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)[C@]1(c2cc(Br)c(-c3ccc4ccccc4c3)[n-]c2=O)OC(=O)[N-]C1=O ZINC000071342004 563162644 /nfs/dbraw/zinc/16/26/44/563162644.db2.gz IOLVIEWBSVMMFT-OAQYLSRUSA-N -2 3 441.281 4.075 1 0 IIAFHL Cc1nn(-c2ccccc2)c(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c1C(=O)[O-] ZINC000013760991 563005040 /nfs/dbraw/zinc/00/50/40/563005040.db2.gz HNMCTYCUHNZIAQ-UHFFFAOYSA-N -2 3 436.475 4.317 1 0 IIAFHL Cc1nn(-c2ccccc2)c(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c1C(=O)[O-] ZINC000013760991 563005042 /nfs/dbraw/zinc/00/50/42/563005042.db2.gz HNMCTYCUHNZIAQ-UHFFFAOYSA-N -2 3 436.475 4.317 1 0 IIAFHL CN(C)C(=O)c1cccc(Nc2nsnc2[N-][C@@H](c2ccccc2)C(F)(F)F)c1[O-] ZINC000040393458 563100208 /nfs/dbraw/zinc/10/02/08/563100208.db2.gz NCGKJISZBYAIJV-HNNXBMFYSA-N -2 3 437.447 4.405 1 0 IIAFHL O=P([O-])([O-])C(/C(=C/c1ccccc1Cl)c1nc2ccccc2s1)P(=O)([O-])[O-] ZINC000040429382 563103157 /nfs/dbraw/zinc/10/31/57/563103157.db2.gz KABLLCZZSYRVES-PKNBQFBNSA-N -4 3 445.757 4.172 1 0 IIAFHL O=C([O-])c1ccc2c(c1)[C@@H](SCCNC(=O)c1ccccc1[O-])c1ccccc1CO2 ZINC000013726997 563001411 /nfs/dbraw/zinc/00/14/11/563001411.db2.gz RQWKDIZMDQZESJ-QFIPXVFZSA-N -2 3 435.501 4.235 1 0 IIAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nc(OC)ccc1C(=O)[O-] ZINC000013832843 563011576 /nfs/dbraw/zinc/01/15/76/563011576.db2.gz ZFKAXJQIZJUGDS-UHFFFAOYSA-N -2 3 444.495 4.052 1 0 IIAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nc(OC)ccc1C(=O)[O-] ZINC000013832843 563011577 /nfs/dbraw/zinc/01/15/77/563011577.db2.gz ZFKAXJQIZJUGDS-UHFFFAOYSA-N -2 3 444.495 4.052 1 0 IIAFHL CC(C)(C)c1ccc(Oc2cccc(CCC[C@@H](P(=O)([O-])[O-])S(=O)(=O)[O-])c2)cc1 ZINC000040405974 563101266 /nfs/dbraw/zinc/10/12/66/563101266.db2.gz VWAIVAJKCICCON-IBGZPJMESA-N -3 3 442.470 4.491 1 0 IIAFHL CC(C)(O)CCc1c([O-])c2c(O)c(-c3ccc4c(c3[O-])C=CC(C)(C)O4)coc-2cc1=O ZINC000014558338 571711670 /nfs/dbraw/zinc/71/16/70/571711670.db2.gz SBSQRDFJISUOGV-UHFFFAOYSA-N -2 3 438.476 4.465 1 0 endogenous,in-man IIAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(C2=C(c3nnn[n-]3)CCC2)cc1 ZINC000013725532 563001288 /nfs/dbraw/zinc/00/12/88/563001288.db2.gz UBKAMOLGEHJARN-UHFFFAOYSA-N -2 3 426.908 4.233 1 0 IIAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(C2=C(c3nn[n-]n3)CCC2)cc1 ZINC000013725532 563001289 /nfs/dbraw/zinc/00/12/89/563001289.db2.gz UBKAMOLGEHJARN-UHFFFAOYSA-N -2 3 426.908 4.233 1 0 IIAFHL CCCCc1ccc(-c2ccc(CCC[C@@H](P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1 ZINC000013746376 563003869 /nfs/dbraw/zinc/00/38/69/563003869.db2.gz OREYYBVIEVJHEQ-FQEVSTJZSA-N -3 3 426.471 4.411 1 0 IIAFHL CCCC(=O)c1c(O)cc(O)c(Cc2c([O-])c(C(=O)CCC)c(O)c(C)c2OC)c1[O-] ZINC000085529878 291381083 /nfs/dbraw/zinc/38/10/83/291381083.db2.gz SBSCIPJWZBYIED-UHFFFAOYSA-N -2 3 432.469 4.088 1 0 biogenic,in-vitro IIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1scnc1C(=O)[O-] ZINC000001537669 562922531 /nfs/dbraw/zinc/92/25/31/562922531.db2.gz KKXPMQKTRAQGAW-UHFFFAOYSA-N -2 3 434.525 4.495 1 0 IIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1scnc1C(=O)[O-] ZINC000001537669 562922533 /nfs/dbraw/zinc/92/25/33/562922533.db2.gz KKXPMQKTRAQGAW-UHFFFAOYSA-N -2 3 434.525 4.495 1 0 IIAFHL CCCCc1ccc(-c2ccc(CCC[C@H](P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1 ZINC000013746378 563003907 /nfs/dbraw/zinc/00/39/07/563003907.db2.gz OREYYBVIEVJHEQ-HXUWFJFHSA-N -3 3 426.471 4.411 1 0 IIAFHL CCCCc1nn(CC)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013833917 563011917 /nfs/dbraw/zinc/01/19/17/563011917.db2.gz UXNPBCUEDIVJJE-UHFFFAOYSA-N -2 3 430.512 4.382 1 0 IIAFHL CCCCc1nn(CC)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013833917 563011918 /nfs/dbraw/zinc/01/19/18/563011918.db2.gz UXNPBCUEDIVJJE-UHFFFAOYSA-N -2 3 430.512 4.382 1 0 IIAFHL CCN(C)C/C=C/c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000034661674 563086916 /nfs/dbraw/zinc/08/69/16/563086916.db2.gz NFNFHMCFIUZLNJ-DHZHZOJOSA-N -2 3 428.554 4.029 1 0 IIAFHL C[C@@H]1[C@H](c2ccccc2)[C@]1([N-]S(=O)(=O)c1cc2[nH]c3ccc(F)cc3c2s1)C(=O)[O-] ZINC000071318782 563162184 /nfs/dbraw/zinc/16/21/84/563162184.db2.gz FTPFWQRREQUXLQ-USVHUCMKSA-N -2 3 444.509 4.057 1 0 IIAFHL CSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003804749 562938322 /nfs/dbraw/zinc/93/83/22/562938322.db2.gz PVYGZXHEQJQJQC-UHFFFAOYSA-N -2 3 442.504 4.352 1 0 IIAFHL CSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003804749 562938324 /nfs/dbraw/zinc/93/83/24/562938324.db2.gz PVYGZXHEQJQJQC-UHFFFAOYSA-N -2 3 442.504 4.352 1 0 IIAFHL Cc1nn(C(=O)c2ccccc2[O-])c2c1[C@@H](c1ccc3ccccc3c1[O-])SC(=N)N2 ZINC000017222196 563021734 /nfs/dbraw/zinc/02/17/34/563021734.db2.gz HUMLAPTUTYGIRN-HXUWFJFHSA-N -2 3 430.489 4.227 1 0 IIAFHL CCCCN(CCCC)c1c(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2)cc1C(=O)[O-] ZINC000028862774 563066924 /nfs/dbraw/zinc/06/69/24/563066924.db2.gz PYDHZJJMCKHFQT-UHFFFAOYSA-N -3 3 448.541 4.290 1 0 IIAFHL CC(C)c1cc(Oc2c(Br)cc(CC(=O)[O-])cc2Br)n[n-]c1=O ZINC000034842470 563088262 /nfs/dbraw/zinc/08/82/62/563088262.db2.gz AOXRZYHUTQBXCN-UHFFFAOYSA-N -2 3 446.095 4.250 1 0 IIAFHL O=P([O-])([O-])C(CCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)P(=O)([O-])[O-] ZINC000040863166 563108450 /nfs/dbraw/zinc/10/84/50/563108450.db2.gz UPZLJSDZIBONGH-UHFFFAOYSA-N -4 3 438.275 4.377 1 0 in-vitro IIAFHL CC(C)=CCc1c(=O)c2c([O-])c3c(cc2oc1-c1ccc(O)cc1[O-])O[C@H](C(C)(C)O)C3 ZINC000014610486 571715225 /nfs/dbraw/zinc/71/52/25/571715225.db2.gz FMKONXHUEWRDEL-FQEVSTJZSA-N -2 3 438.476 4.160 1 0 endogenous,in-man IIAFHL O=C([O-])c1cccnc1N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)CC1CC1 ZINC000013832829 563011567 /nfs/dbraw/zinc/01/15/67/563011567.db2.gz TYTPFTUWWYOOMZ-UHFFFAOYSA-N -2 3 426.480 4.044 1 0 IIAFHL O=C([O-])c1cccnc1N(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)CC1CC1 ZINC000013832829 563011568 /nfs/dbraw/zinc/01/15/68/563011568.db2.gz TYTPFTUWWYOOMZ-UHFFFAOYSA-N -2 3 426.480 4.044 1 0 IIAFHL CC[C@H](O)COc1cc([O-])cc2oc(-c3ccc([O-])c(Cc4ccccc4)c3)c(O)c(=O)c12 ZINC000085569453 291381384 /nfs/dbraw/zinc/38/13/84/291381384.db2.gz AFGGSECQPDRVMK-SFHVURJKSA-N -2 3 448.471 4.317 1 0 biogenic,in-vitro IIAFHL CC(C)=CCc1c(=O)c2c([O-])c3c(cc2oc1-c1ccc(O)cc1[O-])O[C@@H](C(C)(C)O)C3 ZINC000014610484 571715160 /nfs/dbraw/zinc/71/51/60/571715160.db2.gz FMKONXHUEWRDEL-HXUWFJFHSA-N -2 3 438.476 4.160 1 0 endogenous,in-man IIAFHL COc1ccc(-c2cc(=O)c3c([O-])cc([O-])c(-c4cc(C(=O)[O-])ccc4OC)c3o2)cc1 ZINC000013383432 291382920 /nfs/dbraw/zinc/38/29/20/291382920.db2.gz ZCKYJHDZQINADF-UHFFFAOYSA-N -3 3 434.400 4.254 1 0 biogenic,in-vitro IIAFHL CCCc1ccccc1Oc1cccc(CCC[C@@H](P(=O)([O-])[O-])S(=O)(=O)[O-])c1 ZINC000013746396 563004089 /nfs/dbraw/zinc/00/40/89/563004089.db2.gz RHXFISMHZWCAPB-IBGZPJMESA-N -3 3 428.443 4.146 1 0 IIAFHL CCOc1nc2cc(C(=O)[O-])ccc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832289 563011319 /nfs/dbraw/zinc/01/13/19/563011319.db2.gz WGAVDXWIDUTDIS-UHFFFAOYSA-N -2 3 440.463 4.029 1 0 IIAFHL CCOc1nc2cc(C(=O)[O-])ccc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832289 563011321 /nfs/dbraw/zinc/01/13/21/563011321.db2.gz WGAVDXWIDUTDIS-UHFFFAOYSA-N -2 3 440.463 4.029 1 0 IIAFHL CCCCc1ncc(C(=O)[O-])c(N(C)Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)n1 ZINC000013832791 563011456 /nfs/dbraw/zinc/01/14/56/563011456.db2.gz ONSYFNULOXNZMG-UHFFFAOYSA-N -2 3 443.511 4.001 1 0 IIAFHL CCCCc1ncc(C(=O)[O-])c(N(C)Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)n1 ZINC000013832791 563011458 /nfs/dbraw/zinc/01/14/58/563011458.db2.gz ONSYFNULOXNZMG-UHFFFAOYSA-N -2 3 443.511 4.001 1 0 IIAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nnc(Cl)cc1C(=O)[O-] ZINC000013832809 563011481 /nfs/dbraw/zinc/01/14/81/563011481.db2.gz SIUNNVSGMWECCO-UHFFFAOYSA-N -2 3 449.902 4.092 1 0 IIAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nnc(Cl)cc1C(=O)[O-] ZINC000013832809 563011482 /nfs/dbraw/zinc/01/14/82/563011482.db2.gz SIUNNVSGMWECCO-UHFFFAOYSA-N -2 3 449.902 4.092 1 0 IIAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncc(F)cc1C(=O)[O-] ZINC000013832836 563011571 /nfs/dbraw/zinc/01/15/71/563011571.db2.gz BBGNUQCNZXJBOR-UHFFFAOYSA-N -2 3 432.459 4.183 1 0 IIAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncc(F)cc1C(=O)[O-] ZINC000013832836 563011573 /nfs/dbraw/zinc/01/15/73/563011573.db2.gz BBGNUQCNZXJBOR-UHFFFAOYSA-N -2 3 432.459 4.183 1 0 IIAFHL CCCCc1ncc(C(=O)[O-])n1Cc1cccc2c1ccn2-c1ccccc1-c1nnn[n-]1 ZINC000029252335 563077353 /nfs/dbraw/zinc/07/73/53/563077353.db2.gz WDXNHTUFJUBAOM-UHFFFAOYSA-N -2 3 441.495 4.096 1 0 IIAFHL CCCCc1ncc(C(=O)[O-])n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1 ZINC000029252335 563077354 /nfs/dbraw/zinc/07/73/54/563077354.db2.gz WDXNHTUFJUBAOM-UHFFFAOYSA-N -2 3 441.495 4.096 1 0 IIAFHL Cc1ccc([C@H]([N-]c2nsnc2Nc2cccc(C(=O)N(C)C)c2[O-])C(F)(F)F)o1 ZINC000040848595 563107867 /nfs/dbraw/zinc/10/78/67/563107867.db2.gz RRCQIPREKQKIMK-AWEZNQCLSA-N -2 3 441.435 4.306 1 0 IIAFHL O=P([O-])([O-])C(/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2s1)P(=O)([O-])[O-] ZINC000040956742 563114768 /nfs/dbraw/zinc/11/47/68/563114768.db2.gz ZFTHOMJGMCEPBY-FMIVXFBMSA-N -4 3 445.757 4.172 1 0 IIAFHL COc1cc(OC)c(-c2coc3c(OC)c([O-])c(CC=C(C)C)c([O-])c3c2=O)cc1OC ZINC000014438242 291382619 /nfs/dbraw/zinc/38/26/19/291382619.db2.gz PIYOXJNPMRGPBI-UHFFFAOYSA-N -2 3 442.464 4.414 1 0 biogenic,in-vitro IIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncc(C(=O)[O-])s1 ZINC000001537668 562922558 /nfs/dbraw/zinc/92/25/58/562922558.db2.gz ACKLWEGKSRZTAP-UHFFFAOYSA-N -2 3 434.525 4.495 1 0 IIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncc(C(=O)[O-])s1 ZINC000001537668 562922559 /nfs/dbraw/zinc/92/25/59/562922559.db2.gz ACKLWEGKSRZTAP-UHFFFAOYSA-N -2 3 434.525 4.495 1 0 IIAFHL O=C([O-])CCCCC[C@H](C[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccnc1 ZINC000013730224 563001679 /nfs/dbraw/zinc/00/16/79/563001679.db2.gz KLZLMTUKYHZEBQ-OAHLLOKOSA-N -2 3 445.368 4.486 1 0 IIAFHL O=C([O-])c1ccc(Cn2c3ccccc3c3c2CN(C(=O)c2ccc([O-])cc2)CC3)cc1 ZINC000014946237 563015371 /nfs/dbraw/zinc/01/53/71/563015371.db2.gz GTDWWRUAZKFJBC-UHFFFAOYSA-N -2 3 426.472 4.292 1 0 IIAFHL CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)c(=O)cc2[O-] ZINC000028761820 563063826 /nfs/dbraw/zinc/06/38/26/563063826.db2.gz USCCZRYBRQICBM-UHFFFAOYSA-N -2 3 429.505 4.226 1 0 IIAFHL CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)c(=O)cc2[O-] ZINC000028761820 563063827 /nfs/dbraw/zinc/06/38/27/563063827.db2.gz USCCZRYBRQICBM-UHFFFAOYSA-N -2 3 429.505 4.226 1 0 IIAFHL CCCc1cccc(Oc2cccc(CCC[C@H](P(=O)([O-])[O-])S(=O)(=O)[O-])c2)c1 ZINC000013746402 563003991 /nfs/dbraw/zinc/00/39/91/563003991.db2.gz YBCRPMFKNCYMRX-LJQANCHMSA-N -3 3 428.443 4.146 1 0 IIAFHL CCCCCc1c([O-])c(OC)c(OCCCO)c2c(=O)cc(-c3ccc([O-])cc3)oc12 ZINC000085633011 291381184 /nfs/dbraw/zinc/38/11/84/291381184.db2.gz SZPCONGMPAANCZ-UHFFFAOYSA-N -2 3 428.481 4.374 1 0 biogenic,in-vitro IIAFHL Cc1ccc(-c2ccc(S(=O)(=O)[N-][C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])s2)cc1 ZINC000000578997 562918133 /nfs/dbraw/zinc/91/81/33/562918133.db2.gz ISNHZTGWQYYHNX-LJQANCHMSA-N -2 3 440.546 4.179 1 0 IIAFHL CCCc1ccc(Oc2cccc(CCC[C@H](P(=O)([O-])[O-])S(=O)(=O)[O-])c2)cc1 ZINC000013746406 563004055 /nfs/dbraw/zinc/00/40/55/563004055.db2.gz VZXRJAJROJABMH-LJQANCHMSA-N -3 3 428.443 4.146 1 0 IIAFHL C[C@@H]1[C@H](c2ccccc2)[C@]1([N-]S(=O)(=O)c1cc2[nH]c3cc(F)ccc3c2s1)C(=O)[O-] ZINC000071318415 563162095 /nfs/dbraw/zinc/16/20/95/563162095.db2.gz PENUDEJHXUSMIL-USVHUCMKSA-N -2 3 444.509 4.057 1 0 IIAFHL Cc1nn(C(=O)c2ccccc2[O-])c2c1[C@H](c1ccc3ccccc3c1[O-])SC(=N)N2 ZINC000005852689 562945222 /nfs/dbraw/zinc/94/52/22/562945222.db2.gz HUMLAPTUTYGIRN-FQEVSTJZSA-N -2 3 430.489 4.227 1 0 IIAFHL O=C([O-])CCCCC[C@@H](C[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccnc1 ZINC000013730221 563001663 /nfs/dbraw/zinc/00/16/63/563001663.db2.gz KLZLMTUKYHZEBQ-HNNXBMFYSA-N -2 3 445.368 4.486 1 0 IIAFHL CCCCn1nc(CC)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013760992 563004986 /nfs/dbraw/zinc/00/49/86/563004986.db2.gz MUEXBRNBVBMUAH-UHFFFAOYSA-N -2 3 430.512 4.382 1 0 IIAFHL CCCCn1nc(CC)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013760992 563004987 /nfs/dbraw/zinc/00/49/87/563004987.db2.gz MUEXBRNBVBMUAH-UHFFFAOYSA-N -2 3 430.512 4.382 1 0 IIAFHL CCCCn1nc(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(C(=O)[O-])c1CC ZINC000013761000 563004990 /nfs/dbraw/zinc/00/49/90/563004990.db2.gz VLJLIYWVQUIPPP-UHFFFAOYSA-N -2 3 430.512 4.382 1 0 IIAFHL CCCCn1nc(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(C(=O)[O-])c1CC ZINC000013761000 563004991 /nfs/dbraw/zinc/00/49/91/563004991.db2.gz VLJLIYWVQUIPPP-UHFFFAOYSA-N -2 3 430.512 4.382 1 0 IIAFHL O=C([O-])CCn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)[N-]C1=O ZINC000038560572 563098070 /nfs/dbraw/zinc/09/80/70/563098070.db2.gz IVBKIOMQAMHICT-UHFFFAOYSA-N -2 3 434.835 4.179 1 0 IIAFHL CC(C)[C@@]1(c2cc(Br)c(-c3ccc4ccccc4c3)[n-]c2=O)OC(=O)[N-]C1=O ZINC000071342003 563162653 /nfs/dbraw/zinc/16/26/53/563162653.db2.gz IOLVIEWBSVMMFT-NRFANRHFSA-N -2 3 441.281 4.075 1 0 IIAFHL O=P([O-])([O-])[C@H](CCCc1ccc(-c2ccc(-c3ccccn3)cc2)cc1)S(=O)(=O)[O-] ZINC000013746394 563004065 /nfs/dbraw/zinc/00/40/65/563004065.db2.gz KJQOKKXIAMQWBI-NRFANRHFSA-N -3 3 447.449 4.130 1 0 IIAFHL CCOc1nc2ccc(C(=O)[O-])cc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832290 563011284 /nfs/dbraw/zinc/01/12/84/563011284.db2.gz AQDWXPCSGHBQDB-UHFFFAOYSA-N -2 3 440.463 4.029 1 0 IIAFHL CCOc1nc2ccc(C(=O)[O-])cc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832290 563011285 /nfs/dbraw/zinc/01/12/85/563011285.db2.gz AQDWXPCSGHBQDB-UHFFFAOYSA-N -2 3 440.463 4.029 1 0 IIAFHL Cc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029396748 563079203 /nfs/dbraw/zinc/07/92/03/563079203.db2.gz QRUOLIOKJCMLBE-XMHGGMMESA-N -2 3 440.507 4.281 1 0 IIAFHL Cc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029396748 563079204 /nfs/dbraw/zinc/07/92/04/563079204.db2.gz QRUOLIOKJCMLBE-XMHGGMMESA-N -2 3 440.507 4.281 1 0 IIAFHL CCCCCc1cc(O)c(OC(=O)c2c(CCC)cc([O-])cc2OC)c(O)c1C(=O)[O-] ZINC000014685115 291381206 /nfs/dbraw/zinc/38/12/06/291381206.db2.gz GCOSLHRJBVGUAR-UHFFFAOYSA-N -2 3 432.469 4.415 1 0 biogenic,in-vitro IIAFHL CCCc1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c1C(=O)[O-] ZINC000027746070 563046669 /nfs/dbraw/zinc/04/66/69/563046669.db2.gz ZVYVGHHYYCEWQV-UHFFFAOYSA-N -2 3 430.512 4.382 1 0 IIAFHL CCCc1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c1C(=O)[O-] ZINC000027746070 563046670 /nfs/dbraw/zinc/04/66/70/563046670.db2.gz ZVYVGHHYYCEWQV-UHFFFAOYSA-N -2 3 430.512 4.382 1 0 IIAFHL Cc1cc(C(=O)N2CCCC2)ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c([O-])cc1[O-] ZINC000040893991 563110209 /nfs/dbraw/zinc/11/02/09/563110209.db2.gz UXMBOWUHUXOPJF-LJQANCHMSA-N -2 3 428.916 4.273 1 0 IIAFHL O=C([O-])[C@]1([N-]S(=O)(=O)c2ccc(-c3cccc(Cl)c3)s2)C[C@@H]1c1ccccc1 ZINC000048999189 563135109 /nfs/dbraw/zinc/13/51/09/563135109.db2.gz JOVDEAHLRNWDIH-UZLBHIALSA-N -2 3 433.938 4.358 1 0 IIAFHL CCNc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000000603608 562918680 /nfs/dbraw/zinc/91/86/80/562918680.db2.gz APMNCEGMCPPDAT-UHFFFAOYSA-N -2 3 439.479 4.062 1 0 IIAFHL CCNc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000000603608 562918682 /nfs/dbraw/zinc/91/86/82/562918682.db2.gz APMNCEGMCPPDAT-UHFFFAOYSA-N -2 3 439.479 4.062 1 0 IIAFHL CCCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-n2cccc2-c2nnn[n-]2)cc1 ZINC000001534850 562922450 /nfs/dbraw/zinc/92/24/50/562922450.db2.gz ACUBPBCHAVPOHH-UHFFFAOYSA-N -2 3 441.495 4.096 1 0 IIAFHL CCCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-n2cccc2-c2nn[n-]n2)cc1 ZINC000001534850 562922451 /nfs/dbraw/zinc/92/24/51/562922451.db2.gz ACUBPBCHAVPOHH-UHFFFAOYSA-N -2 3 441.495 4.096 1 0 IIAFHL CCCCc1ncc(C=C(Cc2cccs2)C(=O)[O-])n1Cc1ccc(-c2nnn[n-]2)cc1 ZINC000013831914 563011212 /nfs/dbraw/zinc/01/12/12/563011212.db2.gz UBLHBUGQSZXSRG-LDADJPATSA-N -2 3 448.552 4.226 1 0 IIAFHL CCCCc1ncc(C=C(Cc2cccs2)C(=O)[O-])n1Cc1ccc(-c2nn[n-]n2)cc1 ZINC000013831914 563011213 /nfs/dbraw/zinc/01/12/13/563011213.db2.gz UBLHBUGQSZXSRG-LDADJPATSA-N -2 3 448.552 4.226 1 0 IIAFHL COc1cccc(-c2cc(C(=O)Nc3coc4cc([O-])cc([O-])c4c3=O)ccc2OC)c1 ZINC000045353897 563132396 /nfs/dbraw/zinc/13/23/96/563132396.db2.gz QLBXMEPUKIRLHJ-UHFFFAOYSA-N -2 3 433.416 4.141 1 0 IIAFHL O=C([O-])[C@]1([N-]S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@@H]1c1ccccc1 ZINC000049109399 563138146 /nfs/dbraw/zinc/13/81/46/563138146.db2.gz LXKHVQYMYLBFCC-UZLBHIALSA-N -2 3 433.938 4.358 1 0 IIAFHL CCCc1ccccc1Oc1cccc(CCC[C@H](P(=O)([O-])[O-])S(=O)(=O)[O-])c1 ZINC000013746398 563004032 /nfs/dbraw/zinc/00/40/32/563004032.db2.gz RHXFISMHZWCAPB-LJQANCHMSA-N -3 3 428.443 4.146 1 0 IIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1C(=O)[O-] ZINC000013832830 563011632 /nfs/dbraw/zinc/01/16/32/563011632.db2.gz OHLFRZINSRPHFC-UHFFFAOYSA-N -2 3 428.496 4.434 1 0 IIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1C(=O)[O-] ZINC000013832830 563011633 /nfs/dbraw/zinc/01/16/33/563011633.db2.gz OHLFRZINSRPHFC-UHFFFAOYSA-N -2 3 428.496 4.434 1 0 IIAFHL Cc1cc(C(=O)N2CCCC2)ccc1[C@@H]1CCCN1C(=O)c1cc(Cl)c([O-])cc1[O-] ZINC000040893988 563110244 /nfs/dbraw/zinc/11/02/44/563110244.db2.gz UXMBOWUHUXOPJF-IBGZPJMESA-N -2 3 428.916 4.273 1 0 IIAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nc(C)c(C(=O)[O-])s1 ZINC000000833818 562919329 /nfs/dbraw/zinc/91/93/29/562919329.db2.gz ATKFJAZBIYRWHM-UHFFFAOYSA-N -2 3 434.525 4.413 1 0 IIAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nc(C)c(C(=O)[O-])s1 ZINC000000833818 562919330 /nfs/dbraw/zinc/91/93/30/562919330.db2.gz ATKFJAZBIYRWHM-UHFFFAOYSA-N -2 3 434.525 4.413 1 0 IIAFHL CCOc1nc2c(cccc2C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832288 563011253 /nfs/dbraw/zinc/01/12/53/563011253.db2.gz XJPCWWZBWJLUBH-UHFFFAOYSA-N -2 3 440.463 4.029 1 0 IIAFHL CCOc1nc2c(cccc2C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832288 563011254 /nfs/dbraw/zinc/01/12/54/563011254.db2.gz XJPCWWZBWJLUBH-UHFFFAOYSA-N -2 3 440.463 4.029 1 0 IIAFHL CN(C)C(=O)c1cccc(Nc2nsnc2[N-][C@H](c2ccccc2)C(F)(F)F)c1[O-] ZINC000040393459 563100223 /nfs/dbraw/zinc/10/02/23/563100223.db2.gz NCGKJISZBYAIJV-OAHLLOKOSA-N -2 3 437.447 4.405 1 0 IIAFHL O=C([O-])c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc(Cl)c2)cc1 ZINC000084671687 563175382 /nfs/dbraw/zinc/17/53/82/563175382.db2.gz INVLDSPBXHKBRN-HKBOAZHASA-N -2 3 448.862 4.089 1 0 IIAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nc(F)ccc1C(=O)[O-] ZINC000013832842 563011560 /nfs/dbraw/zinc/01/15/60/563011560.db2.gz MJFUGUNPGFBNRJ-UHFFFAOYSA-N -2 3 432.459 4.183 1 0 IIAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nc(F)ccc1C(=O)[O-] ZINC000013832842 563011562 /nfs/dbraw/zinc/01/15/62/563011562.db2.gz MJFUGUNPGFBNRJ-UHFFFAOYSA-N -2 3 432.459 4.183 1 0 IIAFHL O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2/C=C\CN2CCCC2)ccc2c1CCCC2 ZINC000014964882 563016346 /nfs/dbraw/zinc/01/63/46/563016346.db2.gz MCBJXVPUGYNSIF-YFHOEESVSA-N -2 3 440.565 4.173 1 0 IIAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nccc(C)c1C(=O)[O-] ZINC000013832833 563011650 /nfs/dbraw/zinc/01/16/50/563011650.db2.gz ISQDDSYNICWABK-UHFFFAOYSA-N -2 3 428.496 4.352 1 0 IIAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nccc(C)c1C(=O)[O-] ZINC000013832833 563011651 /nfs/dbraw/zinc/01/16/51/563011651.db2.gz ISQDDSYNICWABK-UHFFFAOYSA-N -2 3 428.496 4.352 1 0 IIAFHL O=C([O-])c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(Cl)cc2)cc1 ZINC000084671688 563175387 /nfs/dbraw/zinc/17/53/87/563175387.db2.gz OZXKQYZJZZAGQB-PCCBWWKXSA-N -2 3 448.862 4.089 1 0 IIAFHL CCCCc1ncc(C=C(Cc2cccs2)c2nnn[n-]2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000003792235 562937959 /nfs/dbraw/zinc/93/79/59/562937959.db2.gz CQLSGOAAAQCWSV-LDADJPATSA-N -2 3 448.552 4.330 1 0 IIAFHL CCCCc1ncc(C=C(Cc2cccs2)c2nn[n-]n2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000003792235 562937961 /nfs/dbraw/zinc/93/79/61/562937961.db2.gz CQLSGOAAAQCWSV-LDADJPATSA-N -2 3 448.552 4.330 1 0 IIAFHL O=P([O-])([O-])[C@@H](CCCc1ccc(-c2ccc(-c3ccccn3)cc2)cc1)S(=O)(=O)[O-] ZINC000013746392 563004049 /nfs/dbraw/zinc/00/40/49/563004049.db2.gz KJQOKKXIAMQWBI-OAQYLSRUSA-N -3 3 447.449 4.130 1 0 IIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nc(C)ncc1C(=O)[O-] ZINC000013832794 563011508 /nfs/dbraw/zinc/01/15/08/563011508.db2.gz RJSWYMPJCFDFTK-UHFFFAOYSA-N -2 3 443.511 4.137 1 0 IIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nc(C)ncc1C(=O)[O-] ZINC000013832794 563011510 /nfs/dbraw/zinc/01/15/10/563011510.db2.gz RJSWYMPJCFDFTK-UHFFFAOYSA-N -2 3 443.511 4.137 1 0 IIAFHL CC(C)(O)CCc1c([O-])c2c(O)c(-c3cc4c(cc3[O-])OC(C)(C)C=C4)coc-2cc1=O ZINC000014558335 291378807 /nfs/dbraw/zinc/37/88/07/291378807.db2.gz KGYHISLEEHDLNF-UHFFFAOYSA-N -2 3 438.476 4.465 1 0 biogenic,in-vitro IIAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncc(C)cc1C(=O)[O-] ZINC000013832834 563011646 /nfs/dbraw/zinc/01/16/46/563011646.db2.gz MPBMSFMOTXPLEP-UHFFFAOYSA-N -2 3 428.496 4.352 1 0 IIAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncc(C)cc1C(=O)[O-] ZINC000013832834 563011647 /nfs/dbraw/zinc/01/16/47/563011647.db2.gz MPBMSFMOTXPLEP-UHFFFAOYSA-N -2 3 428.496 4.352 1 0 IIAFHL CCCc1nc(C)n2c(=S)[n-]nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026473056 563032156 /nfs/dbraw/zinc/03/21/56/563032156.db2.gz REVZJURCOHMQRX-UHFFFAOYSA-N -2 3 442.552 4.112 1 0 IIAFHL CCCc1nc(C)n2c(=S)[n-]nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026473056 563032157 /nfs/dbraw/zinc/03/21/57/563032157.db2.gz REVZJURCOHMQRX-UHFFFAOYSA-N -2 3 442.552 4.112 1 0 IIAFHL Cc1cc2c(cc1Cl)SC(=C([O-])c1ccc(Br)cc1)[N-]S2(=O)=O ZINC000040862919 563108411 /nfs/dbraw/zinc/10/84/11/563108411.db2.gz OSTSHZCZMQIPDU-OAHLLOKOSA-N -2 3 432.748 4.004 1 0 IIAFHL CCNCc1ccc(Oc2cccc(CC(=O)[O-])c2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000045257933 563127514 /nfs/dbraw/zinc/12/75/14/563127514.db2.gz WHRRGNWPBXIQLV-UHFFFAOYSA-N -2 3 440.521 4.016 1 0 IIAFHL O=C([O-])c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2Cl)cc1 ZINC000095582676 563188000 /nfs/dbraw/zinc/18/80/00/563188000.db2.gz FWEQFXQLNOGMMH-PWRODBHTSA-N -2 3 448.862 4.089 1 0 IIAFHL CCCn1nc(C2CC2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013760997 563005008 /nfs/dbraw/zinc/00/50/08/563005008.db2.gz ZHPBUKZFPNASJH-UHFFFAOYSA-N -2 3 428.496 4.307 1 0 IIAFHL CCCn1nc(C2CC2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013760997 563005010 /nfs/dbraw/zinc/00/50/10/563005010.db2.gz ZHPBUKZFPNASJH-UHFFFAOYSA-N -2 3 428.496 4.307 1 0 IIAFHL CCCCCc1ncc(C(=O)[O-])c(NCc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)n1 ZINC000013832789 563011500 /nfs/dbraw/zinc/01/15/00/563011500.db2.gz NTGOOMWPAWMCID-UHFFFAOYSA-N -2 3 443.511 4.367 1 0 IIAFHL CCCCCc1ncc(C(=O)[O-])c(NCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)n1 ZINC000013832789 563011501 /nfs/dbraw/zinc/01/15/01/563011501.db2.gz NTGOOMWPAWMCID-UHFFFAOYSA-N -2 3 443.511 4.367 1 0 IIAFHL C[C@@H]1N=C(c2ccccc2)c2ccccc2N(Cc2ccc(CP(=O)([O-])[O-])cc2)C1=O ZINC000028820327 563065216 /nfs/dbraw/zinc/06/52/16/563065216.db2.gz UYKVQHHCQJFSCS-KRWDZBQOSA-N -2 3 434.432 4.137 1 0 IIAFHL Cc1cc2c(cc1Cl)SC(=C([O-])c1ccc(Br)cc1)[N-]S2(=O)=O ZINC000040862921 563108417 /nfs/dbraw/zinc/10/84/17/563108417.db2.gz OSTSHZCZMQIPDU-HNNXBMFYSA-N -2 3 432.748 4.004 1 0 IIAFHL CCCc1ccc(Oc2cccc(CCC[C@@H](P(=O)([O-])[O-])S(=O)(=O)[O-])c2)cc1 ZINC000013746404 563004027 /nfs/dbraw/zinc/00/40/27/563004027.db2.gz VZXRJAJROJABMH-IBGZPJMESA-N -3 3 428.443 4.146 1 0 IIAFHL O=C([O-])c1ccc2c(c1)[C@H](SCCNC(=O)c1ccccc1[O-])c1ccccc1CO2 ZINC000013726994 563001439 /nfs/dbraw/zinc/00/14/39/563001439.db2.gz RQWKDIZMDQZESJ-JOCHJYFZSA-N -2 3 435.501 4.235 1 0 IIAFHL CCCc1cccc(Oc2cccc(CCC[C@@H](P(=O)([O-])[O-])S(=O)(=O)[O-])c2)c1 ZINC000013746400 563003996 /nfs/dbraw/zinc/00/39/96/563003996.db2.gz YBCRPMFKNCYMRX-IBGZPJMESA-N -3 3 428.443 4.146 1 0 IIAFHL CC(C)(C)c1ccc(Oc2cccc(CCC[C@H](P(=O)([O-])[O-])S(=O)(=O)[O-])c2)cc1 ZINC000040405977 563101275 /nfs/dbraw/zinc/10/12/75/563101275.db2.gz VWAIVAJKCICCON-LJQANCHMSA-N -3 3 442.470 4.491 1 0 IIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ccc(C(=O)[O-])cn1 ZINC000013832871 563011638 /nfs/dbraw/zinc/01/16/38/563011638.db2.gz ARJAPKUKPNZUTJ-UHFFFAOYSA-N -2 3 428.496 4.434 1 0 IIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ccc(C(=O)[O-])cn1 ZINC000013832871 563011639 /nfs/dbraw/zinc/01/16/39/563011639.db2.gz ARJAPKUKPNZUTJ-UHFFFAOYSA-N -2 3 428.496 4.434 1 0 IIAFHL