smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)Cc1cc(-c2oc3cc(O)cc(=O)c-3c(O)c2O)cc(Cc2ccccc2)c1O ZINC000085569468 291397092 /nfs/dbraw/zinc/39/70/92/291397092.db2.gz DAKURGFNVJYETQ-UHFFFAOYSA-N 0 2 432.472 5.072 1 0 biogenic,in-vitro IKAFLN CC(C)Cc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(Cc2ccccc2)c1O ZINC000085569468 291397095 /nfs/dbraw/zinc/39/70/95/291397095.db2.gz DAKURGFNVJYETQ-UHFFFAOYSA-N 0 2 432.472 5.072 1 0 biogenic,in-vitro IKAFLN Cc1oc(-c2cccc(C)c2)nc1Cc1cc2cc(C[C@H]3SC(=O)NC3=O)ccc2o1 ZINC000001483002 562922165 /nfs/dbraw/zinc/92/21/65/562922165.db2.gz RRYQYSCJUAIIMB-OAQYLSRUSA-N 0 2 432.501 5.190 1 0 IKAFLN Cc1oc(-c2ccccc2C)nc1Cc1cc2cc(C[C@H]3SC(=O)NC3=O)ccc2o1 ZINC000003787013 562937921 /nfs/dbraw/zinc/93/79/21/562937921.db2.gz FWJHEIJICNRLKZ-OAQYLSRUSA-N 0 2 432.501 5.190 1 0 IKAFLN O=C1OC(=C(c2nc3ccccc3[nH]2)c2ccc(Cl)cc2)C(O)=C1c1ccc(Cl)cc1 ZINC000005545515 562944151 /nfs/dbraw/zinc/94/41/51/562944151.db2.gz UZYIFAWGHWHKOJ-XDOYNYLZSA-N 0 2 449.293 6.155 1 0 IKAFLN O=C(Nc1ccc(=O)c2c(O)cc(-c3ccccc3Cl)oc1-2)c1cccc(Cl)c1 ZINC000008680116 562961438 /nfs/dbraw/zinc/96/14/38/562961438.db2.gz KYONJIWWABRGQD-UHFFFAOYSA-N 0 2 426.255 5.725 3 0 aggregator IKAFLN CCCc1cc(-c2ccccc2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1 ZINC000012358515 562981708 /nfs/dbraw/zinc/98/17/08/562981708.db2.gz MGGDNQNEQAXVQA-VWLOTQADSA-N 0 2 445.515 5.462 1 0 IKAFLN CCCc1cc(-c2ccccc2)ccc1OCCCOc1cccc([C@H]2OC(=O)NC2=O)c1 ZINC000012358516 562981729 /nfs/dbraw/zinc/98/17/29/562981729.db2.gz MGGDNQNEQAXVQA-RUZDIDTESA-N 0 2 445.515 5.462 1 0 IKAFLN COc1ccc2c(c1)O[C@H](C=C(C)C)c1c(=O)c3c(O)c(C=CC(C)C)c(O)cc3oc1-2 ZINC000013414439 562986002 /nfs/dbraw/zinc/98/60/02/562986002.db2.gz FUOITKFXHPXSCA-CPSHHHPTSA-N 0 2 434.488 5.949 1 0 endogenous,in-man IKAFLN COc1ccc2c(c1)O[C@H](C=C(C)C)c1c(O)c3c(=O)c(C=CC(C)C)c(O)cc-3oc1-2 ZINC000013414439 562986003 /nfs/dbraw/zinc/98/60/03/562986003.db2.gz FUOITKFXHPXSCA-CPSHHHPTSA-N 0 2 434.488 5.949 1 0 endogenous,in-man IKAFLN COC(=O)c1cccc(-c2ccc(NCc3cccc(S)c3)cc2-c2ccccc2)c1 ZINC000013471860 562987862 /nfs/dbraw/zinc/98/78/62/562987862.db2.gz BTHZULPQBZZWQC-UHFFFAOYSA-N 0 2 425.553 6.708 1 0 IKAFLN CCCCc1[nH+]c2ccc(NC(C)=O)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013732029 563001914 /nfs/dbraw/zinc/00/19/14/563001914.db2.gz OWQKATZTCNDOIR-UHFFFAOYSA-N 0 2 441.531 5.751 1 0 IKAFLN CC(C)C[C@H](Cc1ccccc1S)C(=O)N[C@@H]1CCCCCCCCCCNC1=O ZINC000013888816 563013759 /nfs/dbraw/zinc/01/37/59/563013759.db2.gz YHIVCVKOSDBTGW-FGZHOGPDSA-N 0 2 432.674 5.306 1 0 IKAFLN Oc1cc2cc(c1)Oc1c(O)cc(cc1O)[C@H](O)CCCCCC/C=C\CCCCC2 ZINC000014687515 563014876 /nfs/dbraw/zinc/01/48/76/563014876.db2.gz ZJBLSUJXIHUWPD-AGXACZNRSA-N 0 2 426.553 6.642 1 0 IKAFLN CCCc1sc(NS(=O)(=O)/C=C/c2ccc(C)cc2)nc1-c1ccc(Cl)cc1 ZINC000026850537 563037697 /nfs/dbraw/zinc/03/76/97/563037697.db2.gz PYNXKEWZLPXUBE-BUHFOSPRSA-N 0 2 432.998 6.137 1 0 IKAFLN Cc1ccc(OCCCCCCCCCC(=O)[O-])c(C(=O)c2ccc(-n3cc[nH+]c3)cc2)c1 ZINC000028385981 563054255 /nfs/dbraw/zinc/05/42/55/563054255.db2.gz GYKNSKJYGHBHOD-UHFFFAOYSA-N 0 2 448.563 5.996 1 0 IKAFLN Cc1cc(C(=O)c2ccc(-n3cc[nH+]c3)cc2)ccc1OCCCCCCCCCC(=O)[O-] ZINC000028392933 563054501 /nfs/dbraw/zinc/05/45/01/563054501.db2.gz ZDZNNDWKDIYHOT-UHFFFAOYSA-N 0 2 448.563 5.996 1 0 IKAFLN Cc1cc(C[C@H]2SC(=O)NC2=O)cc(C)c1N(CC1CC1)c1ccc(O)c(C(C)C)c1 ZINC000028713845 563063209 /nfs/dbraw/zinc/06/32/09/563063209.db2.gz IBXWGRUMLAYOAC-JOCHJYFZSA-N 0 2 438.593 5.575 1 0 IKAFLN Cc1cc(C[C@H]2SC(=O)NC2=O)cc(C)c1N(CC(C)C)c1ccc(O)c(C(C)C)c1 ZINC000028713851 563063235 /nfs/dbraw/zinc/06/32/35/563063235.db2.gz JTUQKDASNMFBRF-JOCHJYFZSA-N 0 2 440.609 5.821 1 0 IKAFLN Oc1c(Cl)cc2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2 ZINC000029123451 563073977 /nfs/dbraw/zinc/07/39/77/563073977.db2.gz IWECFSUHDDUBCF-UHFFFAOYSA-N 0 2 429.800 5.218 1 0 IKAFLN O=c1c2ccc(O)cc2oc(Cc2ccc(O)cc2)c1Cc1ccc(-c2ccccc2)cc1 ZINC000029554727 563082085 /nfs/dbraw/zinc/08/20/85/563082085.db2.gz VNDXXOXOZNKUAW-UHFFFAOYSA-N 0 2 434.491 6.053 1 0 IKAFLN COC(=O)[C@@H](c1ccccc1)[C@@H](C1=C(O)C(=Cc2ccccc2)OC1=O)c1ccccc1 ZINC000032296597 563084194 /nfs/dbraw/zinc/08/41/94/563084194.db2.gz DFRUUMWSIQRNGP-CNOHFIPDSA-N 0 2 426.468 5.137 1 0 IKAFLN CC(=O)OC/C(=C\C[C@H]1OC(=O)C=C1CO)CC/C=C(\C)CCC1=C(C)CCCC1(C)C ZINC000034440884 563086263 /nfs/dbraw/zinc/08/62/63/563086263.db2.gz MRHKMIZTLJVJLS-CVSCDAIJSA-N 0 2 444.612 5.743 1 0 IKAFLN CC(=O)OC/C(=C\CC1OC(=O)C=C1CO)CC/C=C(\C)CCC1=C(C)CCCC1(C)C ZINC000034440884 563086264 /nfs/dbraw/zinc/08/62/64/563086264.db2.gz MRHKMIZTLJVJLS-CVSCDAIJSA-N 0 2 444.612 5.743 1 0 IKAFLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1cc(Cl)cc(Cl)c1 ZINC000040847263 563107600 /nfs/dbraw/zinc/10/76/00/563107600.db2.gz VRIWAIRKIYOVJC-UHFFFAOYSA-N 0 2 439.918 5.476 1 0 IKAFLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccc(C(F)(F)F)c1 ZINC000040849074 563107859 /nfs/dbraw/zinc/10/78/59/563107859.db2.gz ANRNGAFHHKQSPU-UHFFFAOYSA-N 0 2 439.025 5.188 1 0 IKAFLN O=c1c2ccc(O)cc2oc(CCc2ccc(O)cc2)c1Cc1ccc(-c2ccccc2)cc1 ZINC000040953299 563114303 /nfs/dbraw/zinc/11/43/03/563114303.db2.gz GIAOFDUMLYWMNG-UHFFFAOYSA-N 0 2 448.518 6.247 1 0 IKAFLN C[C@H](Nc1cc(-c2[nH]c(SCC(=O)[O-])nc2-c2ccc(F)cc2)cc[nH+]1)c1ccccc1 ZINC000042891246 563116074 /nfs/dbraw/zinc/11/60/74/563116074.db2.gz KVOQSCQRKSCYNW-HNNXBMFYSA-N 0 2 448.523 5.628 1 0 IKAFLN COc1ccc(-c2oc3c(CC=C(C)C)c4c(c(O)c3c(=O)c2O)C=CC(C)(C)O4)cc1 ZINC000043120221 563118839 /nfs/dbraw/zinc/11/88/39/563118839.db2.gz GHEBWBVTFSMHIJ-UHFFFAOYSA-N 0 2 434.488 5.573 1 0 IKAFLN O=c1cc(-c2ccccc2)[nH]n1[C@H]1C[C@H](C(F)(F)F)Nc2c1cccc2C(F)(F)F ZINC000058506721 563143780 /nfs/dbraw/zinc/14/37/80/563143780.db2.gz FMSXPQBTIIAFPL-JKSUJKDBSA-N 0 2 427.348 5.130 1 0 IKAFLN Cc1nc(-c2ccc(Cl)cc2)sc1/C=C/[C@@H]1CCC[N@@H+](c2cccc(C(=O)[O-])c2)C1 ZINC000073239925 563171117 /nfs/dbraw/zinc/17/11/17/563171117.db2.gz HMXSROGXEBOZQQ-CRVDFBCUSA-N 0 2 438.980 6.400 1 0 IKAFLN Cc1nc(-c2ccc(Cl)cc2)sc1/C=C/[C@@H]1CCC[N@H+](c2cccc(C(=O)[O-])c2)C1 ZINC000073239925 563171119 /nfs/dbraw/zinc/17/11/19/563171119.db2.gz HMXSROGXEBOZQQ-CRVDFBCUSA-N 0 2 438.980 6.400 1 0 IKAFLN O=S(=O)(Nc1cscn1)c1ccc(Oc2ccc(-c3ccccc3)cc2)c(F)c1 ZINC000095581418 563187601 /nfs/dbraw/zinc/18/76/01/563187601.db2.gz PGMGGVFMXBIFQY-UHFFFAOYSA-N 0 2 426.494 5.542 1 0 IKAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(-c3ccccc3)cc2)cc1F ZINC000095583467 563188295 /nfs/dbraw/zinc/18/82/95/563188295.db2.gz LSPLVRSTEXJOSX-UHFFFAOYSA-N 0 2 426.494 5.542 1 0 IKAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2ccccc2-c2ccccc2)c(F)c1 ZINC000095584901 563188695 /nfs/dbraw/zinc/18/86/95/563188695.db2.gz CMAZVZXAPPJPPP-UHFFFAOYSA-N 0 2 426.494 5.542 1 0 IKAFLN O=C(Nc1ccc(Oc2nc3ccccc3s2)cc1)c1cc(Cl)cc(Cl)c1O ZINC000095610681 563194243 /nfs/dbraw/zinc/19/42/43/563194243.db2.gz KDQOKQMKZFPQBM-UHFFFAOYSA-N 0 2 431.300 6.353 1 0 IKAFLN O=S(=O)([N-]c1ccccn1)c1ccc(Nc2cc[nH+]c3cc(C(F)(F)F)ccc23)cc1 ZINC000096935006 563199372 /nfs/dbraw/zinc/19/93/72/563199372.db2.gz QDCYVOHZOPNONG-UHFFFAOYSA-N 0 2 444.438 5.193 1 0 IKAFLN CCCc1[nH+]c2c(cc(NC(C)=O)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000096935315 563199456 /nfs/dbraw/zinc/19/94/56/563199456.db2.gz GTIKATHHODGEGX-UHFFFAOYSA-N 0 2 441.531 5.669 1 0 IKAFLN COc1c(O)c([C@H](CCC(C)C)c2cc[nH]c2)c2oc(-c3ccc(O)cc3)cc(O)c-2c1=O ZINC000103533364 560050937 /nfs/dbraw/zinc/05/09/37/560050937.db2.gz UZIQJBYCTXNDCH-GOSISDBHSA-N 0 2 448.495 5.267 1 0 biogenic,in-vitro IKAFLN COc1c(O)c2c(O)cc(-c3ccc(O)cc3)oc-2c([C@H](CCC(C)C)c2cc[nH]c2)c1=O ZINC000103533364 560050938 /nfs/dbraw/zinc/05/09/38/560050938.db2.gz UZIQJBYCTXNDCH-GOSISDBHSA-N 0 2 448.495 5.267 1 0 biogenic,in-vitro IKAFLN COc1c(C(C)C)oc2cc3oc(=O)c(-c4ccc(OC)c(OC)c4)c(O)c3c(OC)c21 ZINC000095910589 560058575 /nfs/dbraw/zinc/05/85/75/560058575.db2.gz SYAFWVUSXSWFHH-UHFFFAOYSA-N 0 2 440.448 5.070 1 0 biogenic,in-vitro IKAFLN CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1 ZINC000013558165 562993541 /nfs/dbraw/zinc/99/35/41/562993541.db2.gz ZXCVERXQQVVQAS-RIYZIHGNSA-N 0 2 435.307 5.503 1 0 IKAFLN CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2cc(Cl)cc(Cl)c2)c1 ZINC000013558166 562993558 /nfs/dbraw/zinc/99/35/58/562993558.db2.gz QGJSNQWXCZEZBL-LZYBPNLTSA-N 0 2 449.334 5.289 1 0 IKAFLN COc1cc(-c2coc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(=O)c-3c2O)ccc1O ZINC000014727605 563014977 /nfs/dbraw/zinc/01/49/77/563014977.db2.gz HTHLDJJBNQWUJJ-UHFFFAOYSA-N 0 2 436.504 5.603 1 0 IKAFLN COc1cccc2c1-c1ccc(NS(=O)(=O)c3cccs3)cc1[C@H](c1ccccc1)O2 ZINC000026178322 563029532 /nfs/dbraw/zinc/02/95/32/563029532.db2.gz UZBGXUQNTHTGOZ-DEOSSOPVSA-N 0 2 449.553 5.706 1 0 IKAFLN O=C(c1ccccc1)c1ccc(OCc2ccc(C=C3SC(=S)NC3=O)cc2)cc1O ZINC000026274309 563030534 /nfs/dbraw/zinc/03/05/34/563030534.db2.gz MTDSTNVHLGWBKL-MTJSOVHGSA-N 0 2 447.537 5.531 1 0 IKAFLN CC(=O)Oc1c(C(F)(F)F)c(=O)c2c(O)cc(-c3ccccc3)oc-2c1C(F)(F)F ZINC000027083390 563039055 /nfs/dbraw/zinc/03/90/55/563039055.db2.gz YRSIMXVRMUFKGI-UHFFFAOYSA-N 0 2 432.272 5.129 1 0 IKAFLN O=C1OC(=Cc2cc(C(F)(F)F)ccc2F)C(O)=C1c1ccc(-c2ccccc2)c(F)c1 ZINC000028565855 563058211 /nfs/dbraw/zinc/05/82/11/563058211.db2.gz GBMVMJJCKHWZES-NDENLUEZSA-N 0 2 444.355 6.518 1 0 IKAFLN C=C1[NH+]=C(C)C(C(=O)[O-])[C@H](c2cccc(Cl)c2)C1C(=O)OC/C=C/c1ccc(C)cc1 ZINC000028568435 563058567 /nfs/dbraw/zinc/05/85/67/563058567.db2.gz ULHXGRDRDRBFHQ-UUMIMUCMSA-N 0 2 437.923 6.065 1 0 IKAFLN Cc1ccc(-c2cccc(-c3nc4cccc(C=C5SC(=S)NC5=O)c4[nH]3)n2)cc1C ZINC000028571334 563059298 /nfs/dbraw/zinc/05/92/98/563059298.db2.gz MBMWPLVXSUECSO-NDENLUEZSA-N 0 2 442.569 6.238 1 0 IKAFLN CC(C)c1cc(Oc2c(C(C)C)cc(C[C@@H]3SC(=O)NC3=O)cc2C(C)C)ccc1O ZINC000028948216 563069163 /nfs/dbraw/zinc/06/91/63/563069163.db2.gz MAVVKYQSGOSEET-QFIPXVFZSA-N 0 2 441.593 6.449 1 0 IKAFLN COc1cc2c(cc1O[C@@H]1CCOC1)Cc1c-2[nH]nc1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028952753 563069817 /nfs/dbraw/zinc/06/98/17/563069817.db2.gz CWDWRDQNURSFTQ-OAQYLSRUSA-N 0 2 440.499 5.197 1 0 IKAFLN COc1cc2c(cc1O[C@@H]1CCOC1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028952753 563069818 /nfs/dbraw/zinc/06/98/18/563069818.db2.gz CWDWRDQNURSFTQ-OAQYLSRUSA-N 0 2 440.499 5.197 1 0 IKAFLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccccc1C(F)(F)F ZINC000040379908 563099635 /nfs/dbraw/zinc/09/96/35/563099635.db2.gz OTBDDIQUECRVOP-UHFFFAOYSA-N 0 2 439.025 5.188 1 0 IKAFLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1c(Cl)cccc1Cl ZINC000040827861 563107002 /nfs/dbraw/zinc/10/70/02/563107002.db2.gz MNOQMJMWHLEVNW-UHFFFAOYSA-N 0 2 439.918 5.476 1 0 IKAFLN COC(=O)[C@@H](c1ccccc1)[C@H](C1=C(O)C(=Cc2ccccc2)OC1=O)c1ccccc1 ZINC000040873963 563109270 /nfs/dbraw/zinc/10/92/70/563109270.db2.gz DFRUUMWSIQRNGP-QQJXCHMESA-N 0 2 426.468 5.137 1 0 IKAFLN O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccccc1C(F)(F)F ZINC000043014999 563116732 /nfs/dbraw/zinc/11/67/32/563116732.db2.gz ZYDCMIQFEQOUBN-UHFFFAOYSA-N 0 2 440.493 5.844 1 0 IKAFLN O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(-n2cccn2)cc1 ZINC000043024535 563117370 /nfs/dbraw/zinc/11/73/70/563117370.db2.gz RVRZIXNCJPKFJF-UHFFFAOYSA-N 0 2 438.559 5.011 1 0 IKAFLN Cc1csc(NS(=O)(=O)c2ccc3ccccc3c2)c1-c1nc2ccccc2s1 ZINC000043120468 563118857 /nfs/dbraw/zinc/11/88/57/563118857.db2.gz CGXSGJKIVRQUOE-UHFFFAOYSA-N 0 2 436.583 6.287 1 0 IKAFLN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(CCCc1[nH+]ccn1C)(C(=O)[O-])C(=O)O ZINC000045337747 563131691 /nfs/dbraw/zinc/13/16/91/563131691.db2.gz UDIXHMSAFKDLEW-FENOTYGDSA-N 0 2 430.589 5.708 1 0 IKAFLN O=c1cc(-c2ccccc2)[nH]n1[C@@H]1C[C@H](C(F)(F)F)Nc2c1cccc2C(F)(F)F ZINC000064274656 563152555 /nfs/dbraw/zinc/15/25/55/563152555.db2.gz FMSXPQBTIIAFPL-HZPDHXFCSA-N 0 2 427.348 5.130 1 0 IKAFLN Oc1c(Br)cc(/C=C/c2ccc(Br)cc2)cc1Br ZINC000066075352 563157413 /nfs/dbraw/zinc/15/74/13/563157413.db2.gz AAJQBLLHTZAYQX-OWOJBTEDSA-N 0 2 432.937 5.850 1 0 IKAFLN Oc1c(Br)cc([C@H](O)c2nccc3c4ccccc4[nH]c32)cc1Br ZINC000084652205 563174891 /nfs/dbraw/zinc/17/48/91/563174891.db2.gz FYVBQTRGGYNHNP-KRWDZBQOSA-N 0 2 448.114 5.028 1 0 IKAFLN Cc1nc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3nccs3)c(F)c2)cs1 ZINC000095581665 563187665 /nfs/dbraw/zinc/18/76/65/563187665.db2.gz GVNQOSHOAOUTGR-UHFFFAOYSA-N 0 2 447.538 5.307 1 0 IKAFLN Cc1nc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)cs1 ZINC000095582717 563187936 /nfs/dbraw/zinc/18/79/36/563187936.db2.gz POUZJAAWKPZSFE-UHFFFAOYSA-N 0 2 447.538 5.307 1 0 IKAFLN COc1ccccc1[C@H]1c2c(C(C)=O)[nH]nc2C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000096177196 563196342 /nfs/dbraw/zinc/19/63/42/563196342.db2.gz ARNNHNIPNHKWHN-QHCPKHFHSA-N 0 2 429.501 5.099 1 0 IKAFLN COc1ccccc1[C@H]1c2c(C(C)=O)n[nH]c2C(=O)N1c1ccc(-c2ccsc2)cc1 ZINC000096177196 563196343 /nfs/dbraw/zinc/19/63/43/563196343.db2.gz ARNNHNIPNHKWHN-QHCPKHFHSA-N 0 2 429.501 5.099 1 0 IKAFLN CC(C)=CCc1c(O)c(C(=O)c2ccccc2)c(O)c2c1OC(=O)C[C@@H]2c1ccccc1 ZINC000014883273 291396945 /nfs/dbraw/zinc/39/69/45/291396945.db2.gz UWODZFLDNNEEOB-HXUWFJFHSA-N 0 2 428.484 5.279 1 0 biogenic,in-vitro IKAFLN Cc1oc(-c2cccc(F)c2)nc1Cc1cc2cc(C[C@@H]3SC(=O)NC3=O)ccc2o1 ZINC000003787019 562937864 /nfs/dbraw/zinc/93/78/64/562937864.db2.gz BSJQIHBZFIPLKL-FQEVSTJZSA-N 0 2 436.464 5.020 1 0 IKAFLN Cc1oc(-c2cccc(C)c2)nc1Cc1cc2cc(C[C@@H]3SC(=O)NC3=O)ccc2o1 ZINC000003786995 562937868 /nfs/dbraw/zinc/93/78/68/562937868.db2.gz RRYQYSCJUAIIMB-NRFANRHFSA-N 0 2 432.501 5.190 1 0 IKAFLN COC(=O)c1cccc(-c2ccc(NCc3ccccc3S)cc2-c2ccccc2)c1 ZINC000013471863 562987858 /nfs/dbraw/zinc/98/78/58/562987858.db2.gz MHKDPPYONZXCMB-UHFFFAOYSA-N 0 2 425.553 6.708 1 0 IKAFLN CCCCc1[nH+]c2cc(NC(C)=O)ccc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013732026 563001882 /nfs/dbraw/zinc/00/18/82/563001882.db2.gz HYVAXSWWMCGPNH-UHFFFAOYSA-N 0 2 441.531 5.751 1 0 IKAFLN CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)Sc1c(C(C)C)cccc1C(C)C ZINC000013738030 563002823 /nfs/dbraw/zinc/00/28/23/563002823.db2.gz QMSFPROXLUXLJW-UHFFFAOYSA-N 0 2 441.637 8.181 1 0 IKAFLN O=C(Nc1ccc(Sc2nc3ccccc3s2)nc1)c1cc(Cl)cc(Cl)c1O ZINC000026506612 563033008 /nfs/dbraw/zinc/03/30/08/563033008.db2.gz GHOCUPUZWUQCGD-UHFFFAOYSA-N 0 2 448.356 6.107 1 0 IKAFLN O=C(Nc1ccc(Sc2nc3ccccc3s2)cc1)c1cc(Cl)cc(Cl)c1O ZINC000026570979 563033367 /nfs/dbraw/zinc/03/33/67/563033367.db2.gz JZNKQQVSIQJQJN-UHFFFAOYSA-N 0 2 447.368 6.712 1 0 IKAFLN CCCc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1 ZINC000026640676 563034396 /nfs/dbraw/zinc/03/43/96/563034396.db2.gz LNLVEJQUXLDABL-UHFFFAOYSA-N 0 2 441.372 5.227 1 0 IKAFLN O=C1OC(=Cc2cccc(C(F)(F)F)c2)C(O)=C1c1ccc(-c2ccccc2)c(F)c1 ZINC000028565853 563058179 /nfs/dbraw/zinc/05/81/79/563058179.db2.gz CPXIYTXQDXGDPH-NDENLUEZSA-N 0 2 426.365 6.379 1 0 IKAFLN Cc1cc(C[C@@H]2SC(=O)NC2=O)cc(C)c1N(CC(C)C)c1ccc(O)c(C(C)C)c1 ZINC000028713850 563063159 /nfs/dbraw/zinc/06/31/59/563063159.db2.gz JTUQKDASNMFBRF-QFIPXVFZSA-N 0 2 440.609 5.821 1 0 IKAFLN CCOC(=O)c1cc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)ccc1O ZINC000036124572 563091019 /nfs/dbraw/zinc/09/10/19/563091019.db2.gz XFAVRKXROVSQIP-UHFFFAOYSA-N 0 2 426.490 5.169 1 0 IKAFLN C[C@@H](Nc1cc(-c2[nH]c(SCC(=O)[O-])nc2-c2ccc(F)cc2)cc[nH+]1)c1ccccc1 ZINC000042891251 563116124 /nfs/dbraw/zinc/11/61/24/563116124.db2.gz KVOQSCQRKSCYNW-OAHLLOKOSA-N 0 2 448.523 5.628 1 0 IKAFLN COc1ccc(Cc2[nH+]c3cc(C(=O)[O-])ccc3n2Cc2ccccc2C(F)(F)F)cc1 ZINC000043018683 563117023 /nfs/dbraw/zinc/11/70/23/563117023.db2.gz TUVMGBLVWBDXJB-UHFFFAOYSA-N 0 2 440.421 5.401 1 0 IKAFLN CCCc1[nH+]c2ccc(Br)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000058590505 563145356 /nfs/dbraw/zinc/14/53/56/563145356.db2.gz FIKLOQNDPSVUGH-UHFFFAOYSA-N 0 2 449.348 6.165 1 0 IKAFLN Cc1ccc(-n2cc(C(=O)O)c(=O)c3c(O)c(Cc4cccc(Cl)c4F)ccc32)cc1 ZINC000072114154 563163642 /nfs/dbraw/zinc/16/36/42/563163642.db2.gz NGXDRRYBXQPKGV-UHFFFAOYSA-N 0 2 437.854 5.086 1 0 IKAFLN CCCc1cc(-c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)cs2)ccn1 ZINC000072182629 563167517 /nfs/dbraw/zinc/16/75/17/563167517.db2.gz ZCGDBTRLAJNWHJ-UHFFFAOYSA-N 0 2 441.603 5.687 1 0 IKAFLN Cc1nc(-c2ccc(Cl)cc2)sc1CC[C@@H]1CCC[N@@H+](c2cccc(C(=O)[O-])c2)C1 ZINC000073239929 563171150 /nfs/dbraw/zinc/17/11/50/563171150.db2.gz OFOQPLMAAIZWAR-KRWDZBQOSA-N 0 2 440.996 6.319 1 0 IKAFLN Cc1nc(-c2ccc(Cl)cc2)sc1CC[C@@H]1CCC[N@H+](c2cccc(C(=O)[O-])c2)C1 ZINC000073239929 563171152 /nfs/dbraw/zinc/17/11/52/563171152.db2.gz OFOQPLMAAIZWAR-KRWDZBQOSA-N 0 2 440.996 6.319 1 0 IKAFLN O=S(=O)(Nc1ncns1)c1ccc(Oc2ccccc2-c2ccccc2)cc1Cl ZINC000095582912 563188052 /nfs/dbraw/zinc/18/80/52/563188052.db2.gz AKQHXYRJJDLTCY-UHFFFAOYSA-N 0 2 443.937 5.452 1 0 IKAFLN COC(C)(C)c1cc2c(o1)c(CC=C(C)C)c1occ(-c3ccc(O)cc3)c(=O)c1c2O ZINC000038269114 291405072 /nfs/dbraw/zinc/40/50/72/291405072.db2.gz POUISBVNFFZWQK-UHFFFAOYSA-N 0 2 434.488 6.008 1 0 biogenic,in-vitro IKAFLN COc1cc2oc3c(c(=O)c2c(O)c1C=CC(C)C)[C@@H](C=C(C)C)Oc1cc(O)ccc1-3 ZINC000001763475 562924594 /nfs/dbraw/zinc/92/45/94/562924594.db2.gz FWIXOUMETCCFPO-CPSHHHPTSA-N 0 2 434.488 5.949 1 0 IKAFLN COc1cc2oc3c(c(O)c-2c(=O)c1C=CC(C)C)[C@@H](C=C(C)C)Oc1cc(O)ccc1-3 ZINC000001763475 562924596 /nfs/dbraw/zinc/92/45/96/562924596.db2.gz FWIXOUMETCCFPO-CPSHHHPTSA-N 0 2 434.488 5.949 1 0 IKAFLN CCCCc1[nH+]c2cccc(NC(C)=O)c2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013732032 563001871 /nfs/dbraw/zinc/00/18/71/563001871.db2.gz OUIPQXNKYCCYKN-UHFFFAOYSA-N 0 2 441.531 5.751 1 0 IKAFLN CCCC[NH+](CCCC)c1cccc2c1cccc2S(=O)(=O)[N-]c1onc(C)c1C ZINC000013741065 563003214 /nfs/dbraw/zinc/00/32/14/563003214.db2.gz HTBQRHCUFQDSRI-UHFFFAOYSA-N 0 2 429.586 5.652 1 0 IKAFLN CC(C)=CCC[C@]1(C)C=Cc2c(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc(O)c2O1 ZINC000014650054 563014727 /nfs/dbraw/zinc/01/47/27/563014727.db2.gz LBBKHSYDJWHLOM-RUZDIDTESA-N 0 2 436.460 5.193 1 0 IKAFLN Cc1noc(NS(=O)(=O)c2sccc2/C=C/c2ccc(C)cc2)c1Br ZINC000028090273 563050308 /nfs/dbraw/zinc/05/03/08/563050308.db2.gz OQBDSYBMOYMTDC-BQYQJAHWSA-N 0 2 439.356 5.087 1 0 IKAFLN C=C1[NH+]=C(C)C(C(=O)[O-])[C@@H](c2cccc(Cl)c2)C1C(=O)OC/C=C/C1CCCCC1 ZINC000028568453 563058554 /nfs/dbraw/zinc/05/85/54/563058554.db2.gz DYBBMMOPAKAFPA-QDWUDRRGSA-N 0 2 429.944 6.179 1 0 IKAFLN C=C1[NH+]=C(C)C(C(=O)[O-])[C@H](c2cccc(Cl)c2)C1C(=O)OC/C=C/C1CCCCC1 ZINC000028568454 563058562 /nfs/dbraw/zinc/05/85/62/563058562.db2.gz DYBBMMOPAKAFPA-SEQIXAESSA-N 0 2 429.944 6.179 1 0 IKAFLN CC(C)c1cc(Oc2c(C(C)C)cc(C[C@H]3SC(=O)NC3=O)cc2C(C)C)ccc1O ZINC000028948217 563069260 /nfs/dbraw/zinc/06/92/60/563069260.db2.gz MAVVKYQSGOSEET-JOCHJYFZSA-N 0 2 441.593 6.449 1 0 IKAFLN O=C(N[C@H]1CCCN2c3c(Cl)c(Cl)ccc3Oc3ccccc3[C@H]12)C(F)(F)F ZINC000029037489 563071599 /nfs/dbraw/zinc/07/15/99/563071599.db2.gz LWOJZQHUYYVVPD-BLLLJJGKSA-N 0 2 431.241 5.488 1 0 IKAFLN Cc1cc(C(=O)c2ccc(Cl)cc2)cc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1O ZINC000029234496 563077025 /nfs/dbraw/zinc/07/70/25/563077025.db2.gz HTGLDMBLAJKQLA-UHFFFAOYSA-N 0 2 434.706 6.144 1 0 IKAFLN NC(=O)c1ccc(-c2nnc(Nc3ccc(Oc4ccccc4)cc3)c3ccccc32)cc1 ZINC000040379666 563099467 /nfs/dbraw/zinc/09/94/67/563099467.db2.gz OXBFUZDAAPMWBI-UHFFFAOYSA-N 0 2 432.483 5.932 1 0 IKAFLN O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1cccc(-c2ccccc2)c1 ZINC000043013055 563116620 /nfs/dbraw/zinc/11/66/20/563116620.db2.gz LNZSGSMSZGHDSE-UHFFFAOYSA-N 0 2 448.594 6.493 1 0 IKAFLN COCCN1CC[NH+](Cc2ccc(-c3ccc(-c4nc5c(cccc5C)[nH]4)s3)cc2)CC1 ZINC000045190676 563123606 /nfs/dbraw/zinc/12/36/06/563123606.db2.gz OXKZOXGTAOXBAL-UHFFFAOYSA-N 0 2 446.620 5.031 1 0 IKAFLN O=c1c2ccc(O)cc2oc(-c2ccc(O)cc2)c1Cc1ccc(-c2ccc(O)cc2)cc1 ZINC000045506411 563134917 /nfs/dbraw/zinc/13/49/17/563134917.db2.gz NYWHWFKJNUWYNP-UHFFFAOYSA-N 0 2 436.463 5.835 1 0 IKAFLN CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 ZINC000060142372 563146908 /nfs/dbraw/zinc/14/69/08/563146908.db2.gz RUSZIOHXCKMEFD-UHFFFAOYSA-N 0 2 436.899 5.163 1 0 IKAFLN Cc1nc(-c2ccc(Cl)cc2)sc1CC[C@H]1CCC[N@@H+](c2cccc(C(=O)[O-])c2)C1 ZINC000073239930 563171141 /nfs/dbraw/zinc/17/11/41/563171141.db2.gz OFOQPLMAAIZWAR-QGZVFWFLSA-N 0 2 440.996 6.319 1 0 IKAFLN Cc1nc(-c2ccc(Cl)cc2)sc1CC[C@H]1CCC[N@H+](c2cccc(C(=O)[O-])c2)C1 ZINC000073239930 563171143 /nfs/dbraw/zinc/17/11/43/563171143.db2.gz OFOQPLMAAIZWAR-QGZVFWFLSA-N 0 2 440.996 6.319 1 0 IKAFLN O=S(=O)(Nc1cscn1)c1ccc(Oc2ccccc2-c2ccccc2)c(F)c1 ZINC000095583489 563188359 /nfs/dbraw/zinc/18/83/59/563188359.db2.gz LQAZBLLARMEDIA-UHFFFAOYSA-N 0 2 426.494 5.542 1 0 IKAFLN Cc1cc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)sn1 ZINC000095584080 563188501 /nfs/dbraw/zinc/18/85/01/563188501.db2.gz USCGEGQKPRBTRA-UHFFFAOYSA-N 0 2 447.538 5.307 1 0 IKAFLN COc1ccc(-c2n[nH]c3c2[C@H](C2CCCCC2)N(c2ccc4[nH]ccc4c2)C3=O)cc1 ZINC000096177063 563196348 /nfs/dbraw/zinc/19/63/48/563196348.db2.gz SEESTDWSGXROMT-VWLOTQADSA-N 0 2 426.520 5.848 1 0 IKAFLN O=c1c2cccc(COc3ccc(-c4cc(F)c(F)cc4F)cc3)c2[nH]n1-c1cccnc1 ZINC000096269827 563196681 /nfs/dbraw/zinc/19/66/81/563196681.db2.gz PLNUBBSZNKYZNF-UHFFFAOYSA-N 0 2 447.416 5.377 1 0 IKAFLN CC(=O)c1c(C)cc(O)c2ccc(-c3ccc4c(O)cc(C)c(C(C)=O)c4c3O)c(O)c21 ZINC000033831578 291396021 /nfs/dbraw/zinc/39/60/21/291396021.db2.gz OTBDZHFOQMTRLA-UHFFFAOYSA-N 0 2 430.456 5.504 1 0 biogenic,in-vitro IKAFLN CC(C)=CCC(Cc1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)cc3O)oc1-2)=C(C)C ZINC000059587622 291396255 /nfs/dbraw/zinc/39/62/55/291396255.db2.gz DVCLWDWYPJZSGG-UHFFFAOYSA-N 0 2 438.476 5.223 1 0 biogenic,in-vitro IKAFLN CC(C)=CCc1c(O)c(C(=O)c2ccccc2)c(O)c2c1OC(=O)C[C@H]2c1ccccc1 ZINC000014883275 291396936 /nfs/dbraw/zinc/39/69/36/291396936.db2.gz UWODZFLDNNEEOB-FQEVSTJZSA-N 0 2 428.484 5.279 1 0 biogenic,in-vitro IKAFLN Cc1oc(-c2cccc(F)c2)nc1Cc1cc2cc(C[C@H]3SC(=O)NC3=O)ccc2o1 ZINC000001483010 562922176 /nfs/dbraw/zinc/92/21/76/562922176.db2.gz BSJQIHBZFIPLKL-HXUWFJFHSA-N 0 2 436.464 5.020 1 0 IKAFLN O=C(Nc1ccc(=O)c2c(O)cc(-c3ccccc3Cl)oc1-2)c1ccccc1Cl ZINC000008680126 562961416 /nfs/dbraw/zinc/96/14/16/562961416.db2.gz KQSKZCVAGGGWGX-UHFFFAOYSA-N 0 2 426.255 5.725 3 0 aggregator IKAFLN COC(=O)c1cccc(-c2ccc(NCc3ccc(S)cc3)cc2-c2ccccc2)c1 ZINC000013471858 562987874 /nfs/dbraw/zinc/98/78/74/562987874.db2.gz OTRFJTNHWAVKDD-UHFFFAOYSA-N 0 2 425.553 6.708 1 0 IKAFLN O=c1c(Cc2ccccc2)c(O)c(Cc2ccccc2)c2oc(-c3ccccc3)cc(O)c1-2 ZINC000013558405 562993612 /nfs/dbraw/zinc/99/36/12/562993612.db2.gz HNIGGLXVHQTWRB-UHFFFAOYSA-N 0 2 434.491 6.053 1 0 IKAFLN O=c1cc(-c2ccccc2)oc2c(Cc3ccccc3)c(O)c(Cc3ccccc3)c(O)c12 ZINC000013558405 562993613 /nfs/dbraw/zinc/99/36/13/562993613.db2.gz HNIGGLXVHQTWRB-UHFFFAOYSA-N 0 2 434.491 6.053 1 0 IKAFLN O=c1c(O)c(O)c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1O ZINC000013775900 563005786 /nfs/dbraw/zinc/00/57/86/563005786.db2.gz ZCGPTEQUCLOKEG-UHFFFAOYSA-N 0 2 442.311 5.535 1 0 IKAFLN O=c1c(O)c(O)c(O)c(-c2ccc(C(F)(F)F)cc2)cc1-c1ccc(C(F)(F)F)cc1 ZINC000013775900 563005788 /nfs/dbraw/zinc/00/57/88/563005788.db2.gz ZCGPTEQUCLOKEG-UHFFFAOYSA-N 0 2 442.311 5.535 1 0 IKAFLN COc1cc[nH+]cc1-c1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)[O-])cc1 ZINC000014977087 563017115 /nfs/dbraw/zinc/01/71/15/563017115.db2.gz HVUXJWMRVBQKNL-FQEVSTJZSA-N 0 2 433.504 5.110 1 0 IKAFLN Oc1c(Br)cc(Br)cc1-c1nc2ccc(C(F)(F)F)cc2[nH]1 ZINC000026174921 563029472 /nfs/dbraw/zinc/02/94/72/563029472.db2.gz WPCGNEFBQSMNHC-UHFFFAOYSA-N 0 2 436.025 5.479 1 0 IKAFLN Cc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1 ZINC000027560235 563044180 /nfs/dbraw/zinc/04/41/80/563044180.db2.gz ZVSPAAWCNRGCEV-UHFFFAOYSA-N 0 2 442.500 5.097 1 0 IKAFLN C=C1[NH+]=C(C)C(C(=O)[O-])[C@@H](c2cccc(Cl)c2)C1C(=O)OC/C(C)=C/c1ccccc1 ZINC000028568609 563058492 /nfs/dbraw/zinc/05/84/92/563058492.db2.gz VIVLUFQYGHDDPU-RJFUWHGBSA-N 0 2 437.923 6.146 1 0 IKAFLN C=C1[NH+]=C(C)C(C(=O)[O-])[C@H](c2cccc(Cl)c2)C1C(=O)OC/C(C)=C/c1ccccc1 ZINC000028568610 563058532 /nfs/dbraw/zinc/05/85/32/563058532.db2.gz VIVLUFQYGHDDPU-IKGLHZDASA-N 0 2 437.923 6.146 1 0 IKAFLN C=C1[NH+]=C(C)C(C(=O)[O-])[C@@H](c2cccc(Cl)c2)C1C(=O)OC/C=C/c1ccc(C)cc1 ZINC000028568434 563058540 /nfs/dbraw/zinc/05/85/40/563058540.db2.gz ULHXGRDRDRBFHQ-GDMONPAUSA-N 0 2 437.923 6.065 1 0 IKAFLN COc1cc2c(cc1O[C@H]1CCOC1)Cc1c-2[nH]nc1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028952754 563069824 /nfs/dbraw/zinc/06/98/24/563069824.db2.gz CWDWRDQNURSFTQ-NRFANRHFSA-N 0 2 440.499 5.197 1 0 IKAFLN COc1cc2c(cc1O[C@H]1CCOC1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028952754 563069825 /nfs/dbraw/zinc/06/98/25/563069825.db2.gz CWDWRDQNURSFTQ-NRFANRHFSA-N 0 2 440.499 5.197 1 0 IKAFLN Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCCCC[C@@H]2OC(=O)NC2=O)cc1 ZINC000029320063 563077680 /nfs/dbraw/zinc/07/76/80/563077680.db2.gz LARRWRRQVOITFS-QHCPKHFHSA-N 0 2 448.519 5.009 1 0 IKAFLN CC(=CCc1cc(O)cc(C)c1O)CC(=O)C[C@@]1(C)C[C@H]2C(=O)C=C(O)C[C@]1(C)C2(C)C ZINC000033954056 563085066 /nfs/dbraw/zinc/08/50/66/563085066.db2.gz NOCISAZINLIHQQ-SYBXDPBWSA-N 0 2 440.580 6.200 1 0 IKAFLN CC(=CCc1cc(O)cc(C)c1O)CC(=O)C[C@@]1(C)C[C@H]2C(O)=CC(=O)C[C@]1(C)C2(C)C ZINC000033954056 563085067 /nfs/dbraw/zinc/08/50/67/563085067.db2.gz NOCISAZINLIHQQ-SYBXDPBWSA-N 0 2 440.580 6.200 1 0 IKAFLN CCCC(=O)c1c(O)c(C/C=C(\C)CCC=C(C)C)c2oc(=O)cc([C@@H](O)CC)c2c1O ZINC000040378990 563099380 /nfs/dbraw/zinc/09/93/80/563099380.db2.gz CVXJMIXOZUDJBC-BAILOTOSSA-N 0 2 442.552 5.866 1 0 IKAFLN Clc1ccc(Sc2ncnc3c2ncn3[C@H]2COc3ccccc3CO2)c(Cl)c1 ZINC000040379587 563099488 /nfs/dbraw/zinc/09/94/88/563099488.db2.gz ZLBRNHGGLJXHKG-QGZVFWFLSA-N 0 2 445.331 5.392 1 0 IKAFLN O=S(=O)(c1nc(-c2ccc(Cl)cc2)c(-c2ccc(F)cc2)[nH]1)C(F)(F)C(F)F ZINC000040505139 563104305 /nfs/dbraw/zinc/10/43/05/563104305.db2.gz ROHMXEIGYYMPRM-UHFFFAOYSA-N 0 2 436.789 5.168 1 0 IKAFLN O=S(=O)(c1nc(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2)[nH]1)C(F)(F)C(F)F ZINC000040505139 563104306 /nfs/dbraw/zinc/10/43/06/563104306.db2.gz ROHMXEIGYYMPRM-UHFFFAOYSA-N 0 2 436.789 5.168 1 0 IKAFLN Cc1ncccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000053243622 563141506 /nfs/dbraw/zinc/14/15/06/563141506.db2.gz WPZKKCHLDQPKDF-UHFFFAOYSA-N 0 2 444.727 5.338 1 0 IKAFLN O=c1cc(-c2ccccc2)[nH]n1[C@@H]1C[C@@H](C(F)(F)F)Nc2c1cccc2C(F)(F)F ZINC000064274658 563152612 /nfs/dbraw/zinc/15/26/12/563152612.db2.gz FMSXPQBTIIAFPL-CVEARBPZSA-N 0 2 427.348 5.130 1 0 IKAFLN O=c1c(OCc2ccc(Br)cc2)c(-c2ccccc2)oc2cc(O)cc(O)c12 ZINC000064539097 563154974 /nfs/dbraw/zinc/15/49/74/563154974.db2.gz IUJNXCIARMQUPO-UHFFFAOYSA-N 0 2 439.261 5.213 1 0 IKAFLN Cc1nc(-c2ccc(Cl)cc2)sc1/C=C/[C@H]1CCC[N@@H+](c2cccc(C(=O)[O-])c2)C1 ZINC000073239927 563171185 /nfs/dbraw/zinc/17/11/85/563171185.db2.gz HMXSROGXEBOZQQ-SNQZOLJRSA-N 0 2 438.980 6.400 1 0 IKAFLN Cc1nc(-c2ccc(Cl)cc2)sc1/C=C/[C@H]1CCC[N@H+](c2cccc(C(=O)[O-])c2)C1 ZINC000073239927 563171186 /nfs/dbraw/zinc/17/11/86/563171186.db2.gz HMXSROGXEBOZQQ-SNQZOLJRSA-N 0 2 438.980 6.400 1 0 IKAFLN COc1cccc(-c2ccc(-c3cc4c(O)c(-n5cccn5)c(=O)[nH]c4cc3Cl)cc2)c1 ZINC000095575472 563185708 /nfs/dbraw/zinc/18/57/08/563185708.db2.gz ABBVSFUWVVFXEX-UHFFFAOYSA-N 0 2 443.890 5.415 1 0 IKAFLN CC=C[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1c1n[nH]c2c1c(=O)[nH]cc2-c1ccc(O)cc1 ZINC000095576259 563185905 /nfs/dbraw/zinc/18/59/05/563185905.db2.gz VPEVORHGMIUPOG-RFKCMYLBSA-N 0 2 429.564 5.912 1 0 IKAFLN O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(-c3ccccc3)cc2)c(Cl)c1 ZINC000095581870 563187689 /nfs/dbraw/zinc/18/76/89/563187689.db2.gz OVCPXIHWVKSZQB-UHFFFAOYSA-N 0 2 443.937 5.452 1 0 IKAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2ccccc2[C@@H]2CCCCO2)c(F)c1 ZINC000095582915 563188056 /nfs/dbraw/zinc/18/80/56/563188056.db2.gz XOZSGRIAEMWCGC-KRWDZBQOSA-N 0 2 434.514 5.117 1 0 IKAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2ccccc2[C@H]2CCCCO2)c(F)c1 ZINC000095582916 563188083 /nfs/dbraw/zinc/18/80/83/563188083.db2.gz XOZSGRIAEMWCGC-QGZVFWFLSA-N 0 2 434.514 5.117 1 0 IKAFLN CC(C)=CCC[C@@]1(C)C=Cc2c(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc(O)c2O1 ZINC000014650056 291396487 /nfs/dbraw/zinc/39/64/87/291396487.db2.gz LBBKHSYDJWHLOM-VWLOTQADSA-N 0 2 436.460 5.193 1 0 biogenic,in-vitro IKAFLN CC(C)=CCc1c(O)c(C(=O)c2ccccc2)c2c(c1O)[C@H](c1ccccc1)CC(=O)O2 ZINC000014883278 291396923 /nfs/dbraw/zinc/39/69/23/291396923.db2.gz BKIBEPYJFMPNLS-FQEVSTJZSA-N 0 2 428.484 5.279 1 0 biogenic,in-vitro IKAFLN CC(C)=CCc1c(O)c(C(=O)c2ccccc2)c2c(c1O)[C@@H](c1ccccc1)CC(=O)O2 ZINC000014883276 291396940 /nfs/dbraw/zinc/39/69/40/291396940.db2.gz BKIBEPYJFMPNLS-HXUWFJFHSA-N 0 2 428.484 5.279 1 0 biogenic,in-vitro IKAFLN C[C@@H]1C(=O)CC(=O)[C@@H]2[C@]3(C)CC[C@]4(C)[C@H]5CC(C)(C)CC[C@@]5(C)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000100076665 560053596 /nfs/dbraw/zinc/05/35/96/560053596.db2.gz CIYYAWPHDGBGKJ-PMYGRXGJSA-N 0 2 440.712 7.636 1 0 biogenic,in-vitro IKAFLN Cc1oc(-c2ccccc2C)nc1Cc1cc2cc(C[C@@H]3SC(=O)NC3=O)ccc2o1 ZINC000001483007 562922159 /nfs/dbraw/zinc/92/21/59/562922159.db2.gz FWJHEIJICNRLKZ-NRFANRHFSA-N 0 2 432.501 5.190 1 0 IKAFLN COc1ccc2c(c1)O[C@@H](C=C(C)C)c1c(=O)c3c(O)c(C=CC(C)C)c(O)cc3oc1-2 ZINC000013414442 562985994 /nfs/dbraw/zinc/98/59/94/562985994.db2.gz FUOITKFXHPXSCA-IEJURRBGSA-N 0 2 434.488 5.949 1 0 endogenous,in-man IKAFLN COc1ccc2c(c1)O[C@@H](C=C(C)C)c1c(O)c3c(=O)c(C=CC(C)C)c(O)cc-3oc1-2 ZINC000013414442 562985995 /nfs/dbraw/zinc/98/59/95/562985995.db2.gz FUOITKFXHPXSCA-IEJURRBGSA-N 0 2 434.488 5.949 1 0 endogenous,in-man IKAFLN CCCc1cc(C2CCCC2)ccc1OCCCOc1cccc([C@H]2OC(=O)NC2=O)c1 ZINC000013553667 562992973 /nfs/dbraw/zinc/99/29/73/562992973.db2.gz IXNIZEHCTFOTJA-XMMPIXPASA-N 0 2 437.536 5.452 1 0 IKAFLN C/C(=C\C[C@@H]1SC(=O)NC1=O)c1cccc(OCc2nc(-c3ccccc3)oc2C)c1 ZINC000013558110 562993545 /nfs/dbraw/zinc/99/35/45/562993545.db2.gz KKNOQFBEQSQHRG-GLHYLFFDSA-N 0 2 434.517 5.374 1 0 IKAFLN CCc1oc2ccccc2c1C(=O)Cc1cc(Br)c(O)c(Br)c1 ZINC000013586700 562995451 /nfs/dbraw/zinc/99/54/51/562995451.db2.gz NMQOOZHZUVRLGP-UHFFFAOYSA-N 0 2 438.115 5.651 1 0 IKAFLN CS(=O)(=O)c1nc(-c2cc(Cl)cc(Cl)c2)c(-c2cc(Cl)cc(Cl)c2)[nH]1 ZINC000025978126 563027867 /nfs/dbraw/zinc/02/78/67/563027867.db2.gz FXRICUFKFAVNCF-UHFFFAOYSA-N 0 2 436.147 5.761 1 0 IKAFLN COc1cccc2c1-c1ccc(NS(=O)(=O)c3cccs3)cc1[C@@H](c1ccccc1)O2 ZINC000026178326 563029590 /nfs/dbraw/zinc/02/95/90/563029590.db2.gz UZBGXUQNTHTGOZ-XMMPIXPASA-N 0 2 449.553 5.706 1 0 IKAFLN O=C(Nc1ccc(Sc2nc3ccccc3o2)cc1)c1cc(Cl)cc(Cl)c1O ZINC000026507153 563032985 /nfs/dbraw/zinc/03/29/85/563032985.db2.gz AMJUTMRZSXQYNT-UHFFFAOYSA-N 0 2 431.300 6.244 1 0 IKAFLN C=C1[NH+]=C(C)C(C(=O)[O-])[C@H](c2cccc(Cl)c2)C1C(=O)OCc1ccc2ccccc2c1 ZINC000028568618 563058499 /nfs/dbraw/zinc/05/84/99/563058499.db2.gz ATXYLDZXMZKXHP-JRFDGAOCSA-N 0 2 447.918 6.396 1 0 IKAFLN C=C1[NH+]=C(C)C(C(=O)[O-])[C@@H](c2cccc(Cl)c2)C1C(=O)OCc1ccc2ccccc2c1 ZINC000028568617 563058505 /nfs/dbraw/zinc/05/85/05/563058505.db2.gz ATXYLDZXMZKXHP-PNNQIPOWSA-N 0 2 447.918 6.396 1 0 IKAFLN O=C(Nc1ccc(=O)c2c(O)cc(-c3ccccc3Cl)oc1-2)c1ccc(Cl)cc1 ZINC000028641846 563060382 /nfs/dbraw/zinc/06/03/82/563060382.db2.gz ZKFFLIQZUSVOLA-UHFFFAOYSA-N 0 2 426.255 5.725 1 0 IKAFLN CN(C)C(=O)Cn1c2cc(-c3nc(=O)o[nH]3)ccc2c(C2CCCCC2)c1-c1ccccc1 ZINC000028949681 563069446 /nfs/dbraw/zinc/06/94/46/563069446.db2.gz SQHDACKRLHCPFI-UHFFFAOYSA-N 0 2 444.535 5.200 1 0 IKAFLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc(C(F)(F)F)cc1 ZINC000040872665 563109047 /nfs/dbraw/zinc/10/90/47/563109047.db2.gz UIRZGORFQBLDHE-UHFFFAOYSA-N 0 2 439.025 5.188 1 0 IKAFLN Cc1oc(-c2ccccc2)nc1COc1ccc(CCCC[C@@H]2SC(=O)NC2=O)cc1 ZINC000029317766 563077728 /nfs/dbraw/zinc/07/77/28/563077728.db2.gz DFBUHRMQIWJWNY-NRFANRHFSA-N 0 2 436.533 5.293 1 0 IKAFLN O=C(Nc1ccc2[nH]c(-c3cc(Cl)cc(Cl)c3O)nc2c1)c1ccccc1Cl ZINC000038147888 563096371 /nfs/dbraw/zinc/09/63/71/563096371.db2.gz CVOZHNOLAFROBK-UHFFFAOYSA-N 0 2 432.694 6.148 1 0 IKAFLN O=C(Nc1ccc2nc(-c3cc(Cl)cc(Cl)c3O)[nH]c2c1)c1ccccc1Cl ZINC000038147888 563096372 /nfs/dbraw/zinc/09/63/72/563096372.db2.gz CVOZHNOLAFROBK-UHFFFAOYSA-N 0 2 432.694 6.148 1 0 IKAFLN C/C(=C/CC[C@@H](C)C=C1OC(=O)C(C)=C1O)CC/C=C(/C)CCCC1=CC(=O)O[C@@H]1O ZINC000040395625 563100856 /nfs/dbraw/zinc/10/08/56/563100856.db2.gz JMHINFUUTXGQEY-WGHVSGOXSA-N 0 2 430.541 5.320 1 0 IKAFLN C/C(=C/CC[C@@H](C)C=C1OC(=O)C(C)=C1O)CC/C=C(/C)CCCC1=CC(=O)O[C@H]1O ZINC000040395626 563100869 /nfs/dbraw/zinc/10/08/69/563100869.db2.gz JMHINFUUTXGQEY-XVKIZKNSSA-N 0 2 430.541 5.320 1 0 IKAFLN COc1ccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[nH]c2-c2ccccc2Cl)cc1 ZINC000040639732 563105713 /nfs/dbraw/zinc/10/57/13/563105713.db2.gz KHMUVDSNKKBHLY-UHFFFAOYSA-N 0 2 448.825 5.037 1 0 IKAFLN O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc2ncsc2c1 ZINC000043123390 563119058 /nfs/dbraw/zinc/11/90/58/563119058.db2.gz RUEAKCKITMXPFZ-UHFFFAOYSA-N 0 2 429.573 5.435 1 0 IKAFLN Oc1c(Br)cc([C@@H](O)c2nccc3c4ccccc4[nH]c32)cc1Br ZINC000084652204 563174938 /nfs/dbraw/zinc/17/49/38/563174938.db2.gz FYVBQTRGGYNHNP-QGZVFWFLSA-N 0 2 448.114 5.028 1 0 IKAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Oc3ccccc3)cc2)c(F)c1 ZINC000095581511 563187565 /nfs/dbraw/zinc/18/75/65/563187565.db2.gz LYFGUVJUKMBACW-UHFFFAOYSA-N 0 2 442.493 5.668 1 0 IKAFLN O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccccc2-c2ccccc2)cc1F ZINC000095582559 563187951 /nfs/dbraw/zinc/18/79/51/563187951.db2.gz RQOWXMZEKTXBOP-UHFFFAOYSA-N 0 2 445.472 5.076 1 0 IKAFLN O=S(=O)(Nc1ncns1)c1ccc(Oc2ccccc2-c2ccccc2)c(F)c1F ZINC000095585067 563188698 /nfs/dbraw/zinc/18/86/98/563188698.db2.gz UYXWZUCEJZTSET-UHFFFAOYSA-N 0 2 445.472 5.076 1 0 IKAFLN Oc1cc2cc(c1)Oc1c(O)cc(cc1O)CCCCCC/C=C\C/C=C\CCCCC2 ZINC000095911794 291411788 /nfs/dbraw/zinc/41/17/88/291411788.db2.gz ADTYLXIJWLXACN-ZUVMSYQZSA-N 0 2 436.592 7.708 1 0 biogenic,in-vitro IKAFLN COc1cc2oc3c(c(=O)c2c(O)c1C=CC(C)C)[C@H](C=C(C)C)Oc1cc(O)ccc1-3 ZINC000001763472 562924577 /nfs/dbraw/zinc/92/45/77/562924577.db2.gz FWIXOUMETCCFPO-IEJURRBGSA-N 0 2 434.488 5.949 1 0 IKAFLN COc1cc2oc3c(c(O)c-2c(=O)c1C=CC(C)C)[C@H](C=C(C)C)Oc1cc(O)ccc1-3 ZINC000001763472 562924579 /nfs/dbraw/zinc/92/45/79/562924579.db2.gz FWIXOUMETCCFPO-IEJURRBGSA-N 0 2 434.488 5.949 1 0 IKAFLN CCCc1cc(C2CCCC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1 ZINC000003971984 562940164 /nfs/dbraw/zinc/94/01/64/562940164.db2.gz IXNIZEHCTFOTJA-DEOSSOPVSA-N 0 2 437.536 5.452 1 0 IKAFLN C/C(=C\C[C@H]1SC(=O)NC1=O)c1cccc(OCc2nc(-c3ccccc3)oc2C)c1 ZINC000013558111 562993501 /nfs/dbraw/zinc/99/35/01/562993501.db2.gz KKNOQFBEQSQHRG-RKZJEGACSA-N 0 2 434.517 5.374 1 0 IKAFLN O=C(Nc1ccc(=O)c2c(O)cc(-c3cccc(Cl)c3)oc1-2)c1ccccc1Cl ZINC000013661248 562999711 /nfs/dbraw/zinc/99/97/11/562999711.db2.gz QKTMGIZLWUDFQZ-UHFFFAOYSA-N 0 2 426.255 5.725 3 0 IKAFLN CC(C)c1c(Cl)sc2[nH]c(=S)c(-c3cccc(Oc4ccccc4)c3)c(O)c21 ZINC000013680059 563000893 /nfs/dbraw/zinc/00/08/93/563000893.db2.gz VDVXPLHUQWZLSY-UHFFFAOYSA-N 0 2 427.978 7.901 1 0 IKAFLN Cc1ccccc1[C@@H](CCC(=O)[O-])Oc1cc(OCc2ccsc2)ccc1-c1[nH]cc[nH+]1 ZINC000013780337 563006418 /nfs/dbraw/zinc/00/64/18/563006418.db2.gz VSWAQUAOGPJGRX-JOCHJYFZSA-N 0 2 448.544 6.011 1 0 IKAFLN O=C(Nc1ccc(=O)c2c(O)cc(-c3cccc(Cl)c3)oc1-2)c1cccc(Cl)c1 ZINC000013879109 563013683 /nfs/dbraw/zinc/01/36/83/563013683.db2.gz IOYQVNCKQRFOEG-UHFFFAOYSA-N 0 2 426.255 5.725 3 0 IKAFLN CC(C)C[C@@H](Cc1ccccc1S)C(=O)N[C@H]1CCCCCCCCCCNC1=O ZINC000013888817 563013750 /nfs/dbraw/zinc/01/37/50/563013750.db2.gz YHIVCVKOSDBTGW-VXKWHMMOSA-N 0 2 432.674 5.306 1 0 IKAFLN CC(C)C[C@@H](Cc1ccccc1S)C(=O)N[C@@H]1CCCCCCCCCCNC1=O ZINC000026820487 563036959 /nfs/dbraw/zinc/03/69/59/563036959.db2.gz YHIVCVKOSDBTGW-FCHUYYIVSA-N 0 2 432.674 5.306 1 0 IKAFLN O=c1c(O)c(O)c(-c2cccc(C(F)(F)F)c2)cc(-c2cccc(C(F)(F)F)c2)c1O ZINC000027420108 563042071 /nfs/dbraw/zinc/04/20/71/563042071.db2.gz HPEYRINIUWJGQP-UHFFFAOYSA-N 0 2 442.311 5.535 1 0 IKAFLN O=c1c(O)c(O)c(O)c(-c2cccc(C(F)(F)F)c2)cc1-c1cccc(C(F)(F)F)c1 ZINC000027420108 563042072 /nfs/dbraw/zinc/04/20/72/563042072.db2.gz HPEYRINIUWJGQP-UHFFFAOYSA-N 0 2 442.311 5.535 1 0 IKAFLN Cc1cc(C[C@@H]2SC(=O)NC2=O)cc(C)c1N(CC1CC1)c1ccc(O)c(C(C)C)c1 ZINC000028713844 563063149 /nfs/dbraw/zinc/06/31/49/563063149.db2.gz IBXWGRUMLAYOAC-QFIPXVFZSA-N 0 2 438.593 5.575 1 0 IKAFLN C[S@@](=O)c1ccc(O)c(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)c1 ZINC000029212709 563076618 /nfs/dbraw/zinc/07/66/18/563076618.db2.gz RLYFLKMEPQHYKF-NDEPHWFRSA-N 0 2 436.316 5.481 1 0 IKAFLN C[S@](=O)c1ccc(O)c(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)c1 ZINC000029212714 563076632 /nfs/dbraw/zinc/07/66/32/563076632.db2.gz RLYFLKMEPQHYKF-MUUNZHRXSA-N 0 2 436.316 5.481 1 0 IKAFLN Cc1cc(C(=O)c2ccc(Cl)cc2)cc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1O ZINC000029229150 563076935 /nfs/dbraw/zinc/07/69/35/563076935.db2.gz ADUXNCAXRJETOM-UHFFFAOYSA-N 0 2 434.706 6.144 1 0 IKAFLN Cc1oc(-c2ccccc2)nc1COc1ccc(CCCC[C@H]2SC(=O)NC2=O)cc1 ZINC000029317771 563077721 /nfs/dbraw/zinc/07/77/21/563077721.db2.gz DFBUHRMQIWJWNY-OAQYLSRUSA-N 0 2 436.533 5.293 1 0 IKAFLN Cc1ccc2c(c1)Cc1c(C(=O)Nc3ccccc3)nn(-c3ccc(Cl)cc3Cl)c1-2 ZINC000035075482 563089171 /nfs/dbraw/zinc/08/91/71/563089171.db2.gz CSLWBVUNYDJLBD-UHFFFAOYSA-N 0 2 434.326 6.311 1 0 IKAFLN O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1 ZINC000043120424 563118802 /nfs/dbraw/zinc/11/88/02/563118802.db2.gz LNVZDOYTLZLRBX-UHFFFAOYSA-N 0 2 441.386 6.132 1 0 IKAFLN Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2F)c1-c1nc2ccccc2s1 ZINC000043121297 563118921 /nfs/dbraw/zinc/11/89/21/563118921.db2.gz RSBHGMVKNPRIKG-UHFFFAOYSA-N 0 2 438.958 5.927 1 0 IKAFLN O=S(=O)(Nc1cnc(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(F)cc1F ZINC000043194885 563119245 /nfs/dbraw/zinc/11/92/45/563119245.db2.gz ZQDAOFZWMRGACM-UHFFFAOYSA-N 0 2 447.850 5.155 1 0 IKAFLN Cc1cc(Oc2ncc(C(F)(F)F)cc2Cl)cc(C)c1C[C@@H]1SC(=O)NC1=O ZINC000045365221 563132983 /nfs/dbraw/zinc/13/29/83/563132983.db2.gz SWLRZTQYTFQLCN-AWEZNQCLSA-N 0 2 430.835 5.057 1 0 IKAFLN C/C(=C\CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)CC[C@@H](OC(=O)O)C(C)(C)O ZINC000049018212 563135504 /nfs/dbraw/zinc/13/55/04/563135504.db2.gz UVQBYRWBSPMKKU-PKAURPTQSA-N 0 2 444.524 5.459 1 0 IKAFLN S=C1N=NC(Nc2nc(-c3ccc(Br)cc3)cs2)N1c1ccccc1 ZINC000049113180 563138470 /nfs/dbraw/zinc/13/84/70/563138470.db2.gz QLNMMAHRAMQYGN-UHFFFAOYSA-N 0 2 430.356 5.186 1 0 IKAFLN O=c1cc(-c2ccccc2)[nH]n1[C@H]1C[C@@H](C(F)(F)F)Nc2c1cccc2C(F)(F)F ZINC000064274659 563152608 /nfs/dbraw/zinc/15/26/08/563152608.db2.gz FMSXPQBTIIAFPL-HOTGVXAUSA-N 0 2 427.348 5.130 1 0 IKAFLN O=c1c(OCc2cccc(Br)c2)c(-c2ccccc2)oc2cc(O)cc(O)c12 ZINC000064503719 563153829 /nfs/dbraw/zinc/15/38/29/563153829.db2.gz IOMDMXIAVUHBTD-UHFFFAOYSA-N 0 2 439.261 5.213 1 0 IKAFLN O=c1c(OCc2ccccc2Br)c(-c2ccccc2)oc2cc(O)cc(O)c12 ZINC000064527355 563154496 /nfs/dbraw/zinc/15/44/96/563154496.db2.gz STFCIGUNXKLWBG-UHFFFAOYSA-N 0 2 439.261 5.213 1 0 IKAFLN COc1c(=O)c2c(O)cc(O)cc2oc1-c1cc(CC=C(C)C)c(O)c(CC=C(C)C)c1 ZINC000084713607 563177798 /nfs/dbraw/zinc/17/77/98/563177798.db2.gz OABSCYOEXNPPTI-UHFFFAOYSA-N 0 2 436.504 5.603 1 0 IKAFLN O=S(=O)(Nc1ncns1)c1ccc(Oc2ccccc2-c2ccccc2)c(Cl)c1 ZINC000095585691 563188947 /nfs/dbraw/zinc/18/89/47/563188947.db2.gz QTQNTKQBPRDSCA-UHFFFAOYSA-N 0 2 443.937 5.452 1 0 IKAFLN COc1c(CC=C(C)C)c2c(c3oc(=O)c(-c4ccc(O)cc4)c(O)c13)C=CC(C)(C)O2 ZINC000004175459 562942535 /nfs/dbraw/zinc/94/25/35/562942535.db2.gz AAKJUGSASOCUFQ-UHFFFAOYSA-N 0 2 434.488 5.573 1 0 biogenic,in-vitro IKAFLN COC(=O)c1cccc(-c2ccc(NC(=O)c3cccc(S)c3)cc2-c2ccccc2)c1 ZINC000013471862 562987851 /nfs/dbraw/zinc/98/78/51/562987851.db2.gz MNPUSLWOAIAZFS-UHFFFAOYSA-N 0 2 439.536 6.348 1 0 IKAFLN Cc1ccccc1[C@H](CCC(=O)[O-])Oc1cc(OCc2ccsc2)ccc1-c1[nH]cc[nH+]1 ZINC000013780338 563006420 /nfs/dbraw/zinc/00/64/20/563006420.db2.gz VSWAQUAOGPJGRX-QFIPXVFZSA-N 0 2 448.544 6.011 1 0 IKAFLN Oc1cc2cc(c1)Oc1c(O)cc(cc1O)[C@H](O)CCCCCCCCCCCCC2 ZINC000014687511 563014799 /nfs/dbraw/zinc/01/47/99/563014799.db2.gz AWTIXPFZVHCLFG-HSZRJFAPSA-N 0 2 428.569 6.866 1 0 IKAFLN S=C([N-]c1ccc(Cl)cc1)O[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000025984506 563028056 /nfs/dbraw/zinc/02/80/56/563028056.db2.gz IOUBYYSILSOUNU-QGZVFWFLSA-N 0 2 426.756 5.998 1 0 IKAFLN S=C([N-]c1ccc(Cl)cc1)O[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000025984499 563028071 /nfs/dbraw/zinc/02/80/71/563028071.db2.gz IOUBYYSILSOUNU-KRWDZBQOSA-N 0 2 426.756 5.998 1 0 IKAFLN O=C(Nc1ccc(Sc2ccc3ccccc3n2)cc1)c1cc(Cl)cc(Cl)c1O ZINC000026568135 563033156 /nfs/dbraw/zinc/03/31/56/563033156.db2.gz MVYUKHRHTBOHBG-UHFFFAOYSA-N 0 2 441.339 6.651 1 0 IKAFLN Cc1noc(NS(=O)(=O)c2sccc2-c2ccc(C(C)C)cc2)c1Br ZINC000026578911 563034009 /nfs/dbraw/zinc/03/40/09/563034009.db2.gz QDXPMETWGQNDRO-UHFFFAOYSA-N 0 2 441.372 5.398 1 0 IKAFLN CCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 ZINC000026732724 563035952 /nfs/dbraw/zinc/03/59/52/563035952.db2.gz FKRUTTDIMYBMQC-UHFFFAOYSA-N 0 2 429.460 5.017 1 0 IKAFLN Cc1sc(NS(=O)(=O)/C=C/c2ccc(F)c(F)c2)nc1-c1ccc(Cl)cc1 ZINC000026846742 563037609 /nfs/dbraw/zinc/03/76/09/563037609.db2.gz NAWXNZODUFRWRS-CMDGGOBGSA-N 0 2 426.897 5.463 1 0 IKAFLN Cc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccc(Cl)cc1 ZINC000026848702 563037731 /nfs/dbraw/zinc/03/77/31/563037731.db2.gz UWBJIJJFQAHWFY-ZHACJKMWSA-N 0 2 425.362 5.838 1 0 IKAFLN Cc1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1 ZINC000026936985 563037895 /nfs/dbraw/zinc/03/78/95/563037895.db2.gz DBETTZLCCYKFOJ-WUKNDPDISA-N 0 2 432.570 6.198 1 0 IKAFLN Cc1ccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[nH]c2-c2cccc(Cl)c2)cc1 ZINC000028220943 563051737 /nfs/dbraw/zinc/05/17/37/563051737.db2.gz FZUAOOHWQPLJQG-UHFFFAOYSA-N 0 2 432.826 5.337 1 0 IKAFLN Cc1ccc(-c2[nH]c(S(=O)(=O)C(F)(F)C(F)F)nc2-c2cccc(Cl)c2)cc1 ZINC000028220943 563051738 /nfs/dbraw/zinc/05/17/38/563051738.db2.gz FZUAOOHWQPLJQG-UHFFFAOYSA-N 0 2 432.826 5.337 1 0 IKAFLN O=C(Nc1c(=O)cc(O)c2c(O)cc(-c3ccccc3Cl)oc1-2)c1ccc(Cl)cc1 ZINC000028639556 563060073 /nfs/dbraw/zinc/06/00/73/563060073.db2.gz ACYJTSCCFDMXDK-UHFFFAOYSA-N 0 2 442.254 5.430 1 0 IKAFLN COc1cc2c(cc1OC(F)(F)F)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952847 563069857 /nfs/dbraw/zinc/06/98/57/563069857.db2.gz CIMJQWAHNBCGHY-UHFFFAOYSA-N 0 2 438.405 5.928 1 0 IKAFLN COc1cc2c(cc1OC(F)(F)F)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952847 563069859 /nfs/dbraw/zinc/06/98/59/563069859.db2.gz CIMJQWAHNBCGHY-UHFFFAOYSA-N 0 2 438.405 5.928 1 0 IKAFLN O=C(N[C@H]1CCCN2c3cc(Cl)c(Cl)cc3Oc3ccccc3[C@H]12)C(F)(F)F ZINC000029037487 563071604 /nfs/dbraw/zinc/07/16/04/563071604.db2.gz UNKWMGUXMLWVJU-SUMWQHHRSA-N 0 2 431.241 5.488 1 0 IKAFLN Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCCCC[C@H]2OC(=O)NC2=O)cc1 ZINC000029320068 563077725 /nfs/dbraw/zinc/07/77/25/563077725.db2.gz LARRWRRQVOITFS-HSZRJFAPSA-N 0 2 448.519 5.009 1 0 IKAFLN Clc1ccc(Sc2ncnc3c2ncn3[C@@H]2COc3ccccc3CO2)c(Cl)c1 ZINC000040379586 563099499 /nfs/dbraw/zinc/09/94/99/563099499.db2.gz ZLBRNHGGLJXHKG-KRWDZBQOSA-N 0 2 445.331 5.392 1 0 IKAFLN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)c1cn(-c2ccccc2)nc14 ZINC000040379439 563099520 /nfs/dbraw/zinc/09/95/20/563099520.db2.gz DQTLDVZYPSSONA-TZCXJBIQSA-N 0 2 446.635 6.351 1 0 IKAFLN O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(-c2cnco2)cc1 ZINC000043074878 563118261 /nfs/dbraw/zinc/11/82/61/563118261.db2.gz RFDMBKDDPYGLRV-UHFFFAOYSA-N 0 2 439.543 5.481 1 0 IKAFLN O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1cccc(C(F)(F)F)c1 ZINC000043119956 563118766 /nfs/dbraw/zinc/11/87/66/563118766.db2.gz LJFKFVUCVXTYQO-UHFFFAOYSA-N 0 2 440.493 5.844 1 0 IKAFLN Cc1cc(Oc2ncc(C(F)(F)F)cc2Cl)cc(C)c1C[C@H]1SC(=O)NC1=O ZINC000045365218 563132964 /nfs/dbraw/zinc/13/29/64/563132964.db2.gz SWLRZTQYTFQLCN-CQSZACIVSA-N 0 2 430.835 5.057 1 0 IKAFLN O=C([O-])c1ccc(-c2c[nH+]c3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1 ZINC000049918359 563140725 /nfs/dbraw/zinc/14/07/25/563140725.db2.gz BXIKNVHYEXACIR-UHFFFAOYSA-N 0 2 447.844 5.551 1 0 IKAFLN O=S(=O)(Nc1cc(Cl)cnc1Oc1cccnc1)c1ccc(Cl)c(Cl)c1 ZINC000053230554 563141403 /nfs/dbraw/zinc/14/14/03/563141403.db2.gz MCLJHXMLKYITBX-UHFFFAOYSA-N 0 2 430.700 5.030 1 0 IKAFLN O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccccc2-c2ccccc2)c(F)c1 ZINC000095581413 563187574 /nfs/dbraw/zinc/18/75/74/563187574.db2.gz BHNHJMNBXLFKPZ-UHFFFAOYSA-N 0 2 445.472 5.076 1 0 IKAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2cccc(-c3ccccc3)c2)cc1F ZINC000095581937 563187810 /nfs/dbraw/zinc/18/78/10/563187810.db2.gz UEVUCKPLORNTOK-UHFFFAOYSA-N 0 2 426.494 5.542 1 0 IKAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(-c3ccccc3)cc2)c(F)c1 ZINC000095583149 563188216 /nfs/dbraw/zinc/18/82/16/563188216.db2.gz HUUOAIXYKFXYMH-UHFFFAOYSA-N 0 2 426.494 5.542 1 0 IKAFLN Cc1cnsc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F ZINC000095585112 563188705 /nfs/dbraw/zinc/18/87/05/563188705.db2.gz HYNLDJJGTVRLEP-UHFFFAOYSA-N 0 2 447.538 5.307 1 0 IKAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2cccc(Oc3ccccc3)c2)c(F)c1 ZINC000095585297 563188838 /nfs/dbraw/zinc/18/88/38/563188838.db2.gz GMZLFHPJIBINDT-UHFFFAOYSA-N 0 2 442.493 5.668 1 0 IKAFLN Cc1cc([N-]S(=O)(=O)c2ccc(Nc3cc[nH+]c4cc(C(F)(F)F)ccc34)cc2)on1 ZINC000096935002 563199377 /nfs/dbraw/zinc/19/93/77/563199377.db2.gz LEHGBCRQXSTUIM-UHFFFAOYSA-N 0 2 448.426 5.094 1 0 IKAFLN