| 1 |
NC(=O)c1cccc2c1-c1cc(O)ccc1N1C(c3cncc(Cn4cnn5cccc45)c3)=C3NC(=O)c4c(N)[nH+]cc5c4N3[C@@H](CC5)[C@H]1C2 |
-9.912 |
| 2 |
Nc1ncnc2c1ncn2[C@@H]1CC[NH2+]C1 |
-8.211 |
| 3 |
CCC(=O)NC[C@@H]1O[C@@H](N2C=NC3=NCN=C4N=CN=C2[C@@H]43)[C@@H](O)[C@H]1O |
-8.148 |
| 4 |
C[NH2+]Cc1cccc2c1-c1cccc(C)c1N1C(C3=CN(C[C@@H]4CCC(=O)NC4)C(=O)C3)=C3NC(=O)c4c(N)[nH+]cc5c4N3[C@@H](CC5)[C@H]1C2 |
-8.145 |
| 5 |
NC(=O)c1ccc2c(c1)-c1ccc3c(c1C[C@H]1[C@H]4CCc5c[nH+]c(N)c6c5N4[C@@H](NC6=O)C(c4c(O)ccc(CN5CCC(=O)C5)c4O)=[N+]21)OCCO3 |
-8.010 |
| 6 |
NC(=O)c1ccc2c(c1)-c1c(O)cc3c(c1C[C@H]1[C@H]4CCc5c[nH+]c(N)c6c5N4[C@@H](NC6=O)C(c4c(O)ccc(CN5CCOCC5)c4O)=[N+]21)OCCO3 |
-7.816 |
| 7 |
NC(=O)C[C@H](CO)N(C[NH+]1CCOCC1)[C@@H]1C=C2c3c(-c4cn[nH]c4)cnn3C(=O)N[C@H]2C1 |
-7.767 |
| 8 |
CC1=CCN(CN(C2=C=c3[nH]c(=O)n4ncc(-c5cn[nH]c5)c4c3=C2)[C@H](CO)CC(N)=O)C1 |
-7.615 |
| 9 |
COc1ccc(O)c2c1C[C@@H]1[C@H]3CCc4c[nH+]c(N)c5c4N3[C@@H](NC5=O)C(c3c(O)ccc(Cc4ccccn4)c3O)=[N+]1c1ccc(C(=O)[O-])cc1-2 |
-7.321 |
| 10 |
COc1ccc(O)c2c1C[C@@H]1[C@@H]3CCc4c[nH+]c(N)c5c4N3[C@H](NC5=O)C(c3c(O)ccc(Cc4cn(C)c[nH+]4)c3O)=[N+]1c1ccc(C(=O)[O-])cc1-2 |
-7.215 |
| 11 |
COc1ccc2c(c1O)C[C@H]1[C@H]3CCc4c[nH+]c(N)c5c4N3[C@H](NC5=O)C(c3c(O)ccc([C@@H]4OCC[C@H]4O)c3O)=[N+]1c1ccc(C(=O)[O-])cc1-2 |
-7.191 |
| 12 |
Nc1ccc(C2=CC=NC2)c(=O)[nH]1 |
-7.169 |
| 13 |
Nc1[nH+]cc2c3c1C(=O)N[C@H]1C(c4c(O)ccc(Cc5cc[nH]n5)c4O)=[N+]4c5ccc(C(=O)[O-])cc5-c5ccc(F)c(O)c5C[C@H]4[C@@H](CC2)N31 |
-7.131 |
| 14 |
CCCc1cc2c(=O)[nH]c3c(c2c2c1C(=O)N=CC2)N=CN[C@H]3c1ccccc1Cc1ccccc1 |
-7.085 |
| 15 |
Nc1[nH+]cc2c3c1C(=O)NC1=C(c4c(O)ccc(Cc5n[nH]c(=O)cc5[O-])c4O)N4c5ccc(C(=O)O)cc5-c5ccc(F)c(O)c5C[C@H]4[C@@H](CC2)N13 |
-7.023 |
| 16 |
COc1ccc2c(c1OC)C[C@@H]1[C@H]3CCc4c[nH+]c(N)c5c4N3[C@H](NC5=O)C(c3c(O)ccc(C[N@@H+](C)CC(=O)[O-])c3O)=[N+]1c1ccc(C(=O)[O-])cc1-2 |
-7.019 |
| 17 |
[N-]=c1nc(N)nc2[nH][n-]cc1-2 |
-6.947 |
| 18 |
Nc1[nH+]cc2c3c1C(=O)N[C@@H]1C(c4c(O)ccc(C[NH+]5CCCC5)c4O)=[N+]4c5ccc(C(=O)[O-])cc5-c5ccc6c(c5C[C@@H]4[C@H](CC2)N31)OC=CO6 |
-6.925 |
| 19 |
CC(=O)CNC(=O)c1c(N)[nH+]cc2c1N[C@@H]([C@@H]1CC[N@H+](Cc3cnon3)CN1)CC2 |
-6.922 |
| 20 |
NC(=O)c1cccc2c1-c1ccccc1N1C(c3cncc(C[N@H+]4CC[NH2+]C4)c3)=C3NC(=O)c4c(N)[nH+]cc5c4N3[C@@H](CC5)[C@H]1C2 |
-6.886 |
| 21 |
COc1c(O)cc(O)c2c1C[C@H]1[C@H]3CCc4cnc(N)c5c4N3[C@H](NC5=O)C(c3c(O)ccc(C[N@@H+](C)CCO)c3O)=[N+]1c1ccc(C(=O)[O-])cc1-2 |
-6.764 |
| 22 |
C[NH+](C)Cc1ccc2c(c1)-c1cccc(O)c1C[C@@H]1[C@@H]3CCc4c[nH+]c(N)c5c4N3[C@H](NC5=O)C(c3c(O)ccc(C[NH+](C)C)c3O)=[N+]21 |
-6.734 |
| 23 |
Nc1[nH+]cc2c3c1C(=O)N[C@H]1C(c4c(O)ccc(CN5CCOCC5)c4O)=[N+]4c5ccc(C(=O)[O-])cc5-c5ccc6c(c5C[C@@H]4[C@@H](CC2)N31)OCCO6 |
-6.690 |
| 24 |
Nc1[nH+]cc2c3c1C(=O)N[C@@H]1C(c4c(O)ccc(/C=C5/CC([O-])=CN5O)c4O)=[N+]4c5ccc(C(=O)[O-])cc5-c5c(O)ccc(O)c5C[C@@H]4[C@H](CC2)N31 |
-6.666 |
| 25 |
COc1ccc(O)c2c1C[C@@H]1[C@H]3CCc4c[nH+]c(N)c5c4N3[C@@H](NC5=O)C(c3c(O)ccc(Cc4n[n-]nc4C)c3O)=[N+]1c1ccc(C(=O)[O-])cc1-2 |
-6.636 |
| 26 |
Nc1nc(N)c2c(=O)c3c(O)ccc4c3n(c2n1)C[C@@H](O)C4 |
-6.635 |
| 27 |
COc1ccc2c(c1O)C[C@@H]1[C@@H]3CCc4c[nH+]c(N)c5c4N3[C@H](NC5=O)C(c3c(O)ccc([C@@H]4OC[C@@H](F)[C@H]4O)c3O)=[N+]1c1ccc(C(=O)[O-])cc1-2 |
-6.628 |
| 28 |
Nc1[nH+]cc2c3c1C(=O)N[C@H]1C(c4c(O)ccc(C[N@H+]5CC[C@@H](O)C5)c4[O-])=[N+]4c5ccc(C(=O)[O-])cc5-c5ccc6c(c5C[C@@H]4[C@H](CC2)N31)OCCO6 |
-6.621 |
| 29 |
NC(=O)c1cccc2c1-c1ccccc1N1C(c3cncc(CN4CCCOC4)c3)=C3NC(=O)c4c(N)[nH+]cc5c4N3[C@@H](CC5)[C@H]1C2 |
-6.600 |
| 30 |
COc1ccc(O)c2c1C[C@@H]1[C@@H]3CCc4c[nH+]c(N)c5c4N3[C@H](NC5=O)C(c3c(O)ccc(C[C@@H]4C=CC(=O)N4O)c3O)=[N+]1c1ccc(C(=O)[O-])cc1-2 |
-6.593 |
| 31 |
Nc1[nH+]cc2c3c1C(=O)NC1=C(c4cncc(C[N@H+]5CC[NH2+]C5)c4)N4c5ccc(O)cc5-c5c(cc(F)cc5C(=O)[O-])C[C@H]4[C@@H](CC2)N13 |
-6.553 |
| 32 |
COc1ccc(O)c2c1C[C@@H]1[C@@H]3CCc4c[nH+]c(N)c5c4N3[C@H](NC5=O)C(c3c(O)ccc(Cc4cc(O)ccn4)c3O)=[N+]1c1ccc(C(=O)[O-])cc1-2 |
-6.526 |
| 33 |
Cc1c([O-])[nH]c(=O)c2cc(CNC(=O)c3ccc(O)cc3)c(CNCC[NH3+])nc12 |
-6.519 |
| 34 |
Nc1[nH+]cc2c3c1C(=O)N[C@@H]1C(c4c(O)ccc(Cc5cc(=O)cc[nH]5)c4O)=[N+]4c5ccc(C(=O)[O-])cc5-c5c(O)ccc(O)c5C[C@@H]4[C@H](CC2)N31 |
-6.494 |
| 35 |
C[NH2+]Cc1cc(F)cc2c1-c1cccc(C)c1N1C(C3=CN(CC(C)(C)CO)C(=O)C3)=C3NC(=O)c4c(N)[nH+]cc5c4N3[C@@H](CC5)[C@@H]1C2 |
-6.442 |
| 36 |
C[N@H+](CCO)Cc1ccc(O)c(C2=[N+]3c4ccc(C(=O)[O-])cc4-c4c(O)cc5c(c4C[C@@H]3[C@H]3CCc4c[nH+]c(N)c6c4N3[C@H]2NC6=O)OCCO5)c1O |
-6.434 |
| 37 |
NC(=O)c1cccc2c1-c1cc(O)ccc1N1C(c3cncc(Cn4c[nH+]c5c([O-])cccc54)c3)=C3NC(=O)c4c(N)[nH+]cc5c4N3[C@@H](CC5)[C@H]1C2 |
-6.430 |
| 38 |
NC(=O)c1cccc2c1-c1cc(O)ccc1N1C(c3cncc(CN4C=NN5CC=CC=C45)c3)=C3NC(=O)c4c(N)[nH+]cc5c4N3[C@@H](CC5)[C@H]1C2 |
-6.414 |
| 39 |
COc1ccc(O)c2c1C[C@@H]1[C@@H]3CCc4c[nH+]c(N)c5c4N3[C@H](NC5=O)C(c3c(O)ccc(CC4=CNNN4O)c3O)=[N+]1c1ccc(C(=O)[O-])cc1-2 |
-6.399 |
| 40 |
O=C1C=CC2=C(c3ccoc3)C3=C(CC2=C1)C(=O)NC(=O)C3 |
-6.399 |
| 41 |
COc1ccc(O)c2c1C[C@@H]1[C@@H]3CCc4c[nH+]c(N)c5c4N3[C@@H](NC5=O)C(c3c(O)ccc(Cc4cc(O)n[nH]4)c3O)=[N+]1c1ccc(C(=O)[O-])cc1-2 |
-6.391 |
| 42 |
NC(=O)c1ccc2c(c1)-c1c(O)cc3c(c1C[C@@H]1[C@H]4CCc5c[nH+]c(N)c6c5N4[C@@H](NC6=O)C(c4c(O)ccc(C[NH+]5CCCC5)c4O)=[N+]21)OCCO3 |
-6.386 |
| 43 |
C=C1C=C2[C@H]3CCc4cnc(N)c5c(=O)nc(n3c45)[C@@H](C3=CN(CCC)CC3)N2[C@H](C(C)C)c2nc(CO)ccc21 |
-6.376 |
| 44 |
CCCCCC/C=C/C[N@@H+]1CC(=O)N[C@@H]2[C@@H]3[C@H]1CC[C@@H]3N1C(=O)C(=O)Nc3cc(O)ccc3[C@@H]21 |
-6.367 |
| 45 |
Nc1[nH+]cc2c3c1C(=O)N[C@@H]1C(c4c(O)ccc(Cc5ccn[nH]5)c4O)=[N+]4c5ccc(C(=O)[O-])cc5-c5c(O)ccc(O)c5C[C@@H]4[C@H](CC2)N31 |
-6.361 |
| 46 |
CCCCOC(=O)c1cc2cccc(C(=O)c3ccccc3)c2nc1NCc1ccc2cc(O)ccc2c1 |
-6.358 |
| 47 |
Nc1[nH+]cc2c3c1C(=O)NC1=C(c4cncc(CN5CCNC5=O)c4)N4c5ccc(O)c6c5-c5c(cccc5C(=O)C6)C[C@@H]4[C@H](CC2)N13 |
-6.356 |
| 48 |
COc1ccc(O)c2c1C[C@H]1[C@H]3CCc4c[nH+]c(N)c5c4N3[C@H](NC5=O)C(c3c(O)ccc(C[C@@H]4CN(C)N=N4)c3O)=[N+]1c1ccc(C(=O)[O-])cc1-2 |
-6.340 |
| 49 |
C[C@@H]1Nc2cc(O)cc3c2[C@H]2[C@H]4[C@H](CN2C(=O)C(N)=N3)C[C@@]([NH3+])(C(O)O)CC(=O)N41 |
-6.333 |
| 50 |
COc1ccc(O)c2c1C[C@@H]1[C@@H]3CCc4c[nH+]c(N)c5c4N3[C@H](NC5=O)C(c3c(O)ccc(Cc4cc([O-])cnn4)c3O)=[N+]1c1ccc(C(=O)[O-])cc1-2 |
-6.320 |
| 51 |
Nc1[nH+]cc2c3c1C(=O)NC1=C(c4cncc(C[N@H+]5CC[NH2+]C5)c4)N4c5ccccc5-c5c(CO)cccc5C[C@@H]4[C@@H](CC2)N13 |
-6.314 |
| 52 |
C[C@H](O)COC/C=C1\c2cccc3cccc(c23)C[C@@H]2[C@H]3CCc4cnc(N)c5c(=O)nc(n3c45)[C@@H](c3ccccc3O)N12 |
-6.312 |
| 53 |
C[NH2+]Cc1ccc(O)c(C2=[N+]3c4ccc(C(=O)[O-])cc4-c4ccc(OC)c(OC)c4C[C@H]3[C@H]3CCc4cnc(N)c5c4N3[C@H]2NC5=O)c1O |
-6.299 |
| 54 |
Nc1[nH+]cc2c3c1C(=O)N[C@@H]1C(c4c(O)ccc(CC5=CCNN5)c4O)=[N+]4c5ccc(C(=O)[O-])cc5-c5c(O)ccc(O)c5C[C@@H]4[C@H](CC2)N31 |
-6.292 |
| 55 |
C[NH2+]Cc1cc(F)cc2c1-c1cccc(C)c1N1C(C3=CN(C[C@@H]4CC[NH2+]C4)C(=O)C3)=C3NC(=O)c4c(N)[nH+]cc5c4N3[C@H](CC5)[C@@H]1C2 |
-6.273 |
| 56 |
Nc1ncc2c3c1c(=O)nc1n3[C@H](CC2)[C@H]2Cc3cccc4cc(O)cc(c34)/C(=C\COCC(O)O)N2[C@@H]1c1ccccc1O |
-6.245 |
| 57 |
C[C@H](O)COC/C=C1\c2cc(O)cc3cc(F)cc(c23)C[C@@H]2[C@H]3CCc4cnc(N)c5c(=O)nc(n3c45)[C@@H](c3ccc(O)cc3O)N12 |
-6.240 |
| 58 |
Nc1[nH+]cc2c3c1C(=O)NC1=C(c4cncc(CN5C=[NH+]CC5)c4)N4c5ccc(O)c6c5-c5c(cccc5C(=O)C6)C[C@@H]4[C@H](CC2)N13 |
-6.233 |
| 59 |
C=c1cc2n(c3c(C)ccc4c(C(=O)[O-])ccc1c43)[C@H](c1ccn(CCCO)c1)[C@@H]1NC(=O)c3c(N)[nH+]cc4c3N1[C@H]2CC4 |
-6.209 |
| 60 |
COc1cccc2c1C[C@@H]1[C@@H]3CCc4c[nH+]c(N)c5c4N3[C@H](NC5=O)C(c3c(O)ccc(C(N)=O)c3[O-])=[N+]1c1ccc(C(=O)[O-])cc1-2 |
-6.208 |
| 61 |
Nc1[nH+]cc2c3c1C(=O)N[C@@H]1C(c4c(O)ccc(CC5=CC(=O)C=C=N5)c4O)=[N+]4c5ccc(C(=O)[O-])cc5-c5c(O)ccc(O)c5C[C@@H]4[C@H](CC2)N31 |
-6.203 |
| 62 |
Nc1[nH+]cc2c3c1C(=O)N[C@@H]1C(c4c(O)ccc(/C=C5\C=C(O)CCN5O)c4O)=[N+]4c5ccc(C(=O)[O-])cc5-c5c(O)ccc(O)c5C[C@@H]4[C@@H](CC2)N31 |
-6.194 |
| 63 |
Nc1[nH+]cc2c3c1C(=O)N[C@@H]1C(c4c(O)ccc(CC5=CC(O)=CCN5O)c4O)=[N+]4c5ccc(C(=O)[O-])cc5-c5c(O)ccc(O)c5C[C@H]4[C@@H](CC2)N31 |
-6.192 |
| 64 |
Nc1[nH+]cc2c3c1C(=O)NC1=C4c5c(O)ccc(c5O)C[N@H+]5CC[C@H](Cc6cc7c(cc6C(=O)[O-])-c6c(O)cc8c(c6C[C@H]([C@H](CC2)N13)N47)OCCO8)C5 |
-6.191 |
| 65 |
Nc1[nH+]cc2c3c1C(=O)N[C@@H]1C(c4c(O)ccc(Cc5cc(O)cnn5)c4O)=[N+]4c5ccc(C(=O)[O-])cc5-c5c(O)ccc(O)c5C[C@@H]4[C@H](CC2)N31 |
-6.183 |
| 66 |
NC(=O)c1cc(F)cc2c1-c1ccccc1N1C(c3cncc(CN4CCC[NH2+]C4)c3)=C3NC(=O)c4c(N)[nH+]cc5c4N3[C@H](CC5)[C@@H]1C2 |
-6.164 |
| 67 |
CN1C=C(Cc2ccc(O)c(C3=[N+]4c5ccc(C(=O)[O-])cc5-c5ccc(F)c([O-])c5C[C@H]4[C@H]4CCc5c[nH+]c(N)c6c5N4[C@H]3NC6=O)c2O)N(O)C1 |
-6.164 |
| 68 |
COc1ccc(O)c2c1C[C@@H]1[C@@H]3CCc4c[nH+]c(N)c5c4N3[C@H](NC5=O)C(c3c(O)ccc(Cc4cn(C)nn4)c3O)=[N+]1c1ccc(C(=O)[O-])cc1-2 |
-6.140 |
Datasets
Models
