SMILES
stringlengths 17
173
| pIC50
float64 2.54
9.52
| BACE_inhibition
int64 0
1
| split
stringclasses 1
value | IMAGE
imagewidth (px) 299
300
| SELFIES
stringlengths 83
694
| InChI
stringlengths 61
373
| IUPAC
stringlengths 19
297
⌀ | __index_level_0__
int64 0
1.51k
|
|---|---|---|---|---|---|---|---|---|
O1CC[C@@H](NC(=O)[C@@H](Cc2cc3cc(ccc3nc2N)-c2ccccc2C)C)CC1(C)C | 9.154902 | 1 | train | [O][C][C][C@@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][N][C][C][=C][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][=C][Branch1][C][C][C] | InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1 | (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide | 0 |
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)(CC(C)C)C1=O)CCc1ccccc1)[C@H](O)[C@@H]1[NH2+]C[C@H](OCCC)C1 | 8.853872 | 1 | train | [F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch2][Ring2][N][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch2][N][C][C][C@][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C@H1][Branch1][Branch1][O][C][C][C][C][Ring1][=Branch2] | InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/p+1/t29-,30-,31+,32+,33-,36+/m1/s1 | (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-1-ium-2-yl]propan-2-yl]-4-phenylbutanamide | 1 |
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C | 8.69897 | 1 | train | [S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][=C][C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][P][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | InChI=1S/C32H38N4O5S/c1-4-24-21-36-13-14-42(39,40)35(2)29-18-25(17-27(24)31(29)36)32(38)34-28(16-22-9-6-5-7-10-22)30(37)20-33-19-23-11-8-12-26(15-23)41-3/h5-12,15,17-18,21,28,30,33,37H,4,13-14,16,19-20H2,1-3H3,(H,34,38)/p+1/t28-,30+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium | 2 |
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1)C | 8.69897 | 1 | train | [S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][=Branch1][Ring2][C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][P][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/p+1/t27-,29+/m0/s1 | [(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium | 4 |
|
S(=O)(=O)(CCCCC)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)CC)Cc1cc(F)cc(F)c1 | 8.69897 | 1 | train | [S][=Branch1][C][=O][=Branch1][C][=O][Branch1][=Branch1][C][C][C][C][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/p+1/t29-,30+,31+/m0/s1 | [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium | 6 |
|
O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)C=3C=CC(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2 | 8.60206 | 1 | train | [O][C][=C][Branch1][O][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C@@H1][Branch2][Ring2][=C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][C][C][C][=C][C][Branch1][Branch1][C][Ring2][Ring1][C][=C][C][=C][Ring1][#Branch1][C][=Ring2][Ring1][C][C][C][Ring2][Ring2][=Branch1][C][C][C][Ring1][Ring2] | InChI=1S/C34H41N3O4/c1-2-23-10-12-31-27(18-23)29(20-34(41-31)14-6-15-34)35-21-30(38)28-19-25-9-5-8-24(17-25)7-3-4-16-37-22-26(33(40)36-28)11-13-32(37)39/h5,8-13,17-18,22,28-30,35,38H,2-4,6-7,14-16,19-21H2,1H3,(H,36,40)/p+1/t28-,29-,30+/m0/s1 | [(2R)-2-[(12S)-14,18-dioxo-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaen-12-yl]-2-hydroxyethyl]-[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]azanium | 8 |
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]C[C@H](Oc2ccccc2)C1 | 8.522879 | 1 | train | [F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/p+1/t29-,30-,31+,32-/m1/s1 | 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | 10 |
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Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CCN(Cc2ccccc2)C1=O | 8.522879 | 1 | train | [F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/p+1/t30-,31-,32-/m0/s1 | 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-1-ium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | 11 |
|
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1 | 8.522879 | 1 | train | [S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Branch2][C][=C][C][=Branch1][O][=C][C][Branch1][Ring2][N][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/p+1/t28-,29+/m0/s1 | [(2R,3S)-3-[[3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium | 12 |
|
S(=O)(=O)(N(c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1)c1ccccc1)C | 8.522879 | 1 | train | [S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][Branch1][N][Branch2][Branch1][=Branch2][C][=C][C][=Branch1][O][=C][C][Branch1][Ring2][N][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | InChI=1S/C35H47N5O5S/c1-4-36-29-21-27(22-31(23-29)40(46(3,44)45)30-18-12-7-13-19-30)35(43)39-32(20-26-14-8-5-9-15-26)33(41)24-37-25(2)34(42)38-28-16-10-6-11-17-28/h5,7-9,12-15,18-19,21-23,25,28,32-33,36-37,41H,4,6,10-11,16-17,20,24H2,1-3H3,(H,38,42)(H,39,43)/p+1/t25-,32-,33+/m0/s1 | [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-3-[[3-(ethylamino)-5-(N-methylsulfonylanilino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]azanium | 13 |
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Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1 | 8.39794 | 1 | train | [F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2] | InChI=1S/C33H41F2N3O4/c1-5-10-38(11-6-2)33(41)26-13-22(3)12-25(18-26)32(40)37-30(17-24-14-27(34)19-28(35)15-24)31(39)21-36-20-23-8-7-9-29(16-23)42-4/h7-9,12-16,18-19,30-31,36,39H,5-6,10-11,17,20-21H2,1-4H3,(H,37,40)/p+1/t30-,31+/m0/s1 | [(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium | 15 |
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Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]C[C@H](OCc2ccccc2)C1 | 8.30103 | 1 | train | [F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | InChI=1S/C35H43F2N3O4/c1-4-11-40(12-5-2)35(43)27-14-23(3)13-26(18-27)34(42)39-32(17-25-15-28(36)19-29(37)16-25)33(41)31-20-30(21-38-31)44-22-24-9-7-6-8-10-24/h6-10,13-16,18-19,30-33,38,41H,4-5,11-12,17,20-22H2,1-3H3,(H,39,42)/p+1/t30-,31-,32+,33-/m1/s1 | 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-1-ium-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | 16 |
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Ic1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)Cc1cc(F)cc(F)c1 | 8.30103 | 1 | train | [I][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | InChI=1S/C32H38F2IN3O3/c1-4-9-38(10-5-2)32(41)25-12-21(3)11-24(17-25)31(40)37-29(16-23-13-26(33)18-27(34)14-23)30(39)20-36-19-22-7-6-8-28(35)15-22/h6-8,11-15,17-18,29-30,36,39H,4-5,9-10,16,19-20H2,1-3H3,(H,37,40)/p+1/t29-,30+/m0/s1 | [(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-[(3-iodophenyl)methyl]azanium | 17 |
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Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CN(Cc2ccccc2)C1=O | 8.30103 | 1 | train | [F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][NH2+1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O] | InChI=1S/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/p+1/t29-,30-,31-/m0/s1 | 1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-3-ium-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | 18 |
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S(=O)(=O)(N1C[C@@H]([NH2+]CC1)[C@@H](O)[C@@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)Cc1cc(F)cc(F)c1)c1ccccc1 | 8.30103 | 1 | train | [S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][P][N][C][C@@H1][Branch1][=Branch1][NH2+1][C][C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C34H42F2N4O5S/c1-4-12-39(13-5-2)34(43)26-16-23(3)15-25(20-26)33(42)38-30(19-24-17-27(35)21-28(36)18-24)32(41)31-22-40(14-11-37-31)46(44,45)29-9-7-6-8-10-29/h6-10,15-18,20-21,30-32,37,41H,4-5,11-14,19,22H2,1-3H3,(H,38,42)/p+1/t30-,31+,32-/m0/s1 | 1-N-[(1S,2S)-1-[(2R)-4-(benzenesulfonyl)piperazin-1-ium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | 19 |
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Fc1ccc(cc1)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@H]1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 8.30103 | 1 | train | [F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][NH2+1][C@H1][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][S] | InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-6-8-21(29)9-7-19)25(34)17-30-24-15-28(10-5-11-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h6-9,12,16,23-25,30,34H,5,10-11,13-15,17H2,1-4H3,(H,32,33)/p+1/t23-,24-,25+/m0/s1 | [(2R,3S)-3-acetamido-4-(4-fluorophenyl)-2-hydroxybutyl]-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]azanium | 20 |
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O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)([C@H](CC)C)C1=O)CCc1ccccc1)Cc1ccccc1 | 8.30103 | 1 | train | [O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][N][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch2][N][C][C][C@][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C@H1][Branch1][Ring1][C][C][C][C][Ring1][=N][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C38H50N4O5/c1-5-27(2)38(41-28(3)43)21-22-42(37(38)46)34(20-19-29-13-8-6-9-14-29)36(45)40-33(24-30-15-10-7-11-16-30)35(44)26-39-25-31-17-12-18-32(23-31)47-4/h6-18,23,27,33-35,39,44H,5,19-22,24-26H2,1-4H3,(H,40,45)(H,41,43)/p+1/t27-,33-,34-,35+,38-/m0/s1 | null | 21 |
|
s1ccnc1-c1cc(ccc1)C[C@H](NC(=O)[C@H](OC)C)[C@H](O)C[NH2+][C@H]1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 8.259637 | 1 | train | [S][C][=C][N][=C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][O][C][C][C@H1][Branch1][C][O][C][NH2+1][C@H1][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][S] | InChI=1S/C33H44N4O4S/c1-21(40-5)29(39)37-26(16-22-8-6-9-24(14-22)31-34-12-13-42-31)28(38)20-35-27-18-33(10-7-11-33)41-30-25(27)15-23(19-36-30)17-32(2,3)4/h6,8-9,12-15,19,21,26-28,35,38H,7,10-11,16-18,20H2,1-5H3,(H,37,39)/p+1/t21-,26+,27+,28-/m1/s1 | [(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]-[(2R,3S)-2-hydroxy-3-[[(2R)-2-methoxypropanoyl]amino]-4-[3-(1,3-thiazol-2-yl)phenyl]butyl]azanium | 22 |
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S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1)C)COCc1cc(F)cc(F)c1)C(=O)N[C@H](C)c1ccccc1)C | 8.180456 | 1 | train | [S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch2][C][N][Branch1][C][C][C][=C][C][=Branch2][=Branch1][#Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][=Branch1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | InChI=1S/C44H53F2N5O8S/c1-27(2)40(44(56)47-24-30-13-9-7-10-14-30)50-41(53)28(3)17-39(52)38(26-59-25-31-18-35(45)23-36(46)19-31)49-43(55)34-20-33(21-37(22-34)51(5)60(6,57)58)42(54)48-29(4)32-15-11-8-12-16-32/h7-16,18-23,27-29,38-40,52H,17,24-26H2,1-6H3,(H,47,56)(H,48,54)(H,49,55)(H,50,53)/t28-,29-,38+,39+,40+/m1/s1 | 3-N-[(2S,3S,5R)-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-oxohexan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | 23 |
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S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)C[NH2+][C@H](C(=O)NCC(C)C)C)C(=O)N[C@H](C)c1ccc(F)cc1)C | 8.09691 | 1 | train | [S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][Branch2][N][Branch1][C][C][C][=C][C][=Branch2][Ring2][#Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C] | InChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/p+1/t23-,24+,30+/m1/s1 | [(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium | 25 |
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Clc1cc2CC([NH+]=C(N[C@@H](C[C@H]3[C@H](SC=C3c3cn[nH]c3)CCC)C(=O)[O-])c2cc1)(C)C | 8.09691 | 1 | train | [Cl][C][=C][C][C][C][Branch2][Ring2][=N][NH1+1][=C][Branch2][Ring1][#C][N][C@@H1][Branch2][Ring1][Branch1][C][C@H1][C@H1][Branch1][=N][S][C][=C][Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][Branch1][C][C][C] | InChI=1S/C24H29ClN4O2S/c1-4-5-21-18(19(13-32-21)15-11-26-27-12-15)9-20(23(30)31)28-22-17-7-6-16(25)8-14(17)10-24(2,3)29-22/h6-8,11-13,18,20-21H,4-5,9-10H2,1-3H3,(H,26,27)(H,28,29)(H,30,31)/t18-,20+,21-/m1/s1 | null | 26 |
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O1C[C@]2(N=C1N)c1cc(ccc1Oc1c2cc(OCC(C)C)cc1)-c1cncnc1 | 8.09691 | 1 | train | [O][C][C@][Branch1][=Branch1][N][=C][Ring1][Branch1][N][C][=C][C][=Branch2][Ring1][#Branch2][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][=N][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][=C][Ring1][O][C][=C][N][=C][N][=C][Ring1][=Branch1] | InChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1 | (4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine | 27 |
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)(CC(C)C)C1=O)CCc1ccccc1)[C@H](O)[C@@H]1[NH2+]Cc2c(C1)cccc2 | 8.09691 | 1 | train | [F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch2][Ring2][N][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch2][N][C][C][C@][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1] | InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/p+1/t32-,33+,34+,35-,38+/m1/s1 | (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]propan-2-yl]-4-phenylbutanamide | 28 |
|
s1c2OC(C[C@H]([NH2+]C[C@@H](O)[C@@H](NC(=O)C)Cc3ccccc3)c2cc1CC(C)(C)C)(C)C | 8.070581 | 1 | train | [S][C][O][C][Branch2][Ring2][S][C][C@H1][Branch2][Ring1][=Branch2][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][C] | InChI=1S/C26H38N2O3S/c1-17(29)28-21(12-18-10-8-7-9-11-18)23(30)16-27-22-15-26(5,6)31-24-20(22)13-19(32-24)14-25(2,3)4/h7-11,13,21-23,27,30H,12,14-16H2,1-6H3,(H,28,29)/p+1/t21-,22-,23+/m0/s1 | [(2R,3S)-3-acetamido-2-hydroxy-4-phenylbutyl]-[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrothieno[2,3-b]pyran-4-yl]azanium | 29 |
|
S(CC[C@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)C(=O)N[C@H]([C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)[NH2+]CCCC)CC(C)C)C | 8 | 1 | train | [S][Branch2][=Branch1][=C][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Branch1][C@@H1][Branch1][C][O][C@@H1][C][C][=Branch1][C][=O][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][NH2+1][C][C][C][C][C][C][Branch1][C][C][C][C] | InChI=1S/C34H61N5O7S/c1-10-11-13-35-34(46)29(21(6)7)39-31(43)25-18-23(41)17-24(25)30(42)27(15-19(2)3)38-32(44)26(12-14-47-9)37-33(45)28(16-20(4)5)36-22(8)40/h19-21,24-30,42H,10-18H2,1-9H3,(H,35,46)(H,36,40)(H,37,45)(H,38,44)(H,39,43)/p+1/t24-,25-,26+,27+,28+,29+,30+/m1/s1 | null | 30 |
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s1cc(cc1)C[C@H](NC(=O)c1cc(nc(NC[C@H]2C[C@@H]2C)c1)N(S(=O)(=O)C)C)[C@@H]([NH3+])CCCC | 7.958607 | 1 | train | [S][C][=C][Branch1][Branch1][C][=C][Ring1][Branch1][C][C@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][S][=N][C][Branch1][=Branch2][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][=C][Ring1][N][N][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C@@H1][Branch1][C][NH3+1][C][C][C][C] | InChI=1S/C24H37N5O3S2/c1-5-6-7-20(25)21(11-17-8-9-33-15-17)27-24(30)18-12-22(26-14-19-10-16(19)2)28-23(13-18)29(3)34(4,31)32/h8-9,12-13,15-16,19-21H,5-7,10-11,14,25H2,1-4H3,(H,26,28)(H,27,30)/p+1/t16-,19+,20-,21-/m0/s1 | [(2S,3S)-2-[[2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]-1-thiophen-3-ylheptan-3-yl]azanium | 31 |
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1 | 7.958607 | 1 | train | [F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2] | InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)33(43)25-16-23(31(36)41)15-24(17-25)32(42)38-29(14-22-11-26(34)18-27(35)12-22)30(40)20-37-19-21-7-6-8-28(13-21)44-3/h6-8,11-13,15-18,29-30,37,40H,4-5,9-10,14,19-20H2,1-3H3,(H2,36,41)(H,38,42)/p+1/t29-,30+/m0/s1 | [(2R,3S)-3-[[3-carbamoyl-5-(dipropylcarbamoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium | 32 |
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O=C(NCC1CCCCC1)[C@@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)CCC | 7.958607 | 1 | train | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C@@H1][Branch2][Ring1][N][C][C][=C][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C] | InChI=1S/C29H37N3O/c1-3-9-23(29(33)31-19-21-11-5-4-6-12-21)17-25-18-24-16-22(14-15-27(24)32-28(25)30)26-13-8-7-10-20(26)2/h7-8,10,13-16,18,21,23H,3-6,9,11-12,17,19H2,1-2H3,(H2,30,32)(H,31,33)/t23-/m1/s1 | (2R)-2-[[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl]-N-(cyclohexylmethyl)pentanamide | 33 |
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S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)-c1oc(nn1)[C@]([NH3+])(Cc1ccccc1)C)C | 7.920819 | 1 | train | [S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][#C][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C@][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C] | InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/p+1/t18-,28-/m1/s1 | [(2R)-2-[5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium | 34 |
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Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)C | 7.920819 | 1 | train | [F][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][P][C@][Branch2][Ring1][Branch1][N][=C][Branch1][S][O][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C] | InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1 | N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide | 37 |
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O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1 | 7.886056 | 1 | train | [O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][=C][C][=Branch1][O][=C][C][Branch1][Ring2][N][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/p+1/t22-,28-,29+/m0/s1 | [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-3-[[3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-hydroxy-4-phenylbutyl]azanium | 38 |
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Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@H](C(F)(F)F)[C@@H]1F)N)C | 7.886056 | 1 | train | [F][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][P][C@][Branch2][Ring1][=Branch1][N][=C][Branch1][P][O][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Ring1][#Branch2][F][N][C] | InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1 | N-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide | 39 |
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Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 7.853872 | 1 | train | [F][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][#C][C][C][C][F][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | InChI=1S/C22H19F4N3O2/c1-29-19(30)22(28-21(29)27,15-6-9-17(10-7-15)31-20(25)26)16-8-11-18(24)14(13-16)5-3-2-4-12-23/h6-11,13,20H,2,4,12H2,1H3,(H2,27,28)/t22-/m1/s1 | (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methylimidazol-4-one | 41 |
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S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1)C | 7.823909 | 1 | train | [S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][#C][N][Branch1][C][C][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][N][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/p+1/t21-,28+,29-/m1/s1 | cyclopropyl-[(2R,3S)-2-hydroxy-3-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]azanium | 42 |
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S(=O)(=O)(N(c1cc(ccc1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1)c1ccccc1)C | 7.823909 | 1 | train | [S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][S][N][Branch2][Branch1][Ring2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | InChI=1S/C33H42N4O5S/c1-24(32(39)35-27-16-8-4-9-17-27)34-23-31(38)30(21-25-13-6-3-7-14-25)36-33(40)26-15-12-20-29(22-26)37(43(2,41)42)28-18-10-5-11-19-28/h3,5-7,10-15,18-20,22,24,27,30-31,34,38H,4,8-9,16-17,21,23H2,1-2H3,(H,35,39)(H,36,40)/p+1/t24-,30-,31+/m0/s1 | [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(N-methylsulfonylanilino)benzoyl]amino]-4-phenylbutyl]azanium | 43 |
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O1c2ncc(cc2[C@@H]([NH2+]C[C@@H](O)[C@@H](NC(=O)[C@H](OC)C)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C | 7.774691 | 1 | train | [O][C][=N][C][=C][Branch2][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring2][Ring1][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][O][C][C][C][C][=C][C][O][C][O][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][S][C][C][C][Ring1][Ring2][C][C][Branch1][C][C][Branch1][C][C][C] | InChI=1S/C31H43N3O6/c1-19(37-5)28(36)34-23(12-20-7-8-26-27(13-20)39-18-38-26)25(35)17-32-24-15-31(9-6-10-31)40-29-22(24)11-21(16-33-29)14-30(2,3)4/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/p+1/t19-,23+,24+,25-/m1/s1 | [(2R,3S)-4-(1,3-benzodioxol-5-yl)-2-hydroxy-3-[[(2R)-2-methoxypropanoyl]amino]butyl]-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]azanium | 44 |
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O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)CCCCCCc3cc(C2)ccc3)CC12CCC2 | 7.769551 | 1 | train | [O][C][=C][Branch1][O][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C@@H1][Branch2][Ring1][S][NH2+1][C][C@@H1][Branch1][C][O][C@H1][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][=C][C][Branch1][Ring2][C][Ring1][=C][=C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][P][C][C][C][Ring1][Ring2] | InChI=1S/C31H42N2O3/c1-2-22-13-14-29-25(18-22)27(20-31(36-29)15-8-16-31)32-21-28(34)26-19-24-11-7-10-23(17-24)9-5-3-4-6-12-30(35)33-26/h7,10-11,13-14,17-18,26-28,32,34H,2-6,8-9,12,15-16,19-21H2,1H3,(H,33,35)/p+1/t26-,27-,28+/m0/s1 | [(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-[(2R)-2-hydroxy-2-[(3S)-5-oxo-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]azanium | 46 |
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C#N)[C@H](O)C[NH2+]Cc1cc(OC)ccc1 | 7.744728 | 1 | train | [F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=Branch2][Ring1][Branch2][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][C][C][C][#N][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2] | InChI=1S/C34H37F2N5O4/c1-4-5-11-40(2)34(44)41-21-29(28-15-22(18-37)9-10-31(28)41)33(43)39-30(16-24-12-25(35)17-26(36)13-24)32(42)20-38-19-23-7-6-8-27(14-23)45-3/h6-10,12-15,17,21,30,32,38,42H,4-5,11,16,19-20H2,1-3H3,(H,39,43)/p+1/t30-,32+/m0/s1 | [(2R,3S)-3-[[1-[butyl(methyl)carbamoyl]-5-cyanoindole-3-carbonyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium | 47 |
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Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)CF | 7.721246 | 1 | train | [F][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][P][C@][Branch2][Ring1][Branch1][N][=C][Branch1][S][O][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][F] | InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/s1 | N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide | 48 |
|
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C | 7.721246 | 1 | train | [S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][N][C][=C][Branch1][=Branch1][C][C][C][Ring1][=Branch2][C][Branch1][Ring2][N][C][C][=C][C][=Branch1][Ring2][=C][Ring1][N][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | InChI=1S/C31H40N4O5S/c1-4-33-27-18-24(19-29-26(27)14-9-15-41(38,39)35(29)2)31(37)34-28(17-22-10-6-5-7-11-22)30(36)21-32-20-23-12-8-13-25(16-23)40-3/h5-8,10-13,16,18-19,28,30,32-33,36H,4,9,14-15,17,20-21H2,1-3H3,(H,34,37)/p+1/t28-,30+/m0/s1 | [(2R,3S)-3-[[6-(ethylamino)-1-methyl-2,2-dioxo-4,5-dihydro-3H-2lambda6,1-benzothiazepine-8-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium | 49 |
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Fc1ccc(cc1-c1cncnc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1 | 7.69897 | 1 | train | [F][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | InChI=1S/C21H15F4N5O2/c1-30-18(31)20(29-19(30)26,13-2-5-15(6-3-13)32-21(23,24)25)14-4-7-17(22)16(8-14)12-9-27-11-28-10-12/h2-11H,1H3,(H2,26,29)/t20-/m1/s1 | (5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one | 50 |
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Fc1ccc(F)cc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccncc1 | 7.69897 | 1 | train | [F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | InChI=1S/C21H16F2N4O/c1-27-19(28)21(26-20(27)24,14-7-9-25-10-8-14)15-4-2-3-13(11-15)17-12-16(22)5-6-18(17)23/h2-12H,1H3,(H2,24,26)/t21-/m1/s1 | (5S)-2-amino-5-[3-(2,5-difluorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one | 51 |
|
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)c2c(n(cc2)CC)c1)CC=1CCC=CC=1 | 7.638272 | 1 | train | [O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][Branch1][#Branch2][N][Branch1][Branch1][C][=C][Ring1][Branch1][C][C][=C][Ring1][P][C][C][C][C][C][=C][C][=Ring1][=Branch1] | InChI=1S/C33H40N4O4/c1-3-36-16-14-27-29(36)19-25(20-30(27)37-15-8-13-32(37)39)33(40)35-28(18-23-9-5-4-6-10-23)31(38)22-34-21-24-11-7-12-26(17-24)41-2/h4-5,7,9,11-12,14,16-17,19-20,28,31,34,38H,3,6,8,10,13,15,18,21-22H2,1-2H3,(H,35,40)/p+1/t28-,31+/m0/s1 | null | 52 |
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Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)N)C | 7.638272 | 1 | train | [F][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][P][C@][Branch1][#C][N][=C][Branch1][#Branch2][O][C][C][Ring1][=Branch1][Branch1][C][F][F][N][C] | InChI=1S/C18H14F3N5O2/c1-17(18(20,21)9-28-16(23)26-17)12-6-11(3-4-13(12)19)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8H,9H2,1H3,(H2,23,26)(H,25,27)/t17-/m1/s1 | N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide | 53 |
|
Clc1cc(ccc1)-c1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1 | 7.619789 | 1 | train | [Cl][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][O][O][C][Branch2][Ring1][C][C][C@@][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | InChI=1S/C20H20ClN3O2/c1-19(2)11-20(17(25)24(3)18(22)23-20)15-10-13(7-8-16(15)26-19)12-5-4-6-14(21)9-12/h4-10H,11H2,1-3H3,(H2,22,23)/t20-/m1/s1 | (4R)-2'-amino-6-(3-chlorophenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one | 54 |
|
S1(=O)(=O)N(c2cc(cc3N(CCN(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C | 7.585027 | 1 | train | [S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][P][C][=C][C][=Branch2][Ring1][=Branch1][=C][C][N][Branch1][#C][C][C][N][Branch1][Branch1][C][C][Ring1][#C][C][Ring1][N][=Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | InChI=1S/C32H41N5O5S/c1-4-36-13-14-37-15-16-43(40,41)35(2)28-19-25(20-29(36)31(28)37)32(39)34-27(18-23-9-6-5-7-10-23)30(38)22-33-21-24-11-8-12-26(17-24)42-3/h5-12,17,19-20,27,30,33,38H,4,13-16,18,21-22H2,1-3H3,(H,34,39)/p+1/t27-,30+/m0/s1 | [(2R,3S)-3-[(4-ethyl-10-methyl-11,11-dioxo-11lambda6-thia-1,4,10-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-7-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium | 55 |
|
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@@H]1F)N)C | 7.552842 | 1 | train | [F][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][P][C@][Branch1][N][N][=C][Branch1][#Branch1][O][C][C@@H1][Ring1][=Branch1][F][N][C] | InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1 | N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide | 60 |
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O=C1N(C)C(=N[C@]1(c1cc(nc(c1)CC)CC)c1cc(ccc1)-c1cncnc1)N | 7.522879 | 1 | train | [O][=C][N][Branch1][C][C][C][=Branch2][Ring2][=Branch2][=N][C@][Ring1][=Branch1][Branch1][P][C][=C][C][=Branch1][#Branch2][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][N] | InChI=1S/C23H24N6O/c1-4-19-10-18(11-20(5-2)27-19)23(21(30)29(3)22(24)28-23)17-8-6-7-15(9-17)16-12-25-14-26-13-16/h6-14H,4-5H2,1-3H3,(H2,24,28)/t23-/m0/s1 | (5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one | 61 |
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O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C(CCCC(C)C)(C)C)Cc1ccccc1 | 7.481486 | 1 | train | [O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][=C][C][=Branch1][O][=C][C][Branch1][Ring2][N][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][=Branch2][C][C][C][C][Branch1][C][C][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/p+1/t28-,29+/m0/s1 | 2,6-dimethylheptan-2-yl-[(2R,3S)-3-[[3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-hydroxy-4-phenylbutyl]azanium | 62 |
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])COc1cc(F)cc(F)c1)C(=O)N[C@H](C)c1ccccc1)C | 7.431799 | 1 | train | [S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch2][=Branch2][N][Branch1][C][C][C][=C][C][=Branch2][=Branch1][=C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][=C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | InChI=1S/C42H45F2N5O12S/c1-22(2)37(40(54)46-31-13-27(41(55)56)12-28(14-31)42(57)58)48-36(51)20-35(50)34(21-61-33-18-29(43)17-30(44)19-33)47-39(53)26-11-25(15-32(16-26)49(4)62(5,59)60)38(52)45-23(3)24-9-7-6-8-10-24/h6-19,22-23,34-35,37,50H,20-21H2,1-5H3,(H,45,52)(H,46,54)(H,47,53)(H,48,51)(H,55,56)(H,57,58)/p-2/t23-,34+,35+,37+/m1/s1 | 5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate | 64 |
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FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)cc(NCC)c1)Cc1ccccc1 | 7.39794 | 1 | train | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][Branch1][Ring2][N][C][C][=C][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/p+1/t27-,28+/m0/s1 | [(2R,3S)-3-[[3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium | 66 |
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O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 7.39794 | 1 | train | [O][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | InChI=1S/C23H22N4O2/c1-15-12-19(9-10-20(15)29-3)23(21(28)27(2)22(24)26-23)18-8-4-6-16(13-18)17-7-5-11-25-14-17/h4-14H,1-3H3,(H2,24,26)/t23-/m0/s1 | (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one | 67 |
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Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C(F)(F)F)[C@@H]1F)N)C | 7.39794 | 1 | train | [F][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][P][C@][Branch2][Ring1][=Branch1][N][=C][Branch1][P][O][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Ring1][#Branch2][F][N][C] | InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15+,18+/m0/s1 | N-[3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide | 68 |
|
Fc1c(cccc1OC)-c1cc(ccc1)[C@]1([NH+]=C(N2CC(F)(F)CN=C12)N)c1ccncc1 | 7.39 | 1 | train | [F][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch2][Ring1][=Branch1][NH1+1][=C][Branch1][P][N][C][C][Branch1][C][F][Branch1][C][F][C][N][=C][Ring1][O][Ring1][Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/p+1/t24-/m1/s1 | null | 69 |
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O=C(N[C@H]([C@H](O)C[NH2+][C@H]1CC(Cc2nn(cc12)CC(C)(C)C)(C)C)Cc1ccccc1)C | 7.356547 | 1 | train | [O][=C][Branch2][Branch1][Ring2][N][C@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C@H1][C][C][Branch2][Ring1][=Branch1][C][C][=N][N][Branch1][#Branch1][C][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | InChI=1S/C26H40N4O2/c1-18(31)28-21(12-19-10-8-7-9-11-19)24(32)15-27-22-13-26(5,6)14-23-20(22)16-30(29-23)17-25(2,3)4/h7-11,16,21-22,24,27,32H,12-15,17H2,1-6H3,(H,28,31)/p+1/t21-,22-,24+/m0/s1 | [(2R,3S)-3-acetamido-2-hydroxy-4-phenylbutyl]-[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]azanium | 70 |
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)(C)C | 7.327902 | 1 | train | [F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | InChI=1S/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/p+1/t25-,26+/m0/s1 | [(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-tert-butylphenyl)cyclohexyl]azanium | 72 |
|
O(C(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N([C@@H](CCC(=O)N)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(OC)=O)C)C)Cc1ccccc1)C | 7.31158 | 1 | train | [O][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch2][#Branch1][S][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][Ring2][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][=C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][Branch1][Ring1][O][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | InChI=1S/C52H78N8O12/c1-31(2)27-37(45(64)54-33(5)47(66)59(10)40(29-35-21-16-13-17-22-35)48(67)60-26-18-23-39(60)50(69)71-11)55-43(63)30-41(61)36(28-34-19-14-12-15-20-34)56-46(65)38(24-25-42(53)62)58(9)49(68)44(32(3)4)57-51(70)72-52(6,7)8/h12-17,19-22,31-33,36-41,44,61H,18,23-30H2,1-11H3,(H2,53,62)(H,54,64)(H,55,63)(H,56,65)(H,57,70)/t33-,36-,37-,38-,39+,40+,41-,44-/m0/s1 | methyl (2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate | 74 |
|
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)N)CF | 7.309804 | 1 | train | [F][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][P][C@][Branch1][#C][N][=C][Branch1][#Branch2][O][C][C][Ring1][=Branch1][Branch1][C][F][F][N][C][F] | InChI=1S/C18H13F4N5O2/c19-8-17(18(21,22)9-29-16(24)27-17)12-5-11(2-3-13(12)20)26-15(28)14-4-1-10(6-23)7-25-14/h1-5,7H,8-9H2,(H2,24,27)(H,26,28)/t17-/m1/s1 | N-[3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide | 76 |
|
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1)N)C | 7.2924 | 1 | train | [F][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][P][C@][Branch1][O][N][=C][Branch1][=Branch1][O][C][C][Ring1][=Branch1][N][C] | InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1 | N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide | 77 |
|
S(CC[C@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCCCC)C)CC(C)C)C | 7.275724 | 1 | train | [S][Branch2][Branch1][N][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Branch1][C][C][C][C] | InChI=1S/C27H52N4O5S/c1-9-10-12-28-25(34)19(6)16-24(33)22(14-17(2)3)31-26(35)21(11-13-37-8)30-27(36)23(15-18(4)5)29-20(7)32/h17-19,21-24,33H,9-16H2,1-8H3,(H,28,34)(H,29,32)(H,30,36)(H,31,35)/t19-,21+,22+,23+,24+/m1/s1 | (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide | 78 |
|
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1)N)C(F)F | 7.267606 | 1 | train | [F][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][P][C@][Branch1][O][N][=C][Branch1][=Branch1][O][C][C][Ring1][=Branch1][N][C][Branch1][C][F][F] | InChI=1S/C18H14F3N5O2/c19-13-3-2-11(25-15(27)14-4-1-10(8-22)9-24-14)7-12(13)18(16(20)21)5-6-28-17(23)26-18/h1-4,7,9,16H,5-6H2,(H2,23,26)(H,25,27)/t18-/m0/s1 | N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide | 79 |
|
O=C1N(CC[C@]12[N@H+](CCC2)CCC)[C@H](C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C)Cc1ccccc1)C | 7.259637 | 1 | train | [O][=C][N][Branch1][P][C][C][C@][Ring1][Branch1][N@H1+1][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][C][C][C@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | InChI=1S/C33H48N4O3/c1-5-17-36-18-10-15-33(36)16-19-37(32(33)40)25(4)31(39)35-29(21-26-11-7-6-8-12-26)30(38)23-34-22-27-13-9-14-28(20-27)24(2)3/h6-9,11-14,20,24-25,29-30,34,38H,5,10,15-19,21-23H2,1-4H3,(H,35,39)/p+2/t25-,29-,30+,33-/m0/s1 | [(2R,3S)-2-hydroxy-3-[[(2S)-2-[(5S)-6-oxo-1-propyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl]propanoyl]amino]-4-phenylbutyl]-[(3-propan-2-ylphenyl)methyl]azanium | 80 |
|
S1(=O)(=O)C[C@@H](Cc2cc3c([nH]cc3CC(F)F)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 7.259637 | 1 | train | [S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][N][NH1][C][=C][Ring1][Branch1][C][C][Branch1][C][F][F][C][=C][Ring1][=N][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring2][Ring1] | InChI=1S/C27H34F2N2O3S/c1-27(2,3)21-6-4-5-18(10-21)13-30-24-16-35(33,34)15-20(26(24)32)9-17-7-8-23-22(11-17)19(14-31-23)12-25(28)29/h4-8,10-11,14,20,24-26,30-32H,9,12-13,15-16H2,1-3H3/p+1/t20-,24+,26+/m1/s1 | (3-tert-butylphenyl)methyl-[(3R,4S,5S)-5-[[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]azanium | 81 |
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(OC)=O)C)C)Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1)C | 7.242604 | 1 | train | [S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch2][Branch2][N][Branch1][C][C][C][=C][C][=Branch2][#Branch1][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][Ring2][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][=C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][Ring1][O][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | InChI=1S/C54H69N7O11S/c1-34(2)27-44(51(66)56-36(4)52(67)59(5)46(29-38-21-14-10-15-22-38)53(68)61-26-18-25-45(61)54(69)72-7)57-48(63)33-47(62)43(28-37-19-12-9-13-20-37)58-50(65)41-30-40(31-42(32-41)60(6)73(8,70)71)49(64)55-35(3)39-23-16-11-17-24-39/h9-17,19-24,30-32,34-36,43-47,62H,18,25-29,33H2,1-8H3,(H,55,64)(H,56,66)(H,57,63)(H,58,65)/t35-,36+,43+,44+,45+,46-,47+/m1/s1 | methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate | 82 |
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCCCC1)c1cc(-n2nccc2)ccc1 | 7.229148 | 1 | train | [F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][Branch2][N][N][=C][C][=C][Ring1][Branch1][=C][C][=C][Ring1][O] | InChI=1S/C27H32F2N4O2/c1-19(34)32-25(15-20-13-22(28)17-23(29)14-20)26(35)18-30-27(9-3-2-4-10-27)21-7-5-8-24(16-21)33-12-6-11-31-33/h5-8,11-14,16-17,25-26,30,35H,2-4,9-10,15,18H2,1H3,(H,32,34)/p+1/t25-,26+/m0/s1 | [(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-pyrazol-1-ylphenyl)cyclohexyl]azanium | 83 |
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O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cccnc1)c1ccncc1)N | 7.221849 | 1 | train | [O][=C][N][Branch1][C][C][C][=Branch2][Ring2][C][=N][C@@][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][N] | InChI=1S/C20H17N5O/c1-25-18(26)20(24-19(25)21,16-7-10-22-11-8-16)17-6-2-4-14(12-17)15-5-3-9-23-13-15/h2-13H,1H3,(H2,21,24)/t20-/m1/s1 | (5S)-2-amino-3-methyl-5-pyridin-4-yl-5-(3-pyridin-3-ylphenyl)imidazol-4-one | 84 |
|
s1cc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 7.221849 | 1 | train | [S][C][=C][Branch1][Branch1][C][=C][Ring1][Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | InChI=1S/C19H16N4OS/c1-23-17(24)19(22-18(23)20,16-7-9-25-12-16)15-6-2-4-13(10-15)14-5-3-8-21-11-14/h2-12H,1H3,(H2,20,22)/t19-/m0/s1 | (5S)-2-amino-3-methyl-5-(3-pyridin-3-ylphenyl)-5-thiophen-3-ylimidazol-4-one | 85 |
|
O=C(N)CC[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](O)C)C(C)C)C)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](CC1CCCCC1)C(=O)[O-])C)C)CC1CCCCC1 | 7.136677 | 1 | train | [O][=C][Branch1][C][N][C][C][C@H1][Branch2][Ring1][N][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Branch1][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Branch2][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch2][Ring1][C][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1] | InChI=1S/C44H77N7O11/c1-25(2)21-32(40(57)46-27(5)42(59)51(8)34(44(61)62)23-30-17-13-10-14-18-30)47-37(55)24-35(53)31(22-29-15-11-9-12-16-29)48-41(58)33(19-20-36(45)54)50(7)43(60)38(26(3)4)49-39(56)28(6)52/h25-35,38,52-53H,9-24H2,1-8H3,(H2,45,54)(H,46,57)(H,47,55)(H,48,58)(H,49,56)(H,61,62)/p-1/t27-,28-,31-,32-,33-,34+,35-,38-/m0/s1 | null | 87 |
|
FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C=1C=C(N2CCCC2=O)C(=O)N(C=1)C1CCCC1)Cc1ccccc1 | 7.119186 | 1 | train | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=Branch1][C][=O][N][Branch1][Ring2][C][=Ring1][=N][C][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C33H37F3N4O4/c34-33(35,36)25-11-6-10-23(16-25)19-37-20-29(41)27(17-22-8-2-1-3-9-22)38-31(43)24-18-28(39-15-7-14-30(39)42)32(44)40(21-24)26-12-4-5-13-26/h1-3,6,8-11,16,18,21,26-27,29,37,41H,4-5,7,12-15,17,19-20H2,(H,38,43)/p+1/t27-,29+/m0/s1 | [(2R,3S)-3-[[1-cyclopentyl-6-oxo-5-(2-oxopyrrolidin-1-yl)pyridine-3-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium | 89 |
|
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@@H]1F)N)CF | 7.113509 | 1 | train | [F][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][P][C@][Branch1][N][N][=C][Branch1][#Branch1][O][C][C@@H1][Ring1][=Branch1][F][N][C][F] | InChI=1S/C18H14F3N5O2/c19-9-18(15(21)8-28-17(23)26-18)12-5-11(2-3-13(12)20)25-16(27)14-4-1-10(6-22)7-24-14/h1-5,7,15H,8-9H2,(H2,23,26)(H,25,27)/t15-,18+/m0/s1 | N-[3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide | 90 |
|
FC1(F)CN2C(=NC1)[C@]([NH+]=C2N)(c1cc(ccc1)C#CCOC)c1ccc(OC(F)F)cc1 | 7.11 | 1 | train | [F][C][Branch1][C][F][C][N][C][=Branch1][Branch1][=N][C][Ring1][#Branch1][C@][Branch1][=Branch1][NH1+1][=C][Ring1][#Branch1][N][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#C][C][O][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | InChI=1S/C23H20F4N4O2/c1-32-11-3-5-15-4-2-6-17(12-15)23(16-7-9-18(10-8-16)33-20(24)25)19-29-13-22(26,27)14-31(19)21(28)30-23/h2,4,6-10,12,20H,11,13-14H2,1H3,(H2,28,30)/p+1/t23-/m1/s1 | null | 91 |
|
O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CC)N | 7.09691 | 1 | train | [O][=C][N][Branch1][C][C][C][=Branch2][Ring2][Branch1][=N][C@@][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][N] | InChI=1S/C19H19N7O/c1-3-26-11-16(10-23-26)19(17(27)25(2)18(20)24-19)15-6-4-5-13(7-15)14-8-21-12-22-9-14/h4-12H,3H2,1-2H3,(H2,20,24)/t19-/m0/s1 | (5S)-2-amino-5-(1-ethylpyrazol-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one | 94 |
|
O1c2c(cc(cc2)-c2cc(ccc2)C#N)[C@]2(N=C(N)N(C)C2=O)CC1(C)C | 7.026872 | 1 | train | [O][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#N][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][=Branch2][Branch1][C][C][C] | InChI=1S/C21H20N4O2/c1-20(2)12-21(18(26)25(3)19(23)24-21)16-10-15(7-8-17(16)27-20)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,24)/t21-/m1/s1 | 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile | 95 |
|
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1c2c(n(c1)C(=O)N(CCCC)CCCC)cccc2)Cc1ccccc1 | 7.026872 | 1 | train | [O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][=Branch1][N][Branch1][Ring2][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][C][C][C][C][C][C][=C][C][=C][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C36H46N4O4/c1-4-6-20-39(21-7-5-2)36(43)40-26-31(30-18-11-12-19-33(30)40)35(42)38-32(23-27-14-9-8-10-15-27)34(41)25-37-24-28-16-13-17-29(22-28)44-3/h8-19,22,26,32,34,37,41H,4-7,20-21,23-25H2,1-3H3,(H,38,42)/p+1/t32-,34+/m0/s1 | [(2R,3S)-3-[[1-(dibutylcarbamoyl)indole-3-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium | 96 |
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C(=O)c1ccccc1)C | 7.008774 | 1 | train | [S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][#Branch2][N][Branch1][C][C][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][N][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | InChI=1S/C29H33N3O5S/c1-32(38(2,36)37)25-17-22(28(34)21-11-7-4-8-12-21)16-23(18-25)29(35)31-26(15-20-9-5-3-6-10-20)27(33)19-30-24-13-14-24/h3-12,16-18,24,26-27,30,33H,13-15,19H2,1-2H3,(H,31,35)/p+1/t26-,27+/m0/s1 | null | 98 |
|
S1(=O)(=O)N([C@]2(C[C@@H]([N@H+](CC2)Cc2cc(OC(C)C)c(O)cc2)C)CN1C)c1cc(F)ccc1 | 7 | 1 | train | [S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][N][C@][Branch2][Ring2][C][C][C@@H1][Branch2][Ring1][N][N@H1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][O][C][C][N][Ring2][Ring1][=Branch2][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1] | InChI=1S/C24H32FN3O4S/c1-17(2)32-23-12-19(8-9-22(23)29)15-27-11-10-24(14-18(27)3)16-26(4)33(30,31)28(24)21-7-5-6-20(25)13-21/h5-9,12-13,17-18,29H,10-11,14-16H2,1-4H3/p+1/t18-,24+/m0/s1 | 4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2lambda6-thia-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol | 99 |
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Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2cncnc2)cc1 | 7 | 1 | train | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N] | InChI=1S/C26H20ClN5O/c27-23-6-2-1-5-22(23)25-13-12-24(32(25)16-19-4-3-7-26(28)31-19)18-8-10-20(11-9-18)33-21-14-29-17-30-15-21/h1-15,17H,16H2,(H2,28,31) | 6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine | 100 |
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Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CC[N@@H+](C1)Cc1ccccc1 | 6.920819 | 0 | train | [F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C][N@@H1+1][Branch1][Ring2][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C35H44F2N4O3/c1-4-12-41(13-5-2)35(44)28-16-24(3)15-27(20-28)34(43)39-31(19-26-17-29(36)21-30(37)18-26)33(42)32-23-40(14-11-38-32)22-25-9-7-6-8-10-25/h6-10,15-18,20-21,31-33,38,42H,4-5,11-14,19,22-23H2,1-3H3,(H,39,43)/p+2/t31-,32+,33-/m0/s1 | 1-N-[(1S,2S)-1-[(2R)-4-benzylpiperazine-1,4-diium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide | 102 |
|
S1(=O)(=O)C[C@@H](Cc2cc(F)c3NCC4(CCC(F)(F)CC4)c3c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 6.853872 | 0 | train | [S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][P][C][C][=C][C][Branch1][C][F][=C][N][C][C][Branch1][=C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][Ring1][N][=C][Ring1][P][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring2][#Branch1] | InChI=1S/C30H39F3N2O3S/c1-28(2,3)22-6-4-5-19(12-22)15-34-25-17-39(37,38)16-21(27(25)36)11-20-13-23-26(24(31)14-20)35-18-29(23)7-9-30(32,33)10-8-29/h4-6,12-14,21,25,27,34-36H,7-11,15-18H2,1-3H3/p+1/t21-,25+,27+/m1/s1 | (3-tert-butylphenyl)methyl-[(3R,4S,5S)-4-hydroxy-1,1-dioxo-5-[(4',4',7-trifluorospiro[1,2-dihydroindole-3,1'-cyclohexane]-5-yl)methyl]thian-3-yl]azanium | 104 |
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O=C(N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1)[C@@H]1C[NH2+]C[C@]12CCCc1c2cccc1 | 6.823909 | 0 | train | [O][=C][Branch2][Ring1][O][N][C][C][C@H1][Branch1][=N][C][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][NH2+1][C][C@][Ring1][Branch1][C][C][C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C31H34N2O/c34-30(28-21-32-22-31(28)18-9-15-24-12-7-8-16-27(24)31)33-19-17-26(23-10-3-1-4-11-23)20-29(33)25-13-5-2-6-14-25/h1-8,10-14,16,26,28-29,32H,9,15,17-22H2/p+1/t26-,28+,29+,31+/m1/s1 | [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4R)-spiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone | 105 |
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S1(=O)(=O)C[C@@H](Cc2cc(C[C@@H]3N(CCC)C(OC3)=O)c(O)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)C)C1 | 6.823909 | 0 | train | [S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][#C][C][C][=C][C][Branch1][P][C][C@@H1][N][Branch1][Ring2][C][C][C][C][Branch1][Branch1][O][C][Ring1][Branch2][=O][=C][Branch1][C][O][C][=C][Ring1][P][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring2][=Branch1] | InChI=1S/C29H40N2O6S/c1-4-10-31-25(16-37-29(31)34)14-23-11-20(8-9-27(23)32)12-24-17-38(35,36)18-26(28(24)33)30-15-21-6-5-7-22(13-21)19(2)3/h5-9,11,13,19,24-26,28,30,32-33H,4,10,12,14-18H2,1-3H3/p+1/t24-,25+,26+,28+/m1/s1 | [(3R,4S,5S)-4-hydroxy-5-[[4-hydroxy-3-[[(4S)-2-oxo-3-propyl-1,3-oxazolidin-4-yl]methyl]phenyl]methyl]-1,1-dioxothian-3-yl]-[(3-propan-2-ylphenyl)methyl]azanium | 106 |
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S1C[C@H](NC(OC(C)(C)C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CSC\C=C\C1)[C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCCCC)C | 6.806875 | 0 | train | [S][C][C@H1][Branch1][#C][N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][S][C][\C][=C][\C][Ring2][Ring1][#Branch2][C@@H1][Branch1][C][O][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C] | InChI=1S/C31H55N5O7S2/c1-9-10-13-32-29(41)25(19(2)3)36-26(38)20(4)16-24(37)22-17-44-14-11-12-15-45-18-23(35-30(42)43-31(6,7)8)28(40)33-21(5)27(39)34-22/h11-12,19-25,37H,9-10,13-18H2,1-8H3,(H,32,41)(H,33,40)(H,34,39)(H,35,42)(H,36,38)/b12-11+/t20-,21+,22+,23+,24+,25+/m1/s1 | tert-butyl N-[(3R,6S,9R,13E)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate | 107 |
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O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3 | 6.769551 | 0 | train | [O][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][Branch2] | InChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/m0/s1 | (5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one | 108 |
|
Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)c4c(N=3)ccnc4)c2cc1)(C)C | 6.769551 | 0 | train | [Cl][C][=C][C][C][C][Branch2][Ring2][#C][NH1+1][=C][Branch2][Ring1][P][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][N][=Ring1][#Branch1][C][=C][N][=C][Ring1][#Branch1][C][=Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][Branch1][C][C][C] | InChI=1S/C26H24ClN5O/c1-26(2)14-17-13-18(27)8-9-19(17)23(32-26)30-22(12-16-6-4-3-5-7-16)24-29-21-10-11-28-15-20(21)25(33)31-24/h3-11,13,15,22H,12,14H2,1-2H3,(H,30,32)(H,29,31,33)/p+1/t22-/m0/s1 | null | 109 |
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O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CCCCC1)Cc1ccccc1 | 6.744728 | 0 | train | [O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][=C][C][=Branch1][O][=C][C][Branch1][Ring2][N][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C@H1][Branch1][C][O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C29H40N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3,5-6,10-11,17-19,23,26-27,30-31,34H,2,4,7-9,12-16,20H2,1H3,(H,32,36)/p+1/t26-,27+/m0/s1 | cyclohexyl-[(2R,3S)-3-[[3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-hydroxy-4-phenylbutyl]azanium | 110 |
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Fc1ccc(NC(=O)c2ncc(OCC)cc2)cc1[C@]1(N=C(OCC1(F)F)N)C | 6.735182 | 0 | train | [F][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C@][Branch1][#C][N][=C][Branch1][#Branch2][O][C][C][Ring1][=Branch1][Branch1][C][F][F][N][C] | InChI=1S/C19H19F3N4O3/c1-3-28-12-5-7-15(24-9-12)16(27)25-11-4-6-14(20)13(8-11)18(2)19(21,22)10-29-17(23)26-18/h4-9H,3,10H2,1-2H3,(H2,23,26)(H,25,27)/t18-/m1/s1 | N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-ethoxypyridine-2-carboxamide | 111 |
|
O(C(=O)[C@H]1N(CCC1)C(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](O)C)C(C)C)C)CCC(=O)N)CC1CCCCC1)CC(C)C)C)C)CC1CCCCC1)C | 6.723538 | 0 | train | [O][Branch2][=Branch2][=C][C][=Branch1][C][=O][C@H1][N][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch2][#Branch1][S][N][Branch2][#Branch1][O][C][=Branch1][C][=O][C@@H1][Branch2][#Branch1][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][N][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][N][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Branch1][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][C][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C] | InChI=1S/C50H86N8O12/c1-29(2)25-36(45(64)52-31(5)47(66)57(8)39(27-34-19-14-11-15-20-34)48(67)58-24-16-21-38(58)50(69)70-9)53-42(62)28-40(60)35(26-33-17-12-10-13-18-33)54-46(65)37(22-23-41(51)61)56(7)49(68)43(30(3)4)55-44(63)32(6)59/h29-40,43,59-60H,10-28H2,1-9H3,(H2,51,61)(H,52,64)(H,53,62)(H,54,65)(H,55,63)/t31-,32-,35-,36-,37-,38-,39+,40-,43-/m0/s1 | null | 112 |
|
S1C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2[NH2+]CCC[C@@H]2SC\C=C\C1)C)[C@@H](O)C[C@H](C(=O)NCCCC)C | 6.721246 | 0 | train | [S][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][NH2+1][C][C][C][C@@H1][Ring1][=Branch1][S][C][\C][=C][\C][Ring2][Ring1][Branch1][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C] | InChI=1S/C24H42N4O4S2/c1-4-5-10-26-22(30)16(2)14-19(29)18-15-33-12-6-7-13-34-20-9-8-11-25-21(20)24(32)27-17(3)23(31)28-18/h6-7,16-21,25,29H,4-5,8-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/p+1/b7-6+/t16-,17+,18+,19+,20+,21-/m1/s1 | null | 113 |
|
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(ccc1)C(=O)N(CCC)CCC)Cc1ccccc1 | 6.721246 | 0 | train | [O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C32H41N3O4/c1-4-17-35(18-5-2)32(38)27-15-10-14-26(21-27)31(37)34-29(20-24-11-7-6-8-12-24)30(36)23-33-22-25-13-9-16-28(19-25)39-3/h6-16,19,21,29-30,33,36H,4-5,17-18,20,22-23H2,1-3H3,(H,34,37)/p+1/t29-,30+/m0/s1 | [(2R,3S)-3-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium | 114 |
|
O=C(NC[C@H]([NH3+])C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cc(ccc1)C(=O)[O-])c1nnn[n-]1 | 6.721246 | 0 | train | [O][=C][Branch2][=Branch1][N][N][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][N][=N][N-1][Ring1][Branch1] | InChI=1S/C34H46N10O8/c1-19(2)15-25(39-30(47)26(20(3)4)40-28(45)24(35)17-36-31(48)27-41-43-44-42-27)29(46)37-18-34(52,14-13-21-9-6-5-7-10-21)33(51)38-23-12-8-11-22(16-23)32(49)50/h5-12,16,19-20,24-26,52H,13-15,17-18,35H2,1-4H3,(H7,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51)/p-1/t24-,25-,26-,34+/m0/s1 | null | 115 |
|
Fc1ccc(cc1-c1cncnc1)[C@]1([NH+]=C(N)c2c1cccc2F)c1cc(ncc1)C(F)(F)F | 6.703335 | 0 | train | [F][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C@][Branch1][P][NH1+1][=C][Branch1][C][N][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C24H14F5N5/c25-18-5-4-14(8-16(18)13-10-31-12-32-11-13)23(15-6-7-33-20(9-15)24(27,28)29)17-2-1-3-19(26)21(17)22(30)34-23/h1-12H,(H2,30,34)/p+1/t23-/m0/s1 | null | 116 |
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(OC[C@]([NH3+])(Cc1ccccc1)CO)=O)C(=O)N[C@H](C)c1ccc(F)cc1)C | 6.69897 | 0 | train | [S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][=C][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][O][C][C@][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C] | InChI=1S/C28H32FN3O6S/c1-19(21-9-11-24(29)12-10-21)31-26(34)22-13-23(15-25(14-22)32(2)39(3,36)37)27(35)38-18-28(30,17-33)16-20-7-5-4-6-8-20/h4-15,19,33H,16-18,30H2,1-3H3,(H,31,34)/p+1/t19-,28+/m1/s1 | null | 118 |
|
FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)c2nccc(c2c1)CC)Cc1ccccc1 | 6.677781 | 0 | train | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][N][=C][C][=C][Branch1][#Branch1][C][Ring1][=Branch1][=C][Ring1][S][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C34H35F3N4O3/c1-2-24-13-14-39-32-27(24)18-25(19-29(32)41-15-7-12-31(41)43)33(44)40-28(17-22-8-4-3-5-9-22)30(42)21-38-20-23-10-6-11-26(16-23)34(35,36)37/h3-6,8-11,13-14,16,18-19,28,30,38,42H,2,7,12,15,17,20-21H2,1H3,(H,40,44)/p+1/t28-,30+/m0/s1 | [(2R,3S)-3-[[4-ethyl-8-(2-oxopyrrolidin-1-yl)quinoline-6-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium | 119 |
|
Clc1cc(-c2cc3c(Oc4c(cc(OC)cc4)[C@@]34N=C(OC4)N)cc2)c(F)cc1 | 6.552842 | 0 | train | [Cl][C][=C][C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@@][Ring1][N][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][Ring2][Ring1][Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][N] | InChI=1S/C22H16ClFN2O3/c1-27-14-4-7-20-17(10-14)22(11-28-21(25)26-22)16-8-12(2-6-19(16)29-20)15-9-13(23)3-5-18(15)24/h2-10H,11H2,1H3,(H2,25,26)/t22-/m0/s1 | (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine | 120 |
|
Brc1cscc1C[C@H](NC1=[NH+]C(Cc2c1ccc(Cl)c2)(C)C)C(=O)[O-] | 6.508638 | 0 | train | [Br][C][=C][S][C][=C][Ring1][Branch1][C][C@H1][Branch2][Ring1][=Branch2][N][C][=NH1+1][C][Branch1][#C][C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O-1] | InChI=1S/C18H18BrClN2O2S/c1-18(2)7-10-5-12(20)3-4-13(10)16(22-18)21-15(17(23)24)6-11-8-25-9-14(11)19/h3-5,8-9,15H,6-7H2,1-2H3,(H,21,22)(H,23,24)/t15-/m0/s1 | null | 121 |
|
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)[C@]1([NH+]=C(N)CN(C)C1=O)C | 6.489455 | 0 | train | [Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch1][#C][NH1+1][=C][Branch1][C][N][C][N][Branch1][C][C][C][Ring1][Branch2][=O][C] | InChI=1S/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)/p+1/t18-/m1/s1 | null | 122 |
|
O(C)c1cc(ccc1)-c1cc(ccc1)[C@]1(N=C(N)N(C)C(=O)C1)C | 6.420217 | 0 | train | [O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch1][P][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C] | InChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)/t19-/m0/s1 | (6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one | 123 |
|
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@H]1F)N)C | 6.361511 | 0 | train | [F][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][P][C@][Branch1][N][N][=C][Branch1][#Branch1][O][C][C@H1][Ring1][=Branch1][F][N][C] | InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18-/m1/s1 | N-[3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide | 126 |
|
Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)C(=CN=3)C#N)c2cc1)(C)C | 6.327902 | 0 | train | [Cl][C][=C][C][C][C][Branch2][Ring2][O][NH1+1][=C][Branch2][Ring1][=N][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][Branch1][=C][N][=Ring1][#Branch1][C][#N][C][=Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][Branch1][C][C][C] | InChI=1S/C24H22ClN5O/c1-24(2)12-16-11-18(25)8-9-19(16)21(30-24)28-20(10-15-6-4-3-5-7-15)22-27-14-17(13-26)23(31)29-22/h3-9,11,14,20H,10,12H2,1-2H3,(H,28,30)(H,27,29,31)/p+1/t20-/m0/s1 | null | 128 |
|
s1cc(cc1C1([NH2+]C[C@@H](O)[C@@H](NC(=O)C)Cc2cc(F)cc(F)c2)CC1)CC(C)(C)C | 6.327902 | 0 | train | [S][C][=C][Branch2][Ring2][N][C][=C][Ring1][Branch1][C][Branch2][Ring1][#C][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C] | InChI=1S/C24H32F2N2O2S/c1-15(29)28-20(9-16-7-18(25)11-19(26)8-16)21(30)13-27-24(5-6-24)22-10-17(14-31-22)12-23(2,3)4/h7-8,10-11,14,20-21,27,30H,5-6,9,12-13H2,1-4H3,(H,28,29)/p+1/t20-,21+/m0/s1 | [(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]azanium | 129 |
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