smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cc(-c2oncc2-c2ccc(Br)cc2)c([O-])cc1OC ZINC000000630524 210253141 /nfs/dbraw/zinc/25/31/41/210253141.db2.gz FTPCUVAIXIXMEJ-UHFFFAOYSA-N -1 3 374.234 5.048 50 0 FKAAHM O=S(=O)([N-]c1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000000632228 219306806 /nfs/dbraw/zinc/30/68/06/219306806.db2.gz RFWDFKPDZLKEKU-UHFFFAOYSA-N -1 3 371.072 5.101 50 0 FKAAHM CCCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3s2)c([O-])cc1O ZINC000000634572 570441583 /nfs/dbraw/zinc/44/15/83/570441583.db2.gz QOPVEYMZXVZQFK-UHFFFAOYSA-N -1 3 365.458 5.026 50 0 FKAAHM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2Cl)cc1 ZINC000000682919 219313762 /nfs/dbraw/zinc/31/37/62/219313762.db2.gz RHWDJWQFECABEG-UHFFFAOYSA-N -1 3 358.290 5.092 50 0 FKAAHM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)cc1 ZINC000000683164 570450146 /nfs/dbraw/zinc/45/01/46/570450146.db2.gz VNFPJZKIKQPRHP-UHFFFAOYSA-N -1 3 358.290 5.092 50 0 FKAAHM O=C(CC(c1ccccc1)c1ccccc1)Nc1cc(Cl)ccc1[O-] ZINC000000683173 219313252 /nfs/dbraw/zinc/31/32/52/219313252.db2.gz PPHSZQJGTNNOHX-UHFFFAOYSA-N -1 3 351.833 5.206 50 0 FKAAHM CCc1cc(-c2n[nH]c(C(F)(F)F)c2-c2ccccc2)c([O-])cc1OC ZINC000000706777 570451699 /nfs/dbraw/zinc/45/16/99/570451699.db2.gz SNUBRUPQCUACSG-UHFFFAOYSA-N -1 3 362.351 5.039 50 0 FKAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1 ZINC000000712554 219316237 /nfs/dbraw/zinc/31/62/37/219316237.db2.gz DUEMBHXVRVWJAI-UHFFFAOYSA-N -1 3 359.535 5.391 50 0 FKAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(C)(C)C)cc2C(C)(C)C)cc1 ZINC000000712555 570452126 /nfs/dbraw/zinc/45/21/26/570452126.db2.gz JKHVDFHUDFUZKS-UHFFFAOYSA-N -1 3 359.535 5.391 50 0 FKAAHM O=S(=O)([N-]c1cc(Cl)ccc1Cl)c1cc(Cl)ccc1Cl ZINC000000753214 570454457 /nfs/dbraw/zinc/45/44/57/570454457.db2.gz WBEBMRZNBAJGJN-UHFFFAOYSA-N -1 3 371.072 5.101 50 0 FKAAHM O=S(=O)([N-]c1cccc(Cl)c1Cl)c1cc(Cl)ccc1Cl ZINC000000753288 570454432 /nfs/dbraw/zinc/45/44/32/570454432.db2.gz BJVGEBZUGALUMG-UHFFFAOYSA-N -1 3 371.072 5.101 50 0 FKAAHM O=S(=O)([N-]c1ccc(Cl)cc1Cl)c1cc(Cl)ccc1Cl ZINC000000753321 570454828 /nfs/dbraw/zinc/45/48/28/570454828.db2.gz LOPCFCOAJJIINU-UHFFFAOYSA-N -1 3 371.072 5.101 50 0 FKAAHM CCOc1cc([C@H]2CC(=O)Nc3c4ccccc4ccc32)cc(Cl)c1[O-] ZINC000000795913 219322776 /nfs/dbraw/zinc/32/27/76/219322776.db2.gz BSMJYSIGVMCHSW-MRXNPFEDSA-N -1 3 367.832 5.072 50 0 FKAAHM CCOc1cc([C@@H]2CC(=O)Nc3c4ccccc4ccc32)cc(Cl)c1[O-] ZINC000000795915 219322284 /nfs/dbraw/zinc/32/22/84/219322284.db2.gz BSMJYSIGVMCHSW-INIZCTEOSA-N -1 3 367.832 5.072 50 0 FKAAHM O=C(Nc1ccc([O-])c(-c2nc3ccccc3s2)c1)c1ccccc1F ZINC000000830061 210276935 /nfs/dbraw/zinc/27/69/35/210276935.db2.gz OTVYOFPCKMDKIL-UHFFFAOYSA-N -1 3 364.401 5.060 50 0 FKAAHM O=C(Nc1ccc([O-])c(-c2nc3ccccc3s2)c1)c1cccc(F)c1 ZINC000000830062 219327888 /nfs/dbraw/zinc/32/78/88/219327888.db2.gz GKEPPNLFVQLOIA-UHFFFAOYSA-N -1 3 364.401 5.060 50 0 FKAAHM Cc1cccc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)c1 ZINC000000830065 570459523 /nfs/dbraw/zinc/45/95/23/570459523.db2.gz AFSJUYRRMJGYBW-UHFFFAOYSA-N -1 3 360.438 5.230 50 0 FKAAHM Cc1ccc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1 ZINC000000830066 570459393 /nfs/dbraw/zinc/45/93/93/570459393.db2.gz UWNZHEUXPBJYST-UHFFFAOYSA-N -1 3 360.438 5.230 50 0 FKAAHM [O-]c1cc2ccccc2cc1-c1nnc(SCc2ccccc2Cl)o1 ZINC000000892354 219337652 /nfs/dbraw/zinc/33/76/52/219337652.db2.gz OGALDROIDNSXSX-UHFFFAOYSA-N -1 3 368.845 5.541 50 0 FKAAHM [O-]c1ccccc1-c1nnc(SCc2ccc(Cl)cc2Cl)o1 ZINC000000892463 219337872 /nfs/dbraw/zinc/33/78/72/219337872.db2.gz MXHOLRCSMZKMPM-UHFFFAOYSA-N -1 3 353.230 5.041 50 0 FKAAHM [O-]c1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1 ZINC000000976124 571277518 /nfs/dbraw/zinc/27/75/18/571277518.db2.gz YUHNOZKSLBIWBM-UHFFFAOYSA-N -1 3 353.230 5.041 50 0 FKAAHM O=C(c1coc2c1cc([O-])c1ccccc21)c1ccc(Br)cc1 ZINC000000983965 570467733 /nfs/dbraw/zinc/46/77/33/570467733.db2.gz GYQAQLGMPHRDFX-UHFFFAOYSA-N -1 3 367.198 5.285 50 0 FKAAHM COc1ccc(C2=Nc3ccccc3S[C@@H](c3ccccc3)C2)c([O-])c1 ZINC000000984732 570467910 /nfs/dbraw/zinc/46/79/10/570467910.db2.gz MJIHVLNAIDXQTF-JOCHJYFZSA-N -1 3 361.466 5.759 50 0 FKAAHM COc1ccc(C2=Nc3ccccc3S[C@H](c3ccccc3)C2)c([O-])c1 ZINC000000984733 570467711 /nfs/dbraw/zinc/46/77/11/570467711.db2.gz MJIHVLNAIDXQTF-QFIPXVFZSA-N -1 3 361.466 5.759 50 0 FKAAHM COc1ccc([C@H]2CC(c3ccccc3[O-])=Nc3ccccc3S2)cc1 ZINC000000984738 219349517 /nfs/dbraw/zinc/34/95/17/219349517.db2.gz NURKBLZKRNZLHL-JOCHJYFZSA-N -1 3 361.466 5.759 50 0 FKAAHM COc1ccc([C@@H]2CC(c3ccccc3[O-])=Nc3ccccc3S2)cc1 ZINC000000984739 219349709 /nfs/dbraw/zinc/34/97/09/219349709.db2.gz NURKBLZKRNZLHL-QFIPXVFZSA-N -1 3 361.466 5.759 50 0 FKAAHM COc1cccc([C@H]2CC(c3ccccc3[O-])=Nc3ccccc3S2)c1 ZINC000000984775 210298776 /nfs/dbraw/zinc/29/87/76/210298776.db2.gz BEKZGXSAFLYQHA-JOCHJYFZSA-N -1 3 361.466 5.759 50 0 FKAAHM COc1cccc([C@@H]2CC(c3ccccc3[O-])=Nc3ccccc3S2)c1 ZINC000000984776 570467945 /nfs/dbraw/zinc/46/79/45/570467945.db2.gz BEKZGXSAFLYQHA-QFIPXVFZSA-N -1 3 361.466 5.759 50 0 FKAAHM [O-]c1ccccc1C1=Nc2ccccc2S[C@@H](c2ccccc2Cl)C1 ZINC000000984781 219349741 /nfs/dbraw/zinc/34/97/41/219349741.db2.gz FATKUJNJICQVEG-OAQYLSRUSA-N -1 3 365.885 6.404 50 0 FKAAHM [O-]c1ccccc1C1=Nc2ccccc2S[C@H](c2ccccc2Cl)C1 ZINC000000984782 203968473 /nfs/dbraw/zinc/96/84/73/203968473.db2.gz FATKUJNJICQVEG-NRFANRHFSA-N -1 3 365.885 6.404 50 0 FKAAHM CC(C)c1cc(C(C)C)c(S(=O)(=O)[N-]c2ccccc2)c(C(C)C)c1 ZINC000000987401 571141771 /nfs/dbraw/zinc/14/17/71/571141771.db2.gz BEGVPEMCQXSQST-UHFFFAOYSA-N -1 3 359.535 5.858 50 0 FKAAHM Cc1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000000991956 219350956 /nfs/dbraw/zinc/35/09/56/219350956.db2.gz YBGGKTRHCDASIE-UHFFFAOYSA-N -1 3 373.861 5.242 50 0 FKAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc(Cl)cc3)cc2)cc1 ZINC000000991967 570468965 /nfs/dbraw/zinc/46/89/65/570468965.db2.gz SHDHZBPCZKBADY-UHFFFAOYSA-N -1 3 373.861 5.242 50 0 FKAAHM O=c1[n-]cnc2c1oc1nc(-c3ccc(Cl)cc3)cc(-c3ccco3)c12 ZINC000001035731 219356396 /nfs/dbraw/zinc/35/63/96/219356396.db2.gz BWOUYPIAWNXIRP-UHFFFAOYSA-N -1 3 363.760 5.057 50 0 FKAAHM Cc1ccc(SCc2ccc(C(=O)Nc3ccc(C)cc3[O-])cc2)cc1 ZINC000001037881 210304429 /nfs/dbraw/zinc/30/44/29/210304429.db2.gz MWQZATWQEZQVAS-UHFFFAOYSA-N -1 3 363.482 5.554 50 0 FKAAHM O=S(=O)([N-]c1cccc(Cl)c1Cl)c1ccc(Cl)c(Cl)c1 ZINC000001040874 210306803 /nfs/dbraw/zinc/30/68/03/210306803.db2.gz GXIQMXVDYWUZDK-UHFFFAOYSA-N -1 3 371.072 5.101 50 0 FKAAHM O=C(CC(=C([O-])c1cccnc1)c1cccs1)c1ccc(Cl)cc1 ZINC000001043110 570475676 /nfs/dbraw/zinc/47/56/76/570475676.db2.gz REYXUZPEDDIYDH-INIZCTEOSA-N -1 3 355.846 5.036 50 0 FKAAHM O=C(CC(=C([O-])c1cccnc1)c1cccs1)c1ccc(Cl)cc1 ZINC000001043111 570475652 /nfs/dbraw/zinc/47/56/52/570475652.db2.gz REYXUZPEDDIYDH-MRXNPFEDSA-N -1 3 355.846 5.036 50 0 FKAAHM COc1cccc([O-])c1C1=Nc2ccccc2S[C@@H](c2ccccc2)C1 ZINC000001043793 219357635 /nfs/dbraw/zinc/35/76/35/219357635.db2.gz OAFAQKZWYRXCCC-OAQYLSRUSA-N -1 3 361.466 5.759 50 0 FKAAHM COc1cccc([O-])c1C1=Nc2ccccc2S[C@H](c2ccccc2)C1 ZINC000001043794 219357577 /nfs/dbraw/zinc/35/75/77/219357577.db2.gz OAFAQKZWYRXCCC-NRFANRHFSA-N -1 3 361.466 5.759 50 0 FKAAHM COc1ccccc1[C@H]1CC(c2ccccc2[O-])=Nc2ccccc2S1 ZINC000001043795 219357475 /nfs/dbraw/zinc/35/74/75/219357475.db2.gz COQMYOKLDGRWKY-JOCHJYFZSA-N -1 3 361.466 5.759 50 0 FKAAHM COc1ccccc1[C@@H]1CC(c2ccccc2[O-])=Nc2ccccc2S1 ZINC000001043894 219357302 /nfs/dbraw/zinc/35/73/02/219357302.db2.gz COQMYOKLDGRWKY-QFIPXVFZSA-N -1 3 361.466 5.759 50 0 FKAAHM [O-]c1ccccc1C1=Nc2ccccc2S[C@@H](c2ccc(Cl)cc2)C1 ZINC000001043897 219357539 /nfs/dbraw/zinc/35/75/39/219357539.db2.gz BBINGBZMFOMNKD-OAQYLSRUSA-N -1 3 365.885 6.404 50 0 FKAAHM [O-]c1ccccc1C1=Nc2ccccc2S[C@H](c2ccc(Cl)cc2)C1 ZINC000001043898 210307507 /nfs/dbraw/zinc/30/75/07/210307507.db2.gz BBINGBZMFOMNKD-NRFANRHFSA-N -1 3 365.885 6.404 50 0 FKAAHM [O-]c1ccc(C2=Nc3ccccc3S[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000001043899 570476443 /nfs/dbraw/zinc/47/64/43/570476443.db2.gz RJSHIIMXIGGILA-NRFANRHFSA-N -1 3 365.885 6.404 50 0 FKAAHM [O-]c1ccc(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000001043900 219357522 /nfs/dbraw/zinc/35/75/22/219357522.db2.gz RJSHIIMXIGGILA-OAQYLSRUSA-N -1 3 365.885 6.404 50 0 FKAAHM Cc1cccc(C(C)(C)C)c1[N-]S(=O)(=O)c1c(C)c(C)c(C)c(C)c1C ZINC000001048716 210308089 /nfs/dbraw/zinc/30/80/89/210308089.db2.gz RPEAHGBEDSDDPK-UHFFFAOYSA-N -1 3 373.562 5.635 50 0 FKAAHM O=S(=O)([N-]c1cc(Cl)c(Cl)cc1Cl)c1ccccc1Cl ZINC000001065056 210311424 /nfs/dbraw/zinc/31/14/24/210311424.db2.gz YVVUFRUDAWTUIA-UHFFFAOYSA-N -1 3 371.072 5.101 50 0 FKAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(CSc3ccccc3)cc2)cc1 ZINC000001085973 219367687 /nfs/dbraw/zinc/36/76/87/219367687.db2.gz JBRICZKQEBBDNK-UHFFFAOYSA-N -1 3 369.511 5.088 50 0 FKAAHM CSc1ccccc1[N-]C(=O)c1ccc(COc2ccc(Cl)cc2)o1 ZINC000001109420 526177614 /nfs/dbraw/zinc/17/76/14/526177614.db2.gz NTHUFPVDNYUNBX-UHFFFAOYSA-N -1 3 373.861 5.486 50 0 FKAAHM Cc1cc(C(C)(C)C)cc(S(=O)(=O)[N-]c2ccccc2Cl)c1C ZINC000001110927 219371058 /nfs/dbraw/zinc/37/10/58/219371058.db2.gz AOZPQAYWXNFTFR-UHFFFAOYSA-N -1 3 351.899 5.055 50 0 FKAAHM O=C(C[C@H](c1ccccc1)c1cc(Cl)ccc1[O-])NC1CCCCC1 ZINC000001114007 219372672 /nfs/dbraw/zinc/37/26/72/219372672.db2.gz AUJFZIFWXOSLGQ-GOSISDBHSA-N -1 3 357.881 5.017 50 0 FKAAHM O=C(C[C@@H](c1ccccc1)c1cc(Cl)ccc1[O-])NC1CCCCC1 ZINC000001114008 219372260 /nfs/dbraw/zinc/37/22/60/219372260.db2.gz AUJFZIFWXOSLGQ-SFHVURJKSA-N -1 3 357.881 5.017 50 0 FKAAHM CSc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3)cc2)cc1 ZINC000001116518 210319437 /nfs/dbraw/zinc/31/94/37/210319437.db2.gz JFAPDGMYCOHUEG-UHFFFAOYSA-N -1 3 371.483 5.002 50 0 FKAAHM FC(F)(F)c1ccc(Cl)c([N-]c2nnc(-c3ccncc3)s2)c1 ZINC000001117523 219373151 /nfs/dbraw/zinc/37/31/51/219373151.db2.gz NELTYWCUMXMUAA-UHFFFAOYSA-N -1 3 356.760 5.016 50 0 FKAAHM O=C(Nc1cc(Cl)ccc1[O-])c1cc(-c2ccccc2)nc2ccccc21 ZINC000001136874 210322639 /nfs/dbraw/zinc/32/26/39/210322639.db2.gz KWTOXQCCTGQDTA-UHFFFAOYSA-N -1 3 374.827 5.513 50 0 FKAAHM CSc1ccccc1[N-]C(=O)c1c(C)onc1-c1ccccc1Cl ZINC000001148469 210326594 /nfs/dbraw/zinc/32/65/94/210326594.db2.gz WYUVXJAJYMHNKI-UHFFFAOYSA-N -1 3 358.850 5.278 50 0 FKAAHM CCc1cc(-c2n[nH]c(C)c2Oc2ccc(Cl)cc2)c([O-])cc1OC ZINC000001155592 219382580 /nfs/dbraw/zinc/38/25/80/219382580.db2.gz MGZDNPCWUPMUQF-UHFFFAOYSA-N -1 3 358.825 5.107 50 0 FKAAHM COc1ccc(-c2n[nH]c(C)c2Oc2ccc(-c3ccccc3)cc2)c([O-])c1 ZINC000001155690 570485335 /nfs/dbraw/zinc/48/53/35/570485335.db2.gz XJXWICFZCZDAAN-UHFFFAOYSA-N -1 3 372.424 5.559 50 0 FKAAHM CCc1cc(-c2n[nH]cc2Oc2ccc(-c3ccccc3)cc2)c([O-])cc1O ZINC000001155702 571050050 /nfs/dbraw/zinc/05/00/50/571050050.db2.gz HDZVYVXXPKLNTH-UHFFFAOYSA-N -1 3 372.424 5.510 50 0 FKAAHM Cc1[nH]nc(-c2ccc(O)cc2[O-])c1Oc1cccc(-c2ccccc2)c1 ZINC000001156101 206144412 /nfs/dbraw/zinc/14/44/12/206144412.db2.gz DZPKWVCGQDTVHX-UHFFFAOYSA-N -1 3 358.397 5.256 50 0 FKAAHM COc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccccc2C)c([O-])c1C ZINC000001162731 571279522 /nfs/dbraw/zinc/27/95/22/571279522.db2.gz XOTLKSGTSNQJHB-UHFFFAOYSA-N -1 3 362.351 5.094 50 0 FKAAHM O=C(COc1ccc(C2CCCCC2)cc1)Nc1cc(Cl)ccc1[O-] ZINC000001177552 219385534 /nfs/dbraw/zinc/38/55/34/219385534.db2.gz NFHKJLHBEIGACR-UHFFFAOYSA-N -1 3 359.853 5.111 50 0 FKAAHM CC(=O)C(=C([O-])c1ccccc1)[C@H]1c2ccccc2Oc2ccc(C)cc21 ZINC000001178496 206864443 /nfs/dbraw/zinc/86/44/43/206864443.db2.gz WJCDXMWCRHFOGU-PKTZIBPZSA-N -1 3 356.421 5.321 50 0 FKAAHM CC(=O)C(=C([O-])c1ccccc1)[C@@H]1c2ccccc2Oc2ccc(C)cc21 ZINC000001178497 570488753 /nfs/dbraw/zinc/48/87/53/570488753.db2.gz WJCDXMWCRHFOGU-DHIUTWEWSA-N -1 3 356.421 5.321 50 0 FKAAHM COc1cc(-c2nc3c(o2)c([O-])c(C(C)(C)C)cc3C(C)(C)C)ccc1O ZINC000001197012 219388590 /nfs/dbraw/zinc/38/85/90/219388590.db2.gz FFGNEUCEYNEXDI-UHFFFAOYSA-N -1 3 369.461 5.510 50 0 FKAAHM O=S(=O)([N-]c1ccc(Nc2ccccc2)cc1)c1ccc2ccccc2c1 ZINC000001217471 570494128 /nfs/dbraw/zinc/49/41/28/570494128.db2.gz DSKDJVUSPAMGGP-UHFFFAOYSA-N -1 3 374.465 5.384 50 0 FKAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc(C)c(C)c3)cc2)cc1 ZINC000001228468 570495219 /nfs/dbraw/zinc/49/52/19/570495219.db2.gz QYSFOQQDEXZCBV-UHFFFAOYSA-N -1 3 367.470 5.205 50 0 FKAAHM Cc1ccc([O-])c(C2=Nc3ccccc3N=C(c3ccc(Cl)cc3)C2)c1 ZINC000001244995 571044308 /nfs/dbraw/zinc/04/43/08/571044308.db2.gz XRPHDQZONGIJME-UHFFFAOYSA-N -1 3 360.844 5.999 50 0 FKAAHM COc1ccc(C2=Nc3ccccc3N=C(c3cc(C)ccc3[O-])C2)cc1 ZINC000001245404 571044177 /nfs/dbraw/zinc/04/41/77/571044177.db2.gz KIESUAVMCBJKCY-UHFFFAOYSA-N -1 3 356.425 5.355 50 0 FKAAHM COc1ccc(-c2c/c(=N\c3ccc(C)cc3)c3cc([O-])ccc3o2)cc1 ZINC000001251302 571044617 /nfs/dbraw/zinc/04/46/17/571044617.db2.gz MUBKVHNDBCTTTD-DARPEHSRSA-N -1 3 357.409 5.355 50 0 FKAAHM COc1ccc([O-])c(C2=Nc3ccccc3N=C(c3ccc(F)cc3)C2)c1 ZINC000001254581 571044566 /nfs/dbraw/zinc/04/45/66/571044566.db2.gz PYAHGPXGWIGTCD-UHFFFAOYSA-N -1 3 360.388 5.185 50 0 FKAAHM [O-]c1ccccc1-c1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1 ZINC000001270293 571045529 /nfs/dbraw/zinc/04/55/29/571045529.db2.gz SSKXSUPRSXYACN-UHFFFAOYSA-N -1 3 367.404 5.517 50 0 FKAAHM CCCc1cc(-c2onc(C)c2-c2cc3ccccc3o2)c([O-])cc1OC ZINC000001508603 571125011 /nfs/dbraw/zinc/12/50/11/571125011.db2.gz WEZALNQUCKRNAO-UHFFFAOYSA-N -1 3 363.413 5.730 50 0 FKAAHM Cc1ccccc1[N-]S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C ZINC000001516340 204012527 /nfs/dbraw/zinc/01/25/27/204012527.db2.gz UMORWCCAPGRCBK-UHFFFAOYSA-N -1 3 373.562 6.166 50 0 FKAAHM Cc1ccc([N-]S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1 ZINC000001516341 204011746 /nfs/dbraw/zinc/01/17/46/204011746.db2.gz KYSWVCRPNSPGJI-UHFFFAOYSA-N -1 3 373.562 6.166 50 0 FKAAHM O=C(Nc1cc(Cl)ccc1[O-])Nc1cc(C(F)(F)F)ccc1Cl ZINC000001752617 560184714 /nfs/dbraw/zinc/18/47/14/560184714.db2.gz OUDXRNQPVSMGDW-UHFFFAOYSA-N -1 3 365.138 5.362 50 0 in-vitro FKAAHM CCCCCCc1cc(C(=O)COc2cc(C)cc(C)c2)c(O)cc1[O-] ZINC000001776875 571192778 /nfs/dbraw/zinc/19/27/78/571192778.db2.gz VYJXBRVLPFQCMH-UHFFFAOYSA-N -1 3 356.462 5.099 50 0 FKAAHM CCc1ccc2oc(-c3ccc(OC)cc3)c/c(=N\c3ccc([O-])cc3)c2c1 ZINC000001892560 204022115 /nfs/dbraw/zinc/02/21/15/204022115.db2.gz SSMOTAROQUNPMO-YYDJUVGSSA-N -1 3 371.436 5.609 50 0 FKAAHM Cc1cc2c(cc1C)CSC(c1c([O-])ccc3ccccc31)SC2 ZINC000002060211 210378015 /nfs/dbraw/zinc/37/80/15/210378015.db2.gz XNFQEPQAXDDBTN-UHFFFAOYSA-N -1 3 352.524 6.341 50 0 aggregator FKAAHM CCCCCCc1cc(C(=O)Cc2cc3ccccc3o2)c(O)cc1[O-] ZINC000002132609 209394498 /nfs/dbraw/zinc/39/44/98/209394498.db2.gz DACKMMBUBIBVNM-UHFFFAOYSA-N -1 3 352.430 5.392 50 0 FKAAHM CSc1sc(-c2nc(C)cs2)c(C)c1-c1ccnc(=S)[n-]1 ZINC000002141704 570515267 /nfs/dbraw/zinc/51/52/67/570515267.db2.gz QHQLFKCLZGFDLI-UHFFFAOYSA-N -1 3 351.547 5.330 50 0 FKAAHM O=C([N-]C(=O)c1ccc(-c2cccs2)s1)SCc1cccs1 ZINC000002154092 570515618 /nfs/dbraw/zinc/51/56/18/570515618.db2.gz FJLVITNGSNYVOL-UHFFFAOYSA-N -1 3 365.526 5.321 50 0 FKAAHM [O-]c1c(-c2ccccc2)cc(-c2ccccc2)c(Cl)c1-c1ccccc1 ZINC000002166032 204027294 /nfs/dbraw/zinc/02/72/94/204027294.db2.gz MPMXYZJXGPCSMW-UHFFFAOYSA-N -1 3 356.852 7.047 50 0 FKAAHM [O-]c1c(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)ccc2ccccc21 ZINC000002176620 571283228 /nfs/dbraw/zinc/28/32/28/571283228.db2.gz DIZFALNYAXGZEC-UHFFFAOYSA-N -1 3 362.432 6.270 50 0 FKAAHM Cc1cc2c(cc1C)CSC(c1ccc3ccccc3c1[O-])SC2 ZINC000002267454 210388055 /nfs/dbraw/zinc/38/80/55/210388055.db2.gz USUYEDOCOSWADU-UHFFFAOYSA-N -1 3 352.524 6.341 50 0 FKAAHM COc1ccc(-c2nc3c(o2)c([O-])c(C(C)(C)C)cc3C(C)(C)C)cc1 ZINC000002270149 210388811 /nfs/dbraw/zinc/38/88/11/210388811.db2.gz KOLSCRFLAJUDMV-UHFFFAOYSA-N -1 3 353.462 5.804 50 0 FKAAHM O=C([N-]C1=NC2=C(CCCC2)C2(CCCCC2)S1)Nc1ccccc1 ZINC000002314865 571317519 /nfs/dbraw/zinc/31/75/19/571317519.db2.gz DGUOATOKQQHQKF-UHFFFAOYSA-N -1 3 355.507 5.442 50 0 FKAAHM O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(Cc2ccccc2)c1[O-] ZINC000002506173 570522757 /nfs/dbraw/zinc/52/27/57/570522757.db2.gz HUIODSPEQISQRV-UHFFFAOYSA-N -1 3 372.251 5.542 50 0 FKAAHM O=C(CCCSc1nnc([N-]c2ccccc2F)s1)c1ccccc1 ZINC000002618467 571339247 /nfs/dbraw/zinc/33/92/47/571339247.db2.gz ZDUYNDCTRPPBJR-UHFFFAOYSA-N -1 3 373.478 5.176 50 0 FKAAHM CSc1ccccc1[N-]C(=O)c1ccc(COc2cccc(Cl)c2)o1 ZINC000002761469 571340874 /nfs/dbraw/zinc/34/08/74/571340874.db2.gz WZCPYSXDCDWLCM-UHFFFAOYSA-N -1 3 373.861 5.486 50 0 FKAAHM O=S(=O)([N-]c1ccccc1Cl)c1cc(Cl)c(Cl)cc1Cl ZINC000002840589 570535786 /nfs/dbraw/zinc/53/57/86/570535786.db2.gz OBJKFEOGZGVYQG-UHFFFAOYSA-N -1 3 371.072 5.101 50 0 FKAAHM Cc1cc(C)c([N-]S(=O)(=O)c2cc(C(C)(C)C)cc(C)c2C)c(C)c1 ZINC000002840703 204061072 /nfs/dbraw/zinc/06/10/72/204061072.db2.gz XLGHWVROLZDAGB-UHFFFAOYSA-N -1 3 359.535 5.327 50 0 FKAAHM [O-]c1ccc(Cc2ccccc2Cl)cc1-c1nc2ccccc2s1 ZINC000002857176 570538774 /nfs/dbraw/zinc/53/87/74/570538774.db2.gz XJJHVWLLOZMAQS-UHFFFAOYSA-N -1 3 351.858 5.913 50 0 FKAAHM CC(C)N(C(=O)C[C@@H](c1ccccc1)c1cc(Cl)ccc1[O-])C(C)C ZINC000002859415 570539184 /nfs/dbraw/zinc/53/91/84/570539184.db2.gz FSMPIXPHEVVHEL-SFHVURJKSA-N -1 3 359.897 5.213 50 0 FKAAHM CC(C)N(C(=O)C[C@H](c1ccccc1)c1cc(Cl)ccc1[O-])C(C)C ZINC000002859416 570539229 /nfs/dbraw/zinc/53/92/29/570539229.db2.gz FSMPIXPHEVVHEL-GOSISDBHSA-N -1 3 359.897 5.213 50 0 FKAAHM COc1ccccc1-c1nc2c(o1)c([O-])c(C(C)(C)C)cc2C(C)(C)C ZINC000002945690 570544931 /nfs/dbraw/zinc/54/49/31/570544931.db2.gz FKTGVUBEISOOCX-UHFFFAOYSA-N -1 3 353.462 5.804 50 0 FKAAHM CC(C)(C)c1ccc([C@@H]2SCC(=O)N2c2cc(Cl)ccc2[O-])cc1 ZINC000002949766 571342180 /nfs/dbraw/zinc/34/21/80/571342180.db2.gz HJUVSKVTNHJXJW-SFHVURJKSA-N -1 3 361.894 5.122 50 0 FKAAHM CC(C)(C)c1ccc([C@H]2SCC(=O)N2c2cc(Cl)ccc2[O-])cc1 ZINC000002949769 204070840 /nfs/dbraw/zinc/07/08/40/204070840.db2.gz HJUVSKVTNHJXJW-GOSISDBHSA-N -1 3 361.894 5.122 50 0 FKAAHM CCc1c([O-])c(-c2ccccc2)c(=O)n(-c2ccccc2)c1-c1ccccc1 ZINC000003126175 570552231 /nfs/dbraw/zinc/55/22/31/570552231.db2.gz JHUWHRCMCKFQPV-UHFFFAOYSA-N -1 3 367.448 5.440 50 0 FKAAHM CCOc1c(C(C)C)cc([N-]S(=O)(=O)c2ccccc2)cc1C(C)C ZINC000003138917 206159341 /nfs/dbraw/zinc/15/93/41/206159341.db2.gz SSLQFXUDNDRYKJ-UHFFFAOYSA-N -1 3 361.507 5.133 50 0 FKAAHM Cc1ccc2c(c1)-c1c(sn(-c3ccccc3[O-])c1=S)C(C)(C)N2 ZINC000003176801 571345263 /nfs/dbraw/zinc/34/52/63/571345263.db2.gz IUKBYDRSTAXRMC-UHFFFAOYSA-N -1 3 354.500 5.610 50 0 FKAAHM Cc1cccc([N-]S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1 ZINC000003183430 571345298 /nfs/dbraw/zinc/34/52/98/571345298.db2.gz SGVZFSFREIMYMC-UHFFFAOYSA-N -1 3 373.562 6.166 50 0 FKAAHM O=C1c2cc3ccccc3c(-c3ccccc3)c2C(=O)N1c1ccc([O-])cc1 ZINC000003202593 204081553 /nfs/dbraw/zinc/08/15/53/204081553.db2.gz HNXXQWOKHRICPI-UHFFFAOYSA-N -1 3 365.388 5.013 50 0 FKAAHM O=c1nc(CSc2ccc(F)cc2)[n-]c2scc(-c3ccccc3)c21 ZINC000003314507 571347173 /nfs/dbraw/zinc/34/71/73/571347173.db2.gz PBQDSDIIBZXNMA-UHFFFAOYSA-N -1 3 368.458 5.083 50 0 FKAAHM Fc1ccc(CSc2nnc([N-]c3ccccc3F)s2)c(Cl)c1 ZINC000003337471 571180751 /nfs/dbraw/zinc/18/07/51/571180751.db2.gz NZLMQCVJARIOCC-UHFFFAOYSA-N -1 3 369.849 5.506 50 0 FKAAHM O=C(OCc1ccccc1Oc1ccccc1)c1ccc(Cl)cc1[O-] ZINC000003357528 204095192 /nfs/dbraw/zinc/09/51/92/204095192.db2.gz WRENBEIJGNYTAK-UHFFFAOYSA-N -1 3 354.789 5.195 50 0 FKAAHM Cc1ccc(C(=O)[C@@H](C)Sc2nnc([N-]c3ccccc3F)s2)cc1 ZINC000003443412 206161903 /nfs/dbraw/zinc/16/19/03/206161903.db2.gz BOCSUQOMFUZAGS-GFCCVEGCSA-N -1 3 373.478 5.093 50 0 FKAAHM Cc1ccc(C(=O)[C@H](C)Sc2nnc([N-]c3ccccc3F)s2)cc1 ZINC000003443416 206162036 /nfs/dbraw/zinc/16/20/36/206162036.db2.gz BOCSUQOMFUZAGS-LBPRGKRZSA-N -1 3 373.478 5.093 50 0 FKAAHM CCCC1CCC(c2ccc(-c3noc(-c4ccc([O-])cc4)n3)cc2)CC1 ZINC000003583683 571185614 /nfs/dbraw/zinc/18/56/14/571185614.db2.gz KOMUGGSVYFHWOS-UHFFFAOYSA-N -1 3 362.473 6.183 50 0 FKAAHM CCCC1CCC(c2ccc(-c3nc(-c4ccc([O-])cc4)no3)cc2)CC1 ZINC000003583776 204107666 /nfs/dbraw/zinc/10/76/66/204107666.db2.gz DFFCZUHLOWWTBC-UHFFFAOYSA-N -1 3 362.473 6.183 50 0 FKAAHM Cc1ccc(C(=O)c2oc3ccccc3c2[N-]C(=O)c2cccs2)cc1 ZINC000003655317 571187078 /nfs/dbraw/zinc/18/70/78/571187078.db2.gz ZWIVZEKERSOZJP-UHFFFAOYSA-N -1 3 361.422 5.286 50 0 FKAAHM O=C([N-]c1c2ccccc2oc1C(=O)c1ccc(F)cc1)c1cccs1 ZINC000003655406 571187097 /nfs/dbraw/zinc/18/70/97/571187097.db2.gz YGILIMIPSIYLBI-UHFFFAOYSA-N -1 3 365.385 5.117 50 0 FKAAHM O=C([N-]c1c2ccccc2oc1C(=O)c1ccc(Cl)cc1)c1ccco1 ZINC000003655407 571187132 /nfs/dbraw/zinc/18/71/32/571187132.db2.gz BVEMLSQFKADVTM-UHFFFAOYSA-N -1 3 365.772 5.163 50 0 FKAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3oc4c(c3c2)CCCC4)c(C)c1 ZINC000003893838 570570696 /nfs/dbraw/zinc/57/06/96/570570696.db2.gz NYGWNSBCKCLGJO-UHFFFAOYSA-N -1 3 369.486 5.038 50 0 FKAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3oc4c(c3c2)CCCC4)cc1C ZINC000003893931 204112845 /nfs/dbraw/zinc/11/28/45/204112845.db2.gz IEJOMFKZTCIUJU-UHFFFAOYSA-N -1 3 369.486 5.038 50 0 aggregator FKAAHM Cc1ccc([C@@H]2c3c(n[n-]c3-c3ccccc3)C(=O)N2c2ccccc2)cc1 ZINC000003899680 571188816 /nfs/dbraw/zinc/18/88/16/571188816.db2.gz BVUXMMNJQACRST-HSZRJFAPSA-N -1 3 365.436 5.135 50 0 FKAAHM Cc1ccc([C@@H]2c3c(-c4ccccc4)n[n-]c3C(=O)N2c2ccccc2)cc1 ZINC000003899680 571188813 /nfs/dbraw/zinc/18/88/13/571188813.db2.gz BVUXMMNJQACRST-HSZRJFAPSA-N -1 3 365.436 5.135 50 0 FKAAHM Cc1ccc([C@H]2c3c(n[n-]c3-c3ccccc3)C(=O)N2c2ccccc2)cc1 ZINC000003899681 571188938 /nfs/dbraw/zinc/18/89/38/571188938.db2.gz BVUXMMNJQACRST-QHCPKHFHSA-N -1 3 365.436 5.135 50 0 FKAAHM Cc1ccc([C@H]2c3c(-c4ccccc4)n[n-]c3C(=O)N2c2ccccc2)cc1 ZINC000003899681 571188934 /nfs/dbraw/zinc/18/89/34/571188934.db2.gz BVUXMMNJQACRST-QHCPKHFHSA-N -1 3 365.436 5.135 50 0 FKAAHM Cc1ccsc1/C=C/c1nc(-c2ccccc2[O-])n(-c2ccccc2)n1 ZINC000003906355 570571348 /nfs/dbraw/zinc/57/13/48/570571348.db2.gz AOJRCRXAEFZHMR-VAWYXSNFSA-N -1 3 359.454 5.180 50 0 FKAAHM Cc1c([O-])c(-c2ccccc2)c(=O)n(-c2ccccc2)c1-c1ccccc1 ZINC000003957024 570572257 /nfs/dbraw/zinc/57/22/57/570572257.db2.gz CMRQACMRWZGVRQ-UHFFFAOYSA-N -1 3 353.421 5.186 50 0 FKAAHM Cc1c(Cl)ccc2c(=O)c(-c3ncc(C(F)(F)F)cc3Cl)c[n-]c12 ZINC000004002916 571353890 /nfs/dbraw/zinc/35/38/90/571353890.db2.gz YDQRFTHVGQQGQU-UHFFFAOYSA-N -1 3 373.161 5.224 50 0 FKAAHM Cc1ccccc1C(=O)Nc1ccc([O-])c(-c2nc3ccccc3s2)c1 ZINC000004031655 570573603 /nfs/dbraw/zinc/57/36/03/570573603.db2.gz BBLXMSNZSUVVNZ-UHFFFAOYSA-N -1 3 360.438 5.230 50 0 FKAAHM COc1ccc(-c2c/c(=N\c3ccc(C)cc3C)c3cc([O-])ccc3o2)cc1 ZINC000004056541 571354577 /nfs/dbraw/zinc/35/45/77/571354577.db2.gz RIPFAZQCLABBKL-YYDJUVGSSA-N -1 3 371.436 5.663 50 0 FKAAHM O=C(Nc1ccc([O-])c(-c2nc3ccccc3s2)c1)c1ccc(F)cc1 ZINC000004071243 570574828 /nfs/dbraw/zinc/57/48/28/570574828.db2.gz RJHDJVZBNPHCDK-UHFFFAOYSA-N -1 3 364.401 5.060 50 0 FKAAHM O=C(Nc1ccc([O-])c(-c2nc3ccccc3s2)c1)C1CCCCC1 ZINC000004072472 570664317 /nfs/dbraw/zinc/66/43/17/570664317.db2.gz BCGQUCSRKLRJHE-UHFFFAOYSA-N -1 3 352.459 5.188 50 0 FKAAHM CCCCc1c([O-])c2c(n(-c3ccccc3)c1=O)[C@@]1(C)CC[C@@H]2C1(C)C ZINC000004114536 570576772 /nfs/dbraw/zinc/57/67/72/570576772.db2.gz JLHXBMHJBVXVAG-GAJHUEQPSA-N -1 3 351.490 5.061 50 0 FKAAHM CCCCc1c([O-])c2c(n(-c3ccccc3)c1=O)[C@]1(C)CC[C@H]2C1(C)C ZINC000004114537 204122383 /nfs/dbraw/zinc/12/23/83/204122383.db2.gz JLHXBMHJBVXVAG-HXOBKFHXSA-N -1 3 351.490 5.061 50 0 FKAAHM COc1ccc([O-])c(C2=Nc3ccccc3N=C(c3cccc(C)c3)C2)c1 ZINC000004122097 571355792 /nfs/dbraw/zinc/35/57/92/571355792.db2.gz ZQFMUSTYSQDUIU-UHFFFAOYSA-N -1 3 356.425 5.355 50 0 FKAAHM COc1ccc([O-])c(C2=Nc3ccccc3N=C(c3ccc(C)cc3)C2)c1 ZINC000004122098 571355771 /nfs/dbraw/zinc/35/57/71/571355771.db2.gz MAKAMABDXDHHOV-UHFFFAOYSA-N -1 3 356.425 5.355 50 0 FKAAHM [O-]c1cccc2ccc(/C=C/c3cccc(OCc4ccccc4)c3)nc12 ZINC000004123923 570577771 /nfs/dbraw/zinc/57/77/71/570577771.db2.gz KBDAQCVTRXYKRT-WYMLVPIESA-N -1 3 353.421 5.690 50 0 FKAAHM Cc1nn(-c2ccccc2)c(Cl)c1/C=C/c1ccc2cccc([O-])c2n1 ZINC000004151172 207003241 /nfs/dbraw/zinc/00/32/41/207003241.db2.gz HXSXFZPKJQHSTC-OUKQBFOZSA-N -1 3 361.832 5.258 50 0 FKAAHM [O-]c1ccc(Cl)c(C(c2c[nH]c3ccccc32)c2c[nH]c3ccccc32)c1 ZINC000004164966 207004046 /nfs/dbraw/zinc/00/40/46/207004046.db2.gz JIUAOHTYXJINSE-UHFFFAOYSA-N -1 3 372.855 6.188 50 0 FKAAHM Cc1cc(C)cc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)c1 ZINC000004176525 571356475 /nfs/dbraw/zinc/35/64/75/571356475.db2.gz JBSVODBYUWEREP-UHFFFAOYSA-N -1 3 374.465 5.538 50 0 FKAAHM Cc1cc([N-]C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)no1 ZINC000004248146 207009345 /nfs/dbraw/zinc/00/93/45/207009345.db2.gz BBDMMXTVJGOPMX-UHFFFAOYSA-N -1 3 370.714 5.168 50 0 FKAAHM [O-]c1cccc(/C=C/c2ccc3cccc(OCc4ccccc4)c3n2)c1 ZINC000004303039 570583844 /nfs/dbraw/zinc/58/38/44/570583844.db2.gz LPZXXDXKRMMCJE-WYMLVPIESA-N -1 3 353.421 5.690 50 0 FKAAHM CCc1ccc(NC(=O)c2oc3ccccc3c2[N-]C(=O)c2ccco2)cc1 ZINC000004341967 570749462 /nfs/dbraw/zinc/74/94/62/570749462.db2.gz NDTQHUFDYXIXDW-UHFFFAOYSA-N -1 3 374.396 5.093 50 0 FKAAHM O=c1c(-c2ccccc2)c([O-])cc(-c2ccc(F)cc2)n1-c1ccccc1 ZINC000004375749 204135056 /nfs/dbraw/zinc/13/50/56/204135056.db2.gz FUQOOKYYANAEIF-UHFFFAOYSA-N -1 3 357.384 5.016 50 0 FKAAHM O=C([N-]c1nnc(-c2cc(Cl)ccc2Cl)o1)c1ccc(Cl)s1 ZINC000004479419 219577618 /nfs/dbraw/zinc/57/76/18/219577618.db2.gz VLMZHQQBVKQEON-UHFFFAOYSA-N -1 3 374.636 5.011 50 0 FKAAHM O=C([N-]c1nnc(C2CCCCC2)s1)c1c(Cl)cccc1Cl ZINC000004558822 570596274 /nfs/dbraw/zinc/59/62/74/570596274.db2.gz KETFFGYOVFBHSX-UHFFFAOYSA-N -1 3 356.278 5.145 50 0 FKAAHM CCCOc1cc([O-])c(-c2n[nH]c(C)c2Oc2ccccc2)cc1CC ZINC000004567540 204147957 /nfs/dbraw/zinc/14/79/57/204147957.db2.gz IKFRYQZWFFQVKU-UHFFFAOYSA-N -1 3 352.434 5.234 50 0 FKAAHM CCCc1ccc(Oc2c(C)[nH]nc2-c2ccc(OC)c(C)c2[O-])cc1 ZINC000004567541 207029271 /nfs/dbraw/zinc/02/92/71/207029271.db2.gz YNWOQBCMNIZQKG-UHFFFAOYSA-N -1 3 352.434 5.153 50 0 FKAAHM CC(C)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000004582903 207029051 /nfs/dbraw/zinc/02/90/51/207029051.db2.gz UHUHDVGYLSYYGD-QHCPKHFHSA-N -1 3 373.496 5.067 50 0 FKAAHM CC(C)C[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000004582904 570596743 /nfs/dbraw/zinc/59/67/43/570596743.db2.gz 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570605591 /nfs/dbraw/zinc/60/55/91/570605591.db2.gz FGUVQBRVLOZUOC-UHFFFAOYSA-N -1 3 366.461 5.543 50 0 FKAAHM CCCc1ccc(Oc2c(C)[nH]nc2-c2ccc(OCC)cc2[O-])cc1 ZINC000004755692 570605721 /nfs/dbraw/zinc/60/57/21/570605721.db2.gz GXWBCHYVZFNGPZ-UHFFFAOYSA-N -1 3 352.434 5.234 50 0 FKAAHM CCOc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccccc2)c([O-])c1C ZINC000004755758 571213490 /nfs/dbraw/zinc/21/34/90/571213490.db2.gz IFUZWHRSAAJBSB-UHFFFAOYSA-N -1 3 362.351 5.175 50 0 FKAAHM CCc1cc(-c2n[nH]c(C)c2Oc2ccccc2)c([O-])cc1OC(C)C ZINC000004755870 204161355 /nfs/dbraw/zinc/16/13/55/204161355.db2.gz WKXXNJWKZISLGE-UHFFFAOYSA-N -1 3 352.434 5.233 50 0 FKAAHM CCCc1ccc(Oc2c[nH]nc2-c2ccc(OCC)c(C)c2[O-])cc1 ZINC000004756227 204162021 /nfs/dbraw/zinc/16/20/21/204162021.db2.gz RCOGTTOYCOZRCK-UHFFFAOYSA-N -1 3 352.434 5.234 50 0 FKAAHM Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)c1C ZINC000004811283 204165725 /nfs/dbraw/zinc/16/57/25/204165725.db2.gz WLOUJDUARBUYAJ-UHFFFAOYSA-N -1 3 358.290 5.028 50 0 FKAAHM Cc1ccc2c(c1)-c1c(sn(-c3cc(C)ccc3[O-])c1=S)C(C)(C)N2 ZINC000004815272 570607997 /nfs/dbraw/zinc/60/79/97/570607997.db2.gz KOSTZYXZJCPTSZ-UHFFFAOYSA-N -1 3 368.527 5.918 50 0 FKAAHM O=C(Nc1cc(Cl)ccc1[O-])c1ccccc1CCc1ccccc1 ZINC000004833195 570609096 /nfs/dbraw/zinc/60/90/96/570609096.db2.gz SNXMQTUHYVHZLW-UHFFFAOYSA-N -1 3 351.833 5.083 50 0 FKAAHM [O-]c1cccc2ccc(/C=C/c3ccccc3OCc3ccccc3)nc12 ZINC000004845091 207054621 /nfs/dbraw/zinc/05/46/21/207054621.db2.gz IGXZYDWKAXMJOT-FYWRMAATSA-N -1 3 353.421 5.690 50 0 FKAAHM O=C([N-]c1ccc(F)cc1F)c1cc(-c2ccc(Cl)c(Cl)c2)on1 ZINC000004881187 570612502 /nfs/dbraw/zinc/61/25/02/570612502.db2.gz CGGYEBLREAFVBA-UHFFFAOYSA-N -1 3 369.154 5.179 50 0 FKAAHM Cc1cccc(Nc2c(-c3c([O-])ccc4ccccc43)nc3ncccn32)c1 ZINC000004903526 204174359 /nfs/dbraw/zinc/17/43/59/204174359.db2.gz OXYGRRACUYHEAD-UHFFFAOYSA-N -1 3 366.424 5.307 50 0 FKAAHM Cc1ccc(Nc2c(-c3cc4ccccc4cc3[O-])nc3ncccn32)cc1 ZINC000004903760 204174439 /nfs/dbraw/zinc/17/44/39/204174439.db2.gz 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ZINC000004988511 570571975 /nfs/dbraw/zinc/57/19/75/570571975.db2.gz QDZTWMCYWGSQPX-UHFFFAOYSA-N -1 3 358.397 5.070 50 0 FKAAHM CSc1ccccc1[N-]C(=O)c1ccc(COc2ccc(C)cc2)o1 ZINC000005033094 570577034 /nfs/dbraw/zinc/57/70/34/570577034.db2.gz RSWJTVSGLNFQII-UHFFFAOYSA-N -1 3 353.443 5.141 50 0 FKAAHM [O-]c1ccccc1-c1nc(/C=C/c2ccc(Cl)cc2)nn1-c1ccccc1 ZINC000005059541 207077707 /nfs/dbraw/zinc/07/77/07/207077707.db2.gz SRUAPPSVDABXAX-NTCAYCPXSA-N -1 3 373.843 5.464 50 0 FKAAHM C/C(=C\c1ccccc1)c1nc(-c2ccccc2[O-])n(-c2ccccc2)n1 ZINC000005060503 204188983 /nfs/dbraw/zinc/18/89/83/204188983.db2.gz PRUVRYQCVXFJOA-WUKNDPDISA-N -1 3 353.425 5.200 50 0 FKAAHM CCCCCCNC(=O)C[C@@H](c1ccccc1)c1cc(Cl)ccc1[O-] ZINC000005063828 570620520 /nfs/dbraw/zinc/62/05/20/570620520.db2.gz FFTXUVMCLPXDTB-SFHVURJKSA-N -1 3 359.897 5.264 50 0 FKAAHM CCCCCCNC(=O)C[C@H](c1ccccc1)c1cc(Cl)ccc1[O-] ZINC000005063829 210597259 /nfs/dbraw/zinc/59/72/59/210597259.db2.gz FFTXUVMCLPXDTB-GOSISDBHSA-N -1 3 359.897 5.264 50 0 FKAAHM Cc1ccc(NC(=O)c2oc3ccccc3c2[N-]C(=O)c2ccco2)cc1C ZINC000005107044 570585755 /nfs/dbraw/zinc/58/57/55/570585755.db2.gz IGYKQUKNLZYFBS-UHFFFAOYSA-N -1 3 374.396 5.147 50 0 FKAAHM [O-]c1cc(OCc2ccc(F)cc2)ccc1-c1n[nH]cc1-c1ccccc1 ZINC000005151464 570591731 /nfs/dbraw/zinc/59/17/31/570591731.db2.gz OZFIFAKIPCBWCV-UHFFFAOYSA-N -1 3 360.388 5.167 50 0 FKAAHM Cc1[nH]nc(-c2ccc(OCc3ccccc3F)cc2[O-])c1-c1ccccc1 ZINC000005155737 210228417 /nfs/dbraw/zinc/22/84/17/210228417.db2.gz BYQQPCNMCMJMBM-UHFFFAOYSA-N -1 3 374.415 5.476 50 0 FKAAHM Cc1sc2[n-]c([C@@H](C)Oc3ccc(Cl)cc3Cl)nc(=O)c2c1C ZINC000005171424 570677359 /nfs/dbraw/zinc/67/73/59/570677359.db2.gz OGWRMQXGXHFXPI-MRVPVSSYSA-N -1 3 369.273 5.048 50 0 FKAAHM Cc1sc2[n-]c([C@H](C)Oc3ccc(Cl)cc3Cl)nc(=O)c2c1C ZINC000005171427 570677282 /nfs/dbraw/zinc/67/72/82/570677282.db2.gz OGWRMQXGXHFXPI-QMMMGPOBSA-N -1 3 369.273 5.048 50 0 FKAAHM Cc1sc2[n-]c([C@@H](C)Oc3ccc(Cl)c(Cl)c3)nc(=O)c2c1C ZINC000005171628 204195289 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Cc1[nH]nc(-c2ccc(OCc3ccccc3)cc2[O-])c1-c1ccccc1 ZINC000005248521 570638952 /nfs/dbraw/zinc/63/89/52/570638952.db2.gz MXZUGYAIGYYLJC-UHFFFAOYSA-N -1 3 356.425 5.337 50 0 FKAAHM Cc1[nH]nc(-c2ccc(OCc3ccc(C)cc3)cc2[O-])c1-c1ccccc1 ZINC000005248770 570638990 /nfs/dbraw/zinc/63/89/90/570638990.db2.gz KZVRVOHRXRDILX-UHFFFAOYSA-N -1 3 370.452 5.645 50 0 FKAAHM Cc1[nH]nc(-c2ccc(OCc3ccc(F)cc3)cc2[O-])c1-c1ccccc1 ZINC000005248789 570639038 /nfs/dbraw/zinc/63/90/38/570639038.db2.gz VWCOTWLZKURMBJ-UHFFFAOYSA-N -1 3 374.415 5.476 50 0 FKAAHM Cc1ccc(-c2[n-]nc3c2[C@@H](c2ccccc2)N(c2ccccc2)C3=O)cc1 ZINC000005248988 207090037 /nfs/dbraw/zinc/09/00/37/207090037.db2.gz CINKMFFABSGGRE-HSZRJFAPSA-N -1 3 365.436 5.135 50 0 FKAAHM Cc1ccc(-c2n[n-]c3c2[C@@H](c2ccccc2)N(c2ccccc2)C3=O)cc1 ZINC000005248988 207090034 /nfs/dbraw/zinc/09/00/34/207090034.db2.gz CINKMFFABSGGRE-HSZRJFAPSA-N -1 3 365.436 5.135 50 0 FKAAHM Cc1ccc(-c2[n-]nc3c2[C@H](c2ccccc2)N(c2ccccc2)C3=O)cc1 ZINC000005248990 570639072 /nfs/dbraw/zinc/63/90/72/570639072.db2.gz CINKMFFABSGGRE-QHCPKHFHSA-N -1 3 365.436 5.135 50 0 FKAAHM Cc1ccc(-c2n[n-]c3c2[C@H](c2ccccc2)N(c2ccccc2)C3=O)cc1 ZINC000005248990 570639069 /nfs/dbraw/zinc/63/90/69/570639069.db2.gz CINKMFFABSGGRE-QHCPKHFHSA-N -1 3 365.436 5.135 50 0 FKAAHM [O-]c1ccc(Cl)cc1-c1nc2cc(Cl)ccc2n1Cc1ccccc1 ZINC000005267015 207090477 /nfs/dbraw/zinc/09/04/77/207090477.db2.gz ZDNZEPZCXWDFDE-UHFFFAOYSA-N -1 3 369.251 5.764 50 0 FKAAHM COc1ccc(-c2c(C)[nH]nc2-c2ccc(OCC=C(C)C)cc2[O-])cc1 ZINC000005343552 203920394 /nfs/dbraw/zinc/92/03/94/203920394.db2.gz RUSRKNOFCVDTQC-UHFFFAOYSA-N -1 3 364.445 5.111 50 0 FKAAHM CCOc1ccc(/C=C/C(=O)c2nc3cc(Cl)c(Cl)cc3[n-]2)cc1 ZINC000005401155 570626456 /nfs/dbraw/zinc/62/64/56/570626456.db2.gz MKWLULKDUNXSOL-VMPITWQZSA-N -1 3 361.228 5.165 50 0 FKAAHM CC(C)(C)c1cc([O-])c(-c2ccccc2)c(=O)n1-c1ccc(Cl)cc1 ZINC000005408103 207099101 /nfs/dbraw/zinc/09/91/01/207099101.db2.gz ZICYLXSNVPLTDS-UHFFFAOYSA-N -1 3 353.849 5.161 50 0 FKAAHM Cc1noc(-c2ccc(OCc3ccccc3C)cc2[O-])c1-c1ccccc1 ZINC000005427064 210229141 /nfs/dbraw/zinc/22/91/41/210229141.db2.gz IQMLKSBBWGSTED-UHFFFAOYSA-N -1 3 371.436 5.910 50 0 FKAAHM COc1ccccc1-c1cnoc1-c1ccc(OCc2ccccc2)cc1[O-] ZINC000005450989 570658339 /nfs/dbraw/zinc/65/83/39/570658339.db2.gz RBQYKBXQFHGRMV-UHFFFAOYSA-N -1 3 373.408 5.302 50 0 FKAAHM Cc1noc(-c2ccc(OCc3ccc(C)cc3)cc2[O-])c1-c1ccccc1 ZINC000005451006 570658478 /nfs/dbraw/zinc/65/84/78/570658478.db2.gz CEUWOCBNUCAIOL-UHFFFAOYSA-N -1 3 371.436 5.910 50 0 FKAAHM COc1ccc(-c2onc(C(F)(F)F)c2-c2ccc(Cl)cc2)c([O-])c1 ZINC000005451687 570657730 /nfs/dbraw/zinc/65/77/30/570657730.db2.gz BVQDZSFUVFXFCD-UHFFFAOYSA-N -1 3 369.726 5.395 50 0 FKAAHM Cc1ccc2c(c1)sc(C(=O)[N-]c1nonc1-c1ccccc1)c2Cl ZINC000005451857 204209445 /nfs/dbraw/zinc/20/94/45/204209445.db2.gz HBVKQDPKGGDHRB-UHFFFAOYSA-N -1 3 369.833 5.165 50 0 FKAAHM [O-]c1cc(O)ccc1-c1onc(C(F)(F)F)c1-c1ccc(Cl)cc1 ZINC000005482807 570662442 /nfs/dbraw/zinc/66/24/42/570662442.db2.gz 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/nfs/dbraw/zinc/11/88/63/207118863.db2.gz ZWHJSVHFACAICT-RMKNXTFCSA-N -1 3 353.443 5.012 50 0 FKAAHM COc1cc2oc(-c3ccc(O)cc3[O-])cc2c(OC)c1CC=C(C)C ZINC000005854532 204227675 /nfs/dbraw/zinc/22/76/75/204227675.db2.gz DKVBYQAVNNRVNN-UHFFFAOYSA-N -1 3 354.402 5.037 50 0 endogenous,in-man FKAAHM CSc1nc(=S)c2sc3nc(CC(C)C)c4c(c3c2[n-]1)CCC4 ZINC000005858723 207119682 /nfs/dbraw/zinc/11/96/82/207119682.db2.gz OBHXVHKONUJLMB-UHFFFAOYSA-N -1 3 361.561 5.311 50 0 FKAAHM CCCCc1ccc(Nc2nc([O-])c(Cc3cccc(Cl)c3)s2)cc1 ZINC000005869451 207120337 /nfs/dbraw/zinc/12/03/37/207120337.db2.gz UAUCDSBEIWFFCH-SFHVURJKSA-N -1 3 372.921 5.335 50 0 FKAAHM CCCCc1ccc(Nc2nc([O-])c(Cc3cccc(Cl)c3)s2)cc1 ZINC000005869467 571167402 /nfs/dbraw/zinc/16/74/02/571167402.db2.gz UAUCDSBEIWFFCH-GOSISDBHSA-N -1 3 372.921 5.335 50 0 FKAAHM COc1ccccc1-c1cc(-c2ccccc2)nc(-c2ccccc2[O-])c1 ZINC000006040796 204234337 /nfs/dbraw/zinc/23/43/37/204234337.db2.gz ZPJRFDBNYCTAJP-UHFFFAOYSA-N -1 3 353.421 5.797 50 0 FKAAHM O=c1cc(-c2ccccc2)oc2cc(OC/C=C/c3ccccc3)cc([O-])c12 ZINC000006110787 570641402 /nfs/dbraw/zinc/64/14/02/570641402.db2.gz VXRQEDMGPFPQNN-JXMROGBWSA-N -1 3 370.404 5.258 50 0 FKAAHM S=C1CC(c2ccc(Sc3ccccc3)cc2)=Nc2ccccc2[N-]1 ZINC000006116160 571271253 /nfs/dbraw/zinc/27/12/53/571271253.db2.gz NOKVZZHHQACBIN-UHFFFAOYSA-N -1 3 360.507 6.102 50 0 FKAAHM [O-]c1ccccc1-c1nc(/C=C/c2ccccc2Cl)nn1-c1ccccc1 ZINC000006598326 207148428 /nfs/dbraw/zinc/14/84/28/207148428.db2.gz HZMBLJGFVCVFFB-CCEZHUSRSA-N -1 3 373.843 5.464 50 0 aggregator FKAAHM CC(C)(C)c1cc([N-]C(=O)[C@H](Sc2ccccc2)c2ccccc2)on1 ZINC000006648488 207149915 /nfs/dbraw/zinc/14/99/15/207149915.db2.gz FNXSSTCMNWEMSC-LJQANCHMSA-N -1 3 366.486 5.444 50 0 FKAAHM CC(C)(C)c1cc([N-]C(=O)[C@@H](Sc2ccccc2)c2ccccc2)on1 ZINC000006648492 219742632 /nfs/dbraw/zinc/74/26/32/219742632.db2.gz FNXSSTCMNWEMSC-IBGZPJMESA-N -1 3 366.486 5.444 50 0 FKAAHM CC1(C)[C@H]2CC[C@]1(C)c1c2c([O-])c(-c2ccccc2)c(=O)n1-c1ccccc1 ZINC000006664471 570651511 /nfs/dbraw/zinc/65/15/11/570651511.db2.gz RTTZAQOYYBUHHM-AVRWGWEMSA-N -1 3 371.480 5.385 50 0 FKAAHM CCOc1ccc(-c2onc(C)c2-c2ccc(Br)cc2)c([O-])c1 ZINC000006719468 571243409 /nfs/dbraw/zinc/24/34/09/571243409.db2.gz RDVOUMMHRSPPOT-UHFFFAOYSA-N -1 3 374.234 5.184 50 0 FKAAHM CCCCc1nc2sc3c([n-]c(SC)nc3=S)c2c2c1CCC2 ZINC000006783309 210701586 /nfs/dbraw/zinc/70/15/86/210701586.db2.gz PIXNJYQAPAAVIR-UHFFFAOYSA-N -1 3 361.561 5.455 50 0 FKAAHM CCOc1ccc(-c2c(-c3ccccn3)c(C)nn2-c2ccccc2)c([O-])c1 ZINC000006788115 204270014 /nfs/dbraw/zinc/27/00/14/204270014.db2.gz FHJGQMHZIFILFT-UHFFFAOYSA-N -1 3 371.440 5.014 50 0 FKAAHM Cc1ccc(COc2cc([O-])c3c(=O)cc(-c4ccccc4)oc3c2)cc1 ZINC000006798215 207166215 /nfs/dbraw/zinc/16/62/15/207166215.db2.gz JCNWFXLAYDFWMA-UHFFFAOYSA-N -1 3 358.393 5.053 50 0 FKAAHM Cc1cccc(COc2cc([O-])c3c(=O)cc(-c4ccccc4)oc3c2)c1 ZINC000006815785 207169014 /nfs/dbraw/zinc/16/90/14/207169014.db2.gz IHBIZDSFPJRTRI-UHFFFAOYSA-N -1 3 358.393 5.053 50 0 FKAAHM CC(C)(C)c1cc2cc(-c3nc4ccccc4[n-]3)c(=O)oc2c(C(C)(C)C)c1 ZINC000006917820 204281687 /nfs/dbraw/zinc/28/16/87/204281687.db2.gz DDQXELHKBSPERR-UHFFFAOYSA-N -1 3 374.484 5.931 50 0 FKAAHM Cc1sc2[n-]c([C@@H](C)Oc3cc(Cl)ccc3Cl)nc(=O)c2c1C ZINC000006974742 571256236 /nfs/dbraw/zinc/25/62/36/571256236.db2.gz NNSUWCATFGZLCX-MRVPVSSYSA-N -1 3 369.273 5.048 50 0 FKAAHM Cc1sc2[n-]c([C@H](C)Oc3cc(Cl)ccc3Cl)nc(=O)c2c1C ZINC000006974745 571256311 /nfs/dbraw/zinc/25/63/11/571256311.db2.gz NNSUWCATFGZLCX-QMMMGPOBSA-N -1 3 369.273 5.048 50 0 FKAAHM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2Cl)cc1 ZINC000006999018 207182252 /nfs/dbraw/zinc/18/22/52/207182252.db2.gz KLWOZUFXDWAFLV-UHFFFAOYSA-N -1 3 358.290 5.092 50 0 FKAAHM [O-]c1c(-c2ccccc2)nc2sc3c(c2c1-c1ccccc1)CCCC3 ZINC000007778790 207206024 /nfs/dbraw/zinc/20/60/24/207206024.db2.gz JDEVYKLLAGMVTG-UHFFFAOYSA-N -1 3 357.478 6.215 50 0 FKAAHM CCC(=O)Oc1ccc2ccccc2c1/C=C/c1ccc2cccc([O-])c2n1 ZINC000008036170 570676466 /nfs/dbraw/zinc/67/64/66/570676466.db2.gz UJEOZWFITJRSOG-BUHFOSPRSA-N -1 3 369.420 5.579 50 0 FKAAHM Cc1c(Cl)c(CSc2n[n-]c(-c3cccs3)n2)nc2ccccc12 ZINC000008231468 571359952 /nfs/dbraw/zinc/35/99/52/571359952.db2.gz CDEKCWYFIAQESL-UHFFFAOYSA-N -1 3 372.906 5.336 50 0 FKAAHM Cc1ccc(-c2nc(CSc3n[n-]c(-c4cccs4)n3)cs2)cc1 ZINC000008274155 571360194 /nfs/dbraw/zinc/36/01/94/571360194.db2.gz SMYMFQQNYDJDAF-UHFFFAOYSA-N -1 3 370.528 5.257 50 0 FKAAHM CCc1ccc2oc(C(=O)[N-]c3nc(-c4ccccc4)ns3)c(C)c2c1 ZINC000008614028 207239254 /nfs/dbraw/zinc/23/92/54/207239254.db2.gz YYMNHJSHVSCHKO-UHFFFAOYSA-N -1 3 363.442 5.074 50 0 FKAAHM c1csc(-c2nc(SCc3csc(Nc4ccccc4)n3)n[n-]2)c1 ZINC000008780182 571062102 /nfs/dbraw/zinc/06/21/02/571062102.db2.gz LTHBKYBFBWUURP-UHFFFAOYSA-N -1 3 371.516 5.026 50 0 FKAAHM Cc1c2cc(Cl)c(C)cc2oc1C(=O)[N-]c1nonc1-c1ccccc1 ZINC000008868625 571063694 /nfs/dbraw/zinc/06/36/94/571063694.db2.gz YVWVJJOJADLEPV-UHFFFAOYSA-N -1 3 367.792 5.005 50 0 FKAAHM Cc1ccc(-c2cc([N-]C(=O)[C@@H](C)Oc3ccc(Cl)c(C)c3)on2)cc1 ZINC000008915192 571071830 /nfs/dbraw/zinc/07/18/30/571071830.db2.gz PUPCTGJFRMDBKW-CQSZACIVSA-N -1 3 370.836 5.018 50 0 FKAAHM Cc1ccc(-c2cc([N-]C(=O)[C@H](C)Oc3ccc(Cl)c(C)c3)on2)cc1 ZINC000008915193 571071855 /nfs/dbraw/zinc/07/18/55/571071855.db2.gz PUPCTGJFRMDBKW-AWEZNQCLSA-N -1 3 370.836 5.018 50 0 FKAAHM Cc1ccc(-c2cc([N-]C(=O)[C@@H](C)Oc3ccc(C(C)C)cc3)on2)cc1 ZINC000008915198 204348975 /nfs/dbraw/zinc/34/89/75/204348975.db2.gz MWSZGNRVBKAPCC-MRXNPFEDSA-N -1 3 364.445 5.179 50 0 FKAAHM Cc1ccc(-c2cc([N-]C(=O)[C@H](C)Oc3ccc(C(C)C)cc3)on2)cc1 ZINC000008915199 207251364 /nfs/dbraw/zinc/25/13/64/207251364.db2.gz MWSZGNRVBKAPCC-INIZCTEOSA-N -1 3 364.445 5.179 50 0 FKAAHM Cc1ccc(C)c(COc2ccc(-c3n[nH]cc3-c3ccccc3)c([O-])c2)c1 ZINC000008971125 571085998 /nfs/dbraw/zinc/08/59/98/571085998.db2.gz XNXBXIJRQLCHAK-UHFFFAOYSA-N -1 3 370.452 5.645 50 0 FKAAHM C=Cc1ccc(COc2ccc(-c3n[nH]cc3-c3ccccc3)c([O-])c2)cc1 ZINC000008996428 571090774 /nfs/dbraw/zinc/09/07/74/571090774.db2.gz DUJGQPMWBIMXHC-UHFFFAOYSA-N -1 3 368.436 5.671 50 0 FKAAHM Cc1ccc(C(=O)Nc2cc(C)c([O-])c(-c3nc4ccccc4o3)c2)cc1 ZINC000009049080 570691237 /nfs/dbraw/zinc/69/12/37/570691237.db2.gz SPKUTKHNMUSRMP-UHFFFAOYSA-N -1 3 358.397 5.070 50 0 FKAAHM Cc1cc(NC(=O)CC(C)C)cc(-c2nc3cc(Cl)ccc3o2)c1[O-] ZINC000009053121 207254885 /nfs/dbraw/zinc/25/48/85/207254885.db2.gz XIBCVPCLWWLJBZ-UHFFFAOYSA-N -1 3 358.825 5.147 50 0 FKAAHM Cc1cc2nc(-c3cc(NC(=O)c4ccccc4)cc(C)c3[O-])oc2cc1C ZINC000009053315 570691252 /nfs/dbraw/zinc/69/12/52/570691252.db2.gz DEAPTQTZGJYSFE-UHFFFAOYSA-N -1 3 372.424 5.378 50 0 FKAAHM O=C([N-]c1nnc(-c2cc3ccccc3o2)o1)c1cc(Cl)ccc1Cl ZINC000009169339 571100174 /nfs/dbraw/zinc/10/01/74/571100174.db2.gz VKPRIJDTSQMTPT-UHFFFAOYSA-N -1 3 374.183 5.042 50 0 FKAAHM CCCC(=O)Nc1cc(C)c([O-])c(-c2nc3cc(C(C)C)ccc3o2)c1 ZINC000009341506 570694120 /nfs/dbraw/zinc/69/41/20/570694120.db2.gz ZJAQOMMWMVCXJR-UHFFFAOYSA-N -1 3 352.434 5.371 50 0 FKAAHM Cc1[nH]nc(-c2ccc(OCc3ccccc3)cc2[O-])c1Oc1ccccc1 ZINC000009350907 204364399 /nfs/dbraw/zinc/36/43/99/204364399.db2.gz CJEYWEGRBNXGIN-UHFFFAOYSA-N -1 3 372.424 5.462 50 0 FKAAHM Cc1[nH]nc(-c2ccc(OCc3ccccc3C)cc2[O-])c1-c1ccccc1 ZINC000009374736 210231035 /nfs/dbraw/zinc/23/10/35/210231035.db2.gz KVKTWSHLUSLXMR-UHFFFAOYSA-N -1 3 370.452 5.645 50 0 FKAAHM COCc1c2ccccc2oc1C(=O)[N-]c1ccccc1SC(F)F ZINC000009738941 207284655 /nfs/dbraw/zinc/28/46/55/207284655.db2.gz IFZBYOJZVDJKTG-UHFFFAOYSA-N -1 3 363.385 5.146 50 0 FKAAHM Cc1ccc(CC(=O)Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1 ZINC000010696694 206281333 /nfs/dbraw/zinc/28/13/33/206281333.db2.gz WUYVFGMFIREHRD-UHFFFAOYSA-N -1 3 374.465 5.159 50 0 FKAAHM Cc1ccc(-c2cc([N-]C(=O)COc3cc(C)ccc3C(C)C)on2)cc1 ZINC000011913874 570600142 /nfs/dbraw/zinc/60/01/42/570600142.db2.gz CQBZYLJKDPFGDK-UHFFFAOYSA-N -1 3 364.445 5.099 50 0 FKAAHM CCc1ccc2oc(C(=O)[N-]c3nc(-c4cccs4)ns3)c(C)c2c1 ZINC000011914370 570711261 /nfs/dbraw/zinc/71/12/61/570711261.db2.gz AHTMAIAJLIOGOI-UHFFFAOYSA-N -1 3 369.471 5.136 50 0 FKAAHM Cc1c2cc(C)ccc2oc1C(=O)[N-]c1nc(-c2ccc(C)cc2)ns1 ZINC000011914375 207329785 /nfs/dbraw/zinc/32/97/85/207329785.db2.gz KFESPFURYIHXDD-UHFFFAOYSA-N -1 3 363.442 5.129 50 0 FKAAHM Cc1c2cc(C)c(C)cc2oc1C(=O)[N-]c1nc(-c2cccs2)ns1 ZINC000011914749 570600875 /nfs/dbraw/zinc/60/08/75/570600875.db2.gz ZHHBJDPYZVFFJL-UHFFFAOYSA-N -1 3 369.471 5.190 50 0 FKAAHM Cc1c2cc(Cl)ccc2oc1C(=O)[N-]c1nc(-c2ccccc2)ns1 ZINC000011914925 570601302 /nfs/dbraw/zinc/60/13/02/570601302.db2.gz QMHLJVFQTJUSSR-UHFFFAOYSA-N -1 3 369.833 5.165 50 0 FKAAHM Cc1ccc2nc([N-]C(=O)c3cc(-c4ccc(Cl)cc4)on3)sc2c1 ZINC000011915752 570601432 /nfs/dbraw/zinc/60/14/32/570601432.db2.gz WSIJHJQTLWZEND-UHFFFAOYSA-N -1 3 369.833 5.165 50 0 FKAAHM COc1ccc(-c2c/c(=N\c3ccc([O-])cc3)c3ccccc3o2)cc1OC ZINC000012201669 206288416 /nfs/dbraw/zinc/28/84/16/206288416.db2.gz PNSQVMQZMGNPJD-LYBHJNIJSA-N -1 3 373.408 5.055 50 0 FKAAHM COc1ccc(/N=c2\cc(-c3ccc(OC)cc3)oc3ccc([O-])cc32)cc1 ZINC000012370965 568496694 /nfs/dbraw/zinc/49/66/94/568496694.db2.gz GZBUZCUHQUUESZ-DARPEHSRSA-N -1 3 373.408 5.055 50 0 FKAAHM COc1ccc(-c2c/c(=N\c3cccc(OC)c3)c3cc([O-])ccc3o2)cc1 ZINC000012370966 568496718 /nfs/dbraw/zinc/49/67/18/568496718.db2.gz RZSVCRJDCUYXPO-DARPEHSRSA-N -1 3 373.408 5.055 50 0 FKAAHM CC(C)(C)c1cc([N-]C(=O)c2sc3cccc(F)c3c2Cl)no1 ZINC000012381601 570740903 /nfs/dbraw/zinc/74/09/03/570740903.db2.gz YLFPYOJVBMEQJC-UHFFFAOYSA-N -1 3 352.818 5.232 50 0 FKAAHM Cc1ccc(N[C@H](C)c2nc(=O)c3c(-c4ccco4)csc3[n-]2)cc1C ZINC000012549354 207391481 /nfs/dbraw/zinc/39/14/81/207391481.db2.gz GYABWWRPSMGDHB-CYBMUJFWSA-N -1 3 365.458 5.035 50 0 FKAAHM Cc1ccc(N[C@@H](C)c2nc(=O)c3c(-c4ccco4)csc3[n-]2)cc1C ZINC000012549355 571179133 /nfs/dbraw/zinc/17/91/33/571179133.db2.gz GYABWWRPSMGDHB-ZDUSSCGKSA-N -1 3 365.458 5.035 50 0 FKAAHM CCCCC(=O)Nc1cc(C)c([O-])c(-c2nc3cc(Cl)ccc3o2)c1 ZINC000012651579 570755481 /nfs/dbraw/zinc/75/54/81/570755481.db2.gz JRPNAROYURKTGG-UHFFFAOYSA-N -1 3 358.825 5.291 50 0 FKAAHM Cc1cc2nc(-c3cc(NC(=O)CC(C)C)cc(C)c3[O-])oc2cc1C ZINC000012651608 220015694 /nfs/dbraw/zinc/01/56/94/220015694.db2.gz NHFQIGNDGQZZKR-UHFFFAOYSA-N -1 3 352.434 5.110 50 0 FKAAHM Cc1cccc(/N=c2/cc(-c3ccc4c(c3)OCO4)oc3ccc([O-])cc32)c1 ZINC000012659360 206294752 /nfs/dbraw/zinc/29/47/52/206294752.db2.gz YSLOIROZJYIFBR-CLCOLTQESA-N -1 3 371.392 5.075 50 0 FKAAHM COc1ccc(-c2c/c(=N/c3ccc(C)c(C)c3)c3cc([O-])ccc3o2)cc1 ZINC000012661414 571322614 /nfs/dbraw/zinc/32/26/14/571322614.db2.gz QJYOKSOCSDDHRK-LVWGJNHUSA-N -1 3 371.436 5.663 50 0 FKAAHM COc1ccc(-c2c/c(=N/c3cccc(C)c3)c3cc([O-])ccc3o2)cc1 ZINC000012661460 206294856 /nfs/dbraw/zinc/29/48/56/206294856.db2.gz FBRGMBUWXORKRD-FLFQWRMESA-N -1 3 357.409 5.355 50 0 FKAAHM Cc1cc2nc(-c3cc(NC(=O)C(C)(C)C)cc(C)c3[O-])oc2cc1C ZINC000012856682 570765491 /nfs/dbraw/zinc/76/54/91/570765491.db2.gz WRBWSGCKQFCWFO-UHFFFAOYSA-N -1 3 352.434 5.110 50 0 FKAAHM O=C(Nc1ccccc1[O-])c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 ZINC000012906231 571143250 /nfs/dbraw/zinc/14/32/50/571143250.db2.gz LDTCBKZZZNNXBF-UHFFFAOYSA-N -1 3 374.371 5.106 50 0 FKAAHM O=C(CCc1c2ccccc2[nH]c1-c1ccc(F)cc1)Nc1ccccc1[O-] ZINC000012907355 220040939 /nfs/dbraw/zinc/04/09/39/220040939.db2.gz MWZLMUYRCCLKLR-UHFFFAOYSA-N -1 3 374.415 5.251 50 0 FKAAHM O=C(Nc1ccccc1[O-])c1ccccc1-c1ncc(-c2ccccc2F)o1 ZINC000012909717 571143737 /nfs/dbraw/zinc/14/37/37/571143737.db2.gz GTNWVPWYEXHDRA-UHFFFAOYSA-N -1 3 374.371 5.106 50 0 FKAAHM O=C([N-]c1cc(F)ccc1F)c1sc2cccc(Cl)c2c1Cl ZINC000012921225 211009109 /nfs/dbraw/zinc/00/91/09/211009109.db2.gz AQIYLRWCNZLUDK-UHFFFAOYSA-N -1 3 358.196 5.739 50 0 FKAAHM Cc1ccc([O-])c(-c2cc(C(F)(F)C(F)F)nc(-c3ccccc3)n2)c1 ZINC000013123255 570773984 /nfs/dbraw/zinc/77/39/84/570773984.db2.gz JLUXSGBUZHLOLL-UHFFFAOYSA-N -1 3 362.326 5.182 50 0 FKAAHM CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[N-]OCCO ZINC000013685181 220085368 /nfs/dbraw/zinc/08/53/68/220085368.db2.gz ANMKTCMIIFBOGG-DOFZRALJSA-N -1 3 363.542 5.172 50 0 in-vivo FKAAHM COc1ccc(-c2c/c(=N/c3cc(C)cc(C)c3)c3cc([O-])ccc3o2)cc1 ZINC000013773824 211058338 /nfs/dbraw/zinc/05/83/38/211058338.db2.gz XBLJQCDXAODASW-LVWGJNHUSA-N -1 3 371.436 5.663 50 0 FKAAHM C[C@@H](Sc1ccc(F)cc1)c1nc(=O)c2c(-c3ccco3)csc2[n-]1 ZINC000014169376 206309725 /nfs/dbraw/zinc/30/97/25/206309725.db2.gz XOSSUTHRBQMJGZ-SNVBAGLBSA-N -1 3 372.446 5.237 50 0 FKAAHM C[C@H](Sc1ccc(F)cc1)c1nc(=O)c2c(-c3ccco3)csc2[n-]1 ZINC000014169377 206309357 /nfs/dbraw/zinc/30/93/57/206309357.db2.gz XOSSUTHRBQMJGZ-JTQLQIEISA-N -1 3 372.446 5.237 50 0 FKAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccccc2Cc2ccccc2)c(C)c1 ZINC000014227700 570814090 /nfs/dbraw/zinc/81/40/90/570814090.db2.gz HPKHINAAMCJMBY-UHFFFAOYSA-N -1 3 365.498 5.003 50 0 FKAAHM Cc1onc(-c2ccccc2)c1C(=O)[N-]c1ccccc1SC(F)F ZINC000014603117 220127290 /nfs/dbraw/zinc/12/72/90/220127290.db2.gz BJAMILSDMLKJRB-UHFFFAOYSA-N -1 3 360.385 5.217 50 0 FKAAHM CCC(CC)c1nnc([N-]C(=O)c2csc(-c3ccc(C)cc3)n2)s1 ZINC000014634746 206311985 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O=S(=O)([N-]C1CCCCCCCCCCC1)c1ccc(Cl)s1 ZINC000017074848 570866931 /nfs/dbraw/zinc/86/69/31/570866931.db2.gz ZUSOIJCLEYFVOB-UHFFFAOYSA-N -1 3 363.976 5.353 50 0 FKAAHM COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccccc3)cc2[O-])cc1 ZINC000018143398 220225084 /nfs/dbraw/zinc/22/50/84/220225084.db2.gz BWESOJDUGFHHBI-UHFFFAOYSA-N -1 3 372.424 5.037 50 0 FKAAHM COc1ccccc1-c1c[nH]nc1-c1ccc(OCc2ccccc2)cc1[O-] ZINC000018164896 220225808 /nfs/dbraw/zinc/22/58/08/220225808.db2.gz IZLOUSRSKHUMQL-UHFFFAOYSA-N -1 3 372.424 5.037 50 0 FKAAHM CC(=O)C(=C([O-])c1ccccc1)C(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000019853710 220300777 /nfs/dbraw/zinc/30/07/77/220300777.db2.gz KHMWKMUUXWDJBU-NRFANRHFSA-N -1 3 364.391 5.185 50 0 FKAAHM CC(=O)C(=C([O-])c1ccccc1)C(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000019853713 206329147 /nfs/dbraw/zinc/32/91/47/206329147.db2.gz KHMWKMUUXWDJBU-OAQYLSRUSA-N -1 3 364.391 5.185 50 0 FKAAHM CC(=O)C(=C([O-])c1ccccc1)[C@@H]1c2ccccc2Oc2ccc(C)cc21 ZINC000019853772 220301265 /nfs/dbraw/zinc/30/12/65/220301265.db2.gz 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ZINC000020070143 211266704 /nfs/dbraw/zinc/26/67/04/211266704.db2.gz PGJFLOUZVOBGJA-QFIPXVFZSA-N -1 3 356.421 5.321 50 0 FKAAHM CC(=O)C(=C([O-])c1ccc(C)cc1)C1c2ccccc2Oc2ccccc21 ZINC000020070144 571327906 /nfs/dbraw/zinc/32/79/06/571327906.db2.gz PGJFLOUZVOBGJA-JOCHJYFZSA-N -1 3 356.421 5.321 50 0 FKAAHM CC(=O)C(=C([O-])c1ccc(C)cc1)[C@@H]1c2ccccc2Oc2ccc(C)cc21 ZINC000020070160 220313106 /nfs/dbraw/zinc/31/31/06/220313106.db2.gz LXQVTKLGGIAVBB-BJKOFHAPSA-N -1 3 370.448 5.629 50 0 FKAAHM CC(=O)C(=C([O-])c1ccc(C)cc1)[C@@H]1c2ccccc2Oc2ccc(C)cc21 ZINC000020070161 211266550 /nfs/dbraw/zinc/26/65/50/211266550.db2.gz LXQVTKLGGIAVBB-DNQXCXABSA-N -1 3 370.448 5.629 50 0 FKAAHM CC(=O)C(=C([O-])c1ccc(C)cc1)[C@H]1c2ccccc2Oc2ccc(C)cc21 ZINC000020070163 571327904 /nfs/dbraw/zinc/32/79/04/571327904.db2.gz LXQVTKLGGIAVBB-ZEQRLZLVSA-N -1 3 370.448 5.629 50 0 FKAAHM CC(=O)C(=C([O-])c1ccc(C)cc1)[C@H]1c2ccccc2Oc2ccc(C)cc21 ZINC000020070165 220311810 /nfs/dbraw/zinc/31/18/10/220311810.db2.gz LXQVTKLGGIAVBB-RPWUZVMVSA-N -1 3 370.448 5.629 50 0 FKAAHM CC(=O)C(=C([O-])c1ccc(C)cc1)C1c2ccccc2Sc2ccccc21 ZINC000020070173 220312484 /nfs/dbraw/zinc/31/24/84/220312484.db2.gz ITQUHOKZWURZLM-QFIPXVFZSA-N -1 3 372.489 5.680 50 0 FKAAHM CC(=O)C(=C([O-])c1ccc(C)cc1)C1c2ccccc2Sc2ccccc21 ZINC000020070175 220311954 /nfs/dbraw/zinc/31/19/54/220311954.db2.gz ITQUHOKZWURZLM-JOCHJYFZSA-N -1 3 372.489 5.680 50 0 FKAAHM CCC/C=C/CN1CCC[C@@H]1c1ccc(C(=O)[N-]c2c(C)noc2C)s1 ZINC000020781516 211296134 /nfs/dbraw/zinc/29/61/34/211296134.db2.gz MZCFZWOZKRWDAK-FYCOFBDGSA-N -1 3 373.522 5.098 50 0 FKAAHM CCC/C=C/CN1CCC[C@H]1c1ccc(C(=O)[N-]c2c(C)noc2C)s1 ZINC000020781519 570925199 /nfs/dbraw/zinc/92/51/99/570925199.db2.gz MZCFZWOZKRWDAK-MOEXGYKKSA-N -1 3 373.522 5.098 50 0 FKAAHM Cc1ccc(-c2nsc([N-]C(=O)c3oc4cc(C)ccc4c3C)n2)s1 ZINC000021806060 211325930 /nfs/dbraw/zinc/32/59/30/211325930.db2.gz SMRQRWTXKSSREP-UHFFFAOYSA-N -1 3 369.471 5.190 50 0 FKAAHM Cc1ccc(-c2nsc([N-]C(=O)c3oc4ccc(F)cc4c3C)n2)s1 ZINC000021806064 211326062 /nfs/dbraw/zinc/32/60/62/211326062.db2.gz SKZYSBPPIVYUKX-UHFFFAOYSA-N -1 3 373.434 5.021 50 0 FKAAHM Cc1ccc(-c2nsc([N-]C(=O)c3oc4ccc(C)cc4c3C)n2)s1 ZINC000021806071 570934853 /nfs/dbraw/zinc/93/48/53/570934853.db2.gz URQLPWPVOQBUMU-UHFFFAOYSA-N -1 3 369.471 5.190 50 0 FKAAHM O=c1[n-]c(SCc2cccc(Cl)c2)nc2c(-c3ccccc3)c[nH]c21 ZINC000021883827 571336136 /nfs/dbraw/zinc/33/61/36/571336136.db2.gz PEGJIGRPIMYAHL-UHFFFAOYSA-N -1 3 367.861 5.276 50 0 FKAAHM O=c1[n-]c(SCc2ccc(Cl)cc2)nc2c(-c3ccccc3)c[nH]c21 ZINC000021883829 220369361 /nfs/dbraw/zinc/36/93/61/220369361.db2.gz BCZKMWVIDNZGMW-UHFFFAOYSA-N -1 3 367.861 5.276 50 0 FKAAHM Cc1ccc(SCC(=O)[N-]c2oncc2-c2ccc(Cl)cc2)cc1 ZINC000022656860 211358054 /nfs/dbraw/zinc/35/80/54/211358054.db2.gz JVXLAEHWQCBDRA-UHFFFAOYSA-N -1 3 358.850 5.034 50 0 FKAAHM CCC(CC)c1nnc([N-]C(=O)c2cc(Cl)sc2Cl)s1 ZINC000024754962 570981263 /nfs/dbraw/zinc/98/12/63/570981263.db2.gz VXZVFGKJNDRGBD-UHFFFAOYSA-N -1 3 350.296 5.062 50 0 FKAAHM [O-]c1cccc2ccc(/C=C/c3ccccc3OCc3ccccn3)nc12 ZINC000025175238 571140695 /nfs/dbraw/zinc/14/06/95/571140695.db2.gz JKMAYLFYBAYZMT-ACCUITESSA-N -1 3 354.409 5.085 50 0 FKAAHM Cc1ccc2nc([N-]C(=O)c3cc(-c4ccc(C)c(C)c4)on3)sc2c1 ZINC000027580752 571013986 /nfs/dbraw/zinc/01/39/86/571013986.db2.gz NRVRNWVONDVEKN-UHFFFAOYSA-N -1 3 363.442 5.129 50 0 FKAAHM Cc1ccc(-c2cc(C(=O)[N-]c3nc4ccc(Cl)cc4s3)no2)cc1 ZINC000027662285 571017115 /nfs/dbraw/zinc/01/71/15/571017115.db2.gz JQSAUIDLRIAVOQ-UHFFFAOYSA-N -1 3 369.833 5.165 50 0 FKAAHM Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)[N-]c2cc(-c3ccccc3)no2)c1 ZINC000027664443 571018381 /nfs/dbraw/zinc/01/83/81/571018381.db2.gz MJITVHKCICCQRM-INIZCTEOSA-N -1 3 364.445 5.179 50 0 FKAAHM Cc1ccc(C(C)C)c(O[C@H](C)C(=O)[N-]c2cc(-c3ccccc3)no2)c1 ZINC000027664444 571018671 /nfs/dbraw/zinc/01/86/71/571018671.db2.gz MJITVHKCICCQRM-MRXNPFEDSA-N -1 3 364.445 5.179 50 0 FKAAHM Cc1cc(C)c([N-]c2nnc(SCc3cccnc3)s2)c(Cl)c1 ZINC000027814282 571022154 /nfs/dbraw/zinc/02/21/54/571022154.db2.gz FBXSVAHYCMVUKJ-UHFFFAOYSA-N -1 3 362.911 5.239 50 0 FKAAHM Cc1c2ccc(C)cc2oc1C(=O)[N-]c1nc(-c2ccc(C)cc2)ns1 ZINC000027988957 571025158 /nfs/dbraw/zinc/02/51/58/571025158.db2.gz RFUYKEQMUNUPCU-UHFFFAOYSA-N -1 3 363.442 5.129 50 0 FKAAHM Cc1c2cc(Cl)c(C)cc2oc1C(=O)[N-]c1nonc1-c1cccs1 ZINC000027991700 571025373 /nfs/dbraw/zinc/02/53/73/571025373.db2.gz QMCLVCLNGMUHSX-UHFFFAOYSA-N -1 3 373.821 5.067 50 0 FKAAHM Cc1c2cc(C)c(C)cc2oc1C(=O)[N-]c1nc(-c2ccccc2)ns1 ZINC000028287322 571029126 /nfs/dbraw/zinc/02/91/26/571029126.db2.gz YMSIWPODPKEMCH-UHFFFAOYSA-N -1 3 363.442 5.129 50 0 FKAAHM O=C([N-]c1nnc(C2CCCCC2)s1)c1occc1-c1ccccc1 ZINC000029090332 571036574 /nfs/dbraw/zinc/03/65/74/571036574.db2.gz PJWJUPDGAOMEDL-UHFFFAOYSA-N -1 3 353.447 5.098 50 0 FKAAHM O=C(Nc1ccc(Nc2ccccc2)cc1)c1c[n-]nc1-c1ccccc1 ZINC000029112849 571036862 /nfs/dbraw/zinc/03/68/62/571036862.db2.gz FIVXEGUQUNIDDI-UHFFFAOYSA-N -1 3 354.413 5.073 50 0 FKAAHM CC(C)c1nnc([N-]C(=O)c2csc(-c3ccc(C(C)C)cc3)n2)s1 ZINC000029634919 571342700 /nfs/dbraw/zinc/34/27/00/571342700.db2.gz HUZHYAWBPTVHKX-UHFFFAOYSA-N -1 3 372.519 5.161 50 0 FKAAHM Cc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](c1ccc([O-])c(Br)c1)N2 ZINC000030779982 208004729 /nfs/dbraw/zinc/00/47/29/208004729.db2.gz RBUQBMYKAQGBLR-BKTGTZMESA-N -1 3 374.278 5.098 50 0 FKAAHM Cc1cc(C)c2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cc([O-])ccc1Br)N2 ZINC000030780922 571348445 /nfs/dbraw/zinc/34/84/45/571348445.db2.gz QQVQCYRXGSNZSV-AGRHKRQWSA-N -1 3 374.278 5.016 50 0 FKAAHM [O-]/N=c1/cc(-c2ccccc2)c2cc3c(cc2o1)OC1(CCCCC1)CC3 ZINC000030822737 208005601 /nfs/dbraw/zinc/00/56/01/208005601.db2.gz MHYUHMLPPRUCOI-GYHWCHFESA-N -1 3 361.441 5.418 50 0 FKAAHM CC(C)c1cc(C(=O)N2CCC[C@@H](C(F)(F)F)C2)c([O-])c(C(C)C)c1 ZINC000032721305 570780447 /nfs/dbraw/zinc/78/04/47/570780447.db2.gz CVFPEJDSCSJQOZ-CQSZACIVSA-N -1 3 357.416 5.054 50 0 FKAAHM CC(C)c1cc(C(=O)N2CCC[C@H](C(F)(F)F)C2)c([O-])c(C(C)C)c1 ZINC000032721306 208037004 /nfs/dbraw/zinc/03/70/04/208037004.db2.gz CVFPEJDSCSJQOZ-AWEZNQCLSA-N -1 3 357.416 5.054 50 0 FKAAHM O=C(Nc1ccccc1[O-])c1ccccc1-c1ccc(C(F)(F)F)cc1 ZINC000032855795 208049339 /nfs/dbraw/zinc/04/93/39/208049339.db2.gz LJAZDYQTCGZBBM-UHFFFAOYSA-N -1 3 357.331 5.330 50 0 FKAAHM O=C(Nc1ccccc1)c1sc([N-]c2ccccn2)nc1-c1ccccc1 ZINC000032899516 570839383 /nfs/dbraw/zinc/83/93/83/570839383.db2.gz RKNMJTVCMYRYAY-UHFFFAOYSA-N -1 3 372.453 5.201 50 0 FKAAHM Cc1ccc(-c2cnoc2[N-]C(=O)CSCc2ccc(Cl)cc2)cc1 ZINC000032984870 571082763 /nfs/dbraw/zinc/08/27/63/571082763.db2.gz VAGAQAKZAISOFX-UHFFFAOYSA-N -1 3 372.877 5.175 50 0 FKAAHM CCOc1cc([C@@H]2Nc3ccc(C)cc3[C@H]3OCCC[C@@H]23)cc(Cl)c1[O-] ZINC000033087892 571154599 /nfs/dbraw/zinc/15/45/99/571154599.db2.gz MOOKENYEKIKXLH-JBYOLUDKSA-N -1 3 373.880 5.387 50 0 FKAAHM CCOc1cc([C@H]2Nc3ccc(C)cc3[C@H]3OCCC[C@@H]23)cc(Cl)c1[O-] ZINC000033087893 568450698 /nfs/dbraw/zinc/45/06/98/568450698.db2.gz MOOKENYEKIKXLH-ZKYUUJBMSA-N -1 3 373.880 5.387 50 0 FKAAHM Cc1cc(C)c2c(c1)[C@H]1OCC[C@H]1[C@H](c1ccc([O-])c(Br)c1)N2 ZINC000033271189 571227192 /nfs/dbraw/zinc/22/71/92/571227192.db2.gz CIQUHVLYSKUYMO-AGRHKRQWSA-N -1 3 374.278 5.016 50 0 FKAAHM Cc1cc(C)c2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccc([O-])c(Br)c1)N2 ZINC000033271190 571227089 /nfs/dbraw/zinc/22/70/89/571227089.db2.gz CIQUHVLYSKUYMO-BKTGTZMESA-N -1 3 374.278 5.016 50 0 FKAAHM COc1ccc2nc(C)cc(Nc3cc4ccccc4cc3C(=O)[O-])c2c1 ZINC000055129222 571320781 /nfs/dbraw/zinc/32/07/81/571320781.db2.gz HZXDZAVSHLLURI-UHFFFAOYSA-N -1 3 358.397 5.147 50 0 FKAAHM Cc1cc(-c2nnc([N-]C(=O)c3sc4ccccc4c3Cl)o2)c(C)o1 ZINC000056907280 206383618 /nfs/dbraw/zinc/38/36/18/206383618.db2.gz LXJVUEGKGVNJPO-UHFFFAOYSA-N -1 3 373.821 5.067 50 0 FKAAHM O=C([N-]c1c(F)cccc1F)c1csc(-c2ccc(Cl)s2)n1 ZINC000057381401 205238709 /nfs/dbraw/zinc/23/87/09/205238709.db2.gz LRYHCKDUJQXLIC-UHFFFAOYSA-N -1 3 356.806 5.056 50 0 FKAAHM O=C([N-]c1ccccc1SC(F)(F)F)c1cc(F)c(F)cc1Cl ZINC000058166369 221101833 /nfs/dbraw/zinc/10/18/33/221101833.db2.gz LBAFQSHIFLGADV-UHFFFAOYSA-N -1 3 367.726 5.482 50 0 FKAAHM Cc1ccc(NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)c([O-])c1 ZINC000058190691 571127744 /nfs/dbraw/zinc/12/77/44/571127744.db2.gz YLIGYMSMGHGWED-UHFFFAOYSA-N -1 3 373.408 5.278 50 0 FKAAHM Cc1ccccc1-c1cc([N-]C(=O)N(C)Cc2c(F)cccc2Cl)on1 ZINC000058229634 571130079 /nfs/dbraw/zinc/13/00/79/571130079.db2.gz QDBSRSVAZAEDQP-UHFFFAOYSA-N -1 3 373.815 5.106 50 0 FKAAHM Cc1cc(C)c(C)c(SCc2nc3c4ccccc4oc3c(=O)[n-]2)c1C ZINC000061141753 570568440 /nfs/dbraw/zinc/56/84/40/570568440.db2.gz ATCQQWNYINODHH-UHFFFAOYSA-N -1 3 364.470 5.195 50 0 FKAAHM COc1c2cc(Cl)ccc2sc1C(=O)[N-]c1ccccc1SC ZINC000064756633 571240725 /nfs/dbraw/zinc/24/07/25/571240725.db2.gz QXUGREYEGVWBPK-UHFFFAOYSA-N -1 3 363.891 5.538 50 0 FKAAHM CC1=Nc2c(c(=O)[n-]n2C2CCCCCCC2)[C@H](c2cccnc2)S1 ZINC000071283696 205424438 /nfs/dbraw/zinc/42/44/38/205424438.db2.gz LEXJLIRSMYUYBD-KRWDZBQOSA-N -1 3 356.495 5.155 50 0 FKAAHM CC1=Nc2c(c(=O)[n-]n2C2CCCCCCC2)[C@@H](c2cccnc2)S1 ZINC000071283697 571269861 /nfs/dbraw/zinc/26/98/61/571269861.db2.gz LEXJLIRSMYUYBD-QGZVFWFLSA-N -1 3 356.495 5.155 50 0 FKAAHM CC1=Nc2c(c(=O)[n-]n2C2CCCCCC2)[C@H](c2ccc(O)cc2)S1 ZINC000071284906 571269847 /nfs/dbraw/zinc/26/98/47/571269847.db2.gz GWJPGVDVCINYES-KRWDZBQOSA-N -1 3 357.479 5.076 50 0 FKAAHM CC1=Nc2c(c(=O)[n-]n2C2CCCCCC2)[C@@H](c2ccc(O)cc2)S1 ZINC000071284907 221338956 /nfs/dbraw/zinc/33/89/56/221338956.db2.gz GWJPGVDVCINYES-QGZVFWFLSA-N -1 3 357.479 5.076 50 0 FKAAHM CC1=Nc2c(c(=O)[n-]n2C2CCCCCC2)[C@H](c2cccc(O)c2)S1 ZINC000071285935 571269982 /nfs/dbraw/zinc/26/99/82/571269982.db2.gz SVWYVBXPOPLMAU-KRWDZBQOSA-N -1 3 357.479 5.076 50 0 FKAAHM CC1=Nc2c(c(=O)[n-]n2C2CCCCCC2)[C@@H](c2cccc(O)c2)S1 ZINC000071285937 221340532 /nfs/dbraw/zinc/34/05/32/221340532.db2.gz SVWYVBXPOPLMAU-QGZVFWFLSA-N -1 3 357.479 5.076 50 0 FKAAHM O=C(Nc1ncccc1[O-])c1sc2cc(Cl)cc(Cl)c2c1Cl ZINC000071811244 221378787 /nfs/dbraw/zinc/37/87/87/221378787.db2.gz QRXCYBZTHWMJEI-UHFFFAOYSA-N -1 3 373.648 5.214 50 0 FKAAHM Cc1cc(NC(=O)c2cc(-c3cc(Cl)ccc3[O-])n[nH]2)ccc1C(C)C ZINC000072427483 571202025 /nfs/dbraw/zinc/20/20/25/571202025.db2.gz WTMJWASQIUMVFW-UHFFFAOYSA-N -1 3 369.852 5.120 50 0 FKAAHM Cc1cc(NC(=O)c2cc(-c3cc(Cl)ccc3[O-])[nH]n2)ccc1C(C)C ZINC000072427483 571202021 /nfs/dbraw/zinc/20/20/21/571202021.db2.gz WTMJWASQIUMVFW-UHFFFAOYSA-N -1 3 369.852 5.120 50 0 FKAAHM [O-]c1ccccc1-c1cc(-c2ccccc2)nc(NCc2ccccc2)n1 ZINC000075272815 571159161 /nfs/dbraw/zinc/15/91/61/571159161.db2.gz CGTMHFQLKDZAFZ-UHFFFAOYSA-N -1 3 353.425 5.128 50 0 FKAAHM O=c1nc(C(Cl)=Cc2cccnc2)[n-]c2scc(-c3cccs3)c21 ZINC000078790754 571326322 /nfs/dbraw/zinc/32/63/22/571326322.db2.gz RHIIEYCQVMGUHC-KPKJPENVSA-N -1 3 371.874 5.257 50 0 FKAAHM CC(C)(C)[C@H]1SCC(=O)Nc2c1c(=O)[n-]n2C1CCCCCCC1 ZINC000079482579 571327541 /nfs/dbraw/zinc/32/75/41/571327541.db2.gz ITIGQOPKJOKMQR-HNNXBMFYSA-N -1 3 351.516 5.296 50 0 FKAAHM CC(C)(C)[C@@H]1SCC(=O)Nc2c1c(=O)[n-]n2C1CCCCCCC1 ZINC000079482583 571327587 /nfs/dbraw/zinc/32/75/87/571327587.db2.gz ITIGQOPKJOKMQR-OAHLLOKOSA-N -1 3 351.516 5.296 50 0 FKAAHM CCSc1ccccc1[N-]C(=O)c1sc2cc(C)ccc2c1Cl ZINC000080345863 521777772 /nfs/dbraw/zinc/77/77/72/521777772.db2.gz GRTDYNCUWMSYSB-UHFFFAOYSA-N -1 3 361.919 6.227 50 0 FKAAHM CC1=Nc2c(c(=O)[n-]n2C2CCCCCC2)[C@H](c2ccc(F)cc2)S1 ZINC000085411805 571113526 /nfs/dbraw/zinc/11/35/26/571113526.db2.gz SVHNTXRHTRTCFZ-KRWDZBQOSA-N -1 3 359.470 5.097 50 0 FKAAHM CC1=Nc2c(c(=O)[n-]n2C2CCCCCC2)[C@@H](c2ccc(F)cc2)S1 ZINC000085411809 571113475 /nfs/dbraw/zinc/11/34/75/571113475.db2.gz SVHNTXRHTRTCFZ-QGZVFWFLSA-N -1 3 359.470 5.097 50 0 FKAAHM CCOc1ccc(F)c(C(=O)[N-]c2cc(-c3ccco3)ccc2F)c1F ZINC000089818949 521016848 /nfs/dbraw/zinc/01/68/48/521016848.db2.gz PSHBPZPSINVBNN-UHFFFAOYSA-N -1 3 361.319 5.015 50 0 FKAAHM O=c1ccc2ccc(Cl)cc2n1-c1ccc([O-])c(Oc2ccccc2)c1 ZINC000095726760 571331767 /nfs/dbraw/zinc/33/17/67/571331767.db2.gz XCTDFSSYMGKGKA-UHFFFAOYSA-N -1 3 363.800 5.142 50 0 FKAAHM Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000095950211 571332760 /nfs/dbraw/zinc/33/27/60/571332760.db2.gz IGAOLMYIBYUCQF-UHFFFAOYSA-N -1 3 351.899 5.055 50 0 FKAAHM CCCCc1ccc([N-]S(=O)(=O)c2c(C)cc(C(C)(C)C)cc2C)cc1 ZINC000095950229 571332712 /nfs/dbraw/zinc/33/27/12/571332712.db2.gz KWYIXVHWPFBZGZ-UHFFFAOYSA-N -1 3 373.562 5.744 50 0 FKAAHM Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)[N-]c1ccc(C(C)C)cc1 ZINC000095950232 571332734 /nfs/dbraw/zinc/33/27/34/571332734.db2.gz DTVZLLZONNCUDW-UHFFFAOYSA-N -1 3 359.535 5.525 50 0 FKAAHM COc1cc(/C=C\c2nc3cc(Cl)ccc3s2)cc(Cl)c1[O-] ZINC000096766111 222128662 /nfs/dbraw/zinc/12/86/62/222128662.db2.gz NMRQLPBWWUIISC-DJWKRKHSSA-N -1 3 352.242 5.488 50 0 FKAAHM CCOc1cc(/C=C\c2nc(-c3ccc(C)cc3)cs2)cc(Cl)c1[O-] ZINC000096767565 222130867 /nfs/dbraw/zinc/13/08/67/222130867.db2.gz PHQBFVQBCUUMJR-TWGQIWQCSA-N -1 3 371.889 6.047 50 0 FKAAHM CCOc1cc(/C=C\c2nc3cc(Cl)ccc3o2)cc(Cl)c1[O-] ZINC000096792100 222130911 /nfs/dbraw/zinc/13/09/11/222130911.db2.gz QOTKIKYUEZFEBK-UTCJRWHESA-N -1 3 350.201 5.409 50 0 FKAAHM [O-]c1ccc(/C=C\c2nc3cc(Cl)ccc3o2)cc1Br ZINC000096792102 222130766 /nfs/dbraw/zinc/13/07/66/222130766.db2.gz LVPVMLIMNFUSQT-KXFIGUGUSA-N -1 3 350.599 5.120 50 0 FKAAHM Cc1ccc(/N=c2\cc(-c3ccc4c(c3)OCO4)oc3ccc([O-])cc32)cc1 ZINC000100138285 570523503 /nfs/dbraw/zinc/52/35/03/570523503.db2.gz ILQNKENDCUBZRV-LYBHJNIJSA-N -1 3 371.392 5.075 50 0 FKAAHM COc1ccc(-c2c/c(=N/c3cccc(OC)c3)c3cc([O-])ccc3o2)cc1 ZINC000100341056 222241628 /nfs/dbraw/zinc/24/16/28/222241628.db2.gz RZSVCRJDCUYXPO-FLFQWRMESA-N -1 3 373.408 5.055 50 0 FKAAHM COc1ccc(/N=c2/cc(-c3ccc(OC)cc3)oc3ccc([O-])cc32)cc1 ZINC000100346802 222241381 /nfs/dbraw/zinc/24/13/81/222241381.db2.gz GZBUZCUHQUUESZ-FLFQWRMESA-N -1 3 373.408 5.055 50 0 FKAAHM [O-]c1ccccc1C1=Nc2nc3ccccc3n2[C@@H](c2ccc(Cl)cc2)C1 ZINC000101352761 222271482 /nfs/dbraw/zinc/27/14/82/222271482.db2.gz OVNAUOORVGBNBB-HXUWFJFHSA-N -1 3 373.843 5.451 50 0 FKAAHM [O-]c1ccccc1C1=Nc2nc3ccccc3n2[C@H](c2ccc(Cl)cc2)C1 ZINC000101352763 209224387 /nfs/dbraw/zinc/22/43/87/209224387.db2.gz OVNAUOORVGBNBB-FQEVSTJZSA-N -1 3 373.843 5.451 50 0 FKAAHM O=C(Nc1ccc2ccccc2c1)Nc1cc([O-])cc(-c2cccs2)c1 ZINC000223775199 571162303 /nfs/dbraw/zinc/16/23/03/571162303.db2.gz OBTSACXGWYGCPK-UHFFFAOYSA-N -1 3 360.438 5.918 50 0 in-vitro FKAAHM O=c1nc([C@@H]2CCCCS2)[n-]c2scc(-c3ccccc3Cl)c21 ZINC000225574138 571046743 /nfs/dbraw/zinc/04/67/43/571046743.db2.gz ITYGGYOLLLDDMR-ZDUSSCGKSA-N -1 3 362.907 5.263 50 0 FKAAHM O=c1nc([C@H]2CCCCS2)[n-]c2scc(-c3ccccc3Cl)c21 ZINC000225574167 571046653 /nfs/dbraw/zinc/04/66/53/571046653.db2.gz ITYGGYOLLLDDMR-CYBMUJFWSA-N -1 3 362.907 5.263 50 0 FKAAHM [O-]c1ccc2ccccc2c1C=NN(Cc1ccccc1)c1ccccc1 ZINC000250648280 571179094 /nfs/dbraw/zinc/17/90/94/571179094.db2.gz NHQRWPTYSVPDNO-UHFFFAOYSA-N -1 3 352.437 5.586 50 0 FKAAHM CC(=O)c1c(C)n(-c2ccccc2)c2ccc([O-])c(C=Cc3ccccc3)c12 ZINC000253593894 571317758 /nfs/dbraw/zinc/31/77/58/571317758.db2.gz CDFOQQIHBPRTFM-BUHFOSPRSA-N -1 3 367.448 6.018 50 0 FKAAHM COC(=O)c1cc(CC=C(C)C)c([O-])c(C/C=C(\C)CCC=C(C)C)c1 ZINC000601014576 560029132 /nfs/dbraw/zinc/02/91/32/560029132.db2.gz ZDDYPNINFTUGHJ-WOJGMQOQSA-N -1 3 356.506 5.923 50 0 biogenic,in-vitro FKAAHM