index
int64 0
249k
| smiles
stringlengths 10
110
| selfies
stringlengths 32
404
| logP
float64 -6.88
8.25
| qed
float64 0.11
0.95
| SAS
float64 1.13
7.29
|
|---|---|---|---|---|---|
900 | COc1ccc(-c2csc(NC(=O)Nc3ccc(F)cc3)n2)cc1OC
| [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1][O][C] | 4.6104 | 0.654685 | 1.892527 |
901 | Cc1ccc(C)c(S(=O)(=O)N2CCN([C@H](C)c3nc(N)nc(Nc4ccccc4)n3)CC2)c1
| [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][O][C@H1][Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][S] | 2.88174 | 0.563796 | 2.889944 |
902 | Cc1cccc(C)c1-n1nnnc1CSCc1nnc(C)n1C
| [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][C][S][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C] | 2.14946 | 0.716367 | 2.713192 |
903 | COc1cccc(C(=O)N[C@@](C)(C(N)=O)c2cccc(Cl)c2)c1
| [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | 2.4791 | 0.881415 | 2.540491 |
904 | C[C@H](CCO)[NH2+][C@H]1CCc2c(Br)cccc21
| [C][C@H1][Branch1][Ring2][C][C][O][NH2+1][C@H1][C][C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | 1.7707 | 0.875268 | 4.353876 |
905 | CCc1ccsc1-c1cnc(C[NH3+])o1
| [C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][N][=C][Branch1][Ring1][C][NH3+1][O][Ring1][#Branch1] | 1.7074 | 0.842824 | 3.587341 |
906 | NC(=O)C1(N2CCCC2)CC[NH2+]CC1
| [N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][C][NH2+1][C][C][Ring1][O] | -1.3365 | 0.609643 | 4.039013 |
907 | CC(C)C[C@@H]([NH3+])C(=O)N1CC[C@H](C(=O)[O-])[C@@H]1C
| [C][C][Branch1][C][C][C][C@@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][Branch2][C] | -1.3701 | 0.697198 | 4.816473 |
908 | CC[C@H](C)Cn1c(CCCl)nc2c(C)nn(C)c21
| [C][C][C@H1][Branch1][C][C][C][N][C][Branch1][Ring2][C][C][Cl][=N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][Ring1][=N] | 2.90562 | 0.775406 | 3.405189 |
909 | Cc1csc([C@H](C)NC(=O)CCC[NH+]2CCCCC2)n1
| [C][C][=C][S][C][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | 1.47772 | 0.84331 | 4.190338 |
910 | CCC(=O)NN/C(C)=C/C(=O)NCC(C)(C)C
| [C][C][C][=Branch1][C][=O][N][N][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C] | 1.0833 | 0.504769 | 2.654081 |
911 | CCC(=O)N1CCC([NH+](C)Cc2ccc(SC)c(OC)c2)CC1
| [C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][S][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | 1.8328 | 0.809846 | 3.813848 |
912 | Clc1ccc(CNc2ncccc2Cl)cn1
| [Cl][C][=C][C][=C][Branch1][N][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][=N][Ring1][#C] | 3.3955 | 0.835935 | 2.072592 |
913 | C[C@H](c1nc(C(C)(C)C)no1)[S@](=O)Cc1ncn(-c2ccccc2)n1
| [C][C@H1][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][S@][=Branch1][C][=O][C][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | 2.9577 | 0.689363 | 3.825529 |
914 | Cn1cnn(C[NH+](Cc2ccc(F)cc2)C2CC2)c1=S
| [C][N][C][=N][N][Branch2][Ring1][=Branch1][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][C][=S] | 1.29519 | 0.850966 | 4.158604 |
915 | C#CC(C)(C)NC[C@H]1CN(C)CCO1
| [C][#C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1] | 0.3184 | 0.673008 | 3.522842 |
916 | C[C@H](NC(=O)[C@H]1CCCN1S(C)(=O)=O)c1ccc2c(c1)OCO2
| [C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | 1.0165 | 0.896693 | 2.927401 |
917 | O=C(Nc1ccc2ncccc2c1)C(=O)NC1CCC(O)CC1
| [O][=C][Branch1][S][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | 1.593 | 0.740872 | 2.142018 |
918 | CC(C)[C@H]([NH2+]CC1CCN(C(=O)OC(C)(C)C)CC1)c1cccnc1
| [C][C][Branch1][C][C][C@H1][Branch2][Ring1][#Branch2][NH2+1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1] | 2.9892 | 0.880769 | 3.570549 |
919 | CCC[C@H](C)NC(=O)C[NH2+]Cc1cscc1C
| [C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][NH2+1][C][C][=C][S][C][=C][Ring1][Branch1][C] | 1.42472 | 0.768224 | 4.117594 |
920 | CS(=O)(=O)N1CCC(C(=O)Nc2sc3c(c2C#N)CCCC3)CC1
| [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2] | 2.10868 | 0.889263 | 2.381797 |
921 | O=C(CN(C(=O)Cn1nnc2ccccc21)c1ccccc1)NC[C@H]1CCCO1
| [O][=C][Branch2][Ring1][S][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][C][C][C][O][Ring1][Branch1] | 1.7597 | 0.665621 | 2.751868 |
922 | O=C(Nc1cccc(N2CCCNC2=O)c1)C(=O)N1CCc2cc(F)ccc2C1
| [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][N][C][Ring1][=Branch1][=O][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | 2.2688 | 0.765999 | 2.455253 |
923 | C[C@@H]1CC[NH+](CCCN2C(=O)CNC2=O)C[C@@H]1O
| [C][C@@H1][C][C][NH1+1][Branch1][#C][C][C][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][C][C@@H1][Ring1][S][O] | -1.7861 | 0.552483 | 5.017063 |
924 | O=C(COc1ccc(Br)cc1)NOCc1ccccc1
| [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.0759 | 0.815089 | 1.815916 |
925 | CC(=O)C[C@]1(O)C(=O)N(Cc2ccc(C)cc2)c2c(C)cccc21
| [C][C][=Branch1][C][=O][C][C@][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | 3.01694 | 0.930671 | 2.723751 |
926 | C[C@H](OC(=O)c1ccc2ccccc2n1)C(=O)NCC1CCCCC1
| [C][C@H1][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1] | 3.4766 | 0.827776 | 2.501597 |
927 | C[C@@H](Sc1cc(Cl)ccc1Cl)C(=O)N1CCC[C@H](CCC(N)=O)C1
| [C][C@@H1][Branch1][=C][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][Ring1][O] | 3.9781 | 0.72293 | 3.049227 |
928 | COc1cc(-c2ccno2)ccc1S(=O)(=O)NCc1ccco1
| [C][O][C][=C][C][Branch1][Branch2][C][=C][C][=N][O][Ring1][Branch1][=C][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | 2.4217 | 0.743748 | 2.426565 |
929 | CCC[C@@H](CC)Nc1c(F)c(F)nc(F)c1F
| [C][C][C][C@@H1][Branch1][Ring1][C][C][N][C][=C][Branch1][C][F][C][Branch1][C][F][=N][C][Branch1][C][F][=C][Ring1][=Branch2][F] | 3.6286 | 0.620768 | 3.242496 |
930 | Oc1cccc([C@@H]2CN(c3nccc(Oc4ccc(F)cc4)n3)CCO2)c1
| [O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C@@H1][C][N][Branch2][Ring1][#Branch1][C][=N][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=C][C][C][O][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2] | 3.6915 | 0.737662 | 2.821795 |
931 | COc1ccc([C@H](CNC(=O)c2cccc3ccccc23)[NH+]2CCCC2)cc1
| [C][O][C][=C][C][=C][Branch2][Ring1][S][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch2] | 2.9982 | 0.6884 | 3.440608 |
932 | CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)COc1ccc(C3SCCCS3)cc1)C2
| [C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][S][C][C][C][S][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][Branch2] | 5.2651 | 0.698606 | 4.319095 |
933 | Cc1c(C)n(-c2ccccc2)c2nc(C(=O)Nc3ccc(F)cc3)nc(N3CCCCC3)c12
| [C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][S][Ring2][Ring1][=Branch1] | 5.41904 | 0.443292 | 2.392115 |
934 | CC(C)C(=O)Nc1cccc(NC(=O)C(=O)NCC[C@H]2C[C@H]3CC[C@@H]2C3)c1
| [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | 3.1621 | 0.661971 | 3.885156 |
935 | COc1ccc(CNC(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2Cl)cc1OC
| [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][Branch2][=Branch1][C][=O][=O][=C][C][=C][Ring1][S][Cl][C][=C][Ring2][Ring1][O][O][C] | 2.9898 | 0.694626 | 2.46251 |
936 | CC(=O)Nc1cccc(NC(=O)CCc2c(C)[nH]c(=S)[nH]c2=O)c1
| [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=S][NH1][C][Ring1][Branch2][=O][=C][Ring2][Ring1][Ring2] | 2.27061 | 0.624297 | 2.28388 |
937 | COc1ccccc1[C@H]1CCCN1C(=O)[C@@H](C)CCOc1ccccc1
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 4.4639 | 0.705443 | 2.715948 |
938 | CCNc1ncc(COCC2CCCCC2)s1
| [C][C][N][C][=N][C][=C][Branch1][N][C][O][C][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][=C] | 3.6718 | 0.818 | 2.428692 |
939 | CC[C@H](C)C(=O)Nc1ccccn1
| [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | 2.0662 | 0.772797 | 2.246651 |
940 | O=C([O-])CC1=C(C(=O)[O-])CCCC1
| [O][=C][Branch1][C][O-1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][Ring1][=Branch2] | -1.2531 | 0.575845 | 3.925005 |
941 | Fc1ccc(C[NH2+]C[C@@H]([C@H]2CCOC2)N2CCOCC2)c(F)c1
| [F][C][=C][C][=C][Branch2][Ring1][=Branch1][C][NH2+1][C][C@@H1][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1] | 0.7655 | 0.852574 | 4.017742 |
942 | CCc1cc(Cn2cc(N)nn2)n(C)n1
| [C][C][C][C][=C][Branch1][N][C][N][C][=C][Branch1][C][N][N][=N][Ring1][=Branch1][N][Branch1][C][C][N][=Ring1][=N] | 0.2045 | 0.797719 | 2.963757 |
943 | N#Cc1cccnc1Oc1ccccc1NCc1cccc2ccccc12
| [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 5.51088 | 0.500447 | 2.113465 |
944 | O=C(NCc1ccc([N+](=O)[O-])cc1)N[C@@H]1CCCC[C@H]1CO
| [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][O] | 1.9451 | 0.574099 | 2.828928 |
945 | C[C@H](NC(=O)NC[C@H](C)C[C@@H](C)O)c1ccc(S(C)(=O)=O)cc1
| [C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | 1.8573 | 0.709196 | 3.140766 |
946 | CC(C)Oc1ccc(NC(=O)NC[C@H](C)N2CCOCC2)c(F)c1
| [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Ring2] | 2.4551 | 0.835253 | 2.656999 |
947 | COc1ccccc1COC1CCN(C(=O)[C@H]2CCC[C@@H](C)C2)CC1
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][#C] | 4.0291 | 0.779562 | 2.882663 |
948 | CC(=O)O[C@H]1CC[C@H]2[C@H]3C[C@H](OC(C)=O)[C@]45C[C@H]4CC[C@]5(C)[C@@H]3CC[C@]12C
| [C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@H1][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][C][C@H1][Ring1][Ring1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C@@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C] | 4.5024 | 0.63867 | 4.912909 |
949 | CCCn1nnnc1CN1CC[C@]2(C1)NC(=O)N(C(C)C)C2=O
| [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#Branch2][=O] | -0.0122 | 0.788451 | 3.727079 |
950 | CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(F)c2)c2c(n(C)c(=O)n(C)c2=O)N1
| [C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Branch1][P][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=Branch2][=O][N][Ring2][Ring1][N] | 2.2537 | 0.796809 | 3.054063 |
951 | Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)NC3CC3)n2n1
| [C][C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][Ring2][Ring1][Ring1][N][=Ring2][Ring1][Branch2] | 3.38384 | 0.701348 | 2.315005 |
952 | COc1cc2c(cc1OC)[C@H](C(=O)[O-])[C@H](c1cccc(Cl)c1)N(C)C2=O
| [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | 2.0176 | 0.821669 | 3.342572 |
953 | COCCN1C(=O)CC[C@@H]2C[NH+](Cc3cc(C)ccc3C)CC[C@@H]21
| [C][O][C][C][N][C][=Branch1][C][=O][C][C][C@@H1][C][NH1+1][Branch1][=C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][C@@H1][Ring1][#C][Ring2][Ring1][Ring2] | 1.34564 | 0.893267 | 4.385381 |
954 | Cc1cnc([C@H](C)NC(=O)NNC(=O)Nc2ccccc2)s1
| [C][C][=C][N][=C][Branch2][Ring1][=Branch2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1] | 2.54842 | 0.653511 | 2.769931 |
955 | CNC(=O)c1ccc(NC(=O)c2csc(-c3ccccc3)n2)cc1
| [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Ring2] | 3.422 | 0.750452 | 1.799563 |
956 | CNc1nc(C2CCN(C(=O)Cc3ccccn3)CC2)[nH+]c2c1CN(C(C)=O)CC2
| [C][N][C][=N][C][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][#C][=NH1+1][C][=C][Ring2][Ring1][Branch1][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2] | 1.1857 | 0.828932 | 3.396408 |
957 | Cc1cc(C)n(C[C@@H](C)CNC(=O)NCc2cc3ccccc3o2)n1
| [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][O][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][=Ring2][Ring1][Branch2] | 3.38164 | 0.708368 | 2.838412 |
958 | Cc1nc2n(n1)C[C@H]([NH2+]C[C@@H](O)CN(C)Cc1ccccc1)CC2
| [C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | -0.04238 | 0.769304 | 4.162798 |
959 | c1ccc(Cn2c(SCc3ncon3)nnc2-c2cccs2)cc1
| [C][=C][C][=C][Branch2][Ring1][O][C][N][C][Branch1][#Branch2][S][C][C][N][=C][O][N][=Ring1][Branch1][=N][N][=C][Ring1][N][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2] | 3.7302 | 0.476904 | 2.46845 |
960 | COc1ccc(-n2nc(C)c3c2C[C@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)cc1
| [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C@H1][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=N] | 4.12782 | 0.572248 | 2.80932 |
961 | COc1ccc(OC)c(/C=C/C(=O)OCC(C)C)c1
| [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=C][/C][=C][/C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][=C][Ring1][P] | 2.9162 | 0.580099 | 1.992345 |
962 | C[C@H](NC(=O)[C@H]1CC[C@H](C[NH3+])O1)C(=O)N(C)C
| [C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][Ring1][C][NH3+1][O][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C] | -1.6312 | 0.65992 | 4.121347 |
963 | Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)Sc1nnc(-c2cccs2)n1N
| [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][N] | 4.27152 | 0.456347 | 2.842654 |
964 | Cn1cc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c(=O)c2cccn21
| [C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][Ring2][Ring1][=C] | 2.8628 | 0.505038 | 2.462096 |
965 | Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)[C@@H](C)Sc2ccccn2)C1
| [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C@H1][Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][P] | 4.27522 | 0.747372 | 3.330111 |
966 | Cc1occc1C(=O)/C(C#N)=C/c1ccc([C@@H]2C[C@H]2C)o1
| [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][Branch1][#Branch1][C@@H1][C][C@H1][Ring1][Ring1][C][O][Ring1][=Branch2] | 4.0943 | 0.462575 | 3.482787 |
967 | CC[C@](C)(C[NH3+])[C@H](O)c1ccc2c(c1)OCO2
| [C][C][C@][Branch1][C][C][Branch1][Ring1][C][NH3+1][C@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | 1.1069 | 0.836147 | 3.86932 |
968 | CCc1nn(CC)c(C[C@@]2(C3CC3)CCC[NH2+]2)c1Br
| [C][C][C][=N][N][Branch1][Ring1][C][C][C][Branch1][S][C][C@@][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][NH2+1][Ring1][Branch2][=C][Ring1][S][Br] | 2.2764 | 0.886299 | 4.389449 |
969 | CC(=O)Nc1ccc(CN2CC[NH+](C3CCCC3)[C@H](CCO)C2)cc1
| [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][NH1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C@H1][Branch1][Ring2][C][C][O][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | 1.0391 | 0.73128 | 4.035042 |
970 | COc1ccc([C@H](O)[C@@H](C)NC(=O)[C@@H](C)SC)cc1
| [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][C][=C][Ring1][P] | 1.9848 | 0.84241 | 3.088658 |
971 | CCC(=O)N1CCC[C@@H]1c1cc(C(F)(F)F)c2c(=O)n(C)c(=O)n(C)c2n1
| [C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=N][Ring2][Ring1][C] | 1.7245 | 0.796273 | 3.148737 |
972 | C[C@H]([NH3+])[C@@H](CC(=O)[O-])c1ccccc1
| [C][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1] | -0.4594 | 0.729868 | 3.981648 |
973 | Cc1ccc([C@H]2C3=C(NC(=O)N2C)c2ccccc2C3=O)cc1
| [C][C][=C][C][=C][Branch2][Ring1][O][C@H1][C][=C][Branch1][#Branch2][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch1] | 3.29872 | 0.863311 | 2.85659 |
974 | C[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCc2ccc(O)cc2)C1
| [C][C@@][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch2] | 3.5348 | 0.857672 | 2.965773 |
975 | Cc1cc(C)cc(O[C@H]2CCCC(C)(C)[C@@H]2O)c1
| [C][C][=C][C][Branch1][C][C][=C][C][Branch1][P][O][C@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][Branch2][O][=C][Ring1][P] | 3.62184 | 0.843578 | 3.218395 |
976 | Cc1c(-c2nc(-c3cccs3)no2)sc2nc[nH]c(=O)c12
| [C][C][=C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][S][C][N][=C][NH1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=Ring1][#Branch1] | 3.07152 | 0.60676 | 2.748197 |
977 | COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1
| [C][O][C][=C][C][Branch2][Ring2][Ring2][C@H1][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][C][C][N][C][=C][Ring1][S][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 5.2758 | 0.447394 | 2.90868 |
978 | COc1cc(C)c([C@@H](C)NC2CC[NH+]([C@H]3CCCC[C@@H]3O)CC2)cc1OC
| [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][N][C][C][C][NH1+1][Branch1][#Branch2][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1][O][C] | 2.01362 | 0.713478 | 4.367445 |
979 | C[C@@H]1CCC[C@@H](NS(=O)(=O)Cc2cccc(N)c2)C1
| [C][C@@H1][C][C][C][C@@H1][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring2][Ring1][C] | 2.2669 | 0.833813 | 2.953006 |
980 | CCCN1C(N)=[NH+]C[C@@H]1c1cc(Cl)c2c(c1)OCO2
| [C][C][C][N][C][Branch1][C][N][=NH1+1][C][C@@H1][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1] | 0.2307 | 0.853624 | 3.99178 |
981 | CC(C)C[C@@H](NC(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1Cl)C(=O)Nc1cc[nH]n1
| [C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][C][=C][NH1][N][=Ring1][Branch1] | 3.9896 | 0.623769 | 3.707218 |
982 | Cc1nc(CCC[NH+]2CCC[C@H]2C(N)=O)cs1
| [C][C][=N][C][Branch1][S][C][C][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O][=C][S][Ring1][S] | -0.08328 | 0.795222 | 4.772868 |
983 | NC(=O)COc1cccc(CNC(=O)c2cc3cc(Cl)ccc3[nH]2)c1
| [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | 2.6154 | 0.63027 | 2.084301 |
984 | COc1ccc(CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)cc1
| [C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | 3.4941 | 0.726536 | 1.986902 |
985 | CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)N2CCN(C)CC2)CC1=O
| [C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=C][=O] | 2.327 | 0.843804 | 2.903286 |
986 | CC[NH2+][C@H](Cc1ccccc1Cl)[C@H]1C[NH+](C)CCN1C
| [C][C][NH2+1][C@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C@H1][C][NH1+1][Branch1][C][C][C][C][N][Ring1][#Branch1][C] | -0.3369 | 0.79114 | 5.193213 |
987 | C[NH+]1CCC(N[C@@H]2CC(=O)N(CCc3cccc(Cl)c3)C2)CC1
| [C][NH1+1][C][C][C][Branch2][Ring1][O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1] | 0.7501 | 0.846375 | 3.847249 |
988 | CCN1CC(=O)Nc2cc(C(=O)NC3CC[NH+](C4CCCC4)CC3)ccc21
| [C][C][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][=Branch2] | 1.1847 | 0.754015 | 3.615527 |
989 | COc1ccc(Br)cc1/C=C/C(=O)N1CCN(C(=O)c2ccccc2)CC1
| [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][/C][=C][/C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | 3.4555 | 0.685166 | 2.004894 |
990 | NC(=O)COc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1
| [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | 2.3581 | 0.886416 | 2.323854 |
991 | O=C(COc1ncnc2ccc(Br)cc12)Nc1ccccc1Cl
| [O][=C][Branch2][Ring1][Ring2][C][O][C][=N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][O][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | 4.0632 | 0.700267 | 2.021217 |
992 | C[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1ccc(NC(N)=O)cc1
| [C][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2] | 4.3172 | 0.810676 | 2.465584 |
993 | Cc1ccc(N2C(=O)[C@@H](Cc3cccc(C)c3)S/C2=C(/C#N)C(N)=O)cc1
| [C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][S][/C][Ring1][=C][=C][Branch1][Ring1][/C][#N][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][#Branch2] | 3.21502 | 0.644574 | 2.911876 |
994 | CC(C)CN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CC1
| [C][C][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][C][Ring1][Ring1] | 4.0354 | 0.842417 | 2.138039 |
995 | ClCCc1nc2cccnc2n1CCn1cccn1
| [Cl][C][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1] | 2.1093 | 0.672897 | 2.506188 |
996 | CC[C@@](C)([C@@H]([NH3+])c1cc(Br)ccc1F)N1CCOCC1
| [C][C][C@@][Branch1][C][C][Branch1][P][C@@H1][Branch1][C][NH3+1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][N][C][C][O][C][C][Ring1][=Branch1] | 2.3721 | 0.910031 | 3.884291 |
997 | Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)c([N+](=O)[O-])c1
| [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#Branch1] | 3.26192 | 0.44491 | 1.998848 |
998 | CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OS(C)(=O)=O)O1
| [C][C][Branch1][C][C][O][C][C@H1][Branch2][Ring1][N][C@H1][O][C@@H1][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch1][C@H1][Ring1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][O][Ring2][Ring1][Branch1] | 0.3591 | 0.696755 | 4.270988 |
999 | Cc1cccc([C@H](CCl)CCC[C@@H]2CCCO2)c1
| [C][C][=C][C][=C][C][Branch1][S][C@H1][Branch1][Ring1][C][Cl][C][C][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][P] | 4.66672 | 0.650159 | 3.051721 |
Subsets and Splits