smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(S(=O)(=O)[N-]c2nnc3cc(C(F)(F)F)cc(C)n32)c([S-])cc1Cl ZINC000001645168 562923624 /nfs/dbraw/zinc/92/36/24/562923624.db2.gz NKLLWQCNTWVCCV-UHFFFAOYSA-N -2 0 436.868 4.108 1 0 IIAFRL O=C([O-])C[C@@](O)(C[C@H](O)CCCCC[C@H]1c2ccccc2-c2cc(Cl)ccc21)C(=O)[O-] ZINC000001903715 562925322 /nfs/dbraw/zinc/92/53/22/562925322.db2.gz NWMCGXXCROFMNW-YLNUKYHNSA-N -2 0 446.927 4.444 1 0 IIAFRL O=C([O-])CCn1c2ccc([N-]S(=O)(=O)c3ccc(F)cc3F)cc2c2c1CCCC2 ZINC000028121859 563051116 /nfs/dbraw/zinc/05/11/16/563051116.db2.gz SCTCMLVFKLHJCJ-UHFFFAOYSA-N -2 0 434.464 4.074 1 0 IIAFRL CC(C)C[C@@]1(C(=O)[O-])C[C@H](C(=O)[O-])[C@H](C(C)C)N1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000028127455 563051275 /nfs/dbraw/zinc/05/12/75/563051275.db2.gz QKZDPIGEJREHMZ-FTRWYGJKSA-N -2 0 429.435 4.146 1 0 IIAFRL O=C([O-])C[C@@](O)(C[C@H](O)CCCCC[C@@H]1c2ccccc2-c2cc(Cl)ccc21)C(=O)[O-] ZINC000004394348 562943232 /nfs/dbraw/zinc/94/32/32/562943232.db2.gz NWMCGXXCROFMNW-OSWMTFESSA-N -2 0 446.927 4.444 1 0 IIAFRL CCCC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)[O-])C(=O)[O-] ZINC000013741331 563003311 /nfs/dbraw/zinc/00/33/11/563003311.db2.gz BLXORZIAQIOBPU-FGZHOGPDSA-N -2 0 425.525 4.384 1 0 IIAFRL O=C([O-])C[C@@](O)(CSCCCCCCc1ccccc1Cc1ccccc1)C(=O)[O-] ZINC000013758305 563004732 /nfs/dbraw/zinc/00/47/32/563004732.db2.gz QPLDUSVASGSHTH-XMMPIXPASA-N -2 0 430.566 4.404 1 0 IIAFRL O=C([O-])c1ccccc1Oc1ncncc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000053295008 563141850 /nfs/dbraw/zinc/14/18/50/563141850.db2.gz SDIFBRGWWZZSHN-UHFFFAOYSA-N -2 0 440.264 4.075 1 0 IIAFRL Cc1cc(CNC(=O)c2ccc(OP(=O)([O-])[O-])cc2)ccc1OCC1CCCCC1 ZINC000026173152 563029430 /nfs/dbraw/zinc/02/94/30/563029430.db2.gz LSFLAWWWEPHFLB-UHFFFAOYSA-N -2 0 433.441 4.356 1 0 IIAFRL O=C([O-])c1ccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c([O-])c3ncccc32)cc1 ZINC000040859963 563107901 /nfs/dbraw/zinc/10/79/01/563107901.db2.gz OAGRTSABNXXFBS-UHFFFAOYSA-N -2 0 442.406 4.481 1 0 IIAFRL O=c1oc2ccccc2c([O-])c1Cc1ccc(Cc2c([O-])c3ccccc3oc2=O)cc1 ZINC000001648788 562923742 /nfs/dbraw/zinc/92/37/42/562923742.db2.gz XYMRWHUHMUWYFS-UHFFFAOYSA-N -2 0 426.424 4.492 1 0 IIAFRL O=C([O-])CC[C@H](C[P@@](=O)([O-])Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[O-] ZINC000013470270 562987694 /nfs/dbraw/zinc/98/76/94/562987694.db2.gz NABFGFPVXGGGSD-SECBINFHSA-N -3 0 436.241 4.060 1 0 IIAFRL CCCCOc1ccc2cc(S(=O)(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)ccc2c1 ZINC000072112423 563163455 /nfs/dbraw/zinc/16/34/55/563163455.db2.gz XAQICMXSZQKBRU-UHFFFAOYSA-N -2 0 443.477 4.216 1 0 IIAFRL O=C([O-])Cc1ccc(C2CCC(NC(=O)c3nnc([N-]c4ccccc4F)o3)CC2)cc1 ZINC000084704344 563176703 /nfs/dbraw/zinc/17/67/03/563176703.db2.gz WLYABPYUFKPJEM-UHFFFAOYSA-N -2 0 438.459 4.036 1 0 IIAFRL O=C([O-])C[C@](O)(C[C@@H](O)CCCCCn1c2ccccc2c2cc(Cl)ccc21)C(=O)[O-] ZINC000095552847 563180883 /nfs/dbraw/zinc/18/08/83/563180883.db2.gz KJIAELTUVJBPAN-QMHKHESXSA-N -2 0 447.915 4.050 1 0 IIAFRL C/C(Br)=C\CC/C(C)=C/CC(C)(C)/C=C/C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000028878926 563067868 /nfs/dbraw/zinc/06/78/68/563067868.db2.gz NBJXNQDEJKHFKG-INVKCHFXSA-N -2 0 430.339 4.028 1 0 IIAFRL CC(C)(C)c1ccc(Oc2cccc(CCC[C@@H]([P@@](=O)([O-])O)S(=O)(=O)[O-])c2)cc1 ZINC000040405974 563101262 /nfs/dbraw/zinc/10/12/62/563101262.db2.gz VWAIVAJKCICCON-IBGZPJMESA-N -2 0 442.470 4.491 1 0 IIAFRL CCCCc1ccc(-c2ccc(CCC[C@@H]([P@@](=O)([O-])O)S(=O)(=O)[O-])cc2)cc1 ZINC000013746376 563003867 /nfs/dbraw/zinc/00/38/67/563003867.db2.gz OREYYBVIEVJHEQ-FQEVSTJZSA-N -2 0 426.471 4.411 1 0 IIAFRL CC(=O)c1ccc(Oc2cccc(CC(=O)[O-])c2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000045319121 563130140 /nfs/dbraw/zinc/13/01/40/563130140.db2.gz SGGGHTSFSWEZKS-UHFFFAOYSA-N -2 0 425.462 4.109 1 0 IIAFRL O=C([O-])Cn1[n-]c2c(cccc2COc2ccc(-c3cc(F)c(F)cc3F)cc2)c1=O ZINC000096269823 563196662 /nfs/dbraw/zinc/19/66/62/563196662.db2.gz HLQPLZKPJCTVRX-UHFFFAOYSA-N -2 0 428.366 4.078 1 0 IIAFRL CCCC(=O)c1c(O)cc(O)c(Cc2c(O)c(C(=O)CCC)c(O)c(C)c2OC)c1[O-] ZINC000085529878 291381073 /nfs/dbraw/zinc/38/10/73/291381073.db2.gz SBSCIPJWZBYIED-UHFFFAOYSA-N -2 0 432.469 4.088 1 0 biogenic,in-vitro IIAFRL CCCCc1ccc(-c2ccc(CCC[C@H]([P@@](=O)([O-])O)S(=O)(=O)[O-])cc2)cc1 ZINC000013746378 563003904 /nfs/dbraw/zinc/00/39/04/563003904.db2.gz OREYYBVIEVJHEQ-HXUWFJFHSA-N -2 0 426.471 4.411 1 0 IIAFRL CCCCOc1ccc2cc(S(=O)(=O)Nc3ccc(C(=O)[O-])cc3C(=O)[O-])ccc2c1 ZINC000072112424 563163412 /nfs/dbraw/zinc/16/34/12/563163412.db2.gz MXJUVENUTRFARV-UHFFFAOYSA-N -2 0 443.477 4.216 1 0 IIAFRL O=C([O-])Cc1ccccc1NC(=O)C[C@@H]1CCc2cc(Cl)cc3[nH]c(C(=O)[O-])c1c32 ZINC000013493295 562990838 /nfs/dbraw/zinc/99/08/38/562990838.db2.gz GEZYNNQVBWEXJA-ZDUSSCGKSA-N -2 0 426.856 4.205 1 0 IIAFRL O=C([O-])c1cccc(NC(=O)Nc2ccc3c(c2)n(O)c([O-])c3C(=O)c2ccccc2)c1 ZINC000013493888 562990901 /nfs/dbraw/zinc/99/09/01/562990901.db2.gz QVKWVFCKHMNJEQ-UHFFFAOYSA-N -2 0 431.404 4.157 1 0 IIAFRL CC(C)C[C@@H](NC(=O)OCc1ccccc1)[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000014976111 563016847 /nfs/dbraw/zinc/01/68/47/563016847.db2.gz QLXQJCXQCRYSRP-RTWAWAEBSA-N -2 0 447.468 4.499 1 0 IIAFRL CCCCN(CCCC)c1c(C(=O)[O-])cc(S(=O)(=O)Nc2ccccc2)cc1C(=O)[O-] ZINC000028862774 563066923 /nfs/dbraw/zinc/06/69/23/563066923.db2.gz PYDHZJJMCKHFQT-UHFFFAOYSA-N -2 0 448.541 4.290 1 0 IIAFRL O=C([O-])C[C@](O)(C[C@@H](O)CCCCC[C@@H]1c2ccccc2-c2cc(Cl)ccc21)C(=O)[O-] ZINC000095553968 563181138 /nfs/dbraw/zinc/18/11/38/563181138.db2.gz NWMCGXXCROFMNW-NVTAWBTOSA-N -2 0 446.927 4.444 1 0 IIAFRL O=c1oc2ccccc2c([O-])c1C(c1ccc(O)cc1)c1c([O-])c2ccccc2oc1=O ZINC000005835069 562945033 /nfs/dbraw/zinc/94/50/33/562945033.db2.gz QKTZQXBYQAXPDG-UHFFFAOYSA-N -2 0 428.396 4.196 1 0 IIAFRL O=C([O-])c1cc(Cl)ccc1NC(=O)CCCC(=O)Nc1ccc(Cl)cc1C(=O)[O-] ZINC000026579823 563034187 /nfs/dbraw/zinc/03/41/87/563034187.db2.gz CNRKKQLUEAJBLR-UHFFFAOYSA-N -2 0 439.251 4.137 1 0 IIAFRL CC(C)(C)c1ccc(Oc2cccc([C@@H]3SCC(=O)N3[C@@H](CC(=O)[O-])C(=O)[O-])c2)cc1 ZINC000027842987 563047216 /nfs/dbraw/zinc/04/72/16/563047216.db2.gz UHVSLERTCWDQPU-RXVVDRJESA-N -2 0 443.521 4.278 1 0 IIAFRL CC(C)CCCc1cc(F)c(N)c2nc(-c3ccc(P(=O)([O-])[O-])o3)n(CC(C)C)c21 ZINC000045284252 563127972 /nfs/dbraw/zinc/12/79/72/563127972.db2.gz ZRYMFGMDAPPCLU-UHFFFAOYSA-N -2 0 437.452 4.455 1 0 IIAFRL CC[C@H](O)COc1cc([O-])cc2oc(-c3ccc(O)c(Cc4ccccc4)c3)c(O)c(=O)c12 ZINC000085569453 291381382 /nfs/dbraw/zinc/38/13/82/291381382.db2.gz AFGGSECQPDRVMK-SFHVURJKSA-N -2 0 448.471 4.317 1 0 biogenic,in-vitro IIAFRL O=C([O-])C[C@@](O)(C[C@H](O)CCCCCn1c2ccccc2c2cc(Cl)ccc21)C(=O)[O-] ZINC000013781096 563006569 /nfs/dbraw/zinc/00/65/69/563006569.db2.gz KJIAELTUVJBPAN-MWTRTKDXSA-N -2 0 447.915 4.050 1 0 IIAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)C[C@@H](Cc2ccccc2)C(=O)[O-])ccc1O ZINC000026509046 563033070 /nfs/dbraw/zinc/03/30/70/563033070.db2.gz DFPOXBVSWKYBDM-WOJBJXKFSA-N -2 0 447.487 4.221 1 0 IIAFRL COc1ccc(-c2cc(=O)c3c(O)cc([O-])c(-c4cc(C(=O)[O-])ccc4OC)c3o2)cc1 ZINC000013383432 291382913 /nfs/dbraw/zinc/38/29/13/291382913.db2.gz ZCKYJHDZQINADF-UHFFFAOYSA-N -2 0 434.400 4.254 1 0 biogenic,in-vitro IIAFRL CCCc1ccccc1Oc1cccc(CCC[C@@H]([P@@](=O)([O-])O)S(=O)(=O)[O-])c1 ZINC000013746396 563004085 /nfs/dbraw/zinc/00/40/85/563004085.db2.gz RHXFISMHZWCAPB-IBGZPJMESA-N -2 0 428.443 4.146 1 0 IIAFRL C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(=O)[O-])cc1)CC2)c1ccc(C(=O)[O-])cc1 ZINC000066156636 563159613 /nfs/dbraw/zinc/15/96/13/563159613.db2.gz YLFVRNLKYCWFNL-INIZCTEOSA-N -2 0 444.487 4.137 1 0 IIAFRL O=C([O-])C(C(=O)[O-])[C@@H](CC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000095575193 563185610 /nfs/dbraw/zinc/18/56/10/563185610.db2.gz NUDJHKMVMBFMOI-AWEZNQCLSA-N -2 0 425.662 4.245 1 0 IIAFRL COc1cccc(-c2ccc3c(c2)C(=O)c2ccccc2[C@H]2[C@@H]3[C@@H](C(=O)[O-])[C@H]2C(=O)[O-])c1 ZINC000029206874 563076421 /nfs/dbraw/zinc/07/64/21/563076421.db2.gz KLCWPVZQNLUMTN-GSPCLOLRSA-N -2 0 428.440 4.189 1 0 IIAFRL CC(C)(C)c1ccc(Cn2c3cccc(N)c3nc2-c2ccc(P(=O)([O-])[O-])o2)cc1 ZINC000045325047 563131029 /nfs/dbraw/zinc/13/10/29/563131029.db2.gz OLNDXYXSLXJGLB-UHFFFAOYSA-N -2 0 425.425 4.027 1 0 IIAFRL CCCc1cccc(Oc2cccc(CCC[C@H]([P@@](=O)([O-])O)S(=O)(=O)[O-])c2)c1 ZINC000013746402 563003987 /nfs/dbraw/zinc/00/39/87/563003987.db2.gz YBCRPMFKNCYMRX-LJQANCHMSA-N -2 0 428.443 4.146 1 0 IIAFRL O=C([O-])C[C@](O)(CSCCCCCSc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000013758192 563004636 /nfs/dbraw/zinc/00/46/36/563004636.db2.gz BUTQIFMFISBJAY-INIZCTEOSA-N -2 0 427.371 4.279 1 0 IIAFRL CCCCOc1ccc2cc(S(=O)(=O)Nc3cc(C(=O)[O-])ccc3C(=O)[O-])ccc2c1 ZINC000072113165 563163538 /nfs/dbraw/zinc/16/35/38/563163538.db2.gz RBRURXXSCSARQO-UHFFFAOYSA-N -2 0 443.477 4.216 1 0 IIAFRL CCCc1ccc(Oc2cccc(CCC[C@H]([P@@](=O)([O-])O)S(=O)(=O)[O-])c2)cc1 ZINC000013746406 563004052 /nfs/dbraw/zinc/00/40/52/563004052.db2.gz VZXRJAJROJABMH-LJQANCHMSA-N -2 0 428.443 4.146 1 0 IIAFRL O=C([O-])Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000026567572 563033189 /nfs/dbraw/zinc/03/31/89/563033189.db2.gz VZFHCXZFFDPNDX-DHIUTWEWSA-N -2 0 445.515 4.445 1 0 IIAFRL O=C([O-])c1cccc(Cc2cc(Cl)cc(Cc3cccc(C(=O)[O-])c3O)c2O)c1O ZINC000027084188 563039083 /nfs/dbraw/zinc/03/90/83/563039083.db2.gz RSSSYEYUHBTSFJ-UHFFFAOYSA-N -2 0 428.824 4.035 1 0 IIAFRL CC(C)Cn1c(-c2ccc(P(=O)([O-])[O-])o2)nc2c1c(-c1ccc(F)cc1)cc(F)c2N ZINC000045283917 563127975 /nfs/dbraw/zinc/12/79/75/563127975.db2.gz AMNQNFURSAYTTH-UHFFFAOYSA-N -2 0 447.378 4.283 1 0 IIAFRL O=C([O-])Cc1ccc(-c2ccc(NC(=O)c3nnc([N-]c4ccccc4F)o3)cc2)cc1 ZINC000084728929 563178465 /nfs/dbraw/zinc/17/84/65/563178465.db2.gz VJNHSQUDOVDULC-UHFFFAOYSA-N -2 0 432.411 4.499 1 0 IIAFRL O=P([O-])([O-])C(F)(F)c1ccc(C[C@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000014953433 563015706 /nfs/dbraw/zinc/01/57/06/563015706.db2.gz ZCRYOGHINJUGNK-HXUWFJFHSA-N -2 0 429.363 4.490 1 0 IIAFRL O=[P@@]([O-])(O)[C@H](CCCc1ccc(-c2ccc(-c3ccccn3)cc2)cc1)S(=O)(=O)[O-] ZINC000013746394 563004062 /nfs/dbraw/zinc/00/40/62/563004062.db2.gz KJQOKKXIAMQWBI-NRFANRHFSA-N -2 0 447.449 4.130 1 0 IIAFRL CC(C)c1ccc2c(CCCC(=O)[N-]S(=O)(=O)c3ccccc3)cc(C(=O)[O-])c-2cc1 ZINC000029412659 563079894 /nfs/dbraw/zinc/07/98/94/563079894.db2.gz OMSNLRUOTIMQAS-UHFFFAOYSA-N -2 0 439.533 4.441 1 0 IIAFRL O=C([O-])c1ccccc1Oc1nccnc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000053230812 563141320 /nfs/dbraw/zinc/14/13/20/563141320.db2.gz YLEICNORUHBECR-UHFFFAOYSA-N -2 0 440.264 4.075 1 0 IIAFRL O=C([O-])c1cc2nc(-c3ccc(OCc4ccccc4)cc3)c(CC3CCC3)c(=O)n2[n-]1 ZINC000034820363 563088032 /nfs/dbraw/zinc/08/80/32/563088032.db2.gz TUQSMILFVUJULN-UHFFFAOYSA-N -2 0 429.476 4.309 1 0 IIAFRL Nc1cccc2c1nc(-c1ccc(P(=O)([O-])[O-])o1)n2Cc1ccc(-c2ccccc2)cc1 ZINC000045286266 563128247 /nfs/dbraw/zinc/12/82/47/563128247.db2.gz LLQDYJGVVIZDCK-UHFFFAOYSA-N -2 0 445.415 4.397 1 0 IIAFRL CCCC(=O)N(Cc1ccc(-c2ccccc2-c2nc(=O)o[n-]2)cc1)[C@H](C(=O)[O-])C(C)C ZINC000084596984 563174142 /nfs/dbraw/zinc/17/41/42/563174142.db2.gz SZMAETHEUHBGME-NRFANRHFSA-N -2 0 437.496 4.347 1 0 IIAFRL O=C([O-])C[C@](O)(CSCCCCCCc1ccccc1Cc1ccccc1)C(=O)[O-] ZINC000013758308 563004728 /nfs/dbraw/zinc/00/47/28/563004728.db2.gz QPLDUSVASGSHTH-DEOSSOPVSA-N -2 0 430.566 4.404 1 0 IIAFRL CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])c(O)c1 ZINC000013831908 563011231 /nfs/dbraw/zinc/01/12/31/563011231.db2.gz NAXATXQGKODINZ-LFIBNONCSA-N -2 0 440.521 4.450 1 0 IIAFRL COc1ccc(-c2ccc3c(c2)C(=O)c2ccccc2[C@H]2[C@@H]3[C@@H](C(=O)[O-])[C@H]2C(=O)[O-])cc1 ZINC000029204638 563076437 /nfs/dbraw/zinc/07/64/37/563076437.db2.gz NWZLYDCUPZYBAX-GSPCLOLRSA-N -2 0 428.440 4.189 1 0 IIAFRL COc1ccccc1-c1ccc2c(c1)C(=O)c1ccccc1[C@H]1[C@@H]2[C@@H](C(=O)[O-])[C@H]1C(=O)[O-] ZINC000029205851 563076444 /nfs/dbraw/zinc/07/64/44/563076444.db2.gz OMXFCSAUSDBHBL-GSPCLOLRSA-N -2 0 428.440 4.189 1 0 IIAFRL COc1ccc(/C=C\c2cc(Br)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-] ZINC000034638385 563086716 /nfs/dbraw/zinc/08/67/16/563086716.db2.gz BAUSCMYWZGBDDU-PLNGDYQASA-N -2 0 445.202 4.117 1 0 IIAFRL O=P([O-])([O-])OCc1cc(Cl)ccc1-c1noc(-c2occc2Br)n1 ZINC000042966599 563116252 /nfs/dbraw/zinc/11/62/52/563116252.db2.gz UKGQKRWAXMLROZ-UHFFFAOYSA-N -2 0 435.554 4.022 1 0 IIAFRL Cc1cc(S(=O)(=O)[N-]c2nc(Nc3ccc(Cl)cc3)nn2C)c([S-])cc1Cl ZINC000001645187 562923627 /nfs/dbraw/zinc/92/36/27/562923627.db2.gz FKUHOJKFNCKTKN-UHFFFAOYSA-N -2 0 444.369 4.263 1 0 IIAFRL CCCc1ccccc1Oc1cccc(CCC[C@H]([P@@](=O)([O-])O)S(=O)(=O)[O-])c1 ZINC000013746398 563004029 /nfs/dbraw/zinc/00/40/29/563004029.db2.gz RHXFISMHZWCAPB-LJQANCHMSA-N -2 0 428.443 4.146 1 0 IIAFRL C/C(Br)=C\CC/C(C)=C/CC(C)(C)/C=C/C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000028878932 563067784 /nfs/dbraw/zinc/06/77/84/563067784.db2.gz NGBRGQKQUDYHMS-HNUWJMHESA-N -2 0 444.366 4.418 1 0 IIAFRL COc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[n-]2)cc1 ZINC000029559926 563082279 /nfs/dbraw/zinc/08/22/79/563082279.db2.gz YWPWTUFGPHTUPP-UHFFFAOYSA-N -2 0 442.431 4.214 1 0 IIAFRL O=C([O-])c1cc(O)c2cc(NC(=O)Nc3ccc4cc(C(=O)[O-])cc(O)c4c3)ccc2c1 ZINC000095571821 563184608 /nfs/dbraw/zinc/18/46/08/563184608.db2.gz SIWVJBJPYHPOMC-UHFFFAOYSA-N -2 0 432.388 4.445 1 0 IIAFRL O=c1oc2ccccc2c([O-])c1Cc1cccc(Cc2c([O-])c3ccccc3oc2=O)c1 ZINC000001650471 562923750 /nfs/dbraw/zinc/92/37/50/562923750.db2.gz VQPZELLOLFSBTE-UHFFFAOYSA-N -2 0 426.424 4.492 1 0 IIAFRL CCCCc1ncc(CN(CC(=O)[O-])Cc2cccs2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000026477553 563032231 /nfs/dbraw/zinc/03/22/31/563032231.db2.gz RMILZCYRICPGJD-UHFFFAOYSA-N -2 0 441.553 4.121 1 0 IIAFRL CC(C)(C)c1ccc(Oc2cccc([C@H]3SCC(=O)N3[C@@H](CC(=O)[O-])C(=O)[O-])c2)cc1 ZINC000027842997 563047225 /nfs/dbraw/zinc/04/72/25/563047225.db2.gz UHVSLERTCWDQPU-GHTZIAJQSA-N -2 0 443.521 4.278 1 0 IIAFRL CNc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[n-]2)cc1 ZINC000029559934 563082296 /nfs/dbraw/zinc/08/22/96/563082296.db2.gz WFJHFWZQMPSBNU-UHFFFAOYSA-N -2 0 441.447 4.247 1 0 IIAFRL O=C([O-])C[C@](O)(C[C@@H](O)CCCCC[C@H]1c2ccccc2-c2cc(Cl)ccc21)C(=O)[O-] ZINC000095553969 563181133 /nfs/dbraw/zinc/18/11/33/563181133.db2.gz NWMCGXXCROFMNW-READRUSDSA-N -2 0 446.927 4.444 1 0 IIAFRL C[C@H](CC(=O)[O-])[C@]1(C)CC=C2C(C(=O)[O-])=C(C[C@]34CC[C@H](O3)C(C)(C)C4)C[C@@H](O)[C@]21C ZINC000004097782 560194976 /nfs/dbraw/zinc/19/49/76/560194976.db2.gz JVZMODMXLQSGPI-MKBZWPJDSA-N -2 0 432.557 4.324 1 0 in-vitro IIAFRL O=C([O-])C[C@@](O)(CSCCCCCSc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000013758189 563004592 /nfs/dbraw/zinc/00/45/92/563004592.db2.gz BUTQIFMFISBJAY-MRXNPFEDSA-N -2 0 427.371 4.279 1 0 IIAFRL O=C([O-])c1sc(-c2ccccc2)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000028390263 563054352 /nfs/dbraw/zinc/05/43/52/563054352.db2.gz POQLKLBEPAFHSO-UHFFFAOYSA-N -2 0 428.413 4.328 1 0 IIAFRL O=C([O-])CC[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1nc(CC(=O)[O-])cs1 ZINC000029308711 563077519 /nfs/dbraw/zinc/07/75/19/563077519.db2.gz OGPBYZWYDYTJKK-SFHVURJKSA-N -2 0 438.505 4.099 1 0 IIAFRL O=C([O-])C[C@H](O)C[P@@](=O)([O-])CCc1c(Cl)cc(Cl)cc1OCc1ccccc1 ZINC000029333572 563078179 /nfs/dbraw/zinc/07/81/79/563078179.db2.gz XKZCNQAYFRBCKR-HNNXBMFYSA-N -2 0 447.251 4.221 1 0 in-vitro IIAFRL Cn1c2ccccc2c2c1C(=O)c1sc(C(=O)[O-])cc1[C@]2(C)c1cccc(CC(=O)[O-])c1 ZINC000040641539 563105727 /nfs/dbraw/zinc/10/57/27/563105727.db2.gz KQQIIIJVHSIPAO-VWLOTQADSA-N -2 0 445.496 4.464 1 0 IIAFRL O=C([O-])c1ccccc1C(=O)NCCOC(=S)[N-]c1ccc(Cl)c(Cl)c1Cl ZINC000040943201 563113572 /nfs/dbraw/zinc/11/35/72/563113572.db2.gz HSAHBSFCBZFIMI-UHFFFAOYSA-N -2 0 447.727 4.488 1 0 IIAFRL CC(C)Cn1c(-c2ccc(P(=O)([O-])[O-])o2)nc2c1c(CCC(C)(C)C)cc(F)c2N ZINC000045335281 563131289 /nfs/dbraw/zinc/13/12/89/563131289.db2.gz FKNDRSSCPBIISY-UHFFFAOYSA-N -2 0 437.452 4.455 1 0 IIAFRL Nc1cccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)c1 ZINC000029059030 563073579 /nfs/dbraw/zinc/07/35/79/563073579.db2.gz BQPAIVOCCIJWHI-UHFFFAOYSA-N -2 0 427.412 4.073 1 0 IIAFRL O=C([O-])c1ccc(Oc2cccc(F)c2NC(=O)c2cc(Cl)ccn2)cc1C(=O)[O-] ZINC000013587610 562995790 /nfs/dbraw/zinc/99/57/90/562995790.db2.gz PYDCBYWMWBYISI-UHFFFAOYSA-N -2 0 430.775 4.315 1 0 IIAFRL O=[P@@]([O-])(O)[C@@H](CCCc1ccc(-c2ccc(-c3ccccn3)cc2)cc1)S(=O)(=O)[O-] ZINC000013746392 563004046 /nfs/dbraw/zinc/00/40/46/563004046.db2.gz KJQOKKXIAMQWBI-OAQYLSRUSA-N -2 0 447.449 4.130 1 0 IIAFRL CCCCc1ncc(CN(CC(=O)[O-])Cc2ccccc2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000026471580 563032115 /nfs/dbraw/zinc/03/21/15/563032115.db2.gz HAXZXSDIJBHNBI-UHFFFAOYSA-N -2 0 435.524 4.059 1 0 IIAFRL CC(C)Cn1c(-c2ccc(P(=O)([O-])[O-])o2)nc2c1c(-c1ccccc1)cc(F)c2N ZINC000045258259 563127494 /nfs/dbraw/zinc/12/74/94/563127494.db2.gz LXNILWSFMKYWNX-UHFFFAOYSA-N -2 0 429.388 4.144 1 0 IIAFRL O=C([O-])C(C(=O)[O-])[C@H](CC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000095575192 563185607 /nfs/dbraw/zinc/18/56/07/563185607.db2.gz NUDJHKMVMBFMOI-CQSZACIVSA-N -2 0 425.662 4.245 1 0 IIAFRL CC(C)(O)CCc1c([O-])c2c(O)c(-c3cc4c(cc3O)OC(C)(C)C=C4)coc-2cc1=O ZINC000014558335 291378798 /nfs/dbraw/zinc/37/87/98/291378798.db2.gz KGYHISLEEHDLNF-UHFFFAOYSA-N -2 0 438.476 4.465 1 0 biogenic,in-vitro IIAFRL O=P([O-])([O-])C(F)(F)c1ccc(C[C@@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025996709 563028174 /nfs/dbraw/zinc/02/81/74/563028174.db2.gz ZCRYOGHINJUGNK-FQEVSTJZSA-N -2 0 429.363 4.490 1 0 IIAFRL Cn1c2ccccc2c2c1C(=O)c1sc(C(=O)[O-])cc1[C@@]2(C)c1cccc(CC(=O)[O-])c1 ZINC000040641541 563105764 /nfs/dbraw/zinc/10/57/64/563105764.db2.gz KQQIIIJVHSIPAO-RUZDIDTESA-N -2 0 445.496 4.464 1 0 IIAFRL Nc1ccc(Oc2cccc(CC(=O)[O-])c2)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000045255401 563127247 /nfs/dbraw/zinc/12/72/47/563127247.db2.gz KJAGTNQZIYPSQP-UHFFFAOYSA-N -2 0 432.885 4.142 1 0 IIAFRL O=C([O-])c1ccc(Oc2ccc(F)cc2NC(=O)c2cc(Cl)ccn2)cc1C(=O)[O-] ZINC000013587613 562995781 /nfs/dbraw/zinc/99/57/81/562995781.db2.gz JIUFMEWGZOGTDZ-UHFFFAOYSA-N -2 0 430.775 4.315 1 0 IIAFRL CCCc1ccc(Oc2cccc(CCC[C@@H]([P@@](=O)([O-])O)S(=O)(=O)[O-])c2)cc1 ZINC000013746404 563004024 /nfs/dbraw/zinc/00/40/24/563004024.db2.gz VZXRJAJROJABMH-IBGZPJMESA-N -2 0 428.443 4.146 1 0 IIAFRL O=C([O-])c1cccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c([O-])c3ncccc32)c1 ZINC000040836478 563107341 /nfs/dbraw/zinc/10/73/41/563107341.db2.gz OYJPDIBLEVFXFO-UHFFFAOYSA-N -2 0 442.406 4.481 1 0 IIAFRL CCCc1cccc(Oc2cccc(CCC[C@@H]([P@@](=O)([O-])O)S(=O)(=O)[O-])c2)c1 ZINC000013746400 563003993 /nfs/dbraw/zinc/00/39/93/563003993.db2.gz YBCRPMFKNCYMRX-IBGZPJMESA-N -2 0 428.443 4.146 1 0 IIAFRL CC(C)(C)c1ccc(Oc2cccc(CCC[C@H]([P@@](=O)([O-])O)S(=O)(=O)[O-])c2)cc1 ZINC000040405977 563101272 /nfs/dbraw/zinc/10/12/72/563101272.db2.gz VWAIVAJKCICCON-LJQANCHMSA-N -2 0 442.470 4.491 1 0 IIAFRL O=C([O-])Cc1cccc(-c2ccc(NC(=O)c3nnc([N-]c4ccccc4F)o3)cc2)c1 ZINC000084728927 563178328 /nfs/dbraw/zinc/17/83/28/563178328.db2.gz MLUXMNCPCSFOHY-UHFFFAOYSA-N -2 0 432.411 4.499 1 0 IIAFRL O=c1oc2ccccc2c([O-])c1Cc1ccccc1Cc1c([O-])c2ccccc2oc1=O ZINC000001650470 562923791 /nfs/dbraw/zinc/92/37/91/562923791.db2.gz WFXYWCUBQCXIPV-UHFFFAOYSA-N -2 0 426.424 4.492 1 0 IIAFRL O=C([O-])CC[C@@H](C[P@@](=O)([O-])Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[O-] ZINC000013470269 562987696 /nfs/dbraw/zinc/98/76/96/562987696.db2.gz NABFGFPVXGGGSD-VIFPVBQESA-N -3 0 436.241 4.060 1 0 IIAFRL