smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000017655291 553599320 /nfs/dbraw/zinc/59/93/20/553599320.db2.gz NTQVODZUQIATFS-WAUHAFJUSA-N 0 1 615.773 -1.677 10 0 KAAEMN NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000068014377 554538169 /nfs/dbraw/zinc/53/81/69/554538169.db2.gz PCHDRPGPBONCMT-QORCZRPOSA-N 0 1 651.725 -1.809 10 0 KAAEMN CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC(N)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000085540112 562753171 /nfs/dbraw/zinc/75/31/71/562753171.db2.gz DWLTUUXCVGVRAV-XWRHUKJGSA-N 0 1 824.934 -4.341 10 0 investigational KAAEMN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000085545339 553683379 /nfs/dbraw/zinc/68/33/79/553683379.db2.gz UCBRMNXTPDDSKN-CQJMVLFOSA-N 0 1 729.861 -1.708 10 0 KAAEMN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)OC ZINC000095546518 562758527 /nfs/dbraw/zinc/75/85/27/562758527.db2.gz OZXURBBJHFLDSZ-VLDKAQFRSA-N 0 1 761.918 -1.369 10 0 KAAEMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095857547 553714125 /nfs/dbraw/zinc/71/41/25/553714125.db2.gz ILBHHEXPXBRSKB-XUJYPJAKSA-N 0 1 711.821 -1.415 10 0 KAAEMN CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(CC(C)(C)C)C3)[C@H](O)[C@@H]1O ZINC000097976360 553968958 /nfs/dbraw/zinc/96/89/58/553968958.db2.gz FEDAIXUKKMRIQL-QMFSJDNRSA-N 0 1 509.604 -2.340 10 0 KAAEMN CS(=O)(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(CC1CC1)C3)[C@H](O)[C@@H]2O ZINC000097976561 553971117 /nfs/dbraw/zinc/97/11/17/553971117.db2.gz GTLRLHIAWFLPLW-QMFSJDNRSA-N 0 1 516.617 -2.663 10 0 KAAEMN COCC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(CC1CC1)C3)[C@H](O)[C@@H]2O ZINC000097976629 553971774 /nfs/dbraw/zinc/97/17/74/553971774.db2.gz WKUKLRHDNJAGIR-ZWJIQWELSA-N 0 1 510.588 -2.449 10 0 KAAEMN NC(=[NH2+])NCCC[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000100138385 554227268 /nfs/dbraw/zinc/22/72/68/554227268.db2.gz KMMIMOQMKSAUEP-MLCQCVOFSA-N 0 1 628.687 -2.585 10 0 KAAEMN COCC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(C(C)C)C3)[C@H](O)[C@@H]1O ZINC000108317207 571423189 /nfs/dbraw/zinc/42/31/89/571423189.db2.gz PCXBCROCRVSRKT-OCWMMRLVSA-N 0 1 511.576 -3.351 10 0 KAAEMN CC(C)[C@H](NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000164326134 571545796 /nfs/dbraw/zinc/54/57/96/571545796.db2.gz PSWFFKRAVBDQEG-LKZRYDKBSA-N 0 1 679.776 -2.191 10 0 KAAEMN CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@@H+](Cc2ccc(C(=O)[O-])cc2)C3)[C@H](O)[C@@H]1O ZINC000225433160 571800364 /nfs/dbraw/zinc/80/03/64/571800364.db2.gz HZEAHZNWWOEWRI-QEHADNFDSA-N 0 1 629.711 -1.071 10 0 KAAEMN CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@H+](Cc2ccc(C(=O)[O-])cc2)C3)[C@H](O)[C@@H]1O ZINC000225433160 571800362 /nfs/dbraw/zinc/80/03/62/571800362.db2.gz HZEAHZNWWOEWRI-QEHADNFDSA-N 0 1 629.711 -1.071 10 0 KAAEMN