smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)C[C@@H](O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000040914979 183147844 /nfs/dbraw/zinc/14/78/44/183147844.db2.gz ZMADLDWMNJGXMZ-OAHLLOKOSA-N 1 0 324.424 2.857 1 5 DFBFRO O=[N+]([O-])c1ccc(N2CC[N+]3(CCc4ccccc43)CC2)cc1 ZINC000066079392 134829732 /nfs/dbraw/zinc/82/97/32/134829732.db2.gz UPVPHXLRSHPJHP-UHFFFAOYSA-N 1 0 310.377 2.978 1 5 DFBFRO O=c1c2ccccc2n(C[C@@H](O)C[NH+]2CCCC2)c2ccccc12 ZINC000040860790 183144061 /nfs/dbraw/zinc/14/40/61/183144061.db2.gz HXGWKODKXUIEJW-HNNXBMFYSA-N 1 0 322.408 2.611 1 5 DFBFRO C[N+]12CCCC[C@H]1[C@@H](CN1C(=O)c3ccccc3C1=O)CCC2 ZINC000016040046 280178154 /nfs/dbraw/zinc/17/81/54/280178154.db2.gz UMWVQFMDELFMHV-CFNJBXRESA-N 1 0 313.421 2.692 1 5 DFBFRO CCN1CC[NH+]=c2c3cc(OC)ccc3n3cnc4ccc1c2c43 ZINC000005499548 181250092 /nfs/dbraw/zinc/25/00/92/181250092.db2.gz RRXXWKSYGYUDSY-UHFFFAOYSA-N 1 0 318.380 2.828 1 5 DFBFRO CC/C=C\C/C=C\CC[C@@H](O)CNC(=O)CCC[N+](C)(C)C ZINC000049066437 183709874 /nfs/dbraw/zinc/70/98/74/183709874.db2.gz QYFDYRHORFAECH-SVCKQPKZSA-O 1 0 311.490 2.643 1 5 DFBFRO CC(C)(C[NH3+])CNc1nc2cc[nH]c(=O)c2c2cc(F)ccc21 ZINC000064549587 184299780 /nfs/dbraw/zinc/29/97/80/184299780.db2.gz IPJLUAGVDVCCQR-UHFFFAOYSA-N 1 0 314.364 2.612 1 5 DFBFRO C[N+]1(C)CCN(C(=O)[C@@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000095557471 185379730 /nfs/dbraw/zinc/37/97/30/185379730.db2.gz WTXRNRHQLRPDQO-FQEVSTJZSA-N 1 0 323.460 2.932 1 5 DFBFRO O=C1[O+]=NN(c2ccccc2)C1Sc1ccc([N+](=O)[O-])cc1 ZINC000022866693 182338242 /nfs/dbraw/zinc/33/82/42/182338242.db2.gz AFIRQKTUBIJFJS-UHFFFAOYSA-O 1 0 316.318 2.716 2 5 DFBFRO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)c1ccc([N+](=O)[O-])cc1 ZINC000035090976 182752024 /nfs/dbraw/zinc/75/20/24/182752024.db2.gz MSIUBFPTARGZLH-GOEBONIOSA-N 1 0 317.389 2.589 1 5 DFBFRO Cn1c2ccccc2c2cc(C(=O)NCC[NH3+])c3ncccc3c21 ZINC000096921192 185391796 /nfs/dbraw/zinc/39/17/96/185391796.db2.gz JEMWJWOPYGOBAD-UHFFFAOYSA-N 1 0 318.380 2.568 1 5 DFBFRO O=c1c2ccc(Cl)cc2oc2ccc(C[NH2+]CCO)cc12 ZINC000040875817 183145574 /nfs/dbraw/zinc/14/55/74/183145574.db2.gz SFYKTKBAVAFDOD-UHFFFAOYSA-N 1 0 303.745 2.682 1 5 DFBFRO C[C@@H]1C[N+]2(CCN(CCCc3ccccc3)CC2)C[C@@H](C)O1 ZINC000028961843 182547255 /nfs/dbraw/zinc/54/72/55/182547255.db2.gz NIOUOTFEHJOUQM-QZTJIDSGSA-N 1 0 303.470 2.559 1 5 DFBFRO O=[N+]([O-])c1cccc(N2CC[N+]3(CCc4ccccc43)CC2)c1 ZINC000066099184 134829618 /nfs/dbraw/zinc/82/96/18/134829618.db2.gz DGFRBVVTNGPLAN-UHFFFAOYSA-N 1 0 310.377 2.978 1 5 DFBFRO Cn1cc(C2=NC[C@]3(C[N+]4(C)CCC3CC4)O2)c2ccccc21 ZINC000013451675 181851190 /nfs/dbraw/zinc/85/11/90/181851190.db2.gz RCQATEJQXPANAB-CKJNBZMOSA-N 1 0 310.421 2.564 1 5 DFBFRO C[C@H]1C[N+]2(CCN(C/C=C/c3ccccc3)CC2)C[C@H](C)O1 ZINC000028961874 182547240 /nfs/dbraw/zinc/54/72/40/182547240.db2.gz OPQOKDIEPTVMLW-TYKASLFTSA-N 1 0 301.454 2.639 1 5 DFBFRO C[N@H+]1C[C@H]2CN(c3ccc(-c4cccc([N+](=O)[O-])c4)nc3)C[C@H]2C1 ZINC000040973813 183153702 /nfs/dbraw/zinc/15/37/02/183153702.db2.gz VTXUYRIXSBWHGX-GASCZTMLSA-N 1 0 324.384 2.655 1 5 DFBFRO CC(=O)Nc1ccc2cc3ccc(NC(=O)CC[NH3+])cc3nc2c1 ZINC000071388868 190965026 /nfs/dbraw/zinc/96/50/26/190965026.db2.gz MWABSXMSONGHFL-UHFFFAOYSA-N 1 0 322.368 2.634 1 5 DFBFRO CC(CO)(CO)[NH2+]Cc1ccc2c3c4c(cccc4ccc31)C2 ZINC000005761715 181281343 /nfs/dbraw/zinc/28/13/43/181281343.db2.gz KVWFUWWEHUZGKJ-UHFFFAOYSA-N 1 0 307.393 2.730 1 5 DFBFRO CCC[NH2+][C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21 ZINC000073140461 191282574 /nfs/dbraw/zinc/28/25/74/191282574.db2.gz OSMKOXYALPBEOJ-GJZGRUSLSA-N 1 0 307.394 2.838 1 5 DFBFRO O=[N+]([O-])c1ccc(NCCCC[NH+]2CCCCC2)c2nonc21 ZINC000036188005 182808916 /nfs/dbraw/zinc/80/89/16/182808916.db2.gz XNVSEWRSQWHYRZ-UHFFFAOYSA-N 1 0 319.365 2.809 1 5 DFBFRO CC(CO)(CO)[NH2+]Cc1c2c3c(cccc3c3ccccc31)CC2 ZINC000003791639 181045937 /nfs/dbraw/zinc/04/59/37/181045937.db2.gz LOUZLGIOPQXIPS-UHFFFAOYSA-N 1 0 321.420 2.925 1 5 DFBFRO O=c1c2ccccc2n(C[C@H](O)C[NH+]2CCCC2)c2ccccc12 ZINC000040860788 183143723 /nfs/dbraw/zinc/14/37/23/183143723.db2.gz HXGWKODKXUIEJW-OAHLLOKOSA-N 1 0 322.408 2.611 1 5 DFBFRO C[NH+](C)C1CCN(c2ccc3[nH]c(=O)c4ccccc4c3n2)CC1 ZINC000026842811 581099401 /nfs/dbraw/zinc/09/94/01/581099401.db2.gz IYWKYYMYMZIKGL-UHFFFAOYSA-N 1 0 322.412 2.607 1 5 DFBFRO [NH3+]CCCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000095564880 185380159 /nfs/dbraw/zinc/38/01/59/185380159.db2.gz ZVJCQPFYMIMSPV-UHFFFAOYSA-N 1 0 322.243 2.673 1 5 DFBFRO Cc1ccc(C(=O)NCC[NH+](C)C)c2nc3ccccc3cc12 ZINC000005808493 181285625 /nfs/dbraw/zinc/28/56/25/181285625.db2.gz VBSZRVVFTRYDCU-UHFFFAOYSA-N 1 0 307.397 2.988 1 5 DFBFRO O=[N+]([O-])c1ccc(-[n+]2ccc(-c3ccncc3)cc2)c([N+](=O)[O-])c1 ZINC000033823004 285104137 /nfs/dbraw/zinc/10/41/37/285104137.db2.gz RNOKYNGVDVLCAZ-UHFFFAOYSA-N 1 0 323.288 2.842 2 5 DFBFRO C[N+]1(C)CCN(C(=O)[C@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000095557472 185379829 /nfs/dbraw/zinc/37/98/29/185379829.db2.gz WTXRNRHQLRPDQO-HXUWFJFHSA-N 1 0 323.460 2.932 1 5 DFBFRO CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1[N+](=O)[O-] ZINC000073164570 191286840 /nfs/dbraw/zinc/28/68/40/191286840.db2.gz XAXMKMICPYHVNA-UHFFFAOYSA-N 1 0 309.366 2.525 1 5 DFBFRO C[C@@H]1C[N+]2(CCN(C/C=C/c3ccccc3)CC2)C[C@H](C)O1 ZINC000028961867 182547021 /nfs/dbraw/zinc/54/70/21/182547021.db2.gz OPQOKDIEPTVMLW-ULJNDFNZSA-N 1 0 301.454 2.639 1 5 DFBFRO CC[C@]1(c2cccc([N+](=O)[O-])c2)OC[C@H]([C@@H]2CCCC[NH2+]2)O1 ZINC000013453462 181851413 /nfs/dbraw/zinc/85/14/13/181851413.db2.gz NVVWFBWMZLNBAK-XHSDSOJGSA-N 1 0 306.362 2.715 1 5 DFBFRO O=c1[nH]c2ncc(C3=[NH+]CCN3)cc2c2c3ccccc3sc21 ZINC000040979868 183154468 /nfs/dbraw/zinc/15/44/68/183154468.db2.gz YHTZGPYKJVBIHM-UHFFFAOYSA-N 1 0 320.377 2.641 1 5 DFBFRO Cc1nn(C)c(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1[N+]#N ZINC000095573553 185380411 /nfs/dbraw/zinc/38/04/11/185380411.db2.gz SCXZBKYMFAXEEK-UHFFFAOYSA-O 1 0 302.274 2.765 1 5 DFBFRO CN(C(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CCCC[C@@H]1[NH+](C)C ZINC000027625195 182482637 /nfs/dbraw/zinc/48/26/37/182482637.db2.gz WSTHWQXSLJDJMX-GJZGRUSLSA-N 1 0 305.378 2.540 1 5 DFBFRO CCC(=O)N(c1ccc([N+](=O)[O-])cc1)[C@@H]1CCC[C@@H]1[NH+](C)C ZINC000028234108 182514835 /nfs/dbraw/zinc/51/48/35/182514835.db2.gz MLCHLSURSJWBKC-LSDHHAIUSA-N 1 0 305.378 2.821 1 5 DFBFRO CCC[NH+](CCC)CCNC(=O)c1cc([N+](=O)[O-])c(C)s1 ZINC000026249757 182434615 /nfs/dbraw/zinc/43/46/15/182434615.db2.gz PZWIXGKIPPAKJG-UHFFFAOYSA-N 1 0 313.423 2.817 1 5 DFBFRO CC[NH+](CC)C[C@H](O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000040914978 183148418 /nfs/dbraw/zinc/14/84/18/183148418.db2.gz ZMADLDWMNJGXMZ-HNNXBMFYSA-N 1 0 324.424 2.857 1 5 DFBFRO C[N+]12CCCC[C@@H]1[C@@H](CN1C(=O)c3ccccc3C1=O)CCC2 ZINC000016040045 280178085 /nfs/dbraw/zinc/17/80/85/280178085.db2.gz UMWVQFMDELFMHV-ULUSDLDDSA-N 1 0 313.421 2.692 1 5 DFBFRO