smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCNS(=O)(=O)c1ccc(NC[C@@](C)(O)C[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000433387045 1071585167 /nfs/dbraw/zinc/58/51/67/1071585167.db2.gz PYUYWUFAFJTBMW-GOSISDBHSA-N 2 2 445.542 -0.070 20 5 IBBDLP C[NH+](C)CCNS(=O)(=O)c1ccc(NC[C@](C)(O)C[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000433387046 1071585244 /nfs/dbraw/zinc/58/52/44/1071585244.db2.gz PYUYWUFAFJTBMW-SFHVURJKSA-N 2 2 445.542 -0.070 20 5 IBBDLP CN(C[C@H](O)C[NH+]1CCOCC1)c1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-] ZINC000433779402 1071626335 /nfs/dbraw/zinc/62/63/35/1071626335.db2.gz JWCQBPUKPCNPBN-HNNXBMFYSA-N 2 2 445.542 -0.436 20 5 IBBDLP CN(C[C@@H](O)C[NH+]1CCOCC1)c1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-] ZINC000433779403 1071626323 /nfs/dbraw/zinc/62/63/23/1071626323.db2.gz JWCQBPUKPCNPBN-OAHLLOKOSA-N 2 2 445.542 -0.436 20 5 IBBDLP C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(C(=O)C[NH+](C)C)CC2)c([N+](=O)[O-])c1 ZINC000506837411 1072143242 /nfs/dbraw/zinc/14/32/42/1072143242.db2.gz GCGIAHRSZIQSGZ-UHFFFAOYSA-N 2 2 442.542 -0.355 20 5 IBBDLP CN(C(=O)Cn1cc([N+](=O)[O-])ccc1=O)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000518499638 1072065077 /nfs/dbraw/zinc/06/50/77/1072065077.db2.gz VIFODJLNRHJRGF-UHFFFAOYSA-N 2 2 434.497 -0.547 20 5 IBBDLP O=C(CN1CC[NH+](CCO)CC1)Nc1cc(N2CC[NH+](CCO)CC2)ccc1[N+](=O)[O-] ZINC000532913149 1072909327 /nfs/dbraw/zinc/90/93/27/1072909327.db2.gz UOCDDTQXJBXUJA-UHFFFAOYSA-N 2 2 436.513 -0.743 20 5 IBBDLP C[NH+]1CCC([N@H+]2CC[C@H](NC(=O)C(=O)N3CCN(c4ccc([N+](=O)[O-])nc4)CC3)C2)CC1 ZINC000588236877 1072175095 /nfs/dbraw/zinc/17/50/95/1072175095.db2.gz VMIKXPSYLISDJX-INIZCTEOSA-N 2 2 445.524 -0.077 20 5 IBBDLP C[NH+]1CCC([N@@H+]2CC[C@H](NC(=O)C(=O)N3CCN(c4ccc([N+](=O)[O-])nc4)CC3)C2)CC1 ZINC000588236877 1072175088 /nfs/dbraw/zinc/17/50/88/1072175088.db2.gz VMIKXPSYLISDJX-INIZCTEOSA-N 2 2 445.524 -0.077 20 5 IBBDLP C[NH+]1CCC([N@H+]2CC[C@@H](NC(=O)C(=O)N3CCN(c4ccc([N+](=O)[O-])nc4)CC3)C2)CC1 ZINC000588236878 1072174942 /nfs/dbraw/zinc/17/49/42/1072174942.db2.gz VMIKXPSYLISDJX-MRXNPFEDSA-N 2 2 445.524 -0.077 20 5 IBBDLP C[NH+]1CCC([N@@H+]2CC[C@@H](NC(=O)C(=O)N3CCN(c4ccc([N+](=O)[O-])nc4)CC3)C2)CC1 ZINC000588236878 1072174935 /nfs/dbraw/zinc/17/49/35/1072174935.db2.gz VMIKXPSYLISDJX-MRXNPFEDSA-N 2 2 445.524 -0.077 20 5 IBBDLP C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC[N@@H+](CC(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000757838298 1072938058 /nfs/dbraw/zinc/93/80/58/1072938058.db2.gz MTDABLQMBOEQJS-UHFFFAOYSA-N 2 2 428.515 -0.568 20 5 IBBDLP C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC[N@H+](CC(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000757838298 1072938048 /nfs/dbraw/zinc/93/80/48/1072938048.db2.gz MTDABLQMBOEQJS-UHFFFAOYSA-N 2 2 428.515 -0.568 20 5 IBBDLP C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCC[N@@H+](CC(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000757839437 1072937920 /nfs/dbraw/zinc/93/79/20/1072937920.db2.gz NJLFUZXOIWSCOW-UHFFFAOYSA-N 2 2 442.542 -0.178 20 5 IBBDLP C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCC[N@H+](CC(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000757839437 1072937913 /nfs/dbraw/zinc/93/79/13/1072937913.db2.gz NJLFUZXOIWSCOW-UHFFFAOYSA-N 2 2 442.542 -0.178 20 5 IBBDLP C[NH+](C)C=Cc1cc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)ncc1[N+](=O)[O-] ZINC001160092308 1073245629 /nfs/dbraw/zinc/24/56/29/1073245629.db2.gz BGNIVCAMYCHQAX-FWBZORHFSA-N 2 2 433.425 -0.766 20 5 IBBDLP COCCN1CC[N@@H+](C)C2(CCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])CC2)C1=O ZINC001164635399 719269767 /nfs/dbraw/zinc/26/97/67/719269767.db2.gz QIKXWUJBGPOBNF-UHFFFAOYSA-N 2 2 448.528 -0.446 20 5 IBBDLP COCCN1CC[N@H+](C)C2(CCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])CC2)C1=O ZINC001164635399 719269764 /nfs/dbraw/zinc/26/97/64/719269764.db2.gz QIKXWUJBGPOBNF-UHFFFAOYSA-N 2 2 448.528 -0.446 20 5 IBBDLP Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CC2 ZINC001164710698 720049074 /nfs/dbraw/zinc/04/90/74/720049074.db2.gz GCLRXSPUPQTZPX-UHFFFAOYSA-N 2 2 441.496 -0.245 20 5 IBBDLP CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C2)C1 ZINC001164718930 720223832 /nfs/dbraw/zinc/22/38/32/720223832.db2.gz PDWIABJBBPBLPC-FQEVSTJZSA-N 2 2 448.528 -0.541 20 5 IBBDLP CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C2)C1 ZINC001164718930 720223830 /nfs/dbraw/zinc/22/38/30/720223830.db2.gz PDWIABJBBPBLPC-FQEVSTJZSA-N 2 2 448.528 -0.541 20 5 IBBDLP CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C2)C1 ZINC001164718931 720222698 /nfs/dbraw/zinc/22/26/98/720222698.db2.gz PDWIABJBBPBLPC-HXUWFJFHSA-N 2 2 448.528 -0.541 20 5 IBBDLP CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C2)C1 ZINC001164718931 720222687 /nfs/dbraw/zinc/22/26/87/720222687.db2.gz PDWIABJBBPBLPC-HXUWFJFHSA-N 2 2 448.528 -0.541 20 5 IBBDLP C[N@H+]1CCc2c(Nc3ccn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4[NH3+])c(=O)n3)ccc([N+](=O)[O-])c2C1 ZINC001171266356 1074089491 /nfs/dbraw/zinc/08/94/91/1074089491.db2.gz GGDOJFHSXWOCJE-VDHUWJSZSA-N 2 2 432.437 -0.539 20 5 IBBDLP C[N@@H+]1CCc2c(Nc3ccn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4[NH3+])c(=O)n3)ccc([N+](=O)[O-])c2C1 ZINC001171266356 1074089481 /nfs/dbraw/zinc/08/94/81/1074089481.db2.gz GGDOJFHSXWOCJE-VDHUWJSZSA-N 2 2 432.437 -0.539 20 5 IBBDLP CN(C(=O)Cn1ccc(=O)c([N+](=O)[O-])c1)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC001324268037 1074266415 /nfs/dbraw/zinc/26/64/15/1074266415.db2.gz UXRRDWNRNXERHS-UHFFFAOYSA-N 2 2 434.497 -0.547 20 5 IBBDLP