smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncc(NC(C)=O)cc1C(=O)[O-] ZINC000013832840 563000003 /nfs/dbraw/zinc/00/00/03/563000003.db2.gz KTKNZEQSZZBEJN-UHFFFAOYSA-N -2 3 471.521 4.002 1 0 JIAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncc(NC(C)=O)cc1C(=O)[O-] ZINC000013832840 563000005 /nfs/dbraw/zinc/00/00/05/563000005.db2.gz KTKNZEQSZZBEJN-UHFFFAOYSA-N -2 3 471.521 4.002 1 0 JIAFHL CCCc1nc(-n2cccc2C=O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832372 562999719 /nfs/dbraw/zinc/99/97/19/562999719.db2.gz ARRMWIVDLZMNDS-UHFFFAOYSA-N -2 3 481.516 4.032 1 0 JIAFHL CCCc1nc(-n2cccc2C=O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832372 562999720 /nfs/dbraw/zinc/99/97/20/562999720.db2.gz ARRMWIVDLZMNDS-UHFFFAOYSA-N -2 3 481.516 4.032 1 0 JIAFHL Cc1cc(O)cc2c1[C@@H]1O[C@@](C)(Cc3cc4c(c([O-])c31)C(=O)c1c(O)cc([O-])cc1C4(C)C)O2 ZINC000000598560 562918435 /nfs/dbraw/zinc/91/84/35/562918435.db2.gz MDUGEFRGUDVHQH-BDYUSTAISA-N -2 3 460.482 4.458 1 0 in-vitro JIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2ccc(C(=O)[O-])nc21 ZINC000001537676 562920681 /nfs/dbraw/zinc/92/06/81/562920681.db2.gz BSIBQJVOGKCIEL-UHFFFAOYSA-N -2 3 480.532 4.377 1 0 JIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2ccc(C(=O)[O-])nc21 ZINC000001537676 562920682 /nfs/dbraw/zinc/92/06/82/562920682.db2.gz BSIBQJVOGKCIEL-UHFFFAOYSA-N -2 3 480.532 4.377 1 0 JIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nnc(Cl)cc1C(=O)[O-] ZINC000013832810 562999947 /nfs/dbraw/zinc/99/99/47/562999947.db2.gz FNSDRKQZZXFOGK-UHFFFAOYSA-N -2 3 463.929 4.482 1 0 JIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nnc(Cl)cc1C(=O)[O-] ZINC000013832810 562999948 /nfs/dbraw/zinc/99/99/48/562999948.db2.gz FNSDRKQZZXFOGK-UHFFFAOYSA-N -2 3 463.929 4.482 1 0 JIAFHL CCCc1ncc(C(=O)[O-])c(N(CCC)Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)n1 ZINC000013832801 562999951 /nfs/dbraw/zinc/99/99/51/562999951.db2.gz YRQDRJBLWGLYLW-UHFFFAOYSA-N -2 3 457.538 4.391 1 0 JIAFHL CCCc1ncc(C(=O)[O-])c(N(CCC)Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)n1 ZINC000013832801 562999952 /nfs/dbraw/zinc/99/99/52/562999952.db2.gz YRQDRJBLWGLYLW-UHFFFAOYSA-N -2 3 457.538 4.391 1 0 JIAFHL Cc1ccccc1-c1ccc(CCOc2ccc(NC(=O)[C@@](C)(N)COP(=O)([O-])[O-])cc2)cc1 ZINC000040915511 563155492 /nfs/dbraw/zinc/15/54/92/563155492.db2.gz WLWWQFLRNKBLQM-VWLOTQADSA-N -2 3 484.489 4.049 1 0 JIAFHL CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)[C@@](O)(CC(=O)[O-])CCCC2 ZINC000029393867 563102018 /nfs/dbraw/zinc/10/20/18/563102018.db2.gz KEBWZNUGMFJSIR-MHZLTWQESA-N -2 3 486.576 4.120 1 0 JIAFHL CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)[C@@](O)(CC(=O)[O-])CCCC2 ZINC000029393867 563102019 /nfs/dbraw/zinc/10/20/19/563102019.db2.gz KEBWZNUGMFJSIR-MHZLTWQESA-N -2 3 486.576 4.120 1 0 JIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nnn(CCCC)c1C(=O)[O-] ZINC000029414422 563103604 /nfs/dbraw/zinc/10/36/04/563103604.db2.gz ZREMJTMYZZQXII-UHFFFAOYSA-N -2 3 474.569 4.430 1 0 JIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nnn(CCCC)c1C(=O)[O-] ZINC000029414422 563103606 /nfs/dbraw/zinc/10/36/06/563103606.db2.gz ZREMJTMYZZQXII-UHFFFAOYSA-N -2 3 474.569 4.430 1 0 JIAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@@H]2Cc2ccc(O)cc2)cc1[O-] ZINC000013760682 562989479 /nfs/dbraw/zinc/98/94/79/562989479.db2.gz WOFBHAKTZOZODW-IVZQSRNASA-N -4 3 492.480 4.006 1 0 JIAFHL CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)[C@](O)(CC(=O)[O-])CCCC2 ZINC000029393864 563101920 /nfs/dbraw/zinc/10/19/20/563101920.db2.gz KEBWZNUGMFJSIR-HHHXNRCGSA-N -2 3 486.576 4.120 1 0 JIAFHL CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)[C@](O)(CC(=O)[O-])CCCC2 ZINC000029393864 563101922 /nfs/dbraw/zinc/10/19/22/563101922.db2.gz KEBWZNUGMFJSIR-HHHXNRCGSA-N -2 3 486.576 4.120 1 0 JIAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(Cl)c4)c3[O-])nc2c1 ZINC000014956893 563007794 /nfs/dbraw/zinc/00/77/94/563007794.db2.gz FXBYCOIBSNRTHQ-INIZCTEOSA-N -2 3 478.892 4.183 1 0 JIAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(Cl)c4)c3[O-])[nH]c2c1 ZINC000014956893 563007795 /nfs/dbraw/zinc/00/77/95/563007795.db2.gz FXBYCOIBSNRTHQ-INIZCTEOSA-N -2 3 478.892 4.183 1 0 JIAFHL C[C@](N)(COP(=O)([O-])[O-])c1nc(-c2ccc(OCCCCCc3ccccc3)cc2)c[nH]1 ZINC000040394965 563138917 /nfs/dbraw/zinc/13/89/17/563138917.db2.gz MJFHVHNIHASYLI-QHCPKHFHSA-N -2 3 459.483 4.152 1 0 JIAFHL C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)([O-])[C@@H](N)c1ccccc1)C(=O)[O-] ZINC000013558521 562974378 /nfs/dbraw/zinc/97/43/78/562974378.db2.gz NCJYNTULOJIUPY-NTUVXCKYSA-N -2 3 480.501 4.030 1 0 JIAFHL CCCc1nc2c(n1Cc1ccc(-n3cccc3-c3nnn[n-]3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029391553 563101793 /nfs/dbraw/zinc/10/17/93/563101793.db2.gz MHLMVIIDOZELAA-OBGWFSINSA-N -2 3 457.538 4.049 1 0 JIAFHL CCCc1nc2c(n1Cc1ccc(-n3cccc3-c3nn[n-]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029391553 563101795 /nfs/dbraw/zinc/10/17/95/563101795.db2.gz MHLMVIIDOZELAA-OBGWFSINSA-N -2 3 457.538 4.049 1 0 JIAFHL O=P([O-])([O-])[C@@H](CCCc1cccc(Oc2ccccc2C(F)(F)F)c1)S(=O)(=O)[O-] ZINC000040914499 563155215 /nfs/dbraw/zinc/15/52/15/563155215.db2.gz VSNCPMXLRLQUNA-MRXNPFEDSA-N -3 3 454.359 4.212 1 0 JIAFHL CO[C@@H]1Oc2c([O-])c(Br)cc3c2-c2c1cc(Br)c([O-])c2O[C@H]3OC ZINC000014825863 563006448 /nfs/dbraw/zinc/00/64/48/563006448.db2.gz IBOLQTVCOMGQKN-HZPDHXFCSA-N -2 3 460.074 4.365 1 0 JIAFHL Cc1cc(C)cc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])c1 ZINC000014956843 563007610 /nfs/dbraw/zinc/00/76/10/563007610.db2.gz UVIJWRMLDILQQM-GOSISDBHSA-N -2 3 472.501 4.146 1 0 JIAFHL Cc1cc(C)cc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2[O-])c1 ZINC000014956843 563007612 /nfs/dbraw/zinc/00/76/12/563007612.db2.gz UVIJWRMLDILQQM-GOSISDBHSA-N -2 3 472.501 4.146 1 0 JIAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2Cc2ccc(O)cc2)cc1[O-] ZINC000002002058 562924409 /nfs/dbraw/zinc/92/44/09/562924409.db2.gz WOFBHAKTZOZODW-OYHNWAKOSA-N -4 3 492.480 4.006 1 0 JIAFHL CCCc1nc(C(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013833907 563000613 /nfs/dbraw/zinc/00/06/13/563000613.db2.gz VDRAEBDTPFEPFP-UHFFFAOYSA-N -2 3 456.428 4.448 1 0 JIAFHL CCCc1nc(C(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013833907 563000615 /nfs/dbraw/zinc/00/06/15/563000615.db2.gz VDRAEBDTPFEPFP-UHFFFAOYSA-N -2 3 456.428 4.448 1 0 JIAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@@H]2Cc2ccc(O)cc2)cc1[O-] ZINC000003929208 562930060 /nfs/dbraw/zinc/93/00/60/562930060.db2.gz WOFBHAKTZOZODW-QRQCRPRQSA-N -4 3 492.480 4.006 1 0 JIAFHL CCc1c(CC(N)=O)c2cc(OCCCP(=O)([O-])[O-])c(C(C)C)cc2n1Cc1ccccc1 ZINC000013446181 562964127 /nfs/dbraw/zinc/96/41/27/562964127.db2.gz LBUQQWMQJWZCFC-UHFFFAOYSA-N -2 3 472.522 4.350 1 0 JIAFHL Cc1ncc(C(=O)[O-])c(N(CCC(C)C)Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)n1 ZINC000013832798 563000035 /nfs/dbraw/zinc/00/00/35/563000035.db2.gz VGGNQCASTVNNGE-UHFFFAOYSA-N -2 3 457.538 4.383 1 0 JIAFHL Cc1ncc(C(=O)[O-])c(N(CCC(C)C)Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)n1 ZINC000013832798 563000037 /nfs/dbraw/zinc/00/00/37/563000037.db2.gz VGGNQCASTVNNGE-UHFFFAOYSA-N -2 3 457.538 4.383 1 0 JIAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccc(F)c(Cl)c4)c3[O-])nc2c1 ZINC000014956955 563007814 /nfs/dbraw/zinc/00/78/14/563007814.db2.gz APQDQWINBMDYJM-CQSZACIVSA-N -2 3 496.882 4.322 1 0 JIAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccc(F)c(Cl)c4)c3[O-])[nH]c2c1 ZINC000014956955 563007815 /nfs/dbraw/zinc/00/78/15/563007815.db2.gz APQDQWINBMDYJM-CQSZACIVSA-N -2 3 496.882 4.322 1 0 JIAFHL CCCNc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001555099 562921476 /nfs/dbraw/zinc/92/14/76/562921476.db2.gz YJCGBKXKHUBCDM-UHFFFAOYSA-N -2 3 453.506 4.452 1 0 JIAFHL CCCNc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001555099 562921477 /nfs/dbraw/zinc/92/14/77/562921477.db2.gz YJCGBKXKHUBCDM-UHFFFAOYSA-N -2 3 453.506 4.452 1 0 JIAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccc(Cl)cc4)c3[O-])nc2c1 ZINC000014957038 563007739 /nfs/dbraw/zinc/00/77/39/563007739.db2.gz DKGHIUFVWYTNAF-INIZCTEOSA-N -2 3 478.892 4.183 1 0 JIAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccc(Cl)cc4)c3[O-])[nH]c2c1 ZINC000014957038 563007742 /nfs/dbraw/zinc/00/77/42/563007742.db2.gz DKGHIUFVWYTNAF-INIZCTEOSA-N -2 3 478.892 4.183 1 0 JIAFHL CCc1nc2ccc(C(=O)[O-])cc2c(NCc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)n1 ZINC000029463190 563103955 /nfs/dbraw/zinc/10/39/55/563103955.db2.gz OZNWEMSPQMHXRA-UHFFFAOYSA-N -2 3 451.490 4.350 1 0 JIAFHL CCc1nc2ccc(C(=O)[O-])cc2c(NCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)n1 ZINC000029463190 563103956 /nfs/dbraw/zinc/10/39/56/563103956.db2.gz OZNWEMSPQMHXRA-UHFFFAOYSA-N -2 3 451.490 4.350 1 0 JIAFHL C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)([O-])[C@H](N)c1ccccc1)C(=O)[O-] ZINC000013807150 562995363 /nfs/dbraw/zinc/99/53/63/562995363.db2.gz NCJYNTULOJIUPY-GLYQVZKVSA-N -2 3 480.501 4.030 1 0 JIAFHL CCN(C)c1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832285 562999596 /nfs/dbraw/zinc/99/95/96/562999596.db2.gz PDXMIINMRWDBPX-UHFFFAOYSA-N -2 3 453.506 4.086 1 0 JIAFHL CCN(C)c1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832285 562999597 /nfs/dbraw/zinc/99/95/97/562999597.db2.gz PDXMIINMRWDBPX-UHFFFAOYSA-N -2 3 453.506 4.086 1 0 JIAFHL CSCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832275 562999656 /nfs/dbraw/zinc/99/96/56/562999656.db2.gz IDRZSTKMYPFCMF-UHFFFAOYSA-N -2 3 456.531 4.493 1 0 JIAFHL CSCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832275 562999657 /nfs/dbraw/zinc/99/96/57/562999657.db2.gz IDRZSTKMYPFCMF-UHFFFAOYSA-N -2 3 456.531 4.493 1 0 JIAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(Cl)c4)c3[O-])nc2c1 ZINC000014956889 563007754 /nfs/dbraw/zinc/00/77/54/563007754.db2.gz FXBYCOIBSNRTHQ-MRXNPFEDSA-N -2 3 478.892 4.183 1 0 JIAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(Cl)c4)c3[O-])[nH]c2c1 ZINC000014956889 563007755 /nfs/dbraw/zinc/00/77/55/563007755.db2.gz FXBYCOIBSNRTHQ-MRXNPFEDSA-N -2 3 478.892 4.183 1 0 JIAFHL O=P([O-])([O-])[C@@H](CCCc1cccc(Oc2ccc(-c3ccco3)cc2)c1)S(=O)(=O)[O-] ZINC000040951941 563159781 /nfs/dbraw/zinc/15/97/81/563159781.db2.gz LWPTUYFIMMGMEV-HXUWFJFHSA-N -3 3 452.421 4.453 1 0 JIAFHL Cc1cc(NC(=O)[C@@](C)(N)COP(=O)([O-])[O-])ccc1OCCc1ccc(-c2ccccc2)cc1 ZINC000049087934 563201605 /nfs/dbraw/zinc/20/16/05/563201605.db2.gz UMJJDEOZEVVCOC-VWLOTQADSA-N -2 3 484.489 4.049 1 0 JIAFHL O=c1c(O)c(-c2ccc([O-])c(Cc3ccccc3)c2)oc2cc([O-])c3c(c12)O[C@H](CCO)CC3 ZINC000085569457 291529668 /nfs/dbraw/zinc/52/96/68/291529668.db2.gz LKNISUUTDKROAW-SFHVURJKSA-N -2 3 460.482 4.244 1 0 biogenic,in-vitro JIAFHL CCOCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832274 562999543 /nfs/dbraw/zinc/99/95/43/562999543.db2.gz MTJBIGUGKLTAJV-UHFFFAOYSA-N -2 3 454.490 4.166 1 0 JIAFHL CCOCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832274 562999545 /nfs/dbraw/zinc/99/95/45/562999545.db2.gz MTJBIGUGKLTAJV-UHFFFAOYSA-N -2 3 454.490 4.166 1 0 JIAFHL Cc1cc(C)cc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])c1 ZINC000014956847 563007632 /nfs/dbraw/zinc/00/76/32/563007632.db2.gz UVIJWRMLDILQQM-SFHVURJKSA-N -2 3 472.501 4.146 1 0 JIAFHL Cc1cc(C)cc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2[O-])c1 ZINC000014956847 563007633 /nfs/dbraw/zinc/00/76/33/563007633.db2.gz UVIJWRMLDILQQM-SFHVURJKSA-N -2 3 472.501 4.146 1 0 JIAFHL O=C([O-])c1c([N-]S(=O)(=O)c2ccc(F)cc2/C=C\CN2CCCC2)ccc2c1CCCC2 ZINC000014964886 563008935 /nfs/dbraw/zinc/00/89/35/563008935.db2.gz BLBLUAHDQGANFH-ALCCZGGFSA-N -2 3 458.555 4.313 1 0 JIAFHL O=P([O-])([O-])[C@H](CCCc1cccc(Oc2ccccc2C(F)(F)F)c1)S(=O)(=O)[O-] ZINC000040914497 563155190 /nfs/dbraw/zinc/15/51/90/563155190.db2.gz VSNCPMXLRLQUNA-INIZCTEOSA-N -3 3 454.359 4.212 1 0 JIAFHL O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCN(CCC(c1ccccc1)c1ccccc1)C2 ZINC000013491493 562969502 /nfs/dbraw/zinc/96/95/02/562969502.db2.gz CLBREHDDXLKGOB-UHFFFAOYSA-N -2 3 464.543 4.050 1 0 JIAFHL CCCc1nc(CCC)n2[n-]c(=O)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013737978 562986430 /nfs/dbraw/zinc/98/64/30/562986430.db2.gz NCNVKRZFAAPLCX-UHFFFAOYSA-N -2 3 454.538 4.173 1 0 JIAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccc(F)c(Cl)c4)c3[O-])nc2c1 ZINC000014956959 563007826 /nfs/dbraw/zinc/00/78/26/563007826.db2.gz APQDQWINBMDYJM-AWEZNQCLSA-N -2 3 496.882 4.322 1 0 JIAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccc(F)c(Cl)c4)c3[O-])[nH]c2c1 ZINC000014956959 563007827 /nfs/dbraw/zinc/00/78/27/563007827.db2.gz APQDQWINBMDYJM-AWEZNQCLSA-N -2 3 496.882 4.322 1 0 JIAFHL O=P([O-])([O-])C(O)(CCc1ccc(-c2cccc3c4ccccc4oc32)cc1)P(=O)([O-])[O-] ZINC000029057061 563093664 /nfs/dbraw/zinc/09/36/64/563093664.db2.gz YHZALQRWQQMCMX-UHFFFAOYSA-N -4 3 462.331 4.187 1 0 JIAFHL O=P([O-])([O-])[C@H](CCCc1cccc(Oc2cccc(C(F)(F)F)c2)c1)S(=O)(=O)[O-] ZINC000040402951 563139652 /nfs/dbraw/zinc/13/96/52/563139652.db2.gz JBWQGUWJCLXCOF-INIZCTEOSA-N -3 3 454.359 4.212 1 0 JIAFHL O=P([O-])([O-])[C@@H](CCCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)[O-] ZINC000040864457 563150781 /nfs/dbraw/zinc/15/07/81/563150781.db2.gz RBZBSPQWOCZFEJ-MRXNPFEDSA-N -3 3 454.359 4.212 1 0 JIAFHL C[C@](N)(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCCc2ccc(-c3ccccc3)cc2)cc1 ZINC000040897971 563154249 /nfs/dbraw/zinc/15/42/49/563154249.db2.gz TXFZSDIRXYGOOU-VWLOTQADSA-N -2 3 484.489 4.130 1 0 JIAFHL O=P([O-])([O-])[C@H](CCCc1cccc(Oc2ccc(-c3ccco3)cc2)c1)S(=O)(=O)[O-] ZINC000040951939 563159727 /nfs/dbraw/zinc/15/97/27/563159727.db2.gz LWPTUYFIMMGMEV-FQEVSTJZSA-N -3 3 452.421 4.453 1 0 JIAFHL O=P([O-])([O-])[C@@H](CCCc1cccc(Oc2cccc(C(F)(F)F)c2)c1)S(=O)(=O)[O-] ZINC000040402954 563139660 /nfs/dbraw/zinc/13/96/60/563139660.db2.gz JBWQGUWJCLXCOF-MRXNPFEDSA-N -3 3 454.359 4.212 1 0 JIAFHL O=P([O-])([O-])C(O)(CCCCn1c2ccccc2c2c1-c1ccccc1SCC2)P(=O)([O-])[O-] ZINC000045496542 563195849 /nfs/dbraw/zinc/19/58/49/563195849.db2.gz CUXGKUZZMJBXED-UHFFFAOYSA-N -4 3 497.446 4.128 1 0 JIAFHL CC(C)Cc1cc(-c2oc3cc([O-])cc(OCCO)c3c(=O)c2O)cc(Cc2cccc(O)c2)c1[O-] ZINC000085569396 291520996 /nfs/dbraw/zinc/52/09/96/291520996.db2.gz ODTNNQWQLHIUTJ-UHFFFAOYSA-N -2 3 492.524 4.443 1 0 biogenic,in-vitro JIAFHL COc1c([O-])c(CCc2ccccc2)c2oc(-c3ccc([O-])cc3)cc(=O)c2c1OCCCO ZINC000085632983 291524773 /nfs/dbraw/zinc/52/47/73/291524773.db2.gz QMMJZVQSVMIGBL-UHFFFAOYSA-N -2 3 462.498 4.426 1 0 biogenic,in-vitro JIAFHL Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2cccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])c2)c1C ZINC000013340738 562962021 /nfs/dbraw/zinc/96/20/21/562962021.db2.gz OKFSVMKBABGRHC-UHFFFAOYSA-N -3 3 488.587 4.220 3 0 JIAFHL CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc2c(c1)Oc1ccccc1C=C2c1nnn[n-]1 ZINC000013742163 562987244 /nfs/dbraw/zinc/98/72/44/562987244.db2.gz WGSANBSCNIOVJF-UHFFFAOYSA-N -2 3 480.484 4.389 1 0 JIAFHL CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc2c(c1)Oc1ccccc1C=C2c1nn[n-]n1 ZINC000013742163 562987246 /nfs/dbraw/zinc/98/72/46/562987246.db2.gz WGSANBSCNIOVJF-UHFFFAOYSA-N -2 3 480.484 4.389 1 0 JIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1OP(=O)([O-])[O-] ZINC000013832860 563000128 /nfs/dbraw/zinc/00/01/28/563000128.db2.gz WNATVHYRFUDNAE-UHFFFAOYSA-N -3 3 480.465 4.207 1 0 JIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1OP(=O)([O-])[O-] ZINC000013832860 563000130 /nfs/dbraw/zinc/00/01/30/563000130.db2.gz WNATVHYRFUDNAE-UHFFFAOYSA-N -3 3 480.465 4.207 1 0 JIAFHL CCCCc1nc2c(n1Cc1ccc(-n3cccc3-c3nnn[n-]3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029390509 563101723 /nfs/dbraw/zinc/10/17/23/563101723.db2.gz RULSCFPHIGQRQC-KNTRCKAVSA-N -2 3 471.565 4.439 1 0 JIAFHL CCCCc1nc2c(n1Cc1ccc(-n3cccc3-c3nn[n-]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029390509 563101725 /nfs/dbraw/zinc/10/17/25/563101725.db2.gz RULSCFPHIGQRQC-KNTRCKAVSA-N -2 3 471.565 4.439 1 0 JIAFHL CCCCc1c(Oc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)nc2c(ccc(N)c2C(=O)[O-])[n+]1[O-] ZINC000013832530 562999772 /nfs/dbraw/zinc/99/97/72/562999772.db2.gz UNYOPZXAPXUAHQ-UHFFFAOYSA-N -2 3 497.515 4.131 1 0 JIAFHL CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)nc2c(ccc(N)c2C(=O)[O-])[n+]1[O-] ZINC000013832530 562999773 /nfs/dbraw/zinc/99/97/73/562999773.db2.gz UNYOPZXAPXUAHQ-UHFFFAOYSA-N -2 3 497.515 4.131 1 0 JIAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccc(Cl)cc4)c3[O-])nc2c1 ZINC000014957034 563007855 /nfs/dbraw/zinc/00/78/55/563007855.db2.gz DKGHIUFVWYTNAF-MRXNPFEDSA-N -2 3 478.892 4.183 1 0 JIAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccc(Cl)cc4)c3[O-])[nH]c2c1 ZINC000014957034 563007856 /nfs/dbraw/zinc/00/78/56/563007856.db2.gz DKGHIUFVWYTNAF-MRXNPFEDSA-N -2 3 478.892 4.183 1 0 JIAFHL COc1cc(-c2nc3sc4cc(C(F)(F)F)ccc4c3c(=O)[n-]2)ccc1OCC(=O)[O-] ZINC000045356626 563192541 /nfs/dbraw/zinc/19/25/41/563192541.db2.gz ZGUJWBYWUFSSOJ-UHFFFAOYSA-N -2 3 450.394 4.296 1 0 JIAFHL Cc1cc(O)cc2c1[C@H]1O[C@](C)(Cc3cc4c(c([O-])c31)C(=O)c1c(O)cc([O-])cc1C4(C)C)O2 ZINC000009574742 562956603 /nfs/dbraw/zinc/95/66/03/562956603.db2.gz MDUGEFRGUDVHQH-XNMGPUDCSA-N -2 3 460.482 4.458 1 0 in-vitro JIAFHL O=P([O-])([O-])[C@H](CCCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)[O-] ZINC000040864453 563150767 /nfs/dbraw/zinc/15/07/67/563150767.db2.gz RBZBSPQWOCZFEJ-INIZCTEOSA-N -3 3 454.359 4.212 1 0 JIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nnn(CC(C)C)c1C(=O)[O-] ZINC000029416447 563103650 /nfs/dbraw/zinc/10/36/50/563103650.db2.gz LTIBWTGQXRKVOU-UHFFFAOYSA-N -2 3 474.569 4.286 1 0 JIAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nnn(CC(C)C)c1C(=O)[O-] ZINC000029416447 563103651 /nfs/dbraw/zinc/10/36/51/563103651.db2.gz LTIBWTGQXRKVOU-UHFFFAOYSA-N -2 3 474.569 4.286 1 0 JIAFHL Cc1cc(C(=O)N2CC(F)(F)C2)ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c([O-])cc1[O-] ZINC000040892134 563153257 /nfs/dbraw/zinc/15/32/57/563153257.db2.gz QUODKSAJAYXMND-QGZVFWFLSA-N -2 3 450.869 4.128 1 0 JIAFHL CC[C@H](O)COc1cc([O-])cc2oc(-c3ccc([O-])c(Cc4cccc(O)c4)c3)c(O)c(=O)c12 ZINC000085569420 560069972 /nfs/dbraw/zinc/06/99/72/560069972.db2.gz IPFXGLZTGNPXCP-KRWDZBQOSA-N -2 3 464.470 4.023 1 0 biogenic,in-vitro JIAFHL CCCc1nc(-n2cccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832355 562999562 /nfs/dbraw/zinc/99/95/62/562999562.db2.gz YWJZFJQBBKDNNH-UHFFFAOYSA-N -2 3 453.506 4.220 1 0 JIAFHL CCCc1nc(-n2cccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832355 562999563 /nfs/dbraw/zinc/99/95/63/562999563.db2.gz YWJZFJQBBKDNNH-UHFFFAOYSA-N -2 3 453.506 4.220 1 0 JIAFHL C[C@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)([O-])[C@H](N)c1ccccc1)C(=O)[O-] ZINC000027100594 563039943 /nfs/dbraw/zinc/03/99/43/563039943.db2.gz NCJYNTULOJIUPY-NWVWQQAFSA-N -2 3 480.501 4.030 1 0 JIAFHL CCCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832281 562999599 /nfs/dbraw/zinc/99/95/99/562999599.db2.gz XZTYHZLGMBRKDV-UHFFFAOYSA-N -2 3 454.490 4.419 1 0 JIAFHL CCCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832281 562999600 /nfs/dbraw/zinc/99/96/00/562999600.db2.gz XZTYHZLGMBRKDV-UHFFFAOYSA-N -2 3 454.490 4.419 1 0 JIAFHL CCCCc1nc(C(C)(C)O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001534600 562920573 /nfs/dbraw/zinc/92/05/73/562920573.db2.gz OJGPFOAJTXHDGB-UHFFFAOYSA-N -2 3 460.538 4.047 1 0 JIAFHL CCCCc1nc(C(C)(C)O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001534600 562920574 /nfs/dbraw/zinc/92/05/74/562920574.db2.gz OJGPFOAJTXHDGB-UHFFFAOYSA-N -2 3 460.538 4.047 1 0 JIAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nc(C(F)(F)F)ncc1C(=O)[O-] ZINC000013832802 562999992 /nfs/dbraw/zinc/99/99/92/562999992.db2.gz MLVRTBMOAVMFSH-UHFFFAOYSA-N -2 3 483.454 4.457 1 0 JIAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nc(C(F)(F)F)ncc1C(=O)[O-] ZINC000013832802 562999994 /nfs/dbraw/zinc/99/99/94/562999994.db2.gz MLVRTBMOAVMFSH-UHFFFAOYSA-N -2 3 483.454 4.457 1 0 JIAFHL Cc1cc(C(=O)N2CC(F)(F)C2)ccc1[C@@H]1CCCN1C(=O)c1cc(Cl)c([O-])cc1[O-] ZINC000040421233 563141546 /nfs/dbraw/zinc/14/15/46/563141546.db2.gz QUODKSAJAYXMND-KRWDZBQOSA-N -2 3 450.869 4.128 1 0 JIAFHL O=c1oc2cc([O-])ccc2c([O-])c1C(c1ccccc1F)c1c([O-])c2ccc([O-])cc2oc1=O ZINC000005835890 562935306 /nfs/dbraw/zinc/93/53/06/562935306.db2.gz CPOUBPAXSCZNDP-UHFFFAOYSA-N -4 3 462.385 4.041 1 0 JIAFHL O=c1oc2cc([O-])ccc2c([O-])c1C(c1ccccc1F)c1c([O-])c2ccc(O)cc2oc1=O ZINC000005835890 562935307 /nfs/dbraw/zinc/93/53/07/562935307.db2.gz CPOUBPAXSCZNDP-UHFFFAOYSA-N -3 3 462.385 4.041 1 0 JIAFHL O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](CCCc1ccccc1F)NCP(=O)([O-])[O-] ZINC000029323150 563100314 /nfs/dbraw/zinc/10/03/14/563100314.db2.gz YFMGMBLHISTYOK-VWLOTQADSA-N -2 3 484.508 4.268 1 0 JIAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@H]2Cc2ccc(O)cc2)cc1[O-] ZINC000029469478 563104431 /nfs/dbraw/zinc/10/44/31/563104431.db2.gz WOFBHAKTZOZODW-NYHFZMIOSA-N -4 3 492.480 4.006 1 0 JIAFHL