smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)CCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000004097559 560194745 /nfs/dbraw/zinc/19/47/45/560194745.db2.gz OFKKQTQFWWIRBD-IIPHORNXSA-N -1 0 439.486 -2.523 1 30 in-vitro IAEFRM COc1cccc(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000004097569 562941727 /nfs/dbraw/zinc/94/17/27/562941727.db2.gz RYDIUEJGEAUJAI-OOMJLXHVSA-N -1 0 439.464 -1.096 1 30 in-vitro IAEFRM C[S@](=O)/C=C/CC/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000004097577 560194748 /nfs/dbraw/zinc/19/47/48/560194748.db2.gz ZFLXCZJBYSPSKU-QNUASISWSA-N -1 0 435.498 -1.675 1 30 in-vitro IAEFRM C[S@@](=O)/C=C/CC/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000004641390 560198810 /nfs/dbraw/zinc/19/88/10/560198810.db2.gz ZFLXCZJBYSPSKU-OKGGYFAUSA-N -1 0 435.498 -1.675 1 30 in-vitro IAEFRM O=C1[N-]C(=O)/C(=C/c2ccc(S(=O)(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc2)N1 ZINC000005822990 562944928 /nfs/dbraw/zinc/94/49/28/562944928.db2.gz YYAPHQMVCCYYTJ-OCZZOKEYSA-N -1 0 444.422 -3.433 1 30 IAEFRM O=C(C=Cc1ccc(O)cc1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C(=O)C=C1[O-] ZINC000008221220 291303749 /nfs/dbraw/zinc/30/37/49/291303749.db2.gz SBAFZBVZGFUKPK-MVAXXSNXSA-N -1 0 448.380 -1.361 1 30 biogenic,in-vitro IAEFRM CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)[O-] ZINC000013445496 562986943 /nfs/dbraw/zinc/98/69/43/562986943.db2.gz LTPPJOOHOLYSEP-MJFSBKNWSA-N -1 0 426.470 -1.197 1 30 IAEFRM Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O ZINC000013542770 562992755 /nfs/dbraw/zinc/99/27/55/562992755.db2.gz HQXFJGONGJPTLZ-YTMOPEAISA-N -1 0 433.403 -3.435 1 30 in-vivo IAEFRM CS(=O)(=O)CCC/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000013549482 291302554 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CO/N=C(\C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)[O-])N2C1=O)c1csc(N)n1 ZINC000026966021 563038348 /nfs/dbraw/zinc/03/83/48/563038348.db2.gz CGUNYCVXHNPSJD-XMZTWTLDSA-N -1 0 444.451 -2.026 1 30 IAEFRM CO/N=C(\C(=O)N[C@@H]1CN2CC(S(C)(=O)=O)=C(C(=O)[O-])N2C1=O)c1csc(N)n1 ZINC000026973317 563038430 /nfs/dbraw/zinc/03/84/30/563038430.db2.gz CGUNYCVXHNPSJD-LYSYRLPNSA-N -1 0 444.451 -2.026 1 30 IAEFRM CO/N=C(\C(=O)N[C@@H]1CN2CCC(C(=O)OC)=C(C(=O)[O-])N2C1=O)c1csc(N)n1 ZINC000026975169 563038431 /nfs/dbraw/zinc/03/84/31/563038431.db2.gz GNRFCLSJTPFNKO-PYCJSRDOSA-N -1 0 438.422 -1.465 1 30 IAEFRM CO/N=C(\C(=O)N[C@H]1CN2CCC(C(=O)OC)=C(C(=O)[O-])N2C1=O)c1csc(N)n1 ZINC000026975176 563038402 /nfs/dbraw/zinc/03/84/02/563038402.db2.gz GNRFCLSJTPFNKO-LDFSORODSA-N -1 0 438.422 -1.465 1 30 IAEFRM C=CCn1c2c(nc(N)[nH]c2=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@@](C)(CCC(=O)[O-])O[C@H]32)c1=O ZINC000027180749 563040092 /nfs/dbraw/zinc/04/00/92/563040092.db2.gz CGQLSGVUMBJUAT-PPWQNNAFSA-N -1 0 437.409 -1.091 1 30 IAEFRM C=CCn1c2c(nc(N)[nH]c2=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@](C)(CCC(=O)[O-])O[C@H]32)c1=O ZINC000027180754 563040099 /nfs/dbraw/zinc/04/00/99/563040099.db2.gz CGQLSGVUMBJUAT-FPHVUNAPSA-N -1 0 437.409 -1.091 1 30 IAEFRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/N)c3csc(N)n3)[C@H]2SC1 ZINC000027860964 563047480 /nfs/dbraw/zinc/04/74/80/563047480.db2.gz XONHYZUTKPYEFP-ZKVSINDASA-N -1 0 440.463 -1.310 1 30 IAEFRM CO/N=C(\C(=O)N[C@H]1CN2CC(COC(C)=O)=C(C(=O)[O-])N2C1=O)c1csc(N)n1 ZINC000029225933 563076910 /nfs/dbraw/zinc/07/69/10/563076910.db2.gz KRNDVNFBDABXQN-SIPLXZFMSA-N -1 0 438.422 -1.465 1 30 IAEFRM CO/N=C(\C(=O)N[C@H]1CN2CC(C(=O)CF)=C(C(=O)[O-])N2C1=O)c1csc(N)n1 ZINC000029226598 563076936 /nfs/dbraw/zinc/07/69/36/563076936.db2.gz XXFCNHFNJNXSJJ-JXPWAMJDSA-N -1 0 426.386 -1.489 1 30 IAEFRM CO/N=C(\C(=O)N[C@H]1CN2CC(NC(=O)OC)=C(C(=O)[O-])N2C1=O)c1csc(N)n1 ZINC000029229604 563076939 /nfs/dbraw/zinc/07/69/39/563076939.db2.gz MHWGFVJEQCGLMH-GHYNNALFSA-N -1 0 439.410 -1.714 1 30 IAEFRM O=S(=O)([O-])O/N=C(\Cc1ccc(O)cc1)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000031166156 291304020 /nfs/dbraw/zinc/30/40/20/291304020.db2.gz WWBNBPSEKLOHJU-QPQZIUDZSA-N -1 0 425.437 -1.399 1 30 biogenic,in-vitro IAEFRM CCC[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000033821447 563084790 /nfs/dbraw/zinc/08/47/90/563084790.db2.gz QTXQDMIBEAXONV-JVEUSOJLSA-N -1 0 445.458 -1.627 1 30 IAEFRM C[S@@](=O)CC[C@@H](C(=O)NOS(=O)(=O)[O-])[C@@]1(S)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000033986624 563085214 /nfs/dbraw/zinc/08/52/14/563085214.db2.gz NIFFFZNYOHGRNJ-VWGPXTIESA-N -1 0 439.486 -2.838 1 30 IAEFRM C[S@](=O)CC[C@@H](C(=O)NOS(=O)(=O)[O-])[C@@]1(S)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000033986625 563085199 /nfs/dbraw/zinc/08/51/99/563085199.db2.gz NIFFFZNYOHGRNJ-KWZTZSHLSA-N -1 0 439.486 -2.838 1 30 IAEFRM C[S@@](=O)CC[C@H](C(=O)NOS(=O)(=O)[O-])[C@@]1(S)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000033986626 563085251 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C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1O ZINC000095596326 563191528 /nfs/dbraw/zinc/19/15/28/563191528.db2.gz UPVAPSGKXAAHBG-QAOCGQBZSA-N -1 0 447.430 -3.046 1 30 IAEFRM C=C[C@](C)(CC[C@@H](O)C(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1O ZINC000095910635 291299494 /nfs/dbraw/zinc/29/94/94/291299494.db2.gz YPNYFVWRQFOYHC-SQDLRVPESA-N -1 0 430.472 -1.513 1 30 biogenic,in-vitro IAEFRM C[S@](=O)CCCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000263636533 525380974 /nfs/dbraw/zinc/38/09/74/525380974.db2.gz GMMLNKINDDUDCF-GMZPITTESA-N -1 0 437.514 -1.799 1 30 IAEFRM C[S@](=O)CCCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000263636534 525381529 /nfs/dbraw/zinc/38/15/29/525381529.db2.gz GMMLNKINDDUDCF-JQDJKBNHSA-N -1 0 437.514 -1.799 1 30 IAEFRM N#Cc1ccccc1S(=O)(=O)[N-]C(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000095603755 563193543 /nfs/dbraw/zinc/19/35/43/563193543.db2.gz KWAUVPHXQGFFJY-PFHKOEEOSA-N -1 0 445.417 -1.596 3 30 IAEFRM