smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](NC(=O)[C@@H](CO)[N-]S(=O)(=O)CCc1ccccc1)C(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@H]1O ZINC000003920906 562929855 /nfs/dbraw/zinc/92/98/55/562929855.db2.gz KXIPWEMRKHDRAH-AMVTXUCVSA-N 0 3 484.579 -2.193 1 0 JAAFHN NC(=[NH2+])c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)[N-]S(=O)(=O)Cc2ccccc2)cc1 ZINC000003925363 562929978 /nfs/dbraw/zinc/92/99/78/562929978.db2.gz ZNOKJHWJKULOGM-ZWKOTPCHSA-N 0 3 477.543 -1.456 1 0 in-vitro JAAFHN C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O ZINC000013798359 562993510 /nfs/dbraw/zinc/99/35/10/562993510.db2.gz WAQIACRLBKOQJK-HNKCEKSGSA-N 0 3 475.546 -2.140 1 0 JAAFHN C[C@H](NC(=O)[C@@H](CO)[N-]S(=O)(=O)CCc1ccccc1)C(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@@H]1O ZINC000013913134 563004665 /nfs/dbraw/zinc/00/46/65/563004665.db2.gz KXIPWEMRKHDRAH-HWLIBYHHSA-N 0 3 484.579 -2.193 1 0 JAAFHN C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O ZINC000026486140 563028347 /nfs/dbraw/zinc/02/83/47/563028347.db2.gz VXQMBLUFKRQEEZ-ITWBUVANSA-N 0 3 477.587 -1.200 1 0 JAAFHN CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000026643420 563031671 /nfs/dbraw/zinc/03/16/71/563031671.db2.gz UCZOPECYBVNBFB-YTFOTSKYSA-N 0 3 458.560 -1.818 1 0 JAAFHN C[C@H](NC(=O)[C@@H](CO)[N-]S(=O)(=O)Cc1ccccc1)C(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@@H]1O ZINC000028089215 563055624 /nfs/dbraw/zinc/05/56/24/563055624.db2.gz JYLDIRMFPPDHNN-CTNYNGJSSA-N 0 3 470.552 -2.236 1 0 JAAFHN C[C@H](NC(=O)[C@@H](CO)[N-]S(=O)(=O)Cc1ccccc1)C(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@H]1O ZINC000028089222 563055592 /nfs/dbraw/zinc/05/55/92/563055592.db2.gz JYLDIRMFPPDHNN-FRQROOTJSA-N 0 3 470.552 -2.236 1 0 JAAFHN NC[C@H]1O[C@@H](O[C@@H](CNC(=O)c2ccccc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028227165 563058074 /nfs/dbraw/zinc/05/80/74/563058074.db2.gz FPFMWCDMQBVJRF-FBALAVMGSA-N 0 3 492.485 -2.594 1 0 JAAFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCS(N)(=O)=O ZINC000029049993 563092870 /nfs/dbraw/zinc/09/28/70/563092870.db2.gz LKVPHQNAIYDIKY-MRXNPFEDSA-N 0 3 496.594 -1.031 1 0 JAAFHN CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000029407586 563102999 /nfs/dbraw/zinc/10/29/99/563102999.db2.gz HWIXRLQIEQCFTE-RCBQFDQVSA-N 0 3 496.590 -2.278 1 0 JAAFHN O=CNc1cc([C@H](O)C[NH2+]CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1[O-] ZINC000040865945 563151002 /nfs/dbraw/zinc/15/10/02/563151002.db2.gz CFGOIPCVIXHOLU-SQDDPSDBSA-N 0 3 489.489 -1.553 1 0 JAAFHN O=CNc1cc([C@@H](O)C[NH2+]CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1[O-] ZINC000040865947 563150991 /nfs/dbraw/zinc/15/09/91/563150991.db2.gz CFGOIPCVIXHOLU-UQEZQTQMSA-N 0 3 489.489 -1.553 1 0 JAAFHN CCCS(=O)(=O)[N-][C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(N)=[NH2+])cc1)[C@@H](C)O ZINC000040973159 563161503 /nfs/dbraw/zinc/16/15/03/563161503.db2.gz NSMOXTOTOBJJAJ-ISTRZQFTSA-N 0 3 484.579 -1.584 1 0 JAAFHN CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000040974626 563161810 /nfs/dbraw/zinc/16/18/10/563161810.db2.gz GFOALWSWKRDOJR-YXWQFLTLSA-N 0 3 457.576 -1.160 1 0 JAAFHN NC(=[NH2+])NCCC[C@H](NC(=O)CC[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-] ZINC000045484904 563195413 /nfs/dbraw/zinc/19/54/13/563195413.db2.gz WXLGFHAXWQZHEZ-DCAQKATOSA-N 0 3 459.508 -3.241 1 0 JAAFHN NCc1cn(C[C@H]2O[C@@H](OC[C@H]3O[C@@H](Cn4ccc(=O)[nH]c4=O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)nn1 ZINC000049807616 563204240 /nfs/dbraw/zinc/20/42/40/563204240.db2.gz QFWBLYWHEMVKLJ-CFGOVTMJSA-N 0 3 470.439 -4.761 1 0 JAAFHN CN1CCN(CN2C(=O)[C@@H]3[C@H]4[C@@H]([C@@H]3C2=O)[C@H]2C=C[C@@H]4[C@H]3C(=O)N(CN4CCN(C)CC4)C(=O)[C@H]32)CC1 ZINC000058557190 563207358 /nfs/dbraw/zinc/20/73/58/563207358.db2.gz AHOKCVUTHKNVPX-QSWMWHTMSA-N 0 3 496.612 -1.340 1 0 JAAFHN