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592 SMILES Strings for N-acylethanolamine-hydrolyzing acid amidase

Compound NameSMILES String
BDBM50151039 O=C(N[C@H]1CNC1=O)OCc1ccc(cc1)-c1cocn1 |r|
BDBM50151153 CC(C)(C)c1ccc(COC(=O)N[C@H]2CNC2=O)cc1 |r|
BDBM50151056 O=C(N[C@H]1CNC1=O)OCc1ccc(cc1)-c1cccnc1 |r|
BDBM50151150 O=C(N[C@H]1CNC1=O)OCCCCc1ccccc1 |r|
BDBM32018 CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(C)=O)c3C(=O)c12)C(O)=O
BDBM50061117 CCCCCc1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1
BDBM50171286 CCCCCCCCCCCCCCCNC(=O)CCO
BDBM50171291 CCCCCCCCCCCCCCCC(=O)OC1CCCCC1
BDBM50171294 CCCCCCCCCCCCCCCCOC(=O)CC
BDBM50171299 CCCCCCCCCCCCCCCNC(=O)C1CCCCC1
BDBM50309176 CCCCCCCCCCCCCCCNC(=O)c1ccccc1
BDBM50309177 CCCCCCCCCCCCCCCC(=O)OC1CCCC1
BDBM50318484 CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1 |r,t:11|
BDBM50318485 CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1C(O)=O |r,t:11|
BDBM50318486 [#6]-[#6]-[#6]-[#6]-[#6]-c1cc(-[#8])c2-[#6]=[#6]C([#6])([#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#8]-c2c1 |c:10|
BDBM50318487 [#6]-[#6]-[#6]-[#6]-[#6]-c1cc(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c1
BDBM50389607 C[C@@H]1OC(=O)[C@@H]1NC(=O)CCCCCCc1ccccc1 |r|
BDBM50389007 O=C(N[C@H]1COC1=O)OCc1ccccc1 |r|
BDBM50385113 CCCCCCCCCCCCCCCN
BDBM50385114 CCCCCCCCCCCCCOC(=O)CN
BDBM50389008 O=C(N[C@@H]1COC1=O)OCc1ccccc1 |r|
BDBM50389009 OC[C@H](NC(=O)OCc1ccccc1)C(O)=O |r|
BDBM50389010 OC[C@@H](NC(=O)OCc1ccccc1)C(O)=O
BDBM50389011 O=C(NC1CCC1)OCc1ccccc1
BDBM50389012 O=C(NC1CCC1=O)OCc1ccccc1
BDBM50389013 CC(C)(C)OC(=O)N[C@H]1COC1=O |r|
BDBM50389014 CC(C)(C)OC(=O)N[C@@H]1COC1=O |r|
BDBM50389015 O=C(NCc1ccccc1)N[C@H]1COC1=O |r|
BDBM50389016 O=C(NCc1ccccc1)N[C@@H]1COC1=O |r|
BDBM50389017 C[C@H]1OC(=O)[C@H]1NC(=O)OCc1ccccc1 |r|
BDBM50389018 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccccc1 |r|
BDBM50389019 C[C@H]1OC(=O)[C@H]1NC(=O)OC(C)(C)C |r|
BDBM50389020 C[C@@H]1OC(=O)[C@@H]1NC(=O)OC(C)(C)C |r|
BDBM50389021 C[C@@H]1OC(=O)[C@H]1NC(=O)OC(C)(C)C |r|
BDBM50389022 C[C@H]1OC(=O)[C@@H]1NC(=O)OC(C)(C)C |r|
BDBM50389023 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1 |r|
BDBM50416509 O=C(CCc1ccccc1)N[C@H]1COC1=O |r|
BDBM50416510 O=C(CCc1ccccc1)N[C@@H]1COC1=O |r|
BDBM50416511 OC[C@H](NC(=O)CCc1ccccc1)C(O)=O |r|
BDBM50416512 O=C(CCc1ccccc1)N[C@H]1CCOC1=O |r|
BDBM50416513 O=C(CCc1ccccc1)NC1CCC1
BDBM50416514 O=C(CCc1ccccc1)NC1CCC1=O
BDBM50416515 C[C@H]1OC(=O)[C@H]1NC(=O)CCc1ccccc1 |r|
BDBM50416516 C[C@@H]1OC(=O)[C@@H]1NC(=O)CCc1ccccc1 |r|
BDBM50416517 O=C1OCC1CCCCc1ccccc1
BDBM50416518 O=C(Cc1ccccc1)N[C@H]1COC1=O |r|
BDBM50416519 O=C(CCCCCCc1ccccc1)N[C@H]1COC1=O |r|
BDBM50416520 CCCCCCC(=O)N[C@H]1COC1=O |r|
BDBM50416521 O=C(N[C@H]1COC1=O)c1ccccc1 |r|
BDBM50416522 CCc1ccc(cc1)C(=O)N[C@H]1COC1=O |r|
BDBM50416523 O=C(N[C@H]1COC1=O)c1cccc2ccccc12 |r|
BDBM50416524 O=C(N[C@H]1COC1=O)c1ccc2ccccc2c1 |r|
BDBM50416525 O=C(N[C@@H]1COC1=O)c1ccc2ccccc2c1 |r|
BDBM50416526 O=C(N[C@H]1CCOC1=O)c1ccc2ccccc2c1 |r|
BDBM50416527 CCOC(=O)c1ccc2cc(ccc2c1)C(=O)N[C@H]1COC1=O |r|
BDBM50416528 COc1ccc2cc(ccc2c1)C(=O)N[C@H]1COC1=O |r|
BDBM50416529 O=C(N[C@H]1COC1=O)c1ccc(cc1)C(=O)Oc1ccccc1 |r|
BDBM50416530 O=C(N[C@H]1COC1=O)c1ccc(OCc2ccccc2)cc1 |r|
BDBM50416531 O=C(N[C@H]1COC1=O)c1cccc(c1)-c1ccccc1 |r|
BDBM50416532 O=C(N[C@H]1COC1=O)c1ccc(cc1)-c1ccccc1 |r|
BDBM50439648 CCCCCCC[C@@H](C)OC(=O)N[C@@H]1[C@H](C)OC1=O |r|
BDBM50439649 CCCCCCC[C@H](C)OC(=O)N[C@@H]1[C@H](C)OC1=O |r|
BDBM50439656 CCCCCCCCOC(=O)N[C@@H]1[C@H](C)OC1=O |r|
BDBM50439657 CCCCCCCOC(=O)N[C@@H]1[C@H](C)OC1=O |r|
BDBM50439658 CCCCCCOC(=O)N[C@@H]1[C@H](C)OC1=O |r|
BDBM50439659 CCCCCOC(=O)N[C@@H]1[C@H](C)OC1=O |r|
BDBM50439660 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCc1ccccc1 |r|
BDBM50439661 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCc1ccccc1 |r|
BDBM50439662 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCc1ccccc1 |r|
BDBM50439663 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCCc1ccccc1 |r|
BDBM50439664 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(cc1)-c1ccccc1 |r|
BDBM50439665 C[C@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1 |r|
BDBM50439666 C[C@@H]1OC(=O)[C@H]1NC(=O)OCCCCCc1ccccc1 |r|
BDBM50439667 C[C@H]1OC(=O)[C@H]1NC(=O)OCCCCCc1ccccc1 |r|
BDBM50439668 C[C@@H]1OC(=O)[C@@H]1NC(=O)Oc1ccc(OCc2ccccc2)cc1 |r|
BDBM50439650 CC(C)C(CCCCc1ccccc1)OC(=O)N[C@@H]1[C@H](C)OC1=O |r|
BDBM50439651 CC(CCCCc1ccccc1)OC(=O)N[C@@H]1[C@H](C)OC1=O |r|
BDBM50439652 C[C@@H]1OC(=O)[C@@H]1NC(=O)OC(C)(C)CCCCc1ccccc1 |r|
BDBM50439653 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCC1CCCCC1 |r|
BDBM50439654 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCOCCc1ccccc1 |r|
BDBM50439655 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCOCc1ccccc1 |r|
BDBM50439669 C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1CCC(Cc2ccccc2)CC1 |r,wU:1.0,5.6,(50.85,-38.33,;49.76,-39.42,;48.22,-39.42,;48.22,-40.96,;47.13,-42.05,;49.76,-40.96,;50.85,-42.05,;52.33,-41.65,;52.73,-40.16,;53.42,-42.74,;54.91,-42.34,;55.99,-43.43,;57.47,-43.04,;57.88,-41.55,;59.37,-41.16,;60.45,-42.25,;60.04,-43.74,;61.13,-44.83,;62.62,-44.44,;63.02,-42.94,;61.93,-41.86,;56.79,-40.46,;55.3,-40.85,)|
BDBM50439670 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1cccc(c1)-c1ccccc1 |r|
BDBM50073714 S=C=NCCCCc1ccccc1
BDBM50063527 OCCNC(=O)CCC\C=C/C[C@@H]1[C@@H](\C=C\[C@H](O)CCc2ccccc2)[C@H](O)CC1=O |r|
BDBM50063528 OCCNC(=O)CCC\C=C/C[C@@H]1[C@@H](\C=C\[C@@H](O)CCc2ccccc2)[C@H](O)CC1=O |r|
BDBM50063529 C[C@H](CO)NC(=O)CCC\C=C/C[C@@H]1[C@@H](\C=C\[C@@H](O)CCc2ccccc2)[C@H](O)CC1=O |r|
BDBM50063530 OCCNC(=O)CCC\C=C/C[C@@H]1[C@@H](\C=C\[C@@H](O)CCc2ccc(I)cc2)[C@H](O)CC1=O |r|
BDBM50063532 OCCCNC(=O)CCC\C=C/C[C@@H]1[C@@H](\C=C\[C@@H](O)CCc2ccccc2)[C@H](O)CC1=O |r|
BDBM50032448 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1cc2cc(C)ccc2s1 |r|
BDBM50032452 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc2OCOc2c1 |r|
BDBM50032456 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(cc1)-c1ccc(F)cc1 |r|
BDBM50032460 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCc1ccc(C)cc1 |r|
BDBM50032464 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCC(C)(C)CCc1ccccc1 |r|
BDBM50063531 C[C@@H](CO)NC(=O)CCC\C=C/C[C@@H]1[C@@H](\C=C\[C@@H](O)CCc2ccccc2)[C@H](O)CC1=O |r|
BDBM50032445 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCl |r|
BDBM50032446 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccc(F)cc1 |r|
BDBM50032447 CCCCCCCC#CCOC(=O)N[C@@H]1[C@H](C)OC1=O |r|
BDBM50032449 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(cc1)-c1sccc1Br |r|
BDBM50032450 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(cc1)C(C)(C)C |r|
BDBM50032451 CCCCc1ccc(COC(=O)N[C@@H]2[C@H](C)OC2=O)cc1 |r|
BDBM50032453 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(OC2CCCCC2)cc1 |r|
BDBM50032454 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(cc1)-c1ccc(cc1)C(F)(F)F |r|
BDBM50032455 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(cc1)-c1ccc(C)cc1 |r|
BDBM50032457 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(cc1)-c1ccsc1 |r|
BDBM50032458 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(cc1)C1CCCCC1 |r|
BDBM50032459 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCC#Cc1ccccc1 |r|
BDBM50032461 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCCCc1ccccc1 |r|
BDBM50032462 C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1CCCCC1 |r|
BDBM50032463 C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCC1CCCCC1 |r|
BDBM50032465 C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1(CCCCc2ccccc2)COC1 |r|
BDBM50032466 CCCCC1(COC1)OC(=O)N[C@@H]1[C@H](C)OC1=O |r|
BDBM233794 CC(C)[C@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1 |r|
BDBM233795 CC(C)[C@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(cc1)-c1ccccc1 |r|
BDBM233796 CC(C)[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1 |r|
BDBM233797 CC(C)[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(cc1)-c1ccccc1 |r|
BDBM233798 CC(C)[C@H]1OC(=O)[C@@H]1NC(=O)OC(C)(C)CCCCc1ccccc1 |r|
BDBM233799 CC(C)(C)[C@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1 |r|
BDBM233800 CC(C)(C)[C@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(cc1)-c1ccccc1 |r|
BDBM233801 CC(C)(C)[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1 |r|
BDBM233787 C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1CCC(Cc2ccccc2)CC1 |r,w:9.10,13.14,wU:1.0,5.6,(-4.26,1.86,;-5.35,.77,;-6.89,.77,;-6.89,-.77,;-7.98,-1.86,;-5.35,-.77,;-4.02,-1.54,;-2.69,-.77,;-2.69,.77,;-1.35,-1.54,;-.02,-.77,;1.31,-1.54,;2.65,-.77,;2.65,.77,;3.98,1.54,;5.32,.77,;5.32,-.77,;6.65,-1.54,;7.98,-.77,;7.98,.77,;6.65,1.54,;1.31,1.54,;-.02,.77,)|
BDBM233788 C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1CCC(CC1)=Cc1ccccc1 |r,w:9.10,wU:1.0,5.6,(-4.26,1.86,;-5.35,.77,;-6.89,.77,;-6.89,-.77,;-7.98,-1.86,;-5.35,-.77,;-4.02,-1.54,;-2.69,-.77,;-2.69,.77,;-1.35,-1.54,;-.02,-.77,;1.31,-1.54,;2.65,-.77,;2.65,.77,;1.31,1.54,;-.02,.77,;3.98,1.54,;5.32,.77,;5.32,-.77,;6.65,-1.54,;7.98,-.77,;7.98,.77,;6.65,1.54,)|
BDBM233790 CC[C@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1 |r|
BDBM233792 CC[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1 |r|
BDBM233791 CC[C@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(cc1)-c1ccccc1 |r|
BDBM233776 CC(OC(=O)N[C@@H]1[C@H](C)OC1=O)c1ccc(cc1)-c1ccccc1 |r,w:1.0|
BDBM233777 C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1CCN(CC1)C(=O)c1ccccc1 |r|
BDBM233778 C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1(C)CCCCC1 |r|
BDBM233802 CC(C)(C)[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(cc1)-c1ccccc1 |r|
BDBM50151055 CCc1ccc(COC(=O)N[C@H]2CNC2=O)cc1 |r|
BDBM50151149 FC(F)(F)c1ccc(CCCCOC(=O)N[C@H]2CNC2=O)cc1 |r|
BDBM50151151 CCc1ccc(CCCCOC(=O)N[C@H]2CNC2=O)cc1 |r|
BDBM50151155 O=C(N[C@H]1CNC1=O)OCCCCC1CCCC1 |r|
BDBM50151232 O=C(N[C@H]1CNC1=O)OCCCCC1CCOCC1 |r|
BDBM50151237 CCCc1ccc(COC(=O)N[C@H]2CNC2=O)cc1 |r|
BDBM50151224 O=C(N[C@H]1CNC1=O)OCCCOC1CCCCC1 |r|
BDBM50151242 O=C(N[C@H]1CNC1=O)OCc1ccc(cc1)C1CCCCC1 |r|
BDBM50151221 C[C@@H]1NC(=O)[C@@H]1NC(=O)OCCCCC1CCCCC1 |r|
BDBM50151234 O=C(N[C@H]1CNC1=O)OCCCCCC1CCCCC1 |r|
BDBM50151235 O=C(N[C@H]1CNC1=O)OCCOCC1CCCCC1 |r|
BDBM50151236 C[C@@H]1NC(=O)[C@H]1NC(=O)OCCCCC1CCCCC1 |r|
BDBM233779 C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1(C)CCOCC1 |r|
BDBM233780 C[C@@H]1OC(=O)[C@@H]1NC(=O)OC12CC3CC(CC(C3)C1)C2 |r,TLB:9:10:13:17.16.15,9:10:17:13.14.15,19:10:17:13.14.15,THB:18:10:13:17.16.15,18:16:13:10.19.11,19:14:17:10.18.11|
BDBM233783 CC(CCCCc1ccccc1)OC(=O)N[C@@H]1[C@H](C)OC1=O |r,w:1.0|
BDBM233784 C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1(C)CCCC1 |r|
BDBM233785 C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1(CCCc2ccccc2)COC1 |r|
BDBM233786 CC(C)C(CCCCc1ccccc1)OC(=O)N[C@@H]1[C@H](C)OC1=O |r,w:3.2|
BDBM233793 CC[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(cc1)-c1ccccc1 |r|
BDBM223535 O=C(N[C@H]1CNC1=O)OCc1ccccc1 |r|
BDBM223536 C[C@@H](NC(=O)OCc1ccccc1)C(O)=O |r|
BDBM223537 OC(=O)CNC(=O)OCc1ccccc1
BDBM223538 C[C@H](NC(=O)OCc1ccccc1)C(O)=O |r|
BDBM223539 O=C(CCc1ccccc1)N[C@H]1CCC1=O |r|
BDBM223540 O=C1OC[C@H]1NCCCc1ccccc1 |r|
BDBM50151126 CC(OC(=O)N[C@H]1CNC1=O)c1ccc(cc1)C1CCCCC1 |r|
BDBM50151053 CCCCCCCCC(=O)N[C@H]1CNC1=O |r|
BDBM50151054 O=C(N[C@@H]1CNC1=O)OCCCCC1CCCCC1 |r|
BDBM50151099 O=C(N[C@H]1CNC1=O)OCc1ccc2OCOc2c1 |r|
BDBM50151057 O=C(N[C@H]1CNC1=O)OCCCCC1CCCCC1 |r|
BDBM50151096 CCCOc1ccc(COC(=O)N[C@H]2CNC2=O)cc1 |r|
BDBM50151103 O=C(N[C@H]1CNC1=O)OCc1ccccc1C1CCCCC1 |r|
BDBM50151127 CCCCCCCOC(=O)N[C@H]1CNC1=O |r|
BDBM50151129 O=C(N[C@H]1CNC1=O)OCc1ccc(OC2CCCCC2)cc1 |r|
BDBM50151130 O=C(N[C@H]1CNC1=O)OCC\C=C/c1ccccc1 |r|
BDBM50151144 O=C(N[C@H]1CNC1=O)OCc1cccc(c1)C1CCCCC1 |r|
BDBM50151145 O=C(N[C@H]1CNC1=O)OCCCCc1ccccn1 |r|
BDBM50151146 O=C(N[C@H]1CNC1=O)OCC\C=C\c1ccccc1 |r|
BDBM50151148 O=C(N[C@H]1CNC1=O)OCc1ccc2CCCc2c1 |r|
BDBM50151152 O=C(N[C@H]1CNC1=O)OCc1ccc2CCCCc2c1 |r|
BDBM50151156 CC1(C)NC(=O)[C@@H]1NC(=O)OCCCCC1CCCCC1 |r|
BDBM50151147 COc1ccc(CCCCOC(=O)N[C@H]2CNC2=O)cc1 |r|
BDBM50151220 FC1(F)CCC(CCCCOC(=O)N[C@H]2CNC2=O)CC1 |r|
BDBM50151222 CCCCC1CCC(CC1)OC(=O)N[C@H]1CNC1=O |r,wU:14.14,(-6.41,.92,;-5.34,1.53,;-4,.77,;-2.67,1.54,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;-1.33,-.77,;2.67,-1.54,;2.66,-3.08,;1.6,-3.7,;4,-3.86,;4,-5.4,;5.08,-6.44,;3.99,-7.52,;2.9,-6.43,;1.67,-6.41,)|
BDBM50151223 CC1(C)NC(=O)[C@H]1NC(=O)OCCCCC1CCCCC1 |r|
BDBM50151233 C[C@H]1NC(=O)[C@H]1NC(=O)OCCCCC1CCCCC1 |r|
BDBM50151154 CCCCc1ccc(COC(=O)N[C@H]2CNC2=O)cc1 |r|
BDBM50151225 C[C@H]1NC(=O)[C@@H]1NC(=O)OCCCCC1CCCCC1 |r|
BDBM50151238 O=C(N[C@H]1CNC1=O)OCc1ccc(cc1)-c1ccccc1 |r|
BDBM50151239 O=C(N[C@H]1CNC1=O)OCCCC1CCCCC1 |r|
BDBM50151240 CCCCCCCCOC(=O)N[C@H]1CNC1=O |r|
BDBM50151241 O=C(N[C@H]1CNC1=O)OCCCCCc1ccccc1 |r|
BDBM50209836 CCCCCCCCCCCCCCCNC(=O)c1cc(O)ccc1O
BDBM50209837 CCCCCCCCCCCCCCCNC(=O)c1ccccc1O
BDBM50209838 CCCCCCCCCCCCCCCNC(=O)c1ccncc1
BDBM50209839 CCCCCCCCCCCCCCCNC(=O)[C@@H](O)c1ccccc1 |r|
BDBM50209840 CCCCCCCCCCCCCCCNC(=O)[C@H](O)c1ccccc1 |r|
BDBM50209841 CCCCCCCCCCCCCCCNC(=O)c1ccc2ccccc2c1
BDBM319788 CCCCCCCCCCCCCCCC(=O)N1CCOC1=O
BDBM319789 O=C(CCCCCc1ccccc1)N1CCOC1=O
BDBM319790 O=C(CCCCCCc1ccccc1)N1CCOC1=O
BDBM319791 O=C(CCCCCCCc1ccccc1)N1CCOC1=O
BDBM319792 O=C(CCCCCc1ccsc1)N1CCOC1=O
BDBM319793 O=C(CCCCCC1CCCCC1)N1CCOC1=O
BDBM319794 O=C(CCCCCc1ccoc1)N1CCOC1=O
BDBM319795 Fc1cccc(CCCCCC(=O)N2CCOC2=O)c1
BDBM319796 Clc1cccc(CCCCCC(=O)N2CCOC2=O)c1
BDBM319797 Clc1ccc(CCCCCC(=O)N2CCOC2=O)cc1
BDBM319798 CC(=O)C[C@@H]1COC(=O)N1C(=O)CCCCCc1cccc(C)c1 |r|
BDBM319799 CC(=O)C[C@@H]1COC(=O)N1C(=O)CCCCCc1ccc(C)cc1 |r|
BDBM319800 O=C(N1CCOC1=O)c1cccc(c1)-c1ccccc1
BDBM319801 O=C(Cc1cccc(c1)-c1ccccc1)N1CCOC1=O
BDBM319802 O=C(Cc1ccc(cc1)-c1ccccc1)N1CCOC1=O
BDBM319821 O=C(CCCCCC1CCCNC1)N1CCOC1=O
BDBM319822 O=C(CCCCc1ccccc1)N1CCOC1=O
BDBM319823 Clc1cccc(CCCCC(=O)N2CCOC2=O)c1
BDBM319824 Fc1ccc(CCCCC(=O)N2CCOC2=O)cc1
BDBM319825 Clc1ccc(CCCCCCC(=O)N2CCOC2=O)c(Cl)c1
BDBM319826 Oc1ccc(CCCCCC(=O)N2CCOC2=O)cc1O
BDBM319827 CCCCCCCCCCCCCCCC(=O)N1CCNC1=O
BDBM319828 O=C(N1CCOC1=O)c1ccc(Oc2ccccc2)cc1
BDBM319829 Clc1cccc(Oc2ccc(cc2)C(=O)N2CCOC2=O)c1
BDBM319830 O=C(CCCCCc1c[nH]c2ccccc12)N1CCOC1=O
BDBM319832 O=C(CCCCCc1ccc2ccccc2c1)N1CCOC1=O
BDBM319831 O=C(CCCCCn1ccc(=O)[nH]c1=O)N1CCOC1=O
BDBM319833 Fc1ccc2cc(CCCCCC(=O)N3CCOC3=O)ccc2c1
BDBM319803 O=C(N1CCOC1=O)c1cccc(Oc2ccccc2)c1
BDBM319804 O=C(Cc1cccc(Oc2ccccc2)c1)N1CCOC1=O
BDBM319805 O=C(Cc1ccc(Oc2ccccc2)cc1)N1CCOC1=O
BDBM319806 O=C(N1CCOC1=O)c1cccc(OCc2ccccc2)c1
BDBM319807 O=C(Cc1cccc(OCc2ccccc2)c1)N1CCOC1=O
BDBM319808 O=C(N1CCOC1=O)c1ccc(OCc2ccccc2)cc1
BDBM319809 O=C(Cc1ccc(OCc2ccccc2)cc1)N1CCOC1=O
BDBM319810 CN(C)C[C@@H]1COC(=O)N1C(=O)c1ccc(OCCc2ccccc2)cc1 |r|
BDBM319811 O=C(C1CCC(Cc2ccccc2)CC1)N1CCOC1=O |(2.82,2.31,;2.82,.77,;1.48,,;.15,.77,;-1.18,,;-1.18,-1.54,;-2.52,-2.31,;-3.85,-1.54,;-3.85,,;-5.19,.77,;-6.52,,;-6.52,-1.54,;-5.19,-2.31,;.15,-2.31,;1.48,-1.54,;4.15,,;4.15,-1.54,;5.61,-2.02,;6.52,-.77,;5.61,.48,;6.38,1.81,)|
BDBM319812 O=C(C1CCN(Cc2ccccc2)CC1)N1CCOC1=O
BDBM319813 O=C(C1CCN(Cc2ccncc2)CC1)N1CCOC1=O
BDBM319814 C[C@@H]1COC(=O)N1C(=O)CCCCCc1ccccc1 |r|
BDBM319815 OC(=O)[C@@H]1CCC(=O)N1C(=O)CCCCCc1ccccc1 |r|
BDBM319816 N[C@H]1CN(C(=O)CCCCCc2ccccc2)C(=O)C1 |r|
BDBM319817 N[C@@H]1CN(C(=O)CCCCCc2ccccc2)C(=O)C1 |r|
BDBM319818 Oc1ccc(CCCCCC(=O)N2CCOC2=O)cc1
BDBM319819 Cc1cccc(CCCCCC(=O)N2CCOC2=O)c1
BDBM319820 Cc1ccc(CCCCCC(=O)N2CCOC2=O)cc1
BDBM50234748 COC(=O)N1C[C@H](NC(=O)OCCCCC2CCCCC2)C1=O |r|
BDBM50234749 CON1C[C@H](NC(=O)OCCCCC2CCCCC2)C1=O |r|
BDBM50234750 CON1[C@H](C)[C@H](NC(=O)OCCCCC2CCCCC2)C1=O |r|
BDBM50234752 CON1[C@H](C)[C@@H](NC(=O)OCCCCC2CCCCC2)C1=O |r|
BDBM50234757 C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1OC1CCCCC1 |r|
BDBM50234758 CSCCCON1[C@@H](C)[C@H](NC(=O)OCCCCC2CCCCC2)C1=O |r|
BDBM50234760 C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccc(cc1)C(F)(F)F |r|
BDBM50234745 C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1cccc(c1)S(C)(=O)=O |r|
BDBM50234742 COC(=O)c1ccc(ON2[C@@H](C)[C@H](NC(=O)OCCCCC3CCCCC3)C2=O)cc1 |r|
BDBM50234751 CON1[C@@H](C)[C@@H](NC(=O)OCCCCC2CCCCC2)C1=O |r|
BDBM50234759 C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1OCCCCc1ccccc1 |r|
BDBM50234762 CN1C[C@H](NC(=O)OCCCCC2CCCCC2)C1=O |r|
BDBM50234763 CON1C[C@@H](NC(=O)OCCCCC2CCCCC2)C1=O |r|
BDBM50234753 C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1O |r|
BDBM50234747 CC(=O)N1C[C@H](NC(=O)OCCCCC2CCCCC2)C1=O |r|
BDBM50234765 CCCCCON1[C@@H](C)[C@H](NC(=O)OCCCCC2CCCCC2)C1=O |r|
BDBM50234766 CCOCCON1[C@@H](C)[C@H](NC(=O)OCCCCC2CCCCC2)C1=O |r|
BDBM50234754 CCCON1[C@@H](C)[C@H](NC(=O)OCCCCC2CCCCC2)C1=O |r|
BDBM50234761 C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccc(cc1)-c1ccccc1 |r|
BDBM50234764 CON1[C@@H](C)[C@H](NC(=O)OCCCCC2CCCCC2)C1=O |r|
BDBM50234736 C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1OCCCS(C)(=O)=O |r|
BDBM50234737 C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1OCCCC(C)=O |r|
BDBM50234738 C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1OCCCCC1CCCCC1 |r|
BDBM50234739 C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccccc1 |r|
BDBM50234740 C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccc(C)cc1 |r|
BDBM50234741 C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccc(cc1)[N+]([O-])=O |r|
BDBM50234743 C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccc(Oc2ccccc2)cc1 |r|
BDBM50234744 C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccc(cc1)S(C)(=O)=O |r|
BDBM50234746 C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccccc1S(C)(=O)=O |r|
BDBM50234755 CCCCCCCON1[C@@H](C)[C@H](NC(=O)OCCCCC2CCCCC2)C1=O |r|
BDBM50234756 C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1OC(C)(C)C |r|
BDBM50234735 COCCCON1[C@@H](C)[C@H](NC(=O)OCCCCC2CCCCC2)C1=O |r|
BDBM393337 COc1ccc(cc1OC)-c1ccc(CO[C@H]2C[C@H](C2)N=C=S)c(F)c1 |r,wU:16.16,18.21,(-9.57,-3.03,;-8.08,-3.43,;-6.99,-2.34,;-6.99,-.8,;-5.66,-.03,;-4.32,-.8,;-4.32,-2.34,;-5.66,-3.11,;-6.05,-4.59,;-4.97,-5.68,;-2.99,-.03,;-1.66,-.8,;-.32,-.03,;-.32,1.51,;1.01,2.28,;2.35,1.51,;3.68,2.28,;4.08,3.77,;5.57,3.37,;5.17,1.89,;6.9,4.14,;8.23,4.91,;9.57,5.68,;-1.66,2.28,;-1.66,3.82,;-2.99,1.51,)|
BDBM393338 COc1ncccc1-c1ccc(COC2C[C@@H](C2)N=C=S)c(F)c1 |r,wU:16.19,(-4.28,-5.16,;-4.28,-3.62,;-5.61,-2.85,;-6.94,-3.62,;-8.28,-2.85,;-8.28,-1.31,;-6.94,-.54,;-5.61,-1.31,;-4.28,-.54,;-2.94,-1.31,;-1.61,-.54,;-1.61,1,;-.28,1.77,;1.06,1,;2.39,1.77,;3.88,1.37,;4.28,2.85,;2.79,3.25,;5.61,3.62,;6.94,4.39,;8.28,5.16,;-2.94,1.77,;-2.94,3.31,;-4.28,1,)|
BDBM393339 COc1ccc(cc1F)-c1ccc(COC2C[C@@H](C2)N=C=S)nc1 |r,wU:17.20,(-9.61,-2.85,;-8.28,-3.62,;-6.94,-2.85,;-6.94,-1.31,;-5.61,-.54,;-4.28,-1.31,;-4.28,-2.85,;-5.61,-3.62,;-5.61,-5.16,;-2.94,-.54,;-2.94,1,;-1.61,1.77,;-.28,1,;1.06,1.77,;2.39,1,;3.72,1.77,;5.21,1.37,;5.61,2.85,;4.12,3.25,;6.94,3.62,;8.28,4.39,;9.61,5.16,;-.28,-.54,;-1.61,-1.31,)|
BDBM393340 COc1ccc(cc1F)-c1ccc(F)c(CO[C@H]2C[C@H](C2)N=C=S)c1 |r,wU:17.17,19.22,(-9.61,-1.16,;-8.28,-1.93,;-6.94,-1.15,;-6.94,.38,;-5.61,1.15,;-4.28,.38,;-4.28,-1.15,;-5.61,-1.93,;-5.61,-3.47,;-2.94,1.15,;-2.94,2.69,;-1.61,3.47,;-.28,2.69,;1.06,3.47,;-.28,1.15,;1.06,.38,;2.39,1.15,;3.72,.38,;5.21,.78,;5.61,-.7,;4.12,-1.1,;6.94,-1.47,;8.28,-2.24,;9.61,-3.01,;-1.61,.38,)|
BDBM393341 Fc1cc(Br)ccc1COC1C[C@@H](C1)N=C=S |r,wU:12.15,(-4.28,1.38,;-4.28,-.16,;-5.61,-.93,;-5.61,-2.47,;-6.94,-3.24,;-4.28,-3.24,;-2.94,-2.47,;-2.94,-.93,;-1.61,-.16,;-.28,-.93,;1.06,-.16,;2.55,-.56,;2.94,.93,;1.46,1.33,;4.28,1.7,;5.61,2.47,;6.94,3.24,)|
BDBM393343 Cc1noc(C)c1-c1ccc(COC2C[C@@H](C2)N=C=S)c(F)c1 |r,wU:15.18,(-7.62,-.12,;-7.22,-1.61,;-8.13,-2.85,;-7.22,-4.1,;-5.76,-3.62,;-4.43,-4.39,;-5.76,-2.08,;-4.43,-1.31,;-3.09,-2.08,;-1.76,-1.31,;-1.76,.23,;-.43,1,;.91,.23,;2.24,1,;3.73,.6,;4.13,2.08,;2.64,2.48,;5.46,2.85,;6.8,3.62,;8.13,4.39,;-3.09,1,;-3.09,2.54,;-4.43,.23,)|
BDBM393344 Cn1cc(cn1)-c1ccc(COC2C[C@@H](C2)N=C=S)c(F)c1 |r,wU:14.17,(-7.62,-4.99,;-7.22,-3.5,;-5.76,-3.03,;-5.76,-1.49,;-7.22,-1.01,;-8.13,-2.26,;-4.43,-.72,;-3.09,-1.49,;-1.76,-.72,;-1.76,.82,;-.43,1.59,;.91,.82,;2.24,1.59,;3.73,1.19,;4.13,2.68,;2.64,3.08,;5.46,3.45,;6.8,4.22,;8.13,4.99,;-3.09,1.59,;-3.09,3.13,;-4.43,.82,)|
BDBM393345 Fc1cc(ccc1COC1C[C@@H](C1)N=C=S)-c1cccc(c1)C(F)(F)F |r,wU:11.14,(-2.84,4.08,;-2.84,2.54,;-4.17,1.77,;-4.17,.23,;-2.84,-.54,;-1.51,.23,;-1.51,1.77,;-.17,2.54,;1.16,1.77,;2.49,2.54,;3.98,2.14,;4.38,3.62,;2.89,4.02,;5.71,4.39,;7.05,5.16,;8.38,5.93,;-5.51,-.54,;-6.84,.23,;-8.18,-.54,;-8.18,-2.08,;-6.84,-2.91,;-5.51,-2.08,;-6.84,-4.45,;-6.84,-5.99,;-8.38,-4.45,;-5.3,-4.45,)|
BDBM393346 Fc1cc(ccc1COC1C[C@@H](C1)N=C=S)-c1cccc(OCc2ccccc2)c1 |r,wU:11.14,(-2.94,6,;-2.94,4.46,;-4.28,3.69,;-4.28,2.15,;-2.94,1.38,;-1.61,2.15,;-1.61,3.69,;-.28,4.46,;1.06,3.69,;2.39,4.46,;3.88,4.06,;4.28,5.55,;2.79,5.95,;5.61,6.32,;6.94,7.09,;8.28,7.86,;-5.61,1.38,;-6.94,2.15,;-8.28,1.38,;-8.28,-.16,;-6.94,-.98,;-6.94,-2.52,;-5.61,-3.29,;-5.61,-4.83,;-4.28,-5.6,;-4.28,-7.14,;-5.61,-7.91,;-6.94,-7.14,;-6.94,-5.6,;-5.61,-.16,)|
BDBM393347 Brc1cc(Oc2ccccc2)ccc1CO[C@H]1C[C@H](C1)N=C=S |r,wU:16.17,18.22,(.39,3.24,;-.94,2.47,;-2.28,3.24,;-3.61,2.47,;-4.94,3.24,;-6.28,2.47,;-7.61,3.24,;-8.95,2.47,;-8.95,.93,;-7.61,.16,;-6.28,.93,;-3.61,.93,;-2.28,.16,;-.94,.93,;.39,.16,;1.72,.93,;3.06,.16,;4.55,.56,;4.94,-.93,;3.46,-1.33,;6.28,-1.7,;7.61,-2.47,;8.95,-3.24,)|
BDBM393348 S=C=N[C@@H]1C[C@@H](C1)OCc1ccc(Oc2ccccc2)cc1-c1ccccc1 |r,wU:5.7,3.2,(8.95,-4.39,;7.61,-3.62,;6.28,-2.85,;4.94,-2.08,;4.55,-.6,;3.06,-1,;3.46,-2.48,;1.72,-.23,;.39,-1,;-.94,-.23,;-2.28,-1,;-3.61,-.23,;-3.61,1.31,;-4.94,2.08,;-6.28,1.31,;-7.61,2.08,;-8.95,1.31,;-8.95,-.23,;-7.61,-1,;-6.28,-.23,;-2.28,2.08,;-.94,1.31,;.39,2.08,;1.72,1.31,;3.06,2.08,;3.06,3.62,;1.72,4.39,;.39,3.62,)|
BDBM393349 COc1ccc(cc1F)-c1ccc(O[C@H]2C[C@@H](C2)N=C=S)cc1 |r,wU:16.19,wD:14.14,(-8.95,-3.24,;-7.61,-4.01,;-6.28,-3.24,;-6.28,-1.7,;-4.94,-.93,;-3.61,-1.7,;-3.61,-3.24,;-4.94,-4.01,;-4.94,-5.55,;-2.28,-.93,;-.94,-1.7,;.39,-.93,;.39,.61,;1.72,1.38,;3.06,2.15,;4.55,1.75,;4.94,3.24,;3.46,3.64,;6.28,4.01,;7.61,4.78,;8.95,5.55,;-.94,1.38,;-2.28,.61,)|
BDBM393350 COc1ccc(cc1F)-c1ccc(O[C@H]2C[C@H](C2)N=C=S)cc1 |r,wU:14.14,16.19,(-8.95,-3.24,;-7.61,-4.01,;-6.28,-3.24,;-6.28,-1.7,;-4.94,-.93,;-3.61,-1.7,;-3.61,-3.24,;-4.94,-4.01,;-4.94,-5.55,;-2.28,-.93,;-.94,-1.7,;.39,-.93,;.39,.61,;1.72,1.38,;3.06,2.15,;3.46,3.64,;4.94,3.24,;4.55,1.75,;6.28,4.01,;7.61,4.78,;8.95,5.55,;-.94,1.38,;-2.28,.61,)|
BDBM393351 CN(Cc1ccc(cc1)-c1ccccc1)C1C[C@@H](C1)N=C=S |r,wU:17.21,(1.06,-1.31,;1.06,.23,;-.28,1,;-1.61,.23,;-1.61,-1.31,;-2.94,-2.08,;-4.28,-1.31,;-4.28,.23,;-2.94,1,;-5.61,-2.08,;-6.94,-1.31,;-8.28,-2.08,;-8.28,-3.62,;-6.94,-4.39,;-5.61,-3.62,;2.39,1,;3.88,.6,;4.28,2.08,;2.79,2.48,;5.61,2.85,;6.94,3.62,;8.28,4.39,)|
BDBM393353 CN(Cc1ccc(cc1)-c1ccccc1)C1C[C@@H](C1)N=C=S |r,wD:17.21,(1.06,-1.31,;1.06,.23,;-.28,1,;-1.61,.23,;-1.61,-1.31,;-2.94,-2.08,;-4.28,-1.31,;-4.28,.23,;-2.94,1,;-5.61,-2.08,;-6.94,-1.31,;-8.28,-2.08,;-8.28,-3.62,;-6.94,-4.39,;-5.61,-3.62,;2.39,1,;2.79,2.48,;4.28,2.08,;3.88,.6,;5.61,2.85,;6.94,3.62,;8.28,4.39,)|
BDBM393354 CN(Cc1ccc(cc1)-c1ccc2OCOc2c1)C1C[C@@H](C1)N=C=S |r,wU:20.25,(1.63,-.48,;1.63,1.06,;.3,1.83,;-1.04,1.06,;-1.04,-.48,;-2.37,-1.25,;-3.7,-.48,;-3.7,1.06,;-2.37,1.83,;-5.04,-1.25,;-6.37,-.48,;-7.71,-1.25,;-7.71,-2.79,;-8.85,-3.82,;-8.22,-5.23,;-6.69,-5.07,;-6.37,-3.56,;-5.04,-2.79,;2.96,1.83,;4.45,1.43,;4.85,2.92,;3.36,3.32,;6.18,3.69,;7.52,4.46,;8.85,5.23,)|
BDBM393355 CCN(Cc1ccc(cc1)-c1ccc2OCOc2c1)C1C[C@@H](C1)N=C=S |r,wU:21.26,(2.96,-1.25,;1.63,-.48,;1.63,1.06,;.3,1.83,;-1.04,1.06,;-1.04,-.48,;-2.37,-1.25,;-3.7,-.48,;-3.7,1.06,;-2.37,1.83,;-5.04,-1.25,;-6.37,-.48,;-7.71,-1.25,;-7.71,-2.79,;-8.85,-3.82,;-8.22,-5.23,;-6.69,-5.07,;-6.37,-3.56,;-5.04,-2.79,;2.96,1.83,;4.45,1.43,;4.85,2.92,;3.36,3.32,;6.18,3.69,;7.52,4.46,;8.85,5.23,)|
BDBM393356 S=C=NC[C@H]1C[C@H](C1)OCc1ccc(cc1)-c1ccccc1 |r,wU:6.8,4.3,(8.95,1.31,;7.61,2.08,;6.28,2.85,;4.94,3.62,;3.61,2.85,;3.21,1.37,;1.72,1.77,;2.12,3.25,;.39,1,;-.94,1.77,;-2.28,1,;-2.28,-.54,;-3.61,-1.31,;-4.94,-.54,;-4.94,1,;-3.61,1.77,;-6.28,-1.31,;-7.61,-.54,;-8.95,-1.31,;-8.95,-2.85,;-7.61,-3.62,;-6.28,-2.85,)|
BDBM393357 FC(F)(F)c1cccc(c1)-c1ccc(COC2CCCC(C2)N=C=S)cc1
BDBM393358 COc1ccc(cc1F)-c1ccc(COC2CC[C@@H](CC2)N=C=S)cc1 |r,wU:18.22,(-10,-3.08,;-8.67,-3.85,;-7.34,-3.08,;-7.34,-1.54,;-6,-.77,;-4.67,-1.54,;-4.67,-3.08,;-6,-3.85,;-6,-5.39,;-3.33,-.77,;-2,-1.54,;-.67,-.77,;-.67,.77,;.67,1.54,;2,.77,;3.33,1.54,;4.67,.77,;6,1.54,;6,3.08,;4.67,3.85,;3.33,3.08,;7.34,3.85,;8.67,4.62,;10,5.39,;-2,1.54,;-3.33,.77,)|
BDBM393359 Brc1ccc(CO[C@@H]2CC[C@H](C2)N=C=S)cc1 |r|
BDBM393360 FC(F)(F)c1cccc(c1)-c1ccc(CO[C@H]2Cc3ccccc3[C@H]2N=C=S)cc1 |r|
BDBM393361 COc1ccc(cc1F)-c1ccc(CO[C@@H]2Cc3ccccc3[C@@H]2N=C=S)cc1 |r|
BDBM393362 COc1ccc(cc1)-c1ccc(COC2CN(C2)C#N)cc1
BDBM393363 N#CN1CC(C1)OCc1ccc(cc1)-c1ccccc1
BDBM393364 COc1ccc(c(OC)c1)-c1ccc(COC2CN(C2)C#N)cc1
BDBM393365 N#CN1CC(C1)OCc1cccc(c1)-c1ccccc1
BDBM393366 COc1cccc(c1)-c1ccc(COC2CN(C2)C#N)cc1
BDBM393367 COc1ccc(OC)c(c1)-c1ccc(COC2CN(C2)C#N)cc1
BDBM393368 COc1cccc(-c2ccc(COC3CN(C3)C#N)cc2)c1OC
BDBM393369 FC(F)(F)c1cccc(c1)-c1ccc(COC2CN(C2)C#N)cc1
BDBM393370 FC(F)(F)c1cc(cc(c1)C(F)(F)F)-c1ccc(COC2CN(C2)C#N)cc1
BDBM393371 N#CN1CC(C1)OCc1ccc(cc1)-c1cccnc1
BDBM393372 COc1ccc(cn1)-c1ccc(COC2CN(C2)C#N)cc1
BDBM393373 COc1ncccc1-c1ccc(COC2CN(C2)C#N)cc1
BDBM393374 COc1ccccc1-c1ccc(COC2CN(C2)C#N)cc1
BDBM393375 Cc1ccc(cc1)-c1ccc(COC2CN(C2)C#N)cc1
BDBM393376 Fc1ccc(cc1)-c1ccc(COC2CN(C2)C#N)cc1
BDBM393377 COc1cccc(c1)-c1ccc(COC2CN(C2)C#N)c(F)c1
BDBM393378 COc1cccc(c1)-c1ccc(COC2CN(C2)C#N)c(c1)C(F)(F)F
BDBM393379 COc1cccc(c1)-c1ccc(COC2CN(C2)C#N)c(OC)c1
BDBM393380 N#CN1CC(C1)OCc1ccc(Oc2ccccc2)cc1
BDBM393381 COc1cccc(c1)-c1ccc(cc1)C1(COC2CN(C2)C#N)CC1
BDBM393382 COc1cccc(OC)c1-c1ccc(COC2CN(C2)C#N)cc1
BDBM393383 N#CN1CC(C1)OCc1ccc(cc1)-c1ccc2OCCOc2c1
BDBM393384 N#CN1CC(C1)OCc1ccc(cc1)-c1cccc(OCc2ccccc2)c1
BDBM393385 N#CN1CC(COCc2ccc(cc2)-c2ccccc2)C1
BDBM393386 N#CN1CC(C1)OCc1ccc(Oc2ccccc2)cc1-c1ccccc1
BDBM393387 COc1ccccc1-c1cc(Oc2ccccc2)ccc1COC1CN(C1)C#N
BDBM393388 COc1cccc(c1)-c1cc(Oc2ccccc2)ccc1COC1CN(C1)C#N
BDBM393389 COc1ccc(cc1)-c1cc(Oc2ccccc2)ccc1COC1CN(C1)C#N
BDBM393390 COc1ncccc1-c1cc(Oc2ccccc2)ccc1COC1CN(C1)C#N
BDBM393391 N#CN1CC(C1)OCc1ccc(Oc2ccccc2)cc1-c1ccc(cc1)C#N
BDBM393392 N#CN1CC(C1)OCc1ccc(Oc2ccccc2)cc1-c1ccccc1C#N
BDBM393393 Fc1ccc(cc1)C(Oc1ccc(COC2CN(C2)C#N)c(Br)c1)c1ccc(F)cc1
BDBM393394 COc1cccc(c1)-c1ccc(COC2(C)CN(C2)C#N)cc1
BDBM393395 COc1cccc(c1)-c1ccc(COC2(CN(C2)C#N)c2ccccc2)cc1
BDBM393396 N#CN1CC(C1)(OCc1ccc(cc1)-c1ccc2OCOc2c1)c1ccccc1
BDBM393397 N#CN1CC(C1)(OCc1ccc(cc1)-c1ccc2OCCOc2c1)c1ccccc1
BDBM393398 Brc1ccc(cc1)C(OC1CN(C1)C#N)c1ccccc1
BDBM393399 COc1cccc(c1)-c1ccc(cc1)C(OC1CN(C1)C#N)c1ccccc1
BDBM393400 Cc1noc(C)c1-c1ccc(cc1)C(OC1CN(C1)C#N)c1ccccc1
BDBM393401 Cn1cc(cn1)-c1ccc(cc1)C(OC1CN(C1)C#N)c1ccccc1
BDBM393402 CN(Cc1ccc(cc1)-c1ccccc1)C1CN(C1)C#N
BDBM393403 N#CN1CC[C@@H](C1)OCc1ccc(cc1)-c1ccccc1 |r|
BDBM393404 N#CN1CC[C@H](C1)OCc1ccc(cc1)-c1ccccc1 |r|
BDBM393405 Brc1ccc(OC2CCN(CC2)C#N)cc1
BDBM393406 N#C[C@H]1C[C@@H](C1)OCc1ccc(cc1)-c1ccccc1 |r,wU:2.1,wD:4.6,(7.61,4.01,;6.27,3.24,;4.94,2.47,;4.54,.98,;3.05,1.38,;3.45,2.87,;1.72,.61,;.39,1.38,;-.94,.61,;-.94,-.93,;-2.27,-1.7,;-3.6,-.93,;-3.6,.61,;-2.27,1.38,;-4.94,-1.7,;-6.27,-.93,;-7.61,-1.7,;-7.61,-3.24,;-6.27,-4.01,;-4.94,-3.24,)|
BDBM393407 N#C[C@@H]1C[C@@H](C1)OCc1ccc(cc1)-c1ccccc1 |r,wD:4.6,2.1,(7.61,4.01,;6.27,3.24,;4.94,2.47,;4.54,.98,;3.05,1.38,;3.45,2.87,;1.72,.61,;.39,1.38,;-.94,.61,;-.94,-.93,;-2.27,-1.7,;-3.6,-.93,;-3.6,.61,;-2.27,1.38,;-4.94,-1.7,;-6.27,-.93,;-7.61,-1.7,;-7.61,-3.24,;-6.27,-4.01,;-4.94,-3.24,)|
BDBM393408 COc1cccc(c1)-c1ccc(COC2CN(CC#N)C2)cc1
BDBM393409 Brc1cc(Oc2ccccc2)ccc1COc1ccc(nc1)C#N
BDBM393410 N#Cc1ccc(OCc2ccc(cc2)-c2ccccc2)cn1
BDBM393411 Fc1cc(OCc2ccc(cc2)-c2ccccc2)cnc1C#N
BDBM393412 Fc1cnc(C#N)c(OCc2ccc(cc2)-c2ccccc2)c1
BDBM393413 O=C(OCCCCCc1ccccc1)c1cccc(n1)C#N
BDBM393414 N#Cc1ncc(OCCCCCCc2ccccc2)cn1
BDBM393415 N#Cc1ncc(OCCCCCc2ccccc2)cn1
BDBM393416 N#Cc1ncc(OCCOCCOCc2ccccc2)cn1
BDBM393299 S=C=NCCCCCc1ccccc1
BDBM393300 S=C=NCCCCCCCCc1ccccc1
BDBM393301 S=C=NCCCCCCCCCCc1ccccc1
BDBM393302 S=C=NCCCCCCCc1ccc2ccccc2c1
BDBM393303 CCCCCCCCCCCCCCCC(=O)NCCN=C=S
BDBM393304 O=C(CCCCCCc1ccc2ccccc2c1)NCCN=C=S
BDBM393305 S=C=Nc1ccc(Cc2ccncc2)cc1
BDBM393306 S=C=NCCN1CCN(Cc2ccccc2)CC1
BDBM393307 S=C=NCc1ccc(cc1)N1CCOCC1
BDBM393308 S=C=NCCN1CCC(Cc2ccccc2)CC1
BDBM393309 S=C=NCc1ccc(CN2CCOCC2)cc1
BDBM393310 O=C(OCc1ccccc1)N1CCC(CN=C=S)CC1
BDBM393311 Cc1cncc(Oc2ccc(CN=C=S)cc2)n1
BDBM393312 S=C=NCc1ccc(COc2ccccc2)cc1
BDBM393313 FC(F)(F)c1ccccc1CCCCCCCCCCN=C=S
BDBM393314 COc1ccc(CCCCCCCCCCN=C=S)cc1
BDBM393315 S=C=NCCCCCCCCCCc1ccccn1
BDBM393316 S=C=NCCCCCCCCCCc1ccncc1
BDBM393317 S=C=NCCCCCCCCCCc1ncccn1
BDBM393318 S=C=NCCCCCCCCCCCc1ccccc1
BDBM393319 S=C=NCCCCCCCCCc1ccccc1
BDBM393320 S=C=NCCOCCOCCOCc1ccccc1
BDBM393321 S=C=NCCCOCc1cccc(c1)-c1ccccc1
BDBM393322 S=C=NCCCOCc1ccc(cc1)-c1ccccc1
BDBM393323 S=C=NCCCOCc1ccc(Oc2ccccc2)cc1
BDBM393324 S=C=NCCCCCN1CCC(Cc2ccccc2)CC1
BDBM393325 Cc1ccc(cc1)-c1ccc(CO[C@H]2C[C@@H](C2)N=C=S)cc1 |r,wU:15.18,wD:13.13,(-8.95,-4.39,;-7.61,-3.62,;-7.61,-2.08,;-6.28,-1.31,;-4.94,-2.08,;-4.94,-3.62,;-6.28,-4.39,;-3.61,-1.31,;-2.28,-2.08,;-.94,-1.31,;-.94,.23,;.39,1,;1.72,.23,;3.06,1,;4.55,.6,;4.94,2.08,;3.46,2.48,;6.28,2.85,;7.61,3.62,;8.95,4.39,;-2.28,1,;-3.61,.23,)|
BDBM393326 Cc1ccc(cc1)-c1ccc(CO[C@H]2C[C@H](C2)N=C=S)cc1 |r,wU:13.13,15.18,(-8.95,-4.39,;-7.61,-3.62,;-7.61,-2.08,;-6.28,-1.31,;-4.94,-2.08,;-4.94,-3.62,;-6.28,-4.39,;-3.61,-1.31,;-2.28,-2.08,;-.94,-1.31,;-.94,.23,;.39,1,;1.72,.23,;3.06,1,;3.46,2.48,;4.94,2.08,;4.55,.6,;6.28,2.85,;7.61,3.62,;8.95,4.39,;-2.28,1,;-3.61,.23,)|
BDBM393327 S=C=N[C@H]1C[C@@H](C1)OCc1ccc(cc1)-c1ccccc1 |r,wU:5.7,wD:3.2,(8.28,4.39,;6.94,3.62,;5.61,2.85,;4.28,2.08,;2.79,2.48,;2.39,1,;3.88,.6,;1.06,.23,;-.28,1,;-1.61,.23,;-1.61,-1.31,;-2.94,-2.08,;-4.28,-1.31,;-4.28,.23,;-2.94,1,;-5.61,-2.08,;-6.94,-1.31,;-8.28,-2.08,;-8.28,-3.62,;-6.94,-4.39,;-5.61,-3.62,)|
BDBM393328 S=C=N[C@@H]1C[C@@H](C1)OCc1ccc(cc1)-c1ccccc1 |r,wU:5.7,3.2,(8.28,4.39,;6.94,3.62,;5.61,2.85,;4.28,2.08,;2.79,2.48,;2.39,1,;3.88,.6,;1.06,.23,;-.28,1,;-1.61,.23,;-1.61,-1.31,;-2.94,-2.08,;-4.28,-1.31,;-4.28,.23,;-2.94,1,;-5.61,-2.08,;-6.94,-1.31,;-8.28,-2.08,;-8.28,-3.62,;-6.94,-4.39,;-5.61,-3.62,)|
BDBM393329 Fc1ccc(cc1)-c1ccc(CO[C@H]2C[C@H](C2)N=C=S)c(F)c1 |r,wU:13.13,15.18,(-8.95,-4.39,;-7.61,-3.62,;-7.61,-2.08,;-6.28,-1.31,;-4.94,-2.08,;-4.94,-3.62,;-6.28,-4.39,;-3.61,-1.31,;-2.28,-2.08,;-.94,-1.31,;-.94,.23,;.39,1,;1.72,.23,;3.06,1,;3.46,2.48,;4.94,2.08,;4.55,.6,;6.28,2.85,;7.61,3.62,;8.95,4.39,;-2.28,1,;-2.28,2.54,;-3.61,.23,)|
BDBM393330 COc1ccc(cc1F)-c1ccc(CO[C@H]2C[C@H](C2)N=C=S)c(F)c1 |r,wU:15.15,17.20,(-9.61,-2.85,;-8.28,-3.62,;-6.94,-2.85,;-6.94,-1.31,;-5.61,-.54,;-4.28,-1.31,;-4.28,-2.85,;-5.61,-3.62,;-5.61,-5.16,;-2.94,-.54,;-1.61,-1.31,;-.28,-.54,;-.28,1,;1.06,1.77,;2.39,1,;3.72,1.77,;4.12,3.25,;5.61,2.85,;5.21,1.37,;6.94,3.62,;8.28,4.39,;9.61,5.16,;-1.61,1.77,;-1.61,3.31,;-2.94,1,)|
BDBM393331 COc1cccc(c1)-c1ccc(CO[C@H]2C[C@@H](C2)N=C=S)cc1 |r,wU:16.19,wD:14.14,(-8.28,-5.55,;-6.94,-4.78,;-6.94,-3.24,;-8.28,-2.47,;-8.28,-.93,;-6.94,-.16,;-5.61,-.93,;-5.61,-2.47,;-4.28,-.16,;-2.94,-.93,;-1.61,-.16,;-1.61,1.38,;-.28,2.15,;1.06,1.38,;2.39,2.15,;3.88,1.75,;4.28,3.24,;2.79,3.64,;5.61,4.01,;6.94,4.78,;8.28,5.55,;-2.94,2.15,;-4.28,1.38,)|
BDBM393332 COc1cccc(c1)-c1ccc(CO[C@H]2C[C@H](C2)N=C=S)cc1 |r,wU:14.14,16.19,(-8.28,-5.55,;-6.94,-4.78,;-6.94,-3.24,;-8.28,-2.47,;-8.28,-.93,;-6.94,-.16,;-5.61,-.93,;-5.61,-2.47,;-4.28,-.16,;-2.94,-.93,;-1.61,-.16,;-1.61,1.38,;-.28,2.15,;1.06,1.38,;2.39,2.15,;2.79,3.64,;4.28,3.24,;3.88,1.75,;5.61,4.01,;6.94,4.78,;8.28,5.55,;-2.94,2.15,;-4.28,1.38,)|
BDBM393333 CCOc1ccc(cc1F)-c1ccc(CO[C@H]2C[C@H](C2)N=C=S)c(F)c1 |r,wU:16.16,18.21,(-10.28,-3.62,;-8.95,-2.85,;-7.61,-3.62,;-6.28,-2.85,;-6.28,-1.31,;-4.94,-.54,;-3.61,-1.31,;-3.61,-2.85,;-4.94,-3.62,;-4.94,-5.16,;-2.28,-.54,;-.94,-1.31,;.39,-.54,;.39,1,;1.72,1.77,;3.06,1,;4.39,1.77,;4.79,3.25,;6.28,2.85,;5.88,1.37,;7.61,3.62,;8.95,4.39,;10.28,5.16,;-.94,1.77,;-.94,3.31,;-2.28,1,)|
BDBM393334 CC(C)Oc1ccc(cc1F)-c1ccc(CO[C@H]2C[C@H](C2)N=C=S)c(F)c1 |r,wU:17.17,19.22,(-10.28,-3.62,;-8.95,-2.85,;-8.95,-1.31,;-7.61,-3.62,;-6.28,-2.85,;-6.28,-1.31,;-4.94,-.54,;-3.61,-1.31,;-3.61,-2.85,;-4.94,-3.62,;-4.94,-5.16,;-2.28,-.54,;-.94,-1.31,;.39,-.54,;.39,1,;1.72,1.77,;3.06,1,;4.39,1.77,;4.79,3.25,;6.28,2.85,;5.88,1.37,;7.61,3.62,;8.95,4.39,;10.28,5.16,;-.94,1.77,;-.94,3.31,;-2.28,1,)|
BDBM393335 Fc1cc(ccc1CO[C@H]1C[C@H](C1)N=C=S)-c1ccc2OCCOc2c1 |r,wU:9.9,11.14,(-2.28,3.69,;-2.28,2.15,;-3.61,1.38,;-3.61,-.16,;-2.28,-.93,;-.94,-.16,;-.94,1.38,;.39,2.15,;1.72,1.38,;3.06,2.15,;3.46,3.64,;4.94,3.24,;4.55,1.75,;6.28,4.01,;7.61,4.78,;8.95,5.55,;-4.94,-.93,;-6.28,-.16,;-7.61,-.93,;-7.61,-2.47,;-8.95,-3.24,;-8.95,-4.78,;-7.61,-5.55,;-6.28,-4.78,;-6.28,-3.24,;-4.94,-2.47,)|
BDBM393336 Fc1cc(ccc1CO[C@H]1C[C@H](C1)N=C=S)-c1ccc2OCOc2c1 |r,wU:9.9,11.14,(-2.37,3.37,;-2.37,1.83,;-3.7,1.06,;-3.7,-.48,;-2.37,-1.25,;-1.04,-.48,;-1.04,1.06,;.3,1.83,;1.63,1.06,;2.96,1.83,;3.36,3.32,;4.85,2.92,;4.45,1.43,;6.18,3.69,;7.52,4.46,;8.85,5.23,;-5.04,-1.25,;-6.37,-.48,;-7.71,-1.25,;-7.71,-2.79,;-8.85,-3.82,;-8.22,-5.23,;-6.69,-5.07,;-6.37,-3.56,;-5.04,-2.79,)|
BDBM408807 CCCCc1ccc(OC2CC3CCC(C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1 |TLB:8:9:16:12.13|
BDBM50456931 OC1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCOC1=O |(17.25,-20.75,;15.91,-21.52,;15.9,-23.06,;14.58,-23.83,;13.25,-23.05,;13.24,-21.52,;14.58,-20.75,;11.92,-23.82,;10.58,-23.06,;9.25,-23.83,;7.91,-23.06,;7.91,-21.51,;9.24,-20.74,;10.58,-21.51,;6.58,-20.74,;6.58,-19.2,;5.24,-21.51,;5.17,-23.04,;3.69,-23.46,;2.84,-22.17,;3.8,-20.97,;3.38,-19.48,)|
BDBM50456932 CCCCOc1ccc(cc1)C(=O)N1CCOC1=O
BDBM50456933 CCC(CC)Oc1ccc(cc1)C(=O)N1CCOC1=O
BDBM50456934 O=C(N1CCOC1=O)c1ccc(OC2CCCC2)cc1
BDBM50456953 Nc1ccc(CCCCCC(=O)N2CCOC2=O)cc1
BDBM50456954 CSc1cccc(CCCCCC(=O)N2CCOC2=O)c1
BDBM50456955 Brc1ccc(CCCCCC(=O)N2CCOC2=O)cc1
BDBM50456956 CCCCCCOc1ccc(cc1)C(=O)N1CCOC1=O
BDBM50450751 CCCCCCCCCCCCCCCN=C=S
BDBM50450753 O=C(CCc1ccc(cc1)-c1ccccc1)N1CCCC1
BDBM50450766 O=C(CCCCCCC1CCCCC1)N[C@H]1CNC1=O |r|
BDBM50450767 CCCCCCCCCCC(=O)N[C@H]1CNC1=O |r|
BDBM50450768 CCCCCCCCCC(=O)N[C@H]1CNC1=O |r|
BDBM50450769 [H][C@@]1(NC(=O)OCc2ccc(cc2)-c2ccccc2)C(=O)O[C@@]1([H])C(C)(C)C |r|
BDBM50450773 [H][C@@]1(NC(=O)OCCCCCc2ccccc2)C(=O)O[C@@]1([H])C(C)(C)C |r|
BDBM50456938 Fc1ccc(CCCCCC(=O)N2CCOC2=O)cc1Cl
BDBM50456939 Cc1ccc(CCCCCC(=O)N2CCOC2=O)cc1C
BDBM50456940 FC(F)(F)c1cccc(CCCCCC(=O)N2CCOC2=O)c1
BDBM50456941 NC(=O)c1ccc(CCCCCC(=O)N2CCOC2=O)cc1
BDBM50456942 COc1ccc(CCCCCC(=O)N2CCOC2=O)cc1
BDBM50456943 CSc1ccc(CCCCCC(=O)N2CCOC2=O)cc1
BDBM50456944 Nc1cccc(CCCCCC(=O)N2CCOC2=O)c1
BDBM50456945 NC(=O)c1cccc(CCCCCC(=O)N2CCOC2=O)c1
BDBM50456946 OC(=O)c1cccc(CCCCCC(=O)N2CCOC2=O)c1
BDBM50456947 COc1cccc(CCCCCC(=O)N2CCOC2=O)c1
BDBM50456948 Oc1cccc(CCCCCC(=O)N2CCOC2=O)c1
BDBM50456949 Ic1cccc(CCCCCC(=O)N2CCOC2=O)c1
BDBM50456950 Clc1ccccc1CCCCCC(=O)N1CCOC1=O
BDBM50456951 Cc1ccccc1CCCCCC(=O)N1CCOC1=O
BDBM50456952 Oc1ccc(CCCCCC(=O)N2CCOC2=O)cc1Cl
BDBM50456957 Cc1ccc(Oc2ccc(cc2)C(=O)N2CCOC2=O)cc1
BDBM50456958 FC(F)(F)c1ccc(CCCCCC(=O)N2CCOC2=O)cc1
BDBM50456959 OC(=O)c1ccc(CCCCCC(=O)N2CCOC2=O)cc1
BDBM50456960 OCc1cccc(CCCCCC(=O)N2CCOC2=O)c1
BDBM50456961 Oc1ccccc1CCCCCC(=O)N1CCOC1=O
BDBM50456926 O=C(N1CCOC1=O)c1ccc(OC2CCCCC2)cc1
BDBM50456927 Ic1ccc(CCCCCC(=O)N2CCOC2=O)cc1
BDBM50456928 Brc1cccc(CCCCCC(=O)N2CCOC2=O)c1
BDBM50456929 OCc1ccc(CCCCCC(=O)N2CCOC2=O)cc1
BDBM50456930 O=C(N1CCOC1=O)c1ccc(OC2CCOCC2)cc1
BDBM50456935 Cc1cccc(Oc2ccc(cc2)C(=O)N2CCOC2=O)c1
BDBM50456936 Oc1ccc(Oc2ccc(cc2)C(=O)N2CCOC2=O)cc1
BDBM50456937 Oc1ccc(CCCCCC(=O)N2CCOC2=O)cc1F
BDBM430281 CCS(=O)(=O)c1ccccc1C(=O)N1CCN(C[C@H]1C)c1nc2ccc(F)cc2s1 |r|
BDBM430280 CCS(=O)(=O)c1ccccc1C(=O)N1C(C)CN(CC1C)c1nc2ccc(F)cc2s1
BDBM430297 CCS(=O)(=O)c1ccccc1C(=O)N1CCN(C(C)C1)c1nc2ccc(F)cc2s1
BDBM430296 CCS(=O)(=O)c1ccccc1C(=O)N1CCN(CC1C)c1nc2ccc(F)cc2s1
BDBM430282 CCS(=O)(=O)c1ccccc1C(=O)N1CCN(C[C@@H]1C)c1nc2ccc(F)cc2s1 |r|
BDBM430270 CCS(=O)(=O)c1ccccc1C(=O)N1CCN(CC1)c1nc2cc(F)ccc2s1
BDBM430273 CCS(=O)(=O)c1ccccc1C(=O)N1CCN(CC1)c1nc2cccc(F)c2s1
BDBM430274 Fc1ccc2nc(sc2c1)N1CCN(CC1)C(=O)c1ccccc1S(=O)(=O)C1CCC1
BDBM430276 Fc1ccc2nc(sc2c1)N1CCN(CC1)C(=O)c1ccccc1S(=O)(=O)C1COC1
BDBM430279 CS(=O)(=O)c1ccccc1C(=O)N1CCN(CC1)c1nc2ccc(F)cc2s1
BDBM430284 OCCCS(=O)(=O)c1ccccc1C(=O)N1CCN(CC1)c1nc2ccc(F)cc2s1
BDBM430283 Fc1ccc2nc(sc2c1)N1CCN(CC1)C(=O)c1ccccc1S(=O)(=O)C1CCCC1
BDBM430285 Fc1ccc2nc(sc2c1)N1CCN(CC1)C(=O)c1ccccc1S(=O)(=O)C1CC1
BDBM430286 OCCS(=O)(=O)c1ccccc1C(=O)N1CCN(CC1)c1nc2ccc(F)cc2s1
BDBM430287 CCS(=O)(=O)c1ccccc1C(=O)N1CCN([C@H](C)C1)c1nc2ccc(F)cc2s1 |r|
BDBM430288 CCS(=O)(=O)c1ccccc1C(=O)N1CCN([C@@H](C)C1)c1nc2ccc(F)cc2s1 |r|
BDBM430289 CCS(=O)(=O)c1ccccc1C(=O)N1CCN(C[C@@H]1C)c1nc2ccc(F)cc2o1 |r|
BDBM430290 C[C@H]1CN(CCN1C(=O)c1ccccc1S(=O)(=O)C1CC1)c1nc2ccc(F)cc2o1 |r|
BDBM430291 CCCS(=O)(=O)c1ccccc1C(=O)N1CCN(C[C@@H]1C)c1nc2ccc(F)cc2o1 |r|
BDBM430292 CCS(=O)(=O)c1ccccc1C(=O)N1CCN(CC1)c1nc2ccc(F)cc2o1
BDBM430293 CCCS(=O)(=O)c1ccccc1C(=O)N1CCN(CC1)c1nc2ccc(F)cc2o1
BDBM430294 CCS(=O)(=O)c1ccccc1C(=O)N1CCN(C[C@H]1C)c1nc2ccc(F)cc2o1 |r|
BDBM430295 Fc1ccc2nc(oc2c1)N1CCN(CC1)C(=O)c1ccccc1S(=O)(=O)C1CC1
BDBM430301 CCCS(=O)(=O)c1ccccc1C(=O)N1CCN(C[C@@H]1C)c1nc2ccc(F)cc2s1 |r|
BDBM430302 C[C@H]1CN(CCN1C(=O)c1ccccc1S(=O)(=O)C1CC1)c1nc2ccc(F)cc2s1 |r|
BDBM430303 CCS(=O)(=O)c1ccccc1C(=O)N1CCN(CC1)c1nc2ccc(F)cc2s1
BDBM430304 CCS(=O)(=O)c1ccccc1C(=O)N1CCN(CC1)c1nc2ccccc2s1
BDBM430305 CC(C)S(=O)(=O)c1ccccc1C(=O)N1CCN(CC1)c1nc2ccc(F)cc2s1
BDBM430306 CCCCS(=O)(=O)c1ccccc1C(=O)N1CCN(CC1)c1nc2ccc(F)cc2s1
BDBM430307 Fc1ccc2nc(sc2c1)N1CCN(CC1)C(=O)c1ccccc1S(=O)(=O)C1CCCCC1
BDBM430308 CCS(=O)(=O)c1ccccc1C(=O)N1CCN(CC1)c1nc2ccccc2o1
BDBM430309 CCCS(=O)(=O)c1ccccc1C(=O)N1CCN(CC1)c1nc2ccc(F)cc2s1
BDBM430314 CCS(=O)(=O)c1ccccc1C(=O)N1CCN(CC1CO)c1nc2ccc(F)cc2s1
BDBM430315 CCS(=O)(=O)c1ccccc1C(=O)N1CCN(CC1)c1nc2c(F)cc(F)cc2s1
BDBM430316 CCS(=O)(=O)c1ccccc1C(=O)N1CCN(CC1)c1nc2ccc(F)c(F)c2s1
BDBM430317 CCS(=O)(=O)c1ccccc1C(=O)N1CCN(CC1(C)C)c1nc2ccc(F)cc2s1
BDBM430318 C[C@H]1CN(CCN1C(=O)c1ccccc1S(=O)(=O)C1CC1)c1nc2ccccc2o1 |r|
BDBM50511105 [H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)Oc1cc(CCC)cc(O)c21 |r,t:2|
BDBM50511298 CC(C)CNC(=O)n1c2ccc(cc2oc1=O)C1CCN(C)CC1
BDBM447492 COc1ccc(cc1F)-c1ccc(C(=O)N[C@H]2C[C@H](C2)N=C=S)c(F)c1 |r,wU:16.16,18.21,(-11.73,2.18,;-11.21,.74,;-9.67,.74,;-8.9,2.07,;-7.36,2.07,;-6.59,.74,;-7.36,-.6,;-8.9,-.6,;-9.67,-1.93,;-5.05,.74,;-4.28,-.6,;-2.74,-.6,;-1.97,.74,;-.43,.74,;.34,2.07,;.34,-.6,;1.88,-.6,;2.97,.49,;4.37,-.6,;2.97,-1.68,;6.13,-.6,;7.01,.93,;7.89,2.45,;-2.74,2.07,;-1.97,3.41,;-4.28,2.07,)|
BDBM447493 COc1ccc(cc1F)-c1ccc(cc1)S(=O)(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:19.20,21.25,(-11.93,2.49,;-11.4,1.04,;-9.86,1.04,;-9.09,2.37,;-7.55,2.37,;-6.78,1.04,;-7.55,-.3,;-9.09,-.3,;-9.86,-1.63,;-5.24,1.04,;-4.47,-.3,;-2.93,-.3,;-2.16,1.04,;-2.93,2.37,;-4.47,2.37,;-.62,1.04,;-.62,-.5,;-.62,2.58,;.92,1.04,;2.46,1.04,;3.54,2.13,;5.14,1.04,;3.54,-.05,;7.03,1.04,;7.98,2.68,;8.93,4.32,)|
BDBM447491 COc1ccc(cc1F)-c1ccc(C(=O)O[C@H]2C[C@H](C2)N=C=S)c(F)c1 |r,wU:16.16,18.21,(-11.73,2.18,;-11.21,.74,;-9.67,.74,;-8.9,2.07,;-7.36,2.07,;-6.59,.74,;-7.36,-.6,;-8.9,-.6,;-9.67,-1.93,;-5.05,.74,;-4.28,-.6,;-2.74,-.6,;-1.97,.74,;-.43,.74,;.34,2.07,;.34,-.6,;1.88,-.6,;2.97,.49,;4.37,-.6,;2.97,-1.68,;6.13,-.6,;7.17,.83,;8.2,2.25,;-2.74,2.07,;-1.97,3.41,;-4.28,2.07,)|
BDBM50532210 [H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)c(C(O)=O)c(CCCCC)cc1OC2(C)C |r,c:5|
BDBM50532214 [H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)c(C(O)=O)c(CCC)cc1OC2(C)C |r,c:5|
BDBM50532215 [H][C@]1(CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1O)C(C)=C |r,c:5|
BDBM50532217 [#6]-[#6]-[#6]-[#6]-[#6]-c1cc(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c1-[#6](-[#8])=O
BDBM447494 COc1ccc(cc1F)-c1ccc(cc1)S(=O)(=O)O[C@H]1C[C@H](C1)N=C=S |r,wU:19.20,21.25,(-11.93,2.49,;-11.4,1.04,;-9.86,1.04,;-9.09,2.37,;-7.55,2.37,;-6.78,1.04,;-7.55,-.3,;-9.09,-.3,;-9.86,-1.63,;-5.24,1.04,;-4.47,-.3,;-2.93,-.3,;-2.16,1.04,;-2.93,2.37,;-4.47,2.37,;-.62,1.04,;-.62,-.5,;-.62,2.58,;.92,1.04,;2.46,1.04,;3.54,2.13,;5.14,1.04,;3.54,-.05,;7.03,1.04,;7.98,2.68,;8.93,4.32,)|
BDBM447480 COc1ccc(cc1)-c1ccc(nc1)C(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:17.18,19.23,(-9.61,-3.62,;-8.28,-4.39,;-6.94,-3.62,;-6.94,-2.08,;-5.61,-1.31,;-4.28,-2.08,;-4.28,-3.62,;-5.61,-4.39,;-2.94,-1.31,;-2.94,.23,;-1.61,1,;-.28,.23,;-.28,-1.31,;-1.61,-2.08,;1.06,1,;1.06,2.54,;2.39,.23,;3.72,1,;4.12,2.48,;5.61,2.08,;5.21,.6,;6.94,2.85,;8.28,3.62,;9.61,4.39,)|
BDBM447481 COc1ccc(cc1F)-c1ccc(nc1)C(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:18.19,20.24,(-9.61,-2.85,;-8.28,-3.62,;-6.94,-2.85,;-6.94,-1.31,;-5.61,-.54,;-4.28,-1.31,;-4.28,-2.85,;-5.61,-3.62,;-5.61,-5.16,;-2.94,-.54,;-2.94,1,;-1.61,1.77,;-.28,1,;-.28,-.54,;-1.61,-1.31,;1.06,1.77,;1.06,3.31,;2.39,1,;3.72,1.77,;4.12,3.25,;5.61,2.85,;5.21,1.37,;6.94,3.62,;8.28,4.39,;9.61,5.16,)|
BDBM447482 COc1cccc(c1)-c1ccc(nc1)C(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:17.18,19.23,(-5.61,-5.55,;-6.94,-4.78,;-6.94,-3.24,;-8.28,-2.47,;-8.28,-.93,;-6.94,-.16,;-5.61,-.93,;-5.61,-2.47,;-4.28,-.16,;-4.28,1.38,;-2.94,2.15,;-1.61,1.38,;-1.61,-.16,;-2.94,-.93,;-.28,2.15,;-.28,3.69,;1.06,1.38,;2.39,2.15,;2.79,3.64,;4.28,3.24,;3.88,1.75,;5.61,4.01,;6.94,4.78,;8.28,5.55,)|
BDBM447483 COc1ccc(cc1)-c1ccc(nc1)C(=O)O[C@H]1C[C@H](C1)N=C=S |r,wU:17.18,19.23,(-9.61,-3.62,;-8.28,-4.39,;-6.94,-3.62,;-6.94,-2.08,;-5.61,-1.31,;-4.28,-2.08,;-4.28,-3.62,;-5.61,-4.39,;-2.94,-1.31,;-2.94,.23,;-1.61,1,;-.28,.23,;-.28,-1.31,;-1.61,-2.08,;1.06,1,;1.06,2.54,;2.39,.23,;3.72,1,;4.12,2.48,;5.61,2.08,;5.21,.6,;6.94,2.85,;8.28,3.62,;9.61,4.39,)|
BDBM447484 COc1ccc(cc1)-c1cnc(cn1)C(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:17.18,19.23,(-9.61,-3.62,;-8.28,-4.39,;-6.94,-3.62,;-6.94,-2.08,;-5.61,-1.31,;-4.28,-2.08,;-4.28,-3.62,;-5.61,-4.39,;-2.94,-1.31,;-1.61,-2.08,;-.28,-1.31,;-.28,.23,;-1.61,1,;-2.94,.23,;1.06,1,;1.06,2.54,;2.39,.23,;3.72,1,;4.12,2.48,;5.61,2.08,;5.21,.6,;6.94,2.85,;8.28,3.62,;9.61,4.39,)|
BDBM447486 O=C(N[C@H]1C[C@H](C1)N=C=S)c1ccc(cn1)-c1ccc(cc1)C#N |r,wU:3.2,5.7,(1.06,2.92,;1.06,1.38,;2.39,.61,;3.72,1.38,;4.12,2.87,;5.61,2.47,;5.21,.98,;6.94,3.24,;8.28,4.01,;9.61,4.78,;-.28,.61,;-1.61,1.38,;-2.94,.61,;-2.94,-.93,;-1.61,-1.7,;-.28,-.93,;-4.28,-1.7,;-5.61,-.93,;-6.94,-1.7,;-6.94,-3.24,;-5.61,-4.01,;-4.28,-3.24,;-8.28,-4.01,;-9.61,-4.78,)|
BDBM447487 COc1ccc(Nc2ccc(nc2)C(=O)N[C@H]2C[C@H](C2)N=C=S)cc1 |r,wU:16.16,18.21,(-10.28,-.93,;-8.94,-.16,;-7.61,-.93,;-6.28,-.16,;-4.94,-.93,;-4.94,-2.47,;-3.61,-3.24,;-2.28,-2.47,;-2.28,-.93,;-.94,-.16,;.39,-.93,;.39,-2.47,;-.94,-3.24,;1.72,-.16,;1.72,1.38,;3.06,-.93,;4.39,-.16,;4.79,1.33,;6.28,.93,;5.88,-.56,;7.61,1.7,;8.94,2.47,;10.28,3.24,;-6.28,-3.24,;-7.61,-2.47,)|
BDBM447488 COc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:18.19,20.24,(-9.61,-3.62,;-8.28,-4.39,;-6.94,-3.62,;-6.94,-2.08,;-5.61,-1.31,;-4.28,-2.08,;-4.28,-3.62,;-5.61,-4.39,;-2.94,-1.31,;-2.94,.23,;-1.61,1,;-.28,.23,;-.28,-1.31,;-1.61,-2.08,;1.06,1,;.29,2.33,;1.83,2.33,;2.39,.23,;3.72,1,;4.12,2.48,;5.61,2.08,;5.21,.6,;6.94,2.85,;8.28,3.62,;9.61,4.39,)|
BDBM447489 COc1ccc(cc1)-c1ccc(nc1)S(=O)(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:18.19,20.24,(-9.61,-3.62,;-8.28,-4.39,;-6.94,-3.62,;-6.94,-2.08,;-5.61,-1.31,;-4.28,-2.08,;-4.28,-3.62,;-5.61,-4.39,;-2.94,-1.31,;-2.94,.23,;-1.61,1,;-.28,.23,;-.28,-1.31,;-1.61,-2.08,;1.06,1,;.29,2.33,;1.83,2.33,;2.39,.23,;3.72,1,;4.12,2.48,;5.61,2.08,;5.21,.6,;6.94,2.85,;8.28,3.62,;9.61,4.39,)|
BDBM447490 COc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)O[C@H]1C[C@H](C1)N=C=S |r,wU:18.19,20.24,(-9.61,-3.62,;-8.28,-4.39,;-6.94,-3.62,;-6.94,-2.08,;-5.61,-1.31,;-4.28,-2.08,;-4.28,-3.62,;-5.61,-4.39,;-2.94,-1.31,;-2.94,.23,;-1.61,1,;-.28,.23,;-.28,-1.31,;-1.61,-2.08,;1.06,1,;.29,2.33,;1.83,2.33,;2.39,.23,;3.72,1,;4.12,2.48,;5.61,2.08,;5.21,.6,;6.94,2.85,;8.28,3.62,;9.61,4.39,)|
BDBM447497 COc1ccc(cc1)-c1ccc(OC(=O)N[C@H]2C[C@H](C2)N=C=S)cc1 |r,wU:16.16,18.21,(-10.53,-1.93,;-9.2,-2.7,;-7.86,-1.93,;-7.86,-.39,;-6.53,.39,;-5.2,-.39,;-5.2,-1.93,;-6.53,-2.7,;-3.86,.39,;-3.86,1.93,;-2.53,2.7,;-1.19,1.93,;.14,2.7,;1.47,1.93,;1.47,.39,;2.81,2.7,;4.64,1.93,;6.13,2.32,;6.53,.84,;5.04,.44,;7.86,.07,;9.2,-.7,;10.53,-1.47,;-1.19,.39,;-2.53,-.39,)|
BDBM447498 COc1ccc(nc1)-c1ccc(nc1)C(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:17.18,19.23,(-9.61,-3.62,;-8.28,-4.39,;-6.94,-3.62,;-6.94,-2.08,;-5.61,-1.31,;-4.28,-2.08,;-4.28,-3.62,;-5.61,-4.39,;-2.94,-1.31,;-2.94,.23,;-1.61,1,;-.28,.23,;-.28,-1.31,;-1.61,-2.08,;1.06,1,;1.06,2.54,;2.39,.23,;3.72,1,;4.12,2.48,;5.61,2.08,;5.21,.6,;6.94,2.85,;8.28,3.62,;9.61,4.39,)|
BDBM447499 COc1ccc(cc1)-c1ncc(o1)C(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:16.17,18.22,(-8.34,-3.05,;-7.44,-1.8,;-5.91,-1.96,;-5,-.72,;-3.47,-.88,;-2.84,-2.29,;-3.75,-3.53,;-5.28,-3.37,;-1.31,-2.45,;-.54,-3.78,;.96,-3.46,;1.12,-1.93,;-.28,-1.3,;2.46,-1.16,;2.46,.38,;3.79,-1.93,;5.12,-1.16,;5.52,.33,;7.09,-.07,;6.61,-1.56,;8.44,.67,;8.46,2.21,;8.49,3.75,)|
BDBM447500 COc1ccc(cc1)N1CC(C1)C(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:15.16,17.21,(-7.89,-4.17,;-6.55,-4.94,;-5.22,-4.17,;-5.22,-2.63,;-3.89,-1.86,;-2.55,-2.63,;-2.55,-4.17,;-3.89,-4.94,;-1.22,-1.86,;-.82,-.37,;.67,-.77,;.27,-2.26,;2,,;2,1.54,;3.33,-.77,;4.67,,;5.07,1.49,;6.63,1.08,;6.16,-.4,;7.98,1.83,;8.01,3.37,;8.04,4.91,)|
BDBM447501 COc1ccc(cc1)C12CC(C1)(C2)C(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:16.18,18.23,(-9.11,-.79,;-8.34,.54,;-6.8,.54,;-6.03,-.79,;-4.49,-.79,;-3.72,.54,;-4.49,1.88,;-6.03,1.88,;-2.18,.54,;-1.09,-.54,;,.54,;-1.09,1.63,;-1.11,.88,;1.54,.54,;2.31,1.88,;2.31,-.79,;3.85,-.79,;4.94,.3,;6.11,-.79,;4.94,-1.88,;7.65,-.79,;8.42,.54,;9.19,1.88,)|
BDBM447502 COc1ccc(cc1)-c1cnc(C(=O)N[C@H]2C[C@H](C2)N=C=S)c(c1)N1CCC1 |r,wU:15.15,17.20,(-9.61,-3.78,;-8.28,-4.55,;-6.94,-3.78,;-6.94,-2.24,;-5.61,-1.47,;-4.28,-2.24,;-4.28,-3.78,;-5.61,-4.55,;-2.94,-1.47,;-1.61,-2.24,;-.28,-1.47,;-.28,.07,;1.06,.84,;1.06,2.38,;2.39,.07,;3.72,.84,;4.12,2.32,;5.61,1.93,;5.21,.44,;6.94,2.7,;8.28,3.47,;9.61,4.24,;-1.61,.84,;-2.94,.07,;-1.61,2.38,;-.52,3.47,;-1.61,4.55,;-2.7,3.47,)|
BDBM447503 COc1ccc(cc1)-c1ccc(nc1)C(C)O[C@H]1C[C@H](C1)N=C=S |r,wU:17.18,19.23,(-9.61,-3.62,;-8.28,-4.39,;-6.94,-3.62,;-6.94,-2.08,;-5.61,-1.31,;-4.28,-2.08,;-4.28,-3.62,;-5.61,-4.39,;-2.94,-1.31,;-1.61,-2.08,;-.28,-1.31,;-.28,.23,;-1.61,1,;-2.94,.23,;1.06,1,;1.06,2.54,;2.39,.23,;3.72,1,;4.12,2.48,;5.61,2.08,;5.21,.6,;6.94,2.85,;8.28,3.62,;9.61,4.39,)|
BDBM447504 COc1ccc(cc1F)-c1ccc(nc1)C(C)O[C@H]1C[C@H](C1)N=C=S |r,wU:18.19,20.24,(-9.61,-3.62,;-8.28,-4.39,;-6.94,-3.62,;-5.61,-4.39,;-4.28,-3.62,;-4.28,-2.08,;-5.61,-1.31,;-6.94,-2.08,;-8.28,-1.31,;-2.94,-1.31,;-1.61,-2.08,;-.28,-1.31,;-.28,.23,;-1.61,1,;-2.94,.23,;1.06,1,;1.06,2.54,;2.39,.23,;3.72,1,;4.12,2.48,;5.61,2.08,;5.21,.6,;6.94,2.85,;8.28,3.62,;9.61,4.39,)|
BDBM447505 COc1ccc(cc1)[C@@H]1C[C@@H](C1)C(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:15.16,17.21,wD:10.13,8.8,(-9.22,-3.4,;-7.89,-4.17,;-6.55,-3.4,;-6.55,-1.86,;-5.22,-1.09,;-3.89,-1.86,;-3.89,-3.4,;-5.22,-4.17,;-2.55,-1.09,;-2.15,.4,;-.67,,;-1.07,-1.49,;.67,.77,;.67,2.31,;2,,;3.33,.77,;3.73,2.26,;5.22,1.86,;4.82,.37,;6.55,2.63,;7.89,3.4,;9.22,4.17,)|
BDBM447496 O=C(CCCCCc1ccccc1)N[C@H]1C[C@H](C1)N=C=S |r,wU:14.14,16.19,(.6,1.07,;.6,-.47,;-.73,-1.24,;-2.07,-.47,;-3.4,-1.24,;-4.74,-.47,;-6.07,-1.24,;-7.4,-.47,;-8.74,-1.24,;-10.07,-.47,;-10.07,1.07,;-8.74,1.84,;-7.4,1.07,;1.93,-1.24,;3.27,-.47,;3.67,1.01,;5.29,.7,;4.75,-.87,;6.72,1.52,;6.72,3.16,;6.72,4.8,)|
BDBM447506 COc1ccc(nc1)-c1ccc(CO[C@H]2C[C@H](C2)N=C=S)nc1 |r,wU:14.14,16.19,(-9.61,.12,;-8.28,-.65,;-6.94,.12,;-5.61,-.65,;-4.28,.12,;-4.28,1.66,;-5.61,2.43,;-6.94,1.66,;-2.94,2.43,;-2.94,3.97,;-1.61,4.74,;-.28,3.97,;1.06,4.74,;2.39,3.97,;3.72,4.74,;4.12,6.23,;5.61,5.83,;5.21,4.34,;6.94,6.6,;8.28,7.37,;9.61,8.14,;-.28,2.43,;-1.61,1.66,)|
BDBM447507 COc1ccc(cc1F)-c1ccc(CO[C@H]2C[C@H](C2)N=C=S)nc1 |r,wU:15.15,17.20,(-9.61,.5,;-8.28,-.27,;-6.94,.5,;-5.61,-.27,;-4.28,.5,;-4.28,2.04,;-5.61,2.81,;-6.94,2.04,;-8.28,2.81,;-2.94,2.81,;-1.61,2.04,;-.28,2.81,;-.28,4.35,;1.06,5.12,;2.39,4.35,;3.72,5.12,;4.12,6.61,;5.61,6.21,;5.21,4.73,;6.94,6.98,;8.28,7.75,;9.61,8.52,;-1.61,5.12,;-2.94,4.35,)|
BDBM447462 COc1ccc(\C=C\C(=O)N[C@H]2C[C@H](C2)N=C=S)cc1 |r,wU:11.10,13.15,(-8.95,-2.47,;-7.61,-3.24,;-6.28,-2.47,;-6.28,-.93,;-4.94,-.16,;-3.61,-.93,;-2.28,-.16,;-.94,-.93,;.39,-.16,;.39,1.38,;1.72,-.93,;3.06,-.16,;3.46,1.33,;4.94,.93,;4.55,-.56,;6.28,1.7,;7.61,2.47,;8.95,3.24,;-3.61,-2.47,;-4.94,-3.24,)|
BDBM447463 COc1cccc(c1)-c1ccc(cc1)C(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:17.18,19.23,(-5.61,-5.55,;-6.94,-4.78,;-6.94,-3.24,;-8.28,-2.47,;-8.28,-.93,;-6.94,-.16,;-5.61,-.93,;-5.61,-2.47,;-4.28,-.16,;-4.28,1.38,;-2.94,2.15,;-1.61,1.38,;-1.61,-.16,;-2.94,-.93,;-.28,2.15,;-.28,3.69,;1.06,1.38,;2.39,2.15,;2.79,3.64,;4.28,3.24,;3.88,1.75,;5.61,4.01,;6.94,4.78,;8.28,5.55,)|
BDBM447464 COc1cccc(c1)-c1ccc(cc1)C(=O)O[C@H]1C[C@H](C1)N=C=S |r,wU:17.18,19.23,(-5.61,-5.55,;-6.94,-4.78,;-6.94,-3.24,;-8.28,-2.47,;-8.28,-.93,;-6.94,-.16,;-5.61,-.93,;-5.61,-2.47,;-4.28,-.16,;-4.28,1.38,;-2.94,2.15,;-1.61,1.38,;-1.61,-.16,;-2.94,-.93,;-.28,2.15,;-.28,3.69,;1.06,1.38,;2.39,2.15,;2.79,3.64,;4.28,3.24,;3.88,1.75,;5.61,4.01,;6.94,4.78,;8.28,5.55,)|
BDBM447465 COc1ccc(Oc2ccc(cc2)C(=O)O[C@H]2C[C@H](C2)N=C=S)cc1 |r,wU:16.16,18.21,(-10.28,-.93,;-8.95,-.16,;-7.61,-.93,;-6.28,-.16,;-4.94,-.93,;-4.94,-2.47,;-3.61,-3.24,;-2.28,-2.47,;-2.28,-.93,;-.94,-.16,;.39,-.93,;.39,-2.47,;-.94,-3.24,;1.72,-.16,;1.72,1.38,;3.06,-.93,;4.39,-.16,;4.79,1.33,;6.28,.93,;5.88,-.56,;7.61,1.7,;8.95,2.47,;10.28,3.24,;-6.28,-3.24,;-7.61,-2.47,)|
BDBM447466 O=C(N[C@H]1C[C@H](C1)N=C=S)c1ccc(cc1)N1CCOCC1 |r,wU:3.2,5.7,(-.28,2.54,;-.28,1,;1.06,.23,;2.39,1,;2.79,2.48,;4.28,2.08,;3.88,.6,;5.61,2.85,;6.94,3.62,;8.28,4.39,;-1.61,.23,;-2.94,1,;-4.28,.23,;-4.28,-1.31,;-2.94,-2.08,;-1.61,-1.31,;-5.61,-2.08,;-6.94,-1.31,;-8.28,-2.08,;-8.28,-3.62,;-6.94,-4.39,;-5.61,-3.62,)|
BDBM447467 O=C(N[C@H]1C[C@H](C1)N=C=S)c1ccc(Oc2cccnc2)cc1 |r,wU:3.2,5.7,(.39,1.38,;.39,-.16,;1.72,-.93,;3.06,-.16,;3.46,1.33,;4.94,.93,;4.55,-.56,;6.28,1.7,;7.61,2.47,;8.95,3.24,;-.94,-.93,;-2.28,-.16,;-3.61,-.93,;-3.61,-2.47,;-4.94,-3.24,;-6.28,-2.47,;-6.28,-.93,;-7.61,-.16,;-8.95,-.93,;-8.95,-2.47,;-7.61,-3.24,;-2.28,-3.24,;-.94,-2.47,)|
BDBM447468 COc1ccc(cc1)-c1ccc(C(=O)N[C@H]2C[C@H](C2)N=C=S)c(F)c1 |r,wU:15.15,17.20,(-9.61,-3.62,;-8.28,-4.39,;-6.94,-3.62,;-6.94,-2.08,;-5.61,-1.31,;-4.28,-2.08,;-4.28,-3.62,;-5.61,-4.39,;-2.94,-1.31,;-1.61,-2.08,;-.28,-1.31,;-.28,.23,;1.06,1,;1.06,2.54,;2.39,.23,;3.72,1,;4.12,2.48,;5.61,2.08,;5.21,.6,;6.94,2.85,;8.28,3.62,;9.61,4.39,;-1.61,1,;-1.61,2.54,;-2.94,.23,)|
BDBM447469 COc1ccc(cc1)-c1ccc(C(=O)O[C@H]2C[C@H](C2)N=C=S)c(F)c1 |r,wU:15.15,17.20,(-9.61,-3.62,;-8.28,-4.39,;-6.94,-3.62,;-6.94,-2.08,;-5.61,-1.31,;-4.28,-2.08,;-4.28,-3.62,;-5.61,-4.39,;-2.94,-1.31,;-1.61,-2.08,;-.28,-1.31,;-.28,.23,;1.06,1,;1.06,2.54,;2.39,.23,;3.72,1,;4.12,2.48,;5.61,2.08,;5.21,.6,;6.94,2.85,;8.28,3.62,;9.61,4.39,;-1.61,1,;-1.61,2.54,;-2.94,.23,)|
BDBM447470 COc1ccc(cc1)-c1ccc(C(=O)N[C@]23C[C@@](C2)(C3)N=C=S)c(F)c1 |r|
BDBM447471 COc1ccc2cc(ccc2c1)C(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:15.16,17.21,(-8.95,-2.47,;-7.61,-3.24,;-6.28,-2.47,;-6.28,-.93,;-4.94,-.16,;-3.61,-.93,;-2.28,-.16,;-.94,-.93,;-.94,-2.47,;-2.28,-3.24,;-3.61,-2.47,;-4.94,-3.24,;.39,-.16,;.39,1.38,;1.72,-.93,;3.06,-.16,;3.46,1.33,;4.94,.93,;4.55,-.56,;6.28,1.7,;7.61,2.47,;8.95,3.24,)|
BDBM447473 CC[C@H]1CC[C@@H](CC1)c1ccc(cc1)C(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:17.18,19.23,5.8,wD:2.1,(-9.61,-3.62,;-8.28,-4.39,;-6.94,-3.62,;-5.61,-4.39,;-4.28,-3.62,;-4.28,-2.08,;-5.61,-1.31,;-6.94,-2.08,;-2.94,-1.31,;-2.94,.23,;-1.61,1,;-.28,.23,;-.28,-1.31,;-1.61,-2.08,;1.06,1,;1.06,2.54,;2.39,.23,;3.72,1,;4.12,2.48,;5.61,2.08,;5.21,.6,;6.94,2.85,;8.28,3.62,;9.61,4.39,)|
BDBM447474 COc1ccc(CCC(=O)N[C@H]2C[C@H](C2)N=C=S)cc1 |r,wU:11.10,13.15,(-8.95,-2.47,;-7.61,-3.24,;-6.28,-2.47,;-4.94,-3.24,;-3.61,-2.47,;-3.61,-.93,;-2.28,-.16,;-.94,-.93,;.39,-.16,;.39,1.38,;1.72,-.93,;3.06,-.16,;3.46,1.33,;4.94,.93,;4.55,-.56,;6.28,1.7,;7.61,2.47,;8.95,3.24,;-4.94,-.16,;-6.28,-.93,)|
BDBM447475 COc1ccc(cc1)C#CC(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:13.13,15.18,(-8.95,-3.24,;-7.61,-4.01,;-6.28,-3.24,;-6.28,-1.7,;-4.94,-.93,;-3.61,-1.7,;-3.61,-3.24,;-4.94,-4.01,;-2.28,-.93,;-.94,-.16,;.39,.61,;.39,2.15,;1.72,-.16,;3.06,.61,;3.46,2.1,;4.94,1.7,;4.55,.21,;6.28,2.47,;7.61,3.24,;8.95,4.01,)|
BDBM447476 COc1ccc(cc1)C1CC1C(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:14.15,16.20,(-8.95,-2.47,;-7.61,-3.24,;-6.28,-2.47,;-6.28,-.93,;-4.94,-.16,;-3.61,-.93,;-3.61,-2.47,;-4.94,-3.24,;-2.28,-.16,;-2.28,-1.7,;-.94,-.93,;.39,-.16,;.39,1.38,;1.72,-.93,;3.06,-.16,;3.46,1.33,;4.94,.93,;4.55,-.56,;6.28,1.7,;7.61,2.47,;8.95,3.24,)|
BDBM447477 COc1ccc(CCCC(=O)N[C@H]2C[C@H](C2)N=C=S)cc1 |r,wU:12.11,14.16,(-9.61,.23,;-8.28,1,;-6.94,.23,;-6.94,-1.31,;-5.61,-2.08,;-4.28,-1.31,;-2.94,-2.08,;-1.61,-1.31,;-.28,-2.08,;1.06,-1.31,;1.06,.23,;2.39,-2.08,;3.72,-1.31,;4.12,.17,;5.61,-.23,;5.21,-1.71,;6.94,.54,;8.28,1.31,;9.61,2.08,;-4.28,.23,;-5.61,1,)|
BDBM447478 COc1ccc(cc1)-c1cc(on1)C(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:16.17,18.22,(-9.65,-1.34,;-8.56,-.25,;-7.07,-.65,;-5.98,.44,;-4.5,.04,;-4.1,-1.45,;-5.19,-2.54,;-6.67,-2.14,;-2.61,-1.85,;-1.7,-.6,;-.24,-1.08,;-.24,-2.62,;-1.7,-3.09,;1.09,-.31,;1.09,1.23,;2.43,-1.08,;3.76,-.31,;4.16,1.18,;5.65,.78,;5.25,-.71,;6.98,1.55,;8.31,2.32,;9.65,3.09,)|
BDBM447479 COc1ccc(cc1)N1CCC(CC1)C(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:17.18,19.23,(-9.61,-3.62,;-8.28,-4.39,;-6.94,-3.62,;-6.94,-2.08,;-5.61,-1.31,;-4.28,-2.08,;-4.28,-3.62,;-5.61,-4.39,;-2.94,-1.31,;-2.94,.23,;-1.61,1,;-.28,.23,;-.28,-1.31,;-1.61,-2.08,;1.06,1,;1.06,2.54,;2.39,.23,;3.72,1,;4.12,2.48,;5.61,2.08,;5.21,.6,;6.94,2.85,;8.28,3.62,;9.61,4.39,)|
BDBM50538909 Brc1cc(Oc2ccccc2)ccc1COC1CN(C1)C#N
BDBM50538912 COc1cccc(c1)-c1ccc(cc1)S(=O)(=O)NC1(C)CN(C1)C#N
BDBM50538913 COc1cccc(c1)-c1ccc(cc1)C(=O)N1CCC11CN(C1)C#N
BDBM50538914 COc1cccc(c1)-c1ccc(cc1)S(=O)(=O)N1CCC11CN(C1)C#N
BDBM50538915 N#CN1CC(C1)Oc1ccc(cc1)-c1ccccc1
BDBM50538916 FC(F)(F)c1ccc(cc1)-c1ccc(COC2CN(C2)C#N)cc1
BDBM50538917 COc1ccncc1-c1ccc(COC2CN(C2)C#N)cc1
BDBM50538910 COc1ccc(cc1F)-c1ccc2CN(Cc2c1)C1CN(C1)C#N
BDBM50538911 COc1cccc(c1)-c1ccc(cc1)C(=O)NC1(C)CN(C1)C#N
BDBM50538918 COc1ccc(cc1F)-c1ccc(COC2(CN(C2)C#N)c2cccnc2)c(F)c1
BDBM50538919 COc1ccc(cc1F)-c1ccc(COC2(CN(C2)C#N)C2CC2)c(F)c1
BDBM50538920 N#CN1CC(C1)OC(c1ccccc1)c1cc(cc(c1)-c1ccon1)-c1ccon1
BDBM50538921 Cn1nccc1-c1ccc(cc1)C(OC1CN(C1)C#N)c1ccccc1
BDBM50538922 C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1c1cccc(c1)S(C)(=O)=O |r|
BDBM50539731 [H][C@]12CC[C@]([H])(C[C@H](C1)Oc1ccc(CCCC)cc1)N2CS(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:20:3.2|
BDBM50576132 Fc1cc(ccc1CO[C@H]1C[C@H](C1)N=C=S)-c1cccc(c1)C(F)(F)F |r,wU:9.9,11.14,(10.15,-47.26,;9.39,-48.6,;7.85,-48.61,;7.09,-49.96,;7.88,-51.29,;9.42,-51.27,;10.17,-49.93,;11.71,-49.92,;12.49,-51.25,;14.03,-51.23,;15.11,-50.13,;16.21,-51.21,;15.13,-52.31,;17.75,-51.2,;18.5,-49.86,;19.26,-48.52,;5.55,-49.97,;4.8,-51.31,;3.27,-51.33,;2.48,-50,;3.24,-48.66,;4.77,-48.64,;2.45,-47.33,;1.35,-48.42,;.96,-46.93,;3.21,-45.99,)|
BDBM50576133 COc1cc(ccc1F)-c1ccc(CO[C@H]2C[C@H](C2)N=C=S)c(F)c1 |r,wU:15.15,17.20,(4.44,-53.17,;3.68,-54.51,;4.46,-55.84,;6,-55.82,;6.78,-57.15,;6.03,-58.49,;4.5,-58.51,;3.71,-57.18,;2.17,-57.19,;8.32,-57.13,;9.11,-58.47,;10.65,-58.45,;11.4,-57.11,;12.94,-57.1,;13.72,-58.42,;15.26,-58.41,;16.34,-57.31,;17.44,-58.39,;16.36,-59.49,;18.98,-58.38,;19.76,-59.7,;20.54,-61.03,;10.62,-55.78,;11.38,-54.44,;9.08,-55.79,)|
BDBM50576148 CN(Cc1ccc(cc1)-c1ccccc1)[C@@H]1C[C@@H](C1)N=C=S |r,wU:17.21,15.16,(13.42,-23.76,;14.18,-22.42,;13.4,-21.09,;11.86,-21.1,;11.08,-19.77,;9.54,-19.79,;8.78,-21.13,;9.57,-22.46,;11.11,-22.44,;7.24,-21.14,;6.46,-19.82,;4.92,-19.83,;4.16,-21.17,;4.96,-22.5,;6.49,-22.48,;15.72,-22.41,;16.81,-23.48,;17.89,-22.39,;16.8,-21.31,;19.43,-22.37,;20.22,-23.7,;20.98,-25.02,)|
BDBM50576149 COc1ccc(cc1F)-c1ccc2CN(Cc2c1)[C@@H]1C[C@@H](C1)N=C=S |r,wU:20.25,18.20,(2.71,-32.65,;4.06,-33.4,;5.38,-32.61,;5.37,-31.07,;6.69,-30.29,;8.03,-31.04,;8.06,-32.58,;6.74,-33.37,;6.76,-34.91,;9.35,-30.26,;9.34,-28.72,;10.66,-27.94,;11.99,-28.7,;13.45,-28.2,;14.37,-29.44,;13.47,-30.69,;12,-30.23,;10.69,-31.01,;15.91,-29.42,;16.99,-30.5,;18.08,-29.4,;16.98,-28.32,;19.62,-29.39,;20.4,-30.72,;21.17,-32.04,)|
BDBM50576150 COc1ccc(cc1F)-c1ccc2CN(CCc2c1)[C@@H]1C[C@@H](C1)N=C=S |r,wU:21.26,19.21,(2.24,-37.06,;3.01,-38.39,;4.55,-38.38,;5.32,-37.05,;6.86,-37.05,;7.63,-38.38,;6.87,-39.72,;5.33,-39.72,;4.56,-41.06,;9.17,-38.38,;9.95,-37.05,;11.48,-37.05,;12.24,-38.39,;13.78,-38.38,;14.55,-39.72,;13.78,-41.06,;12.24,-41.05,;11.47,-39.71,;9.94,-39.71,;16.09,-39.72,;17.17,-40.81,;18.27,-39.72,;17.18,-38.63,;19.81,-39.72,;20.58,-41.05,;21.33,-42.38,)|
BDBM50576160 S=C=NC1CN(CCCCCCc2ccccc2)C1
BDBM50576159 COc1ccc(cc1F)-c1ccc(CN2CC(C2)N=C=S)c(F)c1
BDBM50576136 Fc1cc(ccc1CO[C@H]1C[C@H](C1)N=C=S)-c1cccc(OCc2ccccc2)c1 |r,wU:9.9,11.14,(35.2,-35.93,;34.44,-37.27,;32.9,-37.29,;32.13,-38.63,;32.93,-39.96,;34.46,-39.94,;35.22,-38.61,;36.76,-38.59,;37.54,-39.92,;39.08,-39.91,;40.15,-38.81,;41.25,-39.89,;40.17,-40.98,;42.79,-39.87,;43.57,-41.2,;44.34,-42.52,;30.59,-38.65,;29.85,-39.98,;28.31,-40,;27.52,-38.67,;28.28,-37.33,;27.5,-36,;25.96,-36.02,;25.18,-34.69,;25.93,-33.35,;25.15,-32.03,;23.61,-32.04,;22.85,-33.39,;23.64,-34.71,;29.82,-37.32,)|
BDBM50576137 Fc1cc(ccc1CO[C@H]1C[C@H](C1)N=C=S)-c1ccc2OCCc2c1 |r,wU:9.9,11.14,(13.46,-17.55,;12.7,-18.88,;11.16,-18.9,;10.4,-20.24,;11.19,-21.57,;12.73,-21.55,;13.49,-20.22,;15.02,-20.2,;15.81,-21.53,;17.35,-21.52,;18.42,-20.42,;19.52,-21.5,;18.44,-22.59,;21.06,-21.48,;21.84,-22.81,;22.6,-24.13,;8.86,-20.26,;8.09,-18.93,;6.55,-18.94,;5.78,-20.28,;4.27,-20.63,;4.13,-22.17,;5.56,-22.78,;6.58,-21.61,;8.12,-21.59,)|
BDBM50576138 Fc1cc(ccc1CO[C@H]1C[C@H](C1)N=C=S)-c1ccc2CCOc2c1 |r,wU:9.9,11.14,(13,-25.01,;12.24,-26.35,;10.7,-26.36,;9.93,-27.71,;10.73,-29.04,;12.26,-29.02,;13.02,-27.68,;14.56,-27.67,;15.34,-29,;16.88,-28.98,;17.95,-27.88,;19.05,-28.96,;17.97,-30.06,;20.59,-28.95,;21.37,-30.28,;22.13,-31.6,;8.4,-27.72,;7.62,-26.39,;6.08,-26.41,;5.32,-27.75,;3.81,-28.09,;3.67,-29.63,;5.09,-30.24,;6.11,-29.08,;7.65,-29.06,)|
BDBM50576139 S=C=N[C@@H]1C[C@@H](C1)OCc1ccc(cn1)-c1ccc2occc2c1 |r,wU:5.7,3.2,(22.54,-38.89,;21.78,-37.56,;21,-36.24,;19.46,-36.25,;18.36,-35.17,;17.28,-36.27,;18.38,-37.35,;15.74,-36.28,;14.96,-34.96,;13.42,-34.97,;12.64,-33.64,;11.1,-33.65,;10.34,-34.99,;11.13,-36.33,;12.67,-36.31,;8.8,-35.01,;8.02,-33.68,;6.49,-33.7,;5.72,-35.03,;4.21,-35.38,;4.07,-36.92,;5.5,-37.53,;6.52,-36.36,;8.06,-36.35,)|
BDBM50576140 FC1(F)Oc2ccc(cc2O1)-c1ccc(CO[C@H]2C[C@H](C2)N=C=S)nc1 |r,wU:17.18,19.23,(3.76,-46.28,;4.54,-44.95,;3,-44.94,;4.68,-43.41,;6.2,-43.06,;6.96,-41.72,;8.5,-41.71,;9.27,-43.04,;8.53,-44.38,;6.99,-44.39,;5.97,-45.56,;10.81,-43.02,;11.58,-41.68,;13.12,-41.67,;13.9,-43,;15.44,-42.98,;16.22,-44.31,;17.76,-44.3,;18.83,-43.2,;19.93,-44.28,;18.85,-45.38,;21.47,-44.26,;22.25,-45.59,;23.01,-46.91,;13.14,-44.34,;11.61,-44.36,)|
BDBM50576141 COc1ncccc1-c1ccc(CO[C@H]2C[C@H](C2)N=C=S)c(F)c1 |r,wU:14.14,16.19,(8.03,-55.92,;8.77,-54.57,;7.99,-53.25,;6.45,-53.26,;5.65,-51.94,;6.42,-50.6,;7.96,-50.59,;8.73,-51.92,;10.27,-51.9,;11.07,-53.23,;12.61,-53.21,;13.36,-51.88,;14.9,-51.86,;15.68,-53.18,;17.22,-53.17,;18.29,-52.08,;19.39,-53.15,;18.31,-54.25,;20.94,-53.14,;21.71,-54.46,;22.47,-55.78,;12.58,-50.54,;13.33,-49.2,;11.04,-50.56,)|
BDBM50577381 [H][C@]12CCC[C@]([H])(C[C@@H](C1)Oc1cnccn1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:18:17:2.3.4:7.8.9,10:8:2.3.4:17|
BDBM50577382 [H][C@]12COC[C@]([H])(C[C@@H](C1)Oc1cnccn1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:18:17:2.3.4:7.8.9,10:8:2.3.4:17|
BDBM50577383 [H][C@]12CC[C@]([H])(CN(C1)S(=O)(=O)c1c(C)n[nH]c1C)[C@@H]2Oc1cnccn1 |r,TLB:9:7:19:3.2,THB:20:19:7.6.8:3.2|
BDBM50577384 [H][C@]12CCC[C@]([H])(CN(C1)S(=O)(=O)c1c(C)n[nH]c1C)[C@H]2Oc1cnccn1 |r,TLB:10:8:4.3.2:20,21:20:4.3.2:8.9.7|
BDBM50577385 [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccccn1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:16:2.3|
BDBM50577386 [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccccc1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:16:2.3|
BDBM50577387 [H][C@]12CC[C@]([H])(C[C@H](C1)Oc1ccccc1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,THB:9:7:16:2.3|
BDBM50576142 Cn1cc(cn1)-c1ccc(CO[C@H]2C[C@H](C2)N=C=S)c(F)c1 |r,wU:12.12,14.17,(28.57,-16.5,;29.8,-15.58,;31.27,-16.04,;32.16,-14.78,;31.25,-13.55,;29.79,-14.04,;33.7,-14.77,;34.5,-16.1,;36.03,-16.08,;36.79,-14.74,;38.33,-14.73,;39.11,-16.06,;40.65,-16.04,;41.72,-14.94,;42.82,-16.02,;41.74,-17.12,;44.36,-16.01,;45.14,-17.34,;45.9,-18.66,;36.01,-13.41,;36.77,-12.07,;34.47,-13.42,)|
BDBM50576143 COc1cnc(cc1F)-c1cnc(CO[C@H]2C[C@H](C2)N=C=S)c(F)c1 |r,wU:15.15,17.20,(27.48,-23.67,;28.24,-22.33,;29.78,-22.32,;30.58,-23.65,;32.11,-23.63,;32.86,-22.29,;32.08,-20.97,;30.54,-20.98,;29.76,-19.65,;34.4,-22.28,;35.19,-23.61,;36.72,-23.59,;37.48,-22.25,;39.02,-22.24,;39.8,-23.57,;41.34,-23.55,;42.41,-22.45,;43.51,-23.53,;42.43,-24.63,;45.05,-23.52,;45.83,-24.85,;46.59,-26.17,;36.7,-20.92,;37.46,-19.58,;35.16,-20.94,)|
BDBM50576144 COc1cnc(cc1F)-c1ccc(CO[C@H]2C[C@H](C2)N=C=S)cn1 |r,wU:15.15,17.20,(29.99,-31.72,;30.74,-30.38,;32.28,-30.36,;33.08,-31.7,;34.62,-31.68,;35.36,-30.34,;34.59,-29.01,;33.05,-29.02,;32.27,-27.7,;36.9,-30.32,;37.66,-28.98,;39.2,-28.97,;39.99,-30.3,;41.53,-30.29,;42.31,-31.61,;43.85,-31.6,;44.92,-30.5,;46.02,-31.58,;44.94,-32.68,;47.56,-31.57,;48.34,-32.89,;49.1,-34.22,;39.23,-31.64,;37.69,-31.66,)|
BDBM50576145 COc1cnc(cc1F)-c1ccc(CO[C@H]2C[C@H](C2)N=C=S)[n+]([O-])c1 |r,wU:15.15,17.20,(27.02,-39.01,;27.77,-37.67,;29.31,-37.65,;30.11,-38.98,;31.65,-38.96,;32.39,-37.63,;31.62,-36.3,;30.08,-36.31,;29.3,-34.98,;33.93,-37.61,;34.69,-36.27,;36.23,-36.25,;37.01,-37.59,;38.55,-37.57,;39.34,-38.9,;40.88,-38.89,;41.95,-37.79,;43.05,-38.87,;41.97,-39.97,;44.59,-38.85,;45.37,-40.18,;46.13,-41.5,;36.26,-38.92,;37.05,-40.25,;34.72,-38.94,)|
BDBM50576146 COc1ccc(cc1F)-c1ccc(C(C)O[C@H]2C[C@H](C2)N=C=S)c(F)c1 |r,wU:16.16,18.21,(.69,-7.43,;1.45,-6.09,;2.99,-6.07,;3.76,-4.73,;5.3,-4.72,;6.07,-6.05,;5.33,-7.38,;3.79,-7.41,;3.04,-8.75,;7.61,-6.03,;8.4,-7.37,;9.94,-7.35,;10.69,-6.01,;12.23,-5.99,;12.99,-4.65,;13.02,-7.32,;14.56,-7.31,;15.63,-6.21,;16.73,-7.29,;15.64,-8.39,;18.27,-7.27,;19.05,-8.6,;19.81,-9.92,;9.91,-4.68,;10.67,-3.34,;8.37,-4.69,)|
BDBM50576147 COc1ccc(cc1F)-c1ccc(CO[C@H]2C[C@@H](N=C=S)C2(C)C)nc1 |r|
BDBM50577388 [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccc(C)cc1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:17:2.3|
BDBM50577389 [H][C@]12CC[C@]([H])(C[C@H](C1)Oc1ccc(C)cc1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:17:2.3|
BDBM50577390 Cc1n[nH]c(C)c1S(=O)(=O)N1C2CCC1CC(C2)Oc1cccc(C)c1 |TLB:7:10:16.17.15:12.13|
BDBM50577391 [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccccc1C)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:17:2.3|
BDBM50577395 [H][C@]12CC[C@]([H])(C[C@H](C1)Oc1ccc(CCCC)cc1)N2S(=O)(=O)c1c(C)n[nH]c1C |r|
BDBM50577396 [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccc(CCCCCC)cc1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:22:2.3|
BDBM50577397 [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccc(CCC(C)C)cc1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:21:2.3|
BDBM50576151 COc1ccc(cc1F)-c1ccc2CCN(Cc2c1)[C@@H]1C[C@@H](C1)N=C=S |r,wU:21.26,19.21,(7.01,-45.84,;6.23,-47.17,;7.01,-48.51,;6.23,-49.85,;7,-51.18,;8.54,-51.18,;9.32,-49.85,;8.55,-48.51,;9.33,-47.18,;9.31,-52.51,;8.53,-53.85,;9.3,-55.17,;10.83,-55.18,;11.6,-56.52,;13.14,-56.52,;13.91,-55.19,;13.14,-53.85,;11.6,-53.85,;10.84,-52.52,;15.45,-55.19,;16.53,-56.27,;17.63,-55.18,;16.53,-54.09,;19.17,-55.18,;19.94,-56.52,;20.69,-57.85,)|
BDBM50576152 COc1ccc(Oc2ccc(cc2)C(=O)N[C@H]2C[C@H](C2)N=C=S)cc1 |r,wU:18.21,16.16,(5.76,-14.25,;4.99,-15.59,;5.76,-16.92,;7.31,-16.92,;8.08,-18.25,;7.31,-19.58,;8.08,-20.91,;9.62,-20.91,;10.39,-19.58,;11.93,-19.58,;12.69,-20.92,;11.93,-22.24,;10.4,-22.25,;14.23,-20.91,;15,-22.25,;15,-19.58,;16.54,-19.58,;17.62,-18.49,;18.71,-19.58,;17.62,-20.66,;20.25,-19.58,;21.02,-20.91,;21.77,-22.24,;5.77,-19.59,;5,-18.27,)|
BDBM50576153 COc1ccc(cc1)-c1cc(CO[C@H]2C[C@H](C2)N=C=S)on1 |r,wU:15.18,13.13,(3.93,-50.05,;3.76,-51.58,;5.01,-52.49,;6.42,-51.87,;7.66,-52.78,;7.48,-54.31,;6.09,-54.93,;4.84,-54.03,;8.73,-55.22,;10.2,-54.75,;11.11,-55.99,;12.64,-55.99,;13.41,-57.32,;14.95,-57.32,;16.04,-56.23,;17.13,-57.32,;16.03,-58.4,;18.67,-57.31,;19.44,-58.65,;20.19,-59.98,;10.19,-57.24,;8.72,-56.76,)|
BDBM50576154 COc1ccc(cc1)-c1noc(CO[C@H]2C[C@H](C2)N=C=S)n1 |r,wU:16.19,14.14,(26.88,-.91,;26.72,-2.44,;27.96,-3.35,;29.37,-2.73,;30.61,-3.64,;30.44,-5.16,;29.04,-5.79,;27.8,-4.89,;31.68,-6.07,;31.67,-7.62,;33.14,-8.1,;34.06,-6.85,;35.6,-6.84,;36.37,-8.18,;37.91,-8.18,;38.99,-7.09,;40.08,-8.17,;38.98,-9.26,;41.62,-8.17,;42.39,-9.51,;43.14,-10.84,;33.15,-5.6,)|
BDBM50576156 COc1ccc(CCCCCC(=O)N[C@H]2C[C@H](C2)N=C=S)cc1 |r,wU:16.18,14.13,(24.45,-56.52,;25.99,-56.52,;26.76,-55.18,;25.99,-53.84,;26.76,-52.51,;28.29,-52.51,;29.06,-51.18,;30.6,-51.18,;31.37,-49.85,;32.91,-49.84,;33.68,-51.18,;35.22,-51.18,;35.93,-52.39,;35.93,-49.73,;37.47,-49.72,;38.55,-48.63,;39.64,-49.72,;38.55,-50.81,;41.18,-49.72,;41.95,-51.05,;42.7,-52.38,;29.07,-53.84,;28.31,-55.17,)|
BDBM50576157 COc1ccc(cc1F)-c1ccc(CO[C@H]2CC[C@H](C2)N=C=S)nc1 |r|
BDBM50577398 [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccc(cc1)C(F)(F)F)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:20:2.3|
BDBM50577399 [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccc(OC)cc1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:18:2.3|
BDBM50577400 [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccc(cc1)C#N)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:18:2.3|
BDBM50577401 [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccc(F)cc1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:17:2.3|
BDBM50577402 [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccc(OCCC)cc1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:20:2.3|
BDBM50577403 [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccc(COCC)cc1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:20:2.3|
BDBM50577404 [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1cnc(CCCC)cn1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:20:2.3|
BDBM50576158 COc1ccc(cc1F)-c1ccc(CO[C@H]2CC[C@H](CC2)N=C=S)cc1 |r,wU:15.15,18.22,(20.95,-4.14,;21.73,-5.46,;23.27,-5.43,;24.01,-4.09,;25.55,-4.06,;26.34,-5.37,;25.6,-6.73,;24.06,-6.76,;23.32,-8.11,;27.88,-5.35,;28.64,-4.01,;30.17,-3.98,;30.96,-5.3,;32.5,-5.28,;33.29,-6.6,;34.83,-6.57,;35.57,-5.23,;37.12,-5.21,;37.91,-6.53,;37.15,-7.88,;35.62,-7.9,;39.45,-6.51,;40.23,-7.84,;40.99,-9.16,;30.22,-6.64,;28.69,-6.67,)|
BDBM50577405 [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1cnc(COCC)cn1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:20:2.3|
BDBM50577370 CN(CCCOc1cnccn1)S(=O)(=O)c1c(C)n[nH]c1C
BDBM50577392 [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccc(CC)cc1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:18:2.3|
BDBM50577393 [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccc(cc1)C(C)C)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:19:2.3|
BDBM50577394 [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccc(CCCC)cc1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:20:2.3|
BDBM50577375 CCCCc1n[nH]c(C)c1S(=O)(=O)N1CCC(CC1)Oc1cnccn1
BDBM50577376 CCCc1n[nH]c(C)c1S(=O)(=O)N1CCC(CC1)Oc1cnccn1
BDBM50577377 CCc1n[nH]c(C)c1S(=O)(=O)N1CCC(CC1)Oc1cnccn1
BDBM50577378 Cc1cccc(C)c1S(=O)(=O)N1CCC(CC1)Oc1cnccn1
BDBM50577379 Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(CC1)Oc1cnccn1
BDBM50577380 [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1cnccn1)N2S(=O)(=O)c1c(C)n[nH]c1C |r,TLB:9:7:16:2.3|
BDBM50576134 Fc1cc(ccc1CO[C@H]1C[C@H](C1)N=C=S)-c1ccc(OC(F)(F)F)c(F)c1 |r,wU:9.9,11.14,(35.45,-4.95,;34.69,-6.29,;33.15,-6.3,;32.39,-7.64,;33.18,-8.97,;34.72,-8.96,;35.47,-7.62,;37.01,-7.6,;37.79,-8.93,;39.33,-8.92,;40.41,-7.82,;41.51,-8.9,;40.43,-10,;43.05,-8.88,;43.83,-10.21,;44.61,-11.54,;30.85,-7.66,;30.1,-8.99,;28.57,-9.02,;27.78,-7.69,;26.24,-7.7,;25.45,-6.38,;24.35,-7.47,;23.96,-5.97,;26.21,-5.04,;28.54,-6.34,;27.75,-5.02,;30.07,-6.33,)|
BDBM50576135 CC(C)c1ccc(cc1F)-c1ccc(CO[C@H]2C[C@H](C2)N=C=S)c(F)c1 |r,wU:16.16,18.21,(23.74,-28.46,;24.52,-29.79,;23.77,-31.13,;26.06,-29.77,;26.85,-31.1,;28.39,-31.08,;29.13,-29.74,;28.36,-28.41,;26.82,-28.43,;26.04,-27.1,;30.67,-29.72,;31.46,-31.06,;33,-31.04,;33.76,-29.7,;35.3,-29.69,;36.08,-31.01,;37.62,-31,;38.69,-29.9,;39.79,-30.98,;38.71,-32.08,;41.33,-30.97,;42.11,-32.29,;42.87,-33.62,;32.97,-28.37,;33.73,-27.03,;31.43,-28.38,)|
BDBM50576161 COc1ccc(cc1F)-c1ccc(CO[C@]2(C)C[C@@H](C2)N=C=S)c(F)c1 |r,wU:15.15,18.21,(25.83,-25.9,;26.58,-27.25,;28.12,-27.28,;28.91,-25.95,;30.46,-25.98,;31.21,-27.32,;30.42,-28.65,;28.87,-28.63,;28.08,-29.95,;32.75,-27.34,;33.49,-28.69,;35.03,-28.71,;35.82,-27.39,;37.36,-27.4,;38.11,-28.75,;39.65,-28.77,;38.88,-30.09,;40.73,-29.87,;41.83,-28.79,;40.75,-27.69,;43.37,-28.81,;44.12,-30.15,;44.88,-31.48,;35.06,-26.04,;35.84,-24.71,;33.52,-26.02,)|
BDBM50576155 COc1ccc(cc1)C1CC(C1)C(=O)N[C@H]1C[C@H](C1)N=C=S |r,wU:17.21,15.16,(24.85,-26.31,;25.61,-27.64,;27.15,-27.65,;27.93,-26.32,;29.47,-26.32,;30.23,-27.66,;29.46,-28.99,;27.93,-28.99,;31.77,-27.66,;32.86,-26.57,;33.94,-27.66,;32.86,-28.75,;35.48,-27.66,;36.19,-28.88,;36.19,-26.21,;37.73,-26.21,;38.81,-25.12,;39.9,-26.2,;38.81,-27.29,;41.44,-26.2,;42.21,-27.54,;42.96,-28.87,)|
BDBM50577371 CCc1n[nH]c(CC)c1S(=O)(=O)N1CCC(CC1)Oc1cnccn1
BDBM50577372 Cc1[nH]nc(c1S(=O)(=O)N1CCC(CC1)Oc1cnccn1)C(F)(F)F
BDBM50577373 Cc1[nH]nc(c1S(=O)(=O)N1CCC(CC1)Oc1cnccn1)C(C)(C)C
BDBM50577374 CC(C)c1n[nH]c(C)c1S(=O)(=O)N1CCC(CC1)Oc1cnccn1