Structures Name smiles

Image

0086-0128 CCCCN1C(=O)c2ccc(cc2C1=O)[N+](=O)[O-]

Image

0092-0002 CC(=O)C1=C(C(=O)c2ccccc2C1=O)c3ccccc3

Image

0109-0045 Nc1ccc(cc1)c2oc3ccccc3n2

Image

0140-0236 CN(C)CCN(C)Cc1c2ccccc2c(CN(C)CCN(C)C)c3ccccc13

Image

0203-0016 Clc1ccc(OCC(=O)NCCc2ccccc2)cc1

Image

0272-0154 CCCCN1C(=O)\C(=N\NC(=S)N)\c2ccccc12

Image

0279-0212 Clc1cc2OC(=O)Nc2c(Cl)c1Cl

Image

0302-0167 [O-][N+](=O)c1ccc(Cl)c2C(=O)c3ccccc3C(=O)c12

Image

0330-0087 [O-][N+](=O)c1ccc(\C=N\C(CC(=O)c2ccc(cc2)[N+](=O)[O-])C(Cl)(Cl)Cl)cc1

Image

0375-0473 CCCCCCCCc1nc2ccccc2[nH]1

Image

0411-0046 CCCCCCCc1ccc(cc1)C(=O)CBr

Image

0417-1751 Oc1ccc(Br)cc1\C=N\c2cccc(c2)c3nc4ccccc4s3

Image

0438-0307 Fc1c(F)c(F)c2C(=O)C(=C(Cl)C(=O)c2c1F)Cl

Image

0462-0418 COc1ccc(cc1)N=Nc2cc(C)c(N)cc2N

Image

0757-0002 CCN1\C(=C/C=C/C=C/c2sc3ccccc3[n+]2CC)\Sc4ccccc14

Image

0781-2353 Oc1c(Br)cc(Cl)cc1\C=N\c2ccc(cc2)c3nc4ccccc4s3

Image

0828-0286 Cc1ccc2C(=O)C(=COc2c1)C(=O)c3ccccc3

Image

0833-0042 CN(C)c1ccc(cc1)C(=O)\C=C\c2cccnc2

Image

0845-0943 COc1ccc2nc(C)cc(Nc3ccc(Oc4ccc(Cl)cc4)c(Cl)c3)c2c1

Image

0868-0259 [O-][N+](=O)c1ccc(NC(=O)Cc2ccccc2)cc1

Image

0957-0265 CCc1ccc2oc(nc2c1)c3cc(ccc3O)\N=C\c4cccc(OC)c4O

Image

0958-0068 Oc1c(Br)cc(Br)cc1\C=N\c2cccc(NC(=O)c3ccc(F)cc3)c2

Image

0958-0115 Oc1c(Br)cc(Br)cc1\C=N\c2cccc(NC(=O)c3ccccc3Cl)c2

Image

0958-0271 Cc1cc(C)c(O)c(c1)\N=C\c2ccc(OC(=O)c3ccc(Cl)cc3)cc2

Image

0960-0087 Oc1ccc(cc1\C=N\c2cccc(NC(=O)c3occc3)c2)N=Nc4ccccc4Cl

Image

0964-0037 [O-][n+]1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

Image

0986-0026 CC(C(=O)c1ccc(cc1)c2ccccc2)[n+]3cccc(C)c3

Image

0986-0029 CC(C(=O)c1ccc(cc1)c2ccccc2)[n+]3cccc(Br)c3

Image

0986-0031 CC(C(=O)c1ccc(cc1)c2ccccc2)[n+]3cccc4ccccc34

Image

0986-0032 CC(C(=O)c1ccc(cc1)c2ccccc2)[n+]3ccc4ccccc4c3

Image

0986-0246 Clc1cccc(Nc2c3ccccc3nc4ccccc24)c1

Image

0986-0283 O=C(C[n+]1cccc(c1)C(=O)Nc2ccccc2)c3ccc(cc3)c4ccccc4

Image

0987-0065 O=C(C[n+]1cccc(c1)C(=O)Nc2ccccc2)c3ccc(NC(=O)c4ccccc4)cc3

Image

0987-0079 O=C(C[n+]1ccc2ccccc2c1)c3cccc4ccccc34

Image

0988-0037 Oc1ccc(cc1\C=N\Nc2ccccc2)[N+](=O)[O-]

Image

0KPI-0023 OC(=O)c1cc(ccc1O)C23CC4CC(CC(C4)C2)C3

Image

1080-0542 OC(=O)c1ccc(cc1)\N=C\C=C\c2ccc(cc2)[N+](=O)[O-]

Image

1112-0049 OC(CN(C1CCCCC1)C2CCCCC2)Cn3c4ccc(Cl)cc4c5cc(Cl)ccc35

Image

1120-0019 CC[n+]1c(\C=C\C=C\2/N(C)c3ccccc3C2(C)C)n(c4ccccc4)c5cc(Cl)ccc15

Image

1123-0028 [O-][N+](=O)c1ccc(\C=N\c2ccc3c(Cc4cc(ccc34)[N+](=O)[O-])c2)cc1

Image

1123-0311 CCOc1ccc(\C=N\c2cccc(O)c2)cc1

Image

1155-0152 Cc1cc2cc(ccc2[nH]1)[N+](=O)[O-]

Image

1181-0519 CC(=O)NC\C(=N/Nc1ccc(cc1)[N+](=O)[O-])\C

Image

1187-0821 ClC(=C(NC(=O)c1ccc(Cl)cc1)C#N)Cl

Image

1193-0097 CCOC(=O)C(=O)NNc1ccc(Cl)cc1

Image

1203-0218 CCCCCCCN1C=Nc2ccccc2C1=O

Image

1222-0039 CCCCc1ccc(cc1)\C(=C\C(=O)O)\C

Image

1222-0222 CCCCc1ccc(OC(=O)c2ccc(OC(=O)C=C)cc2)cc1

Image

1273-0058 CCCCCCCCCCCCCCCC[n+]1ccn(C)c1

Image

1273-0059 CCCCCCCCCCCCCCCC[n+]1cn(C)c2ccccc12

Image

1304-0007 O=C1CSC2=C(SC1)SC(=S)S2

Image

1315-0019 Oc1ccc(cc1\N=C\c2cc(I)cc(I)c2O)c3ccccc3

Image

1315-0038 Cc1ccc2nc(sc2c1)c3ccc(cc3)\N=C\C=C\c4ccc(Cl)cc4Cl

Image

1315-0088 Cc1cc(C)c2nc(\N=C\c3cc(Br)cc(Br)c3O)sc2c1

Image

1315-0110 COc1ccc(OC)c(c1)\N=C\c2cc(I)cc(I)c2O

Image

1315-0136 CCOc1cc(Br)cc(\C=N\c2ccc(F)c(Cl)c2)c1O

Image

1315-0397 COc1cc(Br)cc(\C=N\c2cccc(c2)c3oc4ccc(C)cc4n3)c1O

Image

1326-1318 O=C1OCc2cccc3cccc1c23

Image

1328-0195 BrC1C(Br)c2sccc2C(=O)c3ccccc13

Image

1334-0398 COc1ccc(\C=N\Nc2ccccc2C(=O)O)cc1

Image

1348-1596 Oc1ccccc1\C=N\Nc2ccccn2

Image

1348-1668 Oc1ccc(Br)cc1\C=N\Nc2ccccn2

Image

1354-0053 CC(C)(C)c1ccc(O)c(c1)\N=C\c2cc(ccc2O)N=Nc3cccc(Cl)c3

Image

1365-0151 COc1cc2sc(C)nc2c3ccccc13

Image

1418-0001 Cc1ccc(N)c(c1)C(=O)c2cccc(Cl)c2

Image

1436-0017 CC(C)C1=C\C(=N\OC(=O)c2cccc(c2)[N+](=O)[O-])\C(=CC1=O)C

Image

1486-0733 CN(C)CCNc1c2CCCc2c(C#N)c3nc4ccccc4n13

Image

1486-1325 Cc1ccc(NC(=O)NC(=O)N(c2ccc(Cl)cc2)S(=O)(=O)c3ccc(C)cc3)cc1

Image

1486-1328 Cc1ccc(cc1)S(=O)(=O)N(C(=O)NC(=O)Nc2cccc(c2)C(F)(F)F)c3ccc(Cl)cc3

Image

1487-1584 [O-][N+](=O)c1ccc(CSC(=S)NC2CCS(=O)(=O)C2)cc1

Image

1488-0629 Cc1cccc(NC(=O)c2ccc(s2)[N+](=O)[O-])n1

Image

1488-1091 Cc1ccc(cc1)N(C(=O)NC(=O)NS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3

Image

1498-1044 OC(=O)c1ccccc1\N=C\c2c(O)ccc3ccccc23

Image

1498-1197 OCCc1ccc(cc1)\N=C\c2c(O)ccc3ccccc23

Image

1501-1223 ClC(Cl)(Cl)C(NC(=O)c1occc1)Nc2ccc(Br)cc2

Image

1502-1024 OC(COc1ccccc1CC=C)CN2CCN(CC2)c3ccccc3

Image

1509-0011 [O-][N+](=O)c1ccc2c(c1)C(=O)c3cc(cc(C#N)c23)[N+](=O)[O-]

Image

1550-0330 COc1cc(Br)cc(\C=N\c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1O

Image

1550-0661 Clc1ccc(\C=C\C=N\c2ccc3oc(nc3c2)c4cc(Cl)ccc4Cl)cc1

Image

1611-4317 ClC(Cl)(Cl)C(NC(=O)c1cccs1)Nc2ccc(I)cc2

Image

1634-0012 Oc1ccc2cc(Br)ccc2c1C=O

Image

1652-1634 CC1=NN(C(=O)/C/1=N\Nc2nccs2)c3ccccc3

Image

1671-0008 CCC(C)(C)c1ccc(OCCCC[n+]2ccccc2)c(c1)C(C)(C)CC

Image

1672-3436 COc1ccc(NS(=O)(=O)c2ccc(cc2)\N=C\c3cc(Br)cc(Br)c3O)nn1

Image

1672-3440 NC(=N)NS(=O)(=O)c1ccc(cc1)\N=C\c2cc(Br)cc(Br)c2O

Image

1682-0499 Clc1ccc(OCC(=O)NCCc2ccccc2)c(Cl)c1

Image

1682-2595 Cc1ccc(NSc2ccccc2[N+](=O)[O-])cc1

Image

1934-0222 FC(F)(F)c1cccc(\C=C/2\SC(=S)NC2=O)c1

Image

2043-6722 Fc1ccc(\C=C\C(=O)N2CCCc3ccccc23)cc1

Image

2293-4129 COc1ccc(cc1)C2=CS\C(=N/c3ccccc3)\N2CCCN(C)C

Image

2783-3500 Cc1cc2oc(nc2cc1C)c3cc(N)ccc3O

Image

2810-4341 CCc1ccc2oc(nc2c1)c3ccc(C)c(N)c3

Image

2922-0838 Nc1cccc(c1)c2nc3cc4ccccc4cc3[nH]2

Image

3013-0144 CCN1N=C(N=C2C(=O)N(C)C(=O)N=C12)c3ccc(OC)cc3

Image

3130-1533 Cc1ccc(Nc2c3CCCc3nc4ccccc24)cc1

Image

3253-0951 Brc1cccc(\C=N\N2CCN(Cc3ccccc3)CC2)c1

Image

3253-0966 Clc1cccc(\C=N\N2CCN(Cc3ccccc3)CC2)c1

Image

3381-0244 COc1ccc(cc1)C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2

Image

3381-0960 CCn1c2ccccc2c3cc(CN4CCN(Cc5cc(OC)c(OC)c(OC)c5)CC4)ccc13

Image

3448-3607 COc1cccc2C=C(C(=O)Oc12)c3oc4ccccc4n3

Image

3448-4153 CCOC(=O)c1ccc(cc1)N2C(=O)CC(SCC(=O)Nc3ccc(Cl)cc3)C2=O

Image

3448-6466 O=C(Nc1cnc2ccccc2c1)c3cccs3

Image

3453-1652 COC(=O)CN1C(=S)S\C(=C\c2occc2)\C1=O

Image

3460-0051 CCC(=O)NC(c1ccc(C)cc1)c2ccc3cccnc3c2O

Image

3474-0040 Clc1ccc(s1)C(=C2CN3CCC2CC3)c4ccc(Cl)s4

Image

3584-0052 Clc1ccc(OCC=C)c(\C=C/2\SC(=S)NC2=O)c1

Image

3594-0513 ON1C(=O)c2cccc3c(Br)ccc(C1=O)c23

Image

3772-2733 CCc1nc2ccccc2n1CC(O)COc3ccc(I)cc3

Image

3794-0023 Clc1ccc(COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1

Image

3852-0578 OC1(CC(=NN1C(=O)COc2ccccc2)c3ccc(Br)cc3)C(F)(F)F

Image

3853-0155 CC[n+]1c(\C=C\2/SC=C(N2C)c3ccccc3)ccc4cc(C)ccc14

Image

3937-0236 Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc2ccc(Cl)c(c2)[N+](=O)[O-]

Image

3970-0837 CC12OC(C)(C=C1)C3C2C(=O)N(C3=O)c4cccc(c4)C(F)(F)F

Image

3970-1144 Fc1ccc(COc2c(Cl)cc(C=C3C(=O)NC(=S)NC3=O)cc2Cl)cc1

Image

3992-2719 Oc1ccc2C(=O)C(=COc2c1)c3ccccc3Cl

Image

4013-0906 Cc1nc2ccccc2n1CC(O)COc3ccc(cc3)C4CCC=C4

Image

4031-1742 Cc1nc2sccn2c1C(=O)N\N=C\c3ccccc3O

Image

4049-0273 FC(F)(F)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1

Image

4055-0136 O=C1NC=Nc2scc(C3COc4ccccc4O3)c12

Image

4058-0063 Brc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc3ccccc3

Image

4076-0302 Oc1cccc(\C=N\Nc2ncnc3sc4CCCCc4c23)c1

Image

4077-0256 CC1(C)Oc2ccc(Br)cc2C3CC(=NN13)c4cccs4

Image

4092-0450 CCc1ccc(CN2CCN(CC2)C(=O)Cc3ccccc3)cc1

Image

4092-0595 CSc1ccc(CN2CCN(CC2)S(=O)(=O)C)cc1

Image

4092-0653 Fc1ccccc1C(=O)N2CCN(CC2)C3CCC(CC3)c4ccccc4

Image

4092-0821 CCc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1

Image

4092-0839 Clc1ccc(CN2CCN(CC2)C3CCCCCC3)cc1

Image

4092-0846 COc1ccc(CN2CCN(CC2)C3CCC(CC3)c4ccccc4)c(OC)c1

Image

4092-1064 Clc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1

Image

4092-1169 COc1ccc(O)c(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1

Image

4111-0029 C1C2N(N=C1c3ccccc3)C(Oc4ccccc24)c5cccnc5

Image

4112-0506 CC1CCc2c(C1)sc3N=CNC(=S)c23

Image

4119-0100 CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13

Image

4130-1278 COc1ccccc1N2CCN(CC2)C(=O)c3ccc(Cl)c(c3)[N+](=O)[O-]

Image

4130-2812 Cc1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1

Image

4130-2827 Fc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1Cl

Image

4245-1575 [O-][N+](=O)c1c(Sc2ncnc3ccccc23)ccc4nsnc14

Image

4299-0174 CCN1C(=S)N(CC)C(=O)C(=Cc2cc(Cl)cc(OC)c2O)C1=O

Image

4400-0074 CCN1\C(=C\c2cccc[n+]2C)\Sc3ccc(OC)cc13

Image

4466-0038 CC1C(N(C)C(C/C/1=N\O)c2ccccc2)c3ccccc3

Image

4469-0568 C(Nc1nc(cs1)c2ccncc2)c3occc3

Image

4491-0986 Cc1ccc2nc(C)cc(Nc3cccc(Cl)c3C)c2c1

Image

4491-1009 Cc1cc(Nc2ccccc2)c3ccc4ccccc4c3n1

Image

4495-0002 Brc1ccc(NC(=O)CSCCc2ccccn2)cc1

Image

4513-0042 COc1ccc(cc1)C(=O)OC(COc2ccccc2)Cn3ccnc3

Image

4534-1311 COc1ccc(C(=O)O\N=C(/N)\Cc2ccc(Cl)cc2)c(OC)c1

Image

4859-0462 [O-][N+](=O)c1c(C(Cl)Cl)n(nc1n2nnc3ccccc23)c4ccccc4

Image

Calyculin A COC[C@H]([C@@H](O)[C@@H](O)C(=O)NCC[C@@H](C)c1occ(\C=C\C[C@H]2OC3(C

Image

Cantharidin CC12C3CCC(O3)C1(C)C(=O)OC2=O

Image

fluconazole OCm(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F

Image

K007-0256 C\C(=N/Nc1ccc(F)cc1)\c2ccncc2

Image

K015-0008 Clc1cccc(Cl)c1CN2C(=O)C(=O)c3ccccc23

Image

K015-0014 Clc1ccccc1CN2C(=O)C(=O)c3cc(Br)ccc23

Image

K015-0027 Cc1ccc(CN2C(=O)C(=O)c3cc(ccc23)[N+](=O)[O-])cc1

Image

K018-0002 Oc1c(\C=N\N2C=Nc3scc(c4ccccc4)c3C2=O)cccc1[N+](=O)[O-]

Image

K018-0003 Oc1c(\C=N\N2C=Nc3sc4CCCCc4c3C2=O)cccc1[N+](=O)[O-]

Image

K038-0023 FC(F)(F)c1cccc(\C=N\c2ccc(cc2)C34CC5CC(CC(C5)C3)C4)c1

Image

K038-0028 Cc1ccc(cc1\N=C\c2c(F)cccc2Cl)C34CC5CC(CC(C5)C3)C4

Image

K038-0079 C1C2CC3CC1CC(C3)(C2)c4ccc(cc4)\N=C\c5cccnc5

Image

K038-0087 C1C2CC3CC1CC(C3)(C2)c4ccc(cc4)\N=C\c5c[nH]c6ccccc56

Image

K048-0007 Oc1c(Br)cc(Br)cc1\C=N\Nc2cccc(Cl)c2

Image

K048-0028 Oc1c(Br)cc(Br)cc1\C=N\NC(=S)Nc2cccc(F)c2

Image

K048-0052 OC(=O)c1cccc(N\N=C\c2cc(Br)cc(Br)c2O)c1

Image

K048-0076 Oc1c(Br)cc(Br)cc1\C=N/c2ccc(F)c(Cl)c2

Image

K048-0088 Cc1ccc(cc1\N=C\c2cc(Br)cc(Br)c2O)C(=O)O

Image

K048-0106 COc1ccc(cc1Cl)\N=C\c2cc(Br)cc(Br)c2O

Image

K048-0121 Oc1c(Br)cc(Br)cc1\C=N\c2ccccc2I

Image

K048-0125 COc1cccc(\C=N\c2ccc(Br)cc2C(=O)O)c1O

Image

K048-0133 Oc1c(Br)cc(Br)cc1\C=N/c2cccnc2

Image

K048-0136 COc1cc(ccc1\N=C\c2cc(Br)cc(Br)c2O)[N+](=O)[O-]

Image

K060-0067 COc1ccc(\C=N\Nc2nc3ccccc3s2)cc1O

Image

K064-0012 Fc1cc(Br)ccc1Nc2c3ccccc3nc4ccccc24

Image

K064-0020 FC(F)(F)c1cccc(Nc2c3ccccc3nc4ccccc24)c1

Image

K064-0027 COc1ccc(Nc2c3ccccc3nc4ccccc24)cc1Cl

Image

K064-0035 Clc1ccc(Nc2c3ccccc3nc4ccccc24)cc1Cl

Image

K072-0058 OC(=O)c1ccc(N\N=C\c2cccc(c2)C(F)(F)F)cc1

Image

K072-0108 N(\N=C\c1ccncc1)c2nc3ccccc3s2

Image

K072-0230 COC(=O)c1sccc1N\N=C\c2cccnc2

Image

K089-0097 COc1cc(\C=N\NC(=O)c2cc(O)c(O)c(O)c2)cc(Br)c1OCc3ccccc3Cl

Image

K292-0788 CC(C)CCN1C(=S)Nc2ccsc2C1=O

Image

K292-0812 CCCCN1C(=Nc2ccsc2C1=O)SCC(=O)c3ccc(O)c(O)c3

Image

K781-2675 Brc1cccc(c1)C(=O)NNC(=O)c2ccccn2

Image

K831-0106 Clc1ccc(cc1)S(=O)(=O)NCC2COc3ccccc3O2

Image

K832-1615 Cc1ccc(cc1)C2C=C(Nc3ncnn23)c4ccc(F)cc4

Image

K915-0120 COc1ccc(cc1)C2=NC(NC(C2)c3ccccc3O)c4ccccc4OC

Image

K915-0449 CCc1ccc(cc1)C2=NC(NC(C2)c3cc(Br)ccc3O)c4ccccc4OC

Image

K915-0857 COc1ccccc1C2NC(CC(=N2)c3cccc(Br)c3)c4ccccc4O

Image

Latrunculin A CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=CC=C1)C

Image

methotrexate CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O

Image

MMS COS(=O)(=O)C

Image

Nocodazole COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3cccs3

Image

R062-0005 CN1c2ccccc2Oc3nnc(Cl)cc13

Image

R071-0003 Nc1ccc(Oc2cccc(c2)c3ccc(N)cc3)cc1

Image

R073-0010 [O-][N+](=O)c1c(cc(Cl)c2nonc12)N3CCOCC3

Image

R073-0011 [O-][N+](=O)c1c(cc(Cl)c2nonc12)N3CCCCC3

Image

Rapamycin CO[C@@H]1CC(CC(C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)\[C@@H](O)[C@@H](OC)C

C)OC([C@@H](C[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)\C=C(/C)\C(=C\C=C\C(=C/C#N)\C)\C)OC)[C@@H](OP(=O)(O)O)C

@H](C)\C=C\C=C\C=C(/C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1O

@H](C)[C@@