smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)Cc1cc(C(N)=O)ccc1Oc1ccc(OC(F)(F)F)cc1 ZINC000000593143 219304864 /nfs/dbraw/zinc/30/48/64/219304864.db2.gz MOEZDBSMUWWXGO-UHFFFAOYSA-N 0 1 354.328 3.538 1 0 FHAFMN O=S(=O)(c1c[nH]c2cccc(CCN3CCCC3)c21)c1ccccc1 ZINC000039829605 205047767 /nfs/dbraw/zinc/04/77/67/205047767.db2.gz GRBCPJNRLNFZRM-UHFFFAOYSA-N 0 1 354.475 3.639 1 0 in-vitro FHAFMN O=C(NC1CC1)c1n[nH]c2cc(-c3ccc(O)cc3)c(Br)cc21 ZINC000040412138 205070598 /nfs/dbraw/zinc/07/05/98/205070598.db2.gz MTNUEJMJUDNRFN-UHFFFAOYSA-N 0 1 372.222 3.590 1 0 FHAFMN C[C@]1(c2ccccc2)CCCN(C(=O)NCCc2ccc3nc[nH]c3c2)C1 ZINC000049014061 205167161 /nfs/dbraw/zinc/16/71/61/205167161.db2.gz GMTQAOXNCHJFPF-QFIPXVFZSA-N 0 1 362.477 3.869 1 0 FHAFMN CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)nn1 ZINC000049089386 205168396 /nfs/dbraw/zinc/16/83/96/205168396.db2.gz PZVTWWKRIHYSCB-KBPBESRZSA-N 0 1 373.382 3.536 1 0 FHAFMN COc1ccc(-c2cc(C(=O)Nc3ccc(NC(C)=O)cc3)[nH]n2)c(C)c1 ZINC000061925557 205289278 /nfs/dbraw/zinc/28/92/78/205289278.db2.gz NBBBVIDNXCIIQY-UHFFFAOYSA-N 0 1 364.405 3.604 3 0 FHAFMN CS(=O)(=O)c1cnc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1 ZINC000064527261 205298424 /nfs/dbraw/zinc/29/84/24/205298424.db2.gz BWABONCEYZCPSJ-UHFFFAOYSA-N 0 1 367.405 3.835 1 0 FHAFMN O=C1c2ccccc2C[C@H]1CCN1CCN(c2ccc(Cl)cc2)CC1 ZINC000169350273 132261743 /nfs/dbraw/zinc/26/17/43/132261743.db2.gz CPFAMVVFLCOFSK-QGZVFWFLSA-N 0 1 354.881 3.907 1 0 FHAFMN CCC[C@H](CC(O)=CC(=O)CCc1ccc(O)c(OC)c1)c1cc[nH]c1 ZINC000085627204 291076488 /nfs/dbraw/zinc/07/64/88/291076488.db2.gz VMCYBZWGMLAIMJ-MRXNPFEDSA-N 0 1 356.442 3.950 1 0 biogenic,in-vitro FHAFMN CCC[C@H](CC(=O)CC(=O)CCc1ccc(O)c(OC)c1)c1cc[nH]c1 ZINC000085627204 291076489 /nfs/dbraw/zinc/07/64/89/291076489.db2.gz VMCYBZWGMLAIMJ-MRXNPFEDSA-N 0 1 356.442 3.950 1 0 biogenic,in-vitro FHAFMN CC(C)[C@](O)(c1c[nH]nn1)c1ccc2cc(OCC(F)(F)F)ccc2c1 ZINC000148507460 206140673 /nfs/dbraw/zinc/14/06/73/206140673.db2.gz LNCAMLLVHZJNDI-GOSISDBHSA-N 0 1 365.355 3.791 1 0 FHAFMN O=C([O-])CCC[C@@H]1[C@H]2CCCN3CCC[C@H](C[N@@H+]1Cc1ccccc1F)[C@@H]23 ZINC000169333609 206252110 /nfs/dbraw/zinc/25/21/10/206252110.db2.gz RAMXBPYKMDFNSS-DBQGFPOUSA-N 0 1 374.500 3.755 1 0 FHAFMN O=C([O-])CCC[C@@H]1[C@H]2CCCN3CCC[C@H](C[N@H+]1Cc1ccccc1F)[C@@H]23 ZINC000169333609 206252113 /nfs/dbraw/zinc/25/21/13/206252113.db2.gz RAMXBPYKMDFNSS-DBQGFPOUSA-N 0 1 374.500 3.755 1 0 FHAFMN CCNCc1nnc(C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000169333094 206252359 /nfs/dbraw/zinc/25/23/59/206252359.db2.gz ASRTZSAHRJAXBV-UHFFFAOYSA-N 0 1 354.841 3.570 1 0 FHAFMN C[C@H]1CCCN([C@H](C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)C1 ZINC000004564896 204147778 /nfs/dbraw/zinc/14/77/78/204147778.db2.gz XEGOBYSRTDSXFT-YWZLYKJASA-N 0 1 352.434 3.827 3 0 FHAFMN COc1ccc(C[C@@H](N)c2csc(NC(=O)c3ccccc3)n2)cc1 ZINC000061897994 205288466 /nfs/dbraw/zinc/28/84/66/205288466.db2.gz BMXZQMONHRITLV-MRXNPFEDSA-N 0 1 353.447 3.647 3 0 FHAFMN Cc1cc(Cl)cc2c(NCc3ccco3)nc(N3CCN(C)CC3)nc12 ZINC000096903432 132226283 /nfs/dbraw/zinc/22/62/83/132226283.db2.gz YUZRGISUAJJLAM-UHFFFAOYSA-N 0 1 371.872 3.549 1 0 FHAFMN CN1CCN(c2cc3nc(SCc4ccc(F)cc4)[nH]c3cc2F)CC1 ZINC000029048693 136153635 /nfs/dbraw/zinc/15/36/35/136153635.db2.gz NPSUGZFKWNMBHA-UHFFFAOYSA-N 0 1 374.460 3.885 1 0 FHAFMN COc1ccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)cc1C(F)(F)F ZINC000002005397 204023918 /nfs/dbraw/zinc/02/39/18/204023918.db2.gz HSAUNWQVISCPTB-UHFFFAOYSA-N 0 1 364.367 3.954 1 0 FHAFMN O=C(CN1CCCCC1)N1CCc2c3ccccc3[nH]c2[C@@H]1c1cccnc1 ZINC000005594208 204217418 /nfs/dbraw/zinc/21/74/18/204217418.db2.gz DMHVIMVONPDXEQ-QHCPKHFHSA-N 0 1 374.488 3.523 1 0 FHAFMN CCCCN(CCNC(=O)NCc1noc2ccccc21)Cc1ccco1 ZINC000006860026 204277630 /nfs/dbraw/zinc/27/76/30/204277630.db2.gz HPHVXFNEBOEEPP-UHFFFAOYSA-N 0 1 370.453 3.522 1 0 FHAFMN O=C1c2c(cc(OCc3nn[nH]n3)c(Cl)c2Cl)CC12CCCCC2 ZINC000039220356 205044481 /nfs/dbraw/zinc/04/44/81/205044481.db2.gz STIREQLPBKTXAN-UHFFFAOYSA-N 0 1 367.236 3.775 1 0 FHAFMN C[C@](N)(CO)C(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 ZINC000040892669 205083823 /nfs/dbraw/zinc/08/38/23/205083823.db2.gz NKKSHQTTYVUPTP-QFIPXVFZSA-N 0 1 362.429 3.794 1 0 FHAFMN O=C(c1ccc(F)cc1)C1CCN(C[C@H]2Cc3occc3C(=O)C2)CC1 ZINC000003994230 204116759 /nfs/dbraw/zinc/11/67/59/204116759.db2.gz XFBPGUPMMWBWAS-CQSZACIVSA-N 0 1 355.409 3.759 1 0 FHAFMN C[C@@H]1CCCN([C@H](C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)C1 ZINC000004564895 204148332 /nfs/dbraw/zinc/14/83/32/204148332.db2.gz XEGOBYSRTDSXFT-QRWLVFNGSA-N 0 1 352.434 3.827 3 0 FHAFMN O=C1OCC2=C1[C@H](c1ccc(F)c(Cl)c1)c1cc3c(cc1N2)OCO3 ZINC000040404740 205069175 /nfs/dbraw/zinc/06/91/75/205069175.db2.gz SRUWTGFOBZINTQ-MRXNPFEDSA-N 0 1 359.740 3.576 1 0 FHAFMN C[C@H]1CN(C(=O)c2cn3c4c2cccc4OC[C@H]3C2CCCCC2)CCN1 ZINC000058519668 205276122 /nfs/dbraw/zinc/27/61/22/205276122.db2.gz SSHVKILHGYEXEJ-KXBFYZLASA-N 0 1 367.493 3.589 1 0 FHAFMN CC(C)[N@@H+](C)Cc1cc2c(cc1Cl)C=C(C(=O)[O-])[C@H](C(F)(F)F)O2 ZINC000066156830 205364140 /nfs/dbraw/zinc/36/41/40/205364140.db2.gz CHVDZCLOELVALQ-CQSZACIVSA-N 0 1 363.763 3.972 1 0 FHAFMN CC(C)[N@@H+](C)Cc1cc2c(cc1Cl)C=C(C(=O)[O-])[C@@H](C(F)(F)F)O2 ZINC000066156831 205364386 /nfs/dbraw/zinc/36/43/86/205364386.db2.gz CHVDZCLOELVALQ-AWEZNQCLSA-N 0 1 363.763 3.972 1 0 FHAFMN O=C1c2c(cc(OCc3nn[nH]n3)c(Cl)c2Cl)C[C@H]1C1CCCC1 ZINC000169345787 206253817 /nfs/dbraw/zinc/25/38/17/206253817.db2.gz IWHPTUQOOXWZGU-JTQLQIEISA-N 0 1 367.236 3.631 1 0 FHAFMN CCCn1c(-c2c[nH]c3ccccc23)nc2ccc(N3CCN(C)CC3)nc21 ZINC000095581796 535577529 /nfs/dbraw/zinc/57/75/29/535577529.db2.gz RTUSIRUALAJMDG-UHFFFAOYSA-N 0 1 374.492 3.741 1 0 FHAFMN CNc1cccc(CCOc2ccc3c(CCC(=O)[O-])csc3c2)[nH+]1 ZINC000001491430 204010789 /nfs/dbraw/zinc/01/07/89/204010789.db2.gz YJJAVNJAKKVPJI-UHFFFAOYSA-N 0 1 356.447 3.977 1 0 FHAFMN CCOC(=O)c1[nH]nc2c1C[C@@H]1[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C ZINC000028528207 204884619 /nfs/dbraw/zinc/88/46/19/204884619.db2.gz WMQJMIBEOIXGLX-IBOUEWTGSA-N 0 1 366.461 3.862 1 0 FHAFMN O=C(Nc1n[nH]c2ncc(Br)cc12)c1ccccc1Cl ZINC000053312932 205192452 /nfs/dbraw/zinc/19/24/52/205192452.db2.gz SDFOSGXNIAGQLT-UHFFFAOYSA-N 0 1 351.591 3.626 1 0 FHAFMN Cc1ccnc2c1nc(N1CCN(Cc3ccccc3)CC1)c1cccn12 ZINC000013762464 132871265 /nfs/dbraw/zinc/87/12/65/132871265.db2.gz ZHKBEFRQNFTOHD-UHFFFAOYSA-N 0 1 357.461 3.513 1 0 FHAFMN C[N@@H+]1c2ccccc2N(C(=O)c2ccccc2)[C@H](CC(=O)[O-])c2cccn21 ZINC000005811160 204226273 /nfs/dbraw/zinc/22/62/73/204226273.db2.gz KQJDYJBNQCGBPQ-LJQANCHMSA-N 0 1 361.401 3.564 1 0 FHAFMN O[C@](Cc1ccccc1-c1ccccc1)(c1ccccc1)[C@@H]1CNCCO1 ZINC000036093126 205003905 /nfs/dbraw/zinc/00/39/05/205003905.db2.gz WGCRPMFFZVDRHS-BJKOFHAPSA-N 0 1 359.469 3.772 1 0 FHAFMN CNC(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)c(CN(C)C)c1 ZINC000040933525 205085345 /nfs/dbraw/zinc/08/53/45/205085345.db2.gz RMKQQVTXLRWNDV-UHFFFAOYSA-N 0 1 368.355 3.799 1 0 FHAFMN CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)cn1 ZINC000049089194 205168680 /nfs/dbraw/zinc/16/86/80/205168680.db2.gz VXDULNMFVNRQBT-KBPBESRZSA-N 0 1 373.382 3.536 1 0 FHAFMN CN1CCN(c2nc3ccc(Cl)cc3c(NCc3ccccc3)n2)CC1 ZINC000040949263 136120641 /nfs/dbraw/zinc/12/06/41/136120641.db2.gz CBXQAAQVKDTXJJ-UHFFFAOYSA-N 0 1 367.884 3.647 1 0 FHAFMN O=C([O-])CCC[C@@H]1[C@H]2CCCN3CCC[C@H](C[N@@H+]1Cc1cccc(F)c1)[C@@H]23 ZINC000169333610 206252344 /nfs/dbraw/zinc/25/23/44/206252344.db2.gz KBQRSCLEPBFVGC-RQGSJKACSA-N 0 1 374.500 3.755 1 0 FHAFMN O=C([O-])CCC[C@@H]1[C@H]2CCCN3CCC[C@H](C[N@H+]1Cc1cccc(F)c1)[C@@H]23 ZINC000169333610 206252348 /nfs/dbraw/zinc/25/23/48/206252348.db2.gz KBQRSCLEPBFVGC-RQGSJKACSA-N 0 1 374.500 3.755 1 0 FHAFMN Brc1ccc2nc(-c3cc4ccccc4n4nnnc34)[nH]c2c1 ZINC000103221186 209249829 /nfs/dbraw/zinc/24/98/29/209249829.db2.gz APGNDYVIEJEFHU-UHFFFAOYSA-N 0 1 365.194 3.583 1 0 FHAFMN O=C([O-])[C@H]1[C@@H]2C[N@@H+]([C@H]3CC[C@@]4(C3)Cc3ccccc3Cc3ccccc34)C[C@@H]21 ZINC000101639432 209228248 /nfs/dbraw/zinc/22/82/48/209228248.db2.gz ASARBMLXIRIMCK-IGGCGLJTSA-N 0 1 373.496 3.886 1 0 FHAFMN C=C1N=C(C)C(C(=O)OCC)[C@@H](c2c(C)noc2CC)C1C(=O)OCC ZINC000100028084 209208110 /nfs/dbraw/zinc/20/81/10/209208110.db2.gz DTPINYZLNUJBJO-XMGGNUPJSA-N 0 1 362.426 3.747 1 0 FHAFMN C=C1N=C(C)C(C(=O)OCC)[C@@H](c2cccc(OC)c2)C1C(=O)OCC ZINC000100018440 209208040 /nfs/dbraw/zinc/20/80/40/209208040.db2.gz YWQBSSHDDPKVNB-BDBAMQCISA-N 0 1 359.422 3.897 1 0 FHAFMN CC1(C)CCCc2cc(Cl)cc(C(=O)N[C@@H]3CN4CCC3CC4)c2O1 ZINC000003800298 206988695 /nfs/dbraw/zinc/98/86/95/206988695.db2.gz JADVZCOADCMTQF-QGZVFWFLSA-N 0 1 362.901 3.658 1 0 FHAFMN COc1cc2c(c(OC)c1OC)CC(C)=C(C)C[C@@H]2NC(=O)C(F)(F)F ZINC000038142327 208199886 /nfs/dbraw/zinc/19/98/86/208199886.db2.gz MPAWGHQCKUVCHG-ZDUSSCGKSA-N 0 1 373.371 3.715 1 0 FHAFMN NC(=O)O[C@@H](CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000095572067 132215476 /nfs/dbraw/zinc/21/54/76/132215476.db2.gz WBSQSZXEXGMKDF-IBGZPJMESA-N 0 1 373.884 3.689 1 0 FHAFMN C=C1N=C(C)C(C(=O)OCC)[C@@H](c2ccc(OC)cc2)C1C(=O)OCC ZINC000101627204 209227512 /nfs/dbraw/zinc/22/75/12/209227512.db2.gz RYJXPKMNUKSJHU-BDBAMQCISA-N 0 1 359.422 3.897 1 0 FHAFMN CC1(C)c2cc(-c3nc4cccc(C(N)=O)c4[nH]3)sc2C(C)(C)N1O ZINC000040861773 208272990 /nfs/dbraw/zinc/27/29/90/208272990.db2.gz TUMJTGVSYJJVBT-UHFFFAOYSA-N 0 1 356.451 3.565 1 0 FHAFMN CN1CCc2cc3ccn(S(=O)(=O)c4cccc(Cl)c4)c3cc2CC1 ZINC000040402866 208250516 /nfs/dbraw/zinc/25/05/16/208250516.db2.gz AKBRLFXEFQHICT-UHFFFAOYSA-N 0 1 374.893 3.562 1 0 FHAFMN Nc1nc2c(ccnc2-c2cc(Cc3ccccc3)c(Br)[nH]2)[nH]1 ZINC000045302235 208330180 /nfs/dbraw/zinc/33/01/80/208330180.db2.gz XHWBZAYNHPMGGO-UHFFFAOYSA-N 0 1 368.238 3.889 1 0 FHAFMN Nc1nc2c(ccnc2-c2cc(-c3ccccc3)c(Br)[nH]2)[nH]1 ZINC000045262057 208330441 /nfs/dbraw/zinc/33/04/41/208330441.db2.gz RAXLQYNMWRTECE-UHFFFAOYSA-N 0 1 354.211 3.965 1 0 FHAFMN CCCN1CCc2cc3sc(=O)n(C)c3cc2[C@@H]1c1cccc(OC)c1 ZINC000045347393 208332545 /nfs/dbraw/zinc/33/25/45/208332545.db2.gz DUOFEVDVQQKFMG-FQEVSTJZSA-N 0 1 368.502 3.966 1 0 FHAFMN O=C1NC(CCC[N@H+]2CC=C(c3ccccc3)CC2)=[NH+][C@@H]2CCCC[C@@H]12 ZINC000169350238 581100901 /nfs/dbraw/zinc/10/09/01/581100901.db2.gz TYJSHDWVKFXKBY-WOJBJXKFSA-N 0 1 351.494 3.643 1 0 FHAFMN C=C1N=C(C)C(C(=O)OCC)[C@@H](c2ccccc2OC)C1C(=O)OCC ZINC000100018294 209208101 /nfs/dbraw/zinc/20/81/01/209208101.db2.gz YCQMWCZLBBEGAF-BDBAMQCISA-N 0 1 359.422 3.897 1 0 FHAFMN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2c(cccc2O)o1 ZINC000096903318 209160410 /nfs/dbraw/zinc/16/04/10/209160410.db2.gz UWEQJISTSAVSHV-INIZCTEOSA-N 0 1 368.389 3.667 1 0 FHAFMN O=C1NC(=O)N(Cc2ccccc2)/C1=C/c1ccc(Br)cc1 ZINC000040974578 208278411 /nfs/dbraw/zinc/27/84/11/208278411.db2.gz CBDWPPSDEZADAC-XNTDXEJSSA-N 0 1 357.207 3.542 1 0 FHAFMN C[NH2+]CC(C)(C)c1nc(-c2ccc(Cl)c([O-])c2)c(-c2ccncc2)[nH]1 ZINC000045201943 208327063 /nfs/dbraw/zinc/32/70/63/208327063.db2.gz NMBPQRBUHVFQLX-UHFFFAOYSA-N 0 1 356.857 3.995 1 0 FHAFMN C[NH2+]CC(C)(C)c1nc(-c2ccncc2)c(-c2ccc(Cl)c([O-])c2)[nH]1 ZINC000045201943 208327069 /nfs/dbraw/zinc/32/70/69/208327069.db2.gz NMBPQRBUHVFQLX-UHFFFAOYSA-N 0 1 356.857 3.995 1 0 FHAFMN FC(F)(F)c1nc2c(cccc2N2CCN(Cc3ccccc3)CC2)[nH]1 ZINC000026579142 136153242 /nfs/dbraw/zinc/15/32/42/136153242.db2.gz PSWUORNVMIRUSW-UHFFFAOYSA-N 0 1 360.383 3.904 1 0 FHAFMN O=C1NC(CCC[N@H+]2CC=C(c3ccccc3)CC2)=[NH+][C@H]2CCCC[C@H]12 ZINC000028524106 581100788 /nfs/dbraw/zinc/10/07/88/581100788.db2.gz TYJSHDWVKFXKBY-PMACEKPBSA-N 0 1 351.494 3.643 1 0 FHAFMN C[C@@H]1Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2C1(C)C ZINC000014825098 291078520 /nfs/dbraw/zinc/07/85/20/291078520.db2.gz JTPIWPQEKWCNEL-VIFPVBQESA-N 0 1 354.358 3.635 1 0 biogenic,in-vitro FHAFMN Nc1nc(-c2ccco2)nc2sc(CN3CCC(F)(F)CC3)cc21 ZINC000118594462 209348726 /nfs/dbraw/zinc/34/87/26/209348726.db2.gz FQKBLTSUJQOBHC-UHFFFAOYSA-N 0 1 350.394 3.765 1 0 FHAFMN O=C(NC(=O)c1nc2ccc(F)cc2[nH]1)Nc1ccc(Cl)c(Cl)c1 ZINC000103289206 209251573 /nfs/dbraw/zinc/25/15/73/209251573.db2.gz MLCVGOXRSDDTKF-UHFFFAOYSA-N 0 1 367.167 3.971 1 0 FHAFMN Cc1[nH]c2ccc([N-]S(=O)(=O)c3ccccc3)cc2c1C1=CC[NH2+]CC1 ZINC000096910226 209162074 /nfs/dbraw/zinc/16/20/74/209162074.db2.gz JRMPOFCGXCFNRD-UHFFFAOYSA-N 0 1 367.474 3.654 1 0 FHAFMN Cc1nn(-c2ccccc2)nc1CN1CCC2(CC1)OCc1ccccc12 ZINC000040861000 208273170 /nfs/dbraw/zinc/27/31/70/208273170.db2.gz VLDLYRMTWOLNSF-UHFFFAOYSA-N 0 1 360.461 3.597 1 0 FHAFMN C[N@@H+]1Cc2c(NC(=O)C[NH+]3CCCCC3)cccc2[C@H](c2ccccc2)C1 ZINC000040505774 208254278 /nfs/dbraw/zinc/25/42/78/208254278.db2.gz XBYQSNVYDGQAQP-FQEVSTJZSA-N 0 1 363.505 3.688 1 0 FHAFMN COc1cccc([C@H](O)C2CCN(Cc3ccc(F)cc3)CC2)c1OC ZINC000045498482 208333616 /nfs/dbraw/zinc/33/36/16/208333616.db2.gz ACARRFRVNJRYJL-HXUWFJFHSA-N 0 1 359.441 3.789 1 0 FHAFMN COc1ccc(-c2cc(C(=O)Nc3ccc(OC)c(OC)c3)[nH]n2)c(C)c1 ZINC000061896012 208598631 /nfs/dbraw/zinc/59/86/31/208598631.db2.gz TZZZAOLLTPUQSV-UHFFFAOYSA-N 0 1 367.405 3.663 3 0 FHAFMN CSc1sc(C(=N)N)cc1S(=O)(=O)c1ccc2ccccc2c1 ZINC000036330266 208153893 /nfs/dbraw/zinc/15/38/93/208153893.db2.gz KKCNWLZCSPGJEJ-UHFFFAOYSA-N 0 1 362.501 3.740 1 0 FHAFMN O=c1cc(-c2ccccc2)c2c(O)cc(I)cc2o1 ZINC000042988473 208298285 /nfs/dbraw/zinc/29/82/85/208298285.db2.gz KWFOXHLUMPOEPC-UHFFFAOYSA-N 0 1 364.138 3.770 1 0 FHAFMN C[C@@H](C(N)=O)N1CCCC[C@@H]1c1ccc(OCc2cccc(F)c2)cc1 ZINC000045191765 208328338 /nfs/dbraw/zinc/32/83/38/208328338.db2.gz DCHBITHJABIYOA-MGPUTAFESA-N 0 1 356.441 3.806 1 0 FHAFMN COc1ccc2c(ccc(C(=O)c3cc(OC)c(OC)c(OC)c3)c2O)c1 ZINC000045497280 208334731 /nfs/dbraw/zinc/33/47/31/208334731.db2.gz IRGONGYTFZACNS-UHFFFAOYSA-N 0 1 368.385 3.811 1 0 FHAFMN CCOC(=O)c1nc(-c2ccccc2)[nH]c1NC(=S)NC1CCCCC1 ZINC000045190644 208326980 /nfs/dbraw/zinc/32/69/80/208326980.db2.gz CDLMROLVUFFCCA-UHFFFAOYSA-N 0 1 372.494 3.873 1 0 FHAFMN CC(C)(C)[NH2+]CCOc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000103290705 209252151 /nfs/dbraw/zinc/25/21/51/209252151.db2.gz CDVNDBGJLKLVQF-UHFFFAOYSA-N 0 1 353.418 3.933 1 0 FHAFMN CC(C)(C)[NH2+]CCOc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000103290705 209252153 /nfs/dbraw/zinc/25/21/53/209252153.db2.gz CDVNDBGJLKLVQF-UHFFFAOYSA-N 0 1 353.418 3.933 1 0 FHAFMN C[NH2+][C@H](CSC)c1nccc2c1[nH]c1ccc([O-])c(Br)c12 ZINC000015209762 220149003 /nfs/dbraw/zinc/14/90/03/220149003.db2.gz RGJZFVKMTLBCJY-SNVBAGLBSA-N 0 1 366.284 3.808 1 0 FHAFMN O=C(c1cccc(F)c1)N1CCC2(CCCN(Cc3nccs3)C2)CC1 ZINC000004238179 207008464 /nfs/dbraw/zinc/00/84/64/207008464.db2.gz NOKRKVHGRBJJJA-UHFFFAOYSA-N 0 1 373.497 3.801 1 0 FHAFMN O=C1OC2(CCN(c3nc4ccc(Cl)cc4[nH]3)CC2)c2ccccc21 ZINC000040847199 208272419 /nfs/dbraw/zinc/27/24/19/208272419.db2.gz ZMIPLTFCRFYPCJ-UHFFFAOYSA-N 0 1 353.809 3.882 1 0 FHAFMN COc1ccccc1N1CCN(Cc2cc(CO)c3cccccc2-3)CC1 ZINC000095558613 132215311 /nfs/dbraw/zinc/21/53/11/132215311.db2.gz NUTCIQIPIDPFOT-UHFFFAOYSA-N 0 1 362.473 3.615 1 0 FHAFMN Cc1ccc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1 ZINC000038157658 136118521 /nfs/dbraw/zinc/11/85/21/136118521.db2.gz FDARYBMECCHJLV-UHFFFAOYSA-N 0 1 361.371 3.612 1 0 FHAFMN CC(C)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O ZINC000095560051 209080400 /nfs/dbraw/zinc/08/04/00/209080400.db2.gz OGCSNFFNLCCVLC-UHFFFAOYSA-N 0 1 373.493 3.955 1 0 FHAFMN C=C1N=C(C)C(C(=O)OC)[C@H](c2c(F)cccc2Cl)C1C(=O)OC ZINC000100018871 209207773 /nfs/dbraw/zinc/20/77/73/209207773.db2.gz KBVQWNQUDGWFCF-XYGUXCPDSA-N 0 1 353.777 3.900 1 0 FHAFMN CCN1CC(=Cc2ccccc2)C2=NC(=S)N[C@@H](c3ccccc3)C2C1 ZINC000096282936 209150117 /nfs/dbraw/zinc/15/01/17/209150117.db2.gz BCBPTKMBLADSLS-ZPBCLNFZSA-N 0 1 361.514 3.879 1 0 FHAFMN Cc1cccc(Cl)c1Nc1nc2c(ccc3c2C(=O)NC(=O)C3(C)C)[nH]1 ZINC000013475183 207463048 /nfs/dbraw/zinc/46/30/48/207463048.db2.gz WDMYTYYNCYQJQX-UHFFFAOYSA-N 0 1 368.824 3.816 1 0 FHAFMN O=C(c1cn(Cc2ccc(Cl)cc2)c2ccccc12)c1ncc(CO)[nH]1 ZINC000040567781 208257490 /nfs/dbraw/zinc/25/74/90/208257490.db2.gz BSSRORGTWWUWNV-UHFFFAOYSA-N 0 1 365.820 3.789 1 0 FHAFMN Cc1nn(-c2cccc(C)c2)c2c1c(N1CCN(C)CC1)nc1ccccc21 ZINC000026752816 136153182 /nfs/dbraw/zinc/15/31/82/136153182.db2.gz UTDKDPTYKUPLOX-UHFFFAOYSA-N 0 1 371.488 3.942 1 0 FHAFMN CC(C)CN1CCN(C(=O)[C@H](c2ccc(Cl)cc2)c2cccnc2)CC1 ZINC000103231668 209249741 /nfs/dbraw/zinc/24/97/41/209249741.db2.gz ATLIUJIEFAFYBZ-HXUWFJFHSA-N 0 1 371.912 3.667 1 0 FHAFMN O=C([O-])[C@@H]1CCC[N@H+]1CCC(=O)N1c2ccccc2C=Cc2ccccc21 ZINC000103210366 209248212 /nfs/dbraw/zinc/24/82/12/209248212.db2.gz LKFUOPORLOUZJT-FQEVSTJZSA-N 0 1 362.429 3.774 1 0 FHAFMN Clc1ccc2nc(-c3ccc(OCCN4CCOCC4)cc3)[nH]c2c1 ZINC000096282679 209149560 /nfs/dbraw/zinc/14/95/60/209149560.db2.gz MKCZJPWVOINYIU-UHFFFAOYSA-N 0 1 357.841 3.594 1 0 FHAFMN CCN1CC(=Cc2ccccc2)C2=NC(=S)N[C@H](c3ccccc3)C2C1 ZINC000096282937 209149729 /nfs/dbraw/zinc/14/97/29/209149729.db2.gz BCBPTKMBLADSLS-ITICKHJUSA-N 0 1 361.514 3.879 1 0 FHAFMN COc1cc2c(cc1OC)CN(CCOc1ccc3ccccc3n1)CC2 ZINC000096272350 209148655 /nfs/dbraw/zinc/14/86/55/209148655.db2.gz OBOOGPODPPLOFG-UHFFFAOYSA-N 0 1 364.445 3.689 1 0 FHAFMN CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccccc2)n3C)ccn1 ZINC000040896434 208273824 /nfs/dbraw/zinc/27/38/24/208273824.db2.gz GLRHEOXLLKWUGI-UHFFFAOYSA-N 0 1 373.416 3.864 1 0 FHAFMN COc1ccc(NC(=O)c2cc(-c3ccc(F)cc3OC)n[nH]2)c(C)c1 ZINC000061898597 208599927 /nfs/dbraw/zinc/59/99/27/208599927.db2.gz FXPGJVPZNJRZDD-UHFFFAOYSA-N 0 1 355.369 3.794 3 0 FHAFMN CN1C[C@H](COC(=O)C2CCCC2)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000013793935 211059645 /nfs/dbraw/zinc/05/96/45/211059645.db2.gz LBMASRRMMMURHJ-JLTOFOAXSA-N 0 1 350.462 3.771 1 0 FHAFMN CCN1CCN(c2ccc(NC(=O)/C=C/c3ccccc3)cc2F)CC1 ZINC000103245467 132237427 /nfs/dbraw/zinc/23/74/27/132237427.db2.gz OXIFYRYFLQXWDR-DHZHZOJOSA-N 0 1 353.441 3.620 1 0 FHAFMN COc1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)s2)c(OC)c1 ZINC000096283012 222111433 /nfs/dbraw/zinc/11/14/33/222111433.db2.gz SXILLCHHGXYXGH-UHFFFAOYSA-N 0 1 366.446 3.884 1 0 FHAFMN COc1cc(CCN2CCCC2)c(Br)cc1Br ZINC000103269933 222330283 /nfs/dbraw/zinc/33/02/83/222330283.db2.gz YDUHKFFYYVNWSU-UHFFFAOYSA-N 0 1 363.093 3.859 1 0 FHAFMN C=C1N=C(C)C(C(=O)OCC)[C@H](c2ccccc2OC)C1C(=O)OCC ZINC000000639886 210255132 /nfs/dbraw/zinc/25/51/32/210255132.db2.gz YCQMWCZLBBEGAF-CQGUWYRNSA-N 0 1 359.422 3.897 1 0 FHAFMN Cc1csc(N2CCN(CCCCc3sc(C)nc3C)CC2)n1 ZINC000004217268 210229198 /nfs/dbraw/zinc/22/91/98/210229198.db2.gz HGUWSZPRJQTWJN-UHFFFAOYSA-N 0 1 350.557 3.670 1 0 in-man FHAFMN CCCN(C/C=C\I)[C@@H]1CCc2cccc(O)c2C1 ZINC000013719831 211052320 /nfs/dbraw/zinc/05/23/20/211052320.db2.gz QBXHUZJZYDSLRH-RXTQTKKPSA-N 0 1 371.262 3.910 1 0 in-vitro FHAFMN O=C(c1ccc(Cl)cc1)[C@H]1CCCN(Cc2ccc3nonc3c2)C1 ZINC000013593486 211042633 /nfs/dbraw/zinc/04/26/33/211042633.db2.gz LOKCGQMABNKXKB-HNNXBMFYSA-N 0 1 355.825 3.971 3 0 FHAFMN CCc1ccc(CC)c(S(=O)(=O)Nc2onc(C)c2Br)c1 ZINC000001540806 210360269 /nfs/dbraw/zinc/36/02/69/210360269.db2.gz OSBWUJAIYSBBKS-UHFFFAOYSA-N 0 1 373.272 3.671 1 0 FHAFMN CCCn1c(-c2ccc(C)s2)nc2ccc(N3CCN(C)CC3)nc21 ZINC000095583005 535577472 /nfs/dbraw/zinc/57/74/72/535577472.db2.gz ROXINUGJGPFBBU-UHFFFAOYSA-N 0 1 355.511 3.630 1 0 FHAFMN Nc1[nH]nc2nccc(-c3ccc(NC(=O)Nc4ccsc4)cc3)c12 ZINC000029129478 581096589 /nfs/dbraw/zinc/09/65/89/581096589.db2.gz HVCRUBIPZYUNIZ-UHFFFAOYSA-N 0 1 350.407 3.913 1 0 FHAFMN O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H](NC1CC1)c1ccccc1 ZINC000049036487 581101427 /nfs/dbraw/zinc/10/14/27/581101427.db2.gz SKYALJGMRAGHEN-SFHVURJKSA-N 0 1 367.836 3.613 1 0 in-vitro FHAFMN O=C(c1nc2ccc(O)cc2[nH]1)N1CCC(Cc2ccc(F)cc2)CC1 ZINC000035259641 211631149 /nfs/dbraw/zinc/63/11/49/211631149.db2.gz WMDRFHIBJASGEQ-UHFFFAOYSA-N 0 1 353.397 3.503 1 0 FHAFMN CN(C)C[C@@H]1c2ccoc2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000013737725 211056172 /nfs/dbraw/zinc/05/61/72/211056172.db2.gz YLMLDRNBBXPIIN-MRXNPFEDSA-N 0 1 367.276 3.817 1 0 FHAFMN C[N@@H+]1c2ccccc2N(C(=O)c2ccccc2)[C@@H](CC(=O)[O-])c2cccn21 ZINC000001629071 210361681 /nfs/dbraw/zinc/36/16/81/210361681.db2.gz KQJDYJBNQCGBPQ-IBGZPJMESA-N 0 1 361.401 3.564 1 0 FHAFMN CCc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccc(OC)c(OC)c1OC ZINC000071280582 221338377 /nfs/dbraw/zinc/33/83/77/221338377.db2.gz HVRTZAHLKAYPGW-IBGZPJMESA-N 0 1 366.461 3.991 1 0 FHAFMN O=C1NC(CCC[N@H+]2CC=C(c3ccccc3)CC2)=[NH+][C@@H]2CCCC[C@H]12 ZINC000028524105 581100932 /nfs/dbraw/zinc/10/09/32/581100932.db2.gz TYJSHDWVKFXKBY-VQTJNVASSA-N 0 1 351.494 3.643 1 0 FHAFMN O=S(=O)(NC[C@H](c1ccccc1)N1CCCCCC1)c1ccccc1 ZINC000058506785 212012449 /nfs/dbraw/zinc/01/24/49/212012449.db2.gz KCZQVDUNRPTDJR-HXUWFJFHSA-N 0 1 358.507 3.582 1 0 FHAFMN COc1c(Cl)c2[nH]c(=O)[nH]c2cc1-c1nc(C)c(-c2cccnc2)[nH]1 ZINC000100047156 222232413 /nfs/dbraw/zinc/23/24/13/222232413.db2.gz VBMJGFZSZNAUNQ-UHFFFAOYSA-N 0 1 355.785 3.691 1 0 FHAFMN CCCN(c1ccncc1F)n1cc(C)c2cc(OC(=O)NC)ccc21 ZINC000000598070 210250630 /nfs/dbraw/zinc/25/06/30/210250630.db2.gz SDDAWVZASDNIOK-UHFFFAOYSA-N 0 1 356.401 3.882 1 0 FHAFMN O=C1NC(=O)C(=C(C=Cc2c[nH]c3ccccc23)c2ccccc2)C(=O)N1 ZINC000064553098 212038352 /nfs/dbraw/zinc/03/83/52/212038352.db2.gz KUNYUBDVLYCZTB-ZHACJKMWSA-N 0 1 357.369 3.841 1 0 FHAFMN CC(C)CNC(=O)[C@]1(C)CCCN1Cc1ccc(OC(F)(F)F)cc1 ZINC000061908797 212026975 /nfs/dbraw/zinc/02/69/75/212026975.db2.gz FXNQRDCCMYTWIM-KRWDZBQOSA-N 0 1 358.404 3.712 3 0 FHAFMN CNC(=O)Nc1cccc(-c2ccc([C@@](O)(c3cnc[nH]3)C(C)C)cc2)c1 ZINC000071296732 221341860 /nfs/dbraw/zinc/34/18/60/221341860.db2.gz FDFWKYDHOYTJRK-OAQYLSRUSA-N 0 1 364.449 3.720 1 0 FHAFMN C=C1N=C(C)C(C(=O)OC)[C@H](c2c(F)c(F)cc(F)c2F)C1C(=O)OC ZINC000100018877 222231495 /nfs/dbraw/zinc/23/14/95/222231495.db2.gz PNHNDJOGVGSGSR-HMHNVIDESA-N 0 1 373.302 3.664 1 0 FHAFMN CCN1CCN(c2cc(SC(C)C)nc(-c3ccc(OC)cc3)n2)CC1 ZINC000000631249 521696339 /nfs/dbraw/zinc/69/63/39/521696339.db2.gz IZGSUERWAGXCGI-UHFFFAOYSA-N 0 1 372.538 3.795 3 0 FHAFMN O=S(=O)(NC[C@@H](c1ccccc1)N1CCCCCC1)c1ccccc1 ZINC000064274665 212036727 /nfs/dbraw/zinc/03/67/27/212036727.db2.gz KCZQVDUNRPTDJR-FQEVSTJZSA-N 0 1 358.507 3.582 1 0 FHAFMN C[N@@H+]1CCC[C@H]1Cc1c[nH]c2ccc([N-]S(=O)(=O)c3ccccc3)cc12 ZINC000013607551 211042789 /nfs/dbraw/zinc/04/27/89/211042789.db2.gz AEPVZNANVLFOQO-KRWDZBQOSA-N 0 1 369.490 3.605 1 0 FHAFMN C[N@H+]1CCC[C@H]1Cc1c[nH]c2ccc([N-]S(=O)(=O)c3ccccc3)cc12 ZINC000013607551 211042793 /nfs/dbraw/zinc/04/27/93/211042793.db2.gz AEPVZNANVLFOQO-KRWDZBQOSA-N 0 1 369.490 3.605 1 0 FHAFMN O=C([O-])c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)[N@@H+](CC1CCC1)CC3 ZINC000013532297 211036864 /nfs/dbraw/zinc/03/68/64/211036864.db2.gz DKIHSWCVZDLLIX-LQBOVUBWSA-N 0 1 353.462 3.884 1 0 FHAFMN O=C([O-])c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)[N@H+](CC1CCC1)CC3 ZINC000013532297 211036866 /nfs/dbraw/zinc/03/68/66/211036866.db2.gz DKIHSWCVZDLLIX-LQBOVUBWSA-N 0 1 353.462 3.884 1 0 FHAFMN C=C1N=C(C)C(C(=O)OC)[C@H](c2ccc3ccccc3n2)C1C(=O)OC ZINC000001394532 210348595 /nfs/dbraw/zinc/34/85/95/210348595.db2.gz PNHPSZLBKCQLRM-CQGUWYRNSA-N 0 1 352.390 3.656 1 0 FHAFMN CCCNC(=O)c1ccc2cc([C@](O)(c3cnc[nH]3)C(C)C)ccc2c1 ZINC000066066327 221238981 /nfs/dbraw/zinc/23/89/81/221238981.db2.gz GICBPQGKGLLFIN-NRFANRHFSA-N 0 1 351.450 3.595 1 0 FHAFMN CN1CCC[C@@H]1Cn1nc(Cc2cccc(Cl)c2)c2ccccc2c1=O ZINC000071316962 221341104 /nfs/dbraw/zinc/34/11/04/221341104.db2.gz YEFYNZHDZSJWCN-QGZVFWFLSA-N 0 1 367.880 3.735 1 0 FHAFMN O=c1nc(-c2ccccc2)c2oc3ccccc3c2n1CCN1CCCC1 ZINC000096909994 222137226 /nfs/dbraw/zinc/13/72/26/222137226.db2.gz MWXBGVOTQLOEGK-UHFFFAOYSA-N 0 1 359.429 3.906 1 0 FHAFMN C/C(=C\COc1c2occc2cc2ccc(=O)oc21)CC1C=CC(=O)O1 ZINC000033831896 291073880 /nfs/dbraw/zinc/07/38/80/291073880.db2.gz LJOQBYPPAKFCAK-KXCGHJCSSA-N 0 1 352.342 3.736 1 0 biogenic,in-vitro FHAFMN CC(=O)c1ccc(O[C@]2(C)CCN(Cc3ccc4c(c3)OCCO4)C2)cc1 ZINC000061908097 212027057 /nfs/dbraw/zinc/02/70/57/212027057.db2.gz WSBXRHGAPKITNZ-JOCHJYFZSA-N 0 1 367.445 3.704 3 0 FHAFMN CCCOc1ccc(F)cc1-c1cc(C(=O)Nc2ccc(OC)nc2)[nH]n1 ZINC000061903906 212026079 /nfs/dbraw/zinc/02/60/79/212026079.db2.gz CUOLSDJNFGPRSA-UHFFFAOYSA-N 0 1 370.384 3.661 3 0 FHAFMN COc1cc2c(cc1OC)Sc1ccccc1[C@@H](N1CCN(C)CC1)C2 ZINC000022460901 211350724 /nfs/dbraw/zinc/35/07/24/211350724.db2.gz DAPHHFZZMZLBQM-KRWDZBQOSA-N 0 1 370.518 3.700 1 0 FHAFMN 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