Compound Name

SMILES String

CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

Cn1cc(C2=C(C(=O)NC2=O)c2cn(C)c3ncccc23)c2ccccc12 |t:4|

CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(=CN2[C@H]([C@@H]1c1ccsc1)C(N)=O)C(C)=O |c:9,11|

COc1ccc2c(c1)[nH]c1c(C)nccc21

NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12

Cc1nccc2c3ccc(O)cc3[nH]c12

CC(=O)C1C(=O)C=C2Oc3c(c(O)cc(O)c3C(N)=O)[C@]2(C)C1=O |r,t:6|

Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(O)=O |r|

CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(CCO)c4-c3n2)C(N)=O)c1

CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1

COc1ccc2c(c1)n(CCCN)c1c(C)nccc21

Cc1nccc2c3ccc(O)cc3n(CCCCN)c12

Cc1nccc2c3ccc(F)cc3n(CCCCN)c12

COc1ccc2c(c1)n(CCCCN)c1c(C)nccc21

Cc1nccc2c3ccc(OC(C)(C)C)cc3n(CCCCN)c12

COc1cccc2n(CCCCN)c3c(C)nccc3c12

COc1ccc2n(CCCCN)c3c(C)nccc3c2c1

COc1cccc2c3ccnc(C)c3n(CCCCN)c12

Cc1nccc2c3cc4OCOc4cc3n(CCCCN)c12

COc1ccc2c3ccnc(C)c3n(CCCCN)c2c1Cl

CNCCCCn1c2cc(OC)ccc2c2ccnc(C)c12

COc1ccc2c(c1)n(CCCCN(C)C)c1c(C)nccc21

COc1ccc2c(c1)n(CCCCN)c1c(nccc21)C(F)(F)F

NCCCCn1c2cc(O)ccc2c2ccnc(c12)C(F)(F)F

COc1ccc2c(c1)n(CCCCN)c1c(nccc21)C(C)C

CCc1nccc2c3ccc(OC)cc3n(CCCCN)c12

COc1ccc2c(c1)n(CCCCN)c1cnccc21

Cc1nccc2c3ccc(NS(C)(=O)=O)cc3n(CCCCN)c12

Cc1c(F)c(ccc1C(=O)N1CCOc2ccc(cc2C1)-c1ccc(N)nc1)S(C)(=O)=O

CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(CC2)C2CCC3(CC2)OCCO3)cc1

CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(C)CC2)cc1

CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(C)CC2)cc1

CN1CCC(CC1)NC(=O)c1cc(on1)-c1c(O)cc(O)cc1Oc1ccc(cc1)[N+]([O-])=O

CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(cn23)-c2cccc(Cl)c2)C2CCCCC2)CC1 |r|

CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(cn12)-c1ccsc1

Nc1nc2c3c(F)cccc3nc(Cc3ccc4OCOc4c3)n2n1

Nc1nc2c3ccc(N)cc3nc(Cc3ccc4OCOc4c3)n2n1

OCCCNc1ccc2c3ncnn3c(nc2c1)-c1ccc2OCOc2c1

Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4OCOc4c3)n2n1

CN1CCN(CC1)c1cc(F)c2c3nc(N)nn3c(Cc3ccc4OCOc4c3)nc2c1

Cn1c2nc(Nc3ccc4[nH]ccc4c3)ncc2cc(c1=O)S(=O)(=O)c1ccc(F)cc1F

O=C1NC(=S)S\C1=C/c1ccc2ncccc2c1

O=C1NC(=S)S\C1=C/c1ccc2ncsc2c1

CN1CCN(CC1)c1ccc(cc1)-n1cc(cn1)-c1ccncc1OCC1CCNCC1

CC1(C)Oc2cnccc2-c2[nH]c(cc12)C(N)=O

CC1(C)Oc2cnccc2-c2[nH]c(cc12)C(O)=O

CNC(=O)c1cc2c([nH]1)-c1ccncc1OC2(C)C

CC1(C)Oc2cnccc2-c2[nH]c(cc12)C(=O)Nc1ccccc1

CC(C)(C)OC(=O)N1CCC(CC1)NC(=O)c1cc2c([nH]1)-c1ccncc1OC2(C)C

CC(C)NC(=O)c1cc2c([nH]1)-c1ccncc1OC2(C)C

COCCNC(=O)c1cc2c([nH]1)-c1ccncc1OC2(C)C

CC1(C)Oc2cnccc2-c2[nH]c(cc12)C(=O)NCc1ccccc1

CCN(CC)C(=O)c1cc2c([nH]1)-c1ccncc1OC2(C)C

CC1(C)Oc2cnccc2-c2[nH]c(C(N)=O)c(c12)-c1ccccc1

CC1(C)Oc2cnccc2-c2[nH]c(C(N)=O)c(c12)-c1ccc(cc1)S(N)(=O)=O

CC1(C)Oc2cnccc2-c2[nH]c(C(N)=O)c(C=C)c12

CC1(C)Oc2cncc(Cl)c2-c2[nH]c(cc12)C(N)=O

CC1(C)Oc2cncc(Cl)c2-c2[nH]c(cc12)C(O)=O

CC1(C)Oc2c(Cl)nccc2-c2[nH]c(cc12)C(N)=O

CC1(C)Oc2c(Cl)nccc2-c2[nH]c(cc12)C(O)=O

CC1(C)Oc2cnccc2-c2[nH]c(cc12)C(=O)NC1CCNCC1

CC1(C)Oc2cnccc2-c2[nH]c(cc12)C(=O)NCCc1ccccc1

NC(=O)c1cc2c([nH]1)-c1ccncc1OC21CCNCC1

NC(=O)c1cc2c([nH]1)-c1ccncc1OC21CCCCC1

OC(=O)c1cc2c([nH]1)-c1ccncc1OC21CCCCC1

NC(=O)c1cc2c([nH]1)-c1ccncc1OC21CCC1

NC(=O)c1cc2c([nH]1)-c1ccncc1OC21CCN(CC1)C1CC1

CC1(C)Oc2cnc(Cl)cc2-c2[nH]c(cc12)C(N)=O

CC1(C)Oc2cncc(-c3ccccc3)c2-c2[nH]c(cc12)C(N)=O

CC1(C)Oc2cnccc2-c2[nH]c(C(N)=O)c(c12)-c1cccc(c1)S(N)(=O)=O

Cn1c(cc2c1-c1c(Cl)cncc1OC2(C)C)C(N)=O

NC(=O)c1cc2[C@H](Oc3cnccc3-c2[nH]1)C1CCOCC1 |r|

NC(=O)c1cc2[C@@H](Oc3cnccc3-c2[nH]1)C1CCOCC1 |r|

CCN1CCC2(CC1)Oc1cnccc1-c1[nH]c(cc21)C(N)=O

CCn1c(cc2c1-c1ccncc1OC2(C)C)C(N)=O

CCn1c(cc2c1-c1ccncc1OC2(C)C)C(O)=O

COCCn1c(cc2c1-c1ccncc1OC2(C)C)C(N)=O

NC(=O)c1cc2c([nH]1)-c1ccncc1OC21CCN(CCc2ccccc2)CC1

NC(=O)c1cc2c([nH]1)-c1ccncc1OC21CCN(CCC(F)(F)F)CC1

NC(=O)c1cc2c([nH]1)-c1ccncc1OC21CCN(CCCC(F)(F)F)CC1

COc1ccccc1-c1c(C(N)=O)n(CCF)c-2c1C(C)(C)Oc1cnccc-21 |(2.2,-4.69,;1.81,-3.2,;2.89,-2.11,;4.38,-2.51,;5.47,-1.42,;5.07,.07,;3.58,.47,;2.5,-.62,;1.01,-.22,;.38,1.18,;1.15,2.52,;2.69,2.52,;.38,3.85,;-1.15,1.02,;-2.24,2.11,;-1.84,3.6,;-2.93,4.69,;-1.47,-.48,;-.14,-1.25,;-.14,-2.79,;-.14,-4.33,;1.2,-3.56,;-1.47,-3.56,;-2.8,-2.79,;-4.14,-3.56,;-5.47,-2.79,;-5.47,-1.25,;-4.14,-.48,;-2.8,-1.25,)|

CC1(C)Oc2cnccc2-c2[nH]c(C(N)=O)c(c12)-c1ccccc1C(F)(F)F |(-1.74,2.14,;-.97,.81,;.51,1.21,;-2.51,.73,;-3.21,-.65,;-4.75,-.73,;-5.45,-2.1,;-4.61,-3.39,;-3.07,-3.31,;-2.37,-1.94,;-.83,-1.86,;.26,-2.95,;1.63,-2.25,;3.12,-2.64,;3.51,-4.13,;4.2,-1.56,;1.39,-.72,;-.13,-.48,;2.87,.76,;4.36,.36,;5.45,1.45,;5.05,2.94,;3.56,3.33,;2.47,2.25,;.98,2.64,;.59,4.13,;-.1,1.56,;-.5,3.04,)|

CCn1c(C(N)=O)c(c2c1-c1ccncc1OC2(C)C)-c1ccccc1C(F)(F)F |(-2.34,4.02,;-.85,3.62,;-.45,2.13,;1.07,1.89,;2.16,2.98,;1.76,4.47,;3.64,2.58,;1.31,.37,;-.06,-.33,;-1.15,.76,;-2.64,.36,;-3.73,1.45,;-5.22,1.05,;-5.62,-.44,;-4.53,-1.53,;-3.04,-1.13,;-1.95,-2.22,;-.46,-1.82,;-.86,-3.31,;1.02,-1.42,;2.64,-.4,;3.73,.69,;5.22,.29,;5.62,-1.2,;4.53,-2.29,;3.04,-1.89,;1.95,-2.98,;2.35,-4.47,;.46,-2.58,;.86,-4.07,)|

NC(=O)c1cc2c(-c3ccncc3OC22CCC2)n1CCF

CC(=O)N1CCC2(CC1)Oc1cnccc1-c1[nH]c(cc21)C(N)=O

COc1ccccc1-c1c(C(=O)NCCF)n(CCF)c-2c1C(C)(C)Oc1cnccc-21 |(5.13,-1.78,;3.64,-1.38,;2.55,-2.47,;2.95,-3.96,;1.86,-5.04,;.37,-4.65,;-.03,-3.16,;1.06,-2.07,;.29,-.74,;.85,.7,;2.33,1.1,;3.42,.01,;2.73,2.59,;4.22,2.99,;4.62,4.47,;6.11,4.87,;-.35,1.67,;.05,3.16,;1.53,3.56,;1.93,5.04,;-1.64,.83,;-1.24,-.66,;-2.33,-1.74,;-3.42,-2.83,;-.85,-2.14,;-3.82,-1.35,;-4.22,.14,;-5.71,.54,;-6.11,2.03,;-5.02,3.12,;-3.53,2.72,;-3.13,1.23,)|

OC(=O)c1cc2c([nH]1)-c1ccncc1OC21CCN(CC1)C1CC1

NC(=O)c1cc2c([nH]1)-c1ccncc1OC21CCN(CC(F)(F)F)CC1

CC1(COC1)C1(C)Oc2cnccc2-c2[nH]c(cc12)C(N)=O

CC1(C)Oc2cnccc2-c2[nH]c(C(N)=O)c(c12)-c1ccc(F)cc1

COc1ccc(cc1)-c1c([nH]c-2c1C(C)(C)Oc1cnccc-21)C(N)=O

CCn1c(cc2c1-c1ccncc1OC21CCN(CC(F)(F)F)CC1)C(N)=O

CCn1c(cc2c1-c1ccncc1OC21CCCCC1)C(N)=O

Cn1c(cc2c1-c1ccncc1OC21CCOCC1)C(N)=O

CCn1c(cc2c1-c1ccncc1OC21CCOCC1)C(N)=O

Cn1c(cc2c1-c1ccncc1OC21CCCCC1)C(N)=O

NC(=O)c1cc2c(-c3ccncc3OC22CCCCC2)n1CCF

COc1cccc(c1)-c1c([nH]c-2c1C(C)(C)Oc1cnccc-21)C(N)=O

OC(=O)c1cc2c([nH]1)-c1ccncc1OC21CCN(CC(F)(F)F)CC1

NC(=O)c1cc2c([nH]1)-c1ccncc1OC21CCOCC1

CC1(C)Oc2cnccc2-c2[nH]c(cc12)C(=O)N1CCOCC1

Cn1c(cc2c1-c1ccncc1OC2(C)C)C(N)=O

CC1(C)Oc2cnccc2-c2c1cc(C(N)=O)n2CCF

CC1(C)Oc2cnccc2-c2c1cc(C(N)=O)n2CC(F)(F)F

CC(C)C1(C)Oc2cnccc2-c2[nH]c(cc12)C(N)=O

CC1(C)Oc2cnccc2-c2[nH]c(C(N)=O)c(c12)C1=CCOCC1 |t:21|

CC1(C)Oc2cnccc2-c2[nH]c(C(O)=O)c(c12)C1=CCOCC1 |t:21|

NC(=O)c1cc2C(Oc3cnccc3-c2[nH]1)C1CCCCC1

CC1(C)Oc2cnccc2-c2[nH]c(C(N)=O)c(C3CC3)c12

COCCn1c(cc2c1-c1ccncc1OC21CCOCC1)C(N)=O

CCn1c(C(N)=O)c(c2c1-c1ccncc1OC2(C)C)-c1cccc(OC)c1

CCn1c(cc2[C@@H](Oc3cnccc3-c12)C1CCCCC1)C(N)=O |r|

CCn1c(cc2[C@H](Oc3cnccc3-c12)C1CCCCC1)C(N)=O |r|

CCn1c(cc2c1-c1ccncc1OC21CCNCC1)C(N)=O

NC(=O)c1cc2c(-c3ccncc3OC22CCOCC2)n1CCF

Cn1c(cc2c1-c1ccncc1OC2(C)C)C(O)=O

CC1(C)Oc2cnccc2-c2c1cc(C(O)=O)n2Cc1ccccc1

CC(C)n1c(cc2c1-c1ccncc1OC2(C)C)C(N)=O

CC(C)n1c(cc2c1-c1ccncc1OC2(C)C)C(O)=O

COCCn1c(cc2c1-c1ccncc1OC2(C)C)C(O)=O

CC1(C)Oc2cnccc2-c2[nH]c(C(N)=O)c(Cl)c12

CC1(C)Oc2cnccc2-c2[nH]c(C(O)=O)c(Br)c12

CC1(C)Oc2cnccc2-c2[nH]c(C(O)=O)c(c12)-c1ccc(cc1)S(N)(=O)=O

CC1Oc2cnccc2-c2[nH]c(cc12)C(N)=O

COc1ccccc1-c1c([nH]c-2c1C(C)(C)Oc1cnccc-21)C(N)=O |(2.2,-4.27,;1.81,-2.78,;2.89,-1.69,;4.38,-2.09,;5.47,-1,;5.07,.49,;3.58,.88,;2.5,-.2,;1.01,.19,;.38,1.6,;-1.15,1.44,;-1.47,-.07,;-.14,-.84,;-.14,-2.38,;-.14,-3.92,;1.2,-3.15,;-1.47,-3.15,;-2.8,-2.38,;-4.14,-3.15,;-5.47,-2.38,;-5.47,-.84,;-4.14,-.07,;-2.8,-.84,;1.15,2.93,;2.69,2.93,;.38,4.27,)|

CCn1c(C(N)=O)c(C2CC2)c2c1-c1ccncc1OC2(C)C

CCn1c(cc2[C@H](Oc3cnccc3-c12)C1CCOCC1)C(N)=O |r|

CCn1c(C(N)=O)c(Cl)c2c1-c1ccncc1OC21CCOCC1

CCn1c(C(N)=O)c(Cl)c2c1-c1ccncc1OC21CCCCC1

CC1(C)Oc2cnccc2-c2[nH]c(C(N)=O)c(c12)-c1ccccc1O |(-.35,-4.09,;-.35,-2.55,;.99,-3.32,;-1.68,-3.32,;-3.01,-2.55,;-4.35,-3.32,;-5.68,-2.55,;-5.68,-1.01,;-4.35,-.24,;-3.01,-1.01,;-1.68,-.24,;-1.36,1.26,;.17,1.43,;.94,2.76,;2.48,2.76,;.17,4.09,;.8,.02,;-.35,-1.01,;2.71,-.49,;3.8,.6,;5.28,.2,;5.68,-1.29,;4.59,-2.38,;3.1,-1.98,;2.02,-3.07,)|

CC1(C)Oc2cnccc2-c2[nH]c(C(N)=O)c(c12)-c1ccc2[nH]ncc2c1

CCn1c(cc2c1-c1ccncc1OC21CCC1)C(N)=O

Cn1c(cc2c1-c1ccncc1OC21CCC1)C(N)=O

CCn1c(C(N)=O)c(c2c1-c1ccncc1OC2(C)C)-c1ccccc1OC |(-1.84,4.02,;-2.24,2.53,;-1.15,1.44,;.38,1.6,;1.15,2.93,;2.69,2.93,;.38,4.27,;1.01,.19,;-.14,-.84,;-1.47,-.07,;-2.8,-.84,;-4.14,-.07,;-5.47,-.84,;-5.47,-2.38,;-4.14,-3.15,;-2.8,-2.38,;-1.47,-3.15,;-.14,-2.38,;-.14,-3.92,;1.2,-3.15,;2.5,-.2,;3.58,.88,;5.07,.49,;5.47,-1,;4.38,-2.09,;2.89,-1.69,;1.81,-2.78,;2.2,-4.27,)|

NC(=O)c1cc2[C@H](Oc3cnccc3-c2[nH]1)C1CCCCC1 |r|

NC(=O)c1cc2[C@@H](Oc3cnccc3-c2[nH]1)C1CCCCC1 |r|

C1CC(CCO1)c1c[nH]c2ncnc(N[C@H]3CC[C@@H](CC3)N3CCOCC3)c12 |r,wU:15.15,wD:18.22,(7.34,-15.64,;7.82,-17.1,;6.8,-18.25,;5.29,-17.94,;4.81,-16.48,;5.83,-15.33,;7.28,-19.71,;6.38,-20.97,;7.3,-22.21,;8.77,-21.73,;10.1,-22.5,;11.43,-21.72,;11.43,-20.18,;10.1,-19.41,;10.09,-17.87,;11.43,-17.1,;11.42,-15.56,;12.75,-14.8,;14.09,-15.57,;14.08,-17.11,;12.75,-17.87,;15.42,-14.8,;16.75,-15.58,;18.08,-14.82,;18.09,-13.28,;16.76,-12.5,;15.42,-13.27,;8.76,-20.18,)|

COCCNC(=O)c1ccc(Oc2sc(C(N)=O)c3CCc4cnsc4-c23)cn1

NC(=O)c1c(O)cc(O)c2c3nc[nH]c(=O)c3oc12

NC(=O)c1c(O)cc(O)c2c1oc1c2[nH]c(=O)[nH]c1=O

NC(=O)c1c(O)cc(O)c2c1oc1c(N)ncnc21

ON1C(=O)C(=C(C1=O)c1cn(CCCCCC(O)=O)c2ccccc12)c1c[nH]c2ccccc12 |c:4|

ON1C(=O)C(=C(C1=O)c1c[nH]c2ncccc12)c1c[nH]c2ccccc12 |c:4|

Cn1cc(C2=C(C(=O)N(O)C2=O)c2cn(CCCCCC(O)=O)c3ccccc23)c2ccccc12 |t:4|

Cn1cc(C2=C(C(=O)N(O)C2=O)c2c[nH]c3ccccc23)c2ccccc12 |t:4|

CC(C)n1cc(C2=C(C(=O)N(O)C2=O)c2c[nH]c3ccccc23)c2ccccc12 |t:6|

ON1C(=O)C2=C(C1=O)c1cn(CCCCCCn3cc2c2ccccc32)c2ccccc12 |c:4|

ON1C(=O)C(=C(C1=O)c1cn(CCCCCC#N)c2ccccc12)c1cn(CCCCCC#N)c2ccccc12 |c:4|

O=C1NC(=O)C(=C1c1cn(CCCCCC#N)c2ccccc12)c1cn(CCCCCC#N)c2ccccc12 |c:5|

Cn1cc(C2=C(C(=O)N(O)C2=O)c2cn(CCCCCC#N)c3ccccc23)c2ccccc12 |t:4|

CCn1cc(C2=C(C(=O)N(O)C2=O)c2cn(C)c3ccccc23)c2ccccc12 |t:5|

Oc1ccc(c(F)c1)-c1nc2ccc3[nH]ncc3c2c2CCCCc12

Fc1ccc(CC(=O)Nc2cncc(c2)-c2cc(cs2)-c2cccnc2)cc1

[K;v0+].[#7]-c1cccc(-[#7]-c2nc3ccccc3nc2-[#6](-[#8-])=O)c1

OC(=O)c1nc2ccccc2nc1Nc1ccccc1O

OC(=O)c1nc2ccccc2nc1Nc1cccc(O)c1

OC(=O)c1nc2ccccc2nc1Nc1cccc(c1)N1CCOCC1

OC(=O)c1nc2ccccc2nc1Nc1ccc(O)cc1

CCn1cc(C2=C(C(=O)N(O)C2=O)c2cn(C(C)C)c3ccccc23)c2ccccc12 |t:5|

Cn1cc(C2=C(C(=O)N(O)C2=O)c2cn(C)c3ccccc23)c2ccccc12 |t:4|

CC(C)n1cc(C2=C(C(=O)N(O)C2=O)c2cn(C)c3ccccc23)c2ccccc12 |t:6|

O=C(Nc1cncc(c1)-c1cc(cs1)-c1cccnc1)C1CC1

CN1CCN(CC1)c1ccc2nc(c(-c3ccncc3)n2n1)-c1cccc(c1)C(=O)N1CCOCC1

CCOc1ccc2c(cccc2c1)-c1nc2ccc(nn2c1-c1ccncc1)N1CCN(C)CC1

CN1CCN(CC1)c1ccc2nc(-c3ccc(s3)-c3ccccc3)c(-c3ccncc3)n2n1

CN1CCN(CC1)c1ccc2nc(c(-c3ccncc3)n2c1)-c1cccc2OCOc12

CN1CCN(CC1)c1ccc2nc(c(-c3cccnc3)n2n1)-c1cccc2OCOc12

CN1CCN(CC1)c1ccc2nc(c(-c3ccncc3)n2n1)-c1cccc(c1)-c1cccs1

CN1CCN(CC1)c1ccc2nc(c(-c3ccncc3)n2n1)-c1ccc2OCCOc2c1

CN1CCN(CC1)c1ccc2nc(c(-c3ccccc3)n2n1)-c1cccc2OCOc12

CN1CCN(CC1)c1ccc2nc(c(-c3ccncc3)n2n1)-c1ccc(cc1)-c1ccccc1

CN1CCN(CC1)c1ccc2nc(c(-c3ccncc3)n2n1)-c1cccc2ccccc12

CN1CCN(CC1)c1ccc2nc(c(-c3ccncc3)n2n1)-c1ccc2ncsc2c1

CN1CCN(CC1)c1ccc2nc(c(-c3ccncc3)n2n1)-c1cccc2OCCOc12

CN1CCN(CC1)c1ccc2nc(c(-c3ccncc3)n2n1)-c1ccc2OCOc2c1

COc1ccc2c(cccc2c1)-c1nc2ccc(nn2c1-c1ccncc1)N1CCN(C)CC1

COc1cccc(c1)-c1nc2ccc(nn2c1-c1ccncc1)N1CCN(C)CC1

CN1CCN(CC1)c1ccc2nc(c(-c3ccncc3)n2n1)-c1cccc(c1)-c1ccccc1

C1Oc2cccc(c2O1)-c1nc2cccnn2c1-c1ccncc1

CN1CCN(CC1)c1ccc2nc(c(-c3ccncc3)n2n1)-c1ccc(cc1)C(=O)N1CCOCC1

CN1CCN(CC1)c1ccc2nc(c(-c3ccncc3)n2n1)-c1cccc2OCOc12

CN1CCN(CC1)c1ccc2nc(c(-c3ccncc3)n2n1)-c1cccc(c1)-c1ccsc1

CN(C)c1ccc(cc1)C(=O)Nc1cccc(NC(=O)COc2ccc3c(c2)occc3=O)c1

C[C@@H]1C[C@H]1C(=O)N1CCN(C[C@H]1C)c1cnc(C#N)c(n1)-c1cnn(C)c1 |r|

O=C1\C(CCc2ccccc12)=C\c1c[nH]c2ncccc12

Oc1ccc2C(=O)\C(CCc2c1)=C\c1c[nH]c2ncccc12

COc1cc2C\C(=C/c3c[nH]c4ncccc34)C(=O)c2cc1OC

Oc1ccc2C(=O)\C(Oc2c1)=C\c1c[nH]c2ncccc12

CC(C)c1ccn2ncnc(N[C@H]3CC[C@H](CC3)N3CCN(CC3)C(C)=O)c12 |r,wU:12.11,15.18,(8.76,-23.76,;9.96,-24.05,;10.81,-23.15,;10.4,-25.52,;9.47,-26.74,;10.33,-28.01,;11.81,-27.58,;13.12,-28.38,;14.48,-27.64,;14.52,-26.11,;13.2,-25.3,;13.24,-23.77,;14.6,-23.03,;14.65,-21.49,;16,-20.76,;17.31,-21.57,;17.26,-23.11,;15.91,-23.84,;18.66,-20.83,;19.98,-21.65,;21.33,-20.92,;21.38,-19.38,;20.06,-18.57,;18.71,-19.3,;22.73,-18.64,;23.77,-19.29,;22.76,-17.41,;11.85,-26.04,)|

CC(C)c1ccn2ncnc(N[C@H]3CC[C@H](CC3)N3CCN(CC3)C(=O)CCC(=O)N3CCC(CCN4CCN(CC4)c4ccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c5c4)CC3)c12 |r,wU:12.11,15.18,(12.72,-9.27,;13.1,-10.45,;14.3,-10.7,;12.07,-11.59,;10.53,-11.42,;9.91,-12.83,;11.05,-13.86,;11.04,-15.41,;12.38,-16.18,;13.71,-15.41,;13.72,-13.87,;15.05,-13.1,;16.39,-13.88,;17.72,-13.12,;19.05,-13.89,;19.05,-15.43,;17.71,-16.2,;16.38,-15.42,;20.38,-16.21,;20.37,-17.75,;21.71,-18.53,;23.04,-17.77,;23.04,-16.23,;21.71,-15.44,;24.38,-18.54,;24.37,-19.77,;25.71,-17.77,;27.04,-18.55,;28.39,-17.78,;28.39,-16.55,;29.72,-18.55,;31.05,-17.79,;32.38,-18.56,;32.38,-20.11,;33.71,-20.88,;33.7,-22.42,;35.03,-23.2,;35.02,-24.74,;36.36,-25.52,;37.69,-24.75,;37.7,-23.22,;36.37,-22.43,;39.03,-25.53,;40.36,-24.76,;41.7,-25.54,;41.69,-27.08,;42.84,-28.11,;44.05,-27.86,;42.21,-29.51,;43.05,-30.8,;42.26,-32.12,;43,-33.47,;44.54,-33.5,;45.14,-34.58,;45.33,-32.18,;44.59,-30.83,;45.22,-29.77,;40.67,-29.35,;39.84,-30.27,;40.36,-27.85,;39.02,-27.07,;31.04,-20.87,;29.71,-20.09,;12.38,-13.1,)|

CCCCNc1nc2ccc(cc2[nH]1)[N+]([O-])=O

CCCCNc1nc2cc(ccc2s1)[N+]([O-])=O

CN(C)c1nccn2c(-c3cnn(C)c3)c(nc12)-c1ccc(F)cc1

Nc1nccc(n1)-c1c(nc2c(N)nccn12)-c1ccc(F)cc1

CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC(F)F)c1 |r|

CN(C)c1nccc(n1)-c1cnn2ncccc12

CN1CCN(CC1)C(=O)c1ccc2cc(CCNc3ccnc4ccc(cc34)C#N)ccc2c1

COc1cc(\C=C2/S\C(NC2=O)=N\c2ccc(C)c(C)c2)ccc1OCc1ccc2ccccc2c1

COc1nc(ccc1-c1cnc2sc(nn12)N1CCC(O)(CN)CC1)C(C)C

C[C@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(I)c2c(N)ncnc12)C(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCN)C(N)=O |r|

C[C@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(N)=O |r|

C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(N)=O |r|

C[C@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|

Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(O)=O |r|

CCCNc1ccc2ncc(-c3ccc4[nH]ncc4c3)n2n1

COc1ccc(cn1)-c1cnc2sc(N[C@@H]3CC[C@H](N)CC3)nn12 |r,wU:15.15,18.19,(-7.26,4.65,;-5.72,4.65,;-4.95,3.32,;-5.72,1.98,;-4.96,.65,;-3.42,.65,;-2.64,1.99,;-3.42,3.32,;-2.65,-.68,;-3.1,-2.13,;-1.86,-3.05,;-.65,-2.17,;.9,-2.18,;1.42,-.69,;2.91,-.3,;4,-1.38,;3.6,-2.87,;4.69,-3.96,;6.17,-3.56,;7.26,-4.65,;6.57,-2.07,;5.48,-.99,;.2,.22,;-1.11,-.68,)|

CC1(N)CCN(CC1)c1nn2c(cnc2s1)-c1ccc(F)cc1F

Cc1cc(F)ccc1-c1cnc2sc(nn12)N1CCC(C)(N)CC1

COc1cc(F)ccc1-c1cnc2sc(nn12)N1CCC(C)(N)CC1

COc1ccc(-c2cnc3sc(nn23)N2CCC(C)(N)CC2)c(F)c1

COc1cccc(-c2cnc3sc(nn23)N2CCC(C)(N)CC2)c1F

CCOc1cc(F)ccc1-c1cnc2sc(nn12)N1CCC(C)(N)CC1

CC(C)Oc1cc(F)ccc1-c1cnc2sc(nn12)N1CCC(C)(N)CC1

COCCOc1cc(F)ccc1-c1cnc2sc(nn12)N1CCC(C)(N)CC1

CC1(N)CCN(CC1)c1nn2c(cnc2s1)-c1cccc2CCOc12

CC1(N)CCN(CC1)c1nn2c(cnc2s1)-c1cccc2cc[nH]c12

COc1nc(F)ccc1-c1cnc2sc(nn12)N1CCC(C)(N)CC1

COc1cc(F)ccc1-c1c(C)nc2sc(nn12)N1CCC(C)(N)CC1 |(-7.21,-1.43,;-5.67,-1.43,;-4.9,-.09,;-5.66,1.24,;-4.89,2.57,;-5.66,3.91,;-3.36,2.58,;-2.58,1.25,;-3.36,-.09,;-2.58,-1.43,;-3.38,-2.75,;-4.92,-2.75,;-2.37,-3.91,;-.95,-3.31,;.55,-3.65,;1.34,-2.33,;.33,-1.17,;-1.08,-1.77,;2.88,-2.2,;3.53,-.81,;5.06,-.67,;5.95,-1.93,;7.03,-.85,;7.21,-2.82,;5.29,-3.33,;3.76,-3.46,)|

COc1cc(F)ccc1-c1cnc2sc(cn12)N1CCC(C)(N)CC1

CC(C)(N)CNc1nn2c(cnc2s1)-c1ccc(F)cc1F

COc1cccc(n1)-c1cnc2sc(nn12)N1CCC(C)(N)CC1

CC(C)(C)C#Cc1cnc2sc(nn12)N1CCC(C)(N)CC1

CC1(N)CCN(CC1)c1nn2c(cnc2s1)C#CCO

CC1(N)CCN(CC1)c1nn2c(cnc2s1)C1=CCCCC1 |t:19|

CSc1ncc2cc3cnccc3c([N+]([O-])=O)c2n1

COc1ncc2cc3cnccc3c(N)c2n1

Nc1ccc2cc3cnccc3c([N+]([O-])=O)c2n1

CCSc1ncc2cc3cnccc3c([N+]([O-])=O)c2n1

CCCSc1ncc2cc3cnccc3c([N+]([O-])=O)c2n1

CC(C)Sc1ncc2cc3cnccc3c([N+]([O-])=O)c2n1

CCCCSc1ncc2cc3cnccc3c([N+]([O-])=O)c2n1

CCC(C)Sc1ncc2cc3cnccc3c([N+]([O-])=O)c2n1

CCOC(=O)CCSc1ncc2cc3cnccc3c([N+]([O-])=O)c2n1

CSc1ncc2cc3cnccc3c(N)c2n1

CCSc1ncc2cc3cnccc3c(N)c2n1

CCCSc1ncc2cc3cnccc3c(N)c2n1

CC(C)Sc1ncc2cc3cnccc3c(N)c2n1

CCCCSc1ncc2cc3cnccc3c(N)c2n1

CCC(C)Sc1ncc2cc3cnccc3c(N)c2n1

CCCCCSc1ncc2cc3cnccc3c(N)c2n1

COc1ncc2cc3cnccc3c([N+]([O-])=O)c2n1

O=C(C1CCN(CC1)c1ncnc2sccc12)c1ccc2OCCOc2c1