EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(C)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccc(O)cc3)cc2)CC1
SELFIES: [C][C][Branch1][C][C][N][C][C][N][Branch2][Ring2][#C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=C][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][C][Ring2][Ring2][C]
InChI: InChI=1S/C29H29ClN4O3/c1-20(2)32-15-17-33(18-16-32)27-19-31-34(24-9-7-23(30)8-10-24)29(36)28(27)37-26-13-5-22(6-14-26)21-3-11-25(35)12-4-21/h3-14,19-20,35H,15-18H2,1-2H3
SMILES: O=c1c(Oc2ccc(-c3ccc(O)cc3)cc2)c(N2CCN(CCN3CCCC3)CC2)cnn1-c1ccc(Cl)cc1
SELFIES: [O][=C][C][Branch2][Ring1][#Branch1][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][C][=N][N][Ring2][Ring1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C32H34ClN5O3/c33-26-7-9-27(10-8-26)38-32(40)31(41-29-13-5-25(6-14-29)24-3-11-28(39)12-4-24)30(23-34-38)37-21-19-36(20-22-37)18-17-35-15-1-2-16-35/h3-14,23,39H,1-2,15-22H2
SMILES: CCOC(=O)CN1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring2][N][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][P]
InChI: InChI=1S/C30H29ClN4O4/c1-2-38-28(36)21-33-16-18-34(19-17-33)27-20-32-35(25-12-10-24(31)11-13-25)30(37)29(27)39-26-14-8-23(9-15-26)22-6-4-3-5-7-22/h3-15,20H,2,16-19,21H2,1H3
SMILES: CN(C)CCN1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1
SELFIES: [C][N][Branch1][C][C][C][C][N][C][C][N][Branch2][Ring2][N][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][P]
InChI: InChI=1S/C30H32ClN5O2/c1-33(2)16-17-34-18-20-35(21-19-34)28-22-32-36(26-12-10-25(31)11-13-26)30(37)29(28)38-27-14-8-24(9-15-27)23-6-4-3-5-7-23/h3-15,22H,16-21H2,1-2H3
SMILES: CC(C)S(=O)(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1
SELFIES: [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][N][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][P]
InChI: InChI=1S/C29H29ClN4O4S/c1-21(2)39(36,37)33-18-16-32(17-19-33)27-20-31-34(25-12-10-24(30)11-13-25)29(35)28(27)38-26-14-8-23(9-15-26)22-6-4-3-5-7-22/h3-15,20-21H,16-19H2,1-2H3
SMILES: CNC(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1
SELFIES: [C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][N][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][P]
InChI: InChI=1S/C28H26ClN5O3/c1-30-28(36)33-17-15-32(16-18-33)25-19-31-34(23-11-9-22(29)10-12-23)27(35)26(25)37-24-13-7-21(8-14-24)20-5-3-2-4-6-20/h2-14,19H,15-18H2,1H3,(H,30,36)
SMILES: CCOC(=O)c1ccc(-n2ncc(-n3ccnc3)c(Oc3ccc(-c4ccccc4)cc3)c2=O)cc1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][N][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][Branch2][=O][C][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C28H22N4O4/c1-2-35-28(34)22-8-12-23(13-9-22)32-27(33)26(25(18-30-32)31-17-16-29-19-31)36-24-14-10-21(11-15-24)20-6-4-3-5-7-20/h3-19H,2H2,1H3
SMILES: O=c1c(Oc2ccc(-c3ccccc3)cc2)c(-n2ccnc2)cnn1-c1cccc(F)c1
SELFIES: [O][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=N][N][Ring2][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
InChI: InChI=1S/C25H17FN4O2/c26-20-7-4-8-21(15-20)30-25(31)24(23(16-28-30)29-14-13-27-17-29)32-22-11-9-19(10-12-22)18-5-2-1-3-6-18/h1-17H
SMILES: O=c1c(Oc2ccc(-c3ccccc3)cc2)c(-n2ccnc2)cnn1-c1ccc(F)cc1
SELFIES: [O][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=N][N][Ring2][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C25H17FN4O2/c26-20-8-10-21(11-9-20)30-25(31)24(23(16-28-30)29-15-14-27-17-29)32-22-12-6-19(7-13-22)18-4-2-1-3-5-18/h1-17H
SMILES: N#Cc1ccc(-c2ccc(Oc3c(-n4ccnc4)cnn(-c4ccccc4)c3=O)cc2)cc1
SELFIES: [N][#C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O][C][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C26H17N5O2/c27-16-19-6-8-20(9-7-19)21-10-12-23(13-11-21)33-25-24(30-15-14-28-18-30)17-29-31(26(25)32)22-4-2-1-3-5-22/h1-15,17-18H
SMILES: Cc1ccc(-n2ncc(-n3ccnc3)c(Oc3ccc(-c4ccc(C#N)cc4)cc3)c2=O)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][=C][N][N][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Branch2][Ring1][Branch2][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring1][=C][C][Ring2][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][P]
InChI: InChI=1S/C27H19N5O2/c1-19-2-10-23(11-3-19)32-27(33)26(25(17-30-32)31-15-14-29-18-31)34-24-12-8-22(9-13-24)21-6-4-20(16-28)5-7-21/h2-15,17-18H,1H3
SMILES: Cc1ccc(-n2ncc(-n3ccnc3)c(Oc3ccc(-c4ccccc4)cc3)c2=O)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][N][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][Branch2][=O][C][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C26H20N4O2/c1-19-7-11-22(12-8-19)30-26(31)25(24(17-28-30)29-16-15-27-18-29)32-23-13-9-21(10-14-23)20-5-3-2-4-6-20/h2-18H,1H3
SMILES: O=c1c(Oc2ccc(-n3cccc3)cc2)c(-n2ccnc2)cnn1-c1ccc(Cl)cc1
SELFIES: [O][=C][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=N][N][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C23H16ClN5O2/c24-17-3-5-19(6-4-17)29-23(30)22(21(15-26-29)28-14-11-25-16-28)31-20-9-7-18(8-10-20)27-12-1-2-13-27/h1-16H
SMILES: O=c1c(Oc2ccc(-c3ccccc3Cl)cc2)c(-n2ccnc2)cnn1-c1ccc(Cl)cc1
SELFIES: [O][=C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=N][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=N][N][Ring2][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C25H16Cl2N4O2/c26-18-7-9-19(10-8-18)31-25(32)24(23(15-29-31)30-14-13-28-16-30)33-20-11-5-17(6-12-20)21-3-1-2-4-22(21)27/h1-16H
SMILES: N#Cc1ccc(-c2ccc(Oc3c(-n4ccnc4)cnn(-c4ccc(Cl)cc4)c3=O)cc2)cc1
SELFIES: [N][#C][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][=C][Branch2][Ring2][C][O][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][S]
InChI: InChI=1S/C26H16ClN5O2/c27-21-7-9-22(10-8-21)32-26(33)25(24(16-30-32)31-14-13-29-17-31)34-23-11-5-20(6-12-23)19-3-1-18(15-28)2-4-19/h1-14,16-17H
SMILES: CS(=O)(=O)Nc1ccc(-c2ccc(Oc3c(-n4ccnc4)cnn(-c4ccc(Cl)cc4)c3=O)cc2)cc1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][=C][Branch2][Ring2][C][O][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][S]
InChI: InChI=1S/C26H20ClN5O4S/c1-37(34,35)30-21-8-2-18(3-9-21)19-4-12-23(13-5-19)36-25-24(31-15-14-28-17-31)16-29-32(26(25)33)22-10-6-20(27)7-11-22/h2-17,30H,1H3
SMILES: O=CNc1cccc(-c2ccc(Oc3c(-n4ccnc4)cnn(-c4ccc(Cl)cc4)c3=O)cc2)c1
SELFIES: [O][=C][N][C][=C][C][=C][C][Branch2][Ring2][=C][C][=C][C][=C][Branch2][Ring2][C][O][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][S]
InChI: InChI=1S/C26H18ClN5O3/c27-20-6-8-22(9-7-20)32-26(34)25(24(15-30-32)31-13-12-28-16-31)35-23-10-4-18(5-11-23)19-2-1-3-21(14-19)29-17-33/h1-17H,(H,29,33)
SMILES: CS(=O)(=O)Nc1cccc(-c2ccc(Oc3c(-n4ccnc4)cnn(-c4ccc(Cl)cc4)c3=O)cc2)c1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][=C][C][=C][C][=C][Branch2][Ring2][C][O][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][S]
InChI: InChI=1S/C26H20ClN5O4S/c1-37(34,35)30-21-4-2-3-19(15-21)18-5-11-23(12-6-18)36-25-24(31-14-13-28-17-31)16-29-32(26(25)33)22-9-7-20(27)8-10-22/h2-17,30H,1H3
SMILES: COCOc1cc(F)ccc1-c1ccc(Oc2c(N3CCN(S(C)(=O)=O)CC3)cnn(-c3ccc(Cl)cc3)c2=O)cc1
SELFIES: [C][O][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring2][=C][O][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C29H28ClFN4O6S/c1-39-19-40-27-17-22(31)7-12-25(27)20-3-10-24(11-4-20)41-28-26(33-13-15-34(16-14-33)42(2,37)38)18-32-35(29(28)36)23-8-5-21(30)6-9-23/h3-12,17-18H,13-16,19H2,1-2H3
SMILES: CC(=O)Nc1cc(-c2ccc(Oc3c(N4CCN(S(C)(=O)=O)CC4)cnn(-c4ccc(Cl)cc4)c3=O)cc2)ccc1F
SELFIES: [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Branch1][#Branch2][C][=C][C][=C][Branch2][Ring2][=C][O][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][#C][=C][C][=C][Ring2][Ring2][Branch1][F]
InChI: InChI=1S/C29H27ClFN5O5S/c1-19(37)33-26-17-21(5-12-25(26)31)20-3-10-24(11-4-20)41-28-27(34-13-15-35(16-14-34)42(2,39)40)18-32-36(29(28)38)23-8-6-22(30)7-9-23/h3-12,17-18H,13-16H2,1-2H3,(H,33,37)
SMILES: CC(=O)NCc1ccccc1-c1ccc(Oc2c(N3CCN(S(C)(=O)=O)CC3)cnn(-c3ccc(Cl)cc3)c2=O)cc1
SELFIES: [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][=C][O][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C30H30ClN5O5S/c1-21(37)32-19-23-5-3-4-6-27(23)22-7-13-26(14-8-22)41-29-28(34-15-17-35(18-16-34)42(2,39)40)20-33-36(30(29)38)25-11-9-24(31)10-12-25/h3-14,20H,15-19H2,1-2H3,(H,32,37)
SMILES: CS(=O)(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccc(F)cc3F)cc2)CC1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][S][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=C][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][=C][C][C][Ring2][Ring2][Ring1]
InChI: InChI=1S/C27H23ClF2N4O4S/c1-39(36,37)33-14-12-32(13-15-33)25-17-31-34(21-7-4-19(28)5-8-21)27(35)26(25)38-22-9-2-18(3-10-22)23-11-6-20(29)16-24(23)30/h2-11,16-17H,12-15H2,1H3
SMILES: COc1ccccc1-c1ccc(Oc2c(N3CCN(S(C)(=O)=O)CC3)cnn(-c3ccc(Cl)cc3)c2=O)cc1
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][=C][O][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C28H27ClN4O5S/c1-37-26-6-4-3-5-24(26)20-7-13-23(14-8-20)38-27-25(31-15-17-32(18-16-31)39(2,35)36)19-30-33(28(27)34)22-11-9-21(29)10-12-22/h3-14,19H,15-18H2,1-2H3
SMILES: CC(=O)NCc1cc(-c2ccc(Oc3c(N4CCN(S(C)(=O)=O)CC4)cnn(-c4ccc(Cl)cc4)c3=O)cc2)ccc1F
SELFIES: [C][C][=Branch1][C][=O][N][C][C][=C][C][Branch2][Branch1][#Branch2][C][=C][C][=C][Branch2][Ring2][=C][O][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][#C][=C][C][=C][Ring2][Ring2][Branch1][F]
InChI: InChI=1S/C30H29ClFN5O5S/c1-20(38)33-18-23-17-22(5-12-27(23)32)21-3-10-26(11-4-21)42-29-28(35-13-15-36(16-14-35)43(2,40)41)19-34-37(30(29)39)25-8-6-24(31)7-9-25/h3-12,17,19H,13-16,18H2,1-2H3,(H,33,38)
SMILES: COc1cc(F)ccc1-c1ccc(Oc2c(N3CCN(S(C)(=O)=O)CC3)cnn(-c3ccc(Cl)cc3)c2=O)cc1
SELFIES: [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring2][=C][O][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C28H26ClFN4O5S/c1-38-26-17-21(30)7-12-24(26)19-3-10-23(11-4-19)39-27-25(32-13-15-33(16-14-32)40(2,36)37)18-31-34(28(27)35)22-8-5-20(29)6-9-22/h3-12,17-18H,13-16H2,1-2H3
SMILES: CC(=O)NCc1cccc(-c2ccc(Oc3c(N4CCN(S(C)(=O)=O)CC4)cnn(-c4ccc(Cl)cc4)c3=O)cc2)c1
SELFIES: [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch2][Branch1][#Branch2][C][=C][C][=C][Branch2][Ring2][=C][O][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][#C][=C][Ring2][Ring2][Branch1]
InChI: InChI=1S/C30H30ClN5O5S/c1-21(37)32-19-22-4-3-5-24(18-22)23-6-12-27(13-7-23)41-29-28(34-14-16-35(17-15-34)42(2,39)40)20-33-36(30(29)38)26-10-8-25(31)9-11-26/h3-13,18,20H,14-17,19H2,1-2H3,(H,32,37)
SMILES: Cc1ccc(-n2ncc(N3CCNCC3)c(Oc3ccc(-c4ccc(O)cc4)cc3)c2=O)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][=C][N][N][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Branch2][Ring1][#Branch1][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][Ring2][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][P]
InChI: InChI=1S/C27H26N4O3/c1-19-2-8-22(9-3-19)31-27(33)26(25(18-29-31)30-16-14-28-15-17-30)34-24-12-6-21(7-13-24)20-4-10-23(32)11-5-20/h2-13,18,28,32H,14-17H2,1H3
SMILES: Cc1ccc(-n2ncc(N3CCNCC3)c(Oc3ccc(-c4ccccc4)cc3)c2=O)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][O][N][N][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][S]
InChI: InChI=1S/C27H26N4O2/c1-20-7-11-23(12-8-20)31-27(32)26(25(19-29-31)30-17-15-28-16-18-30)33-24-13-9-22(10-14-24)21-5-3-2-4-6-21/h2-14,19,28H,15-18H2,1H3
SMILES: Cc1ccc(-n2ncc(N3CCNCC3)c(Oc3ccc(-c4ccc(F)cc4)cc3)c2=O)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][=C][N][N][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Branch2][Ring1][#Branch1][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][Ring2][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][P]
InChI: InChI=1S/C27H25FN4O2/c1-19-2-10-23(11-3-19)32-27(33)26(25(18-30-32)31-16-14-29-15-17-31)34-24-12-6-21(7-13-24)20-4-8-22(28)9-5-20/h2-13,18,29H,14-17H2,1H3
SMILES: O=c1c(Oc2ccc(-c3ccccc3O)cc2)c(-n2ccnc2)cnn1-c1ccc(Cl)cc1
SELFIES: [O][=C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][=N][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=N][N][Ring2][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C25H17ClN4O3/c26-18-7-9-19(10-8-18)30-25(32)24(22(15-28-30)29-14-13-27-16-29)33-20-11-5-17(6-12-20)21-3-1-2-4-23(21)31/h1-16,31H
SMILES: CCN(CC)CNC(=O)c1ccc([123I])cc1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][123I][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C12H17IN2O/c1-3-15(4-2)9-14-12(16)10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,14,16)/i13-4
SMILES: CCC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2c(=O)sc3c(O)nc(N)nc32)[C@H](O)[C@@H]1O
SELFIES: [C][C][C][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][S][C][=C][Branch1][C][O][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][Ring1][N][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C16H23N5O7S/c1-3-5(2)7(17)14(25)27-4-6-8(22)9(23)13(28-6)21-11-10(29-16(21)26)12(24)20-15(18)19-11/h5-9,13,22-23H,3-4,17H2,1-2H3,(H3,18,19,20,24)/t5?,6-,7+,8-,9-,13-/m1/s1
SMILES: CC(C)(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2c(=O)sc3c(O)nc(N)nc32)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][S][C][=C][Branch1][C][O][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][Ring1][N][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C16H23N5O7S/c1-16(2,3)9(17)13(25)27-4-5-6(22)7(23)12(28-5)21-10-8(29-15(21)26)11(24)20-14(18)19-10/h5-7,9,12,22-23H,4,17H2,1-3H3,(H3,18,19,20,24)/t5-,6-,7-,9-,12-/m1/s1
SMILES: CN[C@H](C(=O)OC[C@H]1O[C@@H](n2c(=O)sc3c(O)nc(N)nc32)[C@H](O)[C@@H]1O)C(C)C
SELFIES: [C][N][C@H1][Branch2][Ring2][N][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][S][C][=C][Branch1][C][O][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][Ring1][N][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O][C][Branch1][C][C][C]
InChI: InChI=1S/C16H23N5O7S/c1-5(2)7(18-3)14(25)27-4-6-8(22)9(23)13(28-6)21-11-10(29-16(21)26)12(24)20-15(17)19-11/h5-9,13,18,22-23H,4H2,1-3H3,(H3,17,19,20,24)/t6-,7+,8-,9-,13-/m1/s1
SMILES: CNc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [C][N][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C11H15N5O5S/c1-13-7-6-8(15-10(12)14-7)16(11(20)22-6)9-5(19)4(18)3(2-17)21-9/h3-5,9,17-19H,2H2,1H3,(H3,12,13,14,15)/t3-,4-,5-,9-/m1/s1
SMILES: CN(C)c1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [C][N][Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C12H17N5O5S/c1-16(2)8-7-9(15-11(13)14-8)17(12(21)23-7)10-6(20)5(19)4(3-18)22-10/h4-6,10,18-20H,3H2,1-2H3,(H2,13,14,15)/t4-,5-,6-,10-/m1/s1
SMILES: Nc1nc(NC2CC2)c2sc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
SELFIES: [N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][S][C][=Branch1][C][=O][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Ring1][#C][=N][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C13H17N5O5S/c14-12-16-9(15-4-1-2-4)8-10(17-12)18(13(22)24-8)11-7(21)6(20)5(3-19)23-11/h4-7,11,19-21H,1-3H2,(H3,14,15,16,17)/t5-,6-,7-,11-/m1/s1
SMILES: Nc1nc(N2CCCC2)c2sc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
SELFIES: [N][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][S][C][=Branch1][C][=O][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Ring1][#C][=N][Ring2][Ring1][Branch2]
InChI: InChI=1S/C14H19N5O5S/c15-13-16-10(18-3-1-2-4-18)9-11(17-13)19(14(23)25-9)12-8(22)7(21)6(5-20)24-12/h6-8,12,20-22H,1-5H2,(H2,15,16,17)/t6-,7-,8-,12-/m1/s1
SMILES: CC(C)Oc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][C][O][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C13H18N4O6S/c1-4(2)22-10-8-9(15-12(14)16-10)17(13(21)24-8)11-7(20)6(19)5(3-18)23-11/h4-7,11,18-20H,3H2,1-2H3,(H2,14,15,16)/t5-,6-,7-,11-/m1/s1
SMILES: CCOc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [C][C][O][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C12H16N4O6S/c1-2-21-9-7-8(14-11(13)15-9)16(12(20)23-7)10-6(19)5(18)4(3-17)22-10/h4-6,10,17-19H,2-3H2,1H3,(H2,13,14,15)/t4-,5-,6-,10-/m1/s1
SMILES: Nc1nc(OCc2ccccc2)c2sc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
SELFIES: [N][C][=N][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][C][=Branch1][C][=O][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Ring1][#C][=N][Ring2][Ring1][O]
InChI: InChI=1S/C17H18N4O6S/c18-16-19-13-12(14(20-16)26-7-8-4-2-1-3-5-8)28-17(25)21(13)15-11(24)10(23)9(6-22)27-15/h1-5,9-11,15,22-24H,6-7H2,(H2,18,19,20)/t9-,10-,11-,15-/m1/s1
SMILES: COc1ccc(COc2nc(N)nc3c2sc(=O)n3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][O][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=C][Ring2][Ring1][N]
InChI: InChI=1S/C18H20N4O7S/c1-27-9-4-2-8(3-5-9)7-28-15-13-14(20-17(19)21-15)22(18(26)30-13)16-12(25)11(24)10(6-23)29-16/h2-5,10-12,16,23-25H,6-7H2,1H3,(H2,19,20,21)/t10-,11-,12-,16-/m1/s1
SMILES: C=CCOc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [C][=C][C][O][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C13H16N4O6S/c1-2-3-22-10-8-9(15-12(14)16-10)17(13(21)24-8)11-7(20)6(19)5(4-18)23-11/h2,5-7,11,18-20H,1,3-4H2,(H2,14,15,16)/t5-,6-,7-,11-/m1/s1
SMILES: CC(C)=CCOc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][O][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C15H20N4O6S/c1-6(2)3-4-24-12-10-11(17-14(16)18-12)19(15(23)26-10)13-9(22)8(21)7(5-20)25-13/h3,7-9,13,20-22H,4-5H2,1-2H3,(H2,16,17,18)/t7-,8-,9-,13-/m1/s1
SMILES: C#CCOc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [C][#C][C][O][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C13H14N4O6S/c1-2-3-22-10-8-9(15-12(14)16-10)17(13(21)24-8)11-7(20)6(19)5(4-18)23-11/h1,5-7,11,18-20H,3-4H2,(H2,14,15,16)/t5-,6-,7-,11-/m1/s1
SMILES: COC(=O)COc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [C][O][C][=Branch1][C][=O][C][O][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C13H16N4O8S/c1-23-5(19)3-24-10-8-9(15-12(14)16-10)17(13(22)26-8)11-7(21)6(20)4(2-18)25-11/h4,6-7,11,18,20-21H,2-3H2,1H3,(H2,14,15,16)/t4-,6-,7-,11-/m1/s1