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409 SMILES Strings for Cytochrome P450 2A6

Compound NameSMILES String
BDBM7461 Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
BDBM7942 C=Cn1ccnc1
BDBM8925 c1ccc2ncc(cc2c1)-c1cccnc1
BDBM10758 NCCc1ccccc1
BDBM11543 N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2 |r,TLB:21:14:23:18.22.19,21:19:14.15.13:23,20:19:14.15.13:23,17:16:14.13.21:22,15:16:14.13.21:22,THB:15:14:22:18.23.16|
BDBM12362 C1CSC(S1)c1ccc(o1)-c1cccnc1
BDBM12363 NCc1ccc(o1)-c1ccccc1
BDBM12364 NCc1ccc(s1)-c1ccccc1
BDBM12365 Cc1cscc1-c1ccccc1
BDBM12366 c1cc(cs1)-c1ccccc1
BDBM12367 Cc1csc(n1)-c1cccnc1
BDBM12368 c1cc(n[nH]1)-c1cccnc1
BDBM12369 NCCCc1cccnc1
BDBM12370 NCc1cc(n[nH]1)-c1cccnc1
BDBM12371 NCc1cc(no1)-c1cccnc1
BDBM12341 NCc1ccc(s1)-c1cccnc1
BDBM12343 CNCc1ccc(s1)-c1cccnc1
BDBM12344 CN(C)Cc1ccc(s1)-c1cccnc1
BDBM12345 NCc1ccc(o1)-c1cccnc1
BDBM12346 CNCc1ccc(o1)-c1cccnc1
BDBM12347 CN(C)Cc1ccc(o1)-c1cccnc1
BDBM12348 NCC#Cc1cccnc1
BDBM12349 CNCC#Cc1cccnc1
BDBM12350 CN(C)CC#Cc1cccnc1
BDBM12351 Cc1ccsc1-c1cccnc1
BDBM12352 Cn1cnc(c1)-c1cccnc1
BDBM12353 Cc1cncn1-c1cccnc1
BDBM12354 Cc1ccsc1-c1ccc(F)nc1
BDBM12355 c1cc(cs1)-c1cccnc1
BDBM12356 Cc1nccn1-c1cccnc1
BDBM12357 c1nc(c[nH]1)-c1cccnc1
BDBM12358 Cc1cscc1-c1cccnc1
BDBM12359 CC(=O)SCc1ccc(o1)-c1cccnc1
BDBM12360 SCc1ccc(o1)-c1cccnc1
BDBM12361 CSCc1ccc(o1)-c1cccnc1
BDBM21358 NCCc1cn(c2ccccc12)S(=O)(=O)c1c(Cl)nc2sccn12
BDBM23450 Oc1cccc2ccccc12
BDBM23989 O=C1CCc2ccccc2C1
BDBM36010 CCCCn1ccnc1
BDBM45882 C(N1CCN=C1c1cccnc1)c1ccccc1 |c:4|
BDBM45885 C(c1cccnc1)n1ccnc1
BDBM45886 c1ncn(n1)-c1cccnc1
BDBM45887 Cc1nc(c[nH]1)-c1cccnc1
BDBM45888 c1nnnn1-c1cccnc1
BDBM82068 CN1CCC[C@@H]1c1cccnc1 |r|
BDBM82069 CN1C(CCC1=O)c1cccnc1
BDBM82070 CN1CCC[C@H]1c1cccnc1 |r|
BDBM84667 CCCn1ccnc1
BDBM84668 CCCCCn1ccnc1
BDBM84669 CCCCCCn1ccnc1
BDBM84670 CCCCCCCn1ccnc1
BDBM84671 CC(C)CCn1ccnc1
BDBM84672 [#6]\[#6](-[#6])=[#6]/[#6]-n1ccnc1
BDBM84673 CC\C=C\Cn1ccnc1
BDBM84674 CC\C=C\CCn1ccnc1
BDBM84676 C=CCCCCn1ccnc1
BDBM84677 [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]/[#6]-n1ccnc1
BDBM84678 CC#CCn1ccnc1
BDBM84679 c1cn(cn1)-c1ccncc1
BDBM84680 CCOC(=O)CCn1ccnc1
BDBM84681 CCOC(=O)CCCn1ccnc1
BDBM84682 OCCCCn1ccnc1
BDBM84683 OCCCCCn1ccnc1
BDBM84684 OC(=O)CCCCn1ccnc1
BDBM84685 N#CCCCCn1ccnc1
BDBM84686 CC(C)=CCC\C(C)=C\Cc1ncc[nH]1 |(-3.96,12.47,;-5.29,11.7,;-6.63,12.47,;-5.29,10.16,;-6.63,9.39,;-6.63,7.85,;-7.96,7.08,;-9.3,7.85,;-7.96,5.54,;-9.3,4.77,;-9.3,3.23,;-10.54,2.33,;-10.07,.87,;-8.53,.87,;-8.05,2.33,)|
BDBM84687 CC(CCC=C(C)C)Cc1ncc[nH]1 |(-6.63,4.77,;-7.96,5.54,;-7.96,7.08,;-6.63,7.85,;-6.63,9.39,;-5.29,10.16,;-5.29,11.7,;-3.96,9.39,;-9.3,4.77,;-9.3,3.23,;-10.54,2.33,;-10.07,.87,;-8.53,.87,;-8.05,2.33,)|
BDBM84688 CCCCCCCCCc1ncc[nH]1
BDBM84689 CC\C=C\Cc1ncc[nH]1
BDBM84690 COc1ccc(cc1)-c1ncco1
BDBM84691 CCCCCCCCCc1ncco1
BDBM84692 COc1ccc(cc1)C1=NCCO1 |t:9|
BDBM84693 CC(C)CCCc1cnccn1
BDBM84694 C=CCCCCCc1cnccn1
BDBM84695 C(Cc1cnccn1)C1CC1
BDBM84696 CCCCCCCCc1cnccn1
BDBM109776 c1cncc(c1)-c1nnn[nH]1
BDBM109777 COc1ccc(cn1)-c1sccc1C
BDBM109778 O=Cc1ccc(o1)-c1cccnc1
BDBM109779 C[N]1(O)CCC[C@H]1c1cccnc1 |r|
BDBM109780 C[N]1=CCC[C@H]1c1cccnc1 |r,t:1|
BDBM109781 CN1CCCC[C@H]1c1cccnc1 |r|
BDBM109782 c1cncc(c1)-c1ccnc(c1)-c1cccnc1
BDBM109747 Cc1cncc(c1)-c1ccsc1
BDBM109748 c1cn(cn1)-c1cccnc1
BDBM109749 Cc1ccsc1-c1cncc(c1)-c1sccc1C
BDBM109750 Cn1cccc1-c1cccnc1
BDBM109751 Nc1ccc(s1)-c1cccnc1
BDBM109752 NC1CC1c1cccnc1
BDBM109753 NCC1CCC(O1)c1cccnc1
BDBM109754 BrCC1CCC(O1)c1cccnc1
BDBM109755 COC(=O)c1cncc(c1)-c1cscc1C
BDBM109757 Cc1ccsc1\C=C\c1cccnc1
BDBM109758 Cc1ccsc1-c1cc(C)cnc1N
BDBM109759 C#Cc1cncc(c1)-c1ccsc1
BDBM109760 CCC1CCC(O1)c1cccnc1
BDBM109761 Cc1ccsc1C#Cc1cccnc1
BDBM109762 C1N[C@@H](CC=C1)c1cccnc1 |r,c:4|
BDBM109763 CCc1cncc(c1)-c1sccc1C
BDBM109764 NCCCc1ccc(o1)-c1cccnc1
BDBM109765 c1cc(cs1)-c1cncc(c1)-c1ccsc1
BDBM109766 Cc1ccsc1-c1cnc(C)c(C)c1
BDBM109767 C1CC[C@H](NC1)c1cccnc1 |r|
BDBM109768 Cc1cnc(N)c(c1)-c1ccsc1
BDBM109769 Cc1cncc(c1)[C@@H]1CCC[N+]1(C)[O-] |r|
BDBM109770 c1cc(cs1)C#Cc1cccnc1
BDBM109771 OCC1CCC(O1)c1cccnc1
BDBM109772 Cc1cscc1-c1cncc(CO)c1
BDBM109773 C1CCC(=NC1)c1cccnc1 |c:3|
BDBM109774 Cc1ccsc1-c1cnc(Cl)c(C)c1
BDBM109775 O=C1CC[C@H](N1)c1cccnc1 |r|
BDBM50003616 CCCC(CCC)C(O)=O
BDBM50004108 CN1CCCC1c1cccnc1
BDBM50005246 CC(N)Cc1ccccc1
BDBM50008072 CC[C@H]1[C@@H](Cc2cncn2C)COC1=O |r|
BDBM50014323 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
BDBM50024210 NCCc1c[nH]c2ccccc12
BDBM50028963 O=c1cc(oc2ccc3ccccc3c12)-c1ccccc1
BDBM50006830 CC(C)n1cc(-c2c(C)n(CC(O)=O)c3ccc(F)cc23)c2ccccc2c1=O |(57.2,-40.02,;55.86,-39.25,;55.86,-37.71,;54.53,-40.02,;54.52,-41.56,;53.19,-42.33,;53.19,-43.87,;54.43,-44.77,;55.89,-44.3,;53.95,-46.24,;54.86,-47.48,;56.39,-47.32,;57.02,-45.92,;57.29,-48.57,;52.41,-46.24,;51.39,-47.37,;49.89,-47.06,;49.41,-45.59,;47.9,-45.27,;50.44,-44.45,;51.94,-44.77,;51.86,-41.56,;50.54,-42.33,;49.21,-41.57,;49.2,-40.03,;50.53,-39.26,;51.86,-40.03,;53.19,-39.25,;53.19,-37.71,)|
BDBM50035415 C1CN[C@@H](C1)c1cccnc1
BDBM50041234 COc1c2occc2cc2ccc(=O)oc12
BDBM50061117 CCCCCc1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1
BDBM50067880 COc1c2ccoc2cc2oc(=O)ccc12
BDBM50075373 COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
BDBM50113851 NC1CC1c1ccccc1
BDBM50125053 C1CN=C(C1)c1cccnc1 |c:2|
BDBM50139370 COc1ccc(C=O)cc1
BDBM50149352 C(C1CCCCC1)n1ccnc1
BDBM50149347 C(C1CC1)n1ccnc1
BDBM50149218 OC(=O)c1cc2ccccc2s1
BDBM50158948 c1ccc(nc1)-c1cccnc1
BDBM50158949 OCc1ccc(o1)-c1cccnc1
BDBM50158950 Cc1cccnc1-c1cccnc1
BDBM50159241 Cc1ccc2ccccc2c1
BDBM50159242 CC(=O)c1ccc2ccc(C)cc2c1
BDBM50159243 Clc1ccc2ccccc2c1
BDBM50159244 Clc1cc2ccccc2cc1Cl
BDBM50159245 Brc1ccc(Br)cc1
BDBM50159246 Clc1cc2cc(Cl)c(Cl)c(Cl)c2cc1Cl
BDBM50159247 Cc1cccc2c(C)cccc12
BDBM50159248 Cc1ccc2cccc(C)c2c1
BDBM50159249 c1ccc2ccccc2c1
BDBM50159250 Oc1ccc2ccccc2c1
BDBM50159251 Clc1cccc2c(Cl)cccc12
BDBM50159252 Clc1ccccc1-c1ccccc1
BDBM50159253 Cc1ccc2ccc(C)nc2c1
BDBM50159254 O=C1CCCc2ccccc12
BDBM50159255 Cc1cc(C)c2ccccc2n1
BDBM50159256 Cc1cnc2ccccc2c1
BDBM50159257 Cc1ccc2cc(C)ccc2c1
BDBM50159258 COc1ccc2ccccc2c1
BDBM50159259 Clc1ccc2ccc(Cl)cc2c1
BDBM50159260 Clc1cccc2ccccc12
BDBM50159262 Cc1cc2ccccc2cn1
BDBM50159263 Clc1ccc(Cl)cc1
BDBM50159264 Clc1ccc2ccccc2c1Cl
BDBM50159265 Cc1ccc(C=O)cc1
BDBM50159266 c1ccc2c(c1)ccc1ccccc21
BDBM50159267 Cc1ccc(CCN)cc1
BDBM50159268 Cc1nccc2ccccc12
BDBM50159269 Clc1ccc(Cl)c2ccccc12
BDBM50159270 Fc1ccc2ccccc2c1
BDBM50159271 Clc1ccc(cc1)-c1ccccc1
BDBM50159272 Brc1ccc2ccccc2c1
BDBM50159273 Cc1ccc2nc(C)ccc2c1
BDBM50159274 Cc1cc(C)c2ccccc2c1
BDBM50159275 Cc1ccc2c(C)cccc2c1
BDBM50158911 CNc1ccc(s1)-c1cccnc1
BDBM50159276 COc1cc2CCC(=O)Cc2cc1OC
BDBM50159277 Cc1ccc2ccccc2n1
BDBM50159278 CCc1ccc2ccccc2c1
BDBM50159279 Cc1cccc2ccccc12
BDBM50158912 CC(=O)c1ccc(s1)-c1cccnc1
BDBM50158913 Fc1ccc(cn1)-c1ccsc1
BDBM50158914 C(c1ccccc1)n1cnc(c1)-c1cccnc1
BDBM50158916 O=Cc1ccc(s1)-c1cccnc1
BDBM50159280 Cc1ccc2ccccc2c1C
BDBM50158917 Cc1cccc(n1)-c1cccnc1
BDBM50158918 c1cncc(c1)-c1cccnc1
BDBM50158919 c1csc(c1)-c1cccnc1
BDBM50158920 C[n+]1c[nH]cc1-c1cccnc1
BDBM50158921 O=NCc1ccc(o1)-c1cccnc1
BDBM50158922 Cc1cn(cn1)-c1cccnc1
BDBM50158923 O=NCc1ccc(s1)-c1cccnc1
BDBM50158924 Brc1cncc(c1)-c1ccsc1
BDBM50158925 C(NCc1ccc(s1)-c1cccnc1)c1ccc(s1)-c1cccnc1
BDBM50158927 Cc1cscc1-c1ccc(F)nc1
BDBM50158928 CCn1cnc(c1)-c1cccnc1
BDBM50158930 c1csc(n1)-c1cccnc1
BDBM50158931 NCc1ccc(cc1)-c1cccnc1
BDBM50158932 c1cncc(c1)-c1cncnc1
BDBM50158933 OCc1ccc(s1)-c1cccnc1
BDBM50158935 COc1ccc(cn1)-c1ccsc1
BDBM50158936 COc1ccc(cn1)-c1cscc1C
BDBM50158938 C(N(Cc1ccc(o1)-c1cccnc1)Cc1ccc(o1)-c1cccnc1)c1ccc(o1)-c1cccnc1
BDBM50158939 Cc1ccc(nc1)-c1cccnc1
BDBM50158940 c1cnc(nc1)-c1cccnc1
BDBM50158941 Cc1ccsc1-c1cncc(Br)c1
BDBM50158942 Cc1ccnc(c1)-c1cccnc1
BDBM50158943 Clc1ccc(cn1)-c1cccnc1
BDBM50158944 Cc1ccsc1-c1cncc(C)c1
BDBM50158945 [O-][N+](=O)c1ccc(s1)-c1cccnc1
BDBM50158946 Cc1cscc1-c1cncc(C)c1
BDBM50158947 C(NCc1ccc(o1)-c1cccnc1)c1ccc(o1)-c1cccnc1
BDBM50159240 Cc1ccc2ccc(C)cc2c1
BDBM50182880 O=Cc1c[nH]c2ccccc12
BDBM50188097 Clc1ccc(Cn2ccnc2)cc1
BDBM50201901 OC(=O)c1c(O)c(nc2c(cccc12)-c1ccccc1)-c1ccc(Cl)cc1
BDBM50201902 Cc1ccc2c(C(O)=O)c(O)c(nc2c1C)-c1ccc(Cl)cc1
BDBM50209569 Oc1c2ccoc2cc2oc(=O)ccc12
BDBM50209505 COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC
BDBM50209506 COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC
BDBM50219566 OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NC2CCN(CC2)S(=O)(=O)Cc2ccccc2)c1
BDBM50224734 CN(C)c1ccc(cc1)-c1nc2ncc(Cl)c(N3CCN(CC(=O)Nc4nccs4)CC3)c2[nH]1
BDBM50225074 N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
BDBM50240772 N[C@@H]1C[C@H]1c1ccccc1 |r|
BDBM50240850 S=C=NCCc1ccccc1
BDBM50237622 NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
BDBM50262939 Cc1nc2cccc(c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1)C(F)(F)F
BDBM50315069 CC(C)N1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2C3CCC2COC3)C2CCOCC2)cc1
BDBM50327419 O=C(Nc1ccncc1)Nc1ccc(cc1)-c1nc(nc(n1)N1CCOCC1)N1C2CCC1COC2
BDBM50318596 CN1CCN(CC1)c1nc2ncc(Br)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
BDBM50318484 CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1 |r,t:11|
BDBM50317425 CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 |r|
BDBM50317426 CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 |r|
BDBM50331544 O=c1ccc2cc3ccoc3cc2o1
BDBM50336507 NNC(=O)c1ccncc1
BDBM50342656 NCc1cc2ccccc2s1
BDBM50358745 NCc1ccc2sccc2c1
BDBM50358746 O=Cc1csc2ccccc12
BDBM50358747 Brc1ccc2[nH]ccc2c1
BDBM50358748 Brc1cccc2[nH]ccc12
BDBM50358749 O=Cc1ccc(cc1)C#N
BDBM50358750 FC(F)(F)COc1cccc(Cl)c1C#N
BDBM50358751 Nc1nnc(SCC#N)s1
BDBM50358752 NCc1csc2ccccc12
BDBM50358753 O=Cc1ccc(cc1)-c1cccs1
BDBM50358201 CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12 |r|
BDBM50351402 Cn1c2cc(N3CCC[C@@](C)(N)C3)n(Cc3cc(F)ccc3C#N)c2c(=O)n(C)c1=O |r|
BDBM50370573 CN1[C@@H](CCC1=O)c1cccnc1 |r|
BDBM50391433 Cn1c2cc(ccc2c2nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3Cl)c2c1=O)C(O)=O |r|
BDBM50401097 Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(O)=O
BDBM50401421 Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1
BDBM50418084 CC1CCc2c(C)coc2C1
BDBM50418102 COc1c2OCCc2cc2ccc(=O)oc12
BDBM50432666 Oc1cc(oc2cccc(=O)c12)-c1ccc2OCC=Cc2c1 |c:20|
BDBM50432667 Oc1cc(oc2cccc(=O)c12)-c1ccc(OCC#C)cc1
BDBM50432668 Oc1cc(oc2cccc(=O)c12)-c1ccc2C=CCOc2c1 |c:18|
BDBM50432669 Oc1cc(oc2cccc(=O)c12)-c1cccc2OCC=Cc12 |c:21|
BDBM50432670 Oc1cc(oc2cccc(=O)c12)-c1cccc(OCC#C)c1
BDBM50432671 Oc1c2C=CCOc2cc2oc(cc(=O)c12)-c1ccccc1 |c:3|
BDBM50432672 Oc1cc2OCC=Cc2c2oc(cc(=O)c12)-c1ccccc1 |c:6|
BDBM50432673 Oc1cc(OCC#C)cc2oc(cc(=O)c12)-c1ccccc1
BDBM50432674 O=c1cc(oc2ccccc12)-c1ccc2OCC=Cc2c1 |c:19|
BDBM50432675 O=c1cc(oc2ccccc12)-c1cccc2OCC=Cc12 |c:20|
BDBM50432676 O=c1cc(oc2ccccc12)-c1cccc2C=CCOc12 |c:18|
BDBM50432677 O=c1cc(oc2c3C=CCOc3ccc12)-c1ccccc1 |c:7|
BDBM50432678 O=c1cc(oc2ccc3OCC=Cc3c12)-c1ccccc1 |c:11|
BDBM50432679 O=c1cc(oc2ccc3C=CCOc3c12)-c1ccccc1 |c:9|
BDBM50435005 CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
BDBM50444546 CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
BDBM50444547 Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C
BDBM50439057 Cc1cncc(Cc2ccc(nc2)-c2ccccc2)c1
BDBM50437204 CCC(CC)(Nc1nc(NC)nc(n1)-n1cncn1)C#N
BDBM50438845 CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
BDBM50438846 CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
BDBM140266 C(Cn1ccnc1)c1ccccc1
BDBM50062551 [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
BDBM50037712 NC(=S)c1csc2ccncc12
BDBM50037713 NCc1cc2ccncc2s1
BDBM50037714 Brc1ccc2scc(C=O)c2c1
BDBM50037715 Cc1ccc2sc(C=O)cc2c1
BDBM50037716 O=Cc1cc2ccccc2s1
BDBM50037717 CNCc1cc2cccnc2s1
BDBM50037718 CNCc1cc2cnccc2s1
BDBM50037719 CN(C)Cc1cc2cnccc2s1
BDBM50037720 O=Cc1cccc2ccsc12
BDBM50037721 O=Cc1cc2cccnc2s1
BDBM50037722 NCc1cc2cnccc2s1
BDBM50037723 O=Cc1ccc2sccc2c1
BDBM50037724 NCc1csc2ccc(Br)cc12
BDBM50037773 CNCc1cc2ccccc2s1
BDBM50037774 NCc1csc2ccc(Cl)cc12
BDBM50037776 O=Cc1cc2ccncc2s1
BDBM50037778 O=Cc1cc2cnccc2s1
BDBM50037780 N#Cc1ccc2occc2c1
BDBM50037781 O=Cc1cc2ccccc2[nH]1
BDBM50037783 Brc1ccc2c(C=O)c[nH]c2c1
BDBM50037784 Brc1cccc2[nH]cc(C=O)c12
BDBM50037883 Clc1ccc2scc(CC#N)c2c1
BDBM50037884 Clc1ccc2scc(C#N)c2c1
BDBM50037885 OCc1csc2ccccc12
BDBM50037886 OCc1cc2ccccc2s1
BDBM50037786 Cc1ccc(cc1)C#N
BDBM50037810 CCc1ccc(cc1)C#N
BDBM50037813 Cc1cc2cc(N)ccc2[nH]1
BDBM50037816 O=Cc1ccc2cc[nH]c2c1
BDBM50037843 Cn1ccc2cc(C=O)ccc12
BDBM50037845 Brc1cc2ccccc2o1
BDBM50037872 O=CCc1coc2ccccc12
BDBM50037876 NCc1cc2cc(Br)ccc2o1
BDBM50037878 Brc1ccc2oc(C=O)cc2c1
BDBM50037879 N#Cc1cc2ccccc2o1
BDBM50037880 O=Cc1cc2ccccc2o1
BDBM50037881 ClC(=O)c1csc2ccccc12
BDBM50037882 Cc1csc2ccc(Cl)cc12
BDBM50081468 CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1
BDBM50059654 Cc1ccc(cn1)-c1ncn(n1)-c1ccc(Nc2nccc(n2)-c2cccc(c2)N2CCOCC2)cc1
BDBM50037779 O=Cc1ccc2occc2c1
BDBM50037782 O=Cc1ccc2[nH]ccc2c1
BDBM50037815 Cn1ccc2ccc(C=O)cc12
BDBM50037877 OCc1cc2cc(Br)ccc2o1
BDBM60953 O=Cc1ccccc1
BDBM50101990 CN(C)c1ccc(C=O)cc1
BDBM50101991 C[C@@H]1CCc2c(C)coc2C1 |r|
BDBM50153594 CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)|
BDBM247367 Cn1cc(cn1)-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
BDBM247368 Cc1nn(C)c(C)c1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
BDBM247369 Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
BDBM247370 Cc1nc(CN2CCN(CC2)c2c(Cl)cnc3[nH]c(nc23)-c2cn(C)nc2C)no1
BDBM247371 Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
BDBM50237535 CCCCCCCC(=O)CCc1ccc(O)c(OC)c1
BDBM50236754 O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br
BDBM328993 FC(F)(F)c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
BDBM329000 CC(C)(O)C#Cc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
BDBM50237536 CCCCC\C=C\C(=O)CCc1ccc(O)c(OC)c1
BDBM50239606 OC1CN(C1)C(=O)CC1(C2CC3CC1CC(C2)[C@H]3O)c1ccccc1 |r,wD:17.21,TLB:16:15:8.9.10:12,7:8:14.16.15:10.11.12,7:8:12:14.15.17,THB:16:9:12:14.15.17,18:17:8.9.10:12,17:15:8:10.11.12,17:11:8:14.16.15,19:8:14.16.15:10.11.12,19:8:12:14.15.17,(43.24,-21.55,;43.72,-20.08,;43.03,-18.71,;44.4,-18.01,;45.1,-19.38,;44.88,-16.54,;43.63,-15.64,;46.35,-16.07,;47.49,-17.11,;48.99,-16.68,;48.98,-15.1,;50.02,-13.87,;48.67,-14.34,;48.68,-15.83,;50,-16.32,;51.4,-15.97,;50.4,-17.25,;51.42,-14.44,;52.71,-13.59,;47.48,-18.64,;46.13,-19.39,;46.12,-20.93,;47.44,-21.71,;48.79,-20.95,;48.79,-19.41,)|
BDBM50239781 COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
BDBM50261310 Fc1ccc(nc1)-c1nc2CN(CCc2o1)C(=O)c1cccc(F)c1
BDBM50261323 Fc1ccc(nc1)-c1nc2CN(CCc2o1)C(=O)c1cc(F)cc(Cl)c1
BDBM50261324 Fc1ccc(nc1)-c1cc2CN(CCn2n1)C(=O)c1cc(F)cc(Cl)c1
BDBM50261325 Fc1ccc(nc1)-c1nc2CN(CCc2o1)C(=O)c1ccccc1
BDBM50250939 COCCCc1ccc2oc(cc2c1)-c1ccc(OC)c(OC)c1
BDBM50272591 Cl.Cl.C[C@@H](N[C@H]1CCN(C1)c1ccc(CC(O)=O)cc1)c1cccc2ccccc12 |r|
BDBM50467582 CCCCc1ccccc1NCc1ccc(s1)C(=O)Nc1nc(CC(O)=O)cs1
BDBM50452361 COc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC
BDBM50286071 Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12
BDBM50366405 Cl.Cl.CCc1ccncc1C#CCN
BDBM50366406 Cl.Cl.NCC#Cc1cnccc1-c1ccoc1
BDBM50366407 Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1ccoc1
BDBM50366408 Cl.Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1ccncc1
BDBM50366409 Cl.Cl.Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1cncnc1
BDBM406663 Fc1cccc(F)c1-c1cc(Nc2ccc(cc2)C(=O)N2CCCC2)c2C(=O)NCc2n1
BDBM50366397 Cl.Cl.Cl.NCC#Cc1cnccc1-c1cccnc1
BDBM50366398 Cl.Cl.NCC#Cc1cnccc1-c1ccccc1
BDBM50366399 Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccco1
BDBM50366400 Cl.Cl.CCCc1ccncc1C#CCN
BDBM50366401 Cl.Cl.CCCc1ccncc1-c1ccc(CN)o1
BDBM50366402 Cl.Cl.COc1ccncc1-c1ccc(CN)s1
BDBM50366403 Cl.Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1cccnc1
BDBM50366404 Cl.Cl.COc1ccncc1-c1ccc(CN)o1
BDBM50366410 Cl.Cl.NCC#Cc1cnccc1-c1ccco1
BDBM50366411 Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccoc1
BDBM50452245 FC(F)(F)C1(CC1)c1ccc(CC(=O)Nc2ccn(Cc3ccc(cn3)C#N)n2)cc1
BDBM50366412 Cl.Cl.Cl.Cl.NCC#Cc1cnccc1-c1cncnc1
BDBM50366414 Cl.Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccncc1
BDBM50366426 Cl.Cl.CCc1ccncc1-c1ccc(CN)s1
BDBM50366435 Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1ccco1
BDBM50366470 Cl.Cl.Cc1ncccc1C#CCN
BDBM50366471 Cl.Cl.Cl.NCC#Cc1cncnc1
BDBM50366535 Cl.Cl.NCC#Cc1cnc2ccccc2c1
BDBM50366537 Cl.Cl.NCC#Cc1cncc2ccccc12
BDBM50366334 Cl.Cl.CCc1ccncc1-c1ccc(CN)o1
BDBM50366335 Cl.Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1cccnc1
BDBM50366336 Cl.Cl.Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1cncnc1
BDBM50366337 Cl.Cl.COc1ccncc1C#CCN
BDBM50366338 Cl.Cl.Cc1cncc(c1)C#CCN
BDBM50366339 Cl.Cl.Cl.NCC#Cc1cnccc1-c1ccncc1
BDBM50366379 Cl.Cl.CCCc1ccncc1-c1ccc(CN)s1
BDBM50366391 Cl.Cl.Cc1ccncc1C#CCN
BDBM50366392 Cl.Cl.Cc1ccncc1-c1ccc(CN)o1
BDBM50366393 Cl.Cl.Cc1ccncc1-c1ccc(CN)s1
BDBM50366394 Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1ccccc1
BDBM50366395 Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccccc1
BDBM50366396 Cl.Cl.Cc1ccc(cn1)C#CCN
BDBM50499772 Cc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Br)cc(Br)c2oc1=O
BDBM50499773 COc1cccc2cc(-c3csc(n3)-n3cc(C=O)c(n3)-c3ccc(C)cc3)c(=O)oc12
BDBM50499774 Clc1ccc2oc(=O)c(cc2c1)-c1csc(n1)-n1cc(C=O)c(n1)-c1ccccc1
BDBM50499775 Clc1cc(Cl)c2oc(=O)c(cc2c1)-c1csc(n1)-n1cc(C=O)c(n1)-c1ccccc1
BDBM50499776 Brc1cc(Br)c2oc(=O)c(cc2c1)-c1csc(n1)-n1cc(C=O)c(n1)-c1ccccc1
BDBM50499777 O=Cc1cn(nc1-c1ccccc1)-c1nc(cs1)-c1cc2c(ccc3ccccc23)oc1=O
BDBM50499778 Clc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Cl)ccc2oc1=O
BDBM50499779 Clc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Br)ccc2oc1=O
BDBM50499780 COc1cccc2cc(-c3csc(n3)-n3cc(C=O)c(n3)-c3ccc(Cl)cc3)c(=O)oc12
BDBM50499781 Brc1ccc2oc(=O)c(cc2c1)-c1csc(n1)-n1cc(C=O)c(n1)-c1ccccc1
BDBM50499782 Clc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Cl)cc(Cl)c2oc1=O
BDBM50499783 Cc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Cl)cc(Cl)c2oc1=O
BDBM50499784 Cc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Br)ccc2oc1=O
BDBM50499785 O=Cc1cn(nc1-c1ccccc1)-c1nc(cs1)-c1cc2ccccc2oc1=O
BDBM50499786 Cc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2ccccc2oc1=O
BDBM50505255 NC(=O)[C@@H]1CC[C@@H](N1)c1ccc(OCc2ccccc2F)cc1 |r|
BDBM50533086 O=C(N1CCn2nc(cc2C1)-c1ccccn1)c1ccccc1
BDBM50517497 Cl.Cl.O=C(CN1CCOCC1)Nc1ccc(OC2CCN(CC2)C2CCC2)cc1
BDBM50540846 CS(=O)(=O)n1cc2CN(Cc2n1)[C@@H]1C[C@H](N)[C@H](O[C@@H]1C(F)(F)F)c1cc(F)ccc1F |r|
BDBM50548258 O=c1cc(oc2c3ccoc3ccc12)-c1ccccc1
BDBM50548260 COc1c(oc2c3ccoc3ccc2c1=O)-c1ccc2OCOc2c1
BDBM50549522 Cc1nc(-c2cccc(c2)C#N)n(OCc2ccc(cc2)C#N)c1C(O)=O
BDBM50555406 C#Cc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
BDBM50555408 N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(cn2)C2CC2)cn1 |r|
BDBM50555409 Clc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
BDBM50566788 COc1cc-2c(C[C@@H](C(C)C)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCCCCC(O)=O |r|
BDBM50613942 COc1cccc2ccc(=O)oc12
BDBM50613946 C=CCOc1cccc2oc(=O)ccc12
BDBM50613947 CCOc1cccc2oc(=O)ccc12
BDBM50613943 COc1ccc2oc(=O)ccc2c1
BDBM50614333 NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O |r|
BDBM50613941 CCCOc1cccc2oc(=O)ccc12
BDBM50613944 COc1cccc2oc(=O)ccc12
BDBM50613945 O=c1ccc2c(OCC#C)cccc2o1