smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1 ZINC000000648023 193873759 /nfs/dbraw/zinc/87/37/59/193873759.db2.gz OOXHGUIIJFQLBH-UHFFFAOYSA-N 0 0 453.542 5.191 50 10 JKCARN O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1cc(Cl)c(Cl)cc1Cl ZINC000000691744 193898570 /nfs/dbraw/zinc/89/85/70/193898570.db2.gz KTUPHGWIMOERIH-UHFFFAOYSA-N 0 0 481.748 6.083 50 10 JKCARN O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)N1c2ccccc2Sc2ccccc21 ZINC000001011255 194002846 /nfs/dbraw/zinc/00/28/46/194002846.db2.gz DFUFXPZYHDNGOF-CJLVFECKSA-N 0 0 474.632 6.107 50 10 JKCARN CCN1C(=O)/C(=C/c2ccc(OC)c(COc3ccc(Br)cc3)c2)SC1=S ZINC000001015998 194003667 /nfs/dbraw/zinc/00/36/67/194003667.db2.gz IKDMMROCRXJHPH-WQRHYEAKSA-N 0 0 464.406 5.258 50 10 JKCARN Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2 ZINC000001070634 194015837 /nfs/dbraw/zinc/01/58/37/194015837.db2.gz GHLGNFXLUPXCKQ-TVZXLZGTSA-N 0 0 465.018 6.584 50 10 JKCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(N[C@H](C)c3ccccc3)nc12 ZINC000001103803 194024801 /nfs/dbraw/zinc/02/48/01/194024801.db2.gz KVOHTKFXNQAKPX-VJOZSWGJSA-N 0 0 478.643 5.033 50 10 JKCARN O=C1N=C(N2CCCCCC2)S/C1=C1/c2ccccc2N(Cc2ccccc2Cl)C1=O ZINC000001115676 194029568 /nfs/dbraw/zinc/02/95/68/194029568.db2.gz YVJPFLWOKBOHGQ-MRCUWXFGSA-N 0 0 451.979 5.103 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(C(F)(F)F)c1 ZINC000001146545 194048072 /nfs/dbraw/zinc/04/80/72/194048072.db2.gz JSBNJCVSBJJPCB-ZDLGFXPLSA-N 0 0 494.516 5.054 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC(=S)N1CCCc1ccccc1 ZINC000001133474 194040769 /nfs/dbraw/zinc/04/07/69/194040769.db2.gz TYMMAHOFXZIXNA-QNGOZBTKSA-N 0 0 450.541 5.689 50 10 JKCARN COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc43)c(O)c3ccccc23)cc1 ZINC000001154831 194052477 /nfs/dbraw/zinc/05/24/77/194052477.db2.gz QDCJDYWGYVPBDO-UHFFFAOYSA-N 0 0 471.534 5.881 50 10 JKCARN Cc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3nc(-c4ccccc4)cs3)C2=O)cc1 ZINC000001156046 194052674 /nfs/dbraw/zinc/05/26/74/194052674.db2.gz DUHZABRSXSFNIH-CPNJWEJPSA-N 0 0 465.625 5.349 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)ccc1OC(=O)c1cccs1 ZINC000001160423 194054613 /nfs/dbraw/zinc/05/46/13/194054613.db2.gz GNGIIGHDDBSOMQ-MOSHPQCFSA-N 0 0 467.593 5.690 50 10 JKCARN CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)SC1=S ZINC000001161783 194055405 /nfs/dbraw/zinc/05/54/05/194055405.db2.gz JXQGIULODACFPY-YVLHZVERSA-N 0 0 479.377 5.157 50 10 JKCARN CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)SC1=S ZINC000001162936 194055837 /nfs/dbraw/zinc/05/58/37/194055837.db2.gz SQESTBMKTIIVNK-YVLHZVERSA-N 0 0 482.396 5.397 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000001197882 194067612 /nfs/dbraw/zinc/06/76/12/194067612.db2.gz ICFHESQKPLRNRH-SXGWCWSVSA-N 0 0 468.369 5.007 50 10 JKCARN O=C1/C(=C/c2ccc(I)o2)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000001206658 194070083 /nfs/dbraw/zinc/07/00/83/194070083.db2.gz XPCCVJDPJDATRG-XFFZJAGNSA-N 0 0 481.258 5.309 50 10 JKCARN Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000001177218 194062218 /nfs/dbraw/zinc/06/22/18/194062218.db2.gz DROHSHNWFMZXKL-XKZIYDEJSA-N 0 0 463.534 5.217 50 10 JKCARN CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)SC2=S)cc1 ZINC000001188084 194065307 /nfs/dbraw/zinc/06/53/07/194065307.db2.gz VOJOUWZEJWCVNX-MOSHPQCFSA-N 0 0 452.513 5.659 50 10 JKCARN Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ncc(Cc4ccc(C)cc4)s3)C2=O)cc1 ZINC000001236425 194078260 /nfs/dbraw/zinc/07/82/60/194078260.db2.gz LCCHWHVPTKYCNL-NDENLUEZSA-N 0 0 479.652 5.191 50 10 JKCARN CCOc1ccccc1NC(=O)CCN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S ZINC000001239521 194078432 /nfs/dbraw/zinc/07/84/32/194078432.db2.gz AFSVZNAPCUEKGV-AMQBKCJUSA-N 0 0 452.601 5.262 50 10 JKCARN CCOc1ccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000001260284 194080581 /nfs/dbraw/zinc/08/05/81/194080581.db2.gz ZQDNHTJLFJFLGE-BOPFTXTBSA-N 0 0 450.379 5.262 50 10 JKCARN Cc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc43)c(O)c3ccccc23)cc1 ZINC000001221204 194074151 /nfs/dbraw/zinc/07/41/51/194074151.db2.gz VGXZROWGKNVLCO-UHFFFAOYSA-N 0 0 455.535 6.180 50 10 JKCARN O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cc(Cl)c(Cl)cc1Cl ZINC000001262733 194080961 /nfs/dbraw/zinc/08/09/61/194080961.db2.gz JMONRAAQSUXBLQ-PQMHYQBVSA-N 0 0 463.820 5.548 50 10 JKCARN Cc1ccc(C)n1N1C(=O)/C(=C/c2ccc(-c3cc(C)c(C)cc3[N+](=O)[O-])o2)SC1=S ZINC000001411621 194116759 /nfs/dbraw/zinc/11/67/59/194116759.db2.gz JHDGRCZFXRECRV-JAIQZWGSSA-N 0 0 453.545 5.427 50 10 JKCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000001421580 194118022 /nfs/dbraw/zinc/11/80/22/194118022.db2.gz ASKCDWMQIMCGSI-WGOQTCKBSA-N 0 0 488.613 5.440 50 10 JKCARN Cc1cc(C(=O)CSc2nnc3ccccn32)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1 ZINC000001465314 194124606 /nfs/dbraw/zinc/12/46/06/194124606.db2.gz YMMYDSODPQQNRW-UHFFFAOYSA-N 0 0 464.900 5.784 50 10 JKCARN O=C1C(=Cc2cccc(Br)c2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000001508239 194126531 /nfs/dbraw/zinc/12/65/31/194126531.db2.gz IWFZJTAJPSHAFZ-UHFFFAOYSA-N 0 0 463.356 5.197 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000001455262 194123616 /nfs/dbraw/zinc/12/36/16/194123616.db2.gz JNURQUUJDUGCTO-UDWIEESQSA-N 0 0 485.970 5.562 50 10 JKCARN O=c1c2ccc([O-])c(C[NH+]3CCCCC3)c2oc(C(F)(F)F)c1-c1cccc2ccccc21 ZINC000001770098 194136159 /nfs/dbraw/zinc/13/61/59/194136159.db2.gz FMJRWYYCSDBRCI-UHFFFAOYSA-N 0 0 453.460 6.324 50 10 JKCARN CCCc1ccc(-c2c3c(c(-c4ccccc4)n2-c2ccc(OC)cc2)C(=O)c2ccccc2C3=O)cc1 ZINC000001777962 194138757 /nfs/dbraw/zinc/13/87/57/194138757.db2.gz OPUUDEUUSVODQV-UHFFFAOYSA-N 0 0 497.594 7.548 50 10 JKCARN CC(C)C[C@@H](C(=O)N[C@H](c1ccccc1)c1c(O)ccc2ccccc21)N1C(=O)c2ccccc2C1=O ZINC000001782188 194139141 /nfs/dbraw/zinc/13/91/41/194139141.db2.gz HBDBGQMJGQFEMC-LBNVMWSVSA-N 0 0 492.575 5.462 50 10 JKCARN CC(C)C[C@H](C(=O)N[C@@H](c1ccccc1)c1c(O)ccc2ccccc21)N1C(=O)c2ccccc2C1=O ZINC000001782187 194139186 /nfs/dbraw/zinc/13/91/86/194139186.db2.gz HBDBGQMJGQFEMC-NAKRPHOHSA-N 0 0 492.575 5.462 50 10 JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(C)c1 ZINC000001786265 194139829 /nfs/dbraw/zinc/13/98/29/194139829.db2.gz LSUMCSVVLNTYCJ-XYGWBWBKSA-N 0 0 497.645 6.258 50 10 JKCARN Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)Oc3ccc4c(c3)oc(=O)cc4-c3ccccc3)ccc12 ZINC000001737624 194132799 /nfs/dbraw/zinc/13/27/99/194132799.db2.gz ICTPEPWRXHZMIG-KRWDZBQOSA-N 0 0 468.461 5.248 50 10 JKCARN C[C@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc21 ZINC000001747797 194133888 /nfs/dbraw/zinc/13/38/88/194133888.db2.gz DTMVIPQDRBCLTI-ZDUSSCGKSA-N 0 0 451.872 6.212 50 10 biogenic JKCARN CC1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4cccc(Cl)c4)c(C(F)(F)F)oc32)CC1 ZINC000001747723 194133935 /nfs/dbraw/zinc/13/39/35/194133935.db2.gz WFCKOHHUSPUVIV-UHFFFAOYSA-N 0 0 451.872 6.070 50 10 JKCARN CCCC[N@H+](C)Cc1c([O-])ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc21 ZINC000001768209 194135589 /nfs/dbraw/zinc/13/55/89/194135589.db2.gz UXUITPMLYGDMKA-UHFFFAOYSA-N 0 0 465.468 5.434 50 10 biogenic JKCARN CCOc1cc(/C=C2\SC(=S)N([C@H](C)CC)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000001795124 194141674 /nfs/dbraw/zinc/14/16/74/194141674.db2.gz WASJRWLXGQSYGM-PJMHOZITSA-N 0 0 462.036 6.317 50 10 JKCARN CCCCCCN1c2ccccc2/C(=C2/SC(=S)N(c3cc(OC)ccc3OC)C2=O)C1=O ZINC000001808666 194144369 /nfs/dbraw/zinc/14/43/69/194144369.db2.gz PZLNKONROUOVSW-DQRAZIAOSA-N 0 0 482.627 5.407 50 10 JKCARN CCCCCCN1c2ccccc2/C(=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)C1=O ZINC000001808310 194144494 /nfs/dbraw/zinc/14/44/94/194144494.db2.gz CILSOZTYDRAFQJ-MRCUWXFGSA-N 0 0 452.601 5.398 50 10 JKCARN COc1ccccc1NC[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 ZINC000001829203 194147670 /nfs/dbraw/zinc/14/76/70/194147670.db2.gz KYZSHBQIKNTYFV-HHHXNRCGSA-N 0 0 498.626 7.610 50 10 JKCARN O=C(CCCCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)N1CCCc2ccccc21 ZINC000001868555 194151202 /nfs/dbraw/zinc/15/12/02/194151202.db2.gz KHAYTOSTTKHNQF-XLNRJJMWSA-N 0 0 485.074 6.081 50 10 JKCARN O=C1/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)SC(=S)N1Cc1ccco1 ZINC000001889490 194152460 /nfs/dbraw/zinc/15/24/60/194152460.db2.gz FRZFVGNRSSREOG-JAIQZWGSSA-N 0 0 486.958 5.822 50 10 JKCARN COc1ccccc1NC[C@@H](O)Cn1c2c(cc(C)cc2C)c(-c2ccccc2)c1-c1ccccc1 ZINC000001894944 194153451 /nfs/dbraw/zinc/15/34/51/194153451.db2.gz DJNDTFZJXVFFJI-AREMUKBSSA-N 0 0 476.620 7.074 50 10 JKCARN CC[N@H+](Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(-c3ccccc3OC)c(C(F)(F)F)oc21 ZINC000001913295 194155224 /nfs/dbraw/zinc/15/52/24/194155224.db2.gz HVSORPOVHSOBFS-UHFFFAOYSA-N 0 0 483.486 6.215 50 10 JKCARN C[C@@H]1CCC[N@H+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4Cl)c(C(F)(F)F)oc32)C1 ZINC000001913344 194155523 /nfs/dbraw/zinc/15/55/23/194155523.db2.gz CABJPKLEZUYNKQ-CYBMUJFWSA-N 0 0 451.872 6.070 50 10 JKCARN COc1ccc(OC)c(NC(=O)c2c(NCc3ccc(OC)c(OC)c3OC)sc3c2CCC3)c1 ZINC000002072949 194156797 /nfs/dbraw/zinc/15/67/97/194156797.db2.gz HACVEBRZEXUPTH-UHFFFAOYSA-N 0 0 498.601 5.144 50 10 JKCARN CC(C)CN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)SC1=S ZINC000002821448 194166049 /nfs/dbraw/zinc/16/60/49/194166049.db2.gz PECMTKUEXDJBAQ-GRSHGNNSSA-N 0 0 480.424 6.024 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C)c1 ZINC000002852203 194166492 /nfs/dbraw/zinc/16/64/92/194166492.db2.gz DWXALFWGMCZHIC-OEAKJJBVSA-N 0 0 496.053 6.637 50 10 JKCARN COc1ccc(NC(=O)c2c(NCc3ccc(OC)c(OC)c3)sc3c2CCCC3)c(OC)c1 ZINC000002909435 194168610 /nfs/dbraw/zinc/16/86/10/194168610.db2.gz QTVMIFKAQXUXFC-UHFFFAOYSA-N 0 0 482.602 5.526 50 10 JKCARN COc1ccc(NC(=O)c2c(NCc3cccc(OC)c3OC)sc3c2CCCC3)c(OC)c1 ZINC000002909414 194168613 /nfs/dbraw/zinc/16/86/13/194168613.db2.gz MQVBQTXWPKLFPB-UHFFFAOYSA-N 0 0 482.602 5.526 50 10 JKCARN CCOc1ccc(NC(=O)c2c(NCc3ccc(OC)c(OC)c3)sc3c2CCCC3)cc1 ZINC000002909477 194168636 /nfs/dbraw/zinc/16/86/36/194168636.db2.gz KRXGYFXSIUAUPU-UHFFFAOYSA-N 0 0 466.603 5.907 50 10 JKCARN CCOC(=O)c1ccc(NC(=O)c2c(NCc3cccc(OC)c3OC)sc3c2CCCC3)cc1 ZINC000002909481 194168755 /nfs/dbraw/zinc/16/87/55/194168755.db2.gz GILISFARELDWJW-UHFFFAOYSA-N 0 0 494.613 5.685 50 10 JKCARN COc1ccccc1NC(=O)c1c(NCc2cccc(OC)c2OC)sc2c1CCCCC2 ZINC000002909642 194168919 /nfs/dbraw/zinc/16/89/19/194168919.db2.gz FEZAPMYQQDINAW-UHFFFAOYSA-N 0 0 466.603 5.907 50 10 JKCARN COc1ccc(NC(=O)c2c(NCc3cccc(OC)c3OC)sc3c2CCCCC3)c(OC)c1 ZINC000002909630 194169016 /nfs/dbraw/zinc/16/90/16/194169016.db2.gz UOEKFPQNNCYGFE-UHFFFAOYSA-N 0 0 496.629 5.916 50 10 JKCARN CCOC(=O)c1ccc(NC(=O)c2c(NCc3sccc3C)sc3c2CC[C@@H](C)C3)cc1 ZINC000002909585 194169020 /nfs/dbraw/zinc/16/90/20/194169020.db2.gz OYBPXFTUCINYOQ-OAHLLOKOSA-N 0 0 468.644 6.284 50 10 JKCARN COc1ccc(CN2C(=O)/C(=C/c3ccc(OCc4cccc(F)c4)cc3)SC2=S)cc1 ZINC000002953324 194178453 /nfs/dbraw/zinc/17/84/53/194178453.db2.gz WWGVITYWTRKSNA-UCQKPKSFSA-N 0 0 465.571 5.815 50 10 JKCARN O=S(=O)(Nc1cc(-c2c(O)ccc3ccccc32)c(O)c2ccccc12)c1ccc(Cl)cc1 ZINC000002954982 194179196 /nfs/dbraw/zinc/17/91/96/194179196.db2.gz WZRCXOWCZXJNNM-UHFFFAOYSA-N 0 0 475.953 6.525 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000002959169 194180696 /nfs/dbraw/zinc/18/06/96/194180696.db2.gz SKUPBWOIVLHIRW-FYJGNVAPSA-N 0 0 470.015 6.302 50 10 JKCARN Cc1ccc2cc(C3=C/C(=C/c4ccc(OCc5ccccc5Cl)cc4)C(=O)O3)ccc2c1 ZINC000002927158 194172077 /nfs/dbraw/zinc/17/20/77/194172077.db2.gz AGWGLMBVRKVXHO-MYYYXRDXSA-N 0 0 452.937 7.362 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3ccc(OC)cc3)c2)c1C ZINC000002929034 194172944 /nfs/dbraw/zinc/17/29/44/194172944.db2.gz KHDQZTQXKHOPEG-UHFFFAOYSA-N 0 0 454.526 5.890 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cc(OC)ccc3OC)c2)c1C ZINC000002928818 194173034 /nfs/dbraw/zinc/17/30/34/194173034.db2.gz AJAXYRWWMUYYNS-UHFFFAOYSA-N 0 0 484.552 5.899 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cc(OC)cc(OC)c3)c2)c1C ZINC000002929071 194173041 /nfs/dbraw/zinc/17/30/41/194173041.db2.gz QTVVRRXUJFMWFV-UHFFFAOYSA-N 0 0 484.552 5.899 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)NCCc3ccc(C)cc3)c2)c1C ZINC000002928796 194173044 /nfs/dbraw/zinc/17/30/44/194173044.db2.gz ZJDMFYADLSMTGN-UHFFFAOYSA-N 0 0 466.581 5.910 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)N(CC)c3ccccc3)c2)c1C ZINC000002929245 194173214 /nfs/dbraw/zinc/17/32/14/194173214.db2.gz WTOUQYFCDJDHJQ-UHFFFAOYSA-N 0 0 452.554 6.296 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)NC3CCCCCCC3)c2)c1C ZINC000002929090 194173246 /nfs/dbraw/zinc/17/32/46/194173246.db2.gz FXYGGHDRSCLFAB-UHFFFAOYSA-N 0 0 458.602 6.472 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2)c1C ZINC000002929389 194173265 /nfs/dbraw/zinc/17/32/65/194173265.db2.gz HHBAZIANKKJLIP-UHFFFAOYSA-N 0 0 472.972 6.844 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)c1C ZINC000002929385 194173304 /nfs/dbraw/zinc/17/33/04/194173304.db2.gz JJMJQLMAUSWTFP-UHFFFAOYSA-N 0 0 458.945 6.535 50 10 JKCARN COc1ccc(CN2C(=O)/C(=C/c3ccccc3OCc3ccc(Cl)cc3)SC2=S)cc1 ZINC000002938263 194174191 /nfs/dbraw/zinc/17/41/91/194174191.db2.gz DXWWYYCUBVOJJF-UCQKPKSFSA-N 0 0 482.026 6.329 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3ccc4nc(-c5ccco5)c(-c5ccco5)nc4c3)CC2)cc1 ZINC000002951150 194177636 /nfs/dbraw/zinc/17/76/36/194177636.db2.gz CQRZLGMTIRCHBQ-UHFFFAOYSA-N 0 0 480.524 5.121 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1 ZINC000002964953 194183972 /nfs/dbraw/zinc/18/39/72/194183972.db2.gz DTEVBOPINLPSEA-KGENOOAVSA-N 0 0 467.999 6.333 50 10 JKCARN COc1cccc(OCCOc2ccccc2/C=C2/SC(=S)N(c3ccccc3)C2=O)c1 ZINC000002967051 194184808 /nfs/dbraw/zinc/18/48/08/194184808.db2.gz CMVKVEQJWGOBQD-XQNSMLJCSA-N 0 0 463.580 5.559 50 10 JKCARN COc1cc(/C=C2/SC(=S)N([C@H](C)c3ccccc3)C2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000002969503 194187224 /nfs/dbraw/zinc/18/72/24/194187224.db2.gz 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CCOc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=N[C@@H](c3ccc(C(F)(F)F)cc3)N2)c1O ZINC000020764091 195220044 /nfs/dbraw/zinc/22/00/44/195220044.db2.gz VPVWWYFEBJMXJY-NBGIEHNGSA-N 0 0 484.474 5.761 50 10 JKCARN CCc1ccc(C2=N[C@@H](c3ccccc3F)N[C@H](c3cc(Br)ccc3O)C2)cc1 ZINC000020764522 195220154 /nfs/dbraw/zinc/22/01/54/195220154.db2.gz UMCBVNAZEATCGJ-LADGPHEKSA-N 0 0 453.355 6.079 50 10 JKCARN CCOc1ccc(C2=N[C@@H](c3ccc(C(F)(F)F)cc3)N[C@@H](c3cccc(OCC)c3O)C2)cc1 ZINC000020764385 195220216 /nfs/dbraw/zinc/22/02/16/195220216.db2.gz XXRZMFLQROHYLW-ZEQKJWHPSA-N 0 0 484.518 6.431 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(C)cc3)=N[C@H](c3ccc(Cl)cc3Cl)N2)c1O ZINC000020764688 195220225 /nfs/dbraw/zinc/22/02/25/195220225.db2.gz JCGIYGQERXXZQT-DHLKQENFSA-N 0 0 455.385 6.629 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3ccc(C(F)(F)F)cc3)N[C@@H](c3cccc(OCC)c3O)C2)cc1 ZINC000020764389 195220304 /nfs/dbraw/zinc/22/03/04/195220304.db2.gz XXRZMFLQROHYLW-BVAGGSTKSA-N 0 0 484.518 6.431 50 10 JKCARN Cc1ccc(C2=N[C@H](c3cc(Br)ccc3F)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000020765009 195220573 /nfs/dbraw/zinc/22/05/73/195220573.db2.gz OZDBOYXPZYYNHQ-GGAORHGYSA-N 0 0 473.773 6.478 50 10 JKCARN Oc1ccc(Cl)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2c(F)cccc2Cl)N1 ZINC000020765211 195220692 /nfs/dbraw/zinc/22/06/92/195220692.db2.gz KBGROKHFBBUDKM-MBSDFSHPSA-N 0 0 459.304 5.789 50 10 JKCARN Oc1ccc(Br)cc1[C@@H]1CC(c2ccc(Cl)cc2)=N[C@@H](c2c(F)cccc2Cl)N1 ZINC000020765141 195220727 /nfs/dbraw/zinc/22/07/27/195220727.db2.gz QUNZLDYJOMTILL-SIKLNZKXSA-N 0 0 494.191 6.823 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3c(F)cccc3Cl)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000020765138 195220748 /nfs/dbraw/zinc/22/07/48/195220748.db2.gz GBRPNFHCDTTXPY-URXFXBBRSA-N 0 0 459.348 6.459 50 10 JKCARN C[C@@H](CCc1ccccc1)NC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1 ZINC000020902525 195241642 /nfs/dbraw/zinc/24/16/42/195241642.db2.gz BXWWXJOUYCSNFG-DEOSSOPVSA-N 0 0 462.637 7.164 50 10 JKCARN O=C(NCCc1c[nH]c2ccccc12)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1 ZINC000020902519 195241697 /nfs/dbraw/zinc/24/16/97/195241697.db2.gz YUJDVAOTOBQTGA-UHFFFAOYSA-N 0 0 473.620 6.867 50 10 JKCARN CSc1cccc(NC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)c1 ZINC000020902505 195241763 /nfs/dbraw/zinc/24/17/63/195241763.db2.gz HFAMQBKFHNNCAP-UHFFFAOYSA-N 0 0 452.623 7.387 50 10 JKCARN CN(Cc1ccccc1)c1cc(N2CCC3(CC2)OCCO3)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000020857912 195232368 /nfs/dbraw/zinc/23/23/68/195232368.db2.gz DJGVPXJFJZYAIB-UHFFFAOYSA-N 0 0 481.552 5.019 50 10 JKCARN COc1ccc(N2CCN(c3nc4c(-c5cccc(C)c5)nnn4c4ccc(Cl)cc43)CC2)cc1 ZINC000020859755 195233010 /nfs/dbraw/zinc/23/30/10/195233010.db2.gz VIDUWUBRKHXSDG-UHFFFAOYSA-N 0 0 484.991 5.242 50 10 JKCARN COc1ccc(CN2c3sc4c(c3C(=O)N[C@@H]2c2ccc(N(C)C)cc2)CCCC4)cc1OC ZINC000021147853 195281928 /nfs/dbraw/zinc/28/19/28/195281928.db2.gz HYZKWPRMTLGVII-VWLOTQADSA-N 0 0 477.630 5.159 50 10 JKCARN O=c1nc(C(Cl)=Cc2ccc(N3CCOCC3)cc2)[nH]c2scc(-c3cccs3)c21 ZINC000021190994 195291146 /nfs/dbraw/zinc/29/11/46/195291146.db2.gz HQRZSKGRMOTBPO-ATVHPVEESA-N 0 0 455.992 5.287 50 10 JKCARN Cc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)cc1Cl ZINC000021891667 195326921 /nfs/dbraw/zinc/32/69/21/195326921.db2.gz BTORKRYWCZENTC-MHZLTWQESA-N 0 0 471.004 6.642 50 10 JKCARN Cc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000021891808 195326926 /nfs/dbraw/zinc/32/69/26/195326926.db2.gz GEXHBENRRQGRAX-MUUNZHRXSA-N 0 0 450.586 6.297 50 10 JKCARN CN(C)c1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccccc2C(F)(F)F)cc1 ZINC000021891797 195326974 /nfs/dbraw/zinc/32/69/74/195326974.db2.gz LZWQVMQTCCBJGI-SANMLTNESA-N 0 0 490.529 6.699 50 10 JKCARN COc1ccc(Cl)cc1NC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1ccc(N(C)C)cc1 ZINC000021891710 195326995 /nfs/dbraw/zinc/32/69/95/195326995.db2.gz AOZOWPJNFILWPS-HHHXNRCGSA-N 0 0 487.003 6.342 50 10 JKCARN Cc1ccc(Cl)cc1NC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1ccc(N(C)C)cc1 ZINC000021891738 195327005 /nfs/dbraw/zinc/32/70/05/195327005.db2.gz IRSRKQSFHGRBEV-MHZLTWQESA-N 0 0 471.004 6.642 50 10 JKCARN COc1cccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccc(N(C)C)cc2)c1 ZINC000021891627 195327023 /nfs/dbraw/zinc/32/70/23/195327023.db2.gz HZSUWENRWZBJRN-HHHXNRCGSA-N 0 0 452.558 5.689 50 10 JKCARN CN(C)c1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cccc3c2CCCC3)cc1 ZINC000021891812 195327052 /nfs/dbraw/zinc/32/70/52/195327052.db2.gz HAWQHQGJPJBQPY-PMERELPUSA-N 0 0 476.624 6.559 50 10 JKCARN CCc1ccccc1NC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1ccc(N(C)C)cc1 ZINC000021891789 195327055 /nfs/dbraw/zinc/32/70/55/195327055.db2.gz VANHIKXZMHRDBI-NDEPHWFRSA-N 0 0 450.586 6.243 50 10 JKCARN CN(C)c1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cccc3c2CCCC3)cc1 ZINC000021891816 195327068 /nfs/dbraw/zinc/32/70/68/195327068.db2.gz HAWQHQGJPJBQPY-SSEXGKCCSA-N 0 0 476.624 6.559 50 10 JKCARN COc1cccc(CNC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccc(N(C)C)cc2)c1 ZINC000021891931 195327210 /nfs/dbraw/zinc/32/72/10/195327210.db2.gz ZTTYOMNTQWSZEH-MUUNZHRXSA-N 0 0 466.585 5.367 50 10 JKCARN CN(C)c1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)NCc2ccc(F)cc2)cc1 ZINC000021891951 195327286 /nfs/dbraw/zinc/32/72/86/195327286.db2.gz MBVLSDFPEHSBGD-MHZLTWQESA-N 0 0 454.549 5.497 50 10 JKCARN CSc1cccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)c1 ZINC000021891959 195327301 /nfs/dbraw/zinc/32/73/01/195327301.db2.gz WETNECCERGRYBS-MHZLTWQESA-N 0 0 468.626 6.402 50 10 JKCARN Cc1ccc(CNC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000021891909 195327324 /nfs/dbraw/zinc/32/73/24/195327324.db2.gz GCIYUSKWVSYPGM-MUUNZHRXSA-N 0 0 450.586 5.667 50 10 JKCARN COc1ccc(N2CCN([C@H](c3nnc(-c4ccc(Cl)cc4)o3)c3ccccc3)CC2)cc1 ZINC000021916573 195332431 /nfs/dbraw/zinc/33/24/31/195332431.db2.gz XYGUNJSCXQHJDL-DEOSSOPVSA-N 0 0 460.965 5.310 50 10 JKCARN Cc1nc(-c2ccc(C)cc2)c(CC(=O)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)s1 ZINC000058113523 195365105 /nfs/dbraw/zinc/36/51/05/195365105.db2.gz XZRIEXUTDFCPNN-XMMPIXPASA-N 0 0 463.647 5.243 50 10 JKCARN Cc1nc(-c2ccc(C)cc2)c(CC(=O)N(Cc2ccc(N(C)C)cc2)C[C@@H]2CCCO2)s1 ZINC000058113515 195365206 /nfs/dbraw/zinc/36/52/06/195365206.db2.gz XZRIEXUTDFCPNN-DEOSSOPVSA-N 0 0 463.647 5.243 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(OC)cc3)=N[C@@H](c3ccc(C(F)(F)F)cc3)N2)c1O ZINC000058137424 195366347 /nfs/dbraw/zinc/36/63/47/195366347.db2.gz RROQFEPTFCCTHR-RCZVLFRGSA-N 0 0 470.491 6.041 50 10 JKCARN CCC(=O)N1N=C(c2c(=O)[nH]c3ccc(C)cc3c2-c2ccccc2)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000058268740 195375906 /nfs/dbraw/zinc/37/59/06/195375906.db2.gz VNLYDSHDZQRNIU-AREMUKBSSA-N 0 0 478.596 5.657 50 10 JKCARN COc1cc([C@@H]2Nc3cc(Cl)cc(Cl)c3[C@@H]3C=CC[C@@H]32)cc(Br)c1OC ZINC000059267177 195396389 /nfs/dbraw/zinc/39/63/89/195396389.db2.gz XYHKYEBAJQBIPV-NQCMUKECSA-N 0 0 455.179 6.600 50 10 JKCARN Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)C(C)C)[C@H](c4ccc(N(C)C)cc4)C3)c(-c3ccccc3)c2c1 ZINC000062620591 195427137 /nfs/dbraw/zinc/42/71/37/195427137.db2.gz JCSLWTBVFHWMFM-MHZLTWQESA-N 0 0 492.623 5.903 50 10 JKCARN COc1cccc2c1O[C@@H](c1cc(Br)cs1)N1N=C(c3cc(C)ccc3O)C[C@H]21 ZINC000103563590 130644745 /nfs/dbraw/zinc/64/47/45/130644745.db2.gz OGMDOWZCJQBPJU-VGSWGCGISA-N 0 0 471.376 5.776 50 10 JKCARN CCN(CC)c1ccc(CN(C(=O)CC(C)C)C(C)C)c(OS(=O)(=O)c2ccc(OC)cc2)c1 ZINC000037423661 517641134 /nfs/dbraw/zinc/64/11/34/517641134.db2.gz QBRSMUHEJSJTBD-UHFFFAOYSA-N 0 0 490.666 5.092 50 10 JKCARN CC(=O)[C@@H]1[C@@H](c2ccc(C)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(F)ccc3N21 ZINC000002451911 518209365 /nfs/dbraw/zinc/20/93/65/518209365.db2.gz XPDSVOATPDVUNT-TWJOJJKGSA-N 0 0 451.497 5.157 50 10 JKCARN Brc1ccc([C@@H]2Nc3c(I)cccc3[C@H]3C=CC[C@H]32)cc1 ZINC000027521425 518216038 /nfs/dbraw/zinc/21/60/38/518216038.db2.gz BHJVZRIOVLCNBH-VBQJREDUSA-N 0 0 452.133 5.880 50 10 JKCARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000033665929 518594681 /nfs/dbraw/zinc/59/46/81/518594681.db2.gz SOUDAMGPZWSNBN-SGNDLWITSA-N 0 0 485.967 5.982 50 10 JKCARN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCC(=O)N2CCC(Cc3ccccc3)CC2)C1=O ZINC000009030156 519347996 /nfs/dbraw/zinc/34/79/96/519347996.db2.gz UPOQDVNCEPGJNP-LDLBDYBKSA-N 0 0 490.694 5.706 50 10 JKCARN CC(C)C(=O)N[C@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl ZINC000016790879 519514743 /nfs/dbraw/zinc/51/47/43/519514743.db2.gz FDPCBXYTYJWREV-LDJRNAMNSA-N 0 0 472.829 5.857 50 10 JKCARN CC(=O)N1N=C(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000008774947 519638300 /nfs/dbraw/zinc/63/83/00/519638300.db2.gz IMHNNYAXGXMKKC-RUZDIDTESA-N 0 0 484.987 5.612 50 10 JKCARN CC(=O)NC1=NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)S1 ZINC000012463434 519642843 /nfs/dbraw/zinc/64/28/43/519642843.db2.gz FQFZWGMEUQGCDR-LZYBPNLTSA-N 0 0 455.750 5.332 50 10 JKCARN CC(C)N(c1ccccc1)c1ccc(NC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)cc1 ZINC000012312023 519664375 /nfs/dbraw/zinc/66/43/75/519664375.db2.gz STPPSKNPEVWDAE-UHFFFAOYSA-N 0 0 494.978 6.914 50 10 JKCARN CC(C)N1C(=O)/C(=C/c2c(Oc3ccc(C(C)(C)C)cc3)nc3ccccn3c2=O)SC1=S ZINC000002200382 519665164 /nfs/dbraw/zinc/66/51/64/519665164.db2.gz ZUDGUMPDNHDRJI-RGEXLXHISA-N 0 0 479.627 5.394 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCSc4ccc(C)cc4)c(OC)c3)C2=N)S1 ZINC000008836803 519849510 /nfs/dbraw/zinc/84/95/10/519849510.db2.gz KJBZYRJYKXOCSF-OQYABBNDSA-N 0 0 480.615 5.204 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3cccc(OCCOc4cc(C)ccc4C(C)C)c3)C2=N)S1 ZINC000008920801 519849577 /nfs/dbraw/zinc/84/95/77/519849577.db2.gz LFSVUUQGOAQRGN-QGNOBFDASA-N 0 0 476.602 5.605 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3cn(CCOc4ccccc4C)c4ccccc34)C2=N)S1 ZINC000033148384 519849629 /nfs/dbraw/zinc/84/96/29/519849629.db2.gz PLBQMRVLLWOBBB-RSPUHVBCSA-N 0 0 457.559 5.058 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3cn(CCOc4cc(C)ccc4C(C)C)c4ccccc34)C2=N)S1 ZINC000033148379 519849642 /nfs/dbraw/zinc/84/96/42/519849642.db2.gz OHEJPBMYXVKDML-CSEHATQYSA-N 0 0 499.640 6.181 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3cn(CCOc4ccc([C@@H](C)CC)cc4)c4ccccc34)C2=N)S1 ZINC000033148381 519849646 /nfs/dbraw/zinc/84/96/46/519849646.db2.gz HBNCZHPKTFLXQS-OQHOMIKGSA-N 0 0 499.640 6.263 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3cc(Cl)c(OCc4ccccc4)c(OCC)c3)C2=N)S1 ZINC000008453060 519894452 /nfs/dbraw/zinc/89/44/52/519894452.db2.gz FHXXFDKBQHTOQR-KRKDOYDSSA-N 0 0 482.993 5.737 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3c(C)n(Cc4ccccc4F)c4ccccc34)C2=N)S1 ZINC000033417791 519894633 /nfs/dbraw/zinc/89/46/33/519894633.db2.gz VQGUVZIDCMVJJU-XGCFFSCVSA-N 0 0 459.550 5.556 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3cn(CCOc4ccc(C)c(C)c4)c4ccccc34)C2=N)S1 ZINC000033143541 519895337 /nfs/dbraw/zinc/89/53/37/519895337.db2.gz CCEGIFPBMCJYON-XVCGDLFISA-N 0 0 485.613 5.756 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4ccc(F)cc4)c(OCC)c3)C2=N)S1 ZINC000013942625 519917516 /nfs/dbraw/zinc/91/75/16/519917516.db2.gz QDMXKTJFKWDJAU-XGCFFSCVSA-N 0 0 480.565 5.613 50 10 JKCARN 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COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3[C@H]3C=CC[C@H]32)c1OC ZINC000016425997 524131541 /nfs/dbraw/zinc/13/15/41/524131541.db2.gz FGZDGHZXRFEERU-FYQCMVGJSA-N 0 0 490.625 5.948 50 10 JKCARN Cc1ccc(C)c(OCCOc2cccc(/C=C3/C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2)c1 ZINC000027549600 524180431 /nfs/dbraw/zinc/18/04/31/524180431.db2.gz USNVXZQIGBLYSK-QGNOBFDASA-N 0 0 476.602 5.427 50 10 JKCARN Cc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c(C)n1-c1ccccc1 ZINC000013526558 524196308 /nfs/dbraw/zinc/19/63/08/524196308.db2.gz LWURFRZTUJYRMF-LJQANCHMSA-N 0 0 492.531 5.054 50 10 JKCARN Cc1ccc(C)n1-c1ccc(C(=O)C[C@@]2(O)c3ccccc3N(Cc3ccccc3)C2=O)cc1 ZINC000004124724 524217360 /nfs/dbraw/zinc/21/73/60/524217360.db2.gz GCDYEUJHEFPGOY-GDLZYMKVSA-N 0 0 450.538 5.102 50 10 JKCARN Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2Cl)cc1 ZINC000033084444 524219422 /nfs/dbraw/zinc/21/94/22/524219422.db2.gz ZEZSYXAIRVYROD-UHFFFAOYSA-N 0 0 457.986 7.277 50 10 JKCARN Cc1cccc(C(=O)Oc2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)cc2)c1 ZINC000026965582 524225315 /nfs/dbraw/zinc/22/53/15/524225315.db2.gz ILWOOFCCLJKJGX-QJOMJCCJSA-N 0 0 459.592 5.658 50 10 JKCARN Cc1ccc(C2(c3ccc(C)cc3)O[C@H](c3ccc(N(C)C)c([N+](=O)[O-])c3)Nc3ccccc32)cc1 ZINC000012447653 524229321 /nfs/dbraw/zinc/22/93/21/524229321.db2.gz GRXFOBRWPNBELO-GDLZYMKVSA-N 0 0 479.580 6.710 50 10 JKCARN Cc1ccc(C2=NN3C(=NC(=O)/C(=C\c4ccc(Sc5ccc(Cl)cc5)o4)C3=N)S2)cc1 ZINC000008493186 524234764 /nfs/dbraw/zinc/23/47/64/524234764.db2.gz QSIOEZVKQRSHTL-QDLOHUEYSA-N 0 0 478.986 6.060 50 10 JKCARN COc1ccc(Cl)cc1NC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000022419030 524236527 /nfs/dbraw/zinc/23/65/27/524236527.db2.gz OYQAFKGZPPJJFY-DEOSSOPVSA-N 0 0 464.997 5.340 50 10 JKCARN Cc1cccc(C)c1OCCOc1ccc(Cl)cc1/C=C1\SC(=S)N(c2ccccc2)C1=O ZINC000013892979 524316855 /nfs/dbraw/zinc/31/68/55/524316855.db2.gz PJBYNMAPHNVYMV-KQWNVCNZSA-N 0 0 496.053 6.820 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)SC2=S)cc1 ZINC000016283248 524383582 /nfs/dbraw/zinc/38/35/82/524383582.db2.gz LFGIKAAQEKWJGI-NDENLUEZSA-N 0 0 452.513 5.578 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3cc(-c4cc(C)ccc4C)nc4c(C)cccc34)CC2)cc1 ZINC000020357328 524417473 /nfs/dbraw/zinc/41/74/73/524417473.db2.gz GOZQLXCFBFWIHH-UHFFFAOYSA-N 0 0 465.597 5.798 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3cc(-c4ccc(C)c(C)c4)nc4c(C)cccc34)CC2)cc1 ZINC000020418357 524418944 /nfs/dbraw/zinc/41/89/44/524418944.db2.gz XDGFLJBCZDTYDW-UHFFFAOYSA-N 0 0 465.597 5.798 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3ccc4c(c3)N(Cc3ccc(C)cc3)CCS4)CC2)cc1 ZINC000009962651 524419048 /nfs/dbraw/zinc/41/90/48/524419048.db2.gz IDFKWPMZMNIZQI-UHFFFAOYSA-N 0 0 473.642 5.078 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3cc(C)nc4c(-c5ccc(C)cc5)cccc34)CC2)cc1 ZINC000033036930 524419102 /nfs/dbraw/zinc/41/91/02/524419102.db2.gz LAUOWWXOSHCLGA-UHFFFAOYSA-N 0 0 451.570 5.490 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3ccc4c(c3)sc3nc(-c5ccccc5)cn43)CC2)cc1 ZINC000020490366 524420692 /nfs/dbraw/zinc/42/06/92/524420692.db2.gz YKPXXQVLYITRQA-UHFFFAOYSA-N 0 0 468.582 5.187 50 10 JKCARN COc1ccc(N2CC[NH+](Cc3c([O-])ccc4cc(-c5nc6ccccc6s5)c(=O)oc43)CC2)cc1 ZINC000041585793 524427115 /nfs/dbraw/zinc/42/71/15/524427115.db2.gz SYSLMNHFAXPWDA-UHFFFAOYSA-N 0 0 499.592 5.106 50 10 JKCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)N[C@H](C)CCc5ccccc5)cc43)CC2)cc1 ZINC000065002051 524437994 /nfs/dbraw/zinc/43/79/94/524437994.db2.gz QWYJPDRYHPOGKC-HSZRJFAPSA-N 0 0 494.639 5.321 50 10 JKCARN COc1ccc(N2CCN3c4cc(Cl)ccc4C[C@@]4(C(=O)N(c5ccccc5)N=C4C)[C@H]3C2)cc1 ZINC000036056318 524438216 /nfs/dbraw/zinc/43/82/16/524438216.db2.gz HPOGXLKBIXABFL-IAPPQJPRSA-N 0 0 487.003 5.009 50 10 biogenic JKCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5ccc(C(C)C)cc5)cc43)CC2)cc1 ZINC000065002021 524438718 /nfs/dbraw/zinc/43/87/18/524438718.db2.gz XAJDUWJGOUTJSX-UHFFFAOYSA-N 0 0 480.612 5.946 50 10 JKCARN Cc1cc(C)cc(OCCOc2ccc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)cc2)c1 ZINC000013786001 524451458 /nfs/dbraw/zinc/45/14/58/524451458.db2.gz LQZXOUZNVPRNSI-WPRPLIHDSA-N 0 0 495.604 6.066 50 10 JKCARN COc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C=C1c1ccccc1 ZINC000027519409 524533047 /nfs/dbraw/zinc/53/30/47/524533047.db2.gz QZSOOSOEOUUHAE-HMMYKYKNSA-N 0 0 488.370 7.733 50 10 JKCARN Cc1ccc(CNC(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc([N+](=O)[O-])cc2)N3)cc1C ZINC000036056670 524559893 /nfs/dbraw/zinc/55/98/93/524559893.db2.gz DHHKXFZQQNWVNJ-DXBVXKBHSA-N 0 0 453.542 5.968 50 10 JKCARN COc1ccc(NC(=O)c2ccc3c(c2Sc2ccc(C)cc2)C(=O)c2ccccc2C3=O)cc1 ZINC000012461904 524638700 /nfs/dbraw/zinc/63/87/00/524638700.db2.gz GZTFJGGQXLJZKC-UHFFFAOYSA-N 0 0 479.557 6.183 50 10 JKCARN COc1ccccc1OCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)cc1 ZINC000016193418 524672093 /nfs/dbraw/zinc/67/20/93/524672093.db2.gz UJTHVYBKEVSYHZ-BWAHOGKJSA-N 0 0 491.634 6.257 50 10 JKCARN COc1ccccc1OCCn1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000016267804 524679868 /nfs/dbraw/zinc/67/98/68/524679868.db2.gz YOBJOWFQMLHSOQ-IWIPYMOSSA-N 0 0 490.606 5.723 50 10 JKCARN COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@H](c2ccc(F)cc2)N3)cc1 ZINC000006057149 524695247 /nfs/dbraw/zinc/69/52/47/524695247.db2.gz UFYLZPWFVCSJOQ-RQTOMXEWSA-N 0 0 450.535 5.462 50 10 JKCARN COc1ccc(Nc2cc3c(nnn3-c3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000012312035 524712445 /nfs/dbraw/zinc/71/24/45/524712445.db2.gz HJPUDZHOEKGRQN-UHFFFAOYSA-N 0 0 460.493 5.257 50 10 JKCARN Cc1cccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)cc2Cl)c1 ZINC000016214223 524749908 /nfs/dbraw/zinc/74/99/08/524749908.db2.gz XBRXUVQUBPCTMT-JZSRTLTASA-N 0 0 482.993 5.381 50 10 JKCARN Cc1cccc(OCCOc2cccc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)c2)c1 ZINC000013798796 524752049 /nfs/dbraw/zinc/75/20/49/524752049.db2.gz UYOWEGPTIGDVLE-SUJAKXCHSA-N 0 0 481.577 5.757 50 10 JKCARN C[C@@H](COc1ccccc1)COc1ccccc1/C=C1\SC(=S)N(Cc2ccccc2)C1=O ZINC000012285227 524826875 /nfs/dbraw/zinc/82/68/75/524826875.db2.gz RZMYFFZCWYZWHH-HBAFHOPNSA-N 0 0 475.635 6.182 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C\c3ccc(Br)cc3)C(=O)N(c3ccccc3)C2=S)cc1 ZINC000016292737 524917549 /nfs/dbraw/zinc/91/75/49/524917549.db2.gz IRJGRFYBSHLIPW-QNGOZBTKSA-N 0 0 477.383 5.506 50 10 JKCARN C[C@@H]1CN(C2=NC(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)S2)C[C@H](C)O1 ZINC000033470499 524918614 /nfs/dbraw/zinc/91/86/14/524918614.db2.gz SMFDACZXJAVNJF-IKJQNQTJSA-N 0 0 484.581 5.365 50 10 JKCARN COc1ccc(OCCOc2ccccc2Cl)c(/C=C2\SC(=S)N(c3ccccc3)C2=O)c1 ZINC000016212938 524963024 /nfs/dbraw/zinc/96/30/24/524963024.db2.gz QYWVWVLRLOVZPR-KQWNVCNZSA-N 0 0 498.025 6.212 50 10 JKCARN Cc1ccccc1/N=N/c1ccc(N[C@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)c(C)c1 ZINC000025560751 525042147 /nfs/dbraw/zinc/04/21/47/525042147.db2.gz IDXPWXHTRHPSMT-SQXAAPRXSA-N 0 0 481.836 7.319 50 10 JKCARN COc1ccc(S(=O)(=O)Oc2ccccc2/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)cc1 ZINC000016192895 525091846 /nfs/dbraw/zinc/09/18/46/525091846.db2.gz GWJGCTODNLBFSW-JCMHNJIXSA-N 0 0 497.619 5.177 50 10 JKCARN Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@@H](c2ccc(Cl)c(Cl)c2)N3)c(C)c1 ZINC000043765348 525303873 /nfs/dbraw/zinc/30/38/73/525303873.db2.gz SMXTYYBUVJOOSG-BVFVYWQFSA-N 0 0 499.463 7.238 50 10 JKCARN Cc1ccccc1OCCn1cc(/C=C2\c3ccccc3N(c3ccccc3)C2=O)c2ccccc21 ZINC000020059453 525304352 /nfs/dbraw/zinc/30/43/52/525304352.db2.gz GNAJJXRIGBJESF-SGWCAAJKSA-N 0 0 470.572 7.248 50 10 JKCARN Cc1cc(OC(C)C)ccc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N(C(C)C)C1=O ZINC000002328789 525353561 /nfs/dbraw/zinc/35/35/61/525353561.db2.gz BVJTWCBRFUEYOW-UCQKPKSFSA-N 0 0 477.655 6.245 50 10 JKCARN Cc1ccc(OCCCn2cccc2/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc1 ZINC000030828573 525415389 /nfs/dbraw/zinc/41/53/89/525415389.db2.gz GXBKPVWJADKGSZ-WLKIOIGBSA-N 0 0 468.582 5.570 50 10 JKCARN Cc1ccc(OCCOc2ccc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)cc2)cc1 ZINC000013809743 525424525 /nfs/dbraw/zinc/42/45/25/525424525.db2.gz BFYGGSNETLKHAY-SUJAKXCHSA-N 0 0 481.577 5.757 50 10 JKCARN Cc1ccc(OCCOc2cccc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)c2)cc1C ZINC000013799012 525425045 /nfs/dbraw/zinc/42/50/45/525425045.db2.gz NAMVIWBWGQMAMT-WPRPLIHDSA-N 0 0 495.604 6.066 50 10 JKCARN Cc1ccc(OCCOc2ccc(/C=C3\SC(=S)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2)cc1 ZINC000033399425 525425331 /nfs/dbraw/zinc/42/53/31/525425331.db2.gz OIJAKBJHWDVIGK-HAHDFKILSA-N 0 0 492.578 5.767 50 10 JKCARN Cc1ccc(OCCn2cccc2/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c(C)c1 ZINC000033157371 525427253 /nfs/dbraw/zinc/42/72/53/525427253.db2.gz WZTFBCKUKHZEDJ-KOKPDDJTSA-N 0 0 468.582 5.488 50 10 JKCARN Cc1ccc(OCCn2cc(/C=C3/C(=N)N4N=C(CC(C)C)SC4=NC3=O)c3ccccc32)cc1 ZINC000027549642 525427627 /nfs/dbraw/zinc/42/76/27/525427627.db2.gz QPRLISDOHLEGEQ-XVCGDLFISA-N 0 0 485.613 5.694 50 10 JKCARN COc1ccc([C@H]2[C@H](C(C)=O)N3c4cc(C)ccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1OC ZINC000008918165 525435880 /nfs/dbraw/zinc/43/58/80/525435880.db2.gz LIEWCSKBSYSDPL-PKTNWEFCSA-N 0 0 493.559 5.035 50 10 biogenic JKCARN COc1ccc([C@H]2[C@H](C(C)=O)N3c4cc(C)ccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC ZINC000008918164 525436740 /nfs/dbraw/zinc/43/67/40/525436740.db2.gz LIEWCSKBSYSDPL-KCHLEUMXSA-N 0 0 493.559 5.035 50 10 biogenic JKCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(Oc3ccc(Cl)c(C)c3)nc12 ZINC000002414715 525455599 /nfs/dbraw/zinc/45/55/99/525455599.db2.gz PMZHJKQNMKYPRY-WQRHYEAKSA-N 0 0 486.018 5.367 50 10 JKCARN COc1ccc2c(c1)S[C@H](c1cccc(C(F)(F)F)c1)CCN2Cc1cccc(OC)c1OC ZINC000012217744 525568797 /nfs/dbraw/zinc/56/87/97/525568797.db2.gz KANMJBUBUWXGDH-QHCPKHFHSA-N 0 0 489.559 6.975 50 10 JKCARN COc1ccc2c(c1)S[C@@H](c1ccc(F)cc1F)CCN2Cc1ccc(OCCO)cc1 ZINC000012243489 525569209 /nfs/dbraw/zinc/56/92/09/525569209.db2.gz DNDAZFXHVPXZDY-XMMPIXPASA-N 0 0 457.542 5.588 50 10 JKCARN Cc1cc2c(N)c(C(=O)OCC(=O)c3ccc(Br)cc3)sc2nc1-c1ccccc1 ZINC000013575476 525587904 /nfs/dbraw/zinc/58/79/04/525587904.db2.gz PXCONGUSBYYXPV-UHFFFAOYSA-N 0 0 481.371 5.656 50 10 JKCARN Cc1ccc(Sc2c(C(=O)Nc3cccc(F)c3)ccc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000012461908 525668709 /nfs/dbraw/zinc/66/87/09/525668709.db2.gz QPDGMYBZGUGSLT-UHFFFAOYSA-N 0 0 467.521 6.313 50 10 JKCARN COc1cccc(-c2cc3c(n2-c2ccc(C(=O)NCCc4ccco4)cc2)CCCCC3)c1 ZINC000033114822 525711479 /nfs/dbraw/zinc/71/14/79/525711479.db2.gz DXQRBPNJHGPYRS-UHFFFAOYSA-N 0 0 454.570 5.987 50 10 JKCARN Cc1ccc(-c2cc(C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)c3ccccc3n2)o1 ZINC000008431878 525729151 /nfs/dbraw/zinc/72/91/51/525729151.db2.gz IPXBCLBYDRIRSK-UHFFFAOYSA-N 0 0 458.473 5.831 50 10 JKCARN COc1cccc(-n2c(CN(C)Cc3ccccc3O)nnc2SCc2cccc(Cl)c2)c1 ZINC000014992513 525747509 /nfs/dbraw/zinc/74/75/09/525747509.db2.gz MBTZERZPMLEBAC-UHFFFAOYSA-N 0 0 481.021 5.559 50 10 JKCARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc1 ZINC000033340196 525839584 /nfs/dbraw/zinc/83/95/84/525839584.db2.gz VKRZGUFHCGYZMW-HYARGMPZSA-N 0 0 457.580 5.842 50 10 JKCARN COc1cccc(C(=O)Oc2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)cc2OC)c1 ZINC000016247089 525839876 /nfs/dbraw/zinc/83/98/76/525839876.db2.gz ZMAYIIFKEWQHPH-UCQKPKSFSA-N 0 0 491.590 5.324 50 10 JKCARN Cc1c2ccc(Br)cc2oc1C(=O)N(Cc1ccco1)Cc1ccc(N(C)C)cc1 ZINC000008612169 525963492 /nfs/dbraw/zinc/96/34/92/525963492.db2.gz IJVBUGREXJQSCK-UHFFFAOYSA-N 0 0 467.363 6.005 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1ccc(C)c(Cl)c1 ZINC000034379022 526082320 /nfs/dbraw/zinc/08/23/20/526082320.db2.gz ZKHOCVHXXFTNNU-XCHKLHEQSA-N 0 0 465.888 5.237 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1cc(Cl)ccc1Cl ZINC000033530043 526082487 /nfs/dbraw/zinc/08/24/87/526082487.db2.gz GPXQMWUABORVEK-DHTWHNCJSA-N 0 0 486.306 5.582 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)c(C)n1-c1ccc(C)cc1C ZINC000033584164 526082954 /nfs/dbraw/zinc/08/29/54/526082954.db2.gz 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GNTJVNGYITUIFJ-UHFFFAOYSA-N 0 0 472.994 5.780 50 10 JKCARN COc1ccc(OC)c(NC(=O)c2c(NCc3ccc(OC)c(OC)c3)sc3c2CC[C@H](C)C3)c1 ZINC000000920913 553853602 /nfs/dbraw/zinc/85/36/02/553853602.db2.gz GJQSJZUMUZGGAC-INIZCTEOSA-N 0 0 496.629 5.772 50 10 JKCARN COC(=O)c1c(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)sc2c1CC[C@H](C)C2 ZINC000000938459 553875230 /nfs/dbraw/zinc/87/52/30/553875230.db2.gz ORKDUELRXVEHDV-QFYYESIMSA-N 0 0 498.548 5.120 50 10 JKCARN O=S(=O)(Nc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12)c1ccc(F)cc1 ZINC000000940623 553876379 /nfs/dbraw/zinc/87/63/79/553876379.db2.gz HYCYPBNLEBQUOV-UHFFFAOYSA-N 0 0 482.583 6.246 50 10 JKCARN Cc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000000981486 553891287 /nfs/dbraw/zinc/89/12/87/553891287.db2.gz AJSMDTDFLTXPAY-CIAFOILYSA-N 0 0 478.530 5.634 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OCc1ccccc1F ZINC000001112455 553909707 /nfs/dbraw/zinc/90/97/07/553909707.db2.gz YWUQLNXYKPMULI-XKZIYDEJSA-N 0 0 469.559 5.798 50 10 JKCARN COc1ccc(CN2C(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)SC2=S)cc1 ZINC000001167122 553920463 /nfs/dbraw/zinc/92/04/63/553920463.db2.gz CBAWULYTDRLNRL-NDENLUEZSA-N 0 0 452.513 5.265 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)ccc1OC(=O)c1cccs1 ZINC000001175870 553926363 /nfs/dbraw/zinc/92/63/63/553926363.db2.gz QCYKBKRUYZCXAQ-YBFXNURJSA-N 0 0 471.556 5.521 50 10 JKCARN CCOc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nnc2-c2cccc(C)c2)cc1 ZINC000001263497 553938102 /nfs/dbraw/zinc/93/81/02/553938102.db2.gz XNZLTMRVGYHIPD-UHFFFAOYSA-N 0 0 461.543 5.028 50 10 JKCARN CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000001462144 553975677 /nfs/dbraw/zinc/97/56/77/553975677.db2.gz MLGXJKLOGLOIBR-UYRXBGFRSA-N 0 0 450.545 5.059 50 10 JKCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc4ccccc4c3)C2=O)cc1 ZINC000001773364 553987210 /nfs/dbraw/zinc/98/72/10/553987210.db2.gz GCAUCAJRGKLNDR-KQWNVCNZSA-N 0 0 460.624 6.022 50 10 JKCARN Cc1cc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCCCCC4)c3oc2C(F)(F)F)ccc1Cl ZINC000001791600 553990530 /nfs/dbraw/zinc/99/05/30/553990530.db2.gz PGNZHFQBPOWFMJ-UHFFFAOYSA-N 0 0 481.898 6.648 50 10 JKCARN Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nc4ccccc4s3)C2=O)cc1 ZINC000001835820 553993606 /nfs/dbraw/zinc/99/36/06/553993606.db2.gz FYTLFGWFUPLAEX-AQTBWJFISA-N 0 0 453.614 5.225 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccc(Cl)cc1Cl ZINC000001840458 553994903 /nfs/dbraw/zinc/99/49/03/553994903.db2.gz ZVEBQZGNGGOEHH-DURWOYGOSA-N 0 0 477.438 6.170 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccc(Br)cc1 ZINC000001841843 553995091 /nfs/dbraw/zinc/99/50/91/553995091.db2.gz MWNZAIHDGQGOPI-DURWOYGOSA-N 0 0 487.444 5.625 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cccc(C(F)(F)F)c1 ZINC000001854773 553996695 /nfs/dbraw/zinc/99/66/95/553996695.db2.gz MLWZMAGYAMVCLA-LWZSUBOQSA-N 0 0 476.545 5.882 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCOC)C2=O)c(C)c1 ZINC000001857578 553997003 /nfs/dbraw/zinc/99/70/03/553997003.db2.gz SJYFAZYLDIKSNE-KQWNVCNZSA-N 0 0 493.654 5.484 50 10 JKCARN Cc1cc(Oc2c(=O)c3ccc([O-])c(C[N@H+]4CCCC[C@H]4C)c3oc2C(F)(F)F)cc(C)c1Cl ZINC000001916160 554003795 /nfs/dbraw/zinc/00/37/95/554003795.db2.gz ZSSIOWGFBMMBMA-OAHLLOKOSA-N 0 0 495.925 6.954 50 10 JKCARN CCCC[N@H+](C)Cc1c([O-])ccc2c(=O)c(Oc3cc(C)c(Cl)c(C)c3)c(C(F)(F)F)oc21 ZINC000001916170 554003886 /nfs/dbraw/zinc/00/38/86/554003886.db2.gz NOOFGEOGYIGZIF-UHFFFAOYSA-N 0 0 483.914 6.812 50 10 JKCARN Cc1cc(/C=C/c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(I)c(C)c1 ZINC000002056187 554013821 /nfs/dbraw/zinc/01/38/21/554013821.db2.gz BMJMQNOZKXUMIX-BQYQJAHWSA-N 0 0 458.299 6.086 50 10 JKCARN Cc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C=C2c2ccccc2)c1 ZINC000002059075 554015950 /nfs/dbraw/zinc/01/59/50/554015950.db2.gz UDJAGTJPKMKCMP-QNGOZBTKSA-N 0 0 472.371 8.033 50 10 JKCARN CCC(=O)N[C@@H](c1ccc(N(C)C)cc1)c1c(OC(=O)COc2ccccc2)ccc2ccccc21 ZINC000002063570 554019004 /nfs/dbraw/zinc/01/90/04/554019004.db2.gz HCVHKZNVBXUKHQ-PMERELPUSA-N 0 0 482.580 5.506 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC(=S)N1CCc1ccccc1 ZINC000002069440 554021590 /nfs/dbraw/zinc/02/15/90/554021590.db2.gz PMJBNXQEVMGXEX-ZHZULCJRSA-N 0 0 470.413 6.153 50 10 JKCARN CCOC(=O)c1ccc(-c2ccc(/C=C3\C=C(c4ccccc4)N(c4cccc(C)c4)C3=O)o2)cc1 ZINC000002071052 554022143 /nfs/dbraw/zinc/02/21/43/554022143.db2.gz ZRWBMMHNHCKNQD-NCELDCMTSA-N 0 0 475.544 6.903 50 10 JKCARN CCN(CC)c1ccc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1 ZINC000002086915 554032294 /nfs/dbraw/zinc/03/22/94/554032294.db2.gz GGXLXWMVJWOMBF-IBGZPJMESA-N 0 0 472.412 5.372 50 10 JKCARN Cc1cccc(N[C@@H](c2ccc(OCc3ccccc3)cc2)c2ccc3ccc(C)nc3c2O)n1 ZINC000002094677 554038708 /nfs/dbraw/zinc/03/87/08/554038708.db2.gz GSZIEKUUOZPTTD-NDEPHWFRSA-N 0 0 461.565 6.733 50 10 JKCARN CCCCCSc1nnc2c(n1)O[C@@H](c1ccc(N(CC)CC)cc1)N(C(C)=O)c1ccccc1-2 ZINC000002094872 554039294 /nfs/dbraw/zinc/03/92/94/554039294.db2.gz PJAPNCZILZZVMB-SANMLTNESA-N 0 0 491.661 6.111 50 10 JKCARN CCCCCSc1nnc2c(n1)O[C@H](c1ccc(N(CC)CC)cc1)N(C(C)=O)c1ccccc1-2 ZINC000002094870 554039308 /nfs/dbraw/zinc/03/93/08/554039308.db2.gz PJAPNCZILZZVMB-AREMUKBSSA-N 0 0 491.661 6.111 50 10 JKCARN CCCCCSc1nnc2c(n1)O[C@@H](c1ccc(N(C)C)cc1)N(C(C)=O)c1ccccc1-2 ZINC000002094869 554039343 /nfs/dbraw/zinc/03/93/43/554039343.db2.gz HUXGUMWZYNQTEO-DEOSSOPVSA-N 0 0 463.607 5.331 50 10 JKCARN CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 ZINC000002102359 554043260 /nfs/dbraw/zinc/04/32/60/554043260.db2.gz JUVWKLNEQWVVNU-JAXRZERZSA-N 0 0 492.660 5.458 50 10 biogenic,in-vitro JKCARN Cc1oc2c(ccc([O-])c2C[N@@H+]2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c(=O)c1-c1nc2ccccc2s1 ZINC000002106881 554046895 /nfs/dbraw/zinc/04/68/95/554046895.db2.gz KQYBKHPFDHPYKD-HPGBDJQBSA-N 0 0 474.626 6.484 50 10 biogenic JKCARN COc1ccc(N2COc3c(C)c4oc(=O)c(Cc5ccccc5)c(C)c4cc3C2)cc1Cl ZINC000002113255 554051553 /nfs/dbraw/zinc/05/15/53/554051553.db2.gz ZYXOAOYMJBTLFK-UHFFFAOYSA-N 0 0 461.945 6.019 50 10 biogenic JKCARN COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(c2ccc(OC)c(Cl)c2)CO4)cc1 ZINC000002113782 554052322 /nfs/dbraw/zinc/05/23/22/554052322.db2.gz JEMAXMQBNYPRLA-UHFFFAOYSA-N 0 0 463.917 5.796 50 10 biogenic JKCARN COc1cc(OC)c(N2COc3c(C)c4oc(=O)cc(-c5ccccc5)c4cc3C2)cc1Cl ZINC000002118576 554054437 /nfs/dbraw/zinc/05/44/37/554054437.db2.gz GTRKJHBGRIKIQS-UHFFFAOYSA-N 0 0 463.917 5.796 50 10 biogenic JKCARN CCOc1c(Br)cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1Br ZINC000002119622 554054799 /nfs/dbraw/zinc/05/47/99/554054799.db2.gz OEMJUSQTDPQPDU-XNTDXEJSSA-N 0 0 499.249 6.016 50 10 JKCARN CN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)SC1=S ZINC000002119970 554055131 /nfs/dbraw/zinc/05/51/31/554055131.db2.gz YPGNPHWDROPJNO-NVMNQCDNSA-N 0 0 460.411 5.736 50 10 JKCARN CCCCOc1ccc(N2COc3c(C)c4oc(=O)cc(-c5ccc(OC)cc5)c4cc3C2)cc1 ZINC000002125222 554058012 /nfs/dbraw/zinc/05/80/12/554058012.db2.gz ZCKYWJBIXRHKKE-UHFFFAOYSA-N 0 0 471.553 6.312 50 10 biogenic JKCARN Cc1ccc(Nc2cc(N(C)[C@H](C)[C@H](O)c3ccccc3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000002139676 554063452 /nfs/dbraw/zinc/06/34/52/554063452.db2.gz LYVPVJUAXBUHNB-XBBWARJSSA-N 0 0 489.575 6.650 50 10 biogenic JKCARN CN(C)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000002156761 554072863 /nfs/dbraw/zinc/07/28/63/554072863.db2.gz SCJYQZAFQRIIPF-ABBNRAPFSA-N 0 0 498.051 5.038 50 10 JKCARN CCOC(=O)c1ccc(NCc2c3c(cc(I)c2O)oc2c3CCCC2)cc1 ZINC000002157744 554073434 /nfs/dbraw/zinc/07/34/34/554073434.db2.gz HGCKDDKOKBQWTC-UHFFFAOYSA-N 0 0 491.325 5.411 50 10 JKCARN CCCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OCC)cc3)N=C2C(F)(F)F)cc1OC ZINC000002168705 554076092 /nfs/dbraw/zinc/07/60/92/554076092.db2.gz ZGKUJXUUNOAIJC-AQTBWJFISA-N 0 0 476.451 5.009 50 10 JKCARN CCCCN1C(=O)/C(=C/c2cc3ccccc3c3ccccc23)C(=O)N(CCc2ccccc2)C1=O ZINC000002178746 554078509 /nfs/dbraw/zinc/07/85/09/554078509.db2.gz FDLPEIZRWZGOGL-HFTWOUSFSA-N 0 0 476.576 6.210 50 10 JKCARN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cn(CCCOc2ccc(Cl)cc2)c2ccccc12 ZINC000002180189 554079414 /nfs/dbraw/zinc/07/94/14/554079414.db2.gz RNQMYWRJMCETSB-JJIBRWJFSA-N 0 0 471.944 5.225 50 10 JKCARN O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1ccc(Br)cc1 ZINC000002184798 554081981 /nfs/dbraw/zinc/08/19/81/554081981.db2.gz TVCHSLIGBNYUIH-UHFFFAOYSA-N 0 0 493.429 5.716 50 10 JKCARN O=C1/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)SC(=S)N1C1CCCCC1 ZINC000002185222 554082378 /nfs/dbraw/zinc/08/23/78/554082378.db2.gz ZMHRNLHLROMCQS-OEAKJJBVSA-N 0 0 477.611 6.132 50 10 JKCARN O=C1/C(=C/c2cn(Cc3ccccc3)c3ccccc23)SC(=S)N1c1cccc([N+](=O)[O-])c1 ZINC000002185217 554082410 /nfs/dbraw/zinc/08/24/10/554082410.db2.gz FNRXIONLWPIZFZ-QRVIBDJDSA-N 0 0 471.563 6.004 50 10 JKCARN O=C1c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(OCc4ccccc4F)cc3)c21 ZINC000002191624 554086594 /nfs/dbraw/zinc/08/65/94/554086594.db2.gz GWSPPKZGXMHSCM-UHFFFAOYSA-N 0 0 481.526 7.985 50 10 JKCARN CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2)SC1=S ZINC000002198779 554090474 /nfs/dbraw/zinc/09/04/74/554090474.db2.gz NEZOKIZLVSDPGF-JCMHNJIXSA-N 0 0 463.628 5.938 50 10 JKCARN CCCCCCN1C(=O)/C(=C/c2c(Oc3ccc(C)cc3)nc3ccccn3c2=O)SC1=S ZINC000002201576 554090975 /nfs/dbraw/zinc/09/09/75/554090975.db2.gz QFSUORXAKNWXMW-SILNSSARSA-N 0 0 479.627 5.577 50 10 JKCARN CC[C@H](C)N1C(=O)/C(=C/c2c(Sc3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000002201606 554091292 /nfs/dbraw/zinc/09/12/92/554091292.db2.gz FJFAIDHOICIILB-LUJRCDHRSA-N 0 0 467.641 5.154 50 10 JKCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(Sc3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000002201602 554091303 /nfs/dbraw/zinc/09/13/03/554091303.db2.gz FJFAIDHOICIILB-QLENYVDCSA-N 0 0 467.641 5.154 50 10 JKCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(Sc3ccccc3)nc12 ZINC000002205091 554092642 /nfs/dbraw/zinc/09/26/42/554092642.db2.gz HSTLBLDAUSOGGM-PDGQHHTCSA-N 0 0 467.641 5.011 50 10 JKCARN Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000002216193 554098275 /nfs/dbraw/zinc/09/82/75/554098275.db2.gz 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COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C ZINC000002864027 554390542 /nfs/dbraw/zinc/39/05/42/554390542.db2.gz DEWHESKRHSDORG-HYARGMPZSA-N 0 0 482.026 6.642 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC(=S)N1c1cccc(Cl)c1 ZINC000002904389 554410321 /nfs/dbraw/zinc/41/03/21/554410321.db2.gz URTKZAWBSDUSCF-ZDLGFXPLSA-N 0 0 466.798 7.313 50 10 JKCARN O=C1/C(=C/c2ccc(I)cc2)SC(=S)N1c1cccc(Cl)c1 ZINC000002904787 554410698 /nfs/dbraw/zinc/41/06/98/554410698.db2.gz KZSCRJCLLMABQI-ZSOIEALJSA-N 0 0 457.745 5.350 50 10 JKCARN CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2c(C[N@H+]2CCCC[C@H]2CC)c1[O-] ZINC000002996676 554421596 /nfs/dbraw/zinc/42/15/96/554421596.db2.gz POLNWZAMALLAES-OAQYLSRUSA-N 0 0 457.574 5.678 50 10 JKCARN O=C1/C(=C\c2ccc(-c3ccccc3OC(F)(F)F)o2)SC(=S)N1c1cccc([N+](=O)[O-])c1 ZINC000002997303 554421906 /nfs/dbraw/zinc/42/19/06/554421906.db2.gz BKCHPIGQDIVUBA-WOJGMQOQSA-N 0 0 492.456 6.159 50 10 JKCARN COC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)c2C)c1 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O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N(C3CCCCC3)C3CCCCC3)ccc21 ZINC000008442745 554592562 /nfs/dbraw/zinc/59/25/62/554592562.db2.gz QLKOCQXZUYVMIB-UHFFFAOYSA-N 0 0 451.588 5.118 50 10 JKCARN CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2cccc(Cl)c2C)o1 ZINC000008443216 554592964 /nfs/dbraw/zinc/59/29/64/554592964.db2.gz BTSCDQQYYBNIKB-UNOMPAQXSA-N 0 0 455.739 6.477 50 10 JKCARN CCCCOc1ccc(/C=C2/C(C)=NN(c3ccc(C(=O)OC(C)C)cc3)C2=O)cc1OC ZINC000008443137 554592995 /nfs/dbraw/zinc/59/29/95/554592995.db2.gz DRXDYDUXVUBVIC-JCMHNJIXSA-N 0 0 450.535 5.245 50 10 JKCARN O=C1C(=CNC[C@@H]2CCCO2)C(CSc2ccc(Cl)cc2)=NN1c1nc2ccccc2s1 ZINC000008443938 554593307 /nfs/dbraw/zinc/59/33/07/554593307.db2.gz HMKRYJBNMFBJNS-HZGBGQKMSA-N 0 0 485.034 5.097 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C/c3c(C)n(Cc4ccc5c(c4)OCO5)c4ccc(C)cc34)C2=N)S1 ZINC000008450642 554596649 /nfs/dbraw/zinc/59/66/49/554596649.db2.gz OOZPPLGHCQMWGD-RZIXDFODSA-N 0 0 499.596 5.454 50 10 JKCARN 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ZINC000008767610 554668204 /nfs/dbraw/zinc/66/82/04/554668204.db2.gz UFHYPMDSOXENQR-QNGOZBTKSA-N 0 0 486.369 5.114 50 10 JKCARN N=C1/C(=C/c2ccc(OCc3ccccc3F)c(Cl)c2)C(=O)N=C2SC(c3cccnc3)=NN21 ZINC000008768019 554668618 /nfs/dbraw/zinc/66/86/18/554668618.db2.gz HGNWMXXVSMSBMB-XFYDVPHZSA-N 0 0 491.935 5.121 50 10 JKCARN CCCCOc1ccc(/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000008768924 554669604 /nfs/dbraw/zinc/66/96/04/554669604.db2.gz VRCWPSFZMKQUBB-JWGURIENSA-N 0 0 457.617 5.327 50 10 JKCARN N=C1/C(=C/c2ccc(OCCCOc3ccccc3)cc2)C(=O)N=C2SC(c3cccs3)=NN21 ZINC000008771077 554671011 /nfs/dbraw/zinc/67/10/11/554671011.db2.gz MZXLNQQTFYOSRR-KBWRVROPSA-N 0 0 488.594 5.263 50 10 JKCARN C[C@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc21 ZINC000008789573 554682170 /nfs/dbraw/zinc/68/21/70/554682170.db2.gz KLVGKBLGJRUBIL-AWEZNQCLSA-N 0 0 496.357 5.409 50 10 biogenic JKCARN CCCC1=NN2C(=NC(=O)/C(=C/c3cn(CCOc4cccc(C)c4)c4ccccc34)C2=N)S1 ZINC000008818274 554701967 /nfs/dbraw/zinc/70/19/67/554701967.db2.gz LGRHKBXXNMFUFW-ZJRBDENDSA-N 0 0 471.586 5.448 50 10 JKCARN O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ncc(Cc2ccccc2Cl)s1 ZINC000008820277 554707055 /nfs/dbraw/zinc/70/70/55/554707055.db2.gz WWMYAZAAALXEAU-GZTJUZNOSA-N 0 0 490.031 5.210 50 10 JKCARN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)Nc2cccc(Cl)c2)C1=O ZINC000008833882 554731477 /nfs/dbraw/zinc/73/14/77/554731477.db2.gz OEINZTKPNRENDD-SDEVTQOVSA-N 0 0 457.020 5.906 50 10 JKCARN COc1ccc(S(=O)(=O)Nc2cc(Sc3nc4ccccc4o3)c(O)c3ccccc23)cc1 ZINC000008834638 554732608 /nfs/dbraw/zinc/73/26/08/554732608.db2.gz MMFOUTMFKGWRAZ-UHFFFAOYSA-N 0 0 478.551 5.647 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4ccccc4Cl)c(OCC)c3)C2=N)S1 ZINC000008835987 554735493 /nfs/dbraw/zinc/73/54/93/554735493.db2.gz JJABCTVALZSWTL-HACRSSKKSA-N 0 0 482.993 5.737 50 10 JKCARN CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1cc(Br)ccc1OC ZINC000008853711 554749501 /nfs/dbraw/zinc/74/95/01/554749501.db2.gz REONZJAQFXKRCX-UYRXBGFRSA-N 0 0 456.336 5.033 50 10 JKCARN COc1ccc(-c2ccc(/C=C3\C(=O)N(c4cccc(Br)c4)N=C3C)o2)cc1[N+](=O)[O-] ZINC000008854743 554750323 /nfs/dbraw/zinc/75/03/23/554750323.db2.gz OFBJHBZUICFTNG-PDGQHHTCSA-N 0 0 482.290 5.432 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3cc(Cl)c(OCc4ccc(F)cc4)c(OC)c3)C2=N)S1 ZINC000008861624 554758838 /nfs/dbraw/zinc/75/88/38/554758838.db2.gz ZETAVFZGPQFGAN-QKVDKRGOSA-N 0 0 486.956 5.486 50 10 JKCARN COc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)ccc1OCc1cccc2ccccc21 ZINC000008861590 554758843 /nfs/dbraw/zinc/75/88/43/554758843.db2.gz KCFRBMXATDSZJT-UHFFFAOYSA-N 0 0 466.489 5.610 50 10 JKCARN O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc32)c1)c1ccc(Br)cc1 ZINC000008871904 554767791 /nfs/dbraw/zinc/76/77/91/554767791.db2.gz OUGNEAMAVPNAPK-UHFFFAOYSA-N 0 0 470.344 5.481 50 10 JKCARN COc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C=C2c2ccccc2)c1 ZINC000008872148 554768347 /nfs/dbraw/zinc/76/83/47/554768347.db2.gz URTDUHXCTRZCDL-XSFVSMFZSA-N 0 0 488.370 7.733 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C=C(c2ccccc2)N1c1ccc(O)cc1 ZINC000008872143 554768366 /nfs/dbraw/zinc/76/83/66/554768366.db2.gz GKFOWVLFRVHAKR-XMHGGMMESA-N 0 0 474.343 7.430 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C=C2c2ccccc2)cc1 ZINC000008872160 554768380 /nfs/dbraw/zinc/76/83/80/554768380.db2.gz HDLOCECZMHWEIL-XDJHFCHBSA-N 0 0 488.370 7.733 50 10 JKCARN CN(C)c1ccc(CNC(=O)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)cc1 ZINC000008912005 554801400 /nfs/dbraw/zinc/80/14/00/554801400.db2.gz REGQRNWORNBANV-UHFFFAOYSA-N 0 0 494.545 6.238 50 10 JKCARN CC[C@@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)N(c4ccccc4)N=C3C)cc2)cc1 ZINC000008916192 554810561 /nfs/dbraw/zinc/81/05/61/554810561.db2.gz VVQUELCMYNAMBW-VOHAGXJVSA-N 0 0 454.570 6.464 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C/c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)C2=N)S1 ZINC000008916669 554811166 /nfs/dbraw/zinc/81/11/66/554811166.db2.gz YFNGADJCECJXHI-JDEOPTGGSA-N 0 0 496.423 6.416 50 10 JKCARN CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)cc1 ZINC000008916734 554811169 /nfs/dbraw/zinc/81/11/69/554811169.db2.gz MLUZOIUKHWYAPS-BWAHOGKJSA-N 0 0 476.045 6.765 50 10 JKCARN CCOc1cc(Cl)c(Cl)c([C@H]2Nc3sc4c(c3C(=O)N2)CC[C@H](C(C)(C)CC)C4)c1O ZINC000008920859 554817635 /nfs/dbraw/zinc/81/76/35/554817635.db2.gz NRJMLNGSGVPUQR-PRWKNARSSA-N 0 0 483.461 7.129 50 10 JKCARN CCOc1cc(Cl)c(Cl)c([C@@H]2Nc3sc4c(c3C(=O)N2)CC[C@@H](C(C)(C)CC)C4)c1O ZINC000008920846 554817670 /nfs/dbraw/zinc/81/76/70/554817670.db2.gz NRJMLNGSGVPUQR-GIPWTMENSA-N 0 0 483.461 7.129 50 10 JKCARN O=C1/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC(=S)N1Cc1ccccc1 ZINC000008927076 554824561 /nfs/dbraw/zinc/82/45/61/554824561.db2.gz PCNVNGBTZFKHFZ-XDHOZWIPSA-N 0 0 456.386 6.111 50 10 JKCARN CC(=O)c1ccc(NC(=O)CCCCCN2C(=O)C(=Cc3cccs3)SC2=S)cc1 ZINC000008951589 554834672 /nfs/dbraw/zinc/83/46/72/554834672.db2.gz FMRLKMHEBUGBSG-XMHGGMMESA-N 0 0 458.630 5.351 50 10 JKCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000008951763 554834936 /nfs/dbraw/zinc/83/49/36/554834936.db2.gz NPONKRRSNWZEFQ-QQTULTPQSA-N 0 0 492.710 5.712 50 10 JKCARN CC[C@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(-c3cc4cccc(OC)c4oc3=O)cc(=O)oc21 ZINC000008951962 554835054 /nfs/dbraw/zinc/83/50/54/554835054.db2.gz FXAHGALVUUIDKP-KRWDZBQOSA-N 0 0 461.514 5.045 50 10 biogenic JKCARN COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCc1cccc2ccccc21 ZINC000008952253 554835769 /nfs/dbraw/zinc/83/57/69/554835769.db2.gz WTSLLZSVWXWYNK-WPWMEQJKSA-N 0 0 497.641 6.829 50 10 JKCARN O=C1/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)SC(=S)N1c1cccc(F)c1 ZINC000008952236 554835812 /nfs/dbraw/zinc/83/58/12/554835812.db2.gz DYMVAORUPXJGFD-VCHYOVAHSA-N 0 0 460.895 6.053 50 10 JKCARN CC[C@H](C)c1ccc(OCCOc2c(Cl)cc(/C=C3\SC(=S)N(C)C3=O)cc2OC)cc1 ZINC000008959083 554837195 /nfs/dbraw/zinc/83/71/95/554837195.db2.gz CIJIAIDPJXUHPE-JTMDUIFQSA-N 0 0 492.062 6.151 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)cc(Cl)c1OCc1ccccc1 ZINC000008984514 554848435 /nfs/dbraw/zinc/84/84/35/554848435.db2.gz GOPNNFLCPCZDBY-ONAIEWRJSA-N 0 0 468.966 5.203 50 10 JKCARN O=[N+]([O-])c1ccc([C@@H]2[C@@H]3CC=C[C@@H]3c3cc(I)cc4c3N2C[C@H]2CC=C[C@H]42)cc1 ZINC000008990092 554851741 /nfs/dbraw/zinc/85/17/41/554851741.db2.gz VFYVHHBUHDGGNX-MSBWEVJISA-N 0 0 496.348 6.094 50 10 JKCARN Cn1cc(/C=C2/c3ccc(Cl)cc3N(CN3CCCC[C@H]3c3cccnc3)C2=O)c2ccccc21 ZINC000008993117 554853490 /nfs/dbraw/zinc/85/34/90/554853490.db2.gz QQHWLPGAUQCNJP-MLGNGQMDSA-N 0 0 483.015 6.299 50 10 biogenic JKCARN COc1ccc(CCN2C(=O)C(=CNc3ccccc3N3CCCCC3)SC2=S)cc1OC ZINC000008993080 554853510 /nfs/dbraw/zinc/85/35/10/554853510.db2.gz JHBJFLYMZGSERY-HAVVHWLPSA-N 0 0 483.659 5.050 50 10 JKCARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCSc1cccc2ccccc21 ZINC000008993755 554854101 /nfs/dbraw/zinc/85/41/01/554854101.db2.gz VBZLBRKRJURYMH-JCMHNJIXSA-N 0 0 467.637 5.898 50 10 JKCARN CCN(CC)c1ccc(NC=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1 ZINC000009009006 554862984 /nfs/dbraw/zinc/86/29/84/554862984.db2.gz ODDXPNMDVQBULC-UHFFFAOYSA-N 0 0 470.598 5.194 50 10 JKCARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000009015999 554866271 /nfs/dbraw/zinc/86/62/71/554866271.db2.gz XHKPDCUZMCTPBC-ZNZIZOMTSA-N 0 0 496.006 6.389 50 10 JKCARN CC(C)(C)C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N12 ZINC000009016000 554866290 /nfs/dbraw/zinc/86/62/90/554866290.db2.gz XHKPDCUZMCTPBC-UODIDJSMSA-N 0 0 496.006 6.389 50 10 JKCARN C[C@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@H](C)C3)c([O-])c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000009043311 554869590 /nfs/dbraw/zinc/86/95/90/554869590.db2.gz XSJQHACBDRANOR-PMACEKPBSA-N 0 0 476.617 5.335 50 10 biogenic JKCARN CCN1C(=O)/C(=C/c2ccc(OCCSc3ccc(Cl)cc3)c(OC)c2)SC1=S ZINC000009057166 554876333 /nfs/dbraw/zinc/87/63/33/554876333.db2.gz QWXLVDOSTAMXJP-UYRXBGFRSA-N 0 0 466.049 5.741 50 10 JKCARN COC(=O)c1cc(-c2ccc(/C=C3\C(=O)N(c4ccc(C)c(Cl)c4)N=C3C)o2)ccc1Cl ZINC000009065888 554885503 /nfs/dbraw/zinc/88/55/03/554885503.db2.gz SBAULDAXEZLUFR-PDGQHHTCSA-N 0 0 469.324 6.155 50 10 JKCARN Cc1ccccc1OCCn1cc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)c2ccccc21 ZINC000009065945 554885569 /nfs/dbraw/zinc/88/55/69/554885569.db2.gz JACNWKOINRIIED-VTGHKQSHSA-N 0 0 471.586 5.304 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)C2=N)S1 ZINC000009067579 554886033 /nfs/dbraw/zinc/88/60/33/554886033.db2.gz YFNGADJCECJXHI-JPODZFEASA-N 0 0 496.423 6.416 50 10 JKCARN COc1ccccc1[C@@]1(CCN(Cc2ccc(N(C)C)cc2)C(C)=O)CCO[C@H](C(C)C)C1 ZINC000009076616 554888124 /nfs/dbraw/zinc/88/81/24/554888124.db2.gz YHCSBWVYRBEFRR-NSOVKSMOSA-N 0 0 452.639 5.273 50 10 JKCARN Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccccc4OC(C)C)S3)CC2)cc1Cl ZINC000009086450 554888741 /nfs/dbraw/zinc/88/87/41/554888741.db2.gz CAKPEBQFGKXLQJ-HYARGMPZSA-N 0 0 456.011 5.228 50 10 JKCARN CC(=O)[C@@H]1[C@@H](c2ccc(C)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000009087784 554889703 /nfs/dbraw/zinc/88/97/03/554889703.db2.gz QLFPNAWQGVLPOU-TWJOJJKGSA-N 0 0 467.952 5.671 50 10 JKCARN O=C(c1cccs1)[C@@H]1[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000009087738 554889783 /nfs/dbraw/zinc/88/97/83/554889783.db2.gz PHWPQTSGZBHLSB-DSITVLBTSA-N 0 0 477.541 5.657 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OCCOc1c(C)cccc1C ZINC000009113303 554900496 /nfs/dbraw/zinc/90/04/96/554900496.db2.gz WEKJNOANQHCMOD-HAHDFKILSA-N 0 0 495.622 5.764 50 10 JKCARN COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2ncc(-c3ccccc3)n2C)cc1 ZINC000009126816 554921001 /nfs/dbraw/zinc/92/10/01/554921001.db2.gz AKOZKZKXRISLBO-UHFFFAOYSA-N 0 0 472.570 5.079 50 10 JKCARN COCCn1c(Cc2ccccc2)nnc1SCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000009127162 554921879 /nfs/dbraw/zinc/92/18/79/554921879.db2.gz AVETVQFTZGQOIO-UHFFFAOYSA-N 0 0 478.593 5.037 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000009137101 554932907 /nfs/dbraw/zinc/93/29/07/554932907.db2.gz NMFFVZNJIRAABO-RGEXLXHISA-N 0 0 464.008 5.418 50 10 JKCARN CC[C@H](C)c1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(C5CCCCC5)SC4=NC3=O)c2C)cc1 ZINC000009159585 554949289 /nfs/dbraw/zinc/94/92/89/554949289.db2.gz INPPTKDDQWCRSX-ICTWZOEXSA-N 0 0 487.673 6.807 50 10 JKCARN CCOc1ccccc1[C@H]1[C@H](C(C)=O)N2c3ccccc3C=C[C@@H]2C12C(=O)c1ccccc1C2=O ZINC000009159567 554949335 /nfs/dbraw/zinc/94/93/35/554949335.db2.gz NDRANGCRCSUIJM-PVHODMMVSA-N 0 0 463.533 5.108 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(Cl)c4)c3C)C2=N)S1 ZINC000009161268 554950308 /nfs/dbraw/zinc/95/03/08/554950308.db2.gz CXEMQVYDISCBQM-SSOZYACPSA-N 0 0 474.417 6.210 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C/c3cn(CCOc4cccc(OC)c4)c4ccccc34)C2=N)S1 ZINC000009186754 554959093 /nfs/dbraw/zinc/95/90/93/554959093.db2.gz GTNJVUOEZLQXRT-RWYGKYMDSA-N 0 0 487.585 5.148 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccccc1 ZINC000009187041 554959399 /nfs/dbraw/zinc/95/93/99/554959399.db2.gz SLHLRAHEHISCKK-BUVRLJJBSA-N 0 0 461.608 6.297 50 10 JKCARN COc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccc(Br)cc3)C2)c(O)c1 ZINC000009191909 554964553 /nfs/dbraw/zinc/96/45/53/554964553.db2.gz FQMXDTFFQHYOFE-NRFANRHFSA-N 0 0 451.320 5.155 50 10 JKCARN CCC(CC)C1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(C)C)cc4)c3C)C2=N)S1 ZINC000009192092 554964807 /nfs/dbraw/zinc/96/48/07/554964807.db2.gz UEAUOHYUNQNQFY-BIRLBKGPSA-N 0 0 461.635 6.273 50 10 JKCARN Cc1ccc2c(c1)C=C[C@@H]1N2[C@@H](C(=O)c2ccccc2)[C@H](c2ccccc2)C12C(=O)c1ccccc1C2=O ZINC000009192329 554964999 /nfs/dbraw/zinc/96/49/99/554964999.db2.gz CZDQIZDNFVQHLX-OIFRRMEBSA-N 0 0 495.578 6.311 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(Cc4ccc(Cl)cc4)SC3=NC2=O)c(C)n1Cc1ccccc1 ZINC000009192394 554965286 /nfs/dbraw/zinc/96/52/86/554965286.db2.gz CCCNGVUPENLAAI-QRPNVLAJSA-N 0 0 488.016 5.669 50 10 JKCARN CCC(CC)C1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc([C@@H](C)CC)cc4)c3C)C2=N)S1 ZINC000009193083 554966447 /nfs/dbraw/zinc/96/64/47/554966447.db2.gz DPNKKIRDCDGUEB-VSMJJAEFSA-N 0 0 475.662 6.663 50 10 JKCARN 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498.051 5.038 50 10 JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)c(C)c1 ZINC000013646259 555550803 /nfs/dbraw/zinc/55/08/03/555550803.db2.gz GNXKVYRKOUUQAL-XKZIYDEJSA-N 0 0 463.628 5.714 50 10 JKCARN Cc1ccc(OCCCOc2cccc(/C=C3\SC(=S)N(c4cccc(F)c4)C3=O)c2)c(C)c1 ZINC000009849555 555551472 /nfs/dbraw/zinc/55/14/72/555551472.db2.gz FJNXZTYBMSDBJP-XYGWBWBKSA-N 0 0 493.625 6.696 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000009849547 555551483 /nfs/dbraw/zinc/55/14/83/555551483.db2.gz IBGMILLHRCDCDO-UCQKPKSFSA-N 0 0 492.578 5.897 50 10 JKCARN COc1ccc(OCc2ccccc2F)c(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)c1 ZINC000009849389 555551490 /nfs/dbraw/zinc/55/14/90/555551490.db2.gz NLHOPBLQIBLGJL-UUYOSTAYSA-N 0 0 469.534 5.958 50 10 JKCARN COc1ccccc1OCCCOc1cccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)c1 ZINC000009849698 555552042 /nfs/dbraw/zinc/55/20/42/555552042.db2.gz VEXYNHDDTUVJFB-MOHJPFBDSA-N 0 0 477.607 5.949 50 10 JKCARN COc1ccccc1OCCOc1cccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000009849702 555552064 /nfs/dbraw/zinc/55/20/64/555552064.db2.gz NJJZQGMWAHDUOK-KQWNVCNZSA-N 0 0 498.025 6.212 50 10 JKCARN N=C1/C(=C/c2cn(CCOc3ccccc3)c3ccccc23)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000019995338 555576635 /nfs/dbraw/zinc/57/66/35/555576635.db2.gz ZGLZHFZPVLWTPD-ZEAYLUBASA-N 0 0 490.588 6.025 50 10 JKCARN N=C1/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000019996415 555576988 /nfs/dbraw/zinc/57/69/88/555576988.db2.gz JZPIVOWZHAUPCO-IHRLJDSVSA-N 0 0 466.349 6.558 50 10 JKCARN CCOc1cc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OCc1ccccc1F ZINC000013688402 555581691 /nfs/dbraw/zinc/58/16/91/555581691.db2.gz PLMBRKLKHKAWSS-IHRLJDSVSA-N 0 0 466.538 5.079 50 10 JKCARN CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000013713014 555590596 /nfs/dbraw/zinc/59/05/96/555590596.db2.gz LYWACHCORMDMKZ-ZHZULCJRSA-N 0 0 451.642 5.872 50 10 JKCARN CCCC[C@H](CC)CN1C(=O)/C(=C/c2c(NCC(C)C)nc3ccc(C)cn3c2=O)SC1=S ZINC000013713107 555590609 /nfs/dbraw/zinc/59/06/09/555590609.db2.gz MLEMVVULEXFEIG-HRVJUDJTSA-N 0 0 486.707 5.488 50 10 JKCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(NCC(C)C)nc12 ZINC000013714339 555591748 /nfs/dbraw/zinc/59/17/48/555591748.db2.gz WZUBMXFXNDSMQD-IZQLPPHKSA-N 0 0 478.643 5.033 50 10 JKCARN Cc1ccc(OCCOc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2Cl)c(C)c1 ZINC000020032307 555607104 /nfs/dbraw/zinc/60/71/04/555607104.db2.gz SEVWBYZMEBRKMC-VFHVDCSJSA-N 0 0 453.951 5.192 50 10 JKCARN N=C1/C(=C/c2ccc(OCCOc3cccc(C(F)(F)F)c3)c(Cl)c2)C(=O)N=C2SC=CN21 ZINC000020032470 555607402 /nfs/dbraw/zinc/60/74/02/555607402.db2.gz AQSNBCXDWLBMGH-DARNXTNDSA-N 0 0 493.894 5.593 50 10 JKCARN Cc1cccc(COc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2Br)c1 ZINC000020032348 555607439 /nfs/dbraw/zinc/60/74/39/555607439.db2.gz BSGJVUYWZNKOSV-HRIUQOHOSA-N 0 0 454.349 5.113 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)c(C)n1-c1c(C)cccc1C ZINC000013749469 555608618 /nfs/dbraw/zinc/60/86/18/555608618.db2.gz LKAABCFUZVDLQU-QRPNVLAJSA-N 0 0 499.665 6.221 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)cc1Cl ZINC000013749874 555608862 /nfs/dbraw/zinc/60/88/62/555608862.db2.gz YODHEQSROSEJAH-XKZIYDEJSA-N 0 0 498.073 6.449 50 10 JKCARN CCCOC(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(OCC)c(OCC)c3)C2=O)cc1 ZINC000020035298 555609974 /nfs/dbraw/zinc/60/99/74/555609974.db2.gz GULBCMFFTKYCJH-RGEXLXHISA-N 0 0 490.478 5.399 50 10 JKCARN CCN1c2ccccc2SC1=Cc1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-] ZINC000020037615 555611773 /nfs/dbraw/zinc/61/17/73/555611773.db2.gz IRGLUVXQVVAVGV-UHFFFAOYSA-O 0 0 468.045 5.051 50 10 JKCARN Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1 ZINC000013799325 555620500 /nfs/dbraw/zinc/62/05/00/555620500.db2.gz NRMOWAWGYIXDQV-AQTBWJFISA-N 0 0 464.534 5.634 50 10 JKCARN CCOc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1O[C@@H](C)c1ccccc1 ZINC000013800614 555621093 /nfs/dbraw/zinc/62/10/93/555621093.db2.gz ZMLXOKUUWXXJFE-APONZMGBSA-N 0 0 495.604 6.530 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccccc3OCCOc3cc(C)cc(CC)c3)C2=N)S1 ZINC000013801126 555621415 /nfs/dbraw/zinc/62/14/15/555621415.db2.gz DHHWVYCVEHGBOR-OIYMOPNQSA-N 0 0 462.575 5.044 50 10 JKCARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(Cl)c3Cl)C2=O)cc1 ZINC000013801712 555621883 /nfs/dbraw/zinc/62/18/83/555621883.db2.gz IEWSCOKCTSWDGO-WJDWOHSUSA-N 0 0 451.400 5.532 50 10 JKCARN CCOC(=O)C1=C(c2ccccc2)S/C(=C2\c3cc(C)ccc3N(C(C)=O)C(C)(C)C2=S)S1 ZINC000013803935 555622617 /nfs/dbraw/zinc/62/26/17/555622617.db2.gz ZKLNOTMPKCVHDW-QQTULTPQSA-N 0 0 495.691 6.591 50 10 JKCARN COc1ccc(Oc2ccc(-n3c(C)cc(/C=C4\c5ccccc5N(C)C4=O)c3C)cc2)cc1 ZINC000020059398 555622625 /nfs/dbraw/zinc/62/26/25/555622625.db2.gz GYPLXOYQVKXBKS-OVVQPSECSA-N 0 0 450.538 6.412 50 10 JKCARN Cc1ccc(OCCn2cc(/C=C3\c4ccccc4N(c4ccccc4)C3=O)c3ccccc32)cc1 ZINC000020059400 555622628 /nfs/dbraw/zinc/62/26/28/555622628.db2.gz JUGBJDCASYKTES-XHLNEMQHSA-N 0 0 470.572 7.248 50 10 JKCARN Cc1ccc(C)c(OCCOc2ccc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)cc2)c1 ZINC000013809807 555624530 /nfs/dbraw/zinc/62/45/30/555624530.db2.gz QSPZGYTZNMFLFC-ZEAYLUBASA-N 0 0 495.604 6.066 50 10 JKCARN Cc1ccccc1COc1ccc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc1 ZINC000013810011 555624719 /nfs/dbraw/zinc/62/47/19/555624719.db2.gz BCVHCMRYHFVWCS-FISJVANTSA-N 0 0 451.551 5.878 50 10 JKCARN N=C1/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000013809997 555624816 /nfs/dbraw/zinc/62/48/16/555624816.db2.gz BLBLDWPJJWBWBX-IHRLJDSVSA-N 0 0 466.349 6.558 50 10 JKCARN N=C1/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000013810166 555625154 /nfs/dbraw/zinc/62/51/54/555625154.db2.gz JKLRNODSLITJHA-FOIIZDKOSA-N 0 0 471.439 5.010 50 10 JKCARN COc1cccc(N2C(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C=C2c2ccccc2)c1 ZINC000013810280 555625544 /nfs/dbraw/zinc/62/55/44/555625544.db2.gz OMEOTQUTLXWIIK-XMHGGMMESA-N 0 0 488.370 7.733 50 10 JKCARN CC1=CN2C(=NC(=O)/C(=C\c3cn(CCOc4cc(C)ccc4C)c4ccccc34)C2=N)S1 ZINC000013811016 555626481 /nfs/dbraw/zinc/62/64/81/555626481.db2.gz BEGYDUAPPQWLRO-DTNFBPRUSA-N 0 0 456.571 5.504 50 10 JKCARN COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c1C ZINC000013811052 555626813 /nfs/dbraw/zinc/62/68/13/555626813.db2.gz BCQWYYXPQMNJJA-BAMDHRJJSA-N 0 0 499.552 5.315 50 10 JKCARN COc1cc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4O)=NN32)cc(OC)c1OC ZINC000020070723 555627172 /nfs/dbraw/zinc/62/71/72/555627172.db2.gz GPJNRRHZVZVTMD-UQBPGWFLSA-N 0 0 466.921 5.314 50 10 JKCARN COc1cc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4O)=NN32)cc(OC)c1OC ZINC000020070726 555627269 /nfs/dbraw/zinc/62/72/69/555627269.db2.gz GPJNRRHZVZVTMD-CLOONOSVSA-N 0 0 466.921 5.314 50 10 JKCARN COc1cc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4O)=NN32)cc(OC)c1OC ZINC000020070729 555627312 /nfs/dbraw/zinc/62/73/12/555627312.db2.gz GPJNRRHZVZVTMD-KBMIEXCESA-N 0 0 466.921 5.314 50 10 JKCARN COc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(Cl)ccc4O)=NN32)cc1O ZINC000020071210 555627545 /nfs/dbraw/zinc/62/75/45/555627545.db2.gz ANSUCXYFEVGAAW-KOSHJBKYSA-N 0 0 452.894 5.011 50 10 JKCARN CCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(OC)ccc4O)=NN32)cc1OC ZINC000020071408 555627854 /nfs/dbraw/zinc/62/78/54/555627854.db2.gz GUPBCGYAQDZQRL-ZBLYBZFDSA-N 0 0 476.529 5.059 50 10 JKCARN CCOc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(OC)ccc4O)=NN32)cc1OC ZINC000020071411 555627884 /nfs/dbraw/zinc/62/78/84/555627884.db2.gz GUPBCGYAQDZQRL-JIPXPUAJSA-N 0 0 476.529 5.059 50 10 JKCARN CCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(OC)ccc4O)=NN32)cc1OC ZINC000020071402 555627939 /nfs/dbraw/zinc/62/79/39/555627939.db2.gz GUPBCGYAQDZQRL-IDISGSTGSA-N 0 0 476.529 5.059 50 10 JKCARN CCC(CC)C1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccc(C)c(C)c4)cc3)C2=N)S1 ZINC000013811569 555628519 /nfs/dbraw/zinc/62/85/19/555628519.db2.gz LRTCALRIUDGVGK-CLKZTBQTSA-N 0 0 490.629 5.817 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=N[C@H](c3ccc(Br)cc3)N2)c1O ZINC000013831078 555630363 /nfs/dbraw/zinc/63/03/63/555630363.db2.gz APXXQDSDNPALMN-CPJSRVTESA-N 0 0 495.373 5.505 50 10 JKCARN Oc1ccc(Br)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2ccc(Cl)cc2)N1 ZINC000013831072 555630378 /nfs/dbraw/zinc/63/03/78/555630378.db2.gz XJZQWPTWBNHXFB-WMZHIEFXSA-N 0 0 485.765 5.759 50 10 JKCARN Oc1ccccc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000013831076 555630392 /nfs/dbraw/zinc/63/03/92/555630392.db2.gz BJTJMIBKMCIMIU-WMZHIEFXSA-N 0 0 451.320 5.106 50 10 JKCARN Cc1ccc(C)n1N1C(=O)/C(=C\c2cccc(OCc3c(F)cccc3Cl)c2)SC1=S ZINC000013880309 555638853 /nfs/dbraw/zinc/63/88/53/555638853.db2.gz VDCKISQVGUMSML-CIAFOILYSA-N 0 0 472.994 6.014 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCc1c(Cl)cccc1Cl ZINC000013892662 555640917 /nfs/dbraw/zinc/64/09/17/555640917.db2.gz MQFJSXUQVFOXGW-VCHYOVAHSA-N 0 0 454.400 5.802 50 10 JKCARN Cc1ccc(OCCCOc2ccccc2/C=C2\SC(=S)N(c3ccccc3)C2=O)cc1C ZINC000013894136 555641781 /nfs/dbraw/zinc/64/17/81/555641781.db2.gz RRSSVFVQJDYZCP-BWAHOGKJSA-N 0 0 475.635 6.557 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000013894634 555642201 /nfs/dbraw/zinc/64/22/01/555642201.db2.gz RBFRSWPEWCHSAA-XDHOZWIPSA-N 0 0 492.460 5.956 50 10 JKCARN Cc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(CC(C)C)SC4=NC3=O)cc2)cc1C ZINC000013895046 555642500 /nfs/dbraw/zinc/64/25/00/555642500.db2.gz NJMDBLMSTNWQDA-ZKNSXIRRSA-N 0 0 476.602 5.427 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)cc(Cl)c1OCc1ccccc1 ZINC000013894858 555642538 /nfs/dbraw/zinc/64/25/38/555642538.db2.gz YZYXXQUJKOZKHB-JFBHZCMBSA-N 0 0 494.882 5.109 50 10 JKCARN Cc1cccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=S)N(c3ccccc3)C2=O)c1 ZINC000013895649 555643139 /nfs/dbraw/zinc/64/31/39/555643139.db2.gz NVNCQXDZSZOKML-KQWNVCNZSA-N 0 0 482.026 6.512 50 10 JKCARN CCN1C(=O)/C(=C/c2ccc(OCCOCCOc3ccc(C)c(C)c3)c(OC)c2)SC1=S ZINC000013896026 555643156 /nfs/dbraw/zinc/64/31/56/555643156.db2.gz YCKBWKUZFWDLRI-KQWNVCNZSA-N 0 0 487.643 5.008 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3cn(CCOc4ccccc4)c4ccccc34)C2=N)S1 ZINC000013896283 555643347 /nfs/dbraw/zinc/64/33/47/555643347.db2.gz GAKYCQCKTBMDLV-FWMAWXJYSA-N 0 0 471.586 5.530 50 10 JKCARN COc1ccc(/C=C2\C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)cc1 ZINC000013897436 555644504 /nfs/dbraw/zinc/64/45/04/555644504.db2.gz ZEYXCCSWBFPEMV-ZHZULCJRSA-N 0 0 492.025 6.537 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)c1ccco1 ZINC000013897866 555644555 /nfs/dbraw/zinc/64/45/55/555644555.db2.gz GOVIKCXDHNPDID-ZHZULCJRSA-N 0 0 451.525 5.303 50 10 JKCARN COc1ccc(OCCOc2c(Cl)cc(/C=C3\C(=O)N(c4ccccc4)N=C3C)cc2OC)cc1 ZINC000013898046 555644832 /nfs/dbraw/zinc/64/48/32/555644832.db2.gz GFHODGFMASUNAD-HAHDFKILSA-N 0 0 492.959 5.621 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1OCCOc1cccc(C)c1 ZINC000013898636 555645132 /nfs/dbraw/zinc/64/51/32/555645132.db2.gz DMHBQBQJERLKPK-AKZCVUIYSA-N 0 0 492.601 5.127 50 10 JKCARN CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000013899171 555645836 /nfs/dbraw/zinc/64/58/36/555645836.db2.gz BKKKECPTSZGUMY-XKZIYDEJSA-N 0 0 480.973 5.577 50 10 JKCARN CC[C@H](C)c1ccc(OCCOc2ccc(Br)cc2C=C2SC(=S)NC2=O)cc1 ZINC000013940034 555649912 /nfs/dbraw/zinc/64/99/12/555649912.db2.gz XTIHNLAVUFYXSG-DABDWFRDSA-N 0 0 492.460 5.909 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1ccccc1Cl ZINC000013939971 555649920 /nfs/dbraw/zinc/64/99/20/555649920.db2.gz NQANDNUFVLZXSJ-HMAPJEAMSA-N 0 0 496.009 5.969 50 10 JKCARN Cc1cccc(OCCCOc2ccc(/C=C3\SC(=S)N(c4ccc(Cl)cc4)C3=O)cc2)c1 ZINC000013939876 555649953 /nfs/dbraw/zinc/64/99/53/555649953.db2.gz LGIIWEVTERILFV-ULJHMMPZSA-N 0 0 496.053 6.902 50 10 JKCARN CC(=O)NC1=NC(=O)/C(=C/c2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)S1 ZINC000013940173 555650280 /nfs/dbraw/zinc/65/02/80/555650280.db2.gz SGMLNNQPDKUDQV-IDUWFGFVSA-N 0 0 455.750 5.332 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C/c3ccc(OCc4cccc5ccccc54)c(OC)c3)C2=N)S1 ZINC000013940232 555650219 /nfs/dbraw/zinc/65/02/19/555650219.db2.gz BFGIOLJCESKXRP-HLUGXMBVSA-N 0 0 470.554 5.457 50 10 JKCARN COc1cccc(OCCOc2cccc(/C=C3\SC(=S)N(c4ccccc4)C3=O)c2)c1 ZINC000013940196 555650232 /nfs/dbraw/zinc/65/02/32/555650232.db2.gz IDXGXSNRVMMLHW-KQWNVCNZSA-N 0 0 463.580 5.559 50 10 JKCARN CC(C)c1ccc(OCCn2cccc2/C=C2\C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc1 ZINC000013940072 555650236 /nfs/dbraw/zinc/65/02/36/555650236.db2.gz HSHUOZMUUYNHLK-IZHZPMQVSA-N 0 0 482.609 5.995 50 10 JKCARN CCN1C(=O)/C(=C/c2cccc(OCCCOc3ccc(C(C)(C)C)cc3)c2)SC1=S ZINC000013940292 555650644 /nfs/dbraw/zinc/65/06/44/555650644.db2.gz PWLFPAJMEHKWTC-XLNRJJMWSA-N 0 0 455.645 6.053 50 10 JKCARN COc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OCCOc1ccc(C)cc1C ZINC000013940363 555650872 /nfs/dbraw/zinc/65/08/72/555650872.db2.gz JILQGZJKBHRBLN-WQRHYEAKSA-N 0 0 494.432 5.021 50 10 JKCARN CC[C@@H](C)c1ccccc1OCCOc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1 ZINC000013940449 555651253 /nfs/dbraw/zinc/65/12/53/555651253.db2.gz GNRXBLVGIYRIIB-HKSLHJNNSA-N 0 0 454.570 6.464 50 10 JKCARN Cc1cccc(OCCCOc2ccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)cc2)c1C ZINC000013940768 555651812 /nfs/dbraw/zinc/65/18/12/555651812.db2.gz MJMMIMGSBSVJQA-XIEYBQDHSA-N 0 0 475.635 6.557 50 10 JKCARN N=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N=C2SC(c3ccccc3Cl)=NN21 ZINC000013940740 555651823 /nfs/dbraw/zinc/65/18/23/555651823.db2.gz BQQRBPGUVCHDCX-MLDLNWIHSA-N 0 0 477.889 5.176 50 10 JKCARN Cc1ccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=S)N(c3ccccc3)C2=O)cc1 ZINC000013940737 555651884 /nfs/dbraw/zinc/65/18/84/555651884.db2.gz SJCFIAZLNXWQSY-KQWNVCNZSA-N 0 0 482.026 6.512 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000013940917 555652097 /nfs/dbraw/zinc/65/20/97/555652097.db2.gz RYJVJZATRFEFEY-BKUYFWCQSA-N 0 0 492.534 5.228 50 10 JKCARN Cc1ccc(OCc2cccc3ccccc32)c(/C=C2\SC(=S)N(c3ccccc3)C2=O)c1 ZINC000013940893 555652181 /nfs/dbraw/zinc/65/21/81/555652181.db2.gz CWPSEIMGBUNYPP-ONUIUJJFSA-N 0 0 467.615 7.133 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4cccc(C)c4)cc3)C2=N)S1 ZINC000013942267 555653349 /nfs/dbraw/zinc/65/33/49/555653349.db2.gz SAJGBMFURHKLMY-BRDBGPSPSA-N 0 0 462.575 5.262 50 10 JKCARN CCN1C(=O)/C(=C/c2cc(Cl)c(OCCOc3cccc(C)c3)c(OC)c2)SC1=S ZINC000013942756 555654184 /nfs/dbraw/zinc/65/41/84/555654184.db2.gz TZTQHWHAEVZDJO-UYRXBGFRSA-N 0 0 464.008 5.336 50 10 JKCARN N=C1/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C(=O)N=C2SC=CN21 ZINC000013943024 555654475 /nfs/dbraw/zinc/65/44/75/555654475.db2.gz PGAZNPZZJUZPBZ-WVIXDYEQSA-N 0 0 464.761 6.003 50 10 JKCARN Cc1c(/C=C2/C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)c2ccccc2n1Cc1ccc(F)cc1 ZINC000013943570 555654695 /nfs/dbraw/zinc/65/46/95/555654695.db2.gz FOWZXGJLNSISRF-IUCHBDIMSA-N 0 0 499.615 6.337 50 10 JKCARN CCOc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCCOc1ccccc1[C@H](C)CC ZINC000013943861 555655042 /nfs/dbraw/zinc/65/50/42/555655042.db2.gz WBYJDUSFZMVPCC-XWCAUFEOSA-N 0 0 492.062 6.199 50 10 JKCARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1cc(C)n(-c2cc(Cl)ccc2Cl)c1C ZINC000014009256 555669108 /nfs/dbraw/zinc/66/91/08/555669108.db2.gz JTCPEVVINIEVSB-UNOMPAQXSA-N 0 0 477.388 5.110 50 10 JKCARN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C(F)(F)F)c1C ZINC000014009245 555669149 /nfs/dbraw/zinc/66/91/49/555669149.db2.gz ZKNUVYNBLDDDAP-MOSHPQCFSA-N 0 0 484.474 5.579 50 10 JKCARN COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)cc2)c1C ZINC000014009599 555669427 /nfs/dbraw/zinc/66/94/27/555669427.db2.gz YKQIFXDISWCOES-IWIPYMOSSA-N 0 0 486.568 5.297 50 10 JKCARN CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\NC(=O)N(Cc4ccccc4Cl)C3=O)c2C)c1 ZINC000014010159 555669743 /nfs/dbraw/zinc/66/97/43/555669743.db2.gz ZVIJNZPKLPXQSZ-UCQKPKSFSA-N 0 0 477.948 5.017 50 10 JKCARN CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)cc2C)c1C ZINC000014010091 555669789 /nfs/dbraw/zinc/66/97/89/555669789.db2.gz ATSSLDHVDKMVNY-ONUIUJJFSA-N 0 0 484.596 5.987 50 10 JKCARN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2cc(Cl)cc(Cl)c2)c1C ZINC000014010577 555669942 /nfs/dbraw/zinc/66/99/42/555669942.db2.gz BERIUEHOSDSMCL-QMCWJNDUSA-N 0 0 489.399 5.253 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3ccc4c(c3)N(C)C(=O)/C(=C/c3cccc(C)c3)S4)CC2)cc1 ZINC000020180011 555686088 /nfs/dbraw/zinc/68/60/88/555686088.db2.gz FFWCFVGYMBZNOG-IMRQLAEWSA-N 0 0 499.636 5.076 50 10 JKCARN Cc1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000014165960 555718582 /nfs/dbraw/zinc/71/85/82/555718582.db2.gz LRBFOZKFZIWXDV-SWYRRKHMSA-N 0 0 465.018 6.584 50 10 JKCARN COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3[C@@H]3C=CC[C@@H]32)c1 ZINC000014166062 555718988 /nfs/dbraw/zinc/71/89/88/555718988.db2.gz FDTUABQPSHVWGC-DXBVXKBHSA-N 0 0 460.599 5.939 50 10 JKCARN Cc1cccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2cccc(Cl)c2)N3)c1 ZINC000014166081 555719027 /nfs/dbraw/zinc/71/90/27/555719027.db2.gz JARGZFMNINLYIN-SLSDLSHTSA-N 0 0 450.991 6.276 50 10 JKCARN Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1C(F)(F)F)N2 ZINC000014166077 555719081 /nfs/dbraw/zinc/71/90/81/555719081.db2.gz NYAXZRRLPZAONS-BVFVYWQFSA-N 0 0 498.570 6.950 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccc(OCC)cc4[N+](=O)[O-])o3)C2=N)S1 ZINC000020238706 555732461 /nfs/dbraw/zinc/73/24/61/555732461.db2.gz CRLUBMUDWCRKIB-YPCMJIQLSA-N 0 0 467.507 5.063 50 10 JKCARN N=C1/C(=C\c2ccc(SCc3ccco3)o2)C(=O)N=C2SC(c3ccccc3Cl)=NN21 ZINC000020238743 555732480 /nfs/dbraw/zinc/73/24/80/555732480.db2.gz FISWSFDHOBWAQY-HTYYESGYSA-N 0 0 468.947 5.486 50 10 JKCARN CC[C@H](C1=NN2C(=NC(=O)/C(=C/c3ccc(SCc4ccco4)o3)C2=N)S1)c1ccccc1 ZINC000020238894 555732757 /nfs/dbraw/zinc/73/27/57/555732757.db2.gz JRDVOTWPVUBKMO-YEOLKJGZSA-N 0 0 476.583 5.978 50 10 JKCARN Cc1cccc(OCC2=NN3C(=NC(=O)/C(=C/c4ccc(SC5CCCCC5)o4)C3=N)S2)c1 ZINC000020238868 555732764 /nfs/dbraw/zinc/73/27/64/555732764.db2.gz ZMSCLIBLHNBXIG-GNMKNICSSA-N 0 0 480.615 5.711 50 10 JKCARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000020294658 555762993 /nfs/dbraw/zinc/76/29/93/555762993.db2.gz LHCIBRURMPJWTE-UHFFFAOYSA-N 0 0 477.303 5.985 50 10 JKCARN Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(SCc4ccc(Cl)cc4)o3)SC2=S)c1 ZINC000020324882 555772608 /nfs/dbraw/zinc/77/26/08/555772608.db2.gz KUEFNNYZTBCMNP-NDENLUEZSA-N 0 0 472.056 7.248 50 10 JKCARN Cc1ccccc1N1C(=O)/C(=C/c2ccc(SCc3ccc(Cl)cc3)o2)SC1=S ZINC000020324779 555772633 /nfs/dbraw/zinc/77/26/33/555772633.db2.gz RYFVLIYFNQZXFS-UNOMPAQXSA-N 0 0 458.029 6.940 50 10 JKCARN COc1cccc(N2C(=O)/C(=C/c3ccc(SCc4ccc(Cl)cc4)o3)SC2=S)c1 ZINC000020324949 555773004 /nfs/dbraw/zinc/77/30/04/555773004.db2.gz DXHXIRUMZCUQMQ-UNOMPAQXSA-N 0 0 474.028 6.640 50 10 JKCARN CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(OC)cc2)cc1 ZINC000020529086 555794076 /nfs/dbraw/zinc/79/40/76/555794076.db2.gz SZGUWLDVMTURRF-JVQXZJFYSA-N 0 0 462.634 5.450 50 10 biogenic JKCARN Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)c3cc(C)n(-c4ccc(C)c(C)c4)c3C)n2)n1 ZINC000014357398 555796683 /nfs/dbraw/zinc/79/66/83/555796683.db2.gz XLQIJCBJPHPGOX-UHFFFAOYSA-N 0 0 490.991 5.602 50 10 JKCARN Cc1cc(C(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000014361481 555799528 /nfs/dbraw/zinc/79/95/28/555799528.db2.gz FOKSPJWAINMSTC-UHFFFAOYSA-N 0 0 463.574 5.198 50 10 JKCARN Cc1cc(CN(C(=O)Nc2cccc3c2CCCC3)C2CCCCC2)c(C)n1-c1ccc(Cl)cc1 ZINC000020579204 555833986 /nfs/dbraw/zinc/83/39/86/555833986.db2.gz GSXWHOHXOKKIPS-UHFFFAOYSA-N 0 0 490.091 7.993 50 10 JKCARN CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)N(Cc2ccccc2)c2ccccc2)C1=O ZINC000011859681 555839197 /nfs/dbraw/zinc/83/91/97/555839197.db2.gz MERAFQNEXKHKTJ-MYWKWTIGSA-N 0 0 484.646 6.068 50 10 JKCARN COc1ccc2c(c1)S[C@@H](c1ccc(F)c(F)c1)CCN2Cc1cc(OC)c(O)c(OC)c1 ZINC000014998778 555843310 /nfs/dbraw/zinc/84/33/10/555843310.db2.gz LWFVDQGNCVBZKP-HSZRJFAPSA-N 0 0 473.541 5.940 50 10 JKCARN CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(C[N@@H+]2CCC[C@@H](c3cccnc3)C2)c1[O-] ZINC000011867323 555844195 /nfs/dbraw/zinc/84/41/95/555844195.db2.gz MPNBYOPYBMAXEQ-LJQANCHMSA-N 0 0 461.587 5.268 50 10 JKCARN CN(C)c1ccc([C@H](CNC(=O)c2ccccc2C(F)(F)F)N2CCc3ccccc32)cc1 ZINC000020604019 555844677 /nfs/dbraw/zinc/84/46/77/555844677.db2.gz NMHBRZQMPDORMH-DEOSSOPVSA-N 0 0 453.508 5.305 50 10 JKCARN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C(C)C)oc2c(C[N@@H+]2CCCC[C@H]2C)c1[O-] ZINC000011869519 555845922 /nfs/dbraw/zinc/84/59/22/555845922.db2.gz IUJXAJIMXMCGJP-GOSISDBHSA-N 0 0 473.617 6.113 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000015010743 555853957 /nfs/dbraw/zinc/85/39/57/555853957.db2.gz NPHFKIPIAQKUCL-JLPGSUDCSA-N 0 0 479.598 5.857 50 10 JKCARN O=C1/C(=C/c2ccc(OCc3cccc(F)c3)c(Cl)c2)SC(=S)N1Cc1cccnc1 ZINC000015010790 555853999 /nfs/dbraw/zinc/85/39/99/555853999.db2.gz XQWOCBOCRCBSPT-NHDPSOOVSA-N 0 0 470.978 5.855 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(CCOC)C2=O)cc(Cl)c1OCc1ccccc1F ZINC000015010776 555854037 /nfs/dbraw/zinc/85/40/37/555854037.db2.gz MGDGATQEXAPGBV-UNOMPAQXSA-N 0 0 481.998 5.304 50 10 JKCARN CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1Oc1nc(Cl)ncc1F ZINC000015018749 555859371 /nfs/dbraw/zinc/85/93/71/555859371.db2.gz AVQGWNMTGGQPGU-BOPFTXTBSA-N 0 0 452.873 5.266 50 10 JKCARN O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2)c1ccc(Cl)cc1 ZINC000015162999 555881387 /nfs/dbraw/zinc/88/13/87/555881387.db2.gz WDBJJXLNDUZKFB-XLGIIRLISA-N 0 0 478.375 6.860 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000022185099 555882620 /nfs/dbraw/zinc/88/26/20/555882620.db2.gz TZLXJVGHIKVASQ-WOJGMQOQSA-N 0 0 451.972 5.678 50 10 JKCARN O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@@H]21 ZINC000015218470 555884856 /nfs/dbraw/zinc/88/48/56/555884856.db2.gz XEDPWZUJSGAHKG-ZRCGQRJVSA-N 0 0 464.790 7.160 50 10 JKCARN CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000012017109 555884908 /nfs/dbraw/zinc/88/49/08/555884908.db2.gz VBNDEWFHVMGQFC-LYBHJNIJSA-N 0 0 494.682 5.158 50 10 JKCARN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCC(=O)N(Cc2ccccc2)C(C)(C)C)C1=O ZINC000012017094 555884939 /nfs/dbraw/zinc/88/49/39/555884939.db2.gz UMUKHBDXPXSFLI-NSESQLPSSA-N 0 0 478.683 6.052 50 10 JKCARN CN(C)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 ZINC000015224664 555886091 /nfs/dbraw/zinc/88/60/91/555886091.db2.gz DZGBIOKDKSIMLM-UPVQGACJSA-N 0 0 482.809 6.411 50 10 JKCARN Cc1cccc(C)c1OCCOc1c(Cl)cc(Cl)cc1/C=C1\SC(=S)N(C)C1=O ZINC000022228911 555887620 /nfs/dbraw/zinc/88/76/20/555887620.db2.gz IWZYVCXAKDXIDE-YVLHZVERSA-N 0 0 468.427 5.899 50 10 JKCARN O=C1/C(=C\c2nc3ccccc3c(=O)n2Cc2ccccc2)c2ccccc2N1Cc1ccccc1 ZINC000015228592 555888111 /nfs/dbraw/zinc/88/81/11/555888111.db2.gz CEOSEFSRTWITAE-XHPQRKPJSA-N 0 0 469.544 5.532 50 10 JKCARN O=C(N[C@@H](Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 ZINC000015229496 555888717 /nfs/dbraw/zinc/88/87/17/555888717.db2.gz ZRZLDLJTINYDLF-RIFNKFLMSA-N 0 0 482.198 7.294 50 10 JKCARN N=C1/C(=C/c2ccc(OCc3ccccc3[N+](=O)[O-])cc2)C(=O)N=C2SC(Cc3ccccc3)=NN21 ZINC000022241587 555895534 /nfs/dbraw/zinc/89/55/34/555895534.db2.gz 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CCc1ccc(OCCCOc2c(Cl)cc(/C=C3\SC(=S)N(C)C3=O)cc2Cl)cc1 ZINC000022309838 555920007 /nfs/dbraw/zinc/92/00/07/555920007.db2.gz HKMJKWFYVNKREE-UYRXBGFRSA-N 0 0 482.454 6.235 50 10 JKCARN O=C(Oc1cccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c1)c1ccc(Cl)cc1 ZINC000022497100 555930565 /nfs/dbraw/zinc/93/05/65/555930565.db2.gz INVSCZVQVJRWOT-UNOMPAQXSA-N 0 0 455.944 5.554 50 10 JKCARN C(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)c1ccc(N2CCOCC2)cc1 ZINC000012311629 555949855 /nfs/dbraw/zinc/94/98/55/555949855.db2.gz KRTZOJGLXRZFOA-UHFFFAOYSA-N 0 0 455.608 6.332 50 10 JKCARN CCOC(=O)CN1[C@H](c2ccccc2O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000012311685 555950217 /nfs/dbraw/zinc/95/02/17/555950217.db2.gz XYBDVWYCNDIFCS-BJKOFHAPSA-N 0 0 467.363 5.234 50 10 JKCARN CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc(C)c(C)c3)c(OC)c2)SC1=S ZINC000012318386 555950914 /nfs/dbraw/zinc/95/09/14/555950914.db2.gz PFQXPUNWDPXKIQ-PXLXIMEGSA-N 0 0 457.617 5.381 50 10 JKCARN Cc1oc(-c2ccc(C(=O)NCc3ccc(N(C)C)cc3)cc2)nc1COc1ccc(C)cc1 ZINC000015682158 555951539 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/nfs/dbraw/zinc/00/88/02/556008802.db2.gz ILAPWFQFVOTERD-QJOMJCCJSA-N 0 0 463.580 5.559 50 10 JKCARN Cc1ccccc1C1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4ccccc4F)cc3)C2=N)S1 ZINC000015837930 556021300 /nfs/dbraw/zinc/02/13/00/556021300.db2.gz QHPDHRRHEPBHAF-JRUOFFEZSA-N 0 0 470.529 5.381 50 10 JKCARN COc1ccc2c(C)cc(S[C@@H](C)C(=O)c3cc(C)n(-c4ccc(OC(F)F)cc4)c3C)nc2c1 ZINC000012546755 556023121 /nfs/dbraw/zinc/02/31/21/556023121.db2.gz IFCUIORKGINIGK-SFHVURJKSA-N 0 0 496.579 6.924 50 10 JKCARN Cc1cc(C(=O)CSc2ncnc3scc(-c4ccccc4)c32)c(C)n1-c1ccc2c(c1)OCO2 ZINC000012546940 556023510 /nfs/dbraw/zinc/02/35/10/556023510.db2.gz HXIMLGNTSKLFBQ-UHFFFAOYSA-N 0 0 499.617 6.470 50 10 JKCARN Cc1ccccc1C1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C2=N)S1 ZINC000015855860 556023982 /nfs/dbraw/zinc/02/39/82/556023982.db2.gz UUJVCOLNBFUATL-HGMBWOCJSA-N 0 0 497.536 5.150 50 10 JKCARN CCN1C(=O)/C(=C\c2cc(OC)c(OCc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)SC1=S ZINC000015856152 556024197 /nfs/dbraw/zinc/02/41/97/556024197.db2.gz OKUKEIYMEVNFSJ-RQZCQDPDSA-N 0 0 499.397 5.710 50 10 JKCARN O=C1/C(=C\c2ccc(OCCCOc3ccccc3)cc2)SC(=S)N1Cc1ccccc1 ZINC000015856195 556024260 /nfs/dbraw/zinc/02/42/60/556024260.db2.gz AAAZUDMRBMIDOO-HKOYGPOVSA-N 0 0 461.608 5.936 50 10 JKCARN O=C1/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)SC(=S)N1c1ccccc1 ZINC000015856470 556024609 /nfs/dbraw/zinc/02/46/09/556024609.db2.gz RUYMODACNLIICP-FYJGNVAPSA-N 0 0 482.970 6.233 50 10 JKCARN COc1cccc(OCCCOc2c(Cl)cc(/C=C3/SC(=S)N(C)C3=O)cc2OC)c1 ZINC000015857290 556024843 /nfs/dbraw/zinc/02/48/43/556024843.db2.gz TYGMFPCQASOAGE-XDHOZWIPSA-N 0 0 480.007 5.036 50 10 JKCARN COc1cccc(OCCCOc2ccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)cc2)c1 ZINC000015857201 556024924 /nfs/dbraw/zinc/02/49/24/556024924.db2.gz PVJAUVRTTRHVTC-JJIBRWJFSA-N 0 0 477.607 5.949 50 10 JKCARN O=C(OCCOc1ccc(Cl)cc1Cl)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000012549246 556028861 /nfs/dbraw/zinc/02/88/61/556028861.db2.gz ISJICGCRLHKKIE-UHFFFAOYSA-N 0 0 475.711 5.658 50 10 JKCARN CN(C)c1ccc(CNC(=O)CC2CCN(C(=O)c3ccc4nc(-c5ccccc5)oc4c3)CC2)cc1 ZINC000015869808 556049313 /nfs/dbraw/zinc/04/93/13/556049313.db2.gz TUNAEGYKRLGJMH-UHFFFAOYSA-N 0 0 496.611 5.120 50 10 JKCARN O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)Nc1ccccc1Oc1ccccc1 ZINC000012563335 556058304 /nfs/dbraw/zinc/05/83/04/556058304.db2.gz TVKHJZYOFYYYDD-UHFFFAOYSA-N 0 0 477.472 5.050 50 10 JKCARN COc1ccc(N2CCN(c3cc(C(=O)N[C@@H]4C[C@H](C)CC(C)(C)C4)c4ccccc4n3)CC2)cc1 ZINC000023441910 556060599 /nfs/dbraw/zinc/06/05/99/556060599.db2.gz WGKPUFMMGZRZJX-FCHUYYIVSA-N 0 0 486.660 5.515 50 10 JKCARN COc1ccc(N2CCN(c3cc(C(=O)N[C@@H]4C[C@@H](C)CC(C)(C)C4)c4ccccc4n3)CC2)cc1 ZINC000023441905 556060614 /nfs/dbraw/zinc/06/06/14/556060614.db2.gz WGKPUFMMGZRZJX-FGZHOGPDSA-N 0 0 486.660 5.515 50 10 JKCARN COc1ccc(N2CCN(c3cc(C(=O)N[C@H]4C[C@H](C)CC(C)(C)C4)c4ccccc4n3)CC2)cc1 ZINC000023441913 556060648 /nfs/dbraw/zinc/06/06/48/556060648.db2.gz WGKPUFMMGZRZJX-VXKWHMMOSA-N 0 0 486.660 5.515 50 10 JKCARN CCOC(=O)C1CCN(C(=O)CCc2ccc(-c3ccc(Cl)cc3)n2-c2ccc(OC)cc2)CC1 ZINC000023444278 556061761 /nfs/dbraw/zinc/06/17/61/556061761.db2.gz QQBCPGHKUXYRKD-UHFFFAOYSA-N 0 0 495.019 5.541 50 10 JKCARN Cc1cc(C2=NNC(=Nc3cc(C(F)(F)F)ccc3Cl)SC2)c(C)n1-c1ccc(C)cc1 ZINC000012565241 556062162 /nfs/dbraw/zinc/06/21/62/556062162.db2.gz SWGALQDCLZCRPT-UHFFFAOYSA-N 0 0 476.955 6.994 50 10 JKCARN CCOC(=O)[C@H](NC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(SC)cc1)C(C)C ZINC000023446383 556062855 /nfs/dbraw/zinc/06/28/55/556062855.db2.gz FKLOFUORRGKMDU-HHHXNRCGSA-N 0 0 494.657 5.511 50 10 JKCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(OCC(C)C)cc1 ZINC000012574373 556074545 /nfs/dbraw/zinc/07/45/45/556074545.db2.gz VRRBGVRHQVKREE-MTDXEUNCSA-N 0 0 476.580 6.380 50 10 JKCARN Cc1cc(C(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)c(C)n1-c1ccccc1 ZINC000023483043 556075090 /nfs/dbraw/zinc/07/50/90/556075090.db2.gz HURRSOPLDDHOFK-IBGZPJMESA-N 0 0 477.609 5.412 50 10 JKCARN 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COc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)SC2=S)cc1 ZINC000027499098 556281186 /nfs/dbraw/zinc/28/11/86/556281186.db2.gz ZLWPFQYGVOOUED-YBFXNURJSA-N 0 0 472.931 5.923 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3ccccc3F)N=C2c2ccc(Br)cc2)cc1 ZINC000027520827 556283683 /nfs/dbraw/zinc/28/36/83/556283683.db2.gz MKCNCCPUYFDGGP-STZFKDTASA-N 0 0 451.295 5.431 50 10 JKCARN CCN(CC)c1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc1 ZINC000018089148 556286231 /nfs/dbraw/zinc/28/62/31/556286231.db2.gz KDWPXBAHHVCUNV-SDHSZQHLSA-N 0 0 475.976 5.237 50 10 JKCARN Cc1cc(C=C2SC(=S)NC2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000027527670 556289333 /nfs/dbraw/zinc/28/93/33/556289333.db2.gz NAGQPFSBFSLRIW-ZDLGFXPLSA-N 0 0 452.517 5.519 50 10 JKCARN Cc1ccc(Cn2cc(/C=C3/SC(=S)N(c4ccc(C)cc4)C3=O)c3ccccc32)cc1 ZINC000027527896 556289602 /nfs/dbraw/zinc/28/96/02/556289602.db2.gz AOHIHYZGXXIOGH-MFKUBSTISA-N 0 0 454.620 6.712 50 10 JKCARN O=C1/C(=C/c2ccc(O)cc2)C(CSc2ccc(Cl)cc2)=NN1c1nc2ccccc2s1 ZINC000027534727 556294236 /nfs/dbraw/zinc/29/42/36/556294236.db2.gz OIWMXPDESGIVNL-CPNJWEJPSA-N 0 0 477.998 6.234 50 10 JKCARN Cc1ccc(C)c(OCCOc2ccc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)cc2)c1 ZINC000027549562 556295713 /nfs/dbraw/zinc/29/57/13/556295713.db2.gz OCOMNLUGGBZOAH-NKFJNAIASA-N 0 0 462.575 5.036 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4[C@H](C)CC)cc3)C2=N)S1 ZINC000027549607 556296167 /nfs/dbraw/zinc/29/61/67/556296167.db2.gz UBDWAVHVHDIFKT-SZPDWRDPSA-N 0 0 476.602 5.687 50 10 JKCARN CC(=O)NCCCc1ccc(C(=O)CSc2ncc(-c3ccc(-c4ccccc4)cc3)n2C)cc1 ZINC000013098425 556297157 /nfs/dbraw/zinc/29/71/57/556297157.db2.gz FQTDHJIWHMBDHY-UHFFFAOYSA-N 0 0 483.637 5.798 50 10 JKCARN Cc1ccc(C(C)C)c(OCCCn2cc(/C=C3/C(=N)N4C=CSC4=NC3=O)c3ccccc32)c1 ZINC000027572638 556299171 /nfs/dbraw/zinc/29/91/71/556299171.db2.gz MFWYHBMGTLOSBV-AQQGHWPGSA-N 0 0 484.625 6.319 50 10 JKCARN COc1ccc(C2=NN(C(=O)c3cccc(Br)c3)[C@H](c3ccccc3O)C2)cc1 ZINC000027904321 556309501 /nfs/dbraw/zinc/30/95/01/556309501.db2.gz TZZWHOPHVMIFJG-NRFANRHFSA-N 0 0 451.320 5.155 50 10 JKCARN O=C(CCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)Nc1nc(-c2cccs2)ns1 ZINC000027987567 556310950 /nfs/dbraw/zinc/31/09/50/556310950.db2.gz MINPLVWRBOFFRM-GXDHUFHOSA-N 0 0 493.060 5.150 50 10 JKCARN Cc1cc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3)n2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000013112369 556313427 /nfs/dbraw/zinc/31/34/27/556313427.db2.gz MKBSPXRTZZKSFN-UHFFFAOYSA-N 0 0 462.487 5.107 50 10 JKCARN Cc1cc(C2=NNC(=Nc3ccc(SC(F)F)cc3)SC2)c(C)n1-c1ccc(F)cc1 ZINC000013114638 556320090 /nfs/dbraw/zinc/32/00/90/556320090.db2.gz KEQKAMPROKSFNZ-UHFFFAOYSA-N 0 0 460.550 6.467 50 10 JKCARN CN(C)c1ccc(CN(C(=O)c2cc(-c3ccc(Br)cc3)on2)c2ccccn2)cc1 ZINC000028292513 556328867 /nfs/dbraw/zinc/32/88/67/556328867.db2.gz OMYOBIBUHZJYNJ-UHFFFAOYSA-N 0 0 477.362 5.412 50 10 JKCARN COc1cc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)ccc1OC(=O)c1ccco1 ZINC000013125718 556340816 /nfs/dbraw/zinc/34/08/16/556340816.db2.gz QJSUVWFAZKIRJP-WQRHYEAKSA-N 0 0 470.403 5.332 50 10 JKCARN CN(C)c1ccc(/C=C/C2N(Cc3ccc(Cl)cc3)CCN2Cc2ccc(Cl)cc2)cc1 ZINC000019320303 556341234 /nfs/dbraw/zinc/34/12/34/556341234.db2.gz CGPAPLGAQPLKGA-CXUHLZMHSA-N 0 0 466.456 6.417 50 10 JKCARN Cc1cc(C(=O)COC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c(C)n1-c1ccccc1 ZINC000013129312 556351799 /nfs/dbraw/zinc/35/17/99/556351799.db2.gz WAKLRMOJLPMITF-UHFFFAOYSA-N 0 0 475.545 5.278 50 10 JKCARN COc1ccc2c(CC(=O)O[C@H](C)C(=O)c3cc(C)n(-c4ccc(OC(F)F)cc4)c3C)coc2c1 ZINC000013129461 556352443 /nfs/dbraw/zinc/35/24/43/556352443.db2.gz OEECZUJUBLDDKQ-QGZVFWFLSA-N 0 0 497.494 5.807 50 10 JKCARN COc1ccc(N2CCN(c3cc(-c4ccccc4)c4cc5c(cc4n3)OCCO5)CC2)cc1 ZINC000013129819 556354009 /nfs/dbraw/zinc/35/40/09/556354009.db2.gz ORFAYVVQGIBVHU-UHFFFAOYSA-N 0 0 453.542 5.008 50 10 JKCARN COc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4CCCC[C@H]4C)c3oc2C(F)(F)F)cc1 ZINC000019596414 556356340 /nfs/dbraw/zinc/35/63/40/556356340.db2.gz ZTUCLIOXFQERGZ-CQSZACIVSA-N 0 0 463.452 5.693 50 10 biogenic JKCARN Cc1cc(C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000013133737 556359869 /nfs/dbraw/zinc/35/98/69/556359869.db2.gz SUUMFZOIPYTVOY-UHFFFAOYSA-N 0 0 492.309 6.207 50 10 JKCARN CC(C)(C)c1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCCC4)c3oc2C(F)(F)F)cc1 ZINC000019789755 556369947 /nfs/dbraw/zinc/36/99/47/556369947.db2.gz UHRRDZJUZYVRPH-UHFFFAOYSA-N 0 0 461.480 6.203 50 10 biogenic JKCARN CCCC[NH+](CCCC)Cc1c([O-])ccc2c(=O)c(Oc3ccc(OC)cc3)c(C(F)(F)F)oc21 ZINC000019789775 556370006 /nfs/dbraw/zinc/37/00/06/556370006.db2.gz CPEFQCYOBCNXHJ-UHFFFAOYSA-N 0 0 493.522 6.721 50 10 biogenic JKCARN CC[C@@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(=O)c(Oc3ccc(OC)cc3)c(C(F)(F)F)oc21 ZINC000019789767 556370049 /nfs/dbraw/zinc/37/00/49/556370049.db2.gz SIPYLGLFKQBYQJ-OAHLLOKOSA-N 0 0 477.479 6.083 50 10 JKCARN N=C1/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N=C2SC(c3ccccc3)=NN21 ZINC000030684056 556370235 /nfs/dbraw/zinc/37/02/35/556370235.db2.gz FPGHIIVHSGQDAH-HFUGBDTNSA-N 0 0 467.337 5.921 50 10 JKCARN CC[N@H+](Cc1c([O-])ccc2c(=O)c(Oc3cccc(C)c3)c(C(F)(F)F)oc21)C1CCCCC1 ZINC000019791773 556371042 /nfs/dbraw/zinc/37/10/42/556371042.db2.gz PXJGSCNUKJPYMO-UHFFFAOYSA-N 0 0 475.507 6.773 50 10 JKCARN CC[N@H+](Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(Oc3cccc(C)c3)c(C(F)(F)F)oc21 ZINC000019793051 556372289 /nfs/dbraw/zinc/37/22/89/556372289.db2.gz AWTZRHOZASRJPY-UHFFFAOYSA-N 0 0 483.486 6.640 50 10 JKCARN CCc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4CCCC[C@H]4C)c3oc2C(F)(F)F)cc1 ZINC000019793041 556372325 /nfs/dbraw/zinc/37/23/25/556372325.db2.gz SXYIMVLWLYSQAP-OAHLLOKOSA-N 0 0 461.480 6.247 50 10 JKCARN Cc1cc(C)cc(Oc2c(=O)c3ccc([O-])c(C[N@H+]4CCC[C@@H](C)C4)c3oc2C(F)(F)F)c1 ZINC000019793073 556372389 /nfs/dbraw/zinc/37/23/89/556372389.db2.gz WIRICJGDVHQDQE-CQSZACIVSA-N 0 0 461.480 6.158 50 10 JKCARN CCOc1ccccc1Oc1c(=O)c2ccc([O-])c(C[N@@H+]3CCC[C@H](C)C3)c2oc1C(F)(F)F ZINC000019793182 556372599 /nfs/dbraw/zinc/37/25/99/556372599.db2.gz RQBLCUFRGDRTIN-HNNXBMFYSA-N 0 0 477.479 5.940 50 10 JKCARN CCC[NH+](CCC)Cc1c([O-])ccc2c(=O)c(Oc3cc(C)ccc3C)c(C(F)(F)F)oc21 ZINC000019793128 556372615 /nfs/dbraw/zinc/37/26/15/556372615.db2.gz DBAQJLLZBWUBQK-UHFFFAOYSA-N 0 0 463.496 6.549 50 10 JKCARN Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(C[N@H+](C)Cc4ccccc4)c3oc2C(F)(F)F)c1 ZINC000019793133 556372686 /nfs/dbraw/zinc/37/26/86/556372686.db2.gz UEEFFHNBVYNBKL-UHFFFAOYSA-N 0 0 483.486 6.559 50 10 JKCARN CCOc1ccccc1Oc1c(=O)c2ccc([O-])c(C[N@H+](C)Cc3ccccc3)c2oc1C(F)(F)F ZINC000019793186 556373088 /nfs/dbraw/zinc/37/30/88/556373088.db2.gz LHUPCFFLUCJBCV-UHFFFAOYSA-N 0 0 499.485 6.340 50 10 JKCARN CCCc1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCCCCC4)c3oc2C(F)(F)F)cc1 ZINC000019793909 556373520 /nfs/dbraw/zinc/37/35/20/556373520.db2.gz CCQGLQKIDSHUCD-UHFFFAOYSA-N 0 0 475.507 6.638 50 10 JKCARN Cc1ccc(Sc2ccc(/C=C3/C(=N)N4N=C(COc5ccccc5)SC4=NC3=O)o2)cc1 ZINC000030819175 556374802 /nfs/dbraw/zinc/37/48/02/556374802.db2.gz NUSVLIZKWBROPR-HRXHUYTNSA-N 0 0 474.567 5.437 50 10 JKCARN Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1 ZINC000019799706 556376478 /nfs/dbraw/zinc/37/64/78/556376478.db2.gz AABZVDZGZXCECO-JCMHNJIXSA-N 0 0 481.620 5.164 50 10 JKCARN CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S ZINC000019800483 556377508 /nfs/dbraw/zinc/37/75/08/556377508.db2.gz JFLWPMOKXMFWHF-CPNJWEJPSA-N 0 0 450.545 5.059 50 10 JKCARN COc1cc(/C=C2/SC(=S)N([C@@H](C)c3ccccc3)C2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000031829167 556408298 /nfs/dbraw/zinc/40/82/98/556408298.db2.gz LSGMKAKMVUYTFW-MRSJDWDVSA-N 0 0 489.618 6.185 50 10 JKCARN CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(F)(F)F)c4)N=C3C)o2)cc1 ZINC000032099514 556416016 /nfs/dbraw/zinc/41/60/16/556416016.db2.gz XAQDXWMQLWZSNH-STZFKDTASA-N 0 0 468.431 5.948 50 10 JKCARN O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(F)cc1)N2 ZINC000032181055 556433118 /nfs/dbraw/zinc/43/31/18/556433118.db2.gz UIFQIGFSWLCTRZ-LGVFNWMJSA-N 0 0 488.506 6.472 50 10 JKCARN CCOc1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4cccc5ccccc54)cc3[C@@H]3C=CC[C@H]32)cc1 ZINC000032180817 556433197 /nfs/dbraw/zinc/43/31/97/556433197.db2.gz SSUTWCJPVAAKNR-MQNCWCGJSA-N 0 0 496.632 6.866 50 10 JKCARN CCc1cc2c(oc(=O)c3cnc4c(sc5nc(C)cc(C)c54)c32)c(C[NH+]2CCC(C)CC2)c1[O-] ZINC000032501415 556436985 /nfs/dbraw/zinc/43/69/85/556436985.db2.gz YXIWZUYAVIEPAI-UHFFFAOYSA-N 0 0 487.625 6.221 50 10 JKCARN CCOc1ccc(NC(=O)CCCCCN2C(=O)/C(=C\c3cccs3)SC2=S)cc1 ZINC000032694313 556471783 /nfs/dbraw/zinc/47/17/83/556471783.db2.gz STQLGLNBQVDUCG-XDJHFCHBSA-N 0 0 460.646 5.547 50 10 JKCARN COc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)N3CCCc4ccccc43)C2=O)cc1 ZINC000032701746 556471962 /nfs/dbraw/zinc/47/19/62/556471962.db2.gz PCBLGORECWHMJD-PTGBLXJZSA-N 0 0 480.655 5.436 50 10 JKCARN CCN1C(=O)/C(=C/C=C2\N(Cc3ccccc3)c3ccccc3N2c2ccccc2)SC1=S ZINC000032916714 556541054 /nfs/dbraw/zinc/54/10/54/556541054.db2.gz FWZXDTMQXAUZFO-KGOJTIBSSA-N 0 0 469.635 6.450 50 10 JKCARN O=C(N[C@@H](c1cccs1)c1ccc(F)cc1)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000032932305 556547253 /nfs/dbraw/zinc/54/72/53/556547253.db2.gz ZMGNUAOGLLRBFK-HSZRJFAPSA-N 0 0 475.928 5.835 50 10 JKCARN COc1ccc(C(=O)N[C@H](c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000006397379 562937238 /nfs/dbraw/zinc/93/72/38/562937238.db2.gz XXIXVRIIZYQKQQ-OAQYLSRUSA-N 0 0 453.325 5.775 50 10 JKCARN COC(=O)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000008674147 562950495 /nfs/dbraw/zinc/95/04/95/562950495.db2.gz WZTTWNGEAPTPCC-PPJWLVRDSA-N 0 0 474.582 5.409 50 10 JKCARN COc1ccc(/C=C2/C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)cc1 ZINC000008687289 562953330 /nfs/dbraw/zinc/95/33/30/562953330.db2.gz ZEYXCCSWBFPEMV-XSFVSMFZSA-N 0 0 492.025 6.537 50 10 JKCARN CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCc1ccc(O)c(O)c1 ZINC000008860434 562955183 /nfs/dbraw/zinc/95/51/83/562955183.db2.gz HXJMZRVSTICUKC-KUBAVDMBSA-N 0 0 463.662 7.234 50 10 JKCARN CCOC(=O)CN1[C@@H](c2ccccc2O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000055453965 563206026 /nfs/dbraw/zinc/20/60/26/563206026.db2.gz XYBDVWYCNDIFCS-ZEQRLZLVSA-N 0 0 467.363 5.234 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(CC)cc3)=N[C@@H](c3ccc(Br)cc3)N2)c1O ZINC000053363197 569588260 /nfs/dbraw/zinc/58/82/60/569588260.db2.gz HOQXQFPEROEFRD-JYFHCDHNSA-N 0 0 479.418 6.338 50 10 JKCARN Oc1ccc(Cl)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2ccc(Br)cc2)N1 ZINC000053363270 569588277 /nfs/dbraw/zinc/58/82/77/569588277.db2.gz LNGMKWBKWIUQDO-XXBNENTESA-N 0 0 485.765 5.759 50 10 JKCARN Oc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000053363006 569588281 /nfs/dbraw/zinc/58/82/81/569588281.db2.gz DWIJVJRJHVJEJQ-IFMALSPDSA-N 0 0 486.207 6.140 50 10 JKCARN CCOc1ccc(C2=N[C@@H](c3ccc(Br)cc3)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053363106 569588283 /nfs/dbraw/zinc/58/82/83/569588283.db2.gz TZIHXGAVEHTNEL-LADGPHEKSA-N 0 0 485.809 6.429 50 10 JKCARN Oc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=N[C@H](c2ccc(Br)cc2)N1 ZINC000053363013 569588300 /nfs/dbraw/zinc/58/83/00/569588300.db2.gz DWIJVJRJHVJEJQ-UNMCSNQZSA-N 0 0 486.207 6.140 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(Br)cc3)=N[C@H](c3ccc(F)cc3)N2)c1O ZINC000053363047 569588307 /nfs/dbraw/zinc/58/83/07/569588307.db2.gz SZHSVUBFUZCZAE-URXFXBBRSA-N 0 0 469.354 5.915 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(Br)cc3)=N[C@H](c3ccc(C)cc3)N2)c1O ZINC000053362982 569588310 /nfs/dbraw/zinc/58/83/10/569588310.db2.gz HQWNHYNDDDJRAE-DHLKQENFSA-N 0 0 465.391 6.084 50 10 JKCARN CCOc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)N[C@H](c3cccc(OCC)c3O)C2)cc1 ZINC000053363093 569588326 /nfs/dbraw/zinc/58/83/26/569588326.db2.gz UWHPGCSFTIPPCC-JYFHCDHNSA-N 0 0 450.966 6.066 50 10 JKCARN Oc1ccccc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2cccc(Br)c2)N1 ZINC000053363586 569588368 /nfs/dbraw/zinc/58/83/68/569588368.db2.gz ZOKGUESDWSSFEN-CVDCTZTESA-N 0 0 451.320 5.106 50 10 JKCARN Oc1ccccc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2cccc(Br)c2)N1 ZINC000053363585 569588386 /nfs/dbraw/zinc/58/83/86/569588386.db2.gz ZOKGUESDWSSFEN-XXBNENTESA-N 0 0 451.320 5.106 50 10 JKCARN COC(=O)c1ccc([C@H]2N=C(c3ccc(Br)cc3)C[C@@H](c3ccccc3O)N2)cc1 ZINC000053363554 569588399 /nfs/dbraw/zinc/58/83/99/569588399.db2.gz KKPYRESIVVTHNI-GMAHTHKFSA-N 0 0 465.347 5.164 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3cccc(Br)c3)=N[C@H](c3ccc(C)cc3)N2)c1O ZINC000053363397 569588408 /nfs/dbraw/zinc/58/84/08/569588408.db2.gz RLCOBVXXSWUARP-DHLKQENFSA-N 0 0 465.391 6.084 50 10 JKCARN COc1ccc([C@H]2N=C(c3cccc(OC)c3)C[C@@H](c3cc(Br)ccc3O)N2)cc1 ZINC000053363325 569588452 /nfs/dbraw/zinc/58/84/52/569588452.db2.gz ZKOUYPLEYKQGGI-UPVQGACJSA-N 0 0 467.363 5.394 50 10 JKCARN CCOc1ccc(C2=N[C@@H](c3cccc(Br)c3)N[C@@H](c3ccccc3O)C2)cc1 ZINC000053363564 569588476 /nfs/dbraw/zinc/58/84/76/569588476.db2.gz MNJWOCXESPCLEL-ISKFKSNPSA-N 0 0 451.364 5.776 50 10 JKCARN Oc1ccc(Cl)cc1[C@H]1CC(c2ccc(Cl)cc2)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000053363635 569588637 /nfs/dbraw/zinc/58/86/37/569588637.db2.gz LLYQNELCWNGVJI-IFMALSPDSA-N 0 0 476.201 6.684 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(Cl)cc3)=N[C@H](c3ccc(Br)cc3)N2)c1O ZINC000053363954 569588650 /nfs/dbraw/zinc/58/86/50/569588650.db2.gz BTXYNUGNNBBHNM-QPPBQGQZSA-N 0 0 485.809 6.429 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(CC)cc3)=N[C@@H](c3ccc(Cl)cc3Cl)N2)c1O ZINC000053364012 569588653 /nfs/dbraw/zinc/58/86/53/569588653.db2.gz DBCFBPGYIPSAIY-JYFHCDHNSA-N 0 0 469.412 6.883 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3cccc(F)c3)N[C@@H](c3cc(Br)ccc3O)C2)cc1 ZINC000053363763 569588681 /nfs/dbraw/zinc/58/86/81/569588681.db2.gz IAZBILTUMBYJHA-VWNXMTODSA-N 0 0 469.354 5.915 50 10 JKCARN Oc1ccc(Cl)cc1[C@@H]1CC(c2ccc(Cl)cc2)=N[C@H](c2ccc(Br)cc2)N1 ZINC000053363641 569588685 /nfs/dbraw/zinc/58/86/85/569588685.db2.gz LLYQNELCWNGVJI-UNMCSNQZSA-N 0 0 476.201 6.684 50 10 JKCARN CCc1ccc(C2=N[C@@H](c3ccc(C(=O)OC)cc3)N[C@@H](c3cc(Br)ccc3O)C2)cc1 ZINC000053363597 569588690 /nfs/dbraw/zinc/58/86/90/569588690.db2.gz ZGXBJRLLKXUMIV-ILBGXUMGSA-N 0 0 493.401 5.726 50 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KYPGTHLRKAFHMT-MSYYJCCKSA-N 0 0 473.646 6.417 50 10 JKCARN CCN(CC)c1ccc(CNC(=O)c2cccc(-c3cnc(NC4CCCCC4)nc3)c2)cc1 ZINC000065025811 569650971 /nfs/dbraw/zinc/65/09/71/569650971.db2.gz ZHBCFUZJOOWCJR-UHFFFAOYSA-N 0 0 457.622 5.664 50 10 JKCARN CCOC(=O)c1ccc(-c2ccc(/C=C3/C=C(c4ccccc4)N(c4ccc(F)c(C)c4)C3=O)o2)cc1 ZINC000034713518 569651372 /nfs/dbraw/zinc/65/13/72/569651372.db2.gz FJYLLQFVDDCJSA-MOHJPFBDSA-N 0 0 493.534 7.042 50 10 JKCARN CN(C)c1ccc(CNC(=O)c2ccc(-c3c(-c4ccc(F)cc4)ncn3C3CCCCC3)o2)cc1 ZINC000065055141 569653969 /nfs/dbraw/zinc/65/39/69/569653969.db2.gz PNYMPODOIBQCAL-UHFFFAOYSA-N 0 0 486.591 6.450 50 10 JKCARN CCCOc1ccc(CNC(=O)c2ncoc2-c2ccccc2C(=O)N(CC)c2ccccc2)cc1 ZINC000065080372 569659431 /nfs/dbraw/zinc/65/94/31/569659431.db2.gz XLRGKOVUKGFNLS-UHFFFAOYSA-N 0 0 483.568 5.727 50 10 JKCARN Cc1ccc(Sc2ccc(/C=C3\C(=N)N4N=C(CCC5CCCCC5)SC4=NC3=O)o2)cc1 ZINC000035127043 569675326 /nfs/dbraw/zinc/67/53/26/569675326.db2.gz RLRPYQWCXXWDMB-SUYASHRRSA-N 0 0 478.643 6.719 50 10 JKCARN COc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C(F)(F)F)ccc1OC(=O)c1ccco1 ZINC000066307816 569677159 /nfs/dbraw/zinc/67/71/59/569677159.db2.gz OXRYURGLEODUOD-WJDWOHSUSA-N 0 0 490.821 5.509 50 10 JKCARN CSc1ccc(-n2c(-c3ccc(Br)cc3)cc3c2C[C@H](c2ccccc2)CC3=O)cc1 ZINC000035238110 569678589 /nfs/dbraw/zinc/67/85/89/569678589.db2.gz JBUWUDZCNYBLPF-FQEVSTJZSA-N 0 0 488.450 7.541 50 10 JKCARN CSc1cccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@](C)(c4cc5ccccc5o4)C3=O)c2C)c1 ZINC000069966673 569694302 /nfs/dbraw/zinc/69/43/02/569694302.db2.gz VWMAMJIJSMBSKX-MHZLTWQESA-N 0 0 487.581 5.212 50 10 JKCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5ccc(Cl)cc5)cc43)CC2)cc1 ZINC000035512240 569698423 /nfs/dbraw/zinc/69/84/23/569698423.db2.gz GKJCWLIMJIWJGN-UHFFFAOYSA-N 0 0 472.976 5.476 50 10 JKCARN CN(C)c1ccc(CNc2nc(-c3nnc(-c4ccc(Cl)cc4)o3)nc3ccccc32)cc1 ZINC000035560809 569704326 /nfs/dbraw/zinc/70/43/26/569704326.db2.gz DYYPKODYJWMQRR-UHFFFAOYSA-N 0 0 456.937 5.678 50 10 JKCARN CCOc1ccc(-n2c(-c3ccc(Br)cc3)cc3c2C[C@H](c2ccccc2)CC3=O)cc1 ZINC000035623024 569705766 /nfs/dbraw/zinc/70/57/66/569705766.db2.gz GANHNGTUQSAUAP-NRFANRHFSA-N 0 0 486.409 7.218 50 10 JKCARN O=C(c1ccccc1)c1ccc(Cl)cc1Nc1cc(-c2ccccc2)c2ccc(Cl)cc2n1 ZINC000079047087 569706757 /nfs/dbraw/zinc/70/67/57/569706757.db2.gz LBODNOXAUGSBKW-UHFFFAOYSA-N 0 0 469.371 8.183 50 10 JKCARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCCC2)cc(O)c1O ZINC000079189557 569707046 /nfs/dbraw/zinc/70/70/46/569707046.db2.gz GVMDUFGBBWQNBB-UHFFFAOYSA-N 0 0 489.528 5.702 50 10 biogenic JKCARN COc1ccc(N2CCN(C(=O)c3cc(-c4ccc(C)c(C)c4)nn3-c3cccc(C)c3)CC2)cc1 ZINC000035725715 569708756 /nfs/dbraw/zinc/70/87/56/569708756.db2.gz YIKWZHBGTMKZIH-UHFFFAOYSA-N 0 0 480.612 5.436 50 10 JKCARN CCOC(=O)c1c(CN(C)C)n(C2CCCCC2)c2cc(-c3cccnc3)c([O-])c(C[NH+](C)C)c21 ZINC000085393749 569710144 /nfs/dbraw/zinc/71/01/44/569710144.db2.gz PYZLQEUIVYJCKO-UHFFFAOYSA-N 0 0 478.637 5.214 50 10 JKCARN Cc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc(-c2ccccc2)n1-c1ccccc1F ZINC000035829001 569712775 /nfs/dbraw/zinc/71/27/75/569712775.db2.gz RDOFHKVZUXVFTL-JLHYYAGUSA-N 0 0 479.599 6.063 50 10 JKCARN CC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000035843275 569714311 /nfs/dbraw/zinc/71/43/11/569714311.db2.gz IMTRWDSSHNCHHV-DSNGMDLFSA-N 0 0 453.925 5.362 50 10 JKCARN O=C(c1cccs1)[C@@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000035843336 569714371 /nfs/dbraw/zinc/71/43/71/569714371.db2.gz SWXWNVVEFFFFBP-ZNZIZOMTSA-N 0 0 488.568 5.459 50 10 JKCARN FC(F)(F)c1ccc(Br)cc1/N=N/Nc1cc(Br)ccc1C(F)(F)F ZINC000095218083 569722298 /nfs/dbraw/zinc/72/22/98/569722298.db2.gz IJOKHPKHCBTIDN-UHFFFAOYSA-N 0 0 491.027 7.360 50 10 JKCARN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000095471602 569723533 /nfs/dbraw/zinc/72/35/33/569723533.db2.gz INZZDOHJOSRKTA-IWIPYMOSSA-N 0 0 495.004 5.476 50 10 JKCARN O=C1/C(=C/c2ccc(I)cc2)SC(=S)N1c1ccccc1Cl ZINC000096562231 569740980 /nfs/dbraw/zinc/74/09/80/569740980.db2.gz BIMYGTMFDBJUPA-ZROIWOOFSA-N 0 0 457.745 5.350 50 10 JKCARN CC[C@@H](C1=NN2C(=NC(=O)/C(=C\c3c4ccccc4cc4ccccc43)C2=N)S1)c1ccccc1 ZINC000096563579 569741164 /nfs/dbraw/zinc/74/11/64/569741164.db2.gz RAJDXCVLLBNDSN-ZJRYTHTGSA-N 0 0 474.589 6.806 50 10 JKCARN Cc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000096568969 569741428 /nfs/dbraw/zinc/74/14/28/569741428.db2.gz WUPVMUZEMDZDDV-UDWIEESQSA-N 0 0 487.806 6.751 50 10 JKCARN N=C1/C(=C\c2cccn2Cc2ccccc2)C(=O)N=C2SC(SCc3ccccc3)=NN21 ZINC000096581813 569741807 /nfs/dbraw/zinc/74/18/07/569741807.db2.gz VXJMFPQUTOFSLJ-BJRGRWSZSA-N 0 0 457.584 5.046 50 10 JKCARN CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)/C=C\c1ccc(N(C)C)cc1 ZINC000096594381 569742357 /nfs/dbraw/zinc/74/23/57/569742357.db2.gz XJMYBPFKOYFUHX-UNOMPAQXSA-N 0 0 496.632 6.977 50 10 JKCARN Oc1ccc(Br)cc1[C@H]1CC(c2ccc(Cl)cc2)=N[C@@H](c2cccc(F)c2)N1 ZINC000096819798 569743204 /nfs/dbraw/zinc/74/32/04/569743204.db2.gz FKIAAMQDYGTOKK-IFMALSPDSA-N 0 0 459.746 6.170 50 10 JKCARN CCc1ccc(C2=N[C@H](c3ccc(F)c(Br)c3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000096819807 569743273 /nfs/dbraw/zinc/74/32/73/569743273.db2.gz JUOMNCVUMSFFDK-VWNXMTODSA-N 0 0 487.800 6.732 50 10 JKCARN CCc1ccc(C2=N[C@H](c3ccc(C(F)(F)F)cc3)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000096819800 569743281 /nfs/dbraw/zinc/74/32/81/569743281.db2.gz KYRBHPUUBDVZKR-UPVQGACJSA-N 0 0 458.911 6.849 50 10 JKCARN CCc1ccc(C2=N[C@@H](c3ccc(C(F)(F)F)cc3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000096819803 569743348 /nfs/dbraw/zinc/74/33/48/569743348.db2.gz KYRBHPUUBDVZKR-ISKFKSNPSA-N 0 0 458.911 6.849 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C/c3ccc(OCCOc4ccc([C@@H](C)CC)cc4)cc3)C2=N)S1 ZINC000097466808 569745199 /nfs/dbraw/zinc/74/51/99/569745199.db2.gz ZCUQTIBULDYJQG-YBBBAXMHSA-N 0 0 490.629 6.077 50 10 JKCARN COC(=O)c1cc(NC=C2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2C)ccc1Cl ZINC000097944359 569746702 /nfs/dbraw/zinc/74/67/02/569746702.db2.gz OPWSTUPNEPNFIS-JYRVWZFOSA-N 0 0 473.143 5.805 50 10 JKCARN COc1cc(C=C2SC(Nc3cc(C)ccc3C)=NC2=O)ccc1OC(=O)c1ccccc1F ZINC000097990628 569748693 /nfs/dbraw/zinc/74/86/93/569748693.db2.gz WQWNWPBUTRMBCM-OEAKJJBVSA-N 0 0 476.529 5.753 50 10 JKCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(NCc3ccccc3)nc12 ZINC000097995877 569748966 /nfs/dbraw/zinc/74/89/66/569748966.db2.gz DMYXWINDOYRHBJ-RCCKNPSSSA-N 0 0 490.654 5.149 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(c3ccc(O)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000097998378 569749183 /nfs/dbraw/zinc/74/91/83/569749183.db2.gz DMURBLOXEWMBPZ-LPYMAVHISA-N 0 0 467.543 5.525 50 10 JKCARN COc1ccc(C(=O)Nc2ccc(/N=N/c3ccccc3)c(NC(=O)c3ccc(OC)cc3)c2)cc1 ZINC000098087471 569750721 /nfs/dbraw/zinc/75/07/21/569750721.db2.gz NNFLLAXMVYXBDS-QNEJGDQOSA-N 0 0 480.524 6.624 50 10 JKCARN CC(C)N1C(=O)C(=CNc2cc(Cl)c(Cl)cc2Cl)C(=O)N(CCc2ccccc2)C1=O ZINC000100086162 569752639 /nfs/dbraw/zinc/75/26/39/569752639.db2.gz SIYPEHLNHJGZBW-QINSGFPZSA-N 0 0 480.779 5.385 50 10 JKCARN Cc1ccc(SCC2=NN(c3nc4ccccc4s3)C(=O)/C2=C/c2ccc(F)cc2)cc1 ZINC000100143859 569753759 /nfs/dbraw/zinc/75/37/59/569753759.db2.gz PQDDITXBNZSHIT-XSFVSMFZSA-N 0 0 459.571 6.322 50 10 JKCARN CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)OC3)o1 ZINC000100148180 569753912 /nfs/dbraw/zinc/75/39/12/569753912.db2.gz YLGNVBPLTPWPJY-YBFXNURJSA-N 0 0 463.287 5.186 50 10 JKCARN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000100148829 569754062 /nfs/dbraw/zinc/75/40/62/569754062.db2.gz PZUXYYMYFRFCRU-PCLIKHOPSA-N 0 0 489.019 5.757 50 10 JKCARN COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCc1ccc(Br)cc1 ZINC000100233043 569755977 /nfs/dbraw/zinc/75/59/77/569755977.db2.gz WODNHDSRHMKNNL-HYARGMPZSA-N 0 0 477.358 5.843 50 10 JKCARN COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c(Br)cc1OCc1ccccc1F ZINC000100233071 569756002 /nfs/dbraw/zinc/75/60/02/569756002.db2.gz LMOWYURERLDLAP-UDWIEESQSA-N 0 0 495.348 5.982 50 10 JKCARN COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(Br)c1OCc1ccccc1F ZINC000100319863 569757359 /nfs/dbraw/zinc/75/73/59/569757359.db2.gz LEBFVXFILBOPLK-UDWIEESQSA-N 0 0 495.348 5.982 50 10 JKCARN Cc1ccccc1/N=N/c1ccc(NC(=S)N[C@H](NC(=O)CF)C(Cl)(Cl)Cl)c(C)c1 ZINC000100486986 569761997 /nfs/dbraw/zinc/76/19/97/569761997.db2.gz VZDKQEMOSBIJFB-KUVOYMNCSA-N 0 0 490.819 5.787 50 10 JKCARN COc1cc([N+](=O)[O-])cc(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccc(C(F)(F)F)cc2)c1[O-] ZINC000036347394 569771034 /nfs/dbraw/zinc/77/10/34/569771034.db2.gz NKTSASJPVPZTIB-NRFANRHFSA-N 0 0 461.440 5.125 50 10 JKCARN COc1ccc(N2CCCn3c(nc4ccccc43)C2)cc1NC(=O)c1ccc(Cl)nc1Cl ZINC000036360287 569772588 /nfs/dbraw/zinc/77/25/88/569772588.db2.gz YXRREXICTXCACW-UHFFFAOYSA-N 0 0 482.371 5.409 50 10 JKCARN Cc1ccc(SCC2=NN(c3ccccc3)C(=O)/C2=C/C2=Cc3ccccc3O[C@@H]2C)cc1 ZINC000100895359 569774582 /nfs/dbraw/zinc/77/45/82/569774582.db2.gz UPIGZFGNBUMPRL-GGVNPZCGSA-N 0 0 452.579 6.281 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)c(C)n1-c1ccc(C(C)C)cc1 ZINC000036593255 569777251 /nfs/dbraw/zinc/77/72/51/569777251.db2.gz MEEWREGRWOPSME-AEVKUXSFSA-N 0 0 481.625 6.079 50 10 JKCARN COc1ccc(NC=C2C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)N=C2C)cc1Cl ZINC000101127940 569783826 /nfs/dbraw/zinc/78/38/26/569783826.db2.gz OURRMMAVECLCEC-LFVJCYFKSA-N 0 0 476.020 6.535 50 10 JKCARN CCN(CC)c1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc1 ZINC000101157119 569784877 /nfs/dbraw/zinc/78/48/77/569784877.db2.gz KDWPXBAHHVCUNV-GVAUOCQISA-N 0 0 475.976 5.237 50 10 JKCARN CCOc1ccc2[nH]c(=NC=C3C(=O)N(c4c(Cl)cc(Cl)cc4Cl)N=C3C)sc2c1 ZINC000101350261 569794011 /nfs/dbraw/zinc/79/40/11/569794011.db2.gz LYRITSZYLHQAIZ-LCYFTJDESA-N 0 0 481.792 6.374 50 10 JKCARN CC(=O)c1ccc(N2N=C(C)C(=Cc3ccc(-c4ccc(Cl)c(C(=O)OC(C)C)c4)o3)C2=O)cc1 ZINC000101391561 569796085 /nfs/dbraw/zinc/79/60/85/569796085.db2.gz CBZFPLCIAPQBQA-HYARGMPZSA-N 0 0 490.943 6.174 50 10 JKCARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(N(C)C)cc1 ZINC000101395134 569796165 /nfs/dbraw/zinc/79/61/65/569796165.db2.gz VHJIRBUZPVSVFB-RCRUUEGKSA-N 0 0 465.597 6.713 50 10 JKCARN CC(NCc1cccs1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(C)cc1 ZINC000101432458 569797559 /nfs/dbraw/zinc/79/75/59/569797559.db2.gz YYAPESIJUDCIAO-QJOMJCCJSA-N 0 0 490.679 6.225 50 10 JKCARN CC1=C(CC(=O)NCCc2ccc(O)c(O)c2)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1 ZINC000101468125 569798765 /nfs/dbraw/zinc/79/87/65/569798765.db2.gz NJLINUQQYUEHIO-JSMCDGHHSA-N 0 0 491.584 5.051 50 10 JKCARN CCCCCNC=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(C)cc1 ZINC000101485787 569799379 /nfs/dbraw/zinc/79/93/79/569799379.db2.gz UYUSOLJCGFKBGQ-CYVLTUHYSA-N 0 0 450.633 5.763 50 10 JKCARN CCOc1ccc(N2C(=O)/C(=C/c3c[nH]c4ccccc34)C(=O)N(c3ccccc3)C2=S)cc1 ZINC000038176254 569799963 /nfs/dbraw/zinc/79/99/63/569799963.db2.gz PEOLFHKLKNRZLQ-XQNSMLJCSA-N 0 0 467.550 5.315 50 10 JKCARN CC(NC[C@H]1CCCO1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1 ZINC000101649412 569802410 /nfs/dbraw/zinc/80/24/10/569802410.db2.gz YKPZMMYHZBGUMG-HRKXOBMBSA-N 0 0 499.061 5.487 50 10 JKCARN CCc1ccccc1NC(=O)N/C=C1\C(=O)N(c2ccc(Br)c(C)c2C)N=C1C ZINC000102516039 569813789 /nfs/dbraw/zinc/81/37/89/569813789.db2.gz CVNOOASMVUAYDR-ATVHPVEESA-N 0 0 455.356 5.056 50 10 JKCARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(N(CC)CC)cc1 ZINC000102649934 569815089 /nfs/dbraw/zinc/81/50/89/569815089.db2.gz AAZRSLQVDVLBOU-GPNASLBKSA-N 0 0 493.651 7.493 50 10 JKCARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(O)c(O)c1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 ZINC000102719693 569817197 /nfs/dbraw/zinc/81/71/97/569817197.db2.gz FGXRBQFPIUKGOG-WINIVTDRSA-N 0 0 479.536 5.905 50 10 JKCARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(O)c(O)c1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 ZINC000102727668 569817846 /nfs/dbraw/zinc/81/78/46/569817846.db2.gz AIQCSDKTKUMZMH-NFQMXDRXSA-N 0 0 463.537 6.200 50 10 JKCARN 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CCOc1cc(C=C2C(=O)N(c3ccc(C)cc3)C(=S)N(c3ccc(C)cc3)C2=O)ccc1OC ZINC000016677425 520691253 /nfs/dbraw/zinc/69/12/53/520691253.db2.gz QSSXDEBCAVSUNZ-UHFFFAOYSA-N 0 0 486.593 5.459 50 10 JKCARN CCOc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)ccc1OCc1ccc(Cl)cc1 ZINC000008842969 520692179 /nfs/dbraw/zinc/69/21/79/520692179.db2.gz LWWLFRZLXJMONU-UHFFFAOYSA-N 0 0 456.922 5.462 50 10 JKCARN CCOc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccccc1Cl ZINC000002160129 520731786 /nfs/dbraw/zinc/73/17/86/520731786.db2.gz IQQKYIWEIPTTBW-UHFFFAOYSA-N 0 0 462.771 6.398 50 10 JKCARN CCOC(=O)COc1c(Cl)cc(/C=C2\C(=O)N(c3cc(Cl)ccc3Cl)N=C2C)cc1OC ZINC000016266517 520799212 /nfs/dbraw/zinc/79/92/12/520799212.db2.gz NIMQNLPNQLZBOH-CHHVJCJISA-N 0 0 497.762 5.403 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000025581199 520821280 /nfs/dbraw/zinc/82/12/80/520821280.db2.gz IXKRBOYNPCJUSL-WWOVWOHCSA-N 0 0 491.638 5.318 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)CC)C2=O)cc1C 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/nfs/dbraw/zinc/89/35/24/520893524.db2.gz LADKZHYBOGDUJS-UCQKPKSFSA-N 0 0 473.485 5.535 50 10 JKCARN CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000016694454 520895186 /nfs/dbraw/zinc/89/51/86/520895186.db2.gz NMXGGCPHTMLFRH-XNTDXEJSSA-N 0 0 476.703 6.621 50 10 JKCARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(C)c(NC=C2C(=O)N(c3ccccc3)N=C2C)c1 ZINC000008659840 520897546 /nfs/dbraw/zinc/89/75/46/520897546.db2.gz RRMWZKLESODVMI-WTHRLWDASA-N 0 0 490.567 5.432 50 10 JKCARN CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=C\c1ccc(N(C)C)cc1 ZINC000012403922 520897604 /nfs/dbraw/zinc/89/76/04/520897604.db2.gz FURLSRWWSMJAJK-UNOMPAQXSA-N 0 0 467.392 5.445 50 10 JKCARN CCN(CC)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)SC2=S)cc1 ZINC000006078489 520913840 /nfs/dbraw/zinc/91/38/40/520913840.db2.gz KJGWTBHHLNMCRA-JCMHNJIXSA-N 0 0 479.583 6.107 50 10 JKCARN CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)cc1 ZINC000002096597 520921980 /nfs/dbraw/zinc/92/19/80/520921980.db2.gz VUKJILLDBZDVEJ-XIMBIKLVSA-N 0 0 474.689 6.564 50 10 biogenic,in-vitro JKCARN CCOc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)SC2=S)cc1 ZINC000004508834 521034389 /nfs/dbraw/zinc/03/43/89/521034389.db2.gz GOIOWEGGIYGEPQ-DEDYPNTBSA-N 0 0 486.412 6.514 50 10 JKCARN CC1CCN(c2ccc(CNC(=O)[C@H]3CCCN(c4nccnc4Oc4ccccc4)C3)cc2)CC1 ZINC000033289168 521040284 /nfs/dbraw/zinc/04/02/84/521040284.db2.gz IEWONJRIQPDITI-DEOSSOPVSA-N 0 0 485.632 5.038 50 10 JKCARN CCOc1ccc(NC(=O)c2ccc3ccnc(N4CCN(c5ccc(OC)cc5)CC4)c3c2)cc1 ZINC000065001960 521117232 /nfs/dbraw/zinc/11/72/32/521117232.db2.gz SWMCYBUSTXDISA-UHFFFAOYSA-N 0 0 482.584 5.221 50 10 JKCARN CCCC[C@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S ZINC000002696844 521168537 /nfs/dbraw/zinc/16/85/37/521168537.db2.gz JNZIMBGDSPCJFC-CEZZIEKDSA-N 0 0 481.712 7.018 50 10 JKCARN CCOc1ccc2nc(N3CCC(C(=O)Nc4c5ccccc5nc5ccccc54)CC3)sc2c1 ZINC000020383417 521301719 /nfs/dbraw/zinc/30/17/19/521301719.db2.gz 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CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC)c(C)c2)SC1=S ZINC000033352646 521699194 /nfs/dbraw/zinc/69/91/94/521699194.db2.gz HPZVRRDZTGTRCH-PXLXIMEGSA-N 0 0 463.628 5.858 50 10 JKCARN CCOCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(C)c(F)c2)SC1=S ZINC000016730082 521705574 /nfs/dbraw/zinc/70/55/74/521705574.db2.gz XLSYRGJSLJATCR-JCMHNJIXSA-N 0 0 481.618 5.615 50 10 JKCARN COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2O)c2cccc(Cl)c2)c1O ZINC000012372139 521757035 /nfs/dbraw/zinc/75/70/35/521757035.db2.gz ZSKZSUYBHQRUJO-UHFFFAOYSA-N 0 0 466.964 5.244 50 10 JKCARN CCc1cccc2c(/C=C3\c4ccccc4N(c4ccccc4)C3=O)cn(CC(=O)N3CCCC3)c21 ZINC000020059463 521788664 /nfs/dbraw/zinc/78/86/64/521788664.db2.gz QNGVNAFRFYKQGC-ZXVVBBHZSA-N 0 0 475.592 6.045 50 10 JKCARN CCc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3N=C(COc4ccccc4)SC3=NC2=O)c1C ZINC000033654607 521802315 /nfs/dbraw/zinc/80/23/15/521802315.db2.gz LQTURPMVSIJPFE-XVCGDLFISA-N 0 0 483.597 5.355 50 10 JKCARN COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)o2)cc1 ZINC000002999914 521923513 /nfs/dbraw/zinc/92/35/13/521923513.db2.gz GLKQQWQCDXYZGD-XDHOZWIPSA-N 0 0 489.496 6.158 50 10 JKCARN COc1cc(/C=C/C(=O)Nc2ccc3nc(N4CCC(C)CC4)cc(C)c3c2)cc(OC)c1OC ZINC000004757616 521931578 /nfs/dbraw/zinc/93/15/78/521931578.db2.gz CDBPWEABWQUCNZ-RMKNXTFCSA-N 0 0 475.589 5.457 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)cc(Cl)c1OCCOc1c(C)cccc1C ZINC000027549682 521942925 /nfs/dbraw/zinc/94/29/25/521942925.db2.gz RJYSWTFXWAQPGY-BWBREFNUSA-N 0 0 498.992 5.062 50 10 JKCARN COc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1OCCOc1ccccc1 ZINC000013802253 521943699 /nfs/dbraw/zinc/94/36/99/521943699.db2.gz WWDPDAXMPRATKK-UAJGQANVSA-N 0 0 497.576 5.457 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)ccc1O[C@H](C)c1ccccc1 ZINC000033145047 521944373 /nfs/dbraw/zinc/94/43/73/521944373.db2.gz ZUIQVQWIEXQRDW-WVOAQBTESA-N 0 0 474.464 5.017 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCCCOc1ccccc1 ZINC000008722067 521955186 /nfs/dbraw/zinc/95/51/86/521955186.db2.gz COINFSAHEYALLR-XIEYBQDHSA-N 0 0 491.634 5.945 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)ccc1OC(=O)c1cccc(C)c1 ZINC000013773794 521956582 /nfs/dbraw/zinc/95/65/82/521956582.db2.gz QWNIZZQKHNRDQA-FYJGNVAPSA-N 0 0 465.552 5.217 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1F ZINC000033613288 521973263 /nfs/dbraw/zinc/97/32/63/521973263.db2.gz OEYDOOOFLZIBNH-HMAPJEAMSA-N 0 0 457.592 5.947 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OC(=O)c1ccccc1F ZINC000016267639 521974845 /nfs/dbraw/zinc/97/48/45/521974845.db2.gz OAAAAYTXWNVEPQ-NDENLUEZSA-N 0 0 469.515 5.048 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(Br)c1O ZINC000012468942 521975783 /nfs/dbraw/zinc/97/57/83/521975783.db2.gz DWBHESLUZASRHX-NSIKDUERSA-N 0 0 491.215 5.876 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)ccc1O[C@@H](C)c1ccccc1 ZINC000016193165 521976957 /nfs/dbraw/zinc/97/69/57/521976957.db2.gz AALWNHHXABKSOG-VBHMAFOESA-N 0 0 465.571 6.380 50 10 JKCARN CC[C@H](C)c1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(C5CCCCC5)SC4=NC3=O)c2C)cc1 ZINC000041076343 522035199 /nfs/dbraw/zinc/03/51/99/522035199.db2.gz INPPTKDDQWCRSX-ZLPWTTGBSA-N 0 0 487.673 6.807 50 10 JKCARN CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)N(c4ccccc4)N=C3C)cc2)cc1 ZINC000012285145 522039528 /nfs/dbraw/zinc/03/95/28/522039528.db2.gz VVQUELCMYNAMBW-OJQDQQHHSA-N 0 0 454.570 6.464 50 10 JKCARN CC[C@@H](C)N1C(=O)/C(=C2\c3cc(Br)ccc3N(Cc3ccccc3)C2=O)SC1=S ZINC000016731861 522105559 /nfs/dbraw/zinc/10/55/59/522105559.db2.gz RRLBWFUHFHMWBN-LTFJSZEESA-N 0 0 487.444 5.366 50 10 JKCARN CN(C)c1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Br)ccc3o2)cc1 ZINC000002474118 522129132 /nfs/dbraw/zinc/12/91/32/522129132.db2.gz VPEWSHIEUMHMPD-UHFFFAOYSA-N 0 0 481.306 5.484 50 10 JKCARN CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)c2ccc(Br)cc2)cc1 ZINC000006135783 522137791 /nfs/dbraw/zinc/13/77/91/522137791.db2.gz 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JKCARN COC(=O)c1ccccc1-c1ccc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)o1 ZINC000033153893 522253909 /nfs/dbraw/zinc/25/39/09/522253909.db2.gz DRUCJTHHYAEVJF-VZKFJVGXSA-N 0 0 455.495 5.037 50 10 JKCARN CC[C@@H](C)c1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)cc1OC ZINC000016115948 522436400 /nfs/dbraw/zinc/43/64/00/522436400.db2.gz BDAMCHXNXVVLCD-UWLSUBSZSA-N 0 0 492.601 5.306 50 10 JKCARN COc1cc([N+](=O)[O-])cc2c1N[C@H](c1cc(Br)c(OC)c(OC)c1)[C@@H]1CC=C[C@@H]21 ZINC000012468738 522973545 /nfs/dbraw/zinc/97/35/45/522973545.db2.gz HJWIDERNYPGKRI-PJIJBLCYSA-N 0 0 461.312 5.210 50 10 JKCARN COc1ccc(-c2c(=O)c3ccc([O-])c(C[NH+]4CCCCCC4)c3oc2C(F)(F)F)cc1OC ZINC000006148663 523073449 /nfs/dbraw/zinc/07/34/49/523073449.db2.gz GFKQAPSQXLESLL-UHFFFAOYSA-N 0 0 477.479 5.578 50 10 biogenic JKCARN COc1ccc(-c2c(=O)c3ccc([O-])c(C[N@@H+]4CCCC[C@H]4C)c3oc2C(F)(F)F)cc1OC ZINC000006148667 523073531 /nfs/dbraw/zinc/07/35/31/523073531.db2.gz CCNHMLGJOMBNLK-CQSZACIVSA-N 0 0 477.479 5.576 50 10 biogenic JKCARN 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COc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5ccc(C)cc5)cc43)CC2)cc1 ZINC000065002065 524438068 /nfs/dbraw/zinc/43/80/68/524438068.db2.gz XXZRXWCJYIBXFS-UHFFFAOYSA-N 0 0 452.558 5.131 50 10 JKCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5ccc(C)c(F)c5)cc43)CC2)cc1 ZINC000065002030 524438462 /nfs/dbraw/zinc/43/84/62/524438462.db2.gz TXCYOGVRTLRQIU-UHFFFAOYSA-N 0 0 470.548 5.270 50 10 JKCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5ccc(C)c(Cl)c5)cc43)CC2)cc1 ZINC000065001970 524438637 /nfs/dbraw/zinc/43/86/37/524438637.db2.gz QWCCYESTWDZNGM-UHFFFAOYSA-N 0 0 487.003 5.784 50 10 JKCARN COc1ccccc1N1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)SC1=S ZINC000002834159 524533962 /nfs/dbraw/zinc/53/39/62/524533962.db2.gz BJWHWTUDCIOMRA-HMAPJEAMSA-N 0 0 478.551 5.588 50 10 JKCARN COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)n(-c3ccc4c(c3)OCO4)c2C)CC1 ZINC000016531792 524549036 /nfs/dbraw/zinc/54/90/36/524549036.db2.gz HFUWYUGEBOGVQS-UHFFFAOYSA-N 0 0 495.579 5.152 50 10 JKCARN COc1ccccc1OCCCOc1ccccc1/C=C1\SC(=S)N(c2ccccc2C)C1=O 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CCCc1ccc(-c2c3c(c(-c4ccccc4)n2-c2ccccc2N)C(=O)c2ccccc2C3=O)cc1 ZINC000002267661 554125576 /nfs/dbraw/zinc/12/55/76/554125576.db2.gz ILGUNOJPYGQHSJ-UHFFFAOYSA-N 0 0 482.583 7.121 50 10 JKCARN CCOc1ccc(C2=C(C=C3SC(=S)NC3=O)[C@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000002269813 554126514 /nfs/dbraw/zinc/12/65/14/554126514.db2.gz PHAYKRVRSAYQGZ-CRYHJCRISA-N 0 0 489.593 6.192 50 10 JKCARN COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)OCc4ccccc4)c(N)c32)cc1 ZINC000002270851 554126889 /nfs/dbraw/zinc/12/68/89/554126889.db2.gz KHAPRLJABYWGNX-UHFFFAOYSA-N 0 0 466.562 6.578 50 10 JKCARN CCc1nnc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)s1 ZINC000002278407 554129948 /nfs/dbraw/zinc/12/99/48/554129948.db2.gz NNWWEDMRGKSXOY-QINSGFPZSA-N 0 0 481.068 5.154 50 10 JKCARN CCOC(=O)[C@@H]1CCCN(c2cc(Nc3cccc(C)c3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000002278984 554130279 /nfs/dbraw/zinc/13/02/79/554130279.db2.gz YRODFAULTZVUJP-GOSISDBHSA-N 0 0 481.552 5.871 50 10 JKCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000002283614 554132006 /nfs/dbraw/zinc/13/20/06/554132006.db2.gz DIJFJYNPUKPAMG-UNOMPAQXSA-N 0 0 479.454 6.176 50 10 JKCARN COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cc(C)ccc2C)SC1=S ZINC000002287884 554133772 /nfs/dbraw/zinc/13/37/72/554133772.db2.gz CZYOGTRWLIXWNF-JCMHNJIXSA-N 0 0 463.628 5.394 50 10 JKCARN O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC(=S)N1Cc1ccccc1 ZINC000002289858 554134346 /nfs/dbraw/zinc/13/43/46/554134346.db2.gz KFWDTZXKPADZMI-KQWNVCNZSA-N 0 0 453.592 5.941 50 10 JKCARN Cc1cccc(N2CCN(C3=NC(=O)/C(=C/c4ccccc4OCc4ccccc4)S3)CC2)c1 ZINC000002295485 554137536 /nfs/dbraw/zinc/13/75/36/554137536.db2.gz FXTYTQLIVPLHSH-XHPQRKPJSA-N 0 0 469.610 5.367 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccc1Cl ZINC000002301995 554140032 /nfs/dbraw/zinc/14/00/32/554140032.db2.gz IMKXPRORGSQWAV-ATVHPVEESA-N 0 0 451.400 5.614 50 10 JKCARN CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)c(C)c2)SC1=S ZINC000002305724 554141461 /nfs/dbraw/zinc/14/14/61/554141461.db2.gz 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JKCARN CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C(C)C)C2=O)cc1C ZINC000002355946 554163991 /nfs/dbraw/zinc/16/39/91/554163991.db2.gz AHVHDBIELSFITM-JLPGSUDCSA-N 0 0 491.682 6.636 50 10 JKCARN CC[C@@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S ZINC000002364621 554167029 /nfs/dbraw/zinc/16/70/29/554167029.db2.gz CKJCMQBUBFPCMK-CTFRJJSNSA-N 0 0 464.572 5.447 50 10 JKCARN Cc1ccc(CN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)SC2=S)cc1 ZINC000002364539 554167034 /nfs/dbraw/zinc/16/70/34/554167034.db2.gz SZPYKADOLVLTME-IWIPYMOSSA-N 0 0 485.609 6.388 50 10 JKCARN CCCCOc1ccc(/C=C2/SC(N3CCN(c4cccc(Cl)c4)CC3)=NC2=O)cc1 ZINC000002366884 554168260 /nfs/dbraw/zinc/16/82/60/554168260.db2.gz XGGPTCUVFKARDW-CJLVFECKSA-N 0 0 456.011 5.311 50 10 JKCARN CC[C@@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S ZINC000002367487 554168545 /nfs/dbraw/zinc/16/85/45/554168545.db2.gz RDWNZDJRGRKXCS-CTFRJJSNSA-N 0 0 454.020 6.192 50 10 JKCARN Cc1c(N2C(=O)/C(=C/c3ccc(C(C)(C)C)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000002373766 554172136 /nfs/dbraw/zinc/17/21/36/554172136.db2.gz WTKHMZYUPYFGIL-HKWRFOASSA-N 0 0 463.628 5.188 50 10 JKCARN CC[C@@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S ZINC000002373680 554172216 /nfs/dbraw/zinc/17/22/16/554172216.db2.gz ZKOJYDPMHSANEE-CTFRJJSNSA-N 0 0 498.471 6.302 50 10 JKCARN CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2C)SC1=S ZINC000002376174 554173364 /nfs/dbraw/zinc/17/33/64/554173364.db2.gz XMAFLMJHEZZNHI-KQWNVCNZSA-N 0 0 477.655 6.248 50 10 JKCARN Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C)C2=O)ccc1OCC(C)C ZINC000002377616 554174486 /nfs/dbraw/zinc/17/44/86/554174486.db2.gz OCFJQGLFDOQBRF-XKZIYDEJSA-N 0 0 463.628 5.714 50 10 JKCARN O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cc(Cl)cc(Cl)c1 ZINC000002381808 554175928 /nfs/dbraw/zinc/17/59/28/554175928.db2.gz QUYBHFGGKBBDJH-SFQUDFHCSA-N 0 0 485.483 6.455 50 10 JKCARN CC(C)O[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(N(C)C)cc1 ZINC000002383258 554176463 /nfs/dbraw/zinc/17/64/63/554176463.db2.gz QAHXQEOLADCIJB-DICHSLLOSA-N 0 0 451.551 5.958 50 10 JKCARN O=C1C(=Cc2c3ccccc3[nH]c2-c2ccccc2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000002386539 554177867 /nfs/dbraw/zinc/17/78/67/554177867.db2.gz RMTCOFMWGCFOGX-UHFFFAOYSA-N 0 0 499.595 6.583 50 10 JKCARN CC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000002408339 554190074 /nfs/dbraw/zinc/19/00/74/554190074.db2.gz UIOCVXAKKKONAX-UBFVSLLYSA-N 0 0 498.376 5.472 50 10 JKCARN CC(C)C[NH+](Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Br)coc21)CC(C)C ZINC000002418160 554196543 /nfs/dbraw/zinc/19/65/43/554196543.db2.gz FHFQXSPUDFCFQY-UHFFFAOYSA-N 0 0 474.395 6.167 50 10 JKCARN CCCN(CCC)c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O ZINC000002423074 554199642 /nfs/dbraw/zinc/19/96/42/554199642.db2.gz LQWOWXZWMPRHER-SILNSSARSA-N 0 0 484.691 5.163 50 10 JKCARN O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2F)c1 ZINC000002427550 554202320 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/nfs/dbraw/zinc/23/31/97/554233197.db2.gz LZOOPIWKZOSJCI-UHFFFAOYSA-N 0 0 483.376 6.299 50 10 JKCARN CN(C)c1ccc(C=C2C(=O)N(c3ccc(Cl)cc3)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000002532796 554233224 /nfs/dbraw/zinc/23/32/24/554233224.db2.gz HNURNCVYLLIXNW-UHFFFAOYSA-N 0 0 480.351 5.643 50 10 JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C(C)C)C2=O)cc1OC ZINC000002533025 554233250 /nfs/dbraw/zinc/23/32/50/554233250.db2.gz UEFFLTOZKUBBAH-BKUYFWCQSA-N 0 0 465.600 5.166 50 10 JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCC3)C2=O)cc1Cl ZINC000002533277 554233560 /nfs/dbraw/zinc/23/35/60/554233560.db2.gz JQHZXLSVOJGAEU-HMAPJEAMSA-N 0 0 496.057 6.345 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccc(F)c(Cl)c1 ZINC000002594586 554239540 /nfs/dbraw/zinc/23/95/40/554239540.db2.gz PKDFAGNLKNUACW-DURWOYGOSA-N 0 0 460.983 5.655 50 10 JKCARN COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc(Nc4cccc(C)c4)s3)c2C)cc1 ZINC000002617184 554241904 /nfs/dbraw/zinc/24/19/04/554241904.db2.gz 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ZINC000008870312 554764934 /nfs/dbraw/zinc/76/49/34/554764934.db2.gz VQIBURJKSVKGJE-UHFFFAOYSA-N 0 0 463.005 5.916 50 10 JKCARN Cc1cc(C)c(S(=O)(=O)Nc2cc(Sc3nc4ccccc4s3)c(O)cc2C)c(C)c1 ZINC000008870357 554765165 /nfs/dbraw/zinc/76/51/65/554765165.db2.gz KMVAOCIXKBUYAU-UHFFFAOYSA-N 0 0 470.641 6.188 50 10 JKCARN O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)N(Cc1ccccc1)c1ccccc1 ZINC000008871677 554767416 /nfs/dbraw/zinc/76/74/16/554767416.db2.gz YQLDUKGSFDDZFT-OQKWZONESA-N 0 0 478.664 5.963 50 10 JKCARN Cc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(Br)cc3)SC2=S)cc1C ZINC000008871685 554767623 /nfs/dbraw/zinc/76/76/23/554767623.db2.gz ABLHHHZULGPCKF-UYRXBGFRSA-N 0 0 489.460 5.686 50 10 JKCARN CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc43)c(O)c3ccccc23)cc1 ZINC000008871907 554767859 /nfs/dbraw/zinc/76/78/59/554767859.db2.gz GLTNLWSFAVALCC-UHFFFAOYSA-N 0 0 497.616 7.170 50 10 JKCARN COc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)SC2=S)cc1 ZINC000008872092 554768370 /nfs/dbraw/zinc/76/83/70/554768370.db2.gz 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Cc1cccc(N2C(=O)/C(=C/c3cc(C)ccc3OCCOc3ccccc3)SC2=S)c1 ZINC000008916212 554810565 /nfs/dbraw/zinc/81/05/65/554810565.db2.gz ULWDNQCOTCJHSP-ULJHMMPZSA-N 0 0 461.608 6.167 50 10 JKCARN CC1=NN2C(=NC(=O)/C(=C\c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)C2=N)S1 ZINC000008916233 554810610 /nfs/dbraw/zinc/81/06/10/554810610.db2.gz UAGOTPBCEIZQQO-CSBQMQDPSA-N 0 0 468.369 5.635 50 10 JKCARN COC(=O)[C@H]1[C@H](c2ccc(C(C)C)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12 ZINC000008917800 554813285 /nfs/dbraw/zinc/81/32/85/554813285.db2.gz HUUXVQGWQGTKNB-GMQQYTKMSA-N 0 0 477.560 5.416 50 10 biogenic JKCARN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(OC)c2O)N3)C1 ZINC000008919543 554816168 /nfs/dbraw/zinc/81/61/68/554816168.db2.gz UMEJCPPRYYOLTQ-WLRWDXFRSA-N 0 0 479.440 6.195 50 10 JKCARN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(OC)c2O)N3)C1 ZINC000008919547 554816172 /nfs/dbraw/zinc/81/61/72/554816172.db2.gz UMEJCPPRYYOLTQ-NSPYISDASA-N 0 0 479.440 6.195 50 10 JKCARN CCOC(=O)C(C(=O)OCC)c1cc(Nc2ccc(C)cc2)c2c3c1noc3-c1ccccc1C2=O ZINC000008921276 554818171 /nfs/dbraw/zinc/81/81/71/554818171.db2.gz PFVHMRJLUUJQEJ-UHFFFAOYSA-N 0 0 484.508 5.301 50 10 JKCARN O=C1/C(=C/c2ccc(-c3cccc4c3C(=O)c3ccccc3C4=O)o2)SC(=S)N1c1ccccc1 ZINC000008927078 554824541 /nfs/dbraw/zinc/82/45/41/554824541.db2.gz KVCBTEUDFUJUTR-HAHDFKILSA-N 0 0 493.565 6.128 50 10 JKCARN CCN1C(=O)/C(=C/c2cc(Br)ccc2OCCOc2ccc(OC)cc2)SC1=S ZINC000008951984 554835409 /nfs/dbraw/zinc/83/54/09/554835409.db2.gz UWOBPIZZQKRBAA-UYRXBGFRSA-N 0 0 494.432 5.137 50 10 JKCARN CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCOc2ccc(C(C)(C)C)cc2)SC1=S ZINC000008958863 554836997 /nfs/dbraw/zinc/83/69/97/554836997.db2.gz ISHMMYBCMWKZLZ-QNGOZBTKSA-N 0 0 476.063 6.316 50 10 JKCARN COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCCOc1ccc(Cl)c(C)c1 ZINC000008958854 554837002 /nfs/dbraw/zinc/83/70/02/554837002.db2.gz IUOIFXHDAUEDOX-XQNSMLJCSA-N 0 0 476.960 5.921 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)SC2=S)c(C)c1 ZINC000008989938 554851568 /nfs/dbraw/zinc/85/15/68/554851568.db2.gz WCHRRMVZTQSKLB-JAIQZWGSSA-N 0 0 460.407 7.276 50 10 JKCARN CC1=NN(c2ccccc2)C(=S)C1=CNc1ccc(Br)cc1C(=O)c1ccccc1 ZINC000008990068 554851729 /nfs/dbraw/zinc/85/17/29/554851729.db2.gz FPAUYJKYFUCTMO-QNGOZBTKSA-N 0 0 476.399 6.199 50 10 JKCARN O=C(c1ccccc1)c1cc(Cl)ccc1Nc1cc(-c2ccccc2)c2cc(Cl)ccc2n1 ZINC000008990069 554851807 /nfs/dbraw/zinc/85/18/07/554851807.db2.gz JFOPEZSACPHOQG-UHFFFAOYSA-N 0 0 469.371 8.183 50 10 JKCARN CCOc1ccccc1[C@H]1[C@H](C(C)=O)N2c3cc(C)ccc3C=C[C@@H]2C12C(=O)c1ccccc1C2=O ZINC000009012514 554864794 /nfs/dbraw/zinc/86/47/94/554864794.db2.gz YWVAKEKOPYBZNG-PKTNWEFCSA-N 0 0 477.560 5.416 50 10 JKCARN COc1cccc(OCCn2cc(/C=C3\C(=N)N4N=C(C(C)C)SC4=NC3=O)c3ccccc32)c1 ZINC000009041739 554869082 /nfs/dbraw/zinc/86/90/82/554869082.db2.gz RKZAHBTXRSFEOE-MBVGAYPFSA-N 0 0 487.585 5.004 50 10 JKCARN CC(C)C1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(Cl)c3)C2=N)S1 ZINC000009057091 554876090 /nfs/dbraw/zinc/87/60/90/554876090.db2.gz DHPNROPIMIGHHM-GOUSHSFNSA-N 0 0 473.385 5.848 50 10 JKCARN Cc1cccc(N2CCN(C3=NC(=O)/C(=C\c4ccc(-c5cc(Cl)ccc5Cl)o4)S3)CC2)c1 ZINC000009057777 554876926 /nfs/dbraw/zinc/87/69/26/554876926.db2.gz DHNWWYCGUWFCID-HZHRSRAPSA-N 0 0 498.435 6.354 50 10 JKCARN COc1ccccc1[C@]1(CCN(Cc2ccc(N(C)C)cc2)C(C)=O)CCO[C@@H](C(C)C)C1 ZINC000009076619 554888118 /nfs/dbraw/zinc/88/81/18/554888118.db2.gz YHCSBWVYRBEFRR-VSGBNLITSA-N 0 0 452.639 5.273 50 10 JKCARN COc1ccccc1[C@@]1(CCN(Cc2ccc(N(C)C)cc2)C(C)=O)CCO[C@@H](C(C)C)C1 ZINC000009076617 554888127 /nfs/dbraw/zinc/88/81/27/554888127.db2.gz YHCSBWVYRBEFRR-IZLXSDGUSA-N 0 0 452.639 5.273 50 10 JKCARN O=C(NC(=S)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)C1c2ccccc2Oc2ccccc21 ZINC000009090002 554890929 /nfs/dbraw/zinc/89/09/29/554890929.db2.gz OLBOHPRQMBAQJF-UHFFFAOYSA-N 0 0 490.540 5.213 50 10 JKCARN CC1CCN(S(=O)(=O)c2ccc(NN=C3C=C(C(C)(C)C)C=C(Br)C3=O)cc2)CC1 ZINC000009113045 554900434 /nfs/dbraw/zinc/90/04/34/554900434.db2.gz QLKIGUSKHFZNII-OCOZRVBESA-N 0 0 494.455 6.288 50 10 JKCARN CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCc1ccccc1Cl ZINC000009113301 554900481 /nfs/dbraw/zinc/90/04/81/554900481.db2.gz WOVWGLPNYJSZAX-FYJGNVAPSA-N 0 0 481.379 6.777 50 10 JKCARN CCCCCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000009136095 554932678 /nfs/dbraw/zinc/93/26/78/554932678.db2.gz IPJLKCVIONTONL-GCOJUMRASA-N 0 0 498.718 5.267 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)ccc1OCCCOc1ccc(C(C)(C)C)cc1 ZINC000009136919 554932863 /nfs/dbraw/zinc/93/28/63/554932863.db2.gz HQQBDSYGLZNBFB-HKOYGPOVSA-N 0 0 499.698 6.452 50 10 JKCARN CC[C@@H](C)c1ccccc1OCCOc1c(Cl)cc(Cl)cc1C=C1SC(=S)NC1=O ZINC000009144519 554936170 /nfs/dbraw/zinc/93/61/70/554936170.db2.gz PRILKHFSIKOYED-LPXFMOJISA-N 0 0 482.454 6.454 50 10 JKCARN CCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3C[N@@H+]3CCCC[C@@H]3C)c2=O)cc1 ZINC000009158303 554948131 /nfs/dbraw/zinc/94/81/31/554948131.db2.gz XGORKVVNUHPGHE-INIZCTEOSA-N 0 0 451.519 5.150 50 10 biogenic JKCARN Cc1cc(/C=C2\C(=N)N3N=C(COc4cccc(C)c4)SC3=NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000009158731 554948330 /nfs/dbraw/zinc/94/83/30/554948330.db2.gz SNHFAMXBTQHSHY-VALGJJBMSA-N 0 0 487.560 5.240 50 10 JKCARN C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S ZINC000009183490 554955862 /nfs/dbraw/zinc/95/58/62/554955862.db2.gz NGLBWGWWKHPBDX-DZUMZMOTSA-N 0 0 460.407 7.216 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OCc1ccc(C)cc1 ZINC000009188444 554960657 /nfs/dbraw/zinc/96/06/57/554960657.db2.gz YUOOIYMTOLNUEP-XKZIYDEJSA-N 0 0 451.569 5.577 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(Cc4cccs4)SC3=NC2=O)c(C)n1-c1cc(C)ccc1C ZINC000009192319 554965079 /nfs/dbraw/zinc/96/50/79/554965079.db2.gz PYQDEMQJICDNNA-LUCDKTHESA-N 0 0 473.627 5.634 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccc(F)cc4)SC3=NC2=O)c(C)n1-c1ccc2ccccc2c1 ZINC000009193168 554966770 /nfs/dbraw/zinc/96/67/70/554966770.db2.gz HTXBKOPOLOPRKK-ZIFXOZGSSA-N 0 0 493.567 6.054 50 10 JKCARN Cc1cc(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)o2)c(C)n1-c1ccc(F)cc1 ZINC000009208813 554977272 /nfs/dbraw/zinc/97/72/72/554977272.db2.gz ZRWNALSAAAWBMD-JOCHJYFZSA-N 0 0 465.506 5.104 50 10 JKCARN COc1ccc(/C=C2/C(=N)N3N=C(CCC4CCCCC4)SC3=NC2=O)cc1Br ZINC000009209521 554978559 /nfs/dbraw/zinc/97/85/59/554978559.db2.gz ZPYUGADNXXFKEZ-OOYUFVOFSA-N 0 0 475.412 5.437 50 10 JKCARN N=C1/C(=C/c2ccc(OC(=O)c3ccco3)cc2)C(=O)N=C2SC(CCC3CCCCC3)=NN21 ZINC000009210216 554979548 /nfs/dbraw/zinc/97/95/48/554979548.db2.gz ANVHSQJMEHMYID-BTSLSPDOSA-N 0 0 476.558 5.478 50 10 JKCARN Cc1cc(C(=O)CSc2n[nH]c(-c3ccccc3O)n2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000009220344 554989668 /nfs/dbraw/zinc/98/96/68/554989668.db2.gz ZJTXJMNTOKUFHA-UHFFFAOYSA-N 0 0 470.501 5.161 50 10 JKCARN O=C(NN1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)SC1=S)c1ccccc1 ZINC000009225163 554997278 /nfs/dbraw/zinc/99/72/78/554997278.db2.gz PZLHYBABPWTTGQ-KGENOOAVSA-N 0 0 480.998 5.465 50 10 JKCARN Cc1cccc(COc2ccccc2/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)c1 ZINC000009225172 554997356 /nfs/dbraw/zinc/99/73/56/554997356.db2.gz GJOBTEYSBSPONZ-PXLXIMEGSA-N 0 0 460.580 5.120 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)SC2=S)cc1C ZINC000009232238 555004245 /nfs/dbraw/zinc/00/42/45/555004245.db2.gz ZDGUIZBQWLNGNL-CIAFOILYSA-N 0 0 450.541 6.186 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C\c3ccccc3OCc3ccc([N+](=O)[O-])cc3)SC2=S)cc1C ZINC000009232293 555004318 /nfs/dbraw/zinc/00/43/18/555004318.db2.gz HTFUGWOVWWECLA-OEAKJJBVSA-N 0 0 476.579 6.196 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C\c3cccc(OCc4ccccc4Cl)c3)SC2=S)cc1C ZINC000009232332 555004583 /nfs/dbraw/zinc/00/45/83/555004583.db2.gz ACFGEIIQIHILNE-OEAKJJBVSA-N 0 0 466.027 6.942 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C\c3ccccc3OCCOc3ccccc3)SC2=S)cc1C ZINC000009232324 555004593 /nfs/dbraw/zinc/00/45/93/555004593.db2.gz ONIJJAMBVGCBRO-JJIBRWJFSA-N 0 0 461.608 6.167 50 10 JKCARN Cc1cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000009232341 555004620 /nfs/dbraw/zinc/00/46/20/555004620.db2.gz IOJUELWZBSEJBN-LPYMAVHISA-N 0 0 453.032 6.770 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(c3ccccc3OC)C2=O)ccc1OCc1ccccc1F ZINC000009232449 555004762 /nfs/dbraw/zinc/00/47/62/555004762.db2.gz ZYEOPXQXHQSQEP-BUVRLJJBSA-N 0 0 495.597 6.218 50 10 JKCARN COc1ccccc1N1C(=O)/C(=C\c2cccc(OCc3c(F)cccc3Cl)c2)SC1=S ZINC000009232587 555004986 /nfs/dbraw/zinc/00/49/86/555004986.db2.gz CCYIZHKPIAJQNU-LPYMAVHISA-N 0 0 485.989 6.473 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)ccc1OCc1ccccc1F ZINC000009232609 555005003 /nfs/dbraw/zinc/00/50/03/555005003.db2.gz POAJTEHWRRRVDD-BUVRLJJBSA-N 0 0 494.613 5.885 50 10 JKCARN CC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1OC ZINC000009232823 555005216 /nfs/dbraw/zinc/00/52/16/555005216.db2.gz MCXILAOXJBLKTP-AINDZBIGSA-N 0 0 451.972 6.071 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccccc4F)SC3=NC2=O)c(C)n1-c1cc(Cl)ccc1C ZINC000009233014 555005614 /nfs/dbraw/zinc/00/56/14/555005614.db2.gz OEPNVVXILGYOQZ-ZVWBETBCSA-N 0 0 491.979 5.863 50 10 JKCARN 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Cc1ccccc1OCC1=NN2C(=NC(=O)/C(=C/c3ccc(SCc4ccco4)o3)C2=N)S1 ZINC000020238842 555732790 /nfs/dbraw/zinc/73/27/90/555732790.db2.gz ZMXRJIBREOZTSC-UVYYMYQDSA-N 0 0 478.555 5.171 50 10 JKCARN Cc1cccc(C)c1N1C(=O)/C(=C/c2ccc(SCc3ccc(Cl)cc3)o2)SC1=S ZINC000020324896 555772631 /nfs/dbraw/zinc/77/26/31/555772631.db2.gz WEUQMALKZHLQJX-UNOMPAQXSA-N 0 0 472.056 7.248 50 10 JKCARN C[C@@H]1CCC[N@H+](Cc2c([O-])ccc3c(-c4cc5cc(Br)ccc5oc4=O)cc(=O)oc32)C1 ZINC000011865063 555839563 /nfs/dbraw/zinc/83/95/63/555839563.db2.gz DPBHGVWXZWDYKQ-CQSZACIVSA-N 0 0 496.357 5.266 50 10 biogenic JKCARN CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@H](c2ccccc2)[NH+]2CCCCC2)c1[O-] ZINC000011867316 555844228 /nfs/dbraw/zinc/84/42/28/555844228.db2.gz VIUCQNIGRUFRKM-QHCPKHFHSA-N 0 0 460.599 6.068 50 10 JKCARN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(C(F)(F)F)cc2)N2CCc3ccccc32)cc1 ZINC000020604035 555844698 /nfs/dbraw/zinc/84/46/98/555844698.db2.gz LRKRTSYDNNMCLR-XMMPIXPASA-N 0 0 453.508 5.305 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)ccc1OCc1ccccc1Cl ZINC000015010722 555854042 /nfs/dbraw/zinc/85/40/42/555854042.db2.gz JWMPVDADRUMBQN-JLPGSUDCSA-N 0 0 496.053 6.372 50 10 JKCARN Cc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000015010424 555854049 /nfs/dbraw/zinc/85/40/49/555854049.db2.gz QTEGYOCCLSSBDV-MTJSOVHGSA-N 0 0 467.934 5.892 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccccc1 ZINC000015015190 555855859 /nfs/dbraw/zinc/85/58/59/555855859.db2.gz MEZIEXIOMOFMIH-CFRMEGHHSA-N 0 0 491.590 5.404 50 10 JKCARN O=C1Nc2ccc(Br)cc2/C1=C1\C(=O)N(Cc2ccccc2Cl)c2ccccc21 ZINC000015016445 555857797 /nfs/dbraw/zinc/85/77/97/555857797.db2.gz AJORNFRPAAETTG-QZQOTICOSA-N 0 0 465.734 5.512 50 10 JKCARN CC(C)COc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1 ZINC000015018681 555859333 /nfs/dbraw/zinc/85/93/33/555859333.db2.gz FDAHZQBQCZPXPP-UHFFFAOYSA-N 0 0 456.567 5.470 50 10 JKCARN CCOc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OCCOc1ccccc1C ZINC000022063370 555868287 /nfs/dbraw/zinc/86/82/87/555868287.db2.gz CMQAWGZJNAXXLY-NVOZUQLISA-N 0 0 492.601 5.127 50 10 JKCARN COC(=O)c1ccc(NCN2C(=O)/C(=C\c3cccc(Cl)c3Cl)SC2=S)cc1 ZINC000015133751 555879798 /nfs/dbraw/zinc/87/97/98/555879798.db2.gz DRPUSAGYHZHMMJ-OQLLNIDSSA-N 0 0 453.372 5.051 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)c(C)n1-c1c(C)cccc1C ZINC000015227589 555887527 /nfs/dbraw/zinc/88/75/27/555887527.db2.gz LKAABCFUZVDLQU-JJYAYZJSSA-N 0 0 499.665 6.221 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1C ZINC000022228967 555887823 /nfs/dbraw/zinc/88/78/23/555887823.db2.gz DLROJOMCVWONOI-UNOMPAQXSA-N 0 0 464.008 5.254 50 10 JKCARN CCOc1cc([C@@H]2Nc3c4ccccc4ccc3[C@H]3C=CC[C@H]32)ccc1OCc1ccc(Cl)cc1 ZINC000015228618 555888131 /nfs/dbraw/zinc/88/81/31/555888131.db2.gz NYGFCPWQKADYCU-MWSYKCOMSA-N 0 0 482.023 8.297 50 10 JKCARN CCCCN1C(=O)/C(=C/c2c(N[C@@H](C)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000015229569 555888946 /nfs/dbraw/zinc/88/89/46/555888946.db2.gz XPARZJHQLQVDLP-SWEXZPIWSA-N 0 0 478.643 5.177 50 10 JKCARN O=C1/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(C(F)(F)F)=NN1c1ccccc1 ZINC000015231372 555889799 /nfs/dbraw/zinc/88/97/99/555889799.db2.gz WMCLIXHYLOVTPK-WJDWOHSUSA-N 0 0 461.783 5.857 50 10 JKCARN CC(C)(C)C1=CC(=NNc2ccc(I)cc2)C(=O)C(Br)=C1 ZINC000012040450 555893193 /nfs/dbraw/zinc/89/31/93/555893193.db2.gz AGVYMQBBXBAROI-FMQUCBEESA-N 0 0 459.125 6.472 50 10 JKCARN CCN1C(=O)/C(=C\c2cc(Cl)ccc2OCCCOc2ccccc2OC)SC1=S ZINC000022257296 555904914 /nfs/dbraw/zinc/90/49/14/555904914.db2.gz NAJLLJWTMOJHGD-XSFVSMFZSA-N 0 0 464.008 5.418 50 10 JKCARN CCc1ccc(OCCCOc2c(Cl)cc(/C=C3/SC(=S)N(CC)C3=O)cc2OC)cc1 ZINC000022257837 555905562 /nfs/dbraw/zinc/90/55/62/555905562.db2.gz XAURPSZNAXSDML-RCCKNPSSSA-N 0 0 492.062 5.980 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C/c3ccc(OCCOc4cc(C)cc(CC)c4)c(OC)c3)C2=N)S1 ZINC000022289138 555917802 /nfs/dbraw/zinc/91/78/02/555917802.db2.gz WNMMPQAABJZSOX-KXYLLZDBSA-N 0 0 492.601 5.053 50 10 JKCARN COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4c(F)c(F)c(F)c(F)c4F)N=C3C)o2)c1 ZINC000022364484 555926292 /nfs/dbraw/zinc/92/62/92/555926292.db2.gz RYYBCWYZQSMAII-ZROIWOOFSA-N 0 0 476.357 5.235 50 10 JKCARN CCOC(=O)COc1ccc(C=C2SC(Nc3cccc(Cl)c3C)=NC2=O)cc1OCC ZINC000015722595 555957791 /nfs/dbraw/zinc/95/77/91/555957791.db2.gz ZCCFCYONZOAHQJ-NDENLUEZSA-N 0 0 474.966 5.071 50 10 JKCARN CCCCC1(COC(=O)Nc2cccc(Cl)c2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O ZINC000012367828 555960420 /nfs/dbraw/zinc/96/04/20/555960420.db2.gz BMQHMSKSNNLAHE-UHFFFAOYSA-N 0 0 491.975 6.060 50 10 JKCARN O=C(Oc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1)c1cccs1 ZINC000012376576 555964363 /nfs/dbraw/zinc/96/43/63/555964363.db2.gz QGUIKMZEMKDKKR-NKFKGCMQSA-N 0 0 450.519 5.802 50 10 JKCARN O=C(Nc1ccccc1)c1ccc2c(c1Sc1ccc(Cl)cc1)C(=O)c1ccccc1C2=O ZINC000012376734 555964690 /nfs/dbraw/zinc/96/46/90/555964690.db2.gz KFHPTNLLLBYUAM-UHFFFAOYSA-N 0 0 469.949 6.519 50 10 JKCARN COc1ccc(-c2cnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)cc1 ZINC000015729627 555970371 /nfs/dbraw/zinc/97/03/71/555970371.db2.gz MLCVAGTUWVTVOP-UHFFFAOYSA-N 0 0 455.889 5.499 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OCCOc1ccccc1Cl ZINC000012382041 555970443 /nfs/dbraw/zinc/97/04/43/555970443.db2.gz SZSNGAOASISNRV-ARLVZQCQSA-N 0 0 498.992 5.082 50 10 JKCARN COc1cccc(OCCn2cc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)c3ccccc32)c1 ZINC000012382049 555970826 /nfs/dbraw/zinc/97/08/26/555970826.db2.gz RKZAHBTXRSFEOE-NFLXFJMZSA-N 0 0 487.585 5.004 50 10 JKCARN CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)cc1 ZINC000012411757 555976800 /nfs/dbraw/zinc/97/68/00/555976800.db2.gz VUKJILLDBZDVEJ-YRSDAMCFSA-N 0 0 474.689 6.564 50 10 biogenic,in-vitro JKCARN COc1ccc(NC(=O)c2ccc3c(c2Sc2ccccc2)C(=O)c2ccccc2C3=O)cc1 ZINC000012420976 555978148 /nfs/dbraw/zinc/97/81/48/555978148.db2.gz RFQAYLRBSSDWBN-UHFFFAOYSA-N 0 0 465.530 5.874 50 10 JKCARN Cc1cc(C)cc(OCCOc2c(Cl)cc(Cl)cc2C=C2SC(=S)NC2=O)c1 ZINC000015800450 556008757 /nfs/dbraw/zinc/00/87/57/556008757.db2.gz BHNQRMRMWLVSGP-MFOYZWKCSA-N 0 0 454.400 5.557 50 10 JKCARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCOc1ccc([C@H](C)CC)cc1 ZINC000015800572 556009080 /nfs/dbraw/zinc/00/90/80/556009080.db2.gz VDJNDBNDGARYSN-GRVPHDJPSA-N 0 0 457.617 5.545 50 10 JKCARN COc1ccccc1Oc1c(=O)c2ccc([O-])c(C[N@@H+]3CCC[C@H](C)C3)c2oc1C(F)(F)F ZINC000023114505 556011462 /nfs/dbraw/zinc/01/14/62/556011462.db2.gz FEQPFXLKIOINDN-AWEZNQCLSA-N 0 0 463.452 5.550 50 10 biogenic JKCARN Cc1cc(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000012539188 556012428 /nfs/dbraw/zinc/01/24/28/556012428.db2.gz LAQWDLGMMSKIHH-UHFFFAOYSA-N 0 0 468.283 6.042 50 10 JKCARN Cc1ccccc1C1=NN2C(=NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C2=N)S1 ZINC000015837927 556021272 /nfs/dbraw/zinc/02/12/72/556021272.db2.gz UQXWVZSAWVFEAY-MPZQNCSBSA-N 0 0 491.916 5.484 50 10 JKCARN Cc1cc(C(=O)[C@@H](C)Sc2nnc(C3CC3)n2-c2ccccc2)c(C)n1-c1ccc(Cl)cc1 ZINC000012546710 556022903 /nfs/dbraw/zinc/02/29/03/556022903.db2.gz RNDGDMRXIYMSPN-GOSISDBHSA-N 0 0 477.033 6.569 50 10 JKCARN N=C1/C(=C/c2ccc(OCCOc3ccccc3)cc2)C(=O)N=C2SC(Cc3ccccc3)=NN21 ZINC000015855816 556023959 /nfs/dbraw/zinc/02/39/59/556023959.db2.gz NMRHJTLTFUQENQ-WLKIOIGBSA-N 0 0 482.565 5.006 50 10 JKCARN CCOc1cc(/C=C2/C(=N)N3N=C(c4ccccc4C)SC3=NC2=O)ccc1OCc1ccccc1 ZINC000015855851 556023979 /nfs/dbraw/zinc/02/39/79/556023979.db2.gz POSDFHWHBMDUFI-ZFLZBDSRSA-N 0 0 496.592 5.640 50 10 JKCARN O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)N1CCC(Cc2ccccc2)CC1 ZINC000015856643 556024647 /nfs/dbraw/zinc/02/46/47/556024647.db2.gz SWMGPAKEQUBOIH-OQKWZONESA-N 0 0 485.074 5.413 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)ccc1OCCCOc1ccc(C)c(C)c1 ZINC000015857336 556024887 /nfs/dbraw/zinc/02/48/87/556024887.db2.gz UHMWHHCKUNYUKQ-XQNSMLJCSA-N 0 0 471.644 5.771 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCCOc1cc(C)ccc1C(C)C ZINC000015857143 556024903 /nfs/dbraw/zinc/02/49/03/556024903.db2.gz AFKKOCWGVMNXCB-LFVJCYFKSA-N 0 0 485.671 6.196 50 10 JKCARN COc1ccc(OCCCOc2ccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)cc2)cc1 ZINC000015857272 556024948 /nfs/dbraw/zinc/02/49/48/556024948.db2.gz OGYXKHFXUHJKLT-HKOYGPOVSA-N 0 0 477.607 5.949 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCCOc1ccc(C(C)(C)C)cc1 ZINC000015857366 556025221 /nfs/dbraw/zinc/02/52/21/556025221.db2.gz XRGCDOOWDMDXAD-HAVVHWLPSA-N 0 0 485.671 6.062 50 10 JKCARN COc1ccc(OCCCOc2cccc(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)c2)cc1 ZINC000015857342 556025267 /nfs/dbraw/zinc/02/52/67/556025267.db2.gz ZTSWEKIHNZKIME-XIEYBQDHSA-N 0 0 491.634 5.945 50 10 JKCARN CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccccc1Cl)N1CCOCC1)c(O)c1ccccc21 ZINC000023224626 556032179 /nfs/dbraw/zinc/03/21/79/556032179.db2.gz FYLSIXQOIAVQKT-XMMPIXPASA-N 0 0 479.960 5.852 50 10 JKCARN CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1OCc1c(Cl)cccc1Cl ZINC000023402426 556051624 /nfs/dbraw/zinc/05/16/24/556051624.db2.gz ZDHUTBJUXORCPW-ZHZULCJRSA-N 0 0 481.379 6.777 50 10 JKCARN O=C(CCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)Nc1nc2ccccc2s1 ZINC000015906115 556063351 /nfs/dbraw/zinc/06/33/51/556063351.db2.gz BQPYNQGXJUMVBI-WJDWOHSUSA-N 0 0 491.566 5.128 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)NCc1ccc(Cl)cc1 ZINC000015906216 556063359 /nfs/dbraw/zinc/06/33/59/556063359.db2.gz LBDMBKOWASUHMZ-PDGQHHTCSA-N 0 0 496.988 5.239 50 10 JKCARN CCOc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)N=C2C)cc(Br)c1O ZINC000015930272 556070007 /nfs/dbraw/zinc/07/00/07/556070007.db2.gz XGKLBDIREAHTAP-OVCLIPMQSA-N 0 0 480.156 5.122 50 10 JKCARN COc1ccc(-n2c(CCC(=O)NCc3ccc(F)cc3)ccc2-c2ccc(Cl)cc2)cc1 ZINC000023460409 556071831 /nfs/dbraw/zinc/07/18/31/556071831.db2.gz AOXRGQWGZFOLEF-UHFFFAOYSA-N 0 0 462.952 6.194 50 10 JKCARN O=C(CSc1nc2cc(Cl)ccc2s1)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O ZINC000012579428 556078094 /nfs/dbraw/zinc/07/80/94/556078094.db2.gz LZCWUVGMOQNHGT-UHFFFAOYSA-N 0 0 499.400 6.109 50 10 JKCARN COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])c1C ZINC000015980065 556099191 /nfs/dbraw/zinc/09/91/91/556099191.db2.gz HTINYGOSVDZOFS-UHFFFAOYSA-N 0 0 492.315 5.113 50 10 JKCARN O=C(c1ccccc1)[C@@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21 ZINC000015997030 556103565 /nfs/dbraw/zinc/10/35/65/556103565.db2.gz RGSOCVRCBMLVOG-KCHLEUMXSA-N 0 0 482.539 5.398 50 10 JKCARN CC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12 ZINC000015997157 556103637 /nfs/dbraw/zinc/10/36/37/556103637.db2.gz UIOCVXAKKKONAX-CCDWMCETSA-N 0 0 498.376 5.472 50 10 JKCARN O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21 ZINC000015999075 556104327 /nfs/dbraw/zinc/10/43/27/556104327.db2.gz RSPFGXULXYEQBE-AWCRTANDSA-N 0 0 499.541 6.142 50 10 JKCARN COc1ccc(OC)c([C@@H]2[C@H](C(C)=O)N3c4cc(C)ccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1 ZINC000016000656 556105319 /nfs/dbraw/zinc/10/53/19/556105319.db2.gz LLHHOLOFRVTWOU-IARZGTGTSA-N 0 0 493.559 5.035 50 10 JKCARN CC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12 ZINC000016000861 556105655 /nfs/dbraw/zinc/10/56/55/556105655.db2.gz SUMIHMPKXQSMDL-CCDWMCETSA-N 0 0 488.370 6.016 50 10 JKCARN CCOc1ccccc1[C@@H]1[C@H](C(C)=O)N2c3ccc(Cl)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O ZINC000016000813 556105700 /nfs/dbraw/zinc/10/57/00/556105700.db2.gz CHLPFJRWDPCCPG-VJGNERBWSA-N 0 0 497.978 5.761 50 10 JKCARN CC(=O)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12 ZINC000016001316 556106446 /nfs/dbraw/zinc/10/64/46/556106446.db2.gz RJDRRLWMJNDVLV-CCDWMCETSA-N 0 0 498.922 5.271 50 10 JKCARN O=C(c1ccc(F)cc1)[C@@H]1[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21 ZINC000016007214 556107959 /nfs/dbraw/zinc/10/79/59/556107959.db2.gz CCWBFFAKEAZBOD-NHKHRBQYSA-N 0 0 499.541 6.142 50 10 JKCARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N21 ZINC000016007501 556107971 /nfs/dbraw/zinc/10/79/71/556107971.db2.gz SOUDAMGPZWSNBN-HJOGWXRNSA-N 0 0 485.967 5.982 50 10 JKCARN CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(Cl)cc1)N1CCOCC1)c(O)c1ccccc21 ZINC000024102778 556121604 /nfs/dbraw/zinc/12/16/04/556121604.db2.gz KGVORNGMQAKFHL-DEOSSOPVSA-N 0 0 479.960 5.852 50 10 JKCARN COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1OC ZINC000016116038 556126852 /nfs/dbraw/zinc/12/68/52/556126852.db2.gz IUYQUEOOTJBBCE-KGENOOAVSA-N 0 0 484.643 5.249 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OC(=O)c4cccs4)c(OCC)c3)C2=N)S1 ZINC000016247415 556130785 /nfs/dbraw/zinc/13/07/85/556130785.db2.gz YOIYHOQRKJVLKQ-SNMDACFJSA-N 0 0 482.587 5.175 50 10 JKCARN Cc1ccccc1C1=NN2C(=NC(=O)/C(=C\c3cccc(OC(=O)c4ccccc4F)c3)C2=N)S1 ZINC000016247476 556130853 /nfs/dbraw/zinc/13/08/53/556130853.db2.gz WEVFSBRRIPDMSE-YYXRKYKDSA-N 0 0 484.512 5.021 50 10 JKCARN CN(C)c1ccc([C@H](CNC(=O)c2c(F)cccc2Cl)N2CCc3ccccc3C2)cc1 ZINC000016914182 556177895 /nfs/dbraw/zinc/17/78/95/556177895.db2.gz KHAXQMLMJLVLIC-DEOSSOPVSA-N 0 0 451.973 5.075 50 10 JKCARN COc1ccc(CCNC(=O)CCc2ccc(-c3ccc(Cl)cc3)n2-c2ccc(OC)cc2)cc1 ZINC000025143044 556182204 /nfs/dbraw/zinc/18/22/04/556182204.db2.gz YJZOHQYGNCIQCG-UHFFFAOYSA-N 0 0 489.015 6.106 50 10 biogenic JKCARN COc1ccc(-n2c(CCC(=O)NCc3ccccc3OC)ccc2-c2ccc(Cl)cc2)cc1 ZINC000025143088 556182331 /nfs/dbraw/zinc/18/23/31/556182331.db2.gz DYACVUPZCYEXGZ-UHFFFAOYSA-N 0 0 474.988 6.064 50 10 JKCARN CC(=O)Nc1ccc(-n2c(CCC(=O)N3CCc4ccccc4C3)ccc2-c2ccc(F)cc2)cc1 ZINC000025148788 556188144 /nfs/dbraw/zinc/18/81/44/556188144.db2.gz HFYTUCLLUMXNIY-UHFFFAOYSA-N 0 0 481.571 5.759 50 10 JKCARN Cc1c2ccccc2oc1C(=O)Oc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1 ZINC000017045790 556211167 /nfs/dbraw/zinc/21/11/67/556211167.db2.gz VWHHPOOJBMPFNX-BKUYFWCQSA-N 0 0 475.547 5.955 50 10 JKCARN Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C)n1-c1ccc(Br)cc1 ZINC000025389992 556211892 /nfs/dbraw/zinc/21/18/92/556211892.db2.gz CVXDAVQUVRMQFW-UHFFFAOYSA-N 0 0 491.725 5.458 50 10 JKCARN CCOc1cc(Br)cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[C@H](C(C)(C)C)C4)c1O ZINC000017085960 556215711 /nfs/dbraw/zinc/21/57/11/556215711.db2.gz NLEGVGSCSJKPRL-WLRWDXFRSA-N 0 0 479.440 5.620 50 10 JKCARN CCOc1cc(Br)cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[C@@H](C(C)(C)C)C4)c1O ZINC000017085963 556216127 /nfs/dbraw/zinc/21/61/27/556216127.db2.gz NLEGVGSCSJKPRL-NSPYISDASA-N 0 0 479.440 5.620 50 10 JKCARN Oc1ccc(Br)cc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccccc3)=NN21 ZINC000025576390 556222858 /nfs/dbraw/zinc/22/28/58/556222858.db2.gz DKOXKNWDFOGJHH-KNQAVFIVSA-N 0 0 490.184 6.704 50 10 JKCARN Oc1ccc(Cl)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025577254 556223486 /nfs/dbraw/zinc/22/34/86/556223486.db2.gz JJBMMVFNUIDPEW-ZEQKJWHPSA-N 0 0 461.348 7.095 50 10 JKCARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(Br)ccc2O)cc1 ZINC000025577649 556223747 /nfs/dbraw/zinc/22/37/47/556223747.db2.gz UIYHQXLOTCBVOF-NZQKXSOJSA-N 0 0 485.765 6.059 50 10 JKCARN Oc1ccc(Br)cc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 ZINC000025579401 556224957 /nfs/dbraw/zinc/22/49/57/556224957.db2.gz GJJCJUAAIXWKPV-KNQAVFIVSA-N 0 0 490.184 6.704 50 10 JKCARN CCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2)SC1=S ZINC000025581331 556225230 /nfs/dbraw/zinc/22/52/30/556225230.db2.gz SEAZZUYANIUWPK-HKOYGPOVSA-N 0 0 491.682 6.720 50 10 JKCARN C[C@@H](c1ccccc1)N1C(=O)/C(=C2\c3ccccc3N(Cc3ccccc3)C2=O)SC1=S ZINC000025581012 556225266 /nfs/dbraw/zinc/22/52/66/556225266.db2.gz XCANHBAVYHKNLM-ANZZGNCFSA-N 0 0 456.592 5.566 50 10 JKCARN CCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S ZINC000025581308 556225294 /nfs/dbraw/zinc/22/52/94/556225294.db2.gz LOVIQUAJYRQKBG-XIEYBQDHSA-N 0 0 483.662 7.084 50 10 JKCARN CC(C)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S ZINC000025581392 556225494 /nfs/dbraw/zinc/22/54/94/556225494.db2.gz FCPJCWZAWGFRHC-BUVRLJJBSA-N 0 0 469.635 6.550 50 10 JKCARN CC(=O)N(c1nc(C=C2SC(Nc3ccc(C)cc3)=NC2=O)cs1)c1ccc(F)cc1F ZINC000013038120 556235014 /nfs/dbraw/zinc/23/50/14/556235014.db2.gz SYQXCYPMTPYHHL-GRSHGNNSSA-N 0 0 470.526 5.497 50 10 JKCARN O=C1/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000017241559 556243252 /nfs/dbraw/zinc/24/32/52/556243252.db2.gz VKAYWIZBSNCWHB-IMRQLAEWSA-N 0 0 493.494 6.147 50 10 JKCARN COc1cc(C=C2SC(Nc3ccccc3C)=NC2=O)ccc1OC(=O)c1ccccc1Cl ZINC000013041954 556248008 /nfs/dbraw/zinc/24/80/08/556248008.db2.gz BYHRZVXGWGMSTI-HMAPJEAMSA-N 0 0 478.957 5.959 50 10 JKCARN CCOC(=O)c1ccc(-c2ccc(/C=C3/C=C(c4ccccc4)N(c4ccccc4OC)C3=O)o2)cc1 ZINC000017264933 556248471 /nfs/dbraw/zinc/24/84/71/556248471.db2.gz YNSJTMZCXXUBJT-CLCOLTQESA-N 0 0 491.543 6.603 50 10 JKCARN CCOC(=O)c1ccc(/C=C2/C=C(c3ccccc3)N(c3ccc(Nc4ccccc4)cc3)C2=O)cc1 ZINC000017264971 556248543 /nfs/dbraw/zinc/24/85/43/556248543.db2.gz YUZXXJMKDRTRPC-QLYXXIJNSA-N 0 0 486.571 7.078 50 10 JKCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(N3C[C@H](C)C[C@@H](C)C3)nc12 ZINC000026531646 556255393 /nfs/dbraw/zinc/25/53/93/556255393.db2.gz IRMWWONYJGHRQL-LGVQKSJGSA-N 0 0 496.702 5.019 50 10 JKCARN CCCCOc1ccccc1/C=C1/SC(=S)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000026532048 556255762 /nfs/dbraw/zinc/25/57/62/556255762.db2.gz SJIJMFXYIPLASH-LTGZKZEYSA-N 0 0 479.627 5.069 50 10 JKCARN CCc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(c5ccc(C)cc5)SC4=NC3=O)c2C)cc1 ZINC000026580619 556257427 /nfs/dbraw/zinc/25/74/27/556257427.db2.gz ACRFSBUVLOLWFD-IJQXDZDCSA-N 0 0 467.598 5.632 50 10 JKCARN COc1cc(/C=C2\C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1OCc1ccccc1Cl ZINC000026680991 556258638 /nfs/dbraw/zinc/25/86/38/556258638.db2.gz OGAZVKRNXGAABX-LEXTUMAWSA-N 0 0 482.993 5.593 50 10 JKCARN CCCCCOc1ccc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000026687211 556259064 /nfs/dbraw/zinc/25/90/64/556259064.db2.gz UMHLVKGSUDLAMY-OQKWZONESA-N 0 0 493.654 5.459 50 10 JKCARN CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1 ZINC000017373726 556260546 /nfs/dbraw/zinc/26/05/46/556260546.db2.gz FCIQDJMYSYNNRW-XDHOZWIPSA-N 0 0 462.999 5.662 50 10 JKCARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000013069678 556266480 /nfs/dbraw/zinc/26/64/80/556266480.db2.gz ODKCLLJHNBVSMY-ZLOXQWCVSA-N 0 0 462.377 5.084 50 10 JKCARN CCN1C(=O)/C(=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)SC1=S ZINC000026965333 556267220 /nfs/dbraw/zinc/26/72/20/556267220.db2.gz FCSLPZZHKTYNLN-BOPFTXTBSA-N 0 0 490.027 6.004 50 10 JKCARN O=C(Oc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1)c1ccc(Cl)cc1 ZINC000026965561 556267268 /nfs/dbraw/zinc/26/72/68/556267268.db2.gz KTQDXVKKXVDUAE-JWGURIENSA-N 0 0 480.010 6.003 50 10 JKCARN O=C(Oc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000026965753 556267506 /nfs/dbraw/zinc/26/75/06/556267506.db2.gz SBJQQKZBFUJBSR-STZFKDTASA-N 0 0 476.535 5.215 50 10 JKCARN O=C(Oc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1)c1cccc([N+](=O)[O-])c1 ZINC000026965684 556267510 /nfs/dbraw/zinc/26/75/10/556267510.db2.gz SVKFEGJEFOJCBQ-JCMHNJIXSA-N 0 0 490.562 5.258 50 10 JKCARN CCN1C(=O)/C(=C/c2ccc(OC(=O)[C@H]3[C@H](C=C(Cl)Cl)C3(C)C)c(OC)c2)SC1=S ZINC000026967613 556267916 /nfs/dbraw/zinc/26/79/16/556267916.db2.gz LUUMIZUKMPKEBE-JWTIAOEASA-N 0 0 486.442 5.413 50 10 JKCARN CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)cc2)cc1 ZINC000027015528 556268187 /nfs/dbraw/zinc/26/81/87/556268187.db2.gz ZMLIYQRPASELQH-FLVGQNKLSA-N 0 0 481.639 5.584 50 10 JKCARN O=C(/C=C/c1ccc(Cl)cc1)Oc1ccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000027015585 556268226 /nfs/dbraw/zinc/26/82/26/556268226.db2.gz WBBGXCBHZZOJNF-WFENWIQFSA-N 0 0 486.014 5.339 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)cc1 ZINC000027016915 556268810 /nfs/dbraw/zinc/26/88/10/556268810.db2.gz JXTXCXHRWUDSGR-RVPYRKDQSA-N 0 0 488.613 5.018 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C ZINC000027017804 556269385 /nfs/dbraw/zinc/26/93/85/556269385.db2.gz JYYBKDBAQIPXHJ-LVLPKJHMSA-N 0 0 472.415 5.023 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OC(=O)[C@@H]1[C@H](C=C(Cl)Cl)C1(C)C ZINC000027017815 556269408 /nfs/dbraw/zinc/26/94/08/556269408.db2.gz JYYBKDBAQIPXHJ-GQPFFEOZSA-N 0 0 472.415 5.023 50 10 JKCARN CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S ZINC000027018124 556269629 /nfs/dbraw/zinc/26/96/29/556269629.db2.gz YPPMHLUWOLICBI-QNGOZBTKSA-N 0 0 468.047 6.584 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCC3)=NC2=O)cc1 ZINC000027018092 556269639 /nfs/dbraw/zinc/26/96/39/556269639.db2.gz DCTHCYZXHDJCKP-QJOMJCCJSA-N 0 0 458.587 5.394 50 10 JKCARN CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2)SC1=S ZINC000027018155 556269658 /nfs/dbraw/zinc/26/96/58/556269658.db2.gz SEAZZUYANIUWPK-MOHJPFBDSA-N 0 0 491.682 6.720 50 10 JKCARN CC(C)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S ZINC000027018204 556269671 /nfs/dbraw/zinc/26/96/71/556269671.db2.gz RGBVEHBRGSUACC-NDENLUEZSA-N 0 0 464.572 5.305 50 10 JKCARN CCCC(=O)N[C@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl ZINC000018044674 556279387 /nfs/dbraw/zinc/27/93/87/556279387.db2.gz ULTCHVCSGSYBFV-LDJRNAMNSA-N 0 0 472.829 6.001 50 10 JKCARN O=C(c1ccccc1)c1cc(Cl)ccc1Nc1nc2ccc(Cl)cc2c(-c2ccccc2)n1 ZINC000027499176 556281064 /nfs/dbraw/zinc/28/10/64/556281064.db2.gz SDOKYBZUHILOAF-UHFFFAOYSA-N 0 0 470.359 7.578 50 10 JKCARN O=C1/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C=C(c2ccccc2)N1c1ccccc1Cl ZINC000027519419 556282486 /nfs/dbraw/zinc/28/24/86/556282486.db2.gz HGINAEWNYAALJI-NBVRZTHBSA-N 0 0 492.789 8.378 50 10 JKCARN CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)Nc2cccc(F)c2)cc1 ZINC000027520805 556283570 /nfs/dbraw/zinc/28/35/70/556283570.db2.gz CCMWQDYDHPVBTK-HYARGMPZSA-N 0 0 482.353 5.064 50 10 JKCARN Cc1cccc(NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2Br)c1 ZINC000027520815 556283584 /nfs/dbraw/zinc/28/35/84/556283584.db2.gz DNOBXQKOKGAFCF-XQNSMLJCSA-N 0 0 478.390 5.233 50 10 JKCARN Cc1ccc(C(C)C)c(OCC(=O)N(Cc2ccccc2O)c2c(C(C)C)cccc2C(C)C)c1 ZINC000027522178 556285762 /nfs/dbraw/zinc/28/57/62/556285762.db2.gz ZUVNDTJABRFXSQ-UHFFFAOYSA-N 0 0 473.657 7.683 50 10 JKCARN CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)COC3=O)o1 ZINC000027527776 556289267 /nfs/dbraw/zinc/28/92/67/556289267.db2.gz ZAVZCRDNTLPRMM-JAIQZWGSSA-N 0 0 452.388 5.442 50 10 JKCARN COc1cc(C=C2SC(Nc3cc(C)ccc3C)=NC2=O)ccc1OC(=O)c1ccccc1F ZINC000013096077 556289651 /nfs/dbraw/zinc/28/96/51/556289651.db2.gz WQWNWPBUTRMBCM-UCQKPKSFSA-N 0 0 476.529 5.753 50 10 JKCARN COc1ccc2c(CC(=O)OCC(=O)c3cc(C)n(-c4ccc(Cl)c(Cl)c4)c3C)coc2c1 ZINC000013096621 556291165 /nfs/dbraw/zinc/29/11/65/556291165.db2.gz KMZQQQIZXDWIMF-UHFFFAOYSA-N 0 0 486.351 6.124 50 10 JKCARN CCCCCNC(C)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(C)cc1 ZINC000027531151 556291351 /nfs/dbraw/zinc/29/13/51/556291351.db2.gz YLRXTGRXAFIAAH-NKFKGCMQSA-N 0 0 464.660 6.153 50 10 JKCARN COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCCOCCOc1ccccc1C ZINC000027531782 556292326 /nfs/dbraw/zinc/29/23/26/556292326.db2.gz NEHIFMGCXHAGOT-NCELDCMTSA-N 0 0 486.568 5.284 50 10 JKCARN CCCCc1ccc(-c2nc3ccccc3c(=O)n2NCc2cc(Br)ccc2O)cc1 ZINC000027532314 556292773 /nfs/dbraw/zinc/29/27/73/556292773.db2.gz RGZVVZJTDLUBRA-UHFFFAOYSA-N 0 0 478.390 5.618 50 10 JKCARN Cc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(Cc5ccccc5)SC4=NC3=O)cc2)cc1 ZINC000027549283 556295694 /nfs/dbraw/zinc/29/56/94/556295694.db2.gz UQQKCAYNSSVANA-SUJAKXCHSA-N 0 0 496.592 5.315 50 10 JKCARN Cc1ccc(Sc2ccc(/C=C3/C(=N)N4N=C(c5ccccc5C)SC4=NC3=O)o2)cc1 ZINC000027549249 556295747 /nfs/dbraw/zinc/29/57/47/556295747.db2.gz RHCUBIPUQADPEB-QGUUBAPPSA-N 0 0 458.568 5.715 50 10 JKCARN Cc1cccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(Cc5ccccc5)SC4=NC3=O)cc2)c1 ZINC000027549288 556295788 /nfs/dbraw/zinc/29/57/88/556295788.db2.gz IMQHKIIWRAPEGF-SUJAKXCHSA-N 0 0 496.592 5.315 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000027549241 556295796 /nfs/dbraw/zinc/29/57/96/556295796.db2.gz FCUFAISHLDRCHC-VKPUNFQASA-N 0 0 457.534 5.095 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1ccc(Br)cc1 ZINC000027549675 556296069 /nfs/dbraw/zinc/29/60/69/556296069.db2.gz KSFXHPKJKBEMEW-LLXFEKPOSA-N 0 0 496.312 5.038 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OCCOc1c(C)cccc1C ZINC000027549667 556296102 /nfs/dbraw/zinc/29/61/02/556296102.db2.gz XYFUQMGOKBBPMP-XGCFFSCVSA-N 0 0 492.601 5.045 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4[C@@H](C)CC)cc3)C2=N)S1 ZINC000027549610 556296177 /nfs/dbraw/zinc/29/61/77/556296177.db2.gz UBDWAVHVHDIFKT-CYQWDMDMSA-N 0 0 476.602 5.687 50 10 JKCARN COc1ccccc1NC(=O)c1cc2ccccc2c(C[NH+]2CCN(c3ccccc3)CC2)c1[O-] ZINC000013098095 556296505 /nfs/dbraw/zinc/29/65/05/556296505.db2.gz RNDKVHIPVXAVBD-UHFFFAOYSA-N 0 0 467.569 5.129 50 10 JKCARN O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@H]21 ZINC000018173598 556297960 /nfs/dbraw/zinc/29/79/60/556297960.db2.gz XTRRGNSKQSRNBD-IXFSTUDKSA-N 0 0 454.784 7.704 50 10 JKCARN CCN(CC)c1ccc([C@@H](Nc2ccc(C(=O)OC)cc2)P(=O)(OC(C)C)OC(C)C)cc1 ZINC000027570674 556298121 /nfs/dbraw/zinc/29/81/21/556298121.db2.gz RTDYWWKRGDIARO-DEOSSOPVSA-N 0 0 476.554 6.473 50 10 JKCARN Cc1ccc(OCCCn2cc(/C=C3/C(=N)N4C=CSC4=NC3=O)c3ccccc32)c(C)c1 ZINC000027572559 556298891 /nfs/dbraw/zinc/29/88/91/556298891.db2.gz ICKAVBIQXUHQNX-QGNOBFDASA-N 0 0 456.571 5.504 50 10 JKCARN CCc1ccc(OCCCn2cc(/C=C3/C(=N)N4C=CSC4=NC3=O)c3ccccc32)cc1 ZINC000027572566 556298931 /nfs/dbraw/zinc/29/89/31/556298931.db2.gz PWXJUNBCHKHINE-YRKOIEFQSA-N 0 0 456.571 5.450 50 10 JKCARN Cc1cc(OCCCn2cc(/C=C3/C(=N)N4C=CSC4=NC3=O)c3ccccc32)cc(C)c1Cl ZINC000027572647 556299222 /nfs/dbraw/zinc/29/92/22/556299222.db2.gz IYRGGRRGBJCJDO-WTPQPOPRSA-N 0 0 491.016 6.158 50 10 JKCARN COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C\c2ccc(OCc3ccccc3)c(OC)c2)cc1 ZINC000018194720 556301972 /nfs/dbraw/zinc/30/19/72/556301972.db2.gz JWRBVJPTVVACJK-DIBXZPPDSA-N 0 0 490.559 6.117 50 10 JKCARN O=C(COC(=O)c1cc2c3c(c1)[C@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@H]21)c1ccc(Br)cc1 ZINC000018255904 556317170 /nfs/dbraw/zinc/31/71/70/556317170.db2.gz YKJMQPTYJSHAOV-UDKICSLYSA-N 0 0 490.397 5.642 50 10 JKCARN Clc1c(/N=N/c2cc(Cl)nc(Cl)c2)sc(Nc2ccccc2)c1-c1ccc(Cl)cc1 ZINC000028294491 556329828 /nfs/dbraw/zinc/32/98/28/556329828.db2.gz GGSVTBOJMDNIES-ZQHSETAFSA-N 0 0 494.234 9.583 50 10 JKCARN CCN1C(=O)/C(=C\c2ccc(OC)c(COc3c(Cl)cc(Cl)cc3Cl)c2)SC1=S ZINC000028296308 556330526 /nfs/dbraw/zinc/33/05/26/556330526.db2.gz WUOQFOCJHCHHIR-REZTVBANSA-N 0 0 488.845 6.456 50 10 JKCARN Cc1cc(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c(C)n1-c1ccc2c(c1)OCO2 ZINC000013129069 556350700 /nfs/dbraw/zinc/35/07/00/556350700.db2.gz KAJBDEDCBNSCRM-UHFFFAOYSA-N 0 0 491.931 5.010 50 10 JKCARN COc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4CCCC[C@@H]4C)c3oc2C(F)(F)F)cc1 ZINC000019596412 556356544 /nfs/dbraw/zinc/35/65/44/556356544.db2.gz ZTUCLIOXFQERGZ-AWEZNQCLSA-N 0 0 463.452 5.693 50 10 biogenic JKCARN Cc1cc(C(=O)COC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)c(C)n1-c1ccc(F)cc1 ZINC000013133676 556359498 /nfs/dbraw/zinc/35/94/98/556359498.db2.gz PJRZMLDKCRJEPV-KRWDZBQOSA-N 0 0 493.535 5.417 50 10 JKCARN Cc1ccc(-c2ccc(/C=C3/C(=N)N4N=C(COc5ccccc5)SC4=NC3=O)o2)cc1Cl ZINC000030735180 556370554 /nfs/dbraw/zinc/37/05/54/556370554.db2.gz XMGIFXRRTGVXNJ-QLSUFNALSA-N 0 0 476.945 5.607 50 10 JKCARN Cc1cc(C)cc(Oc2c(=O)c3ccc([O-])c(C[N@H+]4CCCC[C@H]4C)c3oc2C(F)(F)F)c1 ZINC000019791757 556370723 /nfs/dbraw/zinc/37/07/23/556370723.db2.gz KWHQULMVYBEZAL-MRXNPFEDSA-N 0 0 461.480 6.301 50 10 JKCARN Cc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@H+](C)Cc4ccccc4)c3oc2C(F)(F)F)cc1 ZINC000019792877 556371487 /nfs/dbraw/zinc/37/14/87/556371487.db2.gz YBEOYEQXGOOEPV-UHFFFAOYSA-N 0 0 469.459 6.250 50 10 JKCARN CC1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc32)CC1 ZINC000019793000 556371842 /nfs/dbraw/zinc/37/18/42/556371842.db2.gz YWXOTRGQVIJBOY-UHFFFAOYSA-N 0 0 467.871 6.195 50 10 JKCARN CCc1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCC(C)CC4)c3oc2C(F)(F)F)cc1 ZINC000019793028 556371848 /nfs/dbraw/zinc/37/18/48/556371848.db2.gz QWKAJIBECJKOIT-UHFFFAOYSA-N 0 0 461.480 6.104 50 10 JKCARN CCCC[N@H+](C)Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc21 ZINC000019793018 556371882 /nfs/dbraw/zinc/37/18/82/556371882.db2.gz VSVWCICSXGJLQD-UHFFFAOYSA-N 0 0 455.860 6.195 50 10 JKCARN CC[C@@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc21 ZINC000019793009 556371922 /nfs/dbraw/zinc/37/19/22/556371922.db2.gz LTTJJPZWSGWROU-CQSZACIVSA-N 0 0 481.898 6.728 50 10 JKCARN CCc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@H+]4CCCC[C@H]4CC)c3oc2C(F)(F)F)cc1 ZINC000019793035 556371931 /nfs/dbraw/zinc/37/19/31/556371931.db2.gz MWWJRPJENUISAC-QGZVFWFLSA-N 0 0 475.507 6.637 50 10 JKCARN C[C@@H]1CCC[N@H+](Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc32)C1 ZINC000019793087 556372218 /nfs/dbraw/zinc/37/22/18/556372218.db2.gz YBBDCPBIUZPMRL-CYBMUJFWSA-N 0 0 467.871 6.195 50 10 JKCARN CCc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4CCC[C@H](C)C4)c3oc2C(F)(F)F)cc1 ZINC000019793090 556372384 /nfs/dbraw/zinc/37/23/84/556372384.db2.gz RZHTXXXIHVYPGJ-HNNXBMFYSA-N 0 0 461.480 6.104 50 10 JKCARN CCOc1ccccc1Oc1c(=O)c2ccc([O-])c(C[NH+]3CCC(C)CC3)c2oc1C(F)(F)F ZINC000019793160 556372699 /nfs/dbraw/zinc/37/26/99/556372699.db2.gz YVBQUHBIUDTADI-UHFFFAOYSA-N 0 0 477.479 5.940 50 10 JKCARN Cc1cc(C)c(C)c(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCC(C)CC4)c3oc2C(F)(F)F)c1 ZINC000019793912 556373408 /nfs/dbraw/zinc/37/34/08/556373408.db2.gz MPVMFOOSCSKQPJ-UHFFFAOYSA-N 0 0 475.507 6.467 50 10 JKCARN Cc1cc(C)c(C)c(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCCCCC4)c3oc2C(F)(F)F)c1 ZINC000019793915 556373495 /nfs/dbraw/zinc/37/34/95/556373495.db2.gz JRDXVXIDXLORFG-UHFFFAOYSA-N 0 0 475.507 6.611 50 10 JKCARN CCC[NH+](CCC)Cc1c([O-])ccc2c(=O)c(Oc3ccc(C)c(C)c3)c(C(F)(F)F)oc21 ZINC000019793920 556373613 /nfs/dbraw/zinc/37/36/13/556373613.db2.gz SZGFPPDBHXGQCK-UHFFFAOYSA-N 0 0 463.496 6.549 50 10 JKCARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCC3)=NC2=O)cc1C ZINC000019800569 556377807 /nfs/dbraw/zinc/37/78/07/556377807.db2.gz AKOSWMZFEVKTBH-BWAHOGKJSA-N 0 0 486.641 6.093 50 10 JKCARN N=C1/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000030855845 556379731 /nfs/dbraw/zinc/37/97/31/556379731.db2.gz JIAXMLIBHLQVPB-KUYAPCGNSA-N 0 0 476.901 5.812 50 10 JKCARN Cc1ccc(OCCn2cccc2/C=C2/C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)c(C)c1 ZINC000030855949 556379869 /nfs/dbraw/zinc/37/98/69/556379869.db2.gz CCMJRZLODITLKW-ZLLSNJOHSA-N 0 0 475.618 5.383 50 10 JKCARN Cc1cc(/C=C2\SC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1cccc2ccccc21 ZINC000030930104 556388121 /nfs/dbraw/zinc/38/81/21/556388121.db2.gz FYORBNDXPRTZNJ-IWIPYMOSSA-N 0 0 458.583 6.792 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(CSc2ccccc2)=NN1c1ccccc1 ZINC000031934198 556411070 /nfs/dbraw/zinc/41/10/70/556411070.db2.gz OZPWIMKZFJHAFC-HAVVHWLPSA-N 0 0 481.533 6.433 50 10 JKCARN N=C1/C(=C/c2ccc(-c3ccccc3Cl)o2)C(=O)N=C2SC(Cc3ccc(Cl)cc3)=NN21 ZINC000031976519 556412219 /nfs/dbraw/zinc/41/22/19/556412219.db2.gz ISSKLNVVAXTATO-ACKDDNJSSA-N 0 0 481.364 6.115 50 10 JKCARN Brc1ccccc1[C@@H]1Nc2ccc(I)cc2[C@@H]2C=CC[C@H]21 ZINC000032180997 556433115 /nfs/dbraw/zinc/43/31/15/556433115.db2.gz GFWJYDYKVXVUSA-SNUQEOBHSA-N 0 0 452.133 5.880 50 10 JKCARN CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1cccc(OCc2ccccc2)c1 ZINC000032669134 556467579 /nfs/dbraw/zinc/46/75/79/556467579.db2.gz IVDUJTXNZYOVTJ-BOPFTXTBSA-N 0 0 458.386 5.767 50 10 JKCARN COc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)Nc3nc4ccccc4s3)C2=O)cc1 ZINC000032701748 556471946 /nfs/dbraw/zinc/47/19/46/556471946.db2.gz KBYPKSBGRPLKIC-HMMYKYKNSA-N 0 0 497.667 5.705 50 10 JKCARN Cc1cc(C(=O)N2CCC(C(=O)NCc3ccccc3)CC2)c(C)n1-c1cccc(C(C)C)c1 ZINC000032928352 556545248 /nfs/dbraw/zinc/54/52/48/556545248.db2.gz UDRLEMGMNXYCBI-UHFFFAOYSA-N 0 0 457.618 5.386 50 10 JKCARN CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[C@@H]1Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3O[C@@H]1N2 ZINC000032936465 556551490 /nfs/dbraw/zinc/55/14/90/556551490.db2.gz JTWRZYPDIVHLQP-UIOOFZCWSA-N 0 0 464.694 7.838 50 10 JKCARN Cc1cccc(N[C@@H](c2cccc(OCc3ccccc3)c2)c2ccc3ccc(C)nc3c2O)n1 ZINC000008452919 562939469 /nfs/dbraw/zinc/93/94/69/562939469.db2.gz IOTRZXZUAZMJBV-NDEPHWFRSA-N 0 0 461.565 6.733 50 10 JKCARN O=C(c1ccc(F)cc1)[C@@H]1[C@@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@@H]2c3ccccc3C=NN12 ZINC000008691477 562954065 /nfs/dbraw/zinc/95/40/65/562954065.db2.gz JFBRTGRVLAIKJV-OBDYRVMHSA-N 0 0 490.490 5.224 50 10 aggregator JKCARN CCOc1cccc([C@H]2CC(c3ccc(Br)cc3)=N[C@H](c3ccc(F)cc3)N2)c1O ZINC000053363045 569588263 /nfs/dbraw/zinc/58/82/63/569588263.db2.gz SZHSVUBFUZCZAE-QPPBQGQZSA-N 0 0 469.354 5.915 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=N[C@@H](c3ccc(Cl)cc3)N2)c1O ZINC000053363260 569588266 /nfs/dbraw/zinc/58/82/66/569588266.db2.gz DKTJEGHYHGSWGG-NBGIEHNGSA-N 0 0 450.922 5.396 50 10 JKCARN CCc1ccc(C2=N[C@@H](c3ccc(Br)cc3)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053363205 569588286 /nfs/dbraw/zinc/58/82/86/569588286.db2.gz PTMXBKMBVZYIER-LADGPHEKSA-N 0 0 469.810 6.593 50 10 JKCARN Oc1ccc(Cl)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000053363269 569588295 /nfs/dbraw/zinc/58/82/95/569588295.db2.gz LNGMKWBKWIUQDO-AUSIDOKSSA-N 0 0 485.765 5.759 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(Br)cc3)=N[C@H](c3ccccc3OC)N2)c1O ZINC000053363028 569588304 /nfs/dbraw/zinc/58/83/04/569588304.db2.gz PLMHMPPOHIFTNX-BWKNWUBXSA-N 0 0 481.390 5.785 50 10 JKCARN CCc1ccc(C2=N[C@H](c3ccc(Br)cc3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053363207 569588305 /nfs/dbraw/zinc/58/83/05/569588305.db2.gz PTMXBKMBVZYIER-VWNXMTODSA-N 0 0 469.810 6.593 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc4c(c3)OCO4)=N[C@@H](c3ccc(Cl)cc3)N2)c1O ZINC000053363259 569588308 /nfs/dbraw/zinc/58/83/08/569588308.db2.gz DKTJEGHYHGSWGG-CJFMBICVSA-N 0 0 450.922 5.396 50 10 JKCARN Cc1ccc(C2=N[C@@H](c3ccc(Br)cc3)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053362864 569588313 /nfs/dbraw/zinc/58/83/13/569588313.db2.gz IPAMGTDYJTVOEK-JTHBVZDNSA-N 0 0 455.783 6.339 50 10 JKCARN Cc1ccc(C2=N[C@H](c3ccc(Br)cc3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053362866 569588320 /nfs/dbraw/zinc/58/83/20/569588320.db2.gz IPAMGTDYJTVOEK-GGAORHGYSA-N 0 0 455.783 6.339 50 10 JKCARN CCc1ccc(C2=N[C@@H](c3ccc(Br)cc3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053363203 569588330 /nfs/dbraw/zinc/58/83/30/569588330.db2.gz PTMXBKMBVZYIER-ISKFKSNPSA-N 0 0 469.810 6.593 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3cccc(Br)c3)=N[C@@H](c3ccc(C)cc3)N2)c1O ZINC000053363394 569588344 /nfs/dbraw/zinc/58/83/44/569588344.db2.gz RLCOBVXXSWUARP-WIOPSUGQSA-N 0 0 465.391 6.084 50 10 JKCARN COc1ccccc1[C@@H]1N=C(c2ccc3c(c2)OCO3)C[C@H](c2cc(Br)ccc2O)N1 ZINC000053363285 569588370 /nfs/dbraw/zinc/58/83/70/569588370.db2.gz QVTMWGQFZPDYTJ-NTKDMRAZSA-N 0 0 481.346 5.115 50 10 JKCARN CCOc1cccc([C@H]2CC(c3cccc(Br)c3)=N[C@H](c3ccc(C)cc3)N2)c1O ZINC000053363395 569588372 /nfs/dbraw/zinc/58/83/72/569588372.db2.gz RLCOBVXXSWUARP-RDGATRHJSA-N 0 0 465.391 6.084 50 10 JKCARN COc1cccc(C2=N[C@@H](c3ccc(C)cc3)N[C@@H](c3cc(Br)ccc3O)C2)c1 ZINC000053363312 569588403 /nfs/dbraw/zinc/58/84/03/569588403.db2.gz LYDWAHURVTVJBN-ISKFKSNPSA-N 0 0 451.364 5.694 50 10 JKCARN Oc1ccccc1[C@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000053363424 569588441 /nfs/dbraw/zinc/58/84/41/569588441.db2.gz LZMUTHATKZQRMT-IFMALSPDSA-N 0 0 486.207 6.140 50 10 JKCARN Oc1ccccc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2cccc(Br)c2)N1 ZINC000053363583 569588455 /nfs/dbraw/zinc/58/84/55/569588455.db2.gz ZOKGUESDWSSFEN-WMZHIEFXSA-N 0 0 451.320 5.106 50 10 JKCARN COC(=O)c1ccc([C@H]2N=C(c3cccc(OC)c3)C[C@@H](c3cc(Br)ccc3O)N2)cc1 ZINC000053363562 569588459 /nfs/dbraw/zinc/58/84/59/569588459.db2.gz KRWPFJVKKFYHRR-UPVQGACJSA-N 0 0 495.373 5.172 50 10 JKCARN Oc1ccc(Cl)cc1[C@@H]1CC(c2ccc(Cl)cc2)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000053363639 569588627 /nfs/dbraw/zinc/58/86/27/569588627.db2.gz LLYQNELCWNGVJI-RBBKRZOGSA-N 0 0 476.201 6.684 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3ccc(C)cc3C)N[C@@H](c3cc(Br)ccc3O)C2)cc1 ZINC000053363818 569588670 /nfs/dbraw/zinc/58/86/70/569588670.db2.gz CZSIQBXZOFSPCO-RSXGOPAZSA-N 0 0 479.418 6.393 50 10 JKCARN CCc1ccc(C2=N[C@H](c3ccc(C(=O)OC)cc3)N[C@H](c3cc(Br)ccc3O)C2)cc1 ZINC000053363602 569588707 /nfs/dbraw/zinc/58/87/07/569588707.db2.gz ZGXBJRLLKXUMIV-ZCYQVOJMSA-N 0 0 493.401 5.726 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3ccc(C)cc3C)N[C@H](c3cc(Br)ccc3O)C2)cc1 ZINC000053363821 569588718 /nfs/dbraw/zinc/58/87/18/569588718.db2.gz CZSIQBXZOFSPCO-AHWVRZQESA-N 0 0 479.418 6.393 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=N[C@@H](c3ccc(F)c(Br)c3)N2)c1O ZINC000053364182 569588803 /nfs/dbraw/zinc/58/88/03/569588803.db2.gz ONAHATDBMZKSMT-WIOPSUGQSA-N 0 0 499.380 5.924 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(C)cc3)=N[C@H](c3cc(Br)ccc3OC)N2)c1O ZINC000053364444 569588818 /nfs/dbraw/zinc/58/88/18/569588818.db2.gz QCFGTSVZEBWXSD-NVQXNPDNSA-N 0 0 495.417 6.093 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=N[C@H](c3cc(OC)ccc3OC)N2)c1O ZINC000053364207 569588820 /nfs/dbraw/zinc/58/88/20/569588820.db2.gz QJPBSKBUONBTBC-HOFKKMOUSA-N 0 0 462.546 5.039 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3cccc(Br)c3)=N[C@@H](c3cccc(OC)c3)N2)c1O ZINC000053364278 569588824 /nfs/dbraw/zinc/58/88/24/569588824.db2.gz UPTMLUHGFWIDDZ-WIOPSUGQSA-N 0 0 481.390 5.785 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(C)cc3)=N[C@H](c3ccc(OC)c(Br)c3)N2)c1O ZINC000053364455 569588841 /nfs/dbraw/zinc/58/88/41/569588841.db2.gz CLZHIYIHGRGCQY-GJZUVCINSA-N 0 0 495.417 6.093 50 10 JKCARN CCOc1cccc([C@H]2CC(c3cccc(OC)c3)=N[C@H](c3ccc(F)c(Br)c3)N2)c1O ZINC000053364185 569588847 /nfs/dbraw/zinc/58/88/47/569588847.db2.gz ONAHATDBMZKSMT-RDGATRHJSA-N 0 0 499.380 5.924 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(C)cc3)=N[C@@H](c3cc(Br)ccc3OC)N2)c1O ZINC000053364436 569588868 /nfs/dbraw/zinc/58/88/68/569588868.db2.gz QCFGTSVZEBWXSD-BKMJKUGQSA-N 0 0 495.417 6.093 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/nfs/dbraw/zinc/67/18/14/569671814.db2.gz ZYCMOYAQEWXKPO-UHFFFAOYSA-N 0 0 474.601 6.263 50 10 JKCARN COc1ccc(-n2c(CCC(=O)NCc3ccc(F)cc3Cl)ccc2-c2ccc(Cl)cc2)cc1 ZINC000034915644 569671835 /nfs/dbraw/zinc/67/18/35/569671835.db2.gz OBKLMLVWQBNOCR-UHFFFAOYSA-N 0 0 497.397 6.848 50 10 JKCARN CC(C)(C)C(=O)[C@@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000035078022 569674339 /nfs/dbraw/zinc/67/43/39/569674339.db2.gz QXHJQBLRKOYXPX-DSITVLBTSA-N 0 0 496.994 5.784 50 10 JKCARN O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2)N1CCCc2ccccc21 ZINC000035347562 569681426 /nfs/dbraw/zinc/68/14/26/569681426.db2.gz NXUUFTRTEFEXGF-NOTUOJBMSA-N 0 0 451.526 6.014 50 10 JKCARN COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3Cl)N[C@H](c3cccc(OC)c3O)C2)cc1 ZINC000035351910 569681745 /nfs/dbraw/zinc/68/17/45/569681745.db2.gz CCKWOVPSNGJAMT-XUZZJYLKSA-N 0 0 457.357 5.939 50 10 JKCARN COc1ccccc1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1Cl)N2 ZINC000035354348 569681867 /nfs/dbraw/zinc/68/18/67/569681867.db2.gz ZVWNMHXVFZPFQG-QJMRKGMQSA-N 0 0 466.990 5.976 50 10 JKCARN Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1C(F)(F)F)N2 ZINC000035354362 569681892 /nfs/dbraw/zinc/68/18/92/569681892.db2.gz NYAXZRRLPZAONS-XMERXJNXSA-N 0 0 498.570 6.950 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)Nc1cccc(F)c1 ZINC000035638393 569705688 /nfs/dbraw/zinc/70/56/88/569705688.db2.gz XYWBQDLCJWLIKZ-BOPFTXTBSA-N 0 0 479.396 5.208 50 10 JKCARN CC(C)N1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)SC1=S ZINC000080345695 569707807 /nfs/dbraw/zinc/70/78/07/569707807.db2.gz XUFUTBSLPQSCLB-ZDLGFXPLSA-N 0 0 482.852 6.291 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000080348160 569707877 /nfs/dbraw/zinc/70/78/77/569707877.db2.gz UDCRRUXTAZKCJO-WMIGAGKJSA-N 0 0 460.390 5.676 50 10 JKCARN CCN1C(=O)/C(=C\C=C2\N(CC)c3cc(C(=O)OC)ccc3N2c2ccccc2)SC1=S ZINC000085391543 569709995 /nfs/dbraw/zinc/70/99/95/569709995.db2.gz 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JKCARN CCOc1cccc([C@H]2CC(c3cccc(Br)c3)=N[C@@H](c3ccccc3Cl)N2)c1O ZINC000020763732 195219550 /nfs/dbraw/zinc/21/95/50/195219550.db2.gz PNFRYVQXAHWKSA-ZJSXRUAMSA-N 0 0 485.809 6.429 50 10 JKCARN COc1cccc(C2=N[C@@H](c3ccc(Br)cc3)N[C@H](c3cc(Cl)ccc3O)C2)c1 ZINC000020763680 195219656 /nfs/dbraw/zinc/21/96/56/195219656.db2.gz GJZODOGZZHOHJB-JTHBVZDNSA-N 0 0 471.782 6.039 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3cccc(Br)c3)=N[C@@H](c3ccccc3OC)N2)c1O ZINC000020763768 195219704 /nfs/dbraw/zinc/21/97/04/195219704.db2.gz HWMPTHRLDHJIGD-SQJMNOBHSA-N 0 0 481.390 5.785 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3cccc(Br)c3)=N[C@H](c3ccccc3OC)N2)c1O ZINC000020763776 195219719 /nfs/dbraw/zinc/21/97/19/195219719.db2.gz HWMPTHRLDHJIGD-OFVILXPXSA-N 0 0 481.390 5.785 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc4c(c3)OCO4)=N[C@H](c3ccc(C(F)(F)F)cc3)N2)c1O ZINC000020764103 195219925 /nfs/dbraw/zinc/21/99/25/195219925.db2.gz VPVWWYFEBJMXJY-NLFFAJNJSA-N 0 0 484.474 5.761 50 10 JKCARN CCc1ccc(C2=N[C@H](c3cc(Br)ccc3F)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000020763807 195219982 /nfs/dbraw/zinc/21/99/82/195219982.db2.gz XRSYDPXTAHWBSO-VWNXMTODSA-N 0 0 487.800 6.732 50 10 JKCARN COC(=O)c1ccc([C@@H]2N=C(c3ccc(Br)cc3)C[C@H](c3ccccc3O)N2)cc1 ZINC000020763819 195220035 /nfs/dbraw/zinc/22/00/35/195220035.db2.gz KKPYRESIVVTHNI-FYYLOGMGSA-N 0 0 465.347 5.164 50 10 JKCARN COc1ccc(C2=N[C@H](c3ccc(Cl)cc3Cl)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000020763880 195220041 /nfs/dbraw/zinc/22/00/41/195220041.db2.gz CVGPMJDPWLDNLW-GGAORHGYSA-N 0 0 461.776 6.584 50 10 JKCARN COc1cccc([C@H]2CC(c3ccc(Cl)cc3)=N[C@@H](c3ccc(C(F)(F)F)cc3)N2)c1O ZINC000020764492 195220135 /nfs/dbraw/zinc/22/01/35/195220135.db2.gz BECCOULEDMPGDK-NFBKMPQASA-N 0 0 460.883 6.296 50 10 JKCARN Oc1ccc(Br)cc1[C@H]1CC(c2ccc(Cl)cc2)=N[C@H](c2cccc(F)c2)N1 ZINC000020764748 195220242 /nfs/dbraw/zinc/22/02/42/195220242.db2.gz FKIAAMQDYGTOKK-IRLDBZIGSA-N 0 0 459.746 6.170 50 10 JKCARN 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CC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N12 ZINC000009009475 518219771 /nfs/dbraw/zinc/21/97/71/518219771.db2.gz YGHHAFOYBFPGEP-DSITVLBTSA-N 0 0 498.922 5.271 50 10 JKCARN CC(C)(C)C(=O)N[C@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl ZINC000016790472 518588043 /nfs/dbraw/zinc/58/80/43/518588043.db2.gz WNZMHEXONUZIBK-NWKGHFSSSA-N 0 0 486.856 6.247 50 10 JKCARN CC(C)(C)C1=NN(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 ZINC000016739939 518601303 /nfs/dbraw/zinc/60/13/03/518601303.db2.gz NHFOYWFVYTZTTN-JWGURIENSA-N 0 0 492.000 7.232 50 10 JKCARN CC(C)(C)C1=NN(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1Sc1ccccn1 ZINC000016739914 518601757 /nfs/dbraw/zinc/60/17/57/518601757.db2.gz VGVIQKXEINXRRY-SILNSSARSA-N 0 0 458.543 5.973 50 10 JKCARN CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCCC(=O)Nc2ccc(C)cc2C)C1=O ZINC000016739195 519349251 /nfs/dbraw/zinc/34/92/51/519349251.db2.gz JFKLDUFDMRNJLD-LKGVNHGVSA-N 0 0 450.629 5.870 50 10 JKCARN 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CCCC1=NN2C(=NC(=O)/C(=C/c3ccc(OCCSc4ccc(C)cc4)c(OC)c3)C2=N)S1 ZINC000033854323 519894494 /nfs/dbraw/zinc/89/44/94/519894494.db2.gz UXLOJYZEYMOEOD-GBEVANGZSA-N 0 0 494.642 5.594 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C/c3ccc(OCCOc4ccc(C(C)(C)C)cc4)cc3)C2=N)S1 ZINC000033645025 519894692 /nfs/dbraw/zinc/89/46/92/519894692.db2.gz VGYLPAVFFKFTRS-LMQCCJDQSA-N 0 0 490.629 5.861 50 10 JKCARN CCCCC1(CC(=O)Nc2ccc(CC)cc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O ZINC000012419669 519917329 /nfs/dbraw/zinc/91/73/29/519917329.db2.gz BZXWMNUFRYTTIB-UHFFFAOYSA-N 0 0 469.585 5.749 50 10 JKCARN CCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(OC)c(Cl)c4)c3C)C2=N)S1 ZINC000005946140 519946669 /nfs/dbraw/zinc/94/66/69/519946669.db2.gz BQSMYNRFXVXDRV-OEEDQDNFSA-N 0 0 484.025 5.956 50 10 JKCARN CCCCCC1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4ccc(OC)c(Cl)c4)c3C)C2=N)S1 ZINC000033794261 519946903 /nfs/dbraw/zinc/94/69/03/519946903.db2.gz BQSMYNRFXVXDRV-QLSUFNALSA-N 0 0 484.025 5.956 50 10 JKCARN 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Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1C(F)(F)F)N2 ZINC000044608799 524303066 /nfs/dbraw/zinc/30/30/66/524303066.db2.gz NYAXZRRLPZAONS-GOHWNWGWSA-N 0 0 498.570 6.950 50 10 JKCARN COc1ccccc1C1CCN(c2ccc(/C=C/C(=O)Nc3ccccc3C)cc2[N+](=O)[O-])CC1 ZINC000008647817 524378113 /nfs/dbraw/zinc/37/81/13/524378113.db2.gz XDHBHEUVKGFKAD-WYMLVPIESA-N 0 0 471.557 5.948 50 10 JKCARN COc1ccc(N2C(=O)/C(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)SC2=S)cc1 ZINC000004509031 524383645 /nfs/dbraw/zinc/38/36/45/524383645.db2.gz LAEQOMVPHKEMBO-XDHOZWIPSA-N 0 0 461.486 6.380 50 10 JKCARN COc1ccc(N2CCN(C(=O)Cc3c4ccccc4[nH]c3Sc3cccc(F)c3)CC2)cc1 ZINC000033116320 524414486 /nfs/dbraw/zinc/41/44/86/524414486.db2.gz SUMXNOPFCHUHHD-UHFFFAOYSA-N 0 0 475.589 5.358 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)CC2)c([N+](=O)[O-])c1 ZINC000016215627 524419635 /nfs/dbraw/zinc/41/96/35/524419635.db2.gz GBJAVCNCCNPWIQ-UHFFFAOYSA-N 0 0 476.316 5.133 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccc(C)cc43)CC2)cc1 ZINC000020407645 524419836 /nfs/dbraw/zinc/41/98/36/524419836.db2.gz DMWUHEPMUAHZFM-UHFFFAOYSA-N 0 0 465.597 5.798 50 10 JKCARN Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000016805232 524425968 /nfs/dbraw/zinc/42/59/68/524425968.db2.gz SKGNDJGKWZPPLM-FCQUAONHSA-N 0 0 474.582 5.453 50 10 JKCARN Cc1ccc(CN2C(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3cccs3)SC2=S)cc1 ZINC000028467596 524426853 /nfs/dbraw/zinc/42/68/53/524426853.db2.gz XXKNAQVILSTUGW-HYARGMPZSA-N 0 0 473.648 6.311 50 10 JKCARN COc1ccc(N2CCN(c3cc(-c4nc(-c5ccccc5)no4)c4ccccc4n3)CC2)cc1 ZINC000033140345 524434504 /nfs/dbraw/zinc/43/45/04/524434504.db2.gz ROPZZAONLPJCRU-UHFFFAOYSA-N 0 0 463.541 5.287 50 10 JKCARN COc1ccc(N2CCN(c3c4cc(Cl)ccc4ncc3S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000020382172 524434623 /nfs/dbraw/zinc/43/46/23/524434623.db2.gz DNCYSNJQKDUVRT-UHFFFAOYSA-N 0 0 494.016 5.056 50 10 JKCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5ccc(F)cc5C)cc43)CC2)cc1 ZINC000065002054 524437945 /nfs/dbraw/zinc/43/79/45/524437945.db2.gz REDLHWBPEKZJKA-UHFFFAOYSA-N 0 0 470.548 5.270 50 10 JKCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)NC5CCCCCC5)cc43)CC2)cc1 ZINC000065001935 524438824 /nfs/dbraw/zinc/43/88/24/524438824.db2.gz NTXRPQKMOXGAFA-UHFFFAOYSA-N 0 0 458.606 5.023 50 10 JKCARN COc1ccc(N2CCN3c4ccccc4C[C@@]4(C(=O)N(c5ccc(Cl)cc5)N=C4C)[C@H]3C2)cc1 ZINC000036056328 524440036 /nfs/dbraw/zinc/44/00/36/524440036.db2.gz YBTIOWHKOXIQEX-IAPPQJPRSA-N 0 0 487.003 5.009 50 10 JKCARN COc1ccc(N2CCN3c4ccccc4C[C@]4(C(=O)N(c5ccc(Cl)cc5)N=C4C)[C@H]3C2)cc1 ZINC000036056329 524441229 /nfs/dbraw/zinc/44/12/29/524441229.db2.gz YBTIOWHKOXIQEX-IXCJQBJRSA-N 0 0 487.003 5.009 50 10 JKCARN Cc1cccc(N2C(=O)/C(=C/c3ccc(OCCOc4ccccc4Cl)cc3)SC2=S)c1 ZINC000013940069 524532339 /nfs/dbraw/zinc/53/23/39/524532339.db2.gz ULKCYQZJSBAGOF-KQWNVCNZSA-N 0 0 482.026 6.512 50 10 JKCARN Cc1cccc(N2CCN(C3=NC(=O)/C(=C/c4ccc(OC(=O)c5ccccc5)cc4)S3)CC2)c1 ZINC000002690880 524552176 /nfs/dbraw/zinc/55/21/76/524552176.db2.gz ZRMMPDUAGAZJDA-PLRJNAJWSA-N 0 0 483.593 5.007 50 10 JKCARN COc1ccc(NC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)cc1Cl ZINC000033031561 524631703 /nfs/dbraw/zinc/63/17/03/524631703.db2.gz MBJHOURVGANERL-UHFFFAOYSA-N 0 0 471.000 7.328 50 10 JKCARN COc1ccc(NC2=NC(=O)C(=Cc3cc(C)n(-c4cccc(Cl)c4Cl)c3C)S2)cc1 ZINC000033039431 524674943 /nfs/dbraw/zinc/67/49/43/524674943.db2.gz NSKXWHLUFHEEBG-NDENLUEZSA-N 0 0 472.397 6.492 50 10 JKCARN COc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc1 ZINC000012285304 524675844 /nfs/dbraw/zinc/67/58/44/524675844.db2.gz FEDMOHMUKCJHJK-XEQYNKKRSA-N 0 0 497.576 5.457 50 10 JKCARN Cc1ccc(Cc2cnc(NC(=O)CCCN3C(=O)/C(=C\c4ccco4)SC3=S)s2)cc1 ZINC000008820314 524692800 /nfs/dbraw/zinc/69/28/00/524692800.db2.gz NJLYGQLJQSXFKW-CPNJWEJPSA-N 0 0 483.640 5.255 50 10 JKCARN COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(F)cc2)N3)cc1 ZINC000004149934 524696403 /nfs/dbraw/zinc/69/64/03/524696403.db2.gz UFYLZPWFVCSJOQ-SGIRGMQISA-N 0 0 450.535 5.462 50 10 JKCARN Cc1cccc(OCCCOc2ccccc2/C=C2\SC(=S)N(c3ccccc3)C2=O)c1C ZINC000013895739 524735795 /nfs/dbraw/zinc/73/57/95/524735795.db2.gz MPGWVBNJFSZPAT-BWAHOGKJSA-N 0 0 475.635 6.557 50 10 JKCARN C[C@H](Cc1ccco1)NC(=O)c1ccc(-n2c(-c3ccc(F)cc3)cc3c2CCCCC3)cc1 ZINC000033114839 524744968 /nfs/dbraw/zinc/74/49/68/524744968.db2.gz QDPNHLULJLMRST-HXUWFJFHSA-N 0 0 456.561 6.506 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)SC2=S)cc1 ZINC000025809350 524919310 /nfs/dbraw/zinc/91/93/10/524919310.db2.gz HPBMKIOVCVBNQH-YBFXNURJSA-N 0 0 479.932 7.333 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)C(=O)N(c3ccccc3)C2=S)cc1C ZINC000033294898 524919363 /nfs/dbraw/zinc/91/93/63/524919363.db2.gz UWCZVBMCKBFONO-ULJHMMPZSA-N 0 0 455.583 5.118 50 10 JKCARN COc1ccc(OCCCn2cc(/C=C3/C(=N)N4C=C(C)SC4=NC3=O)c3ccccc32)cc1 ZINC000005945857 524949766 /nfs/dbraw/zinc/94/97/66/524949766.db2.gz KPOPPEJIAXLDJD-NEAWXCLQSA-N 0 0 472.570 5.286 50 10 JKCARN Cc1ccc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2Cc2ccccc2)cc1 ZINC000044086350 525081994 /nfs/dbraw/zinc/08/19/94/525081994.db2.gz IFQXMQLMLOQGDP-UHFFFAOYSA-N 0 0 458.543 5.546 50 10 JKCARN Cc1ccc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)n2CC(C)C)cc1 ZINC000044085823 525082167 /nfs/dbraw/zinc/08/21/67/525082167.db2.gz RRPMBNUWLYSIPL-UHFFFAOYSA-N 0 0 458.425 6.008 50 10 JKCARN Cc1ccccc1NC(=O)N1Cc2c3c(sc2-n2cccc2[C@H]1c1ccc(N(C)C)cc1)CCCC3 ZINC000033040564 525251583 /nfs/dbraw/zinc/25/15/83/525251583.db2.gz WBDKRNHHZNKICK-MUUNZHRXSA-N 0 0 496.680 6.929 50 10 JKCARN Cc1cc(OCCOc2ccc(/C=C3\C(=N)N4N=C(CC(C)C)SC4=NC3=O)cc2)ccc1Cl ZINC000026607780 525372114 /nfs/dbraw/zinc/37/21/14/525372114.db2.gz WWDNHSAIJDEYBB-VTGHKQSHSA-N 0 0 497.020 5.771 50 10 JKCARN Cc1ccc(OCCn2cc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)c3ccccc32)c(C)c1 ZINC000033561131 525426607 /nfs/dbraw/zinc/42/66/07/525426607.db2.gz QGTHMOZCZYGSPL-WTPQPOPRSA-N 0 0 485.613 5.612 50 10 JKCARN Cc1ccc(OCCn2cc(/C=C3\C(=N)N4N=C(C(C)C)SC4=NC3=O)c3ccccc32)cc1C ZINC000009271767 525426961 /nfs/dbraw/zinc/42/69/61/525426961.db2.gz YEHNBPHYBPFXTQ-QRPNVLAJSA-N 0 0 485.613 5.612 50 10 JKCARN Cc1ccc(OCc2ccccc2Cl)c(/C=C2\SC(=S)N(c3c(C)cccc3C)C2=O)c1 ZINC000012467589 525444449 /nfs/dbraw/zinc/44/44/49/525444449.db2.gz SQLBRNAJPLBQEQ-UCQKPKSFSA-N 0 0 480.054 7.250 50 10 JKCARN C[C@@H]1Cc2c(cc(-c3ccc(Br)cc3)n2-c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)C1 ZINC000002512805 525516042 /nfs/dbraw/zinc/51/60/42/525516042.db2.gz IVERSTLFIWWDDQ-GFCCVEGCSA-N 0 0 459.727 6.233 50 10 JKCARN COc1ccc2c(c1)S[C@@H](c1ccccc1OC)CCN2Cc1cccc(OCCO)c1 ZINC000012248091 525568931 /nfs/dbraw/zinc/56/89/31/525568931.db2.gz JBFKARYVDHMFJO-RUZDIDTESA-N 0 0 451.588 5.319 50 10 JKCARN COc1ccc2c(c1)S[C@@H](c1ccccc1OC)CCN2Cc1ccc(OCCO)cc1 ZINC000012338040 525568944 /nfs/dbraw/zinc/56/89/44/525568944.db2.gz VSPVAXCZODFHQQ-RUZDIDTESA-N 0 0 451.588 5.319 50 10 JKCARN COc1ccc2c(c1)S[C@H](c1ccc(OC)c(C)c1)CCN2Cc1ccc(OCCO)cc1 ZINC000012243527 525569403 /nfs/dbraw/zinc/56/94/03/525569403.db2.gz HJPZHARQLCMQGI-SANMLTNESA-N 0 0 465.615 5.627 50 10 JKCARN COc1ccc2c(c1)S[C@H](c1ccc3c(c1)OCO3)CCN2Cc1ccc2ncccc2c1 ZINC000014989791 525569547 /nfs/dbraw/zinc/56/95/47/525569547.db2.gz HSPUWLTUBCUDQF-SANMLTNESA-N 0 0 456.567 6.216 50 10 JKCARN COc1ccc2c(c1)S[C@H](c1cccc(C(F)(F)F)c1)CCN2Cc1ccc2c(c1)OCO2 ZINC000014968569 525569605 /nfs/dbraw/zinc/56/96/05/525569605.db2.gz UFRNJBPOGXLSGS-QHCPKHFHSA-N 0 0 473.516 6.686 50 10 JKCARN Cc1cc2c(ccnc2N2CCC[C@@H](C(=O)NCc3ccc(N4CCC(C)CC4)cc3)C2)s1 ZINC000033174065 525620974 /nfs/dbraw/zinc/62/09/74/525620974.db2.gz UHDODDHTRWBFBI-JOCHJYFZSA-N 0 0 462.663 5.374 50 10 JKCARN Cc1c(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)cc(-c2ccccc2)n1-c1ccc(F)cc1 ZINC000016531718 525635974 /nfs/dbraw/zinc/63/59/74/525635974.db2.gz GAOKMGIKFJEWFY-PMERELPUSA-N 0 0 474.579 7.306 50 10 JKCARN Cc1ccc(Sc2c(F)c3c(c(F)c2Sc2ccc(C)cc2)C(=O)c2ccccc2C3=O)cc1 ZINC000004256802 525668303 /nfs/dbraw/zinc/66/83/03/525668303.db2.gz GYRWMGDMKQGCRB-UHFFFAOYSA-N 0 0 488.580 7.659 50 10 JKCARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1F ZINC000016730099 525839493 /nfs/dbraw/zinc/83/94/93/525839493.db2.gz KFRFCMGBXVIYQH-LIAPLOTISA-N 0 0 499.636 6.949 50 10 JKCARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1 ZINC000033345110 525839897 /nfs/dbraw/zinc/83/98/97/525839897.db2.gz JWJOKPAWLZTGFL-XQNSMLJCSA-N 0 0 459.640 6.382 50 10 JKCARN Cc1ccc(-n2c(-c3ccc(N4CCOCC4)cc3)nc(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000004541711 525892839 /nfs/dbraw/zinc/89/28/39/525892839.db2.gz SZOKQCVVUWKSET-UHFFFAOYSA-N 0 0 471.604 7.018 50 10 JKCARN CSc1c(C(=O)Nc2ccc(Br)cc2)ccc2c1C(=O)c1ccccc1C2=O ZINC000012371879 525919728 /nfs/dbraw/zinc/91/97/28/525919728.db2.gz RUVBUXYETHZRHU-UHFFFAOYSA-N 0 0 452.329 5.199 50 10 JKCARN Cc1cc(-c2csc(NC(=O)/C=C\c3ccc(Br)o3)n2)c(C)n1-c1ccc(C)cc1 ZINC000033481232 526048042 /nfs/dbraw/zinc/04/80/42/526048042.db2.gz BBOOVBHAURLCRD-LUAWRHEFSA-N 0 0 482.403 6.533 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1cc(Cl)cc(Cl)c1 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JKCARN COc1ccc(-n2c(C)cc(C(=O)CSc3nnc4cc(C)c5ccccc5n43)c2C)cc1 ZINC000000628613 553716186 /nfs/dbraw/zinc/71/61/86/553716186.db2.gz CINSWWUDHZGRML-UHFFFAOYSA-N 0 0 456.571 5.582 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C/c3ccc(Cl)s3)C(=O)N(c3ccccc3)C2=S)cc1C ZINC000000634898 553720727 /nfs/dbraw/zinc/72/07/27/553720727.db2.gz NFCBYJJZNWFOCX-CPNJWEJPSA-N 0 0 452.988 5.767 50 10 JKCARN Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1O ZINC000000654254 553734810 /nfs/dbraw/zinc/73/48/10/553734810.db2.gz YWRSCXIXVSUELH-JOCHJYFZSA-N 0 0 478.474 5.447 50 10 JKCARN CCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccccc4)c3C)C(C(=O)OC)=C2C)cc1 ZINC000000654630 553735292 /nfs/dbraw/zinc/73/52/92/553735292.db2.gz SHJIPCRUEGBIKG-UQQQWYQISA-N 0 0 456.542 5.370 50 10 JKCARN COC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)/C1=C\c1cc(C)n(-c2cc(C)ccc2C)c1C ZINC000000681130 553753629 /nfs/dbraw/zinc/75/36/29/553753629.db2.gz OUHOFOFJRNDQPA-XYGWBWBKSA-N 0 0 454.570 5.897 50 10 JKCARN Oc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)cc1O ZINC000000684218 553755189 /nfs/dbraw/zinc/75/51/89/553755189.db2.gz GUXCEHUWGUKRCF-NRFANRHFSA-N 0 0 464.934 5.399 50 10 JKCARN COc1cc(Br)c(Br)c(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c1O ZINC000000689342 553758633 /nfs/dbraw/zinc/75/86/33/553758633.db2.gz ZIJOBCDNYFZJAU-AUWJEWJLSA-N 0 0 483.181 5.295 50 10 JKCARN COc1ccc(-n2c(C)cc(C(=O)CSc3ncnc4sc5c(c43)CCCC5)c2C)cc1 ZINC000000719355 553771236 /nfs/dbraw/zinc/77/12/36/553771236.db2.gz GUNLEOZPPAJHPD-UHFFFAOYSA-N 0 0 463.628 5.961 50 10 JKCARN COC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)/C1=C\c1cc2c(cc1Br)OCO2 ZINC000000726221 553774297 /nfs/dbraw/zinc/77/42/97/553774297.db2.gz QKBYHRBCPHIOQG-NVMNQCDNSA-N 0 0 484.346 5.178 50 10 JKCARN Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3C)c3ccccc23)c(C)c1 ZINC000000834451 553791540 /nfs/dbraw/zinc/79/15/40/553791540.db2.gz COCYASRFHSSIIH-UHFFFAOYSA-N 0 0 494.638 5.675 50 10 JKCARN CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)c(OCC)c1 ZINC000000864736 553804100 /nfs/dbraw/zinc/80/41/00/553804100.db2.gz HPTADVWOIGAKMF-UHFFFAOYSA-N 0 0 472.566 5.232 50 10 JKCARN COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2cccc(OC)c2OC)N3)cc1 ZINC000000869707 553808211 /nfs/dbraw/zinc/80/82/11/553808211.db2.gz WMXHFJQOGRAANS-UZINWLIJSA-N 0 0 492.597 5.340 50 10 JKCARN CCC(=O)N(CC[C@]1(c2ccc(OC)cc2)CCOC(C)(C)C1)Cc1ccc(N(C)C)cc1 ZINC000000892478 553829924 /nfs/dbraw/zinc/82/99/24/553829924.db2.gz VRNJWDWDZJRJPX-NDEPHWFRSA-N 0 0 452.639 5.417 50 10 biogenic JKCARN CCOc1ccccc1NC(=O)c1c(NCc2cccc(OC)c2OC)sc2c1CCC2 ZINC000000920860 553853521 /nfs/dbraw/zinc/85/35/21/553853521.db2.gz BROBESDDIFORRD-UHFFFAOYSA-N 0 0 452.576 5.517 50 10 JKCARN COc1ccc(-c2c(=O)c3ccc([O-])c(C[NH+]4CCC(C)CC4)c3oc2C(F)(F)F)cc1OC ZINC000000939998 553876088 /nfs/dbraw/zinc/87/60/88/553876088.db2.gz RYXNBBVKXNJYPF-UHFFFAOYSA-N 0 0 477.479 5.434 50 10 biogenic JKCARN O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1cccc2ccccc21 ZINC000000950309 553880785 /nfs/dbraw/zinc/88/07/85/553880785.db2.gz IPPOOQHKZOXIIR-UHFFFAOYSA-N 0 0 464.593 6.107 50 10 JKCARN COc1ccc(-c2c(=O)c3ccc([O-])c(C[N@@H+]4CCC[C@@H](C)C4)c3oc2C(F)(F)F)cc1OC ZINC000000956149 553883698 /nfs/dbraw/zinc/88/36/98/553883698.db2.gz GPNIZFSLSCLHTB-CQSZACIVSA-N 0 0 477.479 5.434 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccs3)SC2=S)cc1 ZINC000000969854 553886990 /nfs/dbraw/zinc/88/69/90/553886990.db2.gz IVQNZEQVTFMTTB-STZFKDTASA-N 0 0 475.620 6.015 50 10 JKCARN CCN(CC)C(=O)CN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S ZINC000000975424 553888455 /nfs/dbraw/zinc/88/84/55/553888455.db2.gz AZUOMAGCANKCBZ-YVLHZVERSA-N 0 0 469.415 5.323 50 10 JKCARN CCOC(=O)CN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(Br)c(Cl)c3)c2C)C1=O ZINC000000979867 553890425 /nfs/dbraw/zinc/89/04/25/553890425.db2.gz ZUBLVCCROTYIIC-IUXPMGMMSA-N 0 0 497.798 5.109 50 10 JKCARN Cc1ccc(C)n1-c1cccc(C(=O)O[C@H](C)C(=O)c2ccc(OCc3ccccc3)cc2)c1 ZINC000000992730 553895945 /nfs/dbraw/zinc/89/59/45/553895945.db2.gz QTADDOMIJHEUBV-JOCHJYFZSA-N 0 0 453.538 6.101 50 10 JKCARN CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000001180303 553928379 /nfs/dbraw/zinc/92/83/79/553928379.db2.gz FGEQKSRLJGSOMP-LDADJPATSA-N 0 0 480.533 5.334 50 10 JKCARN Cc1[nH]c2ccccc2c1C=C1C(=O)N(c2ccccc2C)C(=S)N(c2ccccc2C)C1=O ZINC000001225750 553936017 /nfs/dbraw/zinc/93/60/17/553936017.db2.gz YDXKJPOLPAUQMX-UHFFFAOYSA-N 0 0 465.578 5.841 50 10 JKCARN COc1ccccc1-c1cc(C(F)(F)F)n2nc(-c3sccc3-n3c(C)ccc3C)cc2n1 ZINC000001384280 553965921 /nfs/dbraw/zinc/96/59/21/553965921.db2.gz HJMGIBUVLUFRFU-UHFFFAOYSA-N 0 0 468.504 6.560 50 10 JKCARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3nc(-c4ccccc4)cs3)C2=O)cc1 ZINC000001780835 553988223 /nfs/dbraw/zinc/98/82/23/553988223.db2.gz DUHZABRSXSFNIH-UYRXBGFRSA-N 0 0 465.625 5.349 50 10 JKCARN Cc1cc(C(=O)CSc2ncnc3scc(-c4ccccc4)c32)c(C)n1-c1ccc(Cl)cc1 ZINC000001896292 554001728 /nfs/dbraw/zinc/00/17/28/554001728.db2.gz HETZCVQRZXXTMX-UHFFFAOYSA-N 0 0 490.053 7.394 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000002059582 554015981 /nfs/dbraw/zinc/01/59/81/554015981.db2.gz YDBXLFGHERCAIV-BUVRLJJBSA-N 0 0 496.053 6.719 50 10 JKCARN CCOC(=O)c1ccc(/C=C2\C=C(c3ccccc3)N(c3ccc(Nc4ccccc4)cc3)C2=O)cc1 ZINC000002059113 554016043 /nfs/dbraw/zinc/01/60/43/554016043.db2.gz YUZXXJMKDRTRPC-YYADALCUSA-N 0 0 486.571 7.078 50 10 JKCARN CCOC(=O)C1=C(c2ccccc2)S/C(=C2\c3ccc(OCC)cc3NC(C)(C)C2=S)S1 ZINC000002059673 554016450 /nfs/dbraw/zinc/01/64/50/554016450.db2.gz SALRDWNCYAGSSJ-CLCOLTQESA-N 0 0 483.680 6.740 50 10 JKCARN O=C1C(=CNc2cccc(C(F)(F)F)c2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1 ZINC000002080987 554026728 /nfs/dbraw/zinc/02/67/28/554026728.db2.gz WKIGHUBPWVEDQU-UHFFFAOYSA-N 0 0 463.500 5.457 50 10 JKCARN Cc1ccc(Sc2ccc([N+](=O)[O-])cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1 ZINC000002093277 554037006 /nfs/dbraw/zinc/03/70/06/554037006.db2.gz QALDLSPUJPGXGX-HMAPJEAMSA-N 0 0 478.620 6.456 50 10 JKCARN CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(OC)cc2)cc1 ZINC000002100892 554042617 /nfs/dbraw/zinc/04/26/17/554042617.db2.gz SZGUWLDVMTURRF-GKHUGMHQSA-N 0 0 462.634 5.450 50 10 biogenic,in-vitro JKCARN CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(N(C)C)cc1)N(C(C)=O)c1ccccc1-2 ZINC000002104248 554044796 /nfs/dbraw/zinc/04/47/96/554044796.db2.gz KNIFWUAYIPCTIA-RUZDIDTESA-N 0 0 477.634 5.721 50 10 JKCARN Cc1cc(C(=O)CSc2nnc3cc(C)c4ccccc4n32)c(C)n1-c1ccc(C)c(C)c1 ZINC000002106680 554046679 /nfs/dbraw/zinc/04/66/79/554046679.db2.gz PHPXBUZGKRKIMX-UHFFFAOYSA-N 0 0 454.599 6.190 50 10 JKCARN COc1ccc(-c2cc(=O)oc3c2ccc2c3CN(c3cc(Cl)c(OC)cc3OC)CO2)cc1 ZINC000002113701 554051878 /nfs/dbraw/zinc/05/18/78/554051878.db2.gz UMHOFLPDKWXWBR-UHFFFAOYSA-N 0 0 479.916 5.496 50 10 biogenic JKCARN COC(=O)C1=C(c2ccccc2)S/C(=C2\c3cc(C)c(C)cc3N(C(C)=O)C(C)(C)C2=S)S1 ZINC000002181953 554080580 /nfs/dbraw/zinc/08/05/80/554080580.db2.gz QSTSLRBVKLIRIF-QQTULTPQSA-N 0 0 495.691 6.509 50 10 JKCARN CCOc1c(I)cc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)cc1OC ZINC000002193050 554088023 /nfs/dbraw/zinc/08/80/23/554088023.db2.gz KXKVEIVMVMLKTP-RIYZIHGNSA-N 0 0 482.701 5.333 50 10 JKCARN CC[C@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2c(C)cc(C)cc2C)SC1=S ZINC000002195665 554089274 /nfs/dbraw/zinc/08/92/74/554089274.db2.gz IEUPTAVCTLOQNB-MAGMUUGSSA-N 0 0 461.656 6.464 50 10 JKCARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ncc(Cc4ccc(C)cc4)s3)C2=O)cc1 ZINC000002197439 554089860 /nfs/dbraw/zinc/08/98/60/554089860.db2.gz NTAKBKJZXPMQFW-STZFKDTASA-N 0 0 493.679 5.581 50 10 JKCARN Cc1c2ccccc2oc1C(=O)Oc1ccc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1 ZINC000002198640 554090137 /nfs/dbraw/zinc/09/01/37/554090137.db2.gz GKGMEKWLVVRWIW-NDENLUEZSA-N 0 0 451.569 5.818 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cc(Cl)cc(Cl)c1 ZINC000002198894 554090488 /nfs/dbraw/zinc/09/04/88/554090488.db2.gz FIBITVZWAFZCRD-IUXPMGMMSA-N 0 0 485.845 6.267 50 10 JKCARN CCCCCCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccc(C)cn3c2=O)SC1=S ZINC000002200627 554090993 /nfs/dbraw/zinc/09/09/93/554090993.db2.gz MLUMEEHVMWGZAF-HKWRFOASSA-N 0 0 495.695 5.936 50 10 JKCARN CCCCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccc(C)cn3c2=O)SC1=S ZINC000002203098 554091904 /nfs/dbraw/zinc/09/19/04/554091904.db2.gz UGSPCCBJVVRYPM-AQTBWJFISA-N 0 0 467.641 5.155 50 10 JKCARN Cc1ccccc1OCCCn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000002232392 554105889 /nfs/dbraw/zinc/10/58/89/554105889.db2.gz NNYVMYGVMWSWGL-ULJHMMPZSA-N 0 0 497.526 5.224 50 10 JKCARN CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC)C2=O)cc1 ZINC000002237390 554108157 /nfs/dbraw/zinc/10/81/57/554108157.db2.gz LKCOERWEHJHAPS-QJOMJCCJSA-N 0 0 477.655 6.329 50 10 JKCARN CCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC)C2=O)cc1 ZINC000002249157 554113479 /nfs/dbraw/zinc/11/34/79/554113479.db2.gz BCZOXKZEQRKKCY-JWGURIENSA-N 0 0 479.696 6.653 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc2ccccc2c1 ZINC000002251474 554115521 /nfs/dbraw/zinc/11/55/21/554115521.db2.gz HSUSYXVCDFTVMW-QNGOZBTKSA-N 0 0 467.015 6.113 50 10 JKCARN CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)cc1 ZINC000002253617 554116975 /nfs/dbraw/zinc/11/69/75/554116975.db2.gz AOXWGDFMGVPFOS-HAHDFKILSA-N 0 0 493.723 6.899 50 10 JKCARN CCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccc([N+](=O)[O-])cc3)SC2=S)cc1 ZINC000002257774 554119981 /nfs/dbraw/zinc/11/99/81/554119981.db2.gz JNOAGWPTZZEETA-HAHDFKILSA-N 0 0 492.578 5.978 50 10 JKCARN CCOc1ccc(/C=C2\SC(N3CCC(Cc4ccccc4)CC3)=NC2=O)c(OCC)c1 ZINC000002258125 554120075 /nfs/dbraw/zinc/12/00/75/554120075.db2.gz OXCTZGDMMKECOK-ULJHMMPZSA-N 0 0 450.604 5.409 50 10 JKCARN CCOc1ccc(/C=C2\N=C(c3ccccc3)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC ZINC000002258608 554120440 /nfs/dbraw/zinc/12/04/40/554120440.db2.gz FCEYDOPIQVKNHG-QJOMJCCJSA-N 0 0 470.525 5.105 50 10 JKCARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC)C2=O)cc1Cl ZINC000002260931 554121900 /nfs/dbraw/zinc/12/19/00/554121900.db2.gz TYGGUPSTBQXPJR-STZFKDTASA-N 0 0 484.046 6.203 50 10 JKCARN CC(C)CO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(N(C)C)cc1 ZINC000002264566 554124110 /nfs/dbraw/zinc/12/41/10/554124110.db2.gz FYRSNNFWZQQEPS-VCTRWQRLSA-N 0 0 465.578 6.206 50 10 JKCARN COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCC[C@@H](C)C3)=NC2=O)c1 ZINC000002264505 554124189 /nfs/dbraw/zinc/12/41/89/554124189.db2.gz JDZMERHALXLZRQ-OYADDEIPSA-N 0 0 458.587 5.250 50 10 JKCARN Cc1ccccc1-n1c(-c2ccccc2)c2c(c1-c1ccc(Cl)cc1)C(=O)c1ccccc1C2=O ZINC000002270118 554126476 /nfs/dbraw/zinc/12/64/76/554126476.db2.gz OTPWYFXRALEKSL-UHFFFAOYSA-N 0 0 473.959 7.549 50 10 JKCARN COc1ccc(C2=C(C=C3SC(=S)NC3=O)[C@H](c3ccccc3)c3ccccc3O2)cc1OC ZINC000002269973 554126508 /nfs/dbraw/zinc/12/65/08/554126508.db2.gz SQRVYQAWBZXHPY-CRYHJCRISA-N 0 0 487.602 5.671 50 10 JKCARN CCOC(=O)c1[nH]c2ccccc2c1/N=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000002271658 554127249 /nfs/dbraw/zinc/12/72/49/554127249.db2.gz TVTZNDXIMDIPKX-NVQSTNCTSA-N 0 0 465.557 5.731 50 10 JKCARN CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(C[N@@H+]2C[C@]3(C)C[C@H]2CC(C)(C)C3)c1[O-] ZINC000002277000 554129330 /nfs/dbraw/zinc/12/93/30/554129330.db2.gz MSVQRQDUIPRIMZ-WGDIFIGCSA-N 0 0 452.620 5.894 50 10 JKCARN COc1cc(/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)ccc1OC(=O)c1ccccc1 ZINC000002278201 554129923 /nfs/dbraw/zinc/12/99/23/554129923.db2.gz FTSIRSCEVIOCHL-HEQHKCQXSA-N 0 0 475.591 5.877 50 10 JKCARN CCOC(=O)[C@H]1CCCN(c2cc(Nc3cccc(C)c3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000002278983 554130251 /nfs/dbraw/zinc/13/02/51/554130251.db2.gz YRODFAULTZVUJP-SFHVURJKSA-N 0 0 481.552 5.871 50 10 JKCARN CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)/C=C/c1ccc(N(C)C)cc1 ZINC000002279799 554130610 /nfs/dbraw/zinc/13/06/10/554130610.db2.gz WACVXSQMBAAYBR-VGOFMYFVSA-N 0 0 499.430 6.072 50 10 JKCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(Cl)c3Cl)C2=O)cc1 ZINC000002280903 554130810 /nfs/dbraw/zinc/13/08/10/554130810.db2.gz DUVMYDSWMOJUFK-AQTBWJFISA-N 0 0 479.454 6.176 50 10 JKCARN CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2)SC1=S ZINC000002281839 554131113 /nfs/dbraw/zinc/13/11/13/554131113.db2.gz QTDKSMVTJZYIMQ-JWGURIENSA-N 0 0 463.628 5.939 50 10 JKCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000002281267 554131122 /nfs/dbraw/zinc/13/11/22/554131122.db2.gz CRDRAPHJLVBJNU-UNOMPAQXSA-N 0 0 479.454 6.176 50 10 JKCARN CCOC(=O)C(C(=O)OCC)c1cc(Nc2cccc(C)c2)c2c3c1noc3-c1ccccc1C2=O ZINC000002281503 554131214 /nfs/dbraw/zinc/13/12/14/554131214.db2.gz AORRBCKCVKOOMP-UHFFFAOYSA-N 0 0 484.508 5.301 50 10 JKCARN CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cc(Cl)cc(Cl)c3)C2=O)cc1 ZINC000002281997 554131353 /nfs/dbraw/zinc/13/13/53/554131353.db2.gz OVTKRJXPWUAAMS-VXLYETTFSA-N 0 0 479.454 6.176 50 10 JKCARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1 ZINC000002288624 554134070 /nfs/dbraw/zinc/13/40/70/554134070.db2.gz TVCJHWHAJJNBQA-SVVBGHPLSA-N 0 0 481.646 6.810 50 10 JKCARN S=C(NN=c1nc(-c2ccccc2)c2cc(Br)ccc2[nH]1)Nc1ccccc1 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CCCC1=NN2C(=NC(=O)/C(=C/c3cn(CCOc4ccccc4C)c4ccccc34)C2=N)S1 ZINC000009066540 554885773 /nfs/dbraw/zinc/88/57/73/554885773.db2.gz ZYVWDKLFFDHHMJ-IOPUFQEFSA-N 0 0 471.586 5.448 50 10 JKCARN CCC(=O)N(CC[C@@]1(c2ccccc2OC)CCO[C@H](C(C)C)C1)Cc1ccc(N(C)C)cc1 ZINC000009075906 554886968 /nfs/dbraw/zinc/88/69/68/554886968.db2.gz NUNZVQCWCLIKRE-LMSSTIIKSA-N 0 0 466.666 5.663 50 10 JKCARN O=C(c1cccs1)[C@@H]1[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21 ZINC000009087737 554889760 /nfs/dbraw/zinc/88/97/60/554889760.db2.gz PHWPQTSGZBHLSB-SDHOMARFSA-N 0 0 477.541 5.657 50 10 JKCARN COc1ccc(/C=C2\SC(N3CCN(C(c4ccccc4)c4ccccc4)CC3)=NC2=O)c(OC)c1 ZINC000009109838 554898021 /nfs/dbraw/zinc/89/80/21/554898021.db2.gz XICJQYWXYQOLTN-XHPQRKPJSA-N 0 0 499.636 5.081 50 10 JKCARN N=C1/C(=C/c2ccc(OCc3cccc4ccccc43)cc2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000009113022 554900239 /nfs/dbraw/zinc/90/02/39/554900239.db2.gz GSYJKGSGLCRKJB-WKLXBDMHSA-N 0 0 480.471 5.600 50 10 JKCARN CN(C)C(=O)c1ccc(NC(=O)CSc2ncc(-c3ccc(F)cc3)n2Cc2ccccc2)cc1 ZINC000009126765 554921062 /nfs/dbraw/zinc/92/10/62/554921062.db2.gz XYJHUYJPUMBUAG-UHFFFAOYSA-N 0 0 488.588 5.170 50 10 JKCARN CCN1C(=O)/C(=C/c2cc(Cl)c(OCCOc3ccc(C)cc3)c(OC)c2)SC1=S ZINC000009144497 554936160 /nfs/dbraw/zinc/93/61/60/554936160.db2.gz SVGIQCIROBWHBE-UYRXBGFRSA-N 0 0 464.008 5.336 50 10 JKCARN CCOc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCCOc1ccc(Cl)c(C)c1 ZINC000009144533 554936163 /nfs/dbraw/zinc/93/61/63/554936163.db2.gz HSNSIYSVOFFHTO-WQRHYEAKSA-N 0 0 484.426 5.647 50 10 JKCARN Cc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(C5CCCCC5)SC4=NC3=O)cc2)cc1 ZINC000009144624 554936349 /nfs/dbraw/zinc/93/63/49/554936349.db2.gz FFZKGDFRPJIBLF-ZSEUTSBQSA-N 0 0 488.613 5.652 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)c(C)n1-c1cc(Cl)cc(Cl)c1 ZINC000009158094 554947590 /nfs/dbraw/zinc/94/75/90/554947590.db2.gz XNPULVXXCKFCAH-YKSNEYMSSA-N 0 0 460.390 5.676 50 10 JKCARN CCSC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc([C@@H](C)CC)cc4)c3C)C2=N)S1 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/nfs/dbraw/zinc/98/32/41/554983241.db2.gz RZRPPUQMJWUDSD-UHFFFAOYSA-N 0 0 488.422 6.476 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1O ZINC000009232279 555004283 /nfs/dbraw/zinc/00/42/83/555004283.db2.gz HCOWNAUYIFMERL-CXUHLZMHSA-N 0 0 450.379 5.186 50 10 JKCARN COC(=O)COc1ccc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1Br ZINC000009232247 555004324 /nfs/dbraw/zinc/00/43/24/555004324.db2.gz UOMGJRVTTGBKQA-VCHYOVAHSA-N 0 0 492.416 5.024 50 10 JKCARN COc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccc(F)c(Cl)c2)C1=O ZINC000009232315 555004579 /nfs/dbraw/zinc/00/45/79/555004579.db2.gz XEGLKKKILBCCEJ-VIZOYTHASA-N 0 0 458.761 5.656 50 10 JKCARN COc1ccc(/C=C2/SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1Br ZINC000009232304 555004588 /nfs/dbraw/zinc/00/45/88/555004588.db2.gz GKKBLTHPKKSQCX-VIZOYTHASA-N 0 0 458.761 5.656 50 10 JKCARN CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=S)N(c3ccccc3OC)C2=O)cc1Cl ZINC000009232466 555004735 /nfs/dbraw/zinc/00/47/35/555004735.db2.gz HKDHOODIOUDNLI-LICLKQGHSA-N 0 0 498.409 5.350 50 10 JKCARN 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COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccc(Cl)cc3SC4)CC2)cc1 ZINC000009407748 555169213 /nfs/dbraw/zinc/16/92/13/555169213.db2.gz KIKWBNAMVSPCDM-UHFFFAOYSA-N 0 0 457.020 5.645 50 10 JKCARN COC(=O)Cc1c(C)c2cc(CNc3ccc(Oc4ccccc4)cc3)c(O)c(C)c2oc1=O ZINC000009423321 555188047 /nfs/dbraw/zinc/18/80/47/555188047.db2.gz UHLPMKIWXWTDHX-UHFFFAOYSA-N 0 0 459.498 5.235 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3cc(Cl)c(OCc4ccccc4)c(OCC)c3)C2=N)S1 ZINC000009425541 555190380 /nfs/dbraw/zinc/19/03/80/555190380.db2.gz ITWFFWAQIUCHCI-ADZLKVMLSA-N 0 0 497.020 6.127 50 10 JKCARN CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2C)SC1=S ZINC000009427311 555191999 /nfs/dbraw/zinc/19/19/99/555191999.db2.gz LVSREBGWTZCYOU-ULJHMMPZSA-N 0 0 491.682 6.638 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)cc(Cl)c1OCc1ccccc1F ZINC000009434407 555205391 /nfs/dbraw/zinc/20/53/91/555205391.db2.gz SJNDAMVNEBBIBE-FLANLAGZSA-N 0 0 486.956 5.342 50 10 JKCARN COc1ccc(OCCOc2ccc(/C=C3\SC(=S)N(c4ccccc4)C3=O)cc2OC)cc1 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ZINC000020059442 555622633 /nfs/dbraw/zinc/62/26/33/555622633.db2.gz YXSDXNHCQOERLP-SZXQPVLSSA-N 0 0 486.571 6.948 50 10 JKCARN CC1=CN2C(=NC(=O)/C(=C\c3cn(CCCOc4ccc(C)c(C)c4)c4ccccc34)C2=N)S1 ZINC000013805934 555623359 /nfs/dbraw/zinc/62/33/59/555623359.db2.gz HZLDNWQJABYXPD-MNAJPBKWSA-N 0 0 470.598 5.894 50 10 JKCARN COc1ccc(Cl)cc1-n1c(C)cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c1C ZINC000013805943 555623395 /nfs/dbraw/zinc/62/33/95/555623395.db2.gz FSISLOIYQRQKBO-ZDSURBCBSA-N 0 0 489.000 6.060 50 10 JKCARN N=C1/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000013809794 555624511 /nfs/dbraw/zinc/62/45/11/555624511.db2.gz WDCOVOXIYBUNAV-NEAWXCLQSA-N 0 0 482.521 5.478 50 10 JKCARN Cc1cccc(C)c1OCCOc1cccc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c1 ZINC000013809736 555624532 /nfs/dbraw/zinc/62/45/32/555624532.db2.gz FHADHQPJPGSCQX-ZEAYLUBASA-N 0 0 495.604 6.066 50 10 JKCARN COc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1O[C@H](C)c1ccccc1 ZINC000013809868 555624535 /nfs/dbraw/zinc/62/45/35/555624535.db2.gz LQYNTJBGJJDQAX-MUGVLWBISA-N 0 0 481.577 6.139 50 10 JKCARN Cc1ccc(COc2cccc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)c2)cc1 ZINC000013809939 555624715 /nfs/dbraw/zinc/62/47/15/555624715.db2.gz RWWSXEKCSPNKHR-FISJVANTSA-N 0 0 451.551 5.878 50 10 JKCARN Cc1cc(C)cc(OCCOc2cccc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)c2)c1 ZINC000013810014 555624782 /nfs/dbraw/zinc/62/47/82/555624782.db2.gz FNTSNJDPKWUZSD-WPRPLIHDSA-N 0 0 495.604 6.066 50 10 JKCARN Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(Br)c3)C2=O)cc1 ZINC000013810050 555625092 /nfs/dbraw/zinc/62/50/92/555625092.db2.gz ZZXBPCVLOZFYGW-PDGQHHTCSA-N 0 0 475.433 5.378 50 10 JKCARN N=C1/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000013810283 555625432 /nfs/dbraw/zinc/62/54/32/555625432.db2.gz SGXRYAMSHOHJFE-NPVLQNQSSA-N 0 0 478.552 6.133 50 10 JKCARN COc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1OCc1ccc(F)cc1 ZINC000013810561 555625899 /nfs/dbraw/zinc/62/58/99/555625899.db2.gz VVBWVIXUDUUNDR-ZAXJVRRPSA-N 0 0 485.540 5.718 50 10 JKCARN CC[C@@H](C)c1ccccc1OCCCn1cc(/C=C2/C(=N)N3C=C(C)SC3=NC2=O)c2ccccc21 ZINC000013810858 555626092 /nfs/dbraw/zinc/62/60/92/555626092.db2.gz LIJKYGPDVJRWTJ-IHBHZOCUSA-N 0 0 498.652 6.791 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000013810704 555626116 /nfs/dbraw/zinc/62/61/16/555626116.db2.gz WIQKUGSFHNWDCU-DSPHMVOISA-N 0 0 492.526 6.417 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000013810825 555626137 /nfs/dbraw/zinc/62/61/37/555626137.db2.gz YQFRMYAMNXQDGA-HHTSZTKCSA-N 0 0 493.419 6.705 50 10 JKCARN COc1ccc(-n2c(C)cc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)c2C)cc1Cl ZINC000013810975 555626502 /nfs/dbraw/zinc/62/65/02/555626502.db2.gz JTVFRGWYNWCSGC-ZDSURBCBSA-N 0 0 489.000 6.060 50 10 JKCARN CCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)cc1OC ZINC000020071155 555627197 /nfs/dbraw/zinc/62/71/97/555627197.db2.gz ZCMFQMPWFIPNTG-IDISGSTGSA-N 0 0 460.530 5.359 50 10 JKCARN COc1cc([C@H]2Oc3ccccc3[C@H]3CC(c4cc(Cl)ccc4O)=NN32)cc(OC)c1OC ZINC000020070812 555627231 /nfs/dbraw/zinc/62/72/31/555627231.db2.gz PIYMBOLZGZXXRP-KBMIEXCESA-N 0 0 466.921 5.314 50 10 JKCARN COc1cc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4O)=NN32)cc(OC)c1OC ZINC000020070721 555627260 /nfs/dbraw/zinc/62/72/60/555627260.db2.gz GPJNRRHZVZVTMD-DFBJGRDBSA-N 0 0 466.921 5.314 50 10 JKCARN CCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)cc1OC ZINC000020071162 555627608 /nfs/dbraw/zinc/62/76/08/555627608.db2.gz ZCMFQMPWFIPNTG-ZBLYBZFDSA-N 0 0 460.530 5.359 50 10 JKCARN COc1ccc(O)c(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(OC)c2OC)c1 ZINC000020071313 555627627 /nfs/dbraw/zinc/62/76/27/555627627.db2.gz GNDUCWQGPSNIKA-CJFMBICVSA-N 0 0 466.921 5.314 50 10 JKCARN COc1cccc2c1O[C@H](c1cc(Br)cs1)N1N=C(c3cc(C)ccc3O)C[C@@H]21 ZINC000020071445 555627937 /nfs/dbraw/zinc/62/79/37/555627937.db2.gz OGMDOWZCJQBPJU-HTAPYJJXSA-N 0 0 471.376 5.776 50 10 JKCARN COc1ccc(C)cc1-n1c(C)cc(/C=C2\C(=N)N3N=C(COc4ccccc4)SC3=NC2=O)c1C ZINC000013813506 555628743 /nfs/dbraw/zinc/62/87/43/555628743.db2.gz LUDBGBJTPUUZKF-ALLGYFEPSA-N 0 0 499.596 5.109 50 10 JKCARN Cc1cc(OCC(C)C)ccc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N(C(C)C)C1=O ZINC000013816584 555629385 /nfs/dbraw/zinc/62/93/85/555629385.db2.gz CGAPUBSLHBLSKI-OYKKKHCWSA-N 0 0 491.682 6.492 50 10 JKCARN Oc1ccc(Br)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2ccc(Cl)cc2)N1 ZINC000013831071 555630346 /nfs/dbraw/zinc/63/03/46/555630346.db2.gz XJZQWPTWBNHXFB-CVDCTZTESA-N 0 0 485.765 5.759 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc4c(c3)OCO4)=N[C@H](c3ccc(Br)cc3)N2)c1O ZINC000013831077 555630373 /nfs/dbraw/zinc/63/03/73/555630373.db2.gz APXXQDSDNPALMN-NLFFAJNJSA-N 0 0 495.373 5.505 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=N[C@@H](c3ccccc3Cl)N2)c1O ZINC000013831084 555630388 /nfs/dbraw/zinc/63/03/88/555630388.db2.gz WFLAGSWJWDQZAC-NBGIEHNGSA-N 0 0 450.922 5.396 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc4c(c3)OCO4)=N[C@@H](c3ccccc3Cl)N2)c1O ZINC000013831083 555630390 /nfs/dbraw/zinc/63/03/90/555630390.db2.gz WFLAGSWJWDQZAC-CJFMBICVSA-N 0 0 450.922 5.396 50 10 JKCARN Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000013881050 555639640 /nfs/dbraw/zinc/63/96/40/555639640.db2.gz IBNLSFFCZBFPQI-BUVRLJJBSA-N 0 0 488.613 5.144 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OCc1c(Cl)cccc1Cl ZINC000013893240 555641193 /nfs/dbraw/zinc/64/11/93/555641193.db2.gz MEHNSKAEHCHQHE-LZYBPNLTSA-N 0 0 474.818 6.065 50 10 JKCARN O=C1/C(=C/c2cccc(OCCCOc3ccccc3Cl)c2)SC(=S)N1Cc1ccccc1 ZINC000013893444 555641578 /nfs/dbraw/zinc/64/15/78/555641578.db2.gz NSOTUVIGXCZIHX-ULJHMMPZSA-N 0 0 496.053 6.589 50 10 JKCARN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 ZINC000013895799 555643190 /nfs/dbraw/zinc/64/31/90/555643190.db2.gz LAZVTSOCTNZBRV-MOSHPQCFSA-N 0 0 462.336 5.458 50 10 JKCARN Cc1cccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(CC(C)C)SC4=NC3=O)cc2)c1 ZINC000013897019 555644159 /nfs/dbraw/zinc/64/41/59/555644159.db2.gz RELOZCZTWHODSY-VHDUERLVSA-N 0 0 462.575 5.118 50 10 JKCARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000013897233 555644469 /nfs/dbraw/zinc/64/44/69/555644469.db2.gz ZROYUCKKPDOCQX-QNGOZBTKSA-N 0 0 457.617 5.329 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(COc4ccccc4C)SC3=NC2=O)c(C)n1-c1ccc(C)cc1 ZINC000013897869 555644510 /nfs/dbraw/zinc/64/45/10/555644510.db2.gz AQCIOSAIZYWBJN-JHKOBTARSA-N 0 0 483.597 5.409 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccc(C)cc4C)cc3)C2=N)S1 ZINC000013898017 555644921 /nfs/dbraw/zinc/64/49/21/555644921.db2.gz AICXFSFVCWBKII-FWMAWXJYSA-N 0 0 476.602 5.571 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3cccc(OCCOc4ccc(C(C)(C)C)cc4)c3)C2=N)S1 ZINC000013898606 555645105 /nfs/dbraw/zinc/64/51/05/555645105.db2.gz DTUUACAACDXLIJ-DZNPVLHISA-N 0 0 490.629 5.861 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4c(C)cccc4C)cc3)C2=N)S1 ZINC000013899143 555645416 /nfs/dbraw/zinc/64/54/16/555645416.db2.gz SFJMFVPHZKCGCU-FWMAWXJYSA-N 0 0 476.602 5.571 50 10 JKCARN COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)c(Br)c(Br)c1OC ZINC000013914381 555646341 /nfs/dbraw/zinc/64/63/41/555646341.db2.gz LADSBEZFWSUKCX-ZROIWOOFSA-N 0 0 480.156 5.035 50 10 JKCARN COc1ccc(OCCOc2ccccc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1 ZINC000013939941 555650002 /nfs/dbraw/zinc/65/00/02/555650002.db2.gz MTBMVVYJRDWRNN-ULJHMMPZSA-N 0 0 477.607 5.554 50 10 JKCARN N=C1/C(=C\c2ccc(OCc3ccccc3)c(Cl)c2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000013940241 555650640 /nfs/dbraw/zinc/65/06/40/555650640.db2.gz WICMSDAKNPMNBH-XTLWELDGSA-N 0 0 471.969 6.223 50 10 JKCARN CC1CC[NH+](Cc2c([O-])c(C[NH+]3CCC(C)CC3)c3oc(-c4ccccc4)cc(=O)c3c2[O-])CC1 ZINC000020113105 555650782 /nfs/dbraw/zinc/65/07/82/555650782.db2.gz MTUADUGMKAWCMU-UHFFFAOYSA-N 0 0 476.617 5.335 50 10 biogenic JKCARN N=C1/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N=C2SC(c3ccccc3Cl)=NN21 ZINC000013940426 555650894 /nfs/dbraw/zinc/65/08/94/555650894.db2.gz LTCLIYRJZLYMDN-PQBVRSPLSA-N 0 0 490.947 5.726 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)ccc1OCCOCCOc1ccc(C)cc1 ZINC000013940458 555651163 /nfs/dbraw/zinc/65/11/63/555651163.db2.gz VACGTNBYHSQPLN-QJOMJCCJSA-N 0 0 487.643 5.089 50 10 JKCARN Cc1cccc(OCCOc2c(Cl)cc(/C=C3\SC(=S)N(C)C3=O)cc2Cl)c1 ZINC000013940511 555651181 /nfs/dbraw/zinc/65/11/81/555651181.db2.gz NNPJICQTJGSUIJ-BOPFTXTBSA-N 0 0 454.400 5.591 50 10 JKCARN Cc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(c4ccccc4C)SC3=NC2=O)cc1 ZINC000013940498 555651189 /nfs/dbraw/zinc/65/11/89/555651189.db2.gz HLWZOEKTKRJLSF-WJOFZGQRSA-N 0 0 496.592 5.429 50 10 JKCARN O=C1/C(=C\c2ccc(OCCCOc3ccccc3Cl)cc2)SC(=S)N1c1ccccc1 ZINC000013940515 555651272 /nfs/dbraw/zinc/65/12/72/555651272.db2.gz PPRYLCRBUSFQNR-HAVVHWLPSA-N 0 0 482.026 6.594 50 10 JKCARN CC1=NN(c2ccccc2)C(=O)/C1=C(\C=C\c1ccc(Br)cc1)c1ccc(C)cc1 ZINC000013940622 555651591 /nfs/dbraw/zinc/65/15/91/555651591.db2.gz XIGQOGWPXFERNK-TXLZIYAKSA-N 0 0 457.371 6.647 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4cccc(C)c4)c(OC)c3)C2=N)S1 ZINC000013940629 555651592 /nfs/dbraw/zinc/65/15/92/555651592.db2.gz NXTKXKFUTXFHKI-UCXLZHGVSA-N 0 0 492.601 5.271 50 10 JKCARN CC(C)(c1ccccc1)c1ccc(OCCOc2ccccc2C=C2SC(=S)NC2=O)cc1 ZINC000013940906 555652063 /nfs/dbraw/zinc/65/20/63/555652063.db2.gz HHERJUZOZCXSHU-MOHJPFBDSA-N 0 0 475.635 5.959 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OCCOc1c(C)cccc1C ZINC000013943912 555655301 /nfs/dbraw/zinc/65/53/01/555655301.db2.gz GQCBWGUCMBQKBN-ULJHMMPZSA-N 0 0 491.634 6.176 50 10 JKCARN CCN1C(=O)/C(=C/c2ccccc2OCCCOc2cc(C)ccc2C(C)C)SC1=S ZINC000020149768 555665382 /nfs/dbraw/zinc/66/53/82/555665382.db2.gz DCNSIFRCAWTARB-KQWNVCNZSA-N 0 0 455.645 6.187 50 10 JKCARN COC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)/C1=C\c1cc(C)n(-c2cccc(C)c2)c1C ZINC000014009631 555669467 /nfs/dbraw/zinc/66/94/67/555669467.db2.gz CQTHYESZLFCPCE-ITYLOYPMSA-N 0 0 458.602 5.966 50 10 JKCARN COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2cc(C)ccc2OC)c1C ZINC000014009550 555669479 /nfs/dbraw/zinc/66/94/79/555669479.db2.gz VQNDGLGTZRYIAD-BWAHOGKJSA-N 0 0 484.596 5.326 50 10 JKCARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1cc(C)n(-c2ccc(Cl)cc2Cl)c1C ZINC000014010585 555670028 /nfs/dbraw/zinc/67/00/28/555670028.db2.gz NTTGRYLVMGGJSJ-UNOMPAQXSA-N 0 0 477.388 5.110 50 10 JKCARN O=C1N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)S/C1=C\c1ccccc1Cl ZINC000020169435 555680165 /nfs/dbraw/zinc/68/01/65/555680165.db2.gz SJAQQELWRMPPTH-CLCOLTQESA-N 0 0 474.029 5.718 50 10 JKCARN Cc1ccc(C)c(-n2cccc2/C=C2\C(=N)N3N=C(COc4ccccc4C)SC3=NC2=O)c1 ZINC000020210851 555703596 /nfs/dbraw/zinc/70/35/96/555703596.db2.gz AHEUELVBSCZRTQ-KXYLLZDBSA-N 0 0 469.570 5.101 50 10 JKCARN Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(Cl)c1)N2 ZINC000014166015 555718577 /nfs/dbraw/zinc/71/85/77/555718577.db2.gz RZLDUIBSIPFGDS-UFPGJGBJSA-N 0 0 465.018 6.584 50 10 JKCARN CCOc1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4cccc5ccccc54)cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000014165985 555718649 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/nfs/dbraw/zinc/00/90/90/556009090.db2.gz VUSBKTCATMMHJD-NHQDZBNKSA-N 0 0 482.565 5.332 50 10 JKCARN CSc1cccc(-n2c(C)cc(C3=NNC(=Nc4cccc(C(F)(F)F)c4)SC3)c2C)c1 ZINC000012537965 556011250 /nfs/dbraw/zinc/01/12/50/556011250.db2.gz FAMZXUOYHGKIKX-UHFFFAOYSA-N 0 0 474.577 6.754 50 10 JKCARN N=C1/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N=C2SC(Cc3ccccc3)=NN21 ZINC000015837919 556021240 /nfs/dbraw/zinc/02/12/40/556021240.db2.gz YPXJMIHVVYFABF-JJYAYZJSSA-N 0 0 470.529 5.267 50 10 JKCARN COc1ccc2c(C)cc(S[C@H](C)C(=O)c3cc(C)n(-c4ccc(OC(F)F)cc4)c3C)nc2c1 ZINC000012546756 556023193 /nfs/dbraw/zinc/02/31/93/556023193.db2.gz IFCUIORKGINIGK-GOSISDBHSA-N 0 0 496.579 6.924 50 10 JKCARN Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1 ZINC000012546915 556023474 /nfs/dbraw/zinc/02/34/74/556023474.db2.gz QSVQFTDKPRNVQO-UHFFFAOYSA-N 0 0 465.619 5.220 50 10 JKCARN Cc1ccc(OCCCOc2cccc(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)c2)cc1 ZINC000015856231 556024201 /nfs/dbraw/zinc/02/42/01/556024201.db2.gz PEWDBDUCHBVOGH-XIEYBQDHSA-N 0 0 475.635 6.244 50 10 JKCARN O=C1/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccccc2F)SC(=S)N1Cc1ccccc1 ZINC000015856722 556024587 /nfs/dbraw/zinc/02/45/87/556024587.db2.gz JQQMPFLYZCDCJB-LPYMAVHISA-N 0 0 480.542 5.714 50 10 JKCARN CC(C)(c1ccccc1)c1ccc(OCCOc2cccc(C=C3SC(=S)NC3=O)c2)cc1 ZINC000015856505 556024637 /nfs/dbraw/zinc/02/46/37/556024637.db2.gz XENMAMBTLPBCBS-MOHJPFBDSA-N 0 0 475.635 5.959 50 10 JKCARN COc1cccc(OCCCOc2cccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)c2)c1 ZINC000015857258 556024883 /nfs/dbraw/zinc/02/48/83/556024883.db2.gz DITLNLGZQVVGMI-JJIBRWJFSA-N 0 0 477.607 5.949 50 10 JKCARN COc1ccc(OCCCOc2cccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)c2)cc1 ZINC000015857149 556024932 /nfs/dbraw/zinc/02/49/32/556024932.db2.gz ZZRIJWHPZIZDKN-HKOYGPOVSA-N 0 0 477.607 5.949 50 10 JKCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@@H](C)NC(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000023181603 556027965 /nfs/dbraw/zinc/02/79/65/556027965.db2.gz DXIFPKQYJNOTNU-KOSHJBKYSA-N 0 0 470.038 5.092 50 10 JKCARN Cc1ccc(C)n1-c1ccc(C(=O)N(CCc2ccccc2)c2nc3ccccc3s2)cc1 ZINC000012549264 556028827 /nfs/dbraw/zinc/02/88/27/556028827.db2.gz QYKMCVIQJDTTMP-UHFFFAOYSA-N 0 0 451.595 6.593 50 10 JKCARN Cc1cc(C(=O)Cn2c(COc3ccc(Cl)cc3)nc3ccccc32)c(C)n1-c1ccccc1 ZINC000012551158 556032766 /nfs/dbraw/zinc/03/27/66/556032766.db2.gz BQGDVNPKEHOCSA-UHFFFAOYSA-N 0 0 469.972 6.559 50 10 JKCARN CCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2c(C)cc(C)cc2C)SC1=S ZINC000012561383 556054683 /nfs/dbraw/zinc/05/46/83/556054683.db2.gz LGFAYKQFKPIQLA-PXLXIMEGSA-N 0 0 461.656 6.466 50 10 JKCARN CCCC[C@@H](NC(=O)CCc1ccc(-c2ccc(F)cc2)n1-c1ccc(NC(C)=O)cc1)C(=O)OC ZINC000023445956 556062617 /nfs/dbraw/zinc/06/26/17/556062617.db2.gz LGRRSBBZOFSPKU-RUZDIDTESA-N 0 0 493.579 5.022 50 10 JKCARN CCCC[C@@H](NC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(SC)cc1)C(=O)OC ZINC000023445826 556062720 /nfs/dbraw/zinc/06/27/20/556062720.db2.gz POCMUFXFYYOSQR-RUZDIDTESA-N 0 0 494.657 5.655 50 10 JKCARN CCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C/C=C1\SC(=S)N(c2ccccc2)C1=O ZINC000015937648 556075312 /nfs/dbraw/zinc/07/53/12/556075312.db2.gz KOMZLILATJIPPD-XPKROWLPSA-N 0 0 498.698 7.371 50 10 JKCARN COc1cc(C=C2SC(=S)N(N=c3[nH]c4ccccc4s3)C2=O)ccc1OCC(C)C ZINC000012579809 556078382 /nfs/dbraw/zinc/07/83/82/556078382.db2.gz HCQRCOCRORSYIE-ODLFYWEKSA-N 0 0 471.629 5.568 50 10 JKCARN CCN1C(=O)c2ccc(-c3ccc(/C=C4\C(=O)N(c5cc(Cl)cc(Cl)c5)N=C4C)o3)cc2C1=O ZINC000015945257 556081181 /nfs/dbraw/zinc/08/11/81/556081181.db2.gz VWUYJAFBLABKMI-NDENLUEZSA-N 0 0 494.334 5.675 50 10 JKCARN Cc1ccccc1N1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)SC1=S ZINC000015945528 556081823 /nfs/dbraw/zinc/08/18/23/556081823.db2.gz DQPRSUPOVKVKLO-XKZIYDEJSA-N 0 0 496.997 6.541 50 10 JKCARN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(C)c2O)N3)C1 ZINC000015946085 556082490 /nfs/dbraw/zinc/08/24/90/556082490.db2.gz HDXOSNRDHDCQMA-BUXKBTBVSA-N 0 0 463.441 6.495 50 10 JKCARN Cc1cc(CCNC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c(C)n1-c1ccccc1 ZINC000012593311 556088583 /nfs/dbraw/zinc/08/85/83/556088583.db2.gz BBYWVYYTGNHBQZ-UHFFFAOYSA-N 0 0 461.569 5.314 50 10 JKCARN CC(=O)[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12 ZINC000015998983 556103902 /nfs/dbraw/zinc/10/39/02/556103902.db2.gz NFFZOFQZKRXZAT-CCDWMCETSA-N 0 0 487.477 5.728 50 10 JKCARN O=C(c1cccs1)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21 ZINC000016000148 556104522 /nfs/dbraw/zinc/10/45/22/556104522.db2.gz NLQRIIFGZITTRC-QKDODKLFSA-N 0 0 487.580 6.064 50 10 JKCARN CC(=O)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12 ZINC000016001311 556106507 /nfs/dbraw/zinc/10/65/07/556106507.db2.gz RJDRRLWMJNDVLV-ISJGIBHGSA-N 0 0 498.922 5.271 50 10 JKCARN CC(=O)[C@@H]1[C@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccc(C)cc3N21 ZINC000016001877 556106702 /nfs/dbraw/zinc/10/67/02/556106702.db2.gz XYKKAQNIGLYBJI-KKUQBAQOSA-N 0 0 451.497 5.157 50 10 JKCARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12 ZINC000016001510 556106843 /nfs/dbraw/zinc/10/68/43/556106843.db2.gz DNKQFVMKEKZXKS-GSDHBNRESA-N 0 0 496.006 6.389 50 10 JKCARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12 ZINC000016007101 556107554 /nfs/dbraw/zinc/10/75/54/556107554.db2.gz OZBUWUCMKVRRFD-GSDHBNRESA-N 0 0 479.551 5.874 50 10 JKCARN CCOC(=O)[C@@H]1[C@H](c2ccccc2OCC)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21 ZINC000016007433 556107813 /nfs/dbraw/zinc/10/78/13/556107813.db2.gz SUMXYCURLOGNBG-QKDODKLFSA-N 0 0 493.559 5.082 50 10 JKCARN Cc1cc(C)cc(NC(=O)COc2ccccc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c1 ZINC000012843605 556116769 /nfs/dbraw/zinc/11/67/69/556116769.db2.gz CKXJAUQSOGAVBJ-IWIPYMOSSA-N 0 0 488.634 5.722 50 10 JKCARN CC(=O)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3c4ccccc4ccc3N12 ZINC000016033536 556117710 /nfs/dbraw/zinc/11/77/10/556117710.db2.gz YQABZEKEFAZJFG-YTCPBCGMSA-N 0 0 469.540 5.862 50 10 JKCARN CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)cc1 ZINC000016042976 556122555 /nfs/dbraw/zinc/12/25/55/556122555.db2.gz VUKJILLDBZDVEJ-XYBLXPTGSA-N 0 0 474.689 6.564 50 10 biogenic JKCARN CCCCc1ccc(NC(=O)C2=Cc3ccccc3C(=NNc3ccc4[nH]c(=O)[nH]c4c3)C2=O)cc1 ZINC000016511343 556141880 /nfs/dbraw/zinc/14/18/80/556141880.db2.gz DIKPKMXFFYFCDF-ULIFNZDWSA-N 0 0 479.540 6.725 50 10 JKCARN CCCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1 ZINC000016639482 556149779 /nfs/dbraw/zinc/14/97/79/556149779.db2.gz BPFIHYGULFIWRK-JXAWBTAJSA-N 0 0 458.867 7.205 50 10 JKCARN Cc1ccc(CN2C(=O)/C(=C\c3ccc(OC(=O)/C=C/c4ccccc4)cc3)SC2=S)cc1 ZINC000016713821 556154821 /nfs/dbraw/zinc/15/48/21/556154821.db2.gz QHSMOAHFZCWXQM-PLJQUDPYSA-N 0 0 471.603 6.015 50 10 JKCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccc(C)cn3c2=O)SC1=S ZINC000016805720 556161716 /nfs/dbraw/zinc/16/17/16/556161716.db2.gz KEMYLOSSTATXRX-PWDRBQJJSA-N 0 0 467.641 5.154 50 10 JKCARN O=C1/C(=C\c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)SC(=S)N1Cc1ccccc1 ZINC000012959907 556162598 /nfs/dbraw/zinc/16/25/98/556162598.db2.gz JOFNYYCPQGFLQX-FYJGNVAPSA-N 0 0 499.038 6.801 50 10 JKCARN CC(=O)Nc1ccc(-n2c(CCC(=O)NCc3cccc(C)c3)ccc2-c2ccc(F)cc2)cc1 ZINC000025142537 556181592 /nfs/dbraw/zinc/18/15/92/556181592.db2.gz DBNSVPBCAPRFHD-UHFFFAOYSA-N 0 0 469.560 5.799 50 10 JKCARN COc1ccc(-n2c(CCC(=O)NCc3cc(F)cc(F)c3)ccc2-c2ccc(Cl)cc2)cc1 ZINC000025144549 556183235 /nfs/dbraw/zinc/18/32/35/556183235.db2.gz TYBVGXVECOFJAS-UHFFFAOYSA-N 0 0 480.942 6.334 50 10 JKCARN CCOc1ccccc1CNC(=O)CCc1ccc(-c2ccc(F)cc2)n1-c1ccc(NC(C)=O)cc1 ZINC000025149443 556189338 /nfs/dbraw/zinc/18/93/38/556189338.db2.gz DOTDGZZPCKIPOB-UHFFFAOYSA-N 0 0 499.586 5.890 50 10 JKCARN COc1ccc(N2CCN3c4cc(Cl)ccc4C[C@]4(C(=O)N(c5ccccc5)N=C4C)[C@@H]3C2)cc1 ZINC000025184432 556203733 /nfs/dbraw/zinc/20/37/33/556203733.db2.gz HPOGXLKBIXABFL-XTEPFMGCSA-N 0 0 487.003 5.009 50 10 biogenic JKCARN CCCCOc1ccc(/C=C2\SC(N3CCN(c4ccc(Cl)cc4)CC3)=NC2=O)cc1 ZINC000017044737 556210713 /nfs/dbraw/zinc/21/07/13/556210713.db2.gz IEXFWVDSKQMENV-XLNRJJMWSA-N 0 0 456.011 5.311 50 10 JKCARN CCOc1cc(Br)cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[C@H](C(C)(C)C)C4)c1O ZINC000017085961 556215736 /nfs/dbraw/zinc/21/57/36/556215736.db2.gz NLEGVGSCSJKPRL-JEOXALJRSA-N 0 0 479.440 5.620 50 10 JKCARN CCOc1cc(Br)cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[C@@H](C(C)(C)C)C4)c1O ZINC000017085962 556216033 /nfs/dbraw/zinc/21/60/33/556216033.db2.gz NLEGVGSCSJKPRL-WYRIXSBYSA-N 0 0 479.440 5.620 50 10 JKCARN Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cc(Cl)ccc2O)cc1 ZINC000025558617 556220579 /nfs/dbraw/zinc/22/05/79/556220579.db2.gz AOXNHDAMKHFIOZ-NZQKXSOJSA-N 0 0 459.760 6.903 50 10 JKCARN Oc1ccc(Br)cc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000025576385 556222851 /nfs/dbraw/zinc/22/28/51/556222851.db2.gz DKOXKNWDFOGJHH-SIKLNZKXSA-N 0 0 490.184 6.704 50 10 JKCARN Oc1ccc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025577248 556223402 /nfs/dbraw/zinc/22/34/02/556223402.db2.gz JJBMMVFNUIDPEW-BVAGGSTKSA-N 0 0 461.348 7.095 50 10 JKCARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cc(Cl)ccc2O)cc1 ZINC000025577687 556224042 /nfs/dbraw/zinc/22/40/42/556224042.db2.gz QFYPFYUAEGVVAS-NFBKMPQASA-N 0 0 475.759 6.603 50 10 JKCARN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000025578088 556224081 /nfs/dbraw/zinc/22/40/81/556224081.db2.gz FNQRCMMDHDKNSY-ILBGXUMGSA-N 0 0 478.390 5.766 50 10 JKCARN CN(C)c1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000025578201 556224095 /nfs/dbraw/zinc/22/40/95/556224095.db2.gz MGJJXFGSBNOHAP-XCZPVHLTSA-N 0 0 488.418 7.455 50 10 JKCARN Oc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 ZINC000025579406 556224966 /nfs/dbraw/zinc/22/49/66/556224966.db2.gz GJJCJUAAIXWKPV-DENIHFKCSA-N 0 0 490.184 6.704 50 10 JKCARN Oc1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025901666 556238426 /nfs/dbraw/zinc/23/84/26/556238426.db2.gz SMXFFUBYUKAKJJ-OZXSUGGESA-N 0 0 471.354 6.550 50 10 JKCARN Cc1cc(C(=O)CN(Cc2ccco2)S(=O)(=O)c2cccc(C)c2)c(C)n1-c1ccccc1 ZINC000013039856 556241726 /nfs/dbraw/zinc/24/17/26/556241726.db2.gz BACVLPIMBMDTJS-UHFFFAOYSA-N 0 0 462.571 5.069 50 10 JKCARN CCCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000026531964 556255731 /nfs/dbraw/zinc/25/57/31/556255731.db2.gz HUUAASMPVVZRKT-LBLWNZBJSA-N 0 0 498.718 5.267 50 10 JKCARN CCCCCOc1ccccc1/C=C1/SC(=S)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000026532026 556255749 /nfs/dbraw/zinc/25/57/49/556255749.db2.gz CZOORIREDDMAKL-OQKWZONESA-N 0 0 493.654 5.459 50 10 JKCARN CCCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000026531952 556255767 /nfs/dbraw/zinc/25/57/67/556255767.db2.gz HUUAASMPVVZRKT-JECJDTASSA-N 0 0 498.718 5.267 50 10 JKCARN COC(=O)c1ccc(-c2ccc(/C=C3\C(=N)N4N=C(c5ccccc5Cl)SC4=NC3=O)o2)cc1 ZINC000026642740 556258477 /nfs/dbraw/zinc/25/84/77/556258477.db2.gz HMKKQQSETAKBRR-QOOLADICSA-N 0 0 490.928 5.054 50 10 JKCARN CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000026771388 556260863 /nfs/dbraw/zinc/26/08/63/556260863.db2.gz FGEQKSRLJGSOMP-PDGQHHTCSA-N 0 0 480.533 5.334 50 10 JKCARN Brc1ccc([C@@H]2[C@@H]3CC=C[C@@H]3c3cc(Br)cc4c3N2C[C@H]2CC=C[C@@H]42)cc1 ZINC000017433949 556261146 /nfs/dbraw/zinc/26/11/46/556261146.db2.gz GBMYZUUZLJENQH-BSTKLLGTSA-N 0 0 483.247 7.106 50 10 JKCARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)cc1F ZINC000026842523 556264821 /nfs/dbraw/zinc/26/48/21/556264821.db2.gz PAILBQJVBVSHAR-AKJJSLRDSA-N 0 0 476.577 5.066 50 10 JKCARN Oc1ccc(Cl)cc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000017729431 556264802 /nfs/dbraw/zinc/26/48/02/556264802.db2.gz RAKDZEAXRLIBMZ-UGKGYDQZSA-N 0 0 455.739 6.050 50 10 JKCARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000013069676 556266441 /nfs/dbraw/zinc/26/64/41/556266441.db2.gz ODKCLLJHNBVSMY-ZAMGYDSWSA-N 0 0 462.377 5.084 50 10 JKCARN O=C(/C=C/c1ccccc1)Oc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1 ZINC000026965793 556267546 /nfs/dbraw/zinc/26/75/46/556267546.db2.gz UDDOTCLBHVGOAE-VWEQIBBSSA-N 0 0 457.576 5.707 50 10 JKCARN O=C(/C=C/c1ccc(Cl)cc1)Oc1ccc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000027015592 556268146 /nfs/dbraw/zinc/26/81/46/556268146.db2.gz WBBGXCBHZZOJNF-VLXXUZNNSA-N 0 0 486.014 5.339 50 10 JKCARN O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccco2)C(c2ccccc2)=NN1c1ccccc1 ZINC000027016866 556268877 /nfs/dbraw/zinc/26/88/77/556268877.db2.gz NFGVHKSQGVBMJA-PLRJNAJWSA-N 0 0 456.505 5.967 50 10 JKCARN CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)o2)cc1 ZINC000027017407 556269376 /nfs/dbraw/zinc/26/93/76/556269376.db2.gz HIMCOYWCWPQGNU-CJLVFECKSA-N 0 0 463.580 5.567 50 10 JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)cc1[N+](=O)[O-] ZINC000027018202 556269647 /nfs/dbraw/zinc/26/96/47/556269647.db2.gz IVIOMYKSTVTNKS-MTJSOVHGSA-N 0 0 494.598 5.313 50 10 JKCARN Cc1ccccc1N=Nc1ccc(N[C@H](NC(=O)c2ccccc2)C(=O)c2cccs2)c(C)c1 ZINC000027019424 556270153 /nfs/dbraw/zinc/27/01/53/556270153.db2.gz CGZPQOVKQIDXOM-YQIGTUNFSA-N 0 0 468.582 6.831 50 10 JKCARN CCCC[C@H](CC)CN1C(=O)/C(=C\c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)SC1=S ZINC000027025878 556272584 /nfs/dbraw/zinc/27/25/84/556272584.db2.gz CHLBOYOKDYUTHB-NPRIEWAGSA-N 0 0 478.661 5.012 50 10 JKCARN CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cc(C(C)C)ccc2C)SC1=S ZINC000027026101 556272589 /nfs/dbraw/zinc/27/25/89/556272589.db2.gz IFJQSFQXQHXMKC-HAHDFKILSA-N 0 0 461.656 6.582 50 10 JKCARN Cc1ccc(C(=O)[C@H](NC(=O)c2cccs2)Nc2ccc(N=Nc3ccccc3C)cc2C)cc1 ZINC000027026795 556272722 /nfs/dbraw/zinc/27/27/22/556272722.db2.gz RJUFXGHORVECQV-HDWLYZEYSA-N 0 0 482.609 7.140 50 10 JKCARN CC(N[C@H](C)C12CC3CC(CC(C3)C1)C2)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000018023752 556277704 /nfs/dbraw/zinc/27/77/04/556277704.db2.gz OUPUVDJGDONLNT-YHWDUTPXSA-N 0 0 488.579 6.030 50 10 JKCARN Cc1cc(C(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c(C)n1-c1ccc(OC(F)(F)F)cc1 ZINC000013075992 556277802 /nfs/dbraw/zinc/27/78/02/556277802.db2.gz NNFZUBFGXUDGDS-JWTNVVGKSA-N 0 0 477.479 5.114 50 10 JKCARN O=C1c2ccccc2C(c2c(O)ccc3ccccc32)=CC1=NN=c1ccc2cccc(O)c2[nH]1 ZINC000027468029 556278938 /nfs/dbraw/zinc/27/89/38/556278938.db2.gz NSIMDSAOVAWUFY-QNEJGDQOSA-N 0 0 457.489 7.740 50 10 JKCARN CCCCCOc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)N=C2c2ccccc2F)cc1 ZINC000027471369 556279344 /nfs/dbraw/zinc/27/93/44/556279344.db2.gz MSSQQFNCLJZXON-OOAXWGSJSA-N 0 0 471.576 6.295 50 10 JKCARN CCCCOc1ccc(C2=N/C(=C\c3ccc(N(C)C)cc3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000027470550 556279361 /nfs/dbraw/zinc/27/93/61/556279361.db2.gz FMSKXWPQHUEKPF-OOAXWGSJSA-N 0 0 453.586 6.074 50 10 JKCARN COc1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc(Cl)c(Cl)c4)N=C3C)o2)cc1[N+](=O)[O-] ZINC000027499769 556281105 /nfs/dbraw/zinc/28/11/05/556281105.db2.gz SSEFXZRGYFCQLQ-WJDWOHSUSA-N 0 0 472.284 5.976 50 10 JKCARN COc1ccc(C=C2C=C(c3ccccc3)N(c3ccc(C(C)=O)cc3)C2=O)cc1Br ZINC000027519467 556282696 /nfs/dbraw/zinc/28/26/96/556282696.db2.gz DMFIRSUUUZKGCJ-KGENOOAVSA-N 0 0 474.354 6.132 50 10 JKCARN COc1cccc(N2C(=O)/C(=C/c3ccc(OC)c(Br)c3)C=C2c2ccccc2)c1 ZINC000027519463 556282745 /nfs/dbraw/zinc/28/27/45/556282745.db2.gz BCULZDBQWICTIA-CPNJWEJPSA-N 0 0 462.343 5.938 50 10 JKCARN O=C1/C(=C\c2ccccc2)N=C(c2ccccc2)N1c1ccc(I)cc1 ZINC000027520525 556283301 /nfs/dbraw/zinc/28/33/01/556283301.db2.gz XKIVEVHYPWARRR-HMMYKYKNSA-N 0 0 450.279 5.126 50 10 JKCARN Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1c1ccc(Br)cc1 ZINC000027521024 556283908 /nfs/dbraw/zinc/28/39/08/556283908.db2.gz UTXJRIBJWDYREH-ODLFYWEKSA-N 0 0 495.760 5.974 50 10 JKCARN COc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccccc3Br)C2=O)cc1OC ZINC000027521793 556285095 /nfs/dbraw/zinc/28/50/95/556285095.db2.gz ZZYKSUVNGFXWJL-UYRXBGFRSA-N 0 0 497.776 5.954 50 10 JKCARN COc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3C)C2=O)cc1OC ZINC000027521741 556285115 /nfs/dbraw/zinc/28/51/15/556285115.db2.gz VFKDNABXGBOWHT-MOSHPQCFSA-N 0 0 467.352 6.154 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)N=C2c2ccccc2)cc1Cl ZINC000027521795 556285133 /nfs/dbraw/zinc/28/51/33/556285133.db2.gz NLONGVQNADFDRD-NDENLUEZSA-N 0 0 478.932 5.209 50 10 JKCARN O=[N+]([O-])c1cc(/C=C(\c2nc3ccccc3[nH]2)c2nc3ccccc3s2)ccc1N1CCCCC1 ZINC000013096510 556290891 /nfs/dbraw/zinc/29/08/91/556290891.db2.gz GYMZKEPCGWSZIK-KNTRCKAVSA-N 0 0 481.581 6.660 50 10 JKCARN CCOc1cc(/C=C2/C(=N)N3N=C(CC)SC3=NC2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000027531160 556291380 /nfs/dbraw/zinc/29/13/80/556291380.db2.gz UYIMZWNQJKMVMT-HACRSSKKSA-N 0 0 498.992 5.226 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCSc4ccc(Cl)cc4)cc3)C2=N)S1 ZINC000027531171 556291767 /nfs/dbraw/zinc/29/17/67/556291767.db2.gz GDNBRAXZUBKRHA-PCHQCWAOSA-N 0 0 471.007 5.540 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)ccc1OCCOCCOc1ccc(C)cc1 ZINC000027531785 556292338 /nfs/dbraw/zinc/29/23/38/556292338.db2.gz VACGTNBYHSQPLN-HAVVHWLPSA-N 0 0 487.643 5.089 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4cc(C)cc(C)c4)cc3)C2=N)S1 ZINC000027549268 556295802 /nfs/dbraw/zinc/29/58/02/556295802.db2.gz CJXRMNQNKNZHJE-YRKOIEFQSA-N 0 0 476.602 5.571 50 10 JKCARN CC[C@@H](C)c1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)cc1 ZINC000027549540 556295809 /nfs/dbraw/zinc/29/58/09/556295809.db2.gz ZXPNUOPHDIHYSP-AATPDPRESA-N 0 0 462.575 5.297 50 10 JKCARN Cc1ccc(OCCOc2cccc(/C=C3/C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2)cc1 ZINC000027549548 556295814 /nfs/dbraw/zinc/29/58/14/556295814.db2.gz WRWVRCSCHIJGMW-VHDUERLVSA-N 0 0 462.575 5.118 50 10 JKCARN Cc1ccccc1OCCOc1cccc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)c1 ZINC000027549555 556295905 /nfs/dbraw/zinc/29/59/05/556295905.db2.gz FEEYVIAGASTGIZ-OIYMOPNQSA-N 0 0 462.575 5.118 50 10 JKCARN Cc1ccc(OCCOc2cccc(/C=C3\C(=N)N4N=C(C(C)C)SC4=NC3=O)c2)c(C)c1 ZINC000027549567 556296075 /nfs/dbraw/zinc/29/60/75/556296075.db2.gz VJJCQDGPZJRGBD-RDJYZGLESA-N 0 0 462.575 5.036 50 10 JKCARN COc1ccc(OCCOc2cccc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)c2)cc1 ZINC000027551362 556296463 /nfs/dbraw/zinc/29/64/63/556296463.db2.gz UYKWXDWERJBXSF-SUJAKXCHSA-N 0 0 497.576 5.457 50 10 JKCARN Cc1ccc(-c2nc(/C=C3/SC(=S)N(C4CCCCC4)C3=O)n(-c3ccccc3)n2)cc1 ZINC000027562398 556297135 /nfs/dbraw/zinc/29/71/35/556297135.db2.gz RCOJUBTZDIJTHG-LTGZKZEYSA-N 0 0 460.628 5.777 50 10 JKCARN O=C1/C(=C\c2nc(-c3ccccc3)nn2-c2ccccc2)SC(=S)N1Cc1ccccc1 ZINC000027562182 556297191 /nfs/dbraw/zinc/29/71/91/556297191.db2.gz YYCDYCKWTUWRNN-LTGZKZEYSA-N 0 0 454.580 5.336 50 10 JKCARN CC(C)(C)c1ccc(OCCCn2cc(/C=C3/C(=N)N4C=CSC4=NC3=O)c3ccccc32)cc1 ZINC000027572642 556299138 /nfs/dbraw/zinc/29/91/38/556299138.db2.gz MHBZMNUKTYQYQT-WJOFZGQRSA-N 0 0 484.625 6.185 50 10 JKCARN Nc1c(C(=O)OCc2ccccc2)sc2nc(-c3ccccc3)cc(-c3cccc4ccccc43)c12 ZINC000028296518 556330958 /nfs/dbraw/zinc/33/09/58/556330958.db2.gz VIVIPERHEFWNRZ-UHFFFAOYSA-N 0 0 486.596 7.723 50 10 JKCARN CCN(CC)c1ccc(CN(C(=O)c2cc(=O)c3ccc(C)c(C)c3o2)c2ccccn2)cc1 ZINC000028580692 556336013 /nfs/dbraw/zinc/33/60/13/556336013.db2.gz BJQCLKRISWMZPC-UHFFFAOYSA-N 0 0 455.558 5.498 50 10 JKCARN Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3cc(C)n(-c4ccc(Cl)c(Cl)c4)c3C)cc2)n1 ZINC000013129229 556351331 /nfs/dbraw/zinc/35/13/31/556351331.db2.gz HGOMOHKZTRTVPM-UHFFFAOYSA-N 0 0 496.394 6.243 50 10 JKCARN Cc1cc(C(=O)CSc2nnc(C)n2-c2cccc(C)c2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000013129215 556351342 /nfs/dbraw/zinc/35/13/42/556351342.db2.gz NZXNOEWATBJKCA-UHFFFAOYSA-N 0 0 474.586 5.038 50 10 JKCARN N=C1/C(=C/c2ccc(-c3ccc(F)c(Cl)c3)o2)C(=O)N=C2SC(c3ccccc3)=NN21 ZINC000030721844 556370638 /nfs/dbraw/zinc/37/06/38/556370638.db2.gz KHKDHXQGEJTTNK-NJEQYTMISA-N 0 0 450.882 5.407 50 10 JKCARN Cc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+](C)C4CCCCC4)c3oc2C(F)(F)F)cc1 ZINC000019792872 556371446 /nfs/dbraw/zinc/37/14/46/556371446.db2.gz ONBJBKDFPHSUQN-UHFFFAOYSA-N 0 0 461.480 6.383 50 10 JKCARN CC[C@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc21 ZINC000019793011 556371765 /nfs/dbraw/zinc/37/17/65/556371765.db2.gz LTTJJPZWSGWROU-AWEZNQCLSA-N 0 0 481.898 6.728 50 10 JKCARN O=c1c2ccc([O-])c(C[NH+]3CCCCCC3)c2oc(C(F)(F)F)c1Oc1ccccc1Cl ZINC000019793012 556371862 /nfs/dbraw/zinc/37/18/62/556371862.db2.gz UFJDMSDCINZNMG-UHFFFAOYSA-N 0 0 467.871 6.339 50 10 JKCARN O=c1c2ccc([O-])c(C[NH+]3CCCCC3)c2oc(C(F)(F)F)c1Oc1ccccc1Cl ZINC000019793002 556371916 /nfs/dbraw/zinc/37/19/16/556371916.db2.gz GYNPXMVIJNPXHD-UHFFFAOYSA-N 0 0 453.844 5.949 50 10 JKCARN CCC[NH+](CCC)Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc21 ZINC000019793068 556372208 /nfs/dbraw/zinc/37/22/08/556372208.db2.gz DJJFWDAHTCSAKW-UHFFFAOYSA-N 0 0 469.887 6.585 50 10 JKCARN COc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4CCC[C@@H](C)C4)c3oc2C(F)(F)F)cc1 ZINC000019793083 556372347 /nfs/dbraw/zinc/37/23/47/556372347.db2.gz VVHVYMSZDXXETF-CQSZACIVSA-N 0 0 463.452 5.550 50 10 JKCARN CC[N@H+](Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc21 ZINC000019793050 556372379 /nfs/dbraw/zinc/37/23/79/556372379.db2.gz RBAKZQZWJODBQM-UHFFFAOYSA-N 0 0 497.513 6.949 50 10 JKCARN CCOc1ccccc1Oc1c(=O)c2ccc([O-])c(C[NH+]3CCCCCC3)c2oc1C(F)(F)F ZINC000019793183 556372668 /nfs/dbraw/zinc/37/26/68/556372668.db2.gz GLJMCOSGLUIFML-UHFFFAOYSA-N 0 0 477.479 6.084 50 10 JKCARN Cc1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+](CC(C)C)CC(C)C)c3oc2C(F)(F)F)cc1C ZINC000019793919 556373529 /nfs/dbraw/zinc/37/35/29/556373529.db2.gz VCSVQHZMOKREMA-UHFFFAOYSA-N 0 0 491.550 7.041 50 10 JKCARN COc1cccc(OCCOc2ccc(/C=C3\SC(=S)N(c4ccccc4)C3=O)cc2)c1 ZINC000019798471 556375902 /nfs/dbraw/zinc/37/59/02/556375902.db2.gz RYTPQXWBLJVWLM-KQWNVCNZSA-N 0 0 463.580 5.559 50 10 JKCARN N=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N=C2SC(COc3ccccc3)=NN21 ZINC000030952375 556389417 /nfs/dbraw/zinc/38/94/17/556389417.db2.gz VBQGSRBFNJUEGG-JLFKZYKSSA-N 0 0 462.918 5.298 50 10 JKCARN CCCCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N=C4SC=C(c5ccccc5)N4C3=N)o2)cc1 ZINC000031833878 556408498 /nfs/dbraw/zinc/40/84/98/556408498.db2.gz ZQBUZQHSNJAQAC-APUKAWEPSA-N 0 0 497.576 6.208 50 10 JKCARN N=C1/C(=C/c2cccn2CCOc2ccccc2)C(=O)N=C2SN=C(SCc3ccccc3)N21 ZINC000031942738 556411738 /nfs/dbraw/zinc/41/17/38/556411738.db2.gz PGYOPVDWQWWUDE-CSQJVAFZSA-N 0 0 487.610 5.077 50 10 JKCARN N=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N=C2SN=C(SCc3ccccc3)N21 ZINC000031948307 556412031 /nfs/dbraw/zinc/41/20/31/556412031.db2.gz OPGNZQVZLQBPHY-FZAWDKCWSA-N 0 0 489.538 5.365 50 10 JKCARN COc1ccc(/C=C2/C=C(c3ccccc3)N(c3cccc(Cl)c3)C2=O)cc1Br ZINC000032138940 556432752 /nfs/dbraw/zinc/43/27/52/556432752.db2.gz VLVCDLCYBIJEPK-PDGQHHTCSA-N 0 0 466.762 6.582 50 10 JKCARN Brc1ccccc1[C@@H]1Nc2ccc(I)cc2[C@H]2C=CC[C@H]21 ZINC000032181005 556433088 /nfs/dbraw/zinc/43/30/88/556433088.db2.gz GFWJYDYKVXVUSA-VEVIJQCQSA-N 0 0 452.133 5.880 50 10 JKCARN Cc1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4Cl)cc3[C@H]3C=CC[C@H]32)c1 ZINC000032180920 556433092 /nfs/dbraw/zinc/43/30/92/556433092.db2.gz NBHKLQPTGBSLCF-DFIYOIEZSA-N 0 0 485.436 6.929 50 10 JKCARN COc1ccc(C=C2SC(Nc3ccccc3)=NC2=O)cc1Cn1nc(C)c(Br)c1C ZINC000032561930 556445016 /nfs/dbraw/zinc/44/50/16/556445016.db2.gz UYPCBNSQLJXMOU-NDENLUEZSA-N 0 0 497.418 5.402 50 10 JKCARN CSc1ccc(/C=C2/SC(N3CCC(c4nc(-c5ccccc5)no4)CC3)=NC2=O)cc1 ZINC000032624741 556454962 /nfs/dbraw/zinc/45/49/62/556454962.db2.gz XNPNFPPXOGYNLJ-HMMYKYKNSA-N 0 0 462.600 5.308 50 10 JKCARN Cc1cccc(N[C@H](c2cccc(OCc3ccccc3)c2)c2ccc3ccc(C)nc3c2O)n1 ZINC000008452920 562939463 /nfs/dbraw/zinc/93/94/63/562939463.db2.gz IOTRZXZUAZMJBV-MUUNZHRXSA-N 0 0 461.565 6.733 50 10 JKCARN COc1ccc(-c2ccc(/C=C3\C(=O)N(c4ccccc4)N=C3c3ccccc3)o2)c([N+](=O)[O-])c1 ZINC000008666842 562948893 /nfs/dbraw/zinc/94/88/93/562948893.db2.gz HDIOIPNMHMYURW-KQWNVCNZSA-N 0 0 465.465 5.698 50 10 JKCARN C[C@@H](Sc1nnc(NC2CCCCC2)s1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000008684864 562952250 /nfs/dbraw/zinc/95/22/50/562952250.db2.gz SHTMSUXQCFNLKV-CQSZACIVSA-N 0 0 492.626 5.177 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3ccc(Br)cc3)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053363110 569588267 /nfs/dbraw/zinc/58/82/67/569588267.db2.gz TZIHXGAVEHTNEL-UPVQGACJSA-N 0 0 485.809 6.429 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(Br)cc3)=N[C@H](c3ccc(C)cc3)N2)c1O ZINC000053362980 569588269 /nfs/dbraw/zinc/58/82/69/569588269.db2.gz HQWNHYNDDDJRAE-RDGATRHJSA-N 0 0 465.391 6.084 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(Br)cc3)=N[C@@H](c3ccccc3OC)N2)c1O ZINC000053363026 569588290 /nfs/dbraw/zinc/58/82/90/569588290.db2.gz PLMHMPPOHIFTNX-SQJMNOBHSA-N 0 0 481.390 5.785 50 10 JKCARN CCc1ccc(C2=N[C@H](c3ccc(Cl)cc3)N[C@@H](c3cc(Br)ccc3O)C2)cc1 ZINC000053363191 569588324 /nfs/dbraw/zinc/58/83/24/569588324.db2.gz HNXVTTDOSKESMB-VWNXMTODSA-N 0 0 469.810 6.593 50 10 JKCARN COc1cccc(C2=N[C@H](c3ccc(C)cc3)N[C@@H](c3cc(Br)ccc3O)C2)c1 ZINC000053363314 569588340 /nfs/dbraw/zinc/58/83/40/569588340.db2.gz LYDWAHURVTVJBN-VWNXMTODSA-N 0 0 451.364 5.694 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3cccc(Br)c3)N[C@@H](c3ccccc3O)C2)cc1 ZINC000053363569 569588358 /nfs/dbraw/zinc/58/83/58/569588358.db2.gz MNJWOCXESPCLEL-VWNXMTODSA-N 0 0 451.364 5.776 50 10 JKCARN COc1ccccc1[C@H]1N=C(c2ccc3c(c2)OCO3)C[C@H](c2cc(Br)ccc2O)N1 ZINC000053363287 569588382 /nfs/dbraw/zinc/58/83/82/569588382.db2.gz QVTMWGQFZPDYTJ-DVECYGJZSA-N 0 0 481.346 5.115 50 10 JKCARN Oc1ccccc1[C@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(Br)cc2)N1 ZINC000053363428 569588392 /nfs/dbraw/zinc/58/83/92/569588392.db2.gz LZMUTHATKZQRMT-IRLDBZIGSA-N 0 0 486.207 6.140 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3cccc(Br)c3)=N[C@H](c3ccc(Cl)cc3)N2)c1O ZINC000053363422 569588397 /nfs/dbraw/zinc/58/83/97/569588397.db2.gz NYHLRLQSIQAWCQ-URXFXBBRSA-N 0 0 485.809 6.429 50 10 JKCARN Oc1ccccc1[C@@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(Br)cc2)N1 ZINC000053363429 569588430 /nfs/dbraw/zinc/58/84/30/569588430.db2.gz LZMUTHATKZQRMT-UNMCSNQZSA-N 0 0 486.207 6.140 50 10 JKCARN COc1ccccc1[C@@H]1N=C(c2ccc3c(c2)OCO3)C[C@@H](c2cc(Br)ccc2O)N1 ZINC000053363288 569588444 /nfs/dbraw/zinc/58/84/44/569588444.db2.gz QVTMWGQFZPDYTJ-YADARESESA-N 0 0 481.346 5.115 50 10 JKCARN COC(=O)c1ccc([C@@H]2N=C(c3ccc(OC)cc3)C[C@@H](c3cc(Cl)ccc3O)N2)cc1 ZINC000053363649 569588657 /nfs/dbraw/zinc/58/86/57/569588657.db2.gz KXSQFFDHZPBBOG-LADGPHEKSA-N 0 0 450.922 5.063 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=N[C@H](c3ccc(Br)cc3)N2)c1O ZINC000053363956 569588674 /nfs/dbraw/zinc/58/86/74/569588674.db2.gz BTXYNUGNNBBHNM-URXFXBBRSA-N 0 0 485.809 6.429 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3ccc(Cl)cc3Cl)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053363660 569588687 /nfs/dbraw/zinc/58/86/87/569588687.db2.gz QASVSEXQNJHDAM-VWNXMTODSA-N 0 0 475.803 6.974 50 10 JKCARN 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CCN(CC)c1ccc(CNC(=O)c2ccc(-c3cnc(Oc4ccc(OC)cc4)nc3)cc2)cc1 ZINC000065057728 569654579 /nfs/dbraw/zinc/65/45/79/569654579.db2.gz JWFKMCRLADWAHL-UHFFFAOYSA-N 0 0 482.584 5.721 50 10 biogenic JKCARN Cc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2CN(Cc2ccc(N(C)C)cc2)CC3)cc1 ZINC000034755689 569656038 /nfs/dbraw/zinc/65/60/38/569656038.db2.gz AZKOGBOEHZVNRY-UHFFFAOYSA-N 0 0 493.655 5.838 50 10 JKCARN CCOc1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(COc5ccccc5)SC4=NC3=O)c2C)cc1 ZINC000034762211 569657886 /nfs/dbraw/zinc/65/78/86/569657886.db2.gz CPUQTBFRFYGSOX-FISJVANTSA-N 0 0 499.596 5.191 50 10 JKCARN CCN(C(=O)c1ccccc1-c1ocnc1C(=O)NCc1cccc(Cl)c1)c1ccccc1 ZINC000065080242 569659459 /nfs/dbraw/zinc/65/94/59/569659459.db2.gz LUDYMQCRZMWBSM-UHFFFAOYSA-N 0 0 459.933 5.592 50 10 JKCARN COc1ccc(Br)cc1/C=C1\SC(=S)N(c2cccc(Br)c2)C1=O ZINC000034828075 569662858 /nfs/dbraw/zinc/66/28/58/569662858.db2.gz QJSLDAXWIQIIFX-NVNXTCNLSA-N 0 0 485.222 5.626 50 10 JKCARN COc1cccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(c5ccccc5Cl)SC4=NC3=O)c2C)c1 ZINC000034871357 569668464 /nfs/dbraw/zinc/66/84/64/569668464.db2.gz WHXKDCVTLGKSMD-DEIISRMLSA-N 0 0 489.988 5.424 50 10 JKCARN CCOC(=O)c1cccc(-c2ccc(/C=C3\SC(=S)N(c4ccccc4OC)C3=O)o2)c1 ZINC000034877975 569668613 /nfs/dbraw/zinc/66/86/13/569668613.db2.gz AAGVELQQNQNFJF-STZFKDTASA-N 0 0 465.552 5.538 50 10 JKCARN CCOc1ccccc1[C@@H]1[C@H](C(C)=O)N2c3ccccc3C=C[C@@H]2C12C(=O)c1ccccc1C2=O ZINC000034896973 569669594 /nfs/dbraw/zinc/66/95/94/569669594.db2.gz NDRANGCRCSUIJM-PFBJBMPXSA-N 0 0 463.533 5.108 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/C(=C\c3ccccc3)c3ccc(Cl)cc3)SC2=S)cc1 ZINC000034903159 569670085 /nfs/dbraw/zinc/67/00/85/569670085.db2.gz WGKPYLDGODPAKQ-DHYQGBRISA-N 0 0 464.011 6.838 50 10 JKCARN COc1ccc(-c2ccc(CCC(=O)NCc3ccccc3)n2-c2ccc(SC)cc2)cc1 ZINC000034915635 569671882 /nfs/dbraw/zinc/67/18/82/569671882.db2.gz HWDDEQHFEGMUHO-UHFFFAOYSA-N 0 0 456.611 6.124 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(COc4ccccc4)SC3=NC2=O)c(C)n1-c1cccc(Cl)c1 ZINC000035225928 569678482 /nfs/dbraw/zinc/67/84/82/569678482.db2.gz AZFCZAAFIMPDEM-PHNMUWTHSA-N 0 0 489.988 5.446 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4cc([N+](=O)[O-])ccc4C)c3C)C2=N)S1 ZINC000035395933 569687380 /nfs/dbraw/zinc/68/73/80/569687380.db2.gz SJCWCGHRQAFWTB-JERZPRFUSA-N 0 0 464.551 5.120 50 10 JKCARN CCc1ccc(N2C=C(C(=O)Nc3ccc(C)cc3C)S(=O)(=O)c3cc(F)ccc32)cc1 ZINC000067340737 569688352 /nfs/dbraw/zinc/68/83/52/569688352.db2.gz QYSOCVUDWAFTND-UHFFFAOYSA-N 0 0 450.535 5.410 50 10 JKCARN CSc1cccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@](C)(c4cc5ccccc5o4)C3=O)c2C)c1 ZINC000069966666 569694374 /nfs/dbraw/zinc/69/43/74/569694374.db2.gz VWMAMJIJSMBSKX-HHHXNRCGSA-N 0 0 487.581 5.212 50 10 JKCARN O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)c2c1C1CCC2CC1)c1ccccc1 ZINC000071404337 569697033 /nfs/dbraw/zinc/69/70/33/569697033.db2.gz MQQHJBCCQVEVOJ-UHFFFAOYSA-N 0 0 468.600 5.043 50 10 JKCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5ccc(F)cc5F)cc43)CC2)cc1 ZINC000035512250 569698407 /nfs/dbraw/zinc/69/84/07/569698407.db2.gz MUQMZSIJBJNYGX-UHFFFAOYSA-N 0 0 474.511 5.101 50 10 JKCARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2=O)cc1 ZINC000035643788 569705760 /nfs/dbraw/zinc/70/57/60/569705760.db2.gz KJHJVNVSKXAONX-IUXPMGMMSA-N 0 0 485.845 6.185 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1cccc2ccccc21 ZINC000080346732 569707864 /nfs/dbraw/zinc/70/78/64/569707864.db2.gz ZLPYJQCYMBSKFD-ICALIKLASA-N 0 0 465.538 5.508 50 10 JKCARN Cc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(-c2ccccc2)n1-c1ccccc1F ZINC000035829003 569712772 /nfs/dbraw/zinc/71/27/72/569712772.db2.gz LBOMUFNQQYMLNW-UHFFFAOYSA-N 0 0 484.531 5.462 50 10 JKCARN COc1ccccc1-n1c(C)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1-c1ccccc1 ZINC000035829014 569712777 /nfs/dbraw/zinc/71/27/77/569712777.db2.gz FVITZJBFWJIVBE-UHFFFAOYSA-N 0 0 496.567 5.332 50 10 JKCARN O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000035843156 569714203 /nfs/dbraw/zinc/71/42/03/569714203.db2.gz RSPFGXULXYEQBE-ULNSLHSMSA-N 0 0 499.541 6.142 50 10 JKCARN O=C(c1cccs1)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000035843244 569714381 /nfs/dbraw/zinc/71/43/81/569714381.db2.gz NLQRIIFGZITTRC-PVHODMMVSA-N 0 0 487.580 6.064 50 10 JKCARN CC(=O)[C@@H]1[C@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000035844000 569714671 /nfs/dbraw/zinc/71/46/71/569714671.db2.gz BXBSTSZOBINBLD-DSNGMDLFSA-N 0 0 471.915 5.502 50 10 JKCARN CC(=O)[C@@H]1[C@@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000035844001 569714685 /nfs/dbraw/zinc/71/46/85/569714685.db2.gz BXBSTSZOBINBLD-UBFVSLLYSA-N 0 0 471.915 5.502 50 10 JKCARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(F)ccc3N21 ZINC000035851514 569716350 /nfs/dbraw/zinc/71/63/50/569716350.db2.gz ZSSSEMZRTYSCSG-ZNZIZOMTSA-N 0 0 497.541 6.013 50 10 JKCARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(F)ccc3N21 ZINC000035851501 569716389 /nfs/dbraw/zinc/71/63/89/569716389.db2.gz DVWSSKABWQUDNR-SDHSZQHLSA-N 0 0 480.539 5.269 50 10 JKCARN COc1ccccc1NC(=O)c1cc2ccccc2c(C[NH+]2CCN(c3ccccc3OC)CC2)c1[O-] ZINC000095350616 569722562 /nfs/dbraw/zinc/72/25/62/569722562.db2.gz BBTVPRYWEFKHOF-UHFFFAOYSA-N 0 0 497.595 5.137 50 10 JKCARN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 ZINC000095470936 569723278 /nfs/dbraw/zinc/72/32/78/569723278.db2.gz YWWHXXLAMIZTPY-JCMHNJIXSA-N 0 0 480.977 5.168 50 10 JKCARN CN(C)c1ccc([C@@H]2CC(c3cccc(Br)c3)=NN2C(=S)NCc2ccccc2)cc1 ZINC000095945246 569730857 /nfs/dbraw/zinc/73/08/57/569730857.db2.gz FIGAYQFXACSOSL-DEOSSOPVSA-N 0 0 493.474 5.741 50 10 JKCARN CC[C@H](C)N1C(=O)/C(=C\c2ccc(OC(=O)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)cc2)SC1=S ZINC000035974756 569740015 /nfs/dbraw/zinc/74/00/15/569740015.db2.gz YDVDPBCNHMNVHM-WPHSCVLSSA-N 0 0 484.470 6.183 50 10 JKCARN CCCCCCc1cc([C@@H]2C(c3ccccc3)=NN=C(c3ccc(Cl)cc3)N2O)c(O)cc1O ZINC000096562381 569741209 /nfs/dbraw/zinc/74/12/09/569741209.db2.gz JGTFBWACACCXAP-AREMUKBSSA-N 0 0 477.992 6.471 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3c(C)n(Cc4ccccc4Cl)c4ccccc34)C2=N)S1 ZINC000096568931 569741404 /nfs/dbraw/zinc/74/14/04/569741404.db2.gz GBZHMTFBLJFBJE-XGCFFSCVSA-N 0 0 476.005 6.071 50 10 JKCARN CN(C)c1ccc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000096576516 569741509 /nfs/dbraw/zinc/74/15/09/569741509.db2.gz DUKSPIZILOFXOF-PXLXIMEGSA-N 0 0 491.345 5.258 50 10 JKCARN Nc1ccc(Oc2ccc3nc(-c4ccc(C(=O)c5ccccc5)cc4)c(-c4ccccc4)nc3c2)cc1 ZINC000096582011 569741898 /nfs/dbraw/zinc/74/18/98/569741898.db2.gz QAJWWBIJFXYXDY-UHFFFAOYSA-N 0 0 493.566 7.569 50 10 JKCARN CSCCSC1=N/C(=C/c2ccc(N(C)C)cc2)C(=O)N1c1ccc(Br)cc1 ZINC000096593706 569742118 /nfs/dbraw/zinc/74/21/18/569742118.db2.gz XYKULFSEHQIWAE-XMHGGMMESA-N 0 0 476.465 5.355 50 10 JKCARN CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000096602430 569742630 /nfs/dbraw/zinc/74/26/30/569742630.db2.gz CQLMIRNWPQXWPU-BOPFTXTBSA-N 0 0 459.333 5.698 50 10 JKCARN CCN(CC)c1ccc(/C=C2/CCC(C(=O)Nc3ccc(Cl)cc3)=C2N2CCOCC2)cc1 ZINC000096836318 569743315 /nfs/dbraw/zinc/74/33/15/569743315.db2.gz BNBRGUIUJLGPLO-VZCXRCSSSA-N 0 0 466.025 5.588 50 10 JKCARN COC(=O)c1ccc([C@H]2N=C(c3cccc(Br)c3)C[C@@H](c3cc(Cl)ccc3O)N2)cc1 ZINC000096819804 569743380 /nfs/dbraw/zinc/74/33/80/569743380.db2.gz PZEISYVOLJBCON-GMAHTHKFSA-N 0 0 499.792 5.817 50 10 JKCARN COc1ccc(C=C2SC(=O)N(CC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)C2=O)cc1OC ZINC000097673966 569745686 /nfs/dbraw/zinc/74/56/86/569745686.db2.gz ISYBZLAMKXLFRL-ZMOGYAJESA-N 0 0 494.544 5.170 50 10 JKCARN CCOC(=O)c1cc(NC=C2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2C)ccc1Cl ZINC000097944360 569746667 /nfs/dbraw/zinc/74/66/67/569746667.db2.gz IVGVZJCVCZAJNM-ZROIWOOFSA-N 0 0 487.170 6.195 50 10 JKCARN Cc1ccccc1NC1=NC(=O)C(=Cc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)S1 ZINC000097990649 569748696 /nfs/dbraw/zinc/74/86/96/569748696.db2.gz KMELNGXHGSUDMN-BKUYFWCQSA-N 0 0 459.483 5.205 50 10 JKCARN CC(NCCc1c[nH]c2ccccc12)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100095505 569752849 /nfs/dbraw/zinc/75/28/49/569752849.db2.gz CQVABOFURQNMHA-NFECSFHCSA-N 0 0 469.492 5.315 50 10 JKCARN C[C@@H](NC=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)C12CC3CC(CC(C3)C1)C2 ZINC000100095316 569752880 /nfs/dbraw/zinc/75/28/80/569752880.db2.gz BUFHLSHLYFHOIL-WSRSUEGTSA-N 0 0 474.552 5.640 50 10 JKCARN CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)OC3)o1 ZINC000100148175 569753881 /nfs/dbraw/zinc/75/38/81/569753881.db2.gz NSBWLXBTWHGXKN-LICLKQGHSA-N 0 0 453.281 5.730 50 10 JKCARN CCCCN1C(=O)C(=CNc2cc(Cl)c(Cl)cc2Cl)C(=O)N(CCc2ccccc2)C1=O ZINC000100176358 569754827 /nfs/dbraw/zinc/75/48/27/569754827.db2.gz MMERNFKXRFJTIU-PEZBUJJGSA-N 0 0 494.806 5.776 50 10 JKCARN Cc1ccc(SCC2=NN(c3nc4ccccc4s3)C(=O)C2=CNCc2ccco2)cc1 ZINC000100304160 569757162 /nfs/dbraw/zinc/75/71/62/569757162.db2.gz BBJAJWCPAGTPRX-XMHGGMMESA-N 0 0 460.584 5.366 50 10 JKCARN 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O=C1c2ccccc2C(=O)c2cc3c(cc21)N[C@@H]1CC[C@@H]2[C@@H]4CCCC[C@@H]4C(=O)[C@@H]4CC[C@@H]3[C@@H]1[C@@H]42 ZINC000222273484 569883897 /nfs/dbraw/zinc/88/38/97/569883897.db2.gz WVSXJYGUVHEAPF-PBNSUUHGSA-N 0 0 465.593 5.781 50 10 JKCARN O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2)c1ccc([N+](=O)[O-])cc1 ZINC000224925698 569963616 /nfs/dbraw/zinc/96/36/16/569963616.db2.gz UIUUKNPPJKXXOP-DRLORSAXSA-N 0 0 499.479 5.369 50 10 JKCARN COc1ccc(N2CCN3c4ccccc4C[C@@]4(C(=O)N(c5ccc(Cl)cc5)N=C4C)[C@@H]3C2)cc1 ZINC000226813333 570038540 /nfs/dbraw/zinc/03/85/40/570038540.db2.gz YBTIOWHKOXIQEX-XCZPVHLTSA-N 0 0 487.003 5.009 50 10 JKCARN CCCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2 ZINC000226980351 570039406 /nfs/dbraw/zinc/03/94/06/570039406.db2.gz CSMNOQHFKOPPHU-VHFRWLAGSA-N 0 0 487.983 6.953 50 10 JKCARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2O)cc1 ZINC000239402525 570051447 /nfs/dbraw/zinc/05/14/47/570051447.db2.gz 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7.244 50 10 JKCARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2cc(Cl)ccc2O)cc1 ZINC000248252426 570076832 /nfs/dbraw/zinc/07/68/32/570076832.db2.gz QFYPFYUAEGVVAS-OFNKIYASSA-N 0 0 475.759 6.603 50 10 JKCARN CCCN1CCCc2cc(CN(C(=S)Nc3ccccc3OC)[C@@H]3CCCC[C@H]3C)ccc21 ZINC000249962552 570078877 /nfs/dbraw/zinc/07/88/77/570078877.db2.gz JTPKSOGJJZLEKS-PXDATVDWSA-N 0 0 465.707 6.636 50 10 JKCARN CCCN1CCCc2cc(CN(C(=S)Nc3cccc(Cl)c3)[C@@H]3CCCC[C@H]3C)ccc21 ZINC000250050890 570078966 /nfs/dbraw/zinc/07/89/66/570078966.db2.gz WCAYXVXQTLSIOK-CJFMBICVSA-N 0 0 470.126 7.280 50 10 JKCARN Clc1ccc(CN(N=Nc2nonc2-c2ccccc2)c2nonc2-c2ccccc2)cc1 ZINC000252596521 570084509 /nfs/dbraw/zinc/08/45/09/570084509.db2.gz CJRTUUOIMWYDJZ-UHFFFAOYSA-N 0 0 457.881 6.146 50 10 JKCARN Cc1nc(N)sc1N=Nc1c(Br)cc(Br)cc1Br ZINC000252633084 570089485 /nfs/dbraw/zinc/08/94/85/570089485.db2.gz VYTPYYLQCUGQHF-UHFFFAOYSA-N 0 0 454.973 5.737 50 10 JKCARN COc1cccc(C(=O)Oc2ccc(N=Nc3ccc(OC(=O)c4cccc(OC)c4)cc3)cc2)c1 ZINC000254568792 570105918 /nfs/dbraw/zinc/10/59/18/570105918.db2.gz JKXCDCSOARAOME-UHFFFAOYSA-N 0 0 482.492 6.558 50 10 JKCARN COc1ccc2c(c1)S[C@@H](c1ccccc1OC)CCN2Cc1cc2c(c(OC)c1)OCO2 ZINC000299757710 570174331 /nfs/dbraw/zinc/17/43/31/570174331.db2.gz MNPRPQCJUIPTSU-XMMPIXPASA-N 0 0 465.571 5.685 50 10 JKCARN COc1ccc2c(c1)S[C@@H](c1ccc3c(c1)OCO3)CCN2Cc1c(O)cccc1OC ZINC000299792649 570177167 /nfs/dbraw/zinc/17/71/67/570177167.db2.gz FIGQRPKQZMTHIB-XMMPIXPASA-N 0 0 451.544 5.382 50 10 JKCARN CCCN1C(=O)c2ccccc2[C@@H]1c1c2ccccc2n(C)c1[C@@H]1c2ccccc2C(=O)N1CCC ZINC000334163090 570185016 /nfs/dbraw/zinc/18/50/16/570185016.db2.gz LJFMFQXCRHDGMO-IZLXSDGUSA-N 0 0 477.608 6.089 50 10 JKCARN CCCN1C(=O)c2ccccc2[C@H]1c1c2ccccc2n(C)c1[C@@H]1c2ccccc2C(=O)N1CCC ZINC000334163091 570185146 /nfs/dbraw/zinc/18/51/46/570185146.db2.gz LJFMFQXCRHDGMO-NSOVKSMOSA-N 0 0 477.608 6.089 50 10 JKCARN CCCN1C(=O)c2ccccc2[C@@H]1c1c2ccccc2n(C)c1[C@H]1c2ccccc2C(=O)N1CCC ZINC000334163092 570185149 /nfs/dbraw/zinc/18/51/49/570185149.db2.gz LJFMFQXCRHDGMO-VSGBNLITSA-N 0 0 477.608 6.089 50 10 JKCARN COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3[C@H]3C=CC[C@@H]32)cc1 ZINC000000653929 193878510 /nfs/dbraw/zinc/87/85/10/193878510.db2.gz BUDOMHCPDYLHMO-WCYRKSIYSA-N 0 0 460.599 5.939 50 10 JKCARN COc1ccc([C@H](CCN(Cc2ccc(N(C)C)cc2)C(C)=O)[C@@H]2CCOC(C)(C)C2)cc1 ZINC000000892500 193953014 /nfs/dbraw/zinc/95/30/14/193953014.db2.gz XDQPEGIICKELSP-SQHAQQRYSA-N 0 0 452.639 5.489 50 10 biogenic JKCARN COc1ccc(OC)c(NC(=O)c2c(NCc3ccc(OC)c(OC)c3)sc3c2CC[C@@H](C)C3)c1 ZINC000000920915 193971750 /nfs/dbraw/zinc/97/17/50/193971750.db2.gz GJQSJZUMUZGGAC-MRXNPFEDSA-N 0 0 496.629 5.772 50 10 JKCARN Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1ccccc1F ZINC000001008108 194002318 /nfs/dbraw/zinc/00/23/18/194002318.db2.gz GOELOWSHSIJDAF-XKZIYDEJSA-N 0 0 463.534 5.217 50 10 JKCARN O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)N1c2ccccc2Sc2ccccc21 ZINC000001011256 194002870 /nfs/dbraw/zinc/00/28/70/194002870.db2.gz DFUFXPZYHDNGOF-JWGURIENSA-N 0 0 474.632 6.107 50 10 JKCARN CC(=O)Nc1ccc(-n2c(C)cc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)c2C)cc1 ZINC000001011073 194002980 /nfs/dbraw/zinc/00/29/80/194002980.db2.gz LMFLHFGNGXEFBU-QRVIBDJDSA-N 0 0 479.989 5.942 50 10 JKCARN C[C@@H]1CN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)S2)C[C@@H](C)O1 ZINC000001019934 194004435 /nfs/dbraw/zinc/00/44/35/194004435.db2.gz SMFDACZXJAVNJF-WNGFQLFOSA-N 0 0 484.581 5.365 50 10 JKCARN O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC(=S)N1Cc1ccccc1 ZINC000001103753 194024838 /nfs/dbraw/zinc/02/48/38/194024838.db2.gz UTMRWCVCSJXUAY-STZFKDTASA-N 0 0 459.621 6.002 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCc1ccc(C)cc1 ZINC000001117681 194030914 /nfs/dbraw/zinc/03/09/14/194030914.db2.gz LFJKNSUNGOFYPF-FVHJOOJJSA-N 0 0 469.628 5.353 50 10 JKCARN O=C(Oc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1Cl)c1ccco1 ZINC000001122474 194034528 /nfs/dbraw/zinc/03/45/28/194034528.db2.gz PACWRDZRLGLFTG-UNOMPAQXSA-N 0 0 455.944 5.554 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc2ccccc21 ZINC000001145260 194047228 /nfs/dbraw/zinc/04/72/28/194047228.db2.gz ZCNLGTGVGAZLRH-HMAPJEAMSA-N 0 0 476.579 5.189 50 10 JKCARN COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(Br)c1OCc1ccccn1 ZINC000001130035 194038597 /nfs/dbraw/zinc/03/85/97/194038597.db2.gz ZSMIBZYJQZMCQB-UDWIEESQSA-N 0 0 478.346 5.238 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OCC(=O)OC ZINC000001134850 194041269 /nfs/dbraw/zinc/04/12/69/194041269.db2.gz ABHJVTAMBQVENY-VCHYOVAHSA-N 0 0 497.516 5.062 50 10 JKCARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OC ZINC000001166133 194057687 /nfs/dbraw/zinc/05/76/87/194057687.db2.gz BZCKXIFLSNEUDB-ODLFYWEKSA-N 0 0 494.997 5.116 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cc(Cl)cc(Cl)c1 ZINC000001166465 194057938 /nfs/dbraw/zinc/05/79/38/194057938.db2.gz DHCGUOYPBUGWBF-WSVATBPTSA-N 0 0 495.409 5.342 50 10 JKCARN CCc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3ccc(C(C)=O)cc3)C2=O)cc1 ZINC000001168503 194058904 /nfs/dbraw/zinc/05/89/04/194058904.db2.gz PQRZAUGEMRTWMM-QNGOZBTKSA-N 0 0 452.601 5.072 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc(Br)c1OC ZINC000001157796 194053546 /nfs/dbraw/zinc/05/35/46/194053546.db2.gz ICYCSJQXIFXKED-AQTBWJFISA-N 0 0 478.433 5.300 50 10 JKCARN CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)SC1=S ZINC000001159332 194054018 /nfs/dbraw/zinc/05/40/18/194054018.db2.gz AYQZZTLYWBTLFC-YVLHZVERSA-N 0 0 464.952 5.057 50 10 JKCARN CCOC(=O)c1ccc(N2C(=O)/C(=C\c3cccc(Cl)c3Cl)C(C(=O)OC)=C2C)cc1 ZINC000001163658 194056398 /nfs/dbraw/zinc/05/63/98/194056398.db2.gz QLMDMAVCPQDCOT-ATVHPVEESA-N 0 0 460.313 5.047 50 10 JKCARN CCOc1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000001179881 194062760 /nfs/dbraw/zinc/06/27/60/194062760.db2.gz UFYMPXHDNVLUFE-RGEXLXHISA-N 0 0 461.008 5.359 50 10 JKCARN Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccc3Br)C2=O)cc1 ZINC000001180959 194063159 /nfs/dbraw/zinc/06/31/59/194063159.db2.gz KAKHUMJCHJEWMK-QGOAFFKASA-N 0 0 475.433 5.378 50 10 JKCARN O=C(CCCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1ccc(Cl)cc1 ZINC000001183114 194063753 /nfs/dbraw/zinc/06/37/53/194063753.db2.gz RLVDBESAMYLFQQ-SFQUDFHCSA-N 0 0 451.400 5.614 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)N(Cc1ccccc1)c1ccccc1 ZINC000001184415 194063792 /nfs/dbraw/zinc/06/37/92/194063792.db2.gz YQLDUKGSFDDZFT-XLNRJJMWSA-N 0 0 478.664 5.963 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)SC2=S)cc1 ZINC000001193298 194066212 /nfs/dbraw/zinc/06/62/12/194066212.db2.gz JHMGZWXBXDVLHP-ODLFYWEKSA-N 0 0 472.931 5.923 50 10 JKCARN Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H](c3ccccc3)C23C(=O)c2ccccc2C3=O)cc1 ZINC000001228910 194076546 /nfs/dbraw/zinc/07/65/46/194076546.db2.gz BASIJZFSHJMCTA-HVNZXBJASA-N 0 0 498.534 5.734 50 10 JKCARN Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H](c3ccccc3)C23C(=O)c2ccccc2C3=O)cc1 ZINC000001228909 194076622 /nfs/dbraw/zinc/07/66/22/194076622.db2.gz BASIJZFSHJMCTA-MXBOTTGLSA-N 0 0 498.534 5.734 50 10 JKCARN O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)c1ccc(O)c(O)c1 ZINC000001260822 194080679 /nfs/dbraw/zinc/08/06/79/194080679.db2.gz XTRIQIQZBSRGRG-UHFFFAOYSA-N 0 0 472.353 5.627 50 10 JKCARN COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)o1 ZINC000001411700 194116674 /nfs/dbraw/zinc/11/66/74/194116674.db2.gz CFRWCIICFNIITA-XDHOZWIPSA-N 0 0 470.959 5.155 50 10 JKCARN COc1ccc(C(=O)NN2C(=O)/C(=C\c3ccccc3OCc3cccc(C)c3)SC2=S)cc1 ZINC000001417318 194117420 /nfs/dbraw/zinc/11/74/20/194117420.db2.gz VDPHNCXZXPPNGN-HZHRSRAPSA-N 0 0 490.606 5.129 50 10 JKCARN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 ZINC000001421587 194117873 /nfs/dbraw/zinc/11/78/73/194117873.db2.gz YJOPZLWVRWNPTM-HZHRSRAPSA-N 0 0 480.977 5.168 50 10 JKCARN CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(Cl)cc1)[NH+]1CCN(C)CC1)c([O-])c1ccccc21 ZINC000001448591 194123091 /nfs/dbraw/zinc/12/30/91/194123091.db2.gz BYQPNCYULPUMDD-RUZDIDTESA-N 0 0 493.003 5.767 50 10 JKCARN CC(/C=C1/SC(=S)N(CCC(=O)Nc2cccc(C(F)(F)F)c2)C1=O)=C/c1ccccc1 ZINC000001452142 194123276 /nfs/dbraw/zinc/12/32/76/194123276.db2.gz VNUAGAHCFWAGSK-WAZQMIMHSA-N 0 0 476.545 5.882 50 10 JKCARN Cc1ccc(C(=O)NN2C(=O)/C(=C/c3ccc(OC(=O)c4ccc(C)cc4)cc3)SC2=S)cc1 ZINC000001450920 194123282 /nfs/dbraw/zinc/12/32/82/194123282.db2.gz RWQSPMPGVDOZKT-JCMHNJIXSA-N 0 0 488.590 5.069 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)cc(OC)c1OC ZINC000001452321 194123298 /nfs/dbraw/zinc/12/32/98/194123298.db2.gz YFKHQBMCRHHVNC-SOFYXZRVSA-N 0 0 456.372 5.425 50 10 JKCARN O=C(NN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S)c1ccc(OCc2ccccc2)cc1 ZINC000001452283 194123409 /nfs/dbraw/zinc/12/34/09/194123409.db2.gz KNUYKPYDYSPANX-UCQKPKSFSA-N 0 0 485.590 5.293 50 10 JKCARN C[N@H+](Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc21 ZINC000001771004 194136764 /nfs/dbraw/zinc/13/67/64/194136764.db2.gz LCJUGQCGLJGJOO-UHFFFAOYSA-N 0 0 473.878 6.470 50 10 JKCARN CCCC[N@H+](CC)Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc21 ZINC000001770989 194136780 /nfs/dbraw/zinc/13/67/80/194136780.db2.gz DBUOAILDUAYNGJ-UHFFFAOYSA-N 0 0 453.888 6.460 50 10 JKCARN C[N@H+](Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc21 ZINC000001771738 194137068 /nfs/dbraw/zinc/13/70/68/194137068.db2.gz JAPMNYQSYRDIPC-UHFFFAOYSA-N 0 0 463.533 6.590 50 10 biogenic JKCARN COc1ccccc1-c1c(=O)c2ccc([O-])c(C[N@H+](C)Cc3ccccc3)c2oc1C(F)(F)F ZINC000001782087 194139241 /nfs/dbraw/zinc/13/92/41/194139241.db2.gz SJYNQLGOZIOHSG-UHFFFAOYSA-N 0 0 469.459 5.825 50 10 biogenic JKCARN COc1ccc(C2=C(C=C3SC(=S)NC3=O)[C@H](c3ccccc3)c3ccccc3O2)cc1OC ZINC000001745907 194133284 /nfs/dbraw/zinc/13/32/84/194133284.db2.gz SQRVYQAWBZXHPY-GBQPJDALSA-N 0 0 487.602 6.083 50 10 JKCARN Cc1cc(C(=O)CSc2nc(C)nc3sc4c(c32)CCCC4)c(C)n1-c1ccc(C)cc1 ZINC000001746366 194133567 /nfs/dbraw/zinc/13/35/67/194133567.db2.gz NYIXCZYDLZFDEU-UHFFFAOYSA-N 0 0 461.656 6.569 50 10 JKCARN CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N[C@H](c2ccccc2)c2c(O)ccc3ccccc32)cc1 ZINC000001746846 194133579 /nfs/dbraw/zinc/13/35/79/194133579.db2.gz OXYIMXDCEYCTJD-WJOKGBTCSA-N 0 0 495.663 7.544 50 10 JKCARN CC1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccc(Cl)cc4Cl)c(C(F)(F)F)oc32)CC1 ZINC000001747685 194133731 /nfs/dbraw/zinc/13/37/31/194133731.db2.gz RUQSTZJRIFLUOQ-UHFFFAOYSA-N 0 0 486.317 6.723 50 10 JKCARN C[C@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc21 ZINC000001747748 194133737 /nfs/dbraw/zinc/13/37/37/194133737.db2.gz ALGQGMJUWTZGSX-ZDUSSCGKSA-N 0 0 451.872 6.212 50 10 biogenic JKCARN CC(C)C[NH+](Cc1c([O-])ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc21)CC(C)C ZINC000001747705 194133819 /nfs/dbraw/zinc/13/38/19/194133819.db2.gz HFBRBJQGJHEYBT-UHFFFAOYSA-N 0 0 481.942 6.952 50 10 biogenic JKCARN O=c1c2ccc([O-])c(C[NH+]3CCCCCC3)c2oc(C(F)(F)F)c1-c1ccc(Cl)cc1 ZINC000001747682 194133907 /nfs/dbraw/zinc/13/39/07/194133907.db2.gz TUCBYRCYOYLPIO-UHFFFAOYSA-N 0 0 451.872 6.214 50 10 biogenic JKCARN O=c1c2ccc([O-])c(C[NH+]3CCCCCC3)c2oc(C(F)(F)F)c1-c1cccc(Cl)c1 ZINC000001747731 194133915 /nfs/dbraw/zinc/13/39/15/194133915.db2.gz JVMBPWFYVSUKDT-UHFFFAOYSA-N 0 0 451.872 6.214 50 10 JKCARN O=C1N=C(N2CCN(c3cccc4ccccc43)CC2)SC1=Cc1c[nH]nc1-c1ccccc1 ZINC000001765604 194135302 /nfs/dbraw/zinc/13/53/02/194135302.db2.gz SCRBQJPKTQTORI-ULJHMMPZSA-N 0 0 465.582 5.022 50 10 JKCARN COc1ccc(-c2c(=O)c3ccc([O-])c(C[N@H+](C)C4CCCCC4)c3oc2C(F)(F)F)cc1OC ZINC000001768216 194135596 /nfs/dbraw/zinc/13/55/96/194135596.db2.gz NHHHSAORTSNPCD-UHFFFAOYSA-N 0 0 491.506 5.966 50 10 biogenic JKCARN O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccc(Cl)c(Cl)c1 ZINC000001848698 194149976 /nfs/dbraw/zinc/14/99/76/194149976.db2.gz ALUSCDFFJQABRJ-DURWOYGOSA-N 0 0 477.438 6.170 50 10 JKCARN O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cc(Cl)ccc1O ZINC000001792459 194141360 /nfs/dbraw/zinc/14/13/60/194141360.db2.gz QZEQFTGISIOVNC-SXGWCWSVSA-N 0 0 497.823 5.038 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N([C@@H](C)CC)C2=O)ccc1OCc1ccccc1Cl ZINC000001795112 194141677 /nfs/dbraw/zinc/14/16/77/194141677.db2.gz MKQOAJWCATZKQU-MNAFEPAFSA-N 0 0 462.036 6.317 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(CC(C)C)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000001795123 194141699 /nfs/dbraw/zinc/14/16/99/194141699.db2.gz RCRDKFOMDXFYBT-MTJSOVHGSA-N 0 0 462.036 6.175 50 10 JKCARN Cc1ccc(Sc2cc(NS(=O)(=O)c3ccc4ccccc4c3)c3ccccc3c2O)cc1 ZINC000001795809 194141822 /nfs/dbraw/zinc/14/18/22/194141822.db2.gz GBTZAOQZCRLXGL-UHFFFAOYSA-N 0 0 471.603 6.959 50 10 JKCARN Cc1ccc(Sc2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3c2O)cc1 ZINC000001795807 194141968 /nfs/dbraw/zinc/14/19/68/194141968.db2.gz CRMYRVDJPYKTKF-UHFFFAOYSA-N 0 0 477.651 7.103 50 10 JKCARN CC[C@@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)SC1=S ZINC000001814406 194145240 /nfs/dbraw/zinc/14/52/40/194145240.db2.gz JSZMOZWXCYPEEH-LRSOKBAUSA-N 0 0 479.627 5.556 50 10 JKCARN CCCCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3cccc(C)c3)C2=O)SC1=S ZINC000001823302 194146701 /nfs/dbraw/zinc/14/67/01/194146701.db2.gz KXJKTVPXLRNBTE-FCQUAONHSA-N 0 0 493.654 5.132 50 10 JKCARN COC(=O)C1=C(c2ccccc2)S/C(=C2\c3cc(C)ccc3N(C(C)=O)C(C)(C)C2=S)S1 ZINC000001829371 194147674 /nfs/dbraw/zinc/14/76/74/194147674.db2.gz RDYKQKGDIBFMDZ-CLCOLTQESA-N 0 0 481.664 6.200 50 10 JKCARN CC[C@@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)SC1=S ZINC000001837507 194148943 /nfs/dbraw/zinc/14/89/43/194148943.db2.gz HQEAZVPSPVPUFW-PJMHOZITSA-N 0 0 484.046 6.201 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C/c3cccc(Oc4nc(Cl)ncc4F)c3)SC2=S)cc1C ZINC000001890288 194152777 /nfs/dbraw/zinc/15/27/77/194152777.db2.gz VUVDWYLTXXYGGX-ZDLGFXPLSA-N 0 0 471.966 6.084 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000001890346 194152843 /nfs/dbraw/zinc/15/28/43/194152843.db2.gz NOFCUHLNAAADBA-HYARGMPZSA-N 0 0 457.592 5.947 50 10 JKCARN CCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC ZINC000001910331 194155002 /nfs/dbraw/zinc/15/50/02/194155002.db2.gz ASFFKXIPDSZJAV-ZHZULCJRSA-N 0 0 457.573 5.067 50 10 JKCARN COC(=O)c1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)SC2=S)cc1 ZINC000001910361 194155029 /nfs/dbraw/zinc/15/50/29/194155029.db2.gz BBIOXHYMWRGVFV-IWIPYMOSSA-N 0 0 484.602 5.882 50 10 JKCARN COC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4Cl)cc3)SC2=S)cc1 ZINC000001912428 194155359 /nfs/dbraw/zinc/15/53/59/194155359.db2.gz GBBGPWYNFCTENO-HMAPJEAMSA-N 0 0 496.009 6.111 50 10 JKCARN CCOc1ccccc1[C@@H]1[C@@H](C(C)=O)N2c3cc(C)ccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O ZINC000002453462 194161221 /nfs/dbraw/zinc/16/12/21/194161221.db2.gz YWVAKEKOPYBZNG-UPRLRBBYSA-N 0 0 477.560 5.416 50 10 JKCARN CCOc1ccc(NC(=O)c2c(NCc3cc(OC)c(OC)cc3OC)sc3c2CCCC3)cc1 ZINC000002909475 194168560 /nfs/dbraw/zinc/16/85/60/194168560.db2.gz KOUZDOUNLLOIKC-UHFFFAOYSA-N 0 0 496.629 5.916 50 10 JKCARN COc1ccccc1NC(=O)c1c(NCc2ccc(OC)c(OC)c2OC)sc2c1CCCC2 ZINC000002909453 194168683 /nfs/dbraw/zinc/16/86/83/194168683.db2.gz ITQSBAOALCHXHR-UHFFFAOYSA-N 0 0 482.602 5.526 50 10 JKCARN CCOc1ccc(NC(=O)c2c(NCc3ccc(OC)c(OC)c3OC)sc3c2CCCC3)cc1 ZINC000002909479 194168686 /nfs/dbraw/zinc/16/86/86/194168686.db2.gz PAECTZJXBBWVTE-UHFFFAOYSA-N 0 0 496.629 5.916 50 10 JKCARN CCOC(=O)c1ccc(NC(=O)c2c(NCc3ccc(OC)c(OC)c3)sc3c2CCCC3)cc1 ZINC000002909488 194168870 /nfs/dbraw/zinc/16/88/70/194168870.db2.gz SXGQUUSDSQRMNB-UHFFFAOYSA-N 0 0 494.613 5.685 50 10 JKCARN COc1ccc(NC(=O)c2c(NCc3ccc(OC)c(OC)c3)sc3c2CCCCC3)cc1 ZINC000002909656 194168905 /nfs/dbraw/zinc/16/89/05/194168905.db2.gz JBMIPSXLOJIPKV-UHFFFAOYSA-N 0 0 466.603 5.907 50 10 JKCARN COC(=O)c1ccc(NC(=O)c2c(NCc3cccc(OC)c3OC)sc3c2CC[C@H](C)C3)cc1 ZINC000002909600 194168961 /nfs/dbraw/zinc/16/89/61/194168961.db2.gz XTYFLOYXPPWNGJ-INIZCTEOSA-N 0 0 494.613 5.541 50 10 JKCARN CCOC(=O)N1CCc2c(sc(NCc3sccc3C)c2C(=O)Nc2ccccc2OCC)C1 ZINC000002909707 194168975 /nfs/dbraw/zinc/16/89/75/194168975.db2.gz WHNZWKXEAPWXSG-UHFFFAOYSA-N 0 0 499.658 5.896 50 10 JKCARN COc1ccccc1NC(=O)c1c(NCc2cccc(OC)c2OC)sc2c1CC[C@@H](C)C2 ZINC000002909534 194169002 /nfs/dbraw/zinc/16/90/02/194169002.db2.gz KLKZBEAUWUALTP-MRXNPFEDSA-N 0 0 466.603 5.763 50 10 JKCARN Cc1ccc(C)c(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc43)c(O)c3ccccc23)c1 ZINC000002954543 194178944 /nfs/dbraw/zinc/17/89/44/194178944.db2.gz QPWDMJHZGHVYAU-UHFFFAOYSA-N 0 0 469.562 6.489 50 10 JKCARN O=S(=O)(Nc1cc(-c2c(O)ccc3ccccc32)c(O)c2ccccc12)c1ccc(F)cc1 ZINC000002954928 194179026 /nfs/dbraw/zinc/17/90/26/194179026.db2.gz QMHOADREOBOGDA-UHFFFAOYSA-N 0 0 459.498 6.011 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OCCOc1ccc(C(C)(C)C)cc1 ZINC000002958399 194180732 /nfs/dbraw/zinc/18/07/32/194180732.db2.gz OATXOCLGVIORHD-XSFVSMFZSA-N 0 0 492.062 5.935 50 10 JKCARN COCCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)SC1=S ZINC000002960257 194181257 /nfs/dbraw/zinc/18/12/57/194181257.db2.gz ARLVJMCCAVZORP-WQRHYEAKSA-N 0 0 482.396 5.015 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000002961176 194181710 /nfs/dbraw/zinc/18/17/10/194181710.db2.gz PDANYWBDRHKKII-CJLVFECKSA-N 0 0 471.644 5.672 50 10 JKCARN O=C1/C(=C/c2cc(Cl)ccc2OCc2ccc(F)cc2)SC(=S)N1Cc1ccccc1 ZINC000002961872 194181952 /nfs/dbraw/zinc/18/19/52/194181952.db2.gz CUZFFVSYTKUDGT-XKZIYDEJSA-N 0 0 469.990 6.460 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3ccc(OCC)cc3)c2)c1C ZINC000002928799 194172923 /nfs/dbraw/zinc/17/29/23/194172923.db2.gz VBUIBSKMVDCTJJ-UHFFFAOYSA-N 0 0 468.553 6.280 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cccc(C(C)=O)c3)c2)c1C ZINC000002929073 194172995 /nfs/dbraw/zinc/17/29/95/194172995.db2.gz YENOFMGLMYURMK-UHFFFAOYSA-N 0 0 466.537 6.084 50 10 aggregator JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)c1C ZINC000002929031 194172998 /nfs/dbraw/zinc/17/29/98/194172998.db2.gz QJWKPHMWTIAXLR-FQEVSTJZSA-N 0 0 452.554 6.120 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)NCCc3ccccc3)c2)c1C ZINC000002929044 194173005 /nfs/dbraw/zinc/17/30/05/194173005.db2.gz VOEUJODHDJHFDV-UHFFFAOYSA-N 0 0 452.554 5.602 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3ccc(CC)cc3)c2)c1C ZINC000002928788 194173057 /nfs/dbraw/zinc/17/30/57/194173057.db2.gz LEGMDHHVWKTILH-UHFFFAOYSA-N 0 0 452.554 6.444 50 10 JKCARN COc1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4Cl)cc3)SC2=S)cc1 ZINC000002929801 194173436 /nfs/dbraw/zinc/17/34/36/194173436.db2.gz CBLOKYVQUBPFIN-UCQKPKSFSA-N 0 0 482.026 6.329 50 10 JKCARN O=C1/C(=C/c2ccc(OCc3ccc(F)cc3)c(Cl)c2)SC(=S)N1Cc1ccc(F)cc1 ZINC000002938473 194174174 /nfs/dbraw/zinc/17/41/74/194174174.db2.gz JHGKGPNAIOLZOC-UUYOSTAYSA-N 0 0 487.980 6.599 50 10 JKCARN COc1ccc(CN2C(=O)/C(=C/c3ccccc3OCc3cccc(F)c3)SC2=S)cc1 ZINC000002938243 194174221 /nfs/dbraw/zinc/17/42/21/194174221.db2.gz MJUVVUMKQLECNF-UCQKPKSFSA-N 0 0 465.571 5.815 50 10 JKCARN COc1cccc(OCCOc2ccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)cc2)c1 ZINC000002962396 194182707 /nfs/dbraw/zinc/18/27/07/194182707.db2.gz RYTPQXWBLJVWLM-XQNSMLJCSA-N 0 0 463.580 5.559 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000002964200 194183441 /nfs/dbraw/zinc/18/34/41/194183441.db2.gz ZJXZGJOQINCWFB-LICLKQGHSA-N 0 0 498.851 5.911 50 10 JKCARN COc1cccc(OCCOc2cccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)c2)c1 ZINC000002966169 194184554 /nfs/dbraw/zinc/18/45/54/194184554.db2.gz IDXGXSNRVMMLHW-XQNSMLJCSA-N 0 0 463.580 5.559 50 10 JKCARN CN(/C=C/c1sc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-])c1ccccc1 ZINC000002972340 194189385 /nfs/dbraw/zinc/18/93/85/194189385.db2.gz NWXNBNOGBJHLME-UHFFFAOYSA-O 0 0 465.620 5.241 50 10 JKCARN Cc1ccc(-c2ccc(/C=C3/SC(=S)N(c4cccc([N+](=O)[O-])c4)C3=O)o2)cc1Cl ZINC000002989582 194196197 /nfs/dbraw/zinc/19/61/97/194196197.db2.gz CQRABXQATYUHGM-YBFXNURJSA-N 0 0 456.932 6.222 50 10 JKCARN COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(Cl)c(Cl)c4)c3C)SC2=S)cc1 ZINC000002993248 194197288 /nfs/dbraw/zinc/19/72/88/194197288.db2.gz ILFYFDIZKNOFRA-SRZZPIQSSA-N 0 0 489.449 6.815 50 10 JKCARN COc1ccccc1OCCOc1ccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc1 ZINC000002994226 194197574 /nfs/dbraw/zinc/19/75/74/194197574.db2.gz OJJNWMMFXMUPAI-QJOMJCCJSA-N 0 0 463.580 5.559 50 10 JKCARN Cc1ccc(OCCOc2ccc(/C=C3/SC(=S)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2)cc1 ZINC000002997986 194198346 /nfs/dbraw/zinc/19/83/46/194198346.db2.gz OIJAKBJHWDVIGK-HZHRSRAPSA-N 0 0 492.578 5.767 50 10 JKCARN Cc1cccc(OCCOc2ccccc2/C=C2\SC(=S)N(c3ccccc3F)C2=O)c1 ZINC000003000444 194198823 /nfs/dbraw/zinc/19/88/23/194198823.db2.gz JRHMSNLSECBGOY-KQWNVCNZSA-N 0 0 465.571 5.998 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)ccc1OCc1ccccc1F ZINC000003001132 194199063 /nfs/dbraw/zinc/19/90/63/194199063.db2.gz BAQHTLWUHMLQCW-UCQKPKSFSA-N 0 0 465.571 6.128 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)cc3)SC2=S)cc1 ZINC000003002146 194199282 /nfs/dbraw/zinc/19/92/82/194199282.db2.gz TWCGWSPJSGEUCA-QNGOZBTKSA-N 0 0 467.593 5.169 50 10 JKCARN Cc1ccccc1N1C(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)SC1=S ZINC000003002206 194199297 /nfs/dbraw/zinc/19/92/97/194199297.db2.gz XXWDRGYBUYHKFO-ODLFYWEKSA-N 0 0 456.932 6.222 50 10 JKCARN Cc1ccccc1N1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCOc2ccccc2)SC1=S ZINC000003002136 194199311 /nfs/dbraw/zinc/19/93/11/194199311.db2.gz NSLAICCVPHPHTP-KQWNVCNZSA-N 0 0 492.578 5.767 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)ccc1OS(=O)(=O)c1ccccc1 ZINC000003003141 194199687 /nfs/dbraw/zinc/19/96/87/194199687.db2.gz VHYTYFHPIORSME-JCMHNJIXSA-N 0 0 497.619 5.177 50 10 JKCARN CC(C)(C)c1cc(/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)cc(C(C)(C)C)c1O ZINC000003003532 194199811 /nfs/dbraw/zinc/19/98/11/194199811.db2.gz DRUKIMSLTGQWEJ-CIAFOILYSA-N 0 0 483.655 6.117 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)ccc1OS(=O)(=O)c1ccccc1 ZINC000003003220 194199936 /nfs/dbraw/zinc/19/99/36/194199936.db2.gz KMHUERQCIOBDKI-JCMHNJIXSA-N 0 0 497.619 5.177 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)ccc1OCc1ccccc1 ZINC000003003468 194199947 /nfs/dbraw/zinc/19/99/47/194199947.db2.gz NMXIPXCEIHSRRW-LFVJCYFKSA-N 0 0 461.608 6.379 50 10 JKCARN 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CCOc1cccc([C@H]2CC(c3cccc(Br)c3)=N[C@H](c3ccccc3Cl)N2)c1O ZINC000020763743 195219509 /nfs/dbraw/zinc/21/95/09/195219509.db2.gz PNFRYVQXAHWKSA-QPPBQGQZSA-N 0 0 485.809 6.429 50 10 JKCARN CCc1ccc(C2=N[C@H](c3ccc(F)cc3)N[C@H](c3cc(Br)ccc3O)C2)cc1 ZINC000020763455 195219631 /nfs/dbraw/zinc/21/96/31/195219631.db2.gz MWZOWGXJKZQZBE-UPVQGACJSA-N 0 0 453.355 6.079 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=N[C@@H](c3ccc(Br)cc3)N2)c1O ZINC000020763650 195219652 /nfs/dbraw/zinc/21/96/52/195219652.db2.gz TZUCQQYRUFKPEB-WIOPSUGQSA-N 0 0 481.390 5.785 50 10 JKCARN COc1cccc(C2=N[C@H](c3ccc(Cl)cc3)N[C@@H](c3cc(Br)ccc3O)C2)c1 ZINC000020763636 195219663 /nfs/dbraw/zinc/21/96/63/195219663.db2.gz GXSDOHOMIVWSSM-GGAORHGYSA-N 0 0 471.782 6.039 50 10 JKCARN CCOc1cccc([C@H]2CC(c3cccc(OC)c3)=N[C@H](c3ccc(Br)cc3)N2)c1O ZINC000020763664 195219688 /nfs/dbraw/zinc/21/96/88/195219688.db2.gz TZUCQQYRUFKPEB-RDGATRHJSA-N 0 0 481.390 5.785 50 10 JKCARN COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3Cl)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000020763884 195219875 /nfs/dbraw/zinc/21/98/75/195219875.db2.gz CVGPMJDPWLDNLW-JTHBVZDNSA-N 0 0 461.776 6.584 50 10 JKCARN COC(=O)c1ccc([C@@H]2N=C(c3ccc(Cl)cc3)C[C@H](c3cccc(OC)c3O)N2)cc1 ZINC000020763845 195219888 /nfs/dbraw/zinc/21/98/88/195219888.db2.gz URZWBCUASWWWQR-ZJSXRUAMSA-N 0 0 450.922 5.063 50 10 JKCARN COc1ccc(C2=N[C@H](c3ccc(Cl)cc3Cl)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000020763889 195219928 /nfs/dbraw/zinc/21/99/28/195219928.db2.gz CVGPMJDPWLDNLW-GMAHTHKFSA-N 0 0 461.776 6.584 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=N[C@@H](c3ccc(C(=O)OC)cc3)N2)c1O ZINC000020764139 195219934 /nfs/dbraw/zinc/21/99/34/195219934.db2.gz ZWLHZMRPIXXSCN-WIOPSUGQSA-N 0 0 464.949 5.453 50 10 JKCARN COc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=N[C@@H](c3ccc(Cl)cc3Cl)N2)c1O ZINC000020764024 195219966 /nfs/dbraw/zinc/21/99/66/195219966.db2.gz HJYSKZRVGNVYNV-NZQKXSOJSA-N 0 0 461.776 6.584 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(Cl)cc3)=N[C@@H](c3ccc(C(F)(F)F)cc3)N2)c1O ZINC000020764236 195219998 /nfs/dbraw/zinc/21/99/98/195219998.db2.gz PUZBIXSJNMTNFE-ZJSXRUAMSA-N 0 0 474.910 6.686 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(OC)cc3)=N[C@H](c3ccc(Cl)cc3Cl)N2)c1O ZINC000020764256 195220014 /nfs/dbraw/zinc/22/00/14/195220014.db2.gz YECKCJQLGGPVFL-DHLKQENFSA-N 0 0 471.384 6.329 50 10 JKCARN Oc1ccc(Cl)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2ccc(Cl)cc2Cl)N1 ZINC000020763868 195220019 /nfs/dbraw/zinc/22/00/19/195220019.db2.gz WSYYHTQXCLPPFS-CVDCTZTESA-N 0 0 475.759 6.304 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(Cl)cc3)=N[C@H](c3ccc(C(=O)OC)cc3)N2)c1O ZINC000020764151 195220025 /nfs/dbraw/zinc/22/00/25/195220025.db2.gz ZWLHZMRPIXXSCN-RDGATRHJSA-N 0 0 464.949 5.453 50 10 JKCARN COC(=O)c1ccc([C@@H]2N=C(c3ccc(Cl)cc3)C[C@@H](c3cccc(OC)c3O)N2)cc1 ZINC000020763853 195220038 /nfs/dbraw/zinc/22/00/38/195220038.db2.gz URZWBCUASWWWQR-XUZZJYLKSA-N 0 0 450.922 5.063 50 10 JKCARN CCc1ccc(C2=N[C@@H](c3ccccc3F)N[C@@H](c3cc(Br)ccc3O)C2)cc1 ZINC000020764515 195220126 /nfs/dbraw/zinc/22/01/26/195220126.db2.gz UMCBVNAZEATCGJ-ISKFKSNPSA-N 0 0 453.355 6.079 50 10 JKCARN CCc1ccc(C2=N[C@H](c3ccccc3F)N[C@H](c3cc(Br)ccc3O)C2)cc1 ZINC000020764526 195220307 /nfs/dbraw/zinc/22/03/07/195220307.db2.gz UMCBVNAZEATCGJ-UPVQGACJSA-N 0 0 453.355 6.079 50 10 JKCARN COc1ccc([C@H]2N=C(c3ccc(C)cc3)C[C@@H](c3ccccc3O)N2)cc1Br ZINC000020764833 195220344 /nfs/dbraw/zinc/22/03/44/195220344.db2.gz SNAQMBUAZIMIFB-URXFXBBRSA-N 0 0 451.364 5.694 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(CC)cc3)=N[C@H](c3ccc(C(F)(F)F)cc3)N2)c1O ZINC000020764309 195220360 /nfs/dbraw/zinc/22/03/60/195220360.db2.gz OXRUUAQRDLZHIN-BVAGGSTKSA-N 0 0 468.519 6.595 50 10 JKCARN CCOc1ccc(C2=N[C@@H](c3c(F)cccc3Cl)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000020765135 195220593 /nfs/dbraw/zinc/22/05/93/195220593.db2.gz GBRPNFHCDTTXPY-XUZZJYLKSA-N 0 0 459.348 6.459 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(OC)cc3)=N[C@@H](c3cc(Br)ccc3F)N2)c1O ZINC000020764874 195220638 /nfs/dbraw/zinc/22/06/38/195220638.db2.gz XQPGTSDDHYAECU-RCZVLFRGSA-N 0 0 499.380 5.924 50 10 JKCARN COc1ccc(C2=N[C@@H](c3cc(Br)ccc3OC)N[C@H](c3ccccc3O)C2)cc1 ZINC000020765093 195220641 /nfs/dbraw/zinc/22/06/41/195220641.db2.gz IVKNODHAYVLCNZ-XUZZJYLKSA-N 0 0 467.363 5.394 50 10 JKCARN COc1ccc(C2=N[C@@H](c3cc(Br)ccc3OC)N[C@@H](c3ccccc3O)C2)cc1 ZINC000020765085 195220677 /nfs/dbraw/zinc/22/06/77/195220677.db2.gz IVKNODHAYVLCNZ-ZJSXRUAMSA-N 0 0 467.363 5.394 50 10 JKCARN CCOc1cccc([C@H]2CC(c3cccc(OC)c3)=N[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2)c1O ZINC000020764890 195220698 /nfs/dbraw/zinc/22/06/98/195220698.db2.gz GGBZJDAOGCYXSZ-PXDATVDWSA-N 0 0 481.936 5.584 50 10 JKCARN COc1ccc(Br)cc1[C@@H]1N=C(c2ccc3c(c2)OCO3)C[C@H](c2ccccc2O)N1 ZINC000020765188 195220761 /nfs/dbraw/zinc/22/07/61/195220761.db2.gz SEJVZWNECJAVCW-NTKDMRAZSA-N 0 0 481.346 5.115 50 10 JKCARN Oc1ccc(Br)cc1[C@H]1CC(c2ccc(Cl)cc2)=N[C@@H](c2c(F)cccc2Cl)N1 ZINC000020765145 195220798 /nfs/dbraw/zinc/22/07/98/195220798.db2.gz QUNZLDYJOMTILL-DENIHFKCSA-N 0 0 494.191 6.823 50 10 JKCARN O=C(c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000020902479 195241767 /nfs/dbraw/zinc/24/17/67/195241767.db2.gz ZUFPYRIPCOBJDG-UHFFFAOYSA-N 0 0 493.626 6.515 50 10 JKCARN O=C(C1=CN(c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2S1(=O)=O)N1CCCCC1 ZINC000021359440 195298699 /nfs/dbraw/zinc/29/86/99/195298699.db2.gz WOJMAQOXHPMGMW-UHFFFAOYSA-N 0 0 470.900 5.138 50 10 JKCARN O=C(C1=CN(c2ccc(Oc3ccccc3)cc2)c2cc(F)ccc2S1(=O)=O)N1CCCC1 ZINC000021359486 195298737 /nfs/dbraw/zinc/29/87/37/195298737.db2.gz DEHUIZQHCMSEEX-UHFFFAOYSA-N 0 0 464.518 5.007 50 10 JKCARN Cc1ccc([C@H](c2cc(Cl)c3cccnc3c2[O-])[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000021486984 195302718 /nfs/dbraw/zinc/30/27/18/195302718.db2.gz LQZZQBJSHATSSZ-AREMUKBSSA-N 0 0 461.968 5.953 50 10 JKCARN CCOc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000021891769 195326932 /nfs/dbraw/zinc/32/69/32/195326932.db2.gz LMKRBPJCXSNJFA-NDEPHWFRSA-N 0 0 466.585 6.079 50 10 JKCARN CN(C)c1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc(F)c(Cl)c2)cc1 ZINC000021891749 195326938 /nfs/dbraw/zinc/32/69/38/195326938.db2.gz VFJSMXWEIBJMOM-AREMUKBSSA-N 0 0 474.967 6.473 50 10 JKCARN Cc1cccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)c1C ZINC000021891660 195327001 /nfs/dbraw/zinc/32/70/01/195327001.db2.gz MRIYTJNFPVONCK-NDEPHWFRSA-N 0 0 450.586 6.297 50 10 JKCARN COc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000021891753 195327013 /nfs/dbraw/zinc/32/70/13/195327013.db2.gz ASTVKOFVXLYQJK-MHZLTWQESA-N 0 0 452.558 5.689 50 10 JKCARN CCOc1ccccc1NC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1ccc(N(C)C)cc1 ZINC000021891765 195327043 /nfs/dbraw/zinc/32/70/43/195327043.db2.gz KMAFVUWKRCRMKK-MUUNZHRXSA-N 0 0 466.585 6.079 50 10 JKCARN CN(C)c1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cccc(Cl)c2)cc1 ZINC000021891630 195327049 /nfs/dbraw/zinc/32/70/49/195327049.db2.gz AILHSTPTMRPSHH-SANMLTNESA-N 0 0 456.977 6.334 50 10 JKCARN CN(C)c1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cccc(Cl)c2)cc1 ZINC000021891633 195327072 /nfs/dbraw/zinc/32/70/72/195327072.db2.gz AILHSTPTMRPSHH-AREMUKBSSA-N 0 0 456.977 6.334 50 10 JKCARN Cc1ccc(CNC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000021891905 195327288 /nfs/dbraw/zinc/32/72/88/195327288.db2.gz GCIYUSKWVSYPGM-NDEPHWFRSA-N 0 0 450.586 5.667 50 10 JKCARN CCc1ccc(C2=N[C@@H](c3cc(Br)ccc3OC)N[C@@H](c3ccccc3O)C2)cc1 ZINC000058138606 195366723 /nfs/dbraw/zinc/36/67/23/195366723.db2.gz PSMMYXJGPPFBIK-RCZVLFRGSA-N 0 0 465.391 5.948 50 10 JKCARN CCN(CC)c1ccc(CNC(=O)c2cccc(Nc3ncc(-c4cccc(C)c4)cn3)c2)cc1 ZINC000058165760 195369978 /nfs/dbraw/zinc/36/99/78/195369978.db2.gz GRJHCEDGCLUZEX-UHFFFAOYSA-N 0 0 465.601 5.972 50 10 JKCARN CCN(CC)c1ccc(CNC(=O)c2cccc(Nc3ncc(-c4ccc(C)cc4)cn3)c2)cc1 ZINC000058165765 195370062 /nfs/dbraw/zinc/37/00/62/195370062.db2.gz JFLMTATXRWZYBK-UHFFFAOYSA-N 0 0 465.601 5.972 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(OC)cc3)=N[C@@H](c3ccc(C(F)(F)F)cc3)N2)c1O ZINC000096325061 130071398 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CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C(C)C)C2=O)cc1 ZINC000013810167 519673024 /nfs/dbraw/zinc/67/30/24/519673024.db2.gz YHVOKLDGOASKGG-JLPGSUDCSA-N 0 0 491.682 6.574 50 10 JKCARN CC(C)CN1C(=O)/C(=C2\c3cc(Br)ccc3N(Cc3ccccc3)C2=O)SC1=S ZINC000016732225 519719061 /nfs/dbraw/zinc/71/90/61/519719061.db2.gz LMLCLHKUJRZWEH-HNENSFHCSA-N 0 0 487.444 5.223 50 10 JKCARN CC(C)c1ccc(OCCn2cccc2/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc1 ZINC000033157382 519838183 /nfs/dbraw/zinc/83/81/83/519838183.db2.gz HSHUOZMUUYNHLK-SUJAKXCHSA-N 0 0 482.609 5.995 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3cn(CCOc4cc(C)cc(CC)c4)c4ccccc34)C2=N)S1 ZINC000033148386 519849683 /nfs/dbraw/zinc/84/96/83/519849683.db2.gz FFTUQTIGNXHHSV-XVCGDLFISA-N 0 0 485.613 5.620 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3cc(Cl)c(OCCOc4cccc(C)c4)c(OC)c3)C2=N)S1 ZINC000008984114 519849762 /nfs/dbraw/zinc/84/97/62/519849762.db2.gz HMUORWCKGNISIH-KRKDOYDSSA-N 0 0 498.992 5.144 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C/c3c(C)n(CCOc4ccccc4C)c4ccccc34)C2=N)S1 ZINC000033547387 519917316 /nfs/dbraw/zinc/91/73/16/519917316.db2.gz ZTKQQPZCRWRSML-RJQQKCKVSA-N 0 0 499.640 6.147 50 10 JKCARN CCCCC1(COC(=O)c2ccc(C(C)(C)C)cc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O ZINC000008648689 519917356 /nfs/dbraw/zinc/91/73/56/519917356.db2.gz ZKPJYMXOOXVEMB-UHFFFAOYSA-N 0 0 498.623 6.313 50 10 JKCARN CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(C)c(F)c2)SC1=S ZINC000016805372 520075067 /nfs/dbraw/zinc/07/50/67/520075067.db2.gz ZVDMHROESWWMOJ-KQWNVCNZSA-N 0 0 479.646 6.768 50 10 JKCARN CCCCCCN1C(=O)/C(=C2\c3cc(Br)ccc3N(CCCC)C2=O)SC1=S ZINC000016731922 520075630 /nfs/dbraw/zinc/07/56/30/520075630.db2.gz BVRXWPZSJCMYLX-ZCXUNETKSA-N 0 0 481.481 5.748 50 10 JKCARN CCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N(CCC)CCC)SC1=S ZINC000013751789 520075690 /nfs/dbraw/zinc/07/56/90/520075690.db2.gz CMDAQQQNRCSBDC-ZPHPHTNESA-N 0 0 472.680 5.102 50 10 JKCARN CCCCCCN1C(=O)/C(=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)SC1=S 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CN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000013527292 522130157 /nfs/dbraw/zinc/13/01/57/522130157.db2.gz QZUMYRACBFQJQQ-RIYZIHGNSA-N 0 0 491.345 5.293 50 10 JKCARN CN(C)c1ccc(/C=C\c2nc(Nc3ccccc3)nc(Nc3ccccc3)c2[N+](=O)[O-])cc1 ZINC000033247722 522131621 /nfs/dbraw/zinc/13/16/21/522131621.db2.gz DMLOEBAFQCNNHL-SDXDJHTJSA-N 0 0 452.518 6.108 50 10 JKCARN CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000020215663 522138756 /nfs/dbraw/zinc/13/87/56/522138756.db2.gz MYFBDVCGONLPCJ-NVQSTNCTSA-N 0 0 463.537 6.875 50 10 JKCARN CN(C)c1ccc(C=C2C(=O)N(c3ccccc3Cl)C(=O)N(c3ccccc3Cl)C2=O)cc1 ZINC000002532793 522160616 /nfs/dbraw/zinc/16/06/16/522160616.db2.gz XUFNHZFWVUTZGZ-UHFFFAOYSA-N 0 0 480.351 5.643 50 10 JKCARN COC(=O)c1ccc2c(c1C)N[C@H](c1cc(Br)c(OC)c(OC)c1)[C@@H]1CC=C[C@@H]21 ZINC000012468765 522186500 /nfs/dbraw/zinc/18/65/00/522186500.db2.gz WKTQCASQGHUYKH-WHSLLNHNSA-N 0 0 458.352 5.388 50 10 JKCARN CN(C)c1ccc(CNC(=O)c2cccc([C@@H]3CCCN(C(=O)Nc4ccc(Cl)cc4)C3)c2)cc1 ZINC000033035510 522206654 /nfs/dbraw/zinc/20/66/54/522206654.db2.gz UBTDTVYXKXWZPD-HSZRJFAPSA-N 0 0 491.035 5.748 50 10 JKCARN CN(C)c1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000025578213 522244235 /nfs/dbraw/zinc/24/42/35/522244235.db2.gz MGJJXFGSBNOHAP-IAPPQJPRSA-N 0 0 488.418 7.455 50 10 JKCARN CN(C)c1ccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccccc2)CCCC4)cc1 ZINC000033040533 522247053 /nfs/dbraw/zinc/24/70/53/522247053.db2.gz VLXZUIKMXIOQMQ-HHHXNRCGSA-N 0 0 482.653 6.621 50 10 JKCARN CN(C)c1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)/C=C/c2ccccc2)cc1 ZINC000009271725 522250164 /nfs/dbraw/zinc/25/01/64/522250164.db2.gz NYTSLFJDMFHKHZ-OBGMXFBLSA-N 0 0 474.402 5.906 50 10 JKCARN CN(C)c1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1 ZINC000002087010 522250553 /nfs/dbraw/zinc/25/05/53/522250553.db2.gz PWCQZDVVZHQSAM-QHCPKHFHSA-N 0 0 476.005 6.053 50 10 JKCARN CN(C)c1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)NC2CCCC2)CCCC4)cc1 ZINC000033265471 522251899 /nfs/dbraw/zinc/25/18/99/522251899.db2.gz XCJAUEHRBBTMSW-SANMLTNESA-N 0 0 474.674 6.041 50 10 JKCARN COc1cc(OC)c(-n2c(C)cc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)c2C)cc1Cl ZINC000041083230 522783851 /nfs/dbraw/zinc/78/38/51/522783851.db2.gz WWMKXJNBAMWOJY-MBRQZNNDSA-N 0 0 485.997 5.040 50 10 JKCARN COC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)c(C)c2)c1C ZINC000002076100 522865632 /nfs/dbraw/zinc/86/56/32/522865632.db2.gz CEDXXXLDPLJCAD-YUMHPJSZSA-N 0 0 468.597 5.892 50 10 JKCARN COC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000014009552 522866034 /nfs/dbraw/zinc/86/60/34/522866034.db2.gz APKYJYNYJLDLSE-ONUIUJJFSA-N 0 0 488.559 5.157 50 10 JKCARN COC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)/C1=C\c1cc(C)n(-c2cc(C)ccc2C)c1C ZINC000016291398 522866164 /nfs/dbraw/zinc/86/61/64/522866164.db2.gz QEWYXEYMOMVIDU-ITYLOYPMSA-N 0 0 472.629 6.274 50 10 JKCARN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cc(C)n(-c2ccc(Br)cc2)c1C ZINC000008872518 522868294 /nfs/dbraw/zinc/86/82/94/522868294.db2.gz VMJHAFBDSIYHNB-XKZIYDEJSA-N 0 0 495.373 5.322 50 10 JKCARN COC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)/C1=C/c1cc2c(cc1Br)OCO2 ZINC000033336461 522868900 /nfs/dbraw/zinc/86/89/00/522868900.db2.gz QKBYHRBCPHIOQG-GIJQJNRQSA-N 0 0 484.346 5.178 50 10 JKCARN COC(=O)C1=C(c2ccccc2)S/C(=C2/c3ccccc3N(C(C)=O)C(C)(C)C2=S)S1 ZINC000033343483 522897437 /nfs/dbraw/zinc/89/74/37/522897437.db2.gz LDESMALFVFKEIB-PTGBLXJZSA-N 0 0 467.637 5.892 50 10 JKCARN COC(=O)C1=C(c2ccccc2)S/C(=C2/c3cc(OC)ccc3N(C(C)=O)C(C)(C)C2=S)S1 ZINC000033333404 522898102 /nfs/dbraw/zinc/89/81/02/522898102.db2.gz PILBSTTWRQXHSG-LYBHJNIJSA-N 0 0 497.663 5.901 50 10 JKCARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)N=C2C)o1 ZINC000033332307 522974248 /nfs/dbraw/zinc/97/42/48/522974248.db2.gz UCTTUVABLTWMSE-XDHOZWIPSA-N 0 0 482.290 5.432 50 10 JKCARN CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000044085653 523077904 /nfs/dbraw/zinc/07/79/04/523077904.db2.gz ODQWBNUEASELDI-UHFFFAOYSA-N 0 0 450.789 5.717 50 10 JKCARN COc1ccc(-c2ccc(/C=C3\C(=O)N(c4cccc(Cl)c4C)N=C3C)o2)cc1[N+](=O)[O-] ZINC000033334251 523127275 /nfs/dbraw/zinc/12/72/75/523127275.db2.gz ZCBIHBIFZXDVHW-ATVHPVEESA-N 0 0 451.866 5.631 50 10 JKCARN COc1ccc(-c2cnc(SCC(=O)Nc3ccc(Cl)cc3)n2Cc2ccccc2)cc1 ZINC000044086296 523151597 /nfs/dbraw/zinc/15/15/97/523151597.db2.gz CFLUTDUUVJFGBA-UHFFFAOYSA-N 0 0 463.990 5.991 50 10 JKCARN CC[C@@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc21 ZINC000004283337 523177610 /nfs/dbraw/zinc/17/76/10/523177610.db2.gz BFGIHWNLHQPMKH-MRXNPFEDSA-N 0 0 491.506 5.966 50 10 biogenic JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c(C)c1 ZINC000016193427 523239275 /nfs/dbraw/zinc/23/92/75/523239275.db2.gz LSUMCSVVLNTYCJ-PCLIKHOPSA-N 0 0 497.645 6.258 50 10 JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(C)C)C2=O)cc1[N+](=O)[O-] ZINC000025581370 523240168 /nfs/dbraw/zinc/24/01/68/523240168.db2.gz IVIOMYKSTVTNKS-CIAFOILYSA-N 0 0 494.598 5.313 50 10 JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1F ZINC000016266520 523242602 /nfs/dbraw/zinc/24/26/02/523242602.db2.gz UEPGJBSHKYHUST-CVHFWEDTSA-N 0 0 495.601 5.067 50 10 JKCARN COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2)SC1=S ZINC000002304117 523271927 /nfs/dbraw/zinc/27/19/27/523271927.db2.gz LRCYFFLQXZCFDW-KQWNVCNZSA-N 0 0 493.654 5.564 50 10 JKCARN COCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cc(C)ccc2C)SC1=S ZINC000002287883 523273314 /nfs/dbraw/zinc/27/33/14/523273314.db2.gz CZYOGTRWLIXWNF-PXLXIMEGSA-N 0 0 463.628 5.394 50 10 JKCARN CCn1cc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)N2CCc3ccccc32)c2ccccc21 ZINC000020439129 523301277 /nfs/dbraw/zinc/30/12/77/523301277.db2.gz SXMVJVXUUWLBOG-BWAHOGKJSA-N 0 0 465.553 5.030 50 10 JKCARN COc1ccc(-n2c(-c3ccc(Br)cc3)cc3c2C[C@@H](c2ccccc2)CC3=O)cc1 ZINC000002512767 523307539 /nfs/dbraw/zinc/30/75/39/523307539.db2.gz VLWYVTBNVUJTJI-HXUWFJFHSA-N 0 0 472.382 6.828 50 10 JKCARN COc1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(C5CCCCC5)SC4=NC3=O)c2C)cc1Cl ZINC000033911794 523311201 /nfs/dbraw/zinc/31/12/01/523311201.db2.gz VLBGGLLKJXOCOA-ILUGDOHVSA-N 0 0 496.036 5.956 50 10 JKCARN COc1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)c2C)cc1Cl ZINC000033540756 523311451 /nfs/dbraw/zinc/31/14/51/523311451.db2.gz PXLOCQVYXYZISX-VOECXEDKSA-N 0 0 455.971 5.031 50 10 JKCARN COCCCNC(=O)N1Cc2c3c(sc2-n2cccc2[C@@H]1c1ccc(N(C)C)cc1)CCCC3 ZINC000033265469 523336722 /nfs/dbraw/zinc/33/67/22/523336722.db2.gz KFLQQMFQCFPRDW-VWLOTQADSA-N 0 0 478.662 5.135 50 10 JKCARN COc1ccc(/C=C2\C=C(c3ccccc3)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000033155010 523416613 /nfs/dbraw/zinc/41/66/13/523416613.db2.gz SXKFBDIMQZQAEQ-QGOAFFKASA-N 0 0 450.307 6.068 50 10 JKCARN COc1ccc(/C=C2\C=C(c3ccccc3)N(c3ccc(N(C)C)cc3)C2=O)cc1Br ZINC000033155007 523417031 /nfs/dbraw/zinc/41/70/31/523417031.db2.gz XPJALLXDYYBPSX-HMMYKYKNSA-N 0 0 475.386 5.995 50 10 JKCARN COc1ccc(/C=C2\C=C(c3ccccc3)N(c3ccccc3OC)C2=O)cc1Br ZINC000033155003 523417108 /nfs/dbraw/zinc/41/71/08/523417108.db2.gz SRGTZZNCPLYZNH-XMHGGMMESA-N 0 0 462.343 5.938 50 10 JKCARN COc1ccc(/C=C2\C=C(c3ccccc3)N(c3cc(C)ccc3C)C2=O)cc1Br ZINC000033155008 523417148 /nfs/dbraw/zinc/41/71/48/523417148.db2.gz UCXPCRQYYRGDBX-KGENOOAVSA-N 0 0 460.371 6.546 50 10 JKCARN COc1ccc(/C=C2\C=C(c3ccccc3)N(c3cccc4ccccc43)C2=O)cc1Br ZINC000033155005 523417236 /nfs/dbraw/zinc/41/72/36/523417236.db2.gz ZQEGHNCHERFCFM-CJLVFECKSA-N 0 0 482.377 7.082 50 10 JKCARN COc1ccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000033347624 523429913 /nfs/dbraw/zinc/42/99/13/523429913.db2.gz SWYBVOUURFBXQR-HMAPJEAMSA-N 0 0 478.551 5.588 50 10 JKCARN COCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)SC1=S ZINC000016730228 523785227 /nfs/dbraw/zinc/78/52/27/523785227.db2.gz DLTJVDWEYXFMPH-MOSHPQCFSA-N 0 0 486.018 5.049 50 10 JKCARN CCc1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(c5ccccc5)SC4=NC3=O)c2C)cc1 ZINC000033374811 523866086 /nfs/dbraw/zinc/86/60/86/523866086.db2.gz MCEOKZQSOHRDST-KLUMOMIWSA-N 0 0 453.571 5.324 50 10 JKCARN CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)N3CCCc4ccccc43)C2=O)cc1 ZINC000001187014 523873713 /nfs/dbraw/zinc/87/37/13/523873713.db2.gz JGWAICOXASKBQI-OQKWZONESA-N 0 0 450.629 5.210 50 10 JKCARN CCc1ccc(CNC(=O)c2ccc3ccnc(N4CCN(c5ccc(OC)cc5)CC4)c3c2)cc1 ZINC000065002097 523939643 /nfs/dbraw/zinc/93/96/43/523939643.db2.gz AFDYPPNNTJZGRZ-UHFFFAOYSA-N 0 0 480.612 5.062 50 10 JKCARN CCc1ccc(NC(=O)N2CCC[C@@H](c3cccc(C(=O)NCc4ccc(N(C)C)cc4)c3)C2)cc1 ZINC000033035644 523979149 /nfs/dbraw/zinc/97/91/49/523979149.db2.gz KHZNFDLAIHQXLQ-AREMUKBSSA-N 0 0 484.644 5.657 50 10 JKCARN COC(=O)[C@H]1[C@H](c2ccc(C(C)C)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000008917799 523998010 /nfs/dbraw/zinc/99/80/10/523998010.db2.gz HUUXVQGWQGTKNB-KWXIBIRDSA-N 0 0 477.560 5.416 50 10 biogenic JKCARN CCc1ccc(OCCCOc2ccc(/C=C3\C(=N)N4C=C(C)SC4=NC3=O)cc2OC)cc1 ZINC000035057249 524005804 /nfs/dbraw/zinc/00/58/04/524005804.db2.gz DDBLWSOVUDGVLP-RWYGKYMDSA-N 0 0 477.586 5.272 50 10 JKCARN COc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2-c2cccc(Cl)c2)c(O)c1 ZINC000012243834 524008511 /nfs/dbraw/zinc/00/85/11/524008511.db2.gz XSDSFSPRDVSGPI-UHFFFAOYSA-N 0 0 495.048 5.868 50 10 JKCARN CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1C ZINC000013881661 524062082 /nfs/dbraw/zinc/06/20/82/524062082.db2.gz WLVDUORLDUWKMF-UCQKPKSFSA-N 0 0 491.588 5.779 50 10 JKCARN COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3[C@@H]3C=CC[C@H]32)c1OC ZINC000016425994 524130444 /nfs/dbraw/zinc/13/04/44/524130444.db2.gz FGZDGHZXRFEERU-LGVUCKNBSA-N 0 0 490.625 5.948 50 10 JKCARN COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3[C@H]3C=CC[C@@H]32)c1OC ZINC000036056885 524131222 /nfs/dbraw/zinc/13/12/22/524131222.db2.gz CEJPURLKVRROJN-BCQCSXDESA-N 0 0 490.625 5.948 50 10 JKCARN COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2/N=N/c2cccc(Cl)c2)cc1OC ZINC000008626897 524143045 /nfs/dbraw/zinc/14/30/45/524143045.db2.gz KPFMZJQCPJRIIE-SPMBKGGMSA-N 0 0 481.980 6.215 50 10 JKCARN COc1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccccc4F)cc3[C@H]3C=CC[C@H]32)c1OC ZINC000006176978 524186877 /nfs/dbraw/zinc/18/68/77/524186877.db2.gz VVMZJLWTGKRRJZ-ATLLOTDBSA-N 0 0 480.561 5.470 50 10 JKCARN COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)N(c2ccccc2)C(C)C)c1C ZINC000003321311 524191765 /nfs/dbraw/zinc/19/17/65/524191765.db2.gz CEVILOZUYQEDPB-UHFFFAOYSA-N 0 0 454.954 5.355 50 10 JKCARN Cc1cc(C(=O)[C@H](C)Oc2c(F)c(F)cc(F)c2F)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000012525041 524199336 /nfs/dbraw/zinc/19/93/36/524199336.db2.gz KILCIFYSGUSBIH-LBPRGKRZSA-N 0 0 457.370 5.902 50 10 JKCARN Cc1ccc(C)n1-c1ccc(C(=O)C[C@@]2(O)c3ccccc3N(Cc3ccc(C)cc3)C2=O)cc1 ZINC000004124729 524216346 /nfs/dbraw/zinc/21/63/46/524216346.db2.gz CAGJQPNQUDIGST-SSEXGKCCSA-N 0 0 464.565 5.410 50 10 JKCARN COc1ccc(Cl)cc1NC(=O)C1=CC(=NNc2ccc(O)cc2Cl)c2ccccc2C1=O ZINC000016157677 524239761 /nfs/dbraw/zinc/23/97/61/524239761.db2.gz KJNHFVRXGGCBIF-ZQHSETAFSA-N 0 0 482.323 7.234 50 10 JKCARN Cc1cc(C)c(NC(=O)CCCCCN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c1 ZINC000002700559 524281665 /nfs/dbraw/zinc/28/16/65/524281665.db2.gz DIIQUFGARKPLGK-RGEXLXHISA-N 0 0 458.674 6.074 50 10 JKCARN COc1ccccc1-n1c(C)cc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)c1C ZINC000009762907 524299968 /nfs/dbraw/zinc/29/99/68/524299968.db2.gz SQMAOPWRFSMRFA-BKUYFWCQSA-N 0 0 455.004 6.162 50 10 JKCARN COc1ccccc1-n1c(C)cc(/C=C2\c3ccccc3C(=O)N(c3ccc(C)cc3)C2=O)c1C ZINC000033039480 524300081 /nfs/dbraw/zinc/30/00/81/524300081.db2.gz ZEWDZLFFLFXQOU-NLRVBDNBSA-N 0 0 462.549 6.139 50 10 JKCARN Cc1cccc(C)c1OCCOc1ccc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)cc1 ZINC000013894552 524316574 /nfs/dbraw/zinc/31/65/74/524316574.db2.gz LCSLBTCHISDRCB-QGNOBFDASA-N 0 0 476.602 5.427 50 10 JKCARN COc1ccccc1/C=C1/N=C(c2ccc(OC)c(OC)c2)N(c2cccc(Cl)c2C)C1=O ZINC000027521357 524323058 /nfs/dbraw/zinc/32/30/58/524323058.db2.gz AMENAVGEMNIHDV-XSFVSMFZSA-N 0 0 462.933 5.509 50 10 JKCARN COc1ccccc1C1CCN(c2ccc(/C=C/C(=O)Nc3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000008647812 524377680 /nfs/dbraw/zinc/37/76/80/524377680.db2.gz URZIAZPSFMLZNY-WYMLVPIESA-N 0 0 457.530 5.639 50 10 JKCARN COc1ccc(N2C(=O)/C(=C\C(=C\c3ccccc3)c3ccc(Cl)cc3)SC2=S)cc1 ZINC000016216922 524383121 /nfs/dbraw/zinc/38/31/21/524383121.db2.gz WGKPYLDGODPAKQ-YCTDNUTKSA-N 0 0 464.011 6.838 50 10 JKCARN COc1ccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccc(Cl)cc32)cc1Cl ZINC000049004003 524402044 /nfs/dbraw/zinc/40/20/44/524402044.db2.gz CHQVSEUTQLDSKU-UHFFFAOYSA-N 0 0 481.401 5.027 50 10 JKCARN COc1ccc(N2CCN(C(=O)Cc3c4ccccc4[nH]c3Sc3ccccc3)CC2)cc1 ZINC000033116293 524415917 /nfs/dbraw/zinc/41/59/17/524415917.db2.gz INSGRSAGRROPAO-UHFFFAOYSA-N 0 0 457.599 5.219 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4Cl)nc4ccccc43)CC2)cc1 ZINC000016392067 524418868 /nfs/dbraw/zinc/41/88/68/524418868.db2.gz DNUSLHCIJJJIPF-UHFFFAOYSA-N 0 0 492.406 6.180 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3ccccc3-c3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 ZINC000033252409 524422168 /nfs/dbraw/zinc/42/21/68/524422168.db2.gz VGWDDSPORXDBNY-UHFFFAOYSA-N 0 0 474.948 5.028 50 10 JKCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)N[C@@H](C)CCc5ccccc5)cc43)CC2)cc1 ZINC000065002049 524438309 /nfs/dbraw/zinc/43/83/09/524438309.db2.gz QWYJPDRYHPOGKC-QHCPKHFHSA-N 0 0 494.639 5.321 50 10 JKCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5cc(C)cc(C)c5)cc43)CC2)cc1 ZINC000065002012 524438561 /nfs/dbraw/zinc/43/85/61/524438561.db2.gz CDVYQDFTDOGAHZ-UHFFFAOYSA-N 0 0 466.585 5.439 50 10 JKCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5ccccc5Cl)cc43)CC2)cc1 ZINC000065001932 524438806 /nfs/dbraw/zinc/43/88/06/524438806.db2.gz AWAMQLFJTXGAKS-UHFFFAOYSA-N 0 0 472.976 5.476 50 10 JKCARN Cc1cccc(Cn2cc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)c3ccccc32)c1 ZINC000012285447 524493243 /nfs/dbraw/zinc/49/32/43/524493243.db2.gz YXYCUNPDUAVQQC-CQKUFZHESA-N 0 0 474.589 6.302 50 10 JKCARN Cc1ccc(CNC(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@H](c2ccc([N+](=O)[O-])cc2)N3)cc1C ZINC000036056671 524559143 /nfs/dbraw/zinc/55/91/43/524559143.db2.gz DHHKXFZQQNWVNJ-OASJLCFRSA-N 0 0 453.542 5.968 50 10 JKCARN Cc1cccc(NC(=O)N2Cc3c4c(sc3-n3cccc3[C@H]2c2ccc(N(C)C)cc2)CCCC4)c1 ZINC000033040587 524627418 /nfs/dbraw/zinc/62/74/18/524627418.db2.gz WHDITLGUDBTQOV-MUUNZHRXSA-N 0 0 496.680 6.929 50 10 JKCARN COc1ccccc1OCCOc1cccc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)c1 ZINC000016193330 524677107 /nfs/dbraw/zinc/67/71/07/524677107.db2.gz KEZYIMDGPJWFEK-HAHDFKILSA-N 0 0 498.025 6.212 50 10 JKCARN Cc1cccc(OCC2=NN3C(=NC(=O)/C(=C/c4ccc(SCc5ccco5)o4)C3=N)S2)c1 ZINC000020238871 524724381 /nfs/dbraw/zinc/72/43/81/524724381.db2.gz RIBFVCZFYIZUEQ-DSBLIHRRSA-N 0 0 478.555 5.171 50 10 JKCARN C[C@@H]1CCc2oc3ccc(NS(=O)(=O)c4ccc5c(c4)C(=O)c4ccccc4C5=O)cc3c2C1 ZINC000006142778 524731910 /nfs/dbraw/zinc/73/19/10/524731910.db2.gz PLVVBWVVOPTIPI-OAHLLOKOSA-N 0 0 471.534 5.134 50 10 JKCARN COc1ccc(O)c(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@H]3c2cc(Br)cs2)c1 ZINC000020071440 524733849 /nfs/dbraw/zinc/73/38/49/524733849.db2.gz BVUFRWCTKPLCED-HTAPYJJXSA-N 0 0 487.375 5.476 50 10 JKCARN COc1ccc(O)c(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccsc2)c1 ZINC000020071431 524734522 /nfs/dbraw/zinc/73/45/22/524734522.db2.gz IWRWLXPJEAYUAE-GHTZIAJQSA-N 0 0 457.349 5.467 50 10 JKCARN Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(Cl)c1)N2 ZINC000043765361 524901431 /nfs/dbraw/zinc/90/14/31/524901431.db2.gz DBOJZKQDBJNHBA-TYBLODHISA-N 0 0 485.436 6.929 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C\c3cn(Cc4cccc(F)c4)c4ccccc34)C(=O)N(C)C2=S)cc1 ZINC000033334197 524918970 /nfs/dbraw/zinc/91/89/70/524918970.db2.gz CSTYFABJFVUZGK-IWIPYMOSSA-N 0 0 483.568 5.311 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)SC2=S)cc1 ZINC000033347505 524919225 /nfs/dbraw/zinc/91/92/25/524919225.db2.gz UAJFPWUFKVBFFY-XQNSMLJCSA-N 0 0 453.592 6.254 50 10 JKCARN COc1ccc(OCCOc2ccccc2)c(/C=C2\SC(=S)N(c3ccccc3)C2=O)c1 ZINC000013940983 524963481 /nfs/dbraw/zinc/96/34/81/524963481.db2.gz GNOXPIXNRWPFRV-QJOMJCCJSA-N 0 0 463.580 5.559 50 10 JKCARN Cc1ccccc1N=Nc1ccc(N[C@@H](NC(=O)c2ccco2)C(=O)c2ccccc2)c(C)c1 ZINC000016790806 525041101 /nfs/dbraw/zinc/04/11/01/525041101.db2.gz KHHZWXULWWUCQF-SLFBTFMYSA-N 0 0 452.514 6.363 50 10 JKCARN Cc1ccccc1/N=N/c1ccc(NC(=O)c2sc3cc(C(C)(C)C)ccc3c2Cl)c(C)c1 ZINC000026965840 525041208 /nfs/dbraw/zinc/04/12/08/525041208.db2.gz UHDWKROYHWNRPO-NVQSTNCTSA-N 0 0 476.045 9.137 50 10 JKCARN Cc1ccccc1CSc1nnc(CN(C)Cc2cc(Cl)ccc2O)n1C[C@@H]1CCCO1 ZINC000014990610 525187154 /nfs/dbraw/zinc/18/71/54/525187154.db2.gz VCRXNBVCFDCFEJ-NRFANRHFSA-N 0 0 473.042 5.049 50 10 JKCARN Cc1ccccc1OCCOc1cccc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c1 ZINC000013810311 525304643 /nfs/dbraw/zinc/30/46/43/525304643.db2.gz SMPDQYFAHVWMCL-DZMCVATHSA-N 0 0 481.577 5.757 50 10 JKCARN Cc1ccccc1OCCn1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c2ccccc21 ZINC000004404087 525305122 /nfs/dbraw/zinc/30/51/22/525305122.db2.gz AZOLUUUBSCUYPP-GWANMFGPSA-N 0 0 497.502 5.210 50 10 JKCARN Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc(Cl)c(Cl)c2)N3)c(C)c1 ZINC000006038800 525305611 /nfs/dbraw/zinc/30/56/11/525305611.db2.gz SMXTYYBUVJOOSG-GOHWNWGWSA-N 0 0 499.463 7.238 50 10 JKCARN Cc1ccc(Nc2cccc3c2C(=O)c2c(Nc4ccc(C)cc4[N+](=O)[O-])cccc2C3=O)cc1 ZINC000008396887 525325332 /nfs/dbraw/zinc/32/53/32/525325332.db2.gz YQGSOCJMHOWDGT-UHFFFAOYSA-N 0 0 463.493 6.474 50 10 JKCARN Cc1ccc(OCCOc2cc(Cl)ccc2Cl)c(/C=C2\SC(=S)N(C)C2=O)c1 ZINC000016212875 525424488 /nfs/dbraw/zinc/42/44/88/525424488.db2.gz WJNPORCGUJTUHG-ZDLGFXPLSA-N 0 0 454.400 5.591 50 10 JKCARN Cc1c(-c2cc(C(=O)NCc3ccc(N(C)C)cc3)c3ccccc3n2)cnn1-c1ccc(F)cc1 ZINC000033258114 525503432 /nfs/dbraw/zinc/50/34/32/525503432.db2.gz DMAWJQRALWFMCH-UHFFFAOYSA-N 0 0 479.559 5.531 50 10 JKCARN Cc1c(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)c2ccccc2n1CCOc1ccc(C)cc1C ZINC000035146923 525520102 /nfs/dbraw/zinc/52/01/02/525520102.db2.gz IZAAURRJEKRZTO-ZFLZBDSRSA-N 0 0 499.640 5.921 50 10 JKCARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=N)N3C(c4ccccc4)=CSC3=NC2=O)o1 ZINC000013809791 525558122 /nfs/dbraw/zinc/55/81/22/525558122.db2.gz UVSDXNAKNLOZCN-QCIUGURRSA-N 0 0 456.483 5.467 50 10 JKCARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)o1 ZINC000016283251 525558509 /nfs/dbraw/zinc/55/85/09/525558509.db2.gz VWNURFBNUYHNTD-ODLFYWEKSA-N 0 0 467.484 5.477 50 10 JKCARN Cc1ccc(S(=O)(=O)N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000016319770 525558835 /nfs/dbraw/zinc/55/88/35/525558835.db2.gz KGABQQBIAUFNBT-DEOSSOPVSA-N 0 0 498.446 5.364 50 10 JKCARN COc1ccc2c(c1)S[C@@H](c1ccc3c(c1)OCO3)CCN2Cc1ccc2ncccc2c1 ZINC000014989793 525569514 /nfs/dbraw/zinc/56/95/14/525569514.db2.gz HSPUWLTUBCUDQF-AREMUKBSSA-N 0 0 456.567 6.216 50 10 JKCARN Cc1c(C(=O)NCc2ccc(N(C)C)cc2)oc2c1-c1nn(Cc3cccc(Cl)c3)cc1CC2 ZINC000008588578 525627615 /nfs/dbraw/zinc/62/76/15/525627615.db2.gz CAIJCLCKLXWSQU-UHFFFAOYSA-N 0 0 474.992 5.248 50 10 JKCARN Cc1ccc(Sc2ccc(/C=C3/C(=N)N4N=C(Cc5ccc(Cl)cc5)SC4=NC3=O)o2)cc1 ZINC000013768795 525670208 /nfs/dbraw/zinc/67/02/08/525670208.db2.gz GAKNPUYDCTUVEV-VZKFJVGXSA-N 0 0 493.013 6.254 50 10 JKCARN Cc1ccc(Sc2ccc([N+](=O)[O-])cc2/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1 ZINC000019927971 525672041 /nfs/dbraw/zinc/67/20/41/525672041.db2.gz QALDLSPUJPGXGX-HYARGMPZSA-N 0 0 478.620 6.456 50 10 JKCARN COc1cccc(-c2cc3c(n2-c2ccc(C(=O)NCCC4=CCCCC4)cc2)CCCCC3)c1 ZINC000033114812 525710718 /nfs/dbraw/zinc/71/07/18/525710718.db2.gz LQKQYGXJBUEFJN-UHFFFAOYSA-N 0 0 468.641 7.042 50 10 JKCARN Cc1ccc(-c2ccc(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)o2)c(Br)c1 ZINC000016284662 525743107 /nfs/dbraw/zinc/74/31/07/525743107.db2.gz JCNQDERTUAJWHJ-UDWIEESQSA-N 0 0 470.413 6.419 50 10 JKCARN COc1cccc(/C=C2\SC(=S)N(CC(=O)N(Cc3ccccc3)c3ccccc3)C2=O)c1 ZINC000013785624 525771141 /nfs/dbraw/zinc/77/11/41/525771141.db2.gz IDOXLVHIOZETGV-KQWNVCNZSA-N 0 0 474.607 5.130 50 10 JKCARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1 ZINC000002286276 525838923 /nfs/dbraw/zinc/83/89/23/525838923.db2.gz UYRNFSNCTHQEKZ-BWAHOGKJSA-N 0 0 481.646 6.292 50 10 JKCARN CSc1ccc(-n2c(-c3ccc(Br)cc3)cc3c2C[C@@H](c2ccccc2)CC3=O)cc1 ZINC000002512773 525948800 /nfs/dbraw/zinc/94/88/00/525948800.db2.gz JBUWUDZCNYBLPF-HXUWFJFHSA-N 0 0 488.450 7.541 50 10 JKCARN Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ncc(Cc4ccccc4)s3)C2=O)cc1 ZINC000008766307 525960957 /nfs/dbraw/zinc/96/09/57/525960957.db2.gz GZGVBTRUMCXWLA-QNGOZBTKSA-N 0 0 493.679 5.662 50 10 JKCARN Cc1cc(-c2ccc(/C=C3\SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)o2)ccc1[N+](=O)[O-] ZINC000016283202 526040318 /nfs/dbraw/zinc/04/03/18/526040318.db2.gz SFQZEWGHMWEBHL-ODLFYWEKSA-N 0 0 467.484 5.477 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c(C)n1-c1cccc(C)c1C ZINC000013810676 526083231 /nfs/dbraw/zinc/08/32/31/526083231.db2.gz HXEAXJDJTXUWPV-JHKOBTARSA-N 0 0 452.583 6.015 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(COc4ccccc4)SC3=NC2=O)c(C)n1-c1ccc(C(C)C)cc1 ZINC000041076709 526084165 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HZERNSHHANDPOJ-HMAPJEAMSA-N 0 0 495.553 5.468 50 10 JKCARN COc1ccccc1N1C(=O)/C(=C/c2cccc(OC(=O)c3ccccc3F)c2)SC1=S ZINC000002834035 554368860 /nfs/dbraw/zinc/36/88/60/554368860.db2.gz PATOKGHAIUMDKW-STZFKDTASA-N 0 0 465.527 5.459 50 10 JKCARN CCN1C(=O)/C(=C/c2cc(Br)ccc2OCCOc2c(C)cccc2C)SC1=S ZINC000002844169 554374890 /nfs/dbraw/zinc/37/48/90/554374890.db2.gz BJNVUAMKZDALMA-UYRXBGFRSA-N 0 0 492.460 5.745 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000002850185 554378329 /nfs/dbraw/zinc/37/83/29/554378329.db2.gz ADPAFCMKFCUWDU-OEAKJJBVSA-N 0 0 465.571 5.815 50 10 JKCARN CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCCOc2ccc(OC)cc2)SC1=S ZINC000002852000 554380031 /nfs/dbraw/zinc/38/00/31/554380031.db2.gz BHMXSVIUZWYAHP-WQRHYEAKSA-N 0 0 484.426 5.681 50 10 JKCARN CCN1C(=O)/C(=C/c2cc(Br)ccc2OCCOc2cc(C)ccc2C)SC1=S ZINC000002864057 554390521 /nfs/dbraw/zinc/39/05/21/554390521.db2.gz HYTVCHYYANABCW-MOSHPQCFSA-N 0 0 492.460 5.745 50 10 JKCARN CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCCOc2ccccc2OC)SC1=S ZINC000002864074 554390606 /nfs/dbraw/zinc/39/06/06/554390606.db2.gz KWCPERWJHKHPBV-WQRHYEAKSA-N 0 0 484.426 5.681 50 10 JKCARN CCCSc1nnc2c(n1)O[C@@H](c1ccc(N(C)C)cc1)Nc1ccc(Br)cc1-2 ZINC000002977180 554416124 /nfs/dbraw/zinc/41/61/24/554416124.db2.gz DPYWLKTWJLMHFQ-IBGZPJMESA-N 0 0 472.412 5.372 50 10 JKCARN O=C1/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)SC(=S)N1C1CCCCC1 ZINC000002991618 554421072 /nfs/dbraw/zinc/42/10/72/554421072.db2.gz DLUMPCNFAMSFHZ-OEAKJJBVSA-N 0 0 450.604 6.363 50 10 JKCARN CCOc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(c5ccc(F)cc5)SC4=NC3=O)c2C)cc1 ZINC000005949264 554498273 /nfs/dbraw/zinc/49/82/73/554498273.db2.gz IYJWWFUULXLGAO-VGPRQDCSSA-N 0 0 487.560 5.299 50 10 JKCARN CC[C@@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc21 ZINC000006147912 554511002 /nfs/dbraw/zinc/51/10/02/554511002.db2.gz VEPFKZJYJGNFHO-MRXNPFEDSA-N 0 0 465.899 6.602 50 10 biogenic JKCARN CC[C@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc21 ZINC000006147928 554511124 /nfs/dbraw/zinc/51/11/24/554511124.db2.gz DQHDGEURVWNDAG-AWEZNQCLSA-N 0 0 465.899 6.602 50 10 JKCARN COc1cc(/C=C2\SC(N(C)c3ccc(O)cc3)=NC2=O)ccc1OCc1ccc(F)cc1 ZINC000006148164 554511433 /nfs/dbraw/zinc/51/14/33/554511433.db2.gz PEGBBXGWPWKEFH-UCQKPKSFSA-N 0 0 464.518 5.226 50 10 JKCARN Cc1ccc(C(=O)N[C@H](Nc2ccc(/N=N/c3ccccc3)cc2)C(Cl)(Cl)Cl)cc1 ZINC000006245037 554521475 /nfs/dbraw/zinc/52/14/75/554521475.db2.gz MORGDRJBAUNAKC-GHFCYRQVSA-N 0 0 461.780 6.949 50 10 JKCARN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000006298943 554529006 /nfs/dbraw/zinc/52/90/06/554529006.db2.gz BBSXKAWCXXOBBW-VWKPWSFCSA-N 0 0 482.960 5.276 50 10 JKCARN CCOc1cc([C@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)cc(Cl)c1OCC ZINC000006387074 554532842 /nfs/dbraw/zinc/53/28/42/554532842.db2.gz QLIQUSKEWKIJDK-QHCPKHFHSA-N 0 0 463.965 6.296 50 10 JKCARN COc1ccc(C(=O)N[C@@H](c2ccc(OC)c(OC)c2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000006397247 554533181 /nfs/dbraw/zinc/53/31/81/554533181.db2.gz MFJNCURXIMDTRJ-QHCPKHFHSA-N 0 0 478.932 5.139 50 10 biogenic JKCARN COc1cc(Cl)c([C@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc1OC ZINC000006395430 554533186 /nfs/dbraw/zinc/53/31/86/554533186.db2.gz DLYDEEJRPMOIBZ-NRFANRHFSA-N 0 0 456.329 5.861 50 10 JKCARN COc1cc(Cl)c([C@@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc1OC ZINC000006395450 554533235 /nfs/dbraw/zinc/53/32/35/554533235.db2.gz DLYDEEJRPMOIBZ-OAQYLSRUSA-N 0 0 456.329 5.861 50 10 JKCARN O=C(/C=C/c1ccccc1)N[C@H](Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl ZINC000006445974 554540247 /nfs/dbraw/zinc/54/02/47/554540247.db2.gz YILBAQDXYGUBKJ-OHGPFNFMSA-N 0 0 473.791 7.040 50 10 JKCARN Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000006456242 554541258 /nfs/dbraw/zinc/54/12/58/554541258.db2.gz DROHSHNWFMZXKL-LPYMAVHISA-N 0 0 463.534 5.217 50 10 JKCARN N=C1/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000006457498 554541707 /nfs/dbraw/zinc/54/17/07/554541707.db2.gz TZTYMPKYDFCREG-NWMATVHUSA-N 0 0 487.894 5.524 50 10 JKCARN CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)SC1=S ZINC000006470363 554543171 /nfs/dbraw/zinc/54/31/71/554543171.db2.gz NIDPICHSHCRJBD-LICLKQGHSA-N 0 0 482.396 5.397 50 10 JKCARN O=C(Oc1ccc2ccccc2c1)c1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@H]21 ZINC000006475526 554544747 /nfs/dbraw/zinc/54/47/47/554544747.db2.gz LPWKMALQNCFLOY-NLJOTIRTSA-N 0 0 462.505 6.794 50 10 JKCARN COc1ccc(N2C(=O)/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)SC2=S)cc1 ZINC000006645247 554557438 /nfs/dbraw/zinc/55/74/38/554557438.db2.gz FDKFMKPMDWFELM-LDADJPATSA-N 0 0 460.001 6.499 50 10 JKCARN COc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)N=C2C)ccc1OCc1ccccc1 ZINC000006821599 554558426 /nfs/dbraw/zinc/55/84/26/554558426.db2.gz UVQKYJIRSJDMOT-HYARGMPZSA-N 0 0 477.358 5.843 50 10 JKCARN O=C1/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)SC(=S)N1Cc1ccccc1 ZINC000007018755 554563503 /nfs/dbraw/zinc/56/35/03/554563503.db2.gz OVPFALNZCVBPEW-HYARGMPZSA-N 0 0 462.552 5.575 50 10 JKCARN O=C1C(=CNc2ccccc2-c2ccccc2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1 ZINC000007091939 554563548 /nfs/dbraw/zinc/56/35/48/554563548.db2.gz KYGDRYKHZXFUEX-UHFFFAOYSA-N 0 0 471.601 6.106 50 10 JKCARN CCCCCNC=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(C)cc1 ZINC000008385484 554568603 /nfs/dbraw/zinc/56/86/03/554568603.db2.gz UYUSOLJCGFKBGQ-XDJHFCHBSA-N 0 0 450.633 5.763 50 10 JKCARN N=C1/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000008395926 554570538 /nfs/dbraw/zinc/57/05/38/554570538.db2.gz RLJALDCHVWMFNJ-POLJFVILSA-N 0 0 459.236 5.435 50 10 JKCARN CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)N(c3cc(Cl)ccc3Cl)N=C2C)cc1OC ZINC000008397865 554572877 /nfs/dbraw/zinc/57/28/77/554572877.db2.gz NIMQNLPNQLZBOH-VIZOYTHASA-N 0 0 497.762 5.403 50 10 JKCARN O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC(=S)N1c1cccc(Cl)c1 ZINC000008398619 554573571 /nfs/dbraw/zinc/57/35/71/554573571.db2.gz FBJJIJIWXYJGQO-VCHYOVAHSA-N 0 0 477.350 6.567 50 10 JKCARN CCCN1C(=O)/C(=C\c2cccn2-c2cccc(C(F)(F)F)c2)C(=O)N(c2ccccc2)C1=S ZINC000008399312 554574556 /nfs/dbraw/zinc/57/45/56/554574556.db2.gz MLODVTWNRRFJEB-LTGZKZEYSA-N 0 0 483.515 5.450 50 10 JKCARN Cc1c(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)c2ccccc2n1CCOc1ccc(C)cc1C ZINC000008407981 554577113 /nfs/dbraw/zinc/57/71/13/554577113.db2.gz IZAAURRJEKRZTO-CGVBMLBPSA-N 0 0 499.640 5.921 50 10 JKCARN CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCCOc1ccc(OC)cc1 ZINC000008407866 554577165 /nfs/dbraw/zinc/57/71/65/554577165.db2.gz CZPVXQPMYKMVMV-XIEYBQDHSA-N 0 0 472.541 5.358 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(C45CC6CC(CC(C6)C4)C5)SC3=NC2=O)c(C)n1-c1ccccc1 ZINC000008411350 554577305 /nfs/dbraw/zinc/57/73/05/554577305.db2.gz KRZJNVPXUHNRLG-VTQZISFGSA-N 0 0 483.641 5.930 50 10 JKCARN N=C1/C(=C\c2ccc(-c3ccccc3)o2)C(=O)N=C2SC(C34CC5CC(CC(C5)C3)C4)=NN21 ZINC000008411427 554577480 /nfs/dbraw/zinc/57/74/80/554577480.db2.gz FSTVCBIWCOAROY-WOCAHCDZSA-N 0 0 456.571 5.782 50 10 JKCARN CC[C@H](C1=NN2C(=NC(=O)/C(=C/c3ccc(OC(=O)c4ccco4)cc3)C2=N)S1)c1ccccc1 ZINC000008411358 554577634 /nfs/dbraw/zinc/57/76/34/554577634.db2.gz QVLYTRIHBCJEHQ-JYSKPTLNSA-N 0 0 484.537 5.312 50 10 JKCARN COc1ccc(/C=C2\C(=O)N(c3ccc(Br)cc3)N=C2C)cc1Br ZINC000008425748 554580734 /nfs/dbraw/zinc/58/07/34/554580734.db2.gz GZEWKBVVKQBMQN-DHDCSXOGSA-N 0 0 450.130 5.026 50 10 JKCARN O=C(Oc1ccc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)cc1)c1ccc(Cl)cc1 ZINC000008426157 554581165 /nfs/dbraw/zinc/58/11/65/554581165.db2.gz UJXRGNOANUISDO-UDWIEESQSA-N 0 0 486.401 6.618 50 10 JKCARN C[C@H](NC=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)C12CC3CC(CC(C3)C1)C2 ZINC000008430194 554583263 /nfs/dbraw/zinc/58/32/63/554583263.db2.gz BUFHLSHLYFHOIL-BUMMCIKASA-N 0 0 474.552 5.640 50 10 JKCARN O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1cc(-c2ccc(Cl)s2)nc2ccccc21 ZINC000008431408 554584354 /nfs/dbraw/zinc/58/43/54/554584354.db2.gz ITDPMLAOHLCNIB-UHFFFAOYSA-N 0 0 494.959 6.644 50 10 JKCARN Clc1sc(/N=N/c2c(Cl)cncc2Cl)c(Nc2ccccc2)c1-c1ccc(Cl)cc1 ZINC000008432977 554586476 /nfs/dbraw/zinc/58/64/76/554586476.db2.gz WWBUTWLHNYHXOZ-ZQHSETAFSA-N 0 0 494.234 9.583 50 10 JKCARN CCOc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)SC2=S)cc1 ZINC000008435357 554587390 /nfs/dbraw/zinc/58/73/90/554587390.db2.gz NDGYYWUMDRJXEW-UDWIEESQSA-N 0 0 476.406 7.058 50 10 JKCARN O=C(COC(=O)c1ccc2c3c1[C@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@H]21)c1ccc(-c2ccccc2)cc1 ZINC000008442652 554592327 /nfs/dbraw/zinc/59/23/27/554592327.db2.gz RPQFBESSZOJUTR-XDZXDJIYSA-N 0 0 487.599 6.546 50 10 JKCARN COC(=O)C1=C(C(=O)OC)SC(=Cc2cccc(C=C3Sc4ccccc4S3)c2)S1 ZINC000008448395 554595632 /nfs/dbraw/zinc/59/56/32/554595632.db2.gz WLSFTIXJIMCCOK-UHFFFAOYSA-N 0 0 472.634 6.219 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3cn(CCOc4cccc(OC)c4)c4ccccc34)C2=N)S1 ZINC000008450619 554596663 /nfs/dbraw/zinc/59/66/63/554596663.db2.gz GTNJVUOEZLQXRT-PAMLCIOASA-N 0 0 487.585 5.148 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(c4ccc(C)cc4)SC3=NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000008451384 554597431 /nfs/dbraw/zinc/59/74/31/554597431.db2.gz SFNKBHCTXHTRCL-BPOWYZMYSA-N 0 0 457.534 5.209 50 10 JKCARN COC(=O)c1cccc(-c2ccc(/C=C3/C(C)=NN(c4ccc(C(=O)OC(C)C)cc4)C3=O)o2)c1 ZINC000008451552 554597624 /nfs/dbraw/zinc/59/76/24/554597624.db2.gz JDJFJJPBJPQEBM-HAHDFKILSA-N 0 0 472.497 5.105 50 10 JKCARN CCOC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4ccc(C(=O)OC(C)C)cc4)N=C3C)o2)c1 ZINC000008451554 554597626 /nfs/dbraw/zinc/59/76/26/554597626.db2.gz JLSABCASIOLJMI-JLPGSUDCSA-N 0 0 486.524 5.495 50 10 JKCARN COc1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3[C@H]3C=CC[C@H]32)c1 ZINC000008454114 554599340 /nfs/dbraw/zinc/59/93/40/554599340.db2.gz FDTUABQPSHVWGC-CLCZQPDDSA-N 0 0 460.599 5.939 50 10 JKCARN Cc1cccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(Cl)c(Cl)c2)N3)c1 ZINC000008454098 554599403 /nfs/dbraw/zinc/59/94/03/554599403.db2.gz XLQJZQBDRJJKHP-WZOHSFFVSA-N 0 0 485.436 6.929 50 10 JKCARN N=C1/C(=C/c2ccc(OC(=O)c3ccccc3)c(Cl)c2)C(=O)N=C2SC(C3CCCCC3)=NN21 ZINC000008495738 554600658 /nfs/dbraw/zinc/60/06/58/554600658.db2.gz RFMBAHKWJGGZML-SHTUGUSNSA-N 0 0 492.988 5.759 50 10 JKCARN N=C1/C(=C/c2ccc(OC(=O)c3ccccc3)cc2)C(=O)N=C2SN=C(SCc3ccccc3)N21 ZINC000008495722 554600670 /nfs/dbraw/zinc/60/06/70/554600670.db2.gz SPBRHYSEDXDSTB-YIUBPJELSA-N 0 0 498.589 5.416 50 10 JKCARN N=C1/C(=C/c2ccc(OC(=O)c3cccs3)cc2)C(=O)N=C2SC(C3CCCCC3)=NN21 ZINC000008495632 554600694 /nfs/dbraw/zinc/60/06/94/554600694.db2.gz POYLUJQDACYYDX-MGTNDIQKSA-N 0 0 464.572 5.167 50 10 JKCARN CCN(CC)c1ccc2c(c1)OC1=N[C@H](c3ccc(Br)cc3)n3c4ccccc4nc3C1=C2 ZINC000008741088 554643555 /nfs/dbraw/zinc/64/35/55/554643555.db2.gz WCXWYPYIFKPRLL-VWLOTQADSA-N 0 0 499.412 6.537 50 10 JKCARN Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccc(OC(C)C)cc4)S3)CC2)cc1Cl ZINC000008744287 554647487 /nfs/dbraw/zinc/64/74/87/554647487.db2.gz MNWLBXLBAOWBGG-HYARGMPZSA-N 0 0 456.011 5.228 50 10 JKCARN CCCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000008744470 554647775 /nfs/dbraw/zinc/64/77/75/554647775.db2.gz ASIGJLIWVBVUQX-VHSZZVNMSA-N 0 0 498.535 6.207 50 10 JKCARN COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)c(OC)c1 ZINC000008749790 554652009 /nfs/dbraw/zinc/65/20/09/554652009.db2.gz MQBLOCNKGDVOMT-HYARGMPZSA-N 0 0 464.974 5.936 50 10 JKCARN Cc1ccc(C)n1-c1ccsc1-c1cc2nccc([C@@H](C)Oc3ccc(Cl)cc3Cl)n2n1 ZINC000008762460 554662152 /nfs/dbraw/zinc/66/21/52/554662152.db2.gz UOGRWJBQRDTLJI-MRXNPFEDSA-N 0 0 483.424 7.312 50 10 JKCARN COc1ccccc1N1C(=O)/C(=C\c2cccc(OCc3ccc(F)cc3)c2)SC1=S ZINC000008763306 554663279 /nfs/dbraw/zinc/66/32/79/554663279.db2.gz OHOLPCFRMMMANB-HYARGMPZSA-N 0 0 451.544 5.819 50 10 JKCARN Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3nc4ccccc4s3)C2=O)cc1 ZINC000008763484 554663745 /nfs/dbraw/zinc/66/37/45/554663745.db2.gz RCSONBWWUVJKOK-HKWRFOASSA-N 0 0 481.668 6.005 50 10 JKCARN CCOc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(CC)cc3)SC2=S)cc1 ZINC000008764020 554664442 /nfs/dbraw/zinc/66/44/42/554664442.db2.gz BOBIDEKSCMRRMU-PGMHBOJBSA-N 0 0 454.617 5.268 50 10 JKCARN CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 ZINC000008783599 554680472 /nfs/dbraw/zinc/68/04/72/554680472.db2.gz JUVWKLNEQWVVNU-RAQZVVLTSA-N 0 0 492.660 5.458 50 10 biogenic,in-vitro JKCARN C[C@@H]1CCC[N@H+](Cc2c([O-])ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)C1 ZINC000008788925 554680910 /nfs/dbraw/zinc/68/09/10/554680910.db2.gz YLIOVEBMEADVCA-CQSZACIVSA-N 0 0 451.906 5.157 50 10 biogenic JKCARN C[C@@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc21 ZINC000008789574 554682121 /nfs/dbraw/zinc/68/21/21/554682121.db2.gz KLVGKBLGJRUBIL-CQSZACIVSA-N 0 0 496.357 5.409 50 10 biogenic JKCARN C[C@@H]1C[C@@H](C)C[NH+](Cc2c([O-])ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)C1 ZINC000008789778 554682567 /nfs/dbraw/zinc/68/25/67/554682567.db2.gz QEPAAFOSILKOCW-HUUCEWRRSA-N 0 0 465.933 5.403 50 10 biogenic JKCARN O=C(c1ccc2nc3c4ccccc4c4ccccc4c3nc2c1)N1CCN(c2ccccc2)CC1 ZINC000008809695 554688977 /nfs/dbraw/zinc/68/89/77/554688977.db2.gz KXCQFKWAGWFLCY-UHFFFAOYSA-N 0 0 468.560 6.052 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C/c3cn(CCOc4ccc(C)c(C)c4)c4ccccc34)C2=N)S1 ZINC000008817460 554700349 /nfs/dbraw/zinc/70/03/49/554700349.db2.gz CCEGIFPBMCJYON-IYYHIDBJSA-N 0 0 485.613 5.756 50 10 JKCARN CCN(CC)c1ccc2c(c1)OC1=N[C@@H](c3ccc(OC)cc3)n3c4ccccc4nc3C1=C2 ZINC000008817709 554700883 /nfs/dbraw/zinc/70/08/83/554700883.db2.gz ROWRZTDMBSSXIL-AREMUKBSSA-N 0 0 450.542 5.783 50 10 JKCARN CCN(CC)c1ccc2c(c1)OC1=N[C@H](c3ccc(OC)cc3)n3c4ccccc4nc3C1=C2 ZINC000008818195 554701651 /nfs/dbraw/zinc/70/16/51/554701651.db2.gz ROWRZTDMBSSXIL-SANMLTNESA-N 0 0 450.542 5.783 50 10 JKCARN COc1ccc(-n2nnc3c2cc(Nc2ccc(C)cc2)c2c3C(=O)c3ccccc3C2=O)cc1 ZINC000008818266 554701939 /nfs/dbraw/zinc/70/19/39/554701939.db2.gz SQKJJWNFTHZZJW-UHFFFAOYSA-N 0 0 460.493 5.257 50 10 JKCARN COc1cc(C=C2SC(Nc3ccc(O)cc3)=NC2=O)ccc1OCc1ccc(Cl)cc1 ZINC000008820865 554708099 /nfs/dbraw/zinc/70/80/99/554708099.db2.gz JFUBXMQAPUOPQP-XKZIYDEJSA-N 0 0 466.946 5.716 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C/c3cn(CCOc4cccc(C)c4)c4ccccc34)C2=N)S1 ZINC000008838344 554739899 /nfs/dbraw/zinc/73/98/99/554739899.db2.gz SVYRWENIDVOISN-CXJFQJJYSA-N 0 0 457.559 5.058 50 10 JKCARN O=[N+]([O-])c1ccccc1N1CCN(C(=S)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1 ZINC000008845882 554744278 /nfs/dbraw/zinc/74/42/78/554744278.db2.gz PKXDXVYRLMWBSU-UHFFFAOYSA-N 0 0 462.358 5.659 50 10 JKCARN O=C1/C(=C\c2ccccc2OCc2ccc(F)cc2)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000008854415 554749830 /nfs/dbraw/zinc/74/98/30/554749830.db2.gz WLZOSYPMUHDISU-CIAFOILYSA-N 0 0 489.515 6.829 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)Nc1cccc(Cl)c1 ZINC000008871691 554767625 /nfs/dbraw/zinc/76/76/25/554767625.db2.gz SGHOIEZXKBYNRA-BOPFTXTBSA-N 0 0 495.851 5.723 50 10 JKCARN Cc1cc(O)c(Sc2nc3ccccc3s2)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000008871866 554767756 /nfs/dbraw/zinc/76/77/56/554767756.db2.gz PENKOYQOHORBEH-UHFFFAOYSA-N 0 0 484.668 6.560 50 10 JKCARN CCOc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4Cl)o3)SC2=S)cc1 ZINC000008872061 554768324 /nfs/dbraw/zinc/76/83/24/554768324.db2.gz SYVXJKZMDIUBOZ-UDWIEESQSA-N 0 0 476.406 7.058 50 10 JKCARN O=C1/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C=C(c2ccccc2)N1c1cccc(O)c1 ZINC000008872496 554769004 /nfs/dbraw/zinc/76/90/04/554769004.db2.gz QACBSBCPQSNTMH-QGOAFFKASA-N 0 0 474.343 7.430 50 10 JKCARN CCCCCN1C(=O)/C(=C/c2c(NCCc3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000008915627 554809602 /nfs/dbraw/zinc/80/96/02/554809602.db2.gz NIAQETMQTDXBOA-FXBPSFAMSA-N 0 0 492.670 5.049 50 10 JKCARN CC1=NN2C(=NC(=O)/C(=C\c3cn(CCCOc4cccc(C)c4C)c4ccccc34)C2=N)S1 ZINC000008916746 554811223 /nfs/dbraw/zinc/81/12/23/554811223.db2.gz OUNNRKJMBPKROB-PAMLCIOASA-N 0 0 471.586 5.366 50 10 JKCARN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cc4ccccc4Cl)ccc2O)N3)C1 ZINC000008920863 554817708 /nfs/dbraw/zinc/81/77/08/554817708.db2.gz CQFPCSCNSZUBJN-CJAUYULYSA-N 0 0 495.088 7.668 50 10 JKCARN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cc4ccccc4Cl)ccc2O)N3)C1 ZINC000008920877 554817711 /nfs/dbraw/zinc/81/77/11/554817711.db2.gz CQFPCSCNSZUBJN-AVRWGWEMSA-N 0 0 495.088 7.668 50 10 JKCARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2c(O)c(OCC)cc(Cl)c2Cl)N3)C1 ZINC000008921727 554818617 /nfs/dbraw/zinc/81/86/17/554818617.db2.gz HVPSULGVHHEBFB-KRWDZBQOSA-N 0 0 486.377 5.103 50 10 JKCARN O=C1c2ccccc2C(=O)c2c(Nc3ccccc3)cc3c(nnn3-c3cccc(Br)c3)c21 ZINC000008931784 554826070 /nfs/dbraw/zinc/82/60/70/554826070.db2.gz ZBGCNWLNYLEUBF-UHFFFAOYSA-N 0 0 495.336 5.702 50 10 JKCARN O=C(Nc1ccc(Cl)c2c1C(=O)c1ccccc1C2=O)c1c(F)c(F)c(F)c(F)c1F ZINC000008934210 554828618 /nfs/dbraw/zinc/82/86/18/554828618.db2.gz OUFPJOXPBOCGML-UHFFFAOYSA-N 0 0 451.734 5.063 50 10 JKCARN Clc1ccc(CN(/N=N/c2nonc2-c2ccccc2)c2nonc2-c2ccccc2)c(Cl)c1 ZINC000008935029 554829617 /nfs/dbraw/zinc/82/96/17/554829617.db2.gz JQPNLGIEQXSFRP-GKPLWNPISA-N 0 0 492.326 6.799 50 10 JKCARN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)Nc2cc(Cl)cc(Cl)c2)C1=O ZINC000008951608 554834724 /nfs/dbraw/zinc/83/47/24/554834724.db2.gz HRGWFTNCKYJGSZ-MBOPZJHMSA-N 0 0 491.465 6.560 50 10 JKCARN C[C@H](COc1ccccc1)COc1ccccc1/C=C1\SC(=S)N(Cc2ccccc2)C1=O ZINC000008951976 554835418 /nfs/dbraw/zinc/83/54/18/554835418.db2.gz RZMYFFZCWYZWHH-WYRWUVFZSA-N 0 0 475.635 6.182 50 10 JKCARN Cc1ccc(OCCCOc2ccccc2/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000008958932 554837181 /nfs/dbraw/zinc/83/71/81/554837181.db2.gz MXRZYLYMVJEKOB-JLPGSUDCSA-N 0 0 496.053 6.902 50 10 JKCARN N=C1/C(=C/c2ccc(OCCCOc3ccccc3)cc2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000008983462 554847705 /nfs/dbraw/zinc/84/77/05/554847705.db2.gz FTPPVEWSWYQFGC-WXXRCWSISA-N 0 0 481.577 5.839 50 10 JKCARN N=C1/C(=C\c2c3ccccc3cc3ccccc32)C(=O)N=C2SC(Cc3cccs3)=NN21 ZINC000008983599 554847712 /nfs/dbraw/zinc/84/77/12/554847712.db2.gz ALXIEFSFKNHQES-OMYHDSEFSA-N 0 0 452.564 5.916 50 10 JKCARN CC(C)C1=NN2C(=NC(=O)/C(=C\c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)C2=N)S1 ZINC000009008944 554862990 /nfs/dbraw/zinc/86/29/90/554862990.db2.gz KNQBNMLDJBZJBK-PUKJZEELSA-N 0 0 496.423 6.272 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OCc1ccccc1Cl ZINC000009041909 554869069 /nfs/dbraw/zinc/86/90/69/554869069.db2.gz NBFULSBFOJLTJD-JTPDXPAISA-N 0 0 468.966 5.203 50 10 JKCARN COc1ccc(OCCOc2cccc(/C=C3\SC(=S)N(c4ccc(C)cc4)C3=O)c2)cc1 ZINC000009057082 554876107 /nfs/dbraw/zinc/87/61/07/554876107.db2.gz DAUVMVGPYHRNOL-ULJHMMPZSA-N 0 0 477.607 5.867 50 10 JKCARN CCCCCOc1ccccc1/C=C1\SC(=S)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000009065690 554885234 /nfs/dbraw/zinc/88/52/34/554885234.db2.gz CZOORIREDDMAKL-XLNRJJMWSA-N 0 0 493.654 5.459 50 10 JKCARN CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)cc2)SC1=S ZINC000009066521 554885733 /nfs/dbraw/zinc/88/57/33/554885733.db2.gz FYPZYOCKZQOICK-MOHJPFBDSA-N 0 0 491.682 6.720 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1C ZINC000009066465 554885810 /nfs/dbraw/zinc/88/58/10/554885810.db2.gz AXJALXXXWSQMRV-ITYLOYPMSA-N 0 0 462.553 6.053 50 10 JKCARN CCC(=O)N(CC[C@]1(c2ccccc2OC)CCO[C@@H](C(C)C)C1)Cc1ccc(N(C)C)cc1 ZINC000009075907 554887225 /nfs/dbraw/zinc/88/72/25/554887225.db2.gz NUNZVQCWCLIKRE-PXJZQJOASA-N 0 0 466.666 5.663 50 10 JKCARN COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000009076114 554887365 /nfs/dbraw/zinc/88/73/65/554887365.db2.gz UWRQOBHLDFNQBV-RNHFSVANSA-N 0 0 470.481 5.427 50 10 JKCARN O=C1N=C(c2ccccc2)C(c2nc3ccccc3s2)[C@H](c2ccc(N3CCOCC3)cc2)N1 ZINC000009086880 554888991 /nfs/dbraw/zinc/88/89/91/554888991.db2.gz UOEKUPMTULGVEE-VWLOTQADSA-N 0 0 468.582 5.055 50 10 JKCARN N=C1/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N=C2SC(Cc3ccccc3)=NN21 ZINC000009113714 554900918 /nfs/dbraw/zinc/90/09/18/554900918.db2.gz XKUHPSYTPHTRLB-JTTMBOACSA-N 0 0 493.567 5.691 50 10 JKCARN CCn1c(-c2ccc(-c3ccccc3)cc2)cnc1SCC(=O)Nc1ccc(C(N)=O)cc1 ZINC000009126696 554920829 /nfs/dbraw/zinc/92/08/29/554920829.db2.gz USTGOLNHBBTBGC-UHFFFAOYSA-N 0 0 456.571 5.067 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C/c3cn(CCOc4ccc(C)cc4)c4ccccc34)C2=N)S1 ZINC000009144467 554936095 /nfs/dbraw/zinc/93/60/95/554936095.db2.gz QDOHTQOXVBPVRG-CXJFQJJYSA-N 0 0 457.559 5.058 50 10 JKCARN CC[C@H](C)c1ccccc1OCCOc1c(Cl)cc(Cl)cc1C=C1SC(=S)NC1=O ZINC000009144520 554936123 /nfs/dbraw/zinc/93/61/23/554936123.db2.gz PRILKHFSIKOYED-JFENUBAZSA-N 0 0 482.454 6.454 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc(OC)c1OCCOc1ccccc1 ZINC000009144678 554936290 /nfs/dbraw/zinc/93/62/90/554936290.db2.gz ALYBRXKLNYEHMC-JCMHNJIXSA-N 0 0 497.594 5.156 50 10 JKCARN CCC(CC)C1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc(Cl)c4C)c3C)C2=N)S1 ZINC000009161427 554950551 /nfs/dbraw/zinc/95/05/51/554950551.db2.gz AEQQWFLVITXJSX-SREDRKHISA-N 0 0 468.026 6.111 50 10 JKCARN CC[C@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S ZINC000009164916 554950809 /nfs/dbraw/zinc/95/08/09/554950809.db2.gz 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ZINC000012546482 556022500 /nfs/dbraw/zinc/02/25/00/556022500.db2.gz DRHFUZVKDDBNGF-UHFFFAOYSA-N 0 0 471.626 6.142 50 10 JKCARN Cc1cc(C(=O)[C@H](C)Sc2nnc(C3CC3)n2-c2ccccc2)c(C)n1-c1ccc(Cl)cc1 ZINC000012546711 556022764 /nfs/dbraw/zinc/02/27/64/556022764.db2.gz RNDGDMRXIYMSPN-SFHVURJKSA-N 0 0 477.033 6.569 50 10 JKCARN Cc1cc(C(=O)COC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)c(C)n1-c1ccc(Cl)cc1 ZINC000012546935 556023481 /nfs/dbraw/zinc/02/34/81/556023481.db2.gz NIYHVVYOVXSYLH-UHFFFAOYSA-N 0 0 497.035 5.196 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(c4ccccc4C)SC3=NC2=O)ccc1OCc1ccccc1 ZINC000015855861 556023968 /nfs/dbraw/zinc/02/39/68/556023968.db2.gz DZYJBGGIMSVTSY-WTPQPOPRSA-N 0 0 482.565 5.250 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(O[C@@H](C)c4ccccc4)c(OC)c3)C2=N)S1 ZINC000015855908 556023973 /nfs/dbraw/zinc/02/39/73/556023973.db2.gz XNBNCGOFVAVVRI-QVBGLLGKSA-N 0 0 462.575 5.645 50 10 JKCARN N=C1/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N=C2SC(Cc3ccccc3)=NN21 ZINC000015855808 556023994 /nfs/dbraw/zinc/02/39/94/556023994.db2.gz KJCOASQZIDDFJN-ZKNSXIRRSA-N 0 0 452.539 5.127 50 10 JKCARN O=C1/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)SC(=S)N1Cc1ccccc1 ZINC000015856218 556024171 /nfs/dbraw/zinc/02/41/71/556024171.db2.gz SIVIEPDSZHAWPU-LPYMAVHISA-N 0 0 480.542 5.714 50 10 JKCARN O=C1/C(=C\c2cc([N+](=O)[O-])ccc2OCCCOc2ccccc2)SC(=S)N1c1ccccc1 ZINC000015856308 556024184 /nfs/dbraw/zinc/02/41/84/556024184.db2.gz VGVPHBVAXPIWHX-HAVVHWLPSA-N 0 0 492.578 5.849 50 10 JKCARN COc1ccccc1OCCCOc1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1 ZINC000015857102 556024660 /nfs/dbraw/zinc/02/46/60/556024660.db2.gz PMFJBNLZIPBXJO-HKOYGPOVSA-N 0 0 477.607 5.949 50 10 JKCARN COc1cccc(OCCCOc2cccc(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)c2)c1 ZINC000015857222 556024861 /nfs/dbraw/zinc/02/48/61/556024861.db2.gz IOYGVRCOKWHSBM-KOEQRZSOSA-N 0 0 491.634 5.945 50 10 JKCARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCCOc1cc(C)ccc1C(C)C ZINC000015857178 556024914 /nfs/dbraw/zinc/02/49/14/556024914.db2.gz AIGFJFUIHCUGJU-HZHRSRAPSA-N 0 0 471.644 5.854 50 10 JKCARN CC(=O)c1ccc(N(C(=O)c2ccc(-n3c(C)ccc3C)cc2)c2nc3ccccc3s2)cc1 ZINC000012549113 556028232 /nfs/dbraw/zinc/02/82/32/556028232.db2.gz FRFZCVSZGDFUIJ-UHFFFAOYSA-N 0 0 465.578 6.885 50 10 JKCARN CCN(CC)c1ccc([C@@H]2NC(=O)N=C(c3ccccc3)C2c2nc3ccccc3s2)cc1 ZINC000012559611 556050287 /nfs/dbraw/zinc/05/02/87/556050287.db2.gz FHHAQDJZQHFQBT-VWLOTQADSA-N 0 0 454.599 6.065 50 10 JKCARN CC(=O)Nc1ccc(-n2c(CCC(=O)NCCCOC(C)C)ccc2-c2ccc(F)cc2)cc1 ZINC000023426519 556053890 /nfs/dbraw/zinc/05/38/90/556053890.db2.gz GKFUTBZAFBMJFF-UHFFFAOYSA-N 0 0 465.569 5.106 50 10 JKCARN CCCC[C@H](CC)CNC(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)nc2ccccc21 ZINC000023428325 556054684 /nfs/dbraw/zinc/05/46/84/556054684.db2.gz QHIKYHROCKCYHW-QFIPXVFZSA-N 0 0 474.649 5.516 50 10 JKCARN Cc1ccccc1N1CCN(C2=NC(=O)/C(=C\c3ccccc3OCc3ccccc3)S2)CC1 ZINC000012563228 556057986 /nfs/dbraw/zinc/05/79/86/556057986.db2.gz BTCTZDBSLZKKAA-LGUFXXKBSA-N 0 0 469.610 5.367 50 10 JKCARN CC(=O)Nc1ccc(-n2c(CCC(=O)N3C[C@@H](C)C[C@H](C)C3)ccc2-c2ccc(F)cc2)cc1 ZINC000023436055 556058202 /nfs/dbraw/zinc/05/82/02/556058202.db2.gz KANAXTDUDVKHPC-PMACEKPBSA-N 0 0 461.581 5.679 50 10 JKCARN O=C(CN(Cc1ccccc1)Cc1ccccc1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000012565519 556062775 /nfs/dbraw/zinc/06/27/75/556062775.db2.gz UBDHGZYZUPKPIK-UHFFFAOYSA-N 0 0 460.533 5.103 50 10 JKCARN Cc1cc(C(=O)CSc2nc3ccccc3n2C)c(C)n1-c1ccc(Br)cc1 ZINC000012565746 556063267 /nfs/dbraw/zinc/06/32/67/556063267.db2.gz BMHQKBMVKVMFJP-UHFFFAOYSA-N 0 0 454.393 5.718 50 10 JKCARN Nc1ccc(CCNC(=O)c2ccc(-c3cc(-c4cccc(C(F)(F)F)c4)n[nH]3)cc2)cc1 ZINC000023451809 556066276 /nfs/dbraw/zinc/06/62/76/556066276.db2.gz LLZXAGLLUHUBRI-UHFFFAOYSA-N 0 0 450.464 5.317 50 10 JKCARN Nc1ccc(CCNC(=O)c2ccc(-c3cc(-c4ccc(N5CCCCC5)cc4)n[nH]3)cc2)cc1 ZINC000023454070 556067123 /nfs/dbraw/zinc/06/71/23/556067123.db2.gz ZARQRXFPTRWFOK-UHFFFAOYSA-N 0 0 465.601 5.289 50 10 JKCARN CCOC(=O)c1ccc(-c2ccc(/C=C3/C=C(c4ccccc4)N(c4ccc(C)c(C)c4)C3=O)o2)cc1 ZINC000015932696 556071450 /nfs/dbraw/zinc/07/14/50/556071450.db2.gz INEXXPKNGAJEHB-XHPQRKPJSA-N 0 0 489.571 7.211 50 10 JKCARN COc1ccc(N2CCN(c3cc(C(=O)NCCCCc4ccccc4)c4ccccc4n3)CC2)cc1 ZINC000023462528 556073224 /nfs/dbraw/zinc/07/32/24/556073224.db2.gz TVPZUPVSUPMQBD-UHFFFAOYSA-N 0 0 494.639 5.323 50 10 JKCARN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(C)c2O)N3)C1 ZINC000015946089 556082539 /nfs/dbraw/zinc/08/25/39/556082539.db2.gz HDXOSNRDHDCQMA-HXPMCKFVSA-N 0 0 463.441 6.495 50 10 JKCARN Cc1cc(/C=C2\C(=O)Nc3cc(Cl)ccc32)c(C)n1-c1ccc(-c2nnc3n2CCCCC3)cc1 ZINC000012589168 556085592 /nfs/dbraw/zinc/08/55/92/556085592.db2.gz HNGJWFCPXBMNGM-IWIPYMOSSA-N 0 0 484.003 6.225 50 10 JKCARN CN(C)c1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cccc(F)c2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000012599720 556089616 /nfs/dbraw/zinc/08/96/16/556089616.db2.gz WZSLSMLGMYMSRQ-DIVIVVFHSA-N 0 0 496.630 6.395 50 10 JKCARN Cc1cc(C(=O)CSc2nnc(-c3ccccc3)o2)c(C)n1-c1ccc(Br)cc1 ZINC000015982207 556100504 /nfs/dbraw/zinc/10/05/04/556100504.db2.gz WEHLPHZEXMDRSI-UHFFFAOYSA-N 0 0 468.376 5.882 50 10 JKCARN O=C(c1ccc(F)cc1)[C@@H]1[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@H]2c3ccccc3C=NN21 ZINC000015998872 556104010 /nfs/dbraw/zinc/10/40/10/556104010.db2.gz JFBRTGRVLAIKJV-OHSXHVKISA-N 0 0 490.490 5.224 50 10 JKCARN CC(=O)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12 ZINC000016000257 556104682 /nfs/dbraw/zinc/10/46/82/556104682.db2.gz RCBSKFGSQDRGLD-CCDWMCETSA-N 0 0 453.925 5.362 50 10 JKCARN CCOc1ccccc1[C@@H]1[C@H](C(C)=O)N2c3ccc(F)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O ZINC000016000302 556104902 /nfs/dbraw/zinc/10/49/02/556104902.db2.gz ZYIITSFJYWTWLV-VJGNERBWSA-N 0 0 481.523 5.247 50 10 JKCARN CC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12 ZINC000016000416 556104969 /nfs/dbraw/zinc/10/49/69/556104969.db2.gz IMTRWDSSHNCHHV-CCDWMCETSA-N 0 0 453.925 5.362 50 10 JKCARN COc1ccc([C@@H]2[C@@H](C(C)=O)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1 ZINC000016000871 556105671 /nfs/dbraw/zinc/10/56/71/556105671.db2.gz UZCBOFZEMOLVPC-JIMJEQGWSA-N 0 0 483.951 5.371 50 10 JKCARN O=C(c1cccs1)[C@@H]1[C@@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21 ZINC000016000853 556105723 /nfs/dbraw/zinc/10/57/23/556105723.db2.gz PHWPQTSGZBHLSB-GVAUOCQISA-N 0 0 477.541 5.657 50 10 JKCARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12 ZINC000016007097 556107605 /nfs/dbraw/zinc/10/76/05/556107605.db2.gz OZBUWUCMKVRRFD-NXCFDTQHSA-N 0 0 479.551 5.874 50 10 JKCARN CCOC(=O)[C@@H]1[C@@H](c2ccccc2OCC)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21 ZINC000016007430 556107965 /nfs/dbraw/zinc/10/79/65/556107965.db2.gz SUMXYCURLOGNBG-VJGNERBWSA-N 0 0 493.559 5.082 50 10 JKCARN CC(=O)[C@@H]1[C@H](c2ccc(C)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12 ZINC000016033681 556117668 /nfs/dbraw/zinc/11/76/68/556117668.db2.gz QLFPNAWQGVLPOU-KKUQBAQOSA-N 0 0 467.952 5.671 50 10 JKCARN CC(C)(C)C(=O)[C@@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N21 ZINC000016033717 556118099 /nfs/dbraw/zinc/11/80/99/556118099.db2.gz QXHJQBLRKOYXPX-SDHOMARFSA-N 0 0 496.994 5.784 50 10 JKCARN CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(F)cc1)N1CCOCC1)c(O)c1ccccc21 ZINC000024102784 556121643 /nfs/dbraw/zinc/12/16/43/556121643.db2.gz JSMIYSANCKIMND-DEOSSOPVSA-N 0 0 463.505 5.337 50 10 JKCARN CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 ZINC000016043037 556122519 /nfs/dbraw/zinc/12/25/19/556122519.db2.gz JVVADJZDSMGGOB-YJTSDRCLSA-N 0 0 476.617 5.170 50 10 biogenic JKCARN CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)cc1 ZINC000016042977 556122568 /nfs/dbraw/zinc/12/25/68/556122568.db2.gz VUKJILLDBZDVEJ-MZTLHNGDSA-N 0 0 474.689 6.564 50 10 biogenic,in-vitro JKCARN CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 ZINC000016043038 556122596 /nfs/dbraw/zinc/12/25/96/556122596.db2.gz JVVADJZDSMGGOB-CBKATNNLSA-N 0 0 476.617 5.170 50 10 biogenic,in-vitro JKCARN Cc1ccccc1Cn1cc(/C=C2/C(=N)N3N=C(c4cccs4)SC3=NC2=O)c2ccccc21 ZINC000016213370 556129334 /nfs/dbraw/zinc/12/93/34/556129334.db2.gz DQXZGMBXYDCVSO-KZVRHOHFSA-N 0 0 481.606 5.727 50 10 JKCARN Cc1cc(C(=O)CSc2nnc([C@H](C)Oc3ccc(F)cc3)o2)c(C)n1-c1cccc(F)c1 ZINC000024647730 556143725 /nfs/dbraw/zinc/14/37/25/556143725.db2.gz VNKZWXVEOFECMA-INIZCTEOSA-N 0 0 469.513 5.870 50 10 JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1C ZINC000016713852 556155074 /nfs/dbraw/zinc/15/50/74/556155074.db2.gz UFRURHGMTAXUND-UCQKPKSFSA-N 0 0 487.606 5.851 50 10 JKCARN CN(C)c1ccc([C@@H](CNC(=O)c2c(F)cccc2Cl)N2CCc3ccccc3C2)cc1 ZINC000016914177 556177908 /nfs/dbraw/zinc/17/79/08/556177908.db2.gz KHAXQMLMJLVLIC-XMMPIXPASA-N 0 0 451.973 5.075 50 10 JKCARN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(Br)cc2)N2CCc3ccccc32)cc1 ZINC000016914312 556178199 /nfs/dbraw/zinc/17/81/99/556178199.db2.gz JMOAZJMLRBYTSD-XMMPIXPASA-N 0 0 464.407 5.049 50 10 JKCARN COc1ccc(CNC(=O)CCc2ccc(-c3ccc(Cl)cc3)n2-c2ccc(OC)cc2)cc1 ZINC000025142264 556181254 /nfs/dbraw/zinc/18/12/54/556181254.db2.gz AJXLSGNYCVAVPV-UHFFFAOYSA-N 0 0 474.988 6.064 50 10 JKCARN COc1ccc(-n2c(CCC(=O)N3CCc4ccccc4C3)ccc2-c2ccc(Cl)cc2)cc1 ZINC000025145265 556183928 /nfs/dbraw/zinc/18/39/28/556183928.db2.gz IQPKIVFAZMEPTG-UHFFFAOYSA-N 0 0 471.000 6.324 50 10 JKCARN CC(=O)Nc1ccc(-n2c(CCC(=O)NCc3ccc(C)c(C)c3)ccc2-c2ccc(F)cc2)cc1 ZINC000025145898 556184376 /nfs/dbraw/zinc/18/43/76/556184376.db2.gz CWLFXDVUZZXDSY-UHFFFAOYSA-N 0 0 483.587 6.108 50 10 JKCARN CC[C@H](NC(=O)CCc1ccc(-c2ccc(F)cc2)n1-c1ccc(NC(C)=O)cc1)c1ccccc1 ZINC000025146768 556185253 /nfs/dbraw/zinc/18/52/53/556185253.db2.gz OXYLGRCCRVZZNO-NDEPHWFRSA-N 0 0 483.587 6.442 50 10 JKCARN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCC(=O)Nc2cccc(C(F)(F)F)c2)C1=O ZINC000013017301 556209330 /nfs/dbraw/zinc/20/93/30/556209330.db2.gz VNUAGAHCFWAGSK-JGEPBQDUSA-N 0 0 476.545 5.882 50 10 JKCARN Cc1c(N2C(=O)/C(=C\c3ccc(-c4ccc(C)cc4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000017051780 556212905 /nfs/dbraw/zinc/21/29/05/556212905.db2.gz UBIRXNXBZYRJRA-PXLXIMEGSA-N 0 0 487.606 5.459 50 10 JKCARN CN(C)c1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000025578219 556224016 /nfs/dbraw/zinc/22/40/16/556224016.db2.gz MGJJXFGSBNOHAP-IXCJQBJRSA-N 0 0 488.418 7.455 50 10 JKCARN O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC(=S)N1C1CCCCC1 ZINC000025581222 556225246 /nfs/dbraw/zinc/22/52/46/556225246.db2.gz BWCSRIKDMRDVRY-PXLXIMEGSA-N 0 0 463.603 6.212 50 10 JKCARN CCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S ZINC000025581325 556225280 /nfs/dbraw/zinc/22/52/80/556225280.db2.gz CBQJISXTOFYPCV-CJLVFECKSA-N 0 0 482.074 6.974 50 10 JKCARN C[C@H](c1ccccc1)N1C(=O)/C(=C2\c3ccccc3N(Cc3ccccc3)C2=O)SC1=S ZINC000025581019 556225292 /nfs/dbraw/zinc/22/52/92/556225292.db2.gz XCANHBAVYHKNLM-LBNMDVIHSA-N 0 0 456.592 5.566 50 10 JKCARN O=C(COc1ccccc1)N[C@H](Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl ZINC000025586255 556226760 /nfs/dbraw/zinc/22/67/60/556226760.db2.gz CBJMOHMLEGRGAN-GHFCYRQVSA-N 0 0 477.779 6.405 50 10 JKCARN Cc1cc(C(=O)COC(=O)c2ccccc2SCC(=O)NC(C)C)c(C)n1-c1ccc(C)cc1 ZINC000013038092 556234577 /nfs/dbraw/zinc/23/45/77/556234577.db2.gz LQHDIVDXZCMORP-UHFFFAOYSA-N 0 0 478.614 5.059 50 10 JKCARN Cc1cc(C(=O)COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)c(C)n1-c1ccc(C)cc1 ZINC000013038137 556235136 /nfs/dbraw/zinc/23/51/36/556235136.db2.gz ATHNIYYSXQXKAB-UHFFFAOYSA-N 0 0 479.939 5.729 50 10 JKCARN CC(=O)N(c1nc(C=C2SC(Nc3ccc(C)cc3)=NC2=O)cs1)c1c(C)cccc1C ZINC000013038119 556235152 /nfs/dbraw/zinc/23/51/52/556235152.db2.gz DPLLXHDFHYTUQR-NDENLUEZSA-N 0 0 462.600 5.835 50 10 JKCARN Oc1ccc(Br)cc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025901685 556238328 /nfs/dbraw/zinc/23/83/28/556238328.db2.gz SMXFFUBYUKAKJJ-ZEQKJWHPSA-N 0 0 471.354 6.550 50 10 JKCARN COc1cc(C=C2SC(Nc3cc(C)ccc3C)=NC2=O)ccc1OC(=O)c1ccc(F)cc1 ZINC000013039184 556239456 /nfs/dbraw/zinc/23/94/56/556239456.db2.gz VZRYKQHDMPLEKL-UCQKPKSFSA-N 0 0 476.529 5.753 50 10 JKCARN Cc1cc(C(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(C)c(C)c2)c(C)n1-c1ccccc1 ZINC000013039628 556240629 /nfs/dbraw/zinc/24/06/29/556240629.db2.gz WJUDVAPZOHTFRR-UHFFFAOYSA-N 0 0 476.598 5.378 50 10 JKCARN COc1ccc(C)cc1NC(=O)c1cc2ccccc2c(C[N@@H+]2CCC[C@@H]2c2cccs2)c1[O-] ZINC000013061504 556256902 /nfs/dbraw/zinc/25/69/02/556256902.db2.gz HNEZKVXFRRCPBN-XMMPIXPASA-N 0 0 472.610 6.513 50 10 JKCARN CCOc1cc(/C=C2\C(=N)N3N=C(CC)SC3=NC2=O)ccc1OCc1ccccc1Cl ZINC000026608602 556258039 /nfs/dbraw/zinc/25/80/39/556258039.db2.gz HSSOHLHFTGYGDQ-UXMLFEQVSA-N 0 0 468.966 5.347 50 10 JKCARN Cc1ccc(OCCCOc2ccc(/C=C3\C(=N)N4C(c5ccccc5)=CSC4=NC3=O)cc2)cc1 ZINC000026608058 556258081 /nfs/dbraw/zinc/25/80/81/556258081.db2.gz CPJVIBLOJZOUQL-FMSSAWJPSA-N 0 0 495.604 6.147 50 10 JKCARN CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=N)N4N=C(c5ccc(C)cc5)SC4=NC3=O)o2)cc1 ZINC000026675849 556258809 /nfs/dbraw/zinc/25/88/09/556258809.db2.gz UJQUQIDMJWKQGS-FLNQGOITSA-N 0 0 484.537 5.099 50 10 JKCARN COc1cc(C=C2SC(Nc3ccccc3)=NC2=O)ccc1OC(=O)c1ccccc1Cl ZINC000013063231 556259567 /nfs/dbraw/zinc/25/95/67/556259567.db2.gz VNZQYPVQDVYELJ-STZFKDTASA-N 0 0 464.930 5.650 50 10 JKCARN Cc1cc(C(=O)CN2C(=O)N[C@](CC(C)C)(c3ccccc3)C2=O)c(C)n1-c1ccc(C(C)C)cc1 ZINC000013068883 556265315 /nfs/dbraw/zinc/26/53/15/556265315.db2.gz KNXPGTMAMMWLEQ-SSEXGKCCSA-N 0 0 485.628 5.894 50 10 JKCARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000013069680 556266484 /nfs/dbraw/zinc/26/64/84/556266484.db2.gz ODKCLLJHNBVSMY-NPMABZOXSA-N 0 0 462.377 5.084 50 10 JKCARN C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S ZINC000026965505 556267209 /nfs/dbraw/zinc/26/72/09/556267209.db2.gz WJSRQZAGFZOSEZ-ZXOFLVKFSA-N 0 0 470.413 6.672 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000026965627 556267229 /nfs/dbraw/zinc/26/72/29/556267229.db2.gz IXKRBOYNPCJUSL-PZLPMSIKSA-N 0 0 491.638 5.318 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCOC)C2=O)cc1 ZINC000026967928 556267844 /nfs/dbraw/zinc/26/78/44/556267844.db2.gz NJDQDYOOUAHSFH-JWGURIENSA-N 0 0 479.627 5.176 50 10 JKCARN CCN1C(=O)/C(=C/c2ccc(O[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)cc2)SC1=S ZINC000026967372 556267918 /nfs/dbraw/zinc/26/79/18/556267918.db2.gz ZPESMQOFKOQROS-OOXMNIKJSA-N 0 0 495.881 5.145 50 10 JKCARN CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)cc2)cc1 ZINC000027015534 556268183 /nfs/dbraw/zinc/26/81/83/556268183.db2.gz ZMLIYQRPASELQH-JHRFGPFWSA-N 0 0 481.639 5.584 50 10 JKCARN CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S ZINC000027018181 556269611 /nfs/dbraw/zinc/26/96/11/556269611.db2.gz GEULNPJBSGISBC-JWGURIENSA-N 0 0 492.626 6.229 50 10 JKCARN CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S ZINC000027018136 556269650 /nfs/dbraw/zinc/26/96/50/556269650.db2.gz LOVIQUAJYRQKBG-BWAHOGKJSA-N 0 0 483.662 7.084 50 10 JKCARN CCCCCOc1ccc(/C=C2\SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1OC ZINC000027019217 556269960 /nfs/dbraw/zinc/26/99/60/556269960.db2.gz SCTUAMXWYDJPLW-PLRJNAJWSA-N 0 0 479.646 5.052 50 10 JKCARN Cc1ccc(C(=O)[C@@H](NC(=O)c2cccs2)Nc2ccc(N=Nc3ccccc3)cc2)cc1 ZINC000027019461 556270144 /nfs/dbraw/zinc/27/01/44/556270144.db2.gz LOFSCLSVWZEAPM-CHJUCYJUSA-N 0 0 454.555 6.523 50 10 JKCARN CN(C)c1ccc(/C=C2\N=C(c3ccccc3F)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000027471363 556279337 /nfs/dbraw/zinc/27/93/37/556279337.db2.gz XPRISPMTZSVXLP-JCMHNJIXSA-N 0 0 464.338 5.489 50 10 JKCARN CCCCOc1ccc(C2=N/C(=C\c3ccc(N(C)C)cc3)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000027470556 556279419 /nfs/dbraw/zinc/27/94/19/556279419.db2.gz SCSTUKFNWAWCNF-OOAXWGSJSA-N 0 0 469.585 5.775 50 10 JKCARN Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C=C2c2ccccc2)c1 ZINC000027519408 556282403 /nfs/dbraw/zinc/28/24/03/556282403.db2.gz UDJAGTJPKMKCMP-RCCKNPSSSA-N 0 0 472.371 8.033 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C=C(c2ccccc2)N1c1cccc(O)c1 ZINC000027519411 556282447 /nfs/dbraw/zinc/28/24/47/556282447.db2.gz HDVDFDFGVBMPGP-CPNJWEJPSA-N 0 0 474.343 7.430 50 10 JKCARN COc1ccc(C=C2C=C(c3ccccc3)N(c3cccc(C(C)=O)c3)C2=O)cc1Br ZINC000027519462 556282692 /nfs/dbraw/zinc/28/26/92/556282692.db2.gz OKIUULHBASLCTQ-FYJGNVAPSA-N 0 0 474.354 6.132 50 10 JKCARN CCCC(=O)N[C@@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl ZINC000018067660 556283110 /nfs/dbraw/zinc/28/31/10/556283110.db2.gz ULTCHVCSGSYBFV-QUNNOBFSSA-N 0 0 472.829 6.001 50 10 JKCARN Cc1cc(I)ccc1N1C(=O)/C(=C\c2ccccc2)N=C1c1ccccc1 ZINC000027520523 556283364 /nfs/dbraw/zinc/28/33/64/556283364.db2.gz SHBZUYAZLZOGDP-HMMYKYKNSA-N 0 0 464.306 5.434 50 10 JKCARN Cc1ccc(NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2Br)c(C)c1 ZINC000027520810 556283668 /nfs/dbraw/zinc/28/36/68/556283668.db2.gz JFWIWEAHXCMNAU-LFVJCYFKSA-N 0 0 492.417 5.542 50 10 JKCARN CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2F)C(=O)Nc2ccc(F)c(Cl)c2)cc1 ZINC000027521033 556283928 /nfs/dbraw/zinc/28/39/28/556283928.db2.gz YSXNFBJHSYRENK-XKZIYDEJSA-N 0 0 455.892 5.094 50 10 JKCARN COc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(Cl)c(C)c3)C2=O)cc1OC ZINC000027521564 556284687 /nfs/dbraw/zinc/28/46/87/556284687.db2.gz NASLDTRUAZNWNL-BKUYFWCQSA-N 0 0 467.352 6.154 50 10 JKCARN COc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc(OC)c1OC ZINC000027521700 556285145 /nfs/dbraw/zinc/28/51/45/556285145.db2.gz CIGSBXDLOZFUAK-ODLFYWEKSA-N 0 0 493.903 5.109 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3cc(Cl)ccc3OCCOc3ccc(C)c(C)c3)C2=N)S1 ZINC000027531184 556291742 /nfs/dbraw/zinc/29/17/42/556291742.db2.gz YJYDKWIJVIFOKK-VZKFJVGXSA-N 0 0 482.993 5.444 50 10 JKCARN Cc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)c(C)n1-c1ccccc1 ZINC000013096945 556292346 /nfs/dbraw/zinc/29/23/46/556292346.db2.gz VMRPLRVCVGXLCK-UHFFFAOYSA-N 0 0 467.569 6.818 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000027531815 556292503 /nfs/dbraw/zinc/29/25/03/556292503.db2.gz SIGHFWGPZJEVMO-QGOAFFKASA-N 0 0 494.432 5.137 50 10 JKCARN Cc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)cc2)cc1C ZINC000027533817 556293614 /nfs/dbraw/zinc/29/36/14/556293614.db2.gz FQKJMQOCUJVOKG-TUKHXMGSSA-N 0 0 462.575 5.036 50 10 JKCARN COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)cc1OC ZINC000027534724 556294179 /nfs/dbraw/zinc/29/41/79/556294179.db2.gz APHBWWBVVANIKR-KGENOOAVSA-N 0 0 464.974 5.936 50 10 JKCARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OC(C)C)cc3)N=C2C)o1 ZINC000027546648 556294505 /nfs/dbraw/zinc/29/45/05/556294505.db2.gz XLKQIPMAOLSGEY-HMAPJEAMSA-N 0 0 489.484 5.235 50 10 JKCARN Cc1ccc(C2=NN3C(=NC(=O)/C(=C\c4cn(Cc5ccccc5F)c5ccccc45)C3=N)S2)cc1 ZINC000027546794 556294599 /nfs/dbraw/zinc/29/45/99/556294599.db2.gz XEHOIPZYAPGJIS-UHSBVEPQSA-N 0 0 493.567 5.805 50 10 JKCARN Cc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)cc1 ZINC000027549293 556295889 /nfs/dbraw/zinc/29/58/89/556295889.db2.gz RFJGITXTXXYRMV-DZMCVATHSA-N 0 0 496.592 5.315 50 10 JKCARN COc1ccccc1N1CC[NH+](Cc2c([O-])c(C(=O)Nc3ccccc3C)cc3ccccc32)CC1 ZINC000013098145 556296809 /nfs/dbraw/zinc/29/68/09/556296809.db2.gz MRHMZFREKKENSH-UHFFFAOYSA-N 0 0 481.596 5.437 50 10 JKCARN Cc1cc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(C)n1-c1ccc(F)cc1 ZINC000013098683 556298040 /nfs/dbraw/zinc/29/80/40/556298040.db2.gz GCIFPCIDZAUOEO-UHFFFAOYSA-N 0 0 488.563 5.512 50 10 JKCARN O=C1c2cccc3cc(Br)cc(c32)C(=O)N1c1ccc(/N=N/c2ccccc2)cc1 ZINC000018178413 556298725 /nfs/dbraw/zinc/29/87/25/556298725.db2.gz LRRSYWKWAXRJEL-CYYJNZCTSA-N 0 0 456.299 6.818 50 10 JKCARN N=C1/C(=C/c2cn(CCCOc3ccccc3Cl)c3ccccc23)C(=O)N=C2SC=CN21 ZINC000027572572 556298882 /nfs/dbraw/zinc/29/88/82/556298882.db2.gz HPSQOFAXJUEKJH-UIBINATQSA-N 0 0 462.962 5.541 50 10 JKCARN COc1ccc(C2=NN(C(=O)c3cccc(Br)c3)[C@@H](c3ccccc3O)C2)cc1 ZINC000027904315 556309493 /nfs/dbraw/zinc/30/94/93/556309493.db2.gz TZZWHOPHVMIFJG-OAQYLSRUSA-N 0 0 451.320 5.155 50 10 JKCARN CCOc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1ccccc1C ZINC000013110903 556312085 /nfs/dbraw/zinc/31/20/85/556312085.db2.gz HGCVJSHSYDCVOT-FKODFALISA-N 0 0 463.559 5.018 50 10 JKCARN COC(=O)c1ccc(-n2c(C)cc(-c3csc(NC(=O)COc4cccc(F)c4)n3)c2C)cc1 ZINC000013116071 556323774 /nfs/dbraw/zinc/32/37/74/556323774.db2.gz RZQXHXQQEVHZSF-UHFFFAOYSA-N 0 0 479.533 5.161 50 10 JKCARN CCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2C)c1 ZINC000028580697 556336025 /nfs/dbraw/zinc/33/60/25/556336025.db2.gz YSTYQEOLSFDFFH-DIBXZPPDSA-N 0 0 462.553 6.134 50 10 JKCARN Cc1cc(C(=O)COC(=O)COc2ccc(Cl)c(C)c2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000013126203 556341296 /nfs/dbraw/zinc/34/12/96/556341296.db2.gz JFJTUFYSZPQGTQ-UHFFFAOYSA-N 0 0 479.882 5.880 50 10 JKCARN CC(C)(C)c1cc(Br)cc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)c1O ZINC000019321229 556341371 /nfs/dbraw/zinc/34/13/71/556341371.db2.gz GLLPAUYZSMFDBH-UHFFFAOYSA-N 0 0 479.462 6.469 50 10 JKCARN O=C(c1ccco1)N1N=C(c2cn(-c3ccccc3)nc2-c2ccccc2)C[C@H]1c1ccccc1O ZINC000013128649 556348364 /nfs/dbraw/zinc/34/83/64/556348364.db2.gz YCMICJQFOCHWMY-VWLOTQADSA-N 0 0 474.520 5.829 50 10 JKCARN COc1ccc(CCn2c(-c3ccc(N(C)C)cc3)nc(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000013129391 556352111 /nfs/dbraw/zinc/35/21/11/556352111.db2.gz SHQPQBCGZPEIHK-UHFFFAOYSA-N 0 0 473.620 7.201 50 10 JKCARN Cc1cc(C(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c(C)n1-c1ccccc1 ZINC000013129471 556352436 /nfs/dbraw/zinc/35/24/36/556352436.db2.gz WPGXCDBRKTYKQY-UHFFFAOYSA-N 0 0 493.485 6.291 50 10 JKCARN COc1cc(C(=O)Nc2nc(-c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)cs2)cc(OC)c1C ZINC000013133738 556359785 /nfs/dbraw/zinc/35/97/85/556359785.db2.gz SWFQGYVRLGEMPX-UHFFFAOYSA-N 0 0 491.569 5.524 50 10 JKCARN CC(C)(C)c1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCCCCC4)c3oc2C(F)(F)F)cc1 ZINC000019789753 556370009 /nfs/dbraw/zinc/37/00/09/556370009.db2.gz JWQGTYYCCAZGGT-UHFFFAOYSA-N 0 0 489.534 6.983 50 10 biogenic JKCARN Cc1ccc(Sc2ccc(/C=C3/C(=N)N4N=C(C5CCCCC5)SC4=NC3=O)o2)cc1 ZINC000030721687 556370632 /nfs/dbraw/zinc/37/06/32/556370632.db2.gz AWMBKYTYDOCJPR-PCHQCWAOSA-N 0 0 450.589 5.939 50 10 JKCARN CCCC[NH+](CCCC)Cc1c([O-])ccc2c(=O)c(Oc3ccc(CC)cc3)c(C(F)(F)F)oc21 ZINC000019793039 556371810 /nfs/dbraw/zinc/37/18/10/556371810.db2.gz WPWKIPBAQUAOCR-UHFFFAOYSA-N 0 0 491.550 7.274 50 10 JKCARN C[C@@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc21 ZINC000019793013 556371824 /nfs/dbraw/zinc/37/18/24/556371824.db2.gz YQWZTCGFLUUJHC-CYBMUJFWSA-N 0 0 467.871 6.338 50 10 JKCARN CCCC[N@H+](CC)Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc21 ZINC000019793020 556371977 /nfs/dbraw/zinc/37/19/77/556371977.db2.gz UIIFGGHVIXSNQL-UHFFFAOYSA-N 0 0 469.887 6.585 50 10 JKCARN CCC[NH+](CCC)Cc1c([O-])ccc2c(=O)c(Oc3ccc(OC)cc3)c(C(F)(F)F)oc21 ZINC000019793064 556372188 /nfs/dbraw/zinc/37/21/88/556372188.db2.gz QCCOOMQHZQMSND-UHFFFAOYSA-N 0 0 465.468 5.940 50 10 JKCARN CCc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@H+](C)Cc4ccccc4)c3oc2C(F)(F)F)cc1 ZINC000019793048 556372314 /nfs/dbraw/zinc/37/23/14/556372314.db2.gz JXTNAWIJBBZHHU-UHFFFAOYSA-N 0 0 483.486 6.504 50 10 JKCARN Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(C[N@H+]4CCCC[C@H]4C)c3oc2C(F)(F)F)c1 ZINC000019793123 556372566 /nfs/dbraw/zinc/37/25/66/556372566.db2.gz LOOZGJCZWCZSAN-MRXNPFEDSA-N 0 0 461.480 6.301 50 10 JKCARN Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(C[N@H+]4CCCC[C@@H]4C)c3oc2C(F)(F)F)c1 ZINC000019793124 556372639 /nfs/dbraw/zinc/37/26/39/556372639.db2.gz LOOZGJCZWCZSAN-INIZCTEOSA-N 0 0 461.480 6.301 50 10 JKCARN Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(C[N@@H+](C)C4CCCCC4)c3oc2C(F)(F)F)c1 ZINC000019793129 556372727 /nfs/dbraw/zinc/37/27/27/556372727.db2.gz SATHWKXEJJAURU-UHFFFAOYSA-N 0 0 475.507 6.691 50 10 JKCARN CCCc1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCCCC4)c3oc2C(F)(F)F)cc1 ZINC000019793905 556373445 /nfs/dbraw/zinc/37/34/45/556373445.db2.gz AGVPNKMSFICBPV-UHFFFAOYSA-N 0 0 461.480 6.248 50 10 JKCARN N=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C(=O)N=C2SC(c3ccccc3Cl)=NN21 ZINC000030904761 556387650 /nfs/dbraw/zinc/38/76/50/556387650.db2.gz MBUXLPNXRXKFRU-HFUGBDTNSA-N 0 0 467.337 5.921 50 10 JKCARN N=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N=C2SC(CCC3CCCCC3)=NN21 ZINC000031952143 556412019 /nfs/dbraw/zinc/41/20/19/556412019.db2.gz QWLOAUDVZPXCMX-ZQFCNSAKSA-N 0 0 477.546 5.834 50 10 JKCARN N=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N=C2SN=C(SCc3ccccc3)N21 ZINC000031944894 556412040 /nfs/dbraw/zinc/41/20/40/556412040.db2.gz JJZDFSNMYHZUBK-FZAWDKCWSA-N 0 0 489.538 5.365 50 10 JKCARN N=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N=C2SC(Cc3ccc(Cl)cc3)=NN21 ZINC000031973707 556412273 /nfs/dbraw/zinc/41/22/73/556412273.db2.gz FSYKVAQGPCQPPE-JLFKZYKSSA-N 0 0 491.916 5.370 50 10 JKCARN O=C1/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)SC(=S)N1Cc1cccnc1 ZINC000032111789 556420489 /nfs/dbraw/zinc/42/04/89/556420489.db2.gz BNOZBROKSKAWAO-NHDPSOOVSA-N 0 0 497.985 5.624 50 10 JKCARN O=S(=O)(Nc1cccc2ccccc21)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc(Cl)c1)N2 ZINC000032180793 556433174 /nfs/dbraw/zinc/43/31/74/556433174.db2.gz LNKCOCDJCYZCEU-PRVBGKCFSA-N 0 0 487.024 7.121 50 10 JKCARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000032193802 556433396 /nfs/dbraw/zinc/43/33/96/556433396.db2.gz MEPZRTAYTIAGIG-PDGQHHTCSA-N 0 0 452.264 5.423 50 10 JKCARN Cc1c(N2C(=O)/C(=C\c3ccc(-c4cccc(F)c4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000032593976 556448127 /nfs/dbraw/zinc/44/81/27/556448127.db2.gz YJHRWEDFUAROMN-KGENOOAVSA-N 0 0 491.569 5.289 50 10 JKCARN Nc1c(C(=O)c2ccc([N+](=O)[O-])cc2)sc(Nc2ccccc2)c1-c1nc2ccccc2[nH]1 ZINC000008636808 562948438 /nfs/dbraw/zinc/94/84/38/562948438.db2.gz JSAJYTQOVMMJKX-UHFFFAOYSA-N 0 0 455.499 5.756 50 10 JKCARN Cc1c(N2C(=O)/C(=C\c3cccc4ccccc34)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000008670182 562949131 /nfs/dbraw/zinc/94/91/31/562949131.db2.gz HMDLKJPYWBLNIT-RCCKNPSSSA-N 0 0 457.580 5.043 50 10 JKCARN Cc1ccc(C2=N[C@H](c3ccc(Br)cc3)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053362867 569588275 /nfs/dbraw/zinc/58/82/75/569588275.db2.gz IPAMGTDYJTVOEK-GMAHTHKFSA-N 0 0 455.783 6.339 50 10 JKCARN Oc1ccc(Cl)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000053363271 569588279 /nfs/dbraw/zinc/58/82/79/569588279.db2.gz LNGMKWBKWIUQDO-WMZHIEFXSA-N 0 0 485.765 5.759 50 10 JKCARN COC(=O)c1ccc([C@H]2N=C(c3cccc(OC)c3)C[C@H](c3ccc(Cl)cc3O)N2)cc1 ZINC000053363507 569588356 /nfs/dbraw/zinc/58/83/56/569588356.db2.gz LWBZOVNYJODRNJ-VWNXMTODSA-N 0 0 450.922 5.063 50 10 JKCARN COc1ccc([C@H]2N=C(c3cccc(OC)c3)C[C@H](c3cc(Br)ccc3O)N2)cc1 ZINC000053363321 569588364 /nfs/dbraw/zinc/58/83/64/569588364.db2.gz ZKOUYPLEYKQGGI-VWNXMTODSA-N 0 0 467.363 5.394 50 10 JKCARN COC(=O)c1ccc([C@H]2N=C(c3cccc(OC)c3)C[C@@H](c3ccc(Cl)cc3O)N2)cc1 ZINC000053363509 569588380 /nfs/dbraw/zinc/58/83/80/569588380.db2.gz LWBZOVNYJODRNJ-UPVQGACJSA-N 0 0 450.922 5.063 50 10 JKCARN CCOc1cccc([C@H]2CC(c3cccc(Br)c3)=N[C@@H](c3ccc(C)cc3)N2)c1O ZINC000053363392 569588406 /nfs/dbraw/zinc/58/84/06/569588406.db2.gz RLCOBVXXSWUARP-RCZVLFRGSA-N 0 0 465.391 6.084 50 10 JKCARN COc1cccc(C2=N[C@@H](c3ccc(C)cc3)N[C@H](c3cc(Br)ccc3O)C2)c1 ZINC000053363316 569588448 /nfs/dbraw/zinc/58/84/48/569588448.db2.gz LYDWAHURVTVJBN-LADGPHEKSA-N 0 0 451.364 5.694 50 10 JKCARN Oc1ccccc1[C@@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000053363426 569588466 /nfs/dbraw/zinc/58/84/66/569588466.db2.gz LZMUTHATKZQRMT-RBBKRZOGSA-N 0 0 486.207 6.140 50 10 JKCARN CCOc1ccc(C2=N[C@@H](c3ccc(C(=O)OC)cc3)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053363666 569588601 /nfs/dbraw/zinc/58/86/01/569588601.db2.gz FCOHFGLDBKZVQM-UKILVPOCSA-N 0 0 464.949 5.453 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3ccc(C(=O)OC)cc3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053363668 569588609 /nfs/dbraw/zinc/58/86/09/569588609.db2.gz FCOHFGLDBKZVQM-NOZRDPDXSA-N 0 0 464.949 5.453 50 10 JKCARN CCOc1ccc(C2=N[C@@H](c3ccc(C)cc3C)N[C@@H](c3cc(Br)ccc3O)C2)cc1 ZINC000053363811 569588645 /nfs/dbraw/zinc/58/86/45/569588645.db2.gz CZSIQBXZOFSPCO-AOYPEHQESA-N 0 0 479.418 6.393 50 10 JKCARN Oc1ccc(Br)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2cccc(F)c2)N1 ZINC000053363750 569588661 /nfs/dbraw/zinc/58/86/61/569588661.db2.gz MEQJFCICHUNXTM-AUSIDOKSSA-N 0 0 469.310 5.245 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(Cl)cc3)=N[C@@H](c3ccc(Br)cc3)N2)c1O ZINC000053363948 569588663 /nfs/dbraw/zinc/58/86/63/569588663.db2.gz BTXYNUGNNBBHNM-ZJSXRUAMSA-N 0 0 485.809 6.429 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3ccc(Cl)cc3Cl)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053363662 569588664 /nfs/dbraw/zinc/58/86/64/569588664.db2.gz QASVSEXQNJHDAM-UPVQGACJSA-N 0 0 475.803 6.974 50 10 JKCARN Oc1ccc(Br)cc1[C@H]1CC(c2ccc(Cl)cc2)=N[C@@H](c2ccc(F)cc2)N1 ZINC000053363829 569588675 /nfs/dbraw/zinc/58/86/75/569588675.db2.gz XYCSHTDWVFGAKC-IFMALSPDSA-N 0 0 459.746 6.170 50 10 JKCARN COc1cccc(C2=N[C@H](c3cccc(F)c3)N[C@H](c3cc(Br)ccc3O)C2)c1 ZINC000053363722 569588679 /nfs/dbraw/zinc/58/86/79/569588679.db2.gz KSPAAEYMBMOFFQ-GMAHTHKFSA-N 0 0 455.327 5.525 50 10 JKCARN COC(=O)c1ccc([C@H]2N=C(c3ccc(OC)cc3)C[C@@H](c3cc(Cl)ccc3O)N2)cc1 ZINC000053363653 569588702 /nfs/dbraw/zinc/58/87/02/569588702.db2.gz KXSQFFDHZPBBOG-UPVQGACJSA-N 0 0 450.922 5.063 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3cccc(Br)c3)=N[C@H](c3cccc(F)c3)N2)c1O ZINC000053364273 569588798 /nfs/dbraw/zinc/58/87/98/569588798.db2.gz VOZOUERQAQAASW-URXFXBBRSA-N 0 0 469.354 5.915 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(C)cc3)=N[C@@H](c3cc(Br)ccc3OC)N2)c1O ZINC000053364433 569588835 /nfs/dbraw/zinc/58/88/35/569588835.db2.gz QCFGTSVZEBWXSD-ATIYNZHBSA-N 0 0 495.417 6.093 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(C)cc3)=N[C@H](c3ccc(F)c(Br)c3)N2)c1O ZINC000053364430 569588839 /nfs/dbraw/zinc/58/88/39/569588839.db2.gz VTPPQHIXUGRMHP-DHLKQENFSA-N 0 0 483.381 6.223 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3cccc(Br)c3)=N[C@@H](c3cccc(F)c3)N2)c1O ZINC000053364268 569588856 /nfs/dbraw/zinc/58/88/56/569588856.db2.gz VOZOUERQAQAASW-XUZZJYLKSA-N 0 0 469.354 5.915 50 10 JKCARN CCOc1cccc([C@H]2CC(c3cccc(OC)c3)=N[C@@H](c3ccc(F)c(Br)c3)N2)c1O ZINC000053364179 569588897 /nfs/dbraw/zinc/58/88/97/569588897.db2.gz ONAHATDBMZKSMT-RCZVLFRGSA-N 0 0 499.380 5.924 50 10 JKCARN COc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=N[C@@H](c3ccc(F)c(Br)c3)N2)c1O ZINC000053364323 569588909 /nfs/dbraw/zinc/58/89/09/569588909.db2.gz QZOIMVGKAJFLRY-NZQKXSOJSA-N 0 0 489.772 6.178 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(Br)cc3)=N[C@@H](c3ccccc3C)N2)c1O ZINC000053364916 569588978 /nfs/dbraw/zinc/58/89/78/569588978.db2.gz AJEZXYSKDXAOHQ-WIOPSUGQSA-N 0 0 465.391 6.084 50 10 JKCARN CCc1ccc(C2=N[C@@H](c3ccc(Cl)cc3Cl)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053364572 569588981 /nfs/dbraw/zinc/58/89/81/569588981.db2.gz HDQSRKCAOAOFCZ-ISKFKSNPSA-N 0 0 459.804 7.137 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(Br)cc3)=N[C@@H](c3ccccc3C)N2)c1O ZINC000053364911 569589010 /nfs/dbraw/zinc/58/90/10/569589010.db2.gz AJEZXYSKDXAOHQ-RCZVLFRGSA-N 0 0 465.391 6.084 50 10 JKCARN COc1ccc(C2=N[C@@H](c3ccc(F)c(Br)c3)N[C@H](c3ccccc3O)C2)cc1 ZINC000053364828 569589052 /nfs/dbraw/zinc/58/90/52/569589052.db2.gz OQTGYTADIWWNBC-JTHBVZDNSA-N 0 0 455.327 5.525 50 10 JKCARN COc1ccc(OC)c([C@@H]2N=C(c3ccc(C)cc3)C[C@@H](c3cc(Br)ccc3O)N2)c1 ZINC000053365008 569589114 /nfs/dbraw/zinc/58/91/14/569589114.db2.gz DTFGLVSFNPKUGM-WIOPSUGQSA-N 0 0 481.390 5.703 50 10 JKCARN COc1ccc(OC)c([C@@H]2N=C(c3ccc(C)cc3)C[C@H](c3cc(Br)ccc3O)N2)c1 ZINC000053365005 569589129 /nfs/dbraw/zinc/58/91/29/569589129.db2.gz DTFGLVSFNPKUGM-RCZVLFRGSA-N 0 0 481.390 5.703 50 10 JKCARN CCOc1ccccc1[C@H]1N=C(c2cccc(OC)c2)C[C@@H](c2cc(Br)ccc2O)N1 ZINC000053364983 569589188 /nfs/dbraw/zinc/58/91/88/569589188.db2.gz RAJIZQUOXPMTEY-DHLKQENFSA-N 0 0 481.390 5.785 50 10 JKCARN COC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3C[N@H+](C)Cc3ccccc3)c2=O)cc1 ZINC000008441876 569590410 /nfs/dbraw/zinc/59/04/10/569590410.db2.gz FKKYOAOGEUZDPO-UHFFFAOYSA-N 0 0 459.498 5.018 50 10 biogenic JKCARN Cc1ccc(N2C(=O)/C(=C\c3ccc(Cl)s3)C(=O)N(c3ccccc3)C2=S)cc1C ZINC000008451861 569590952 /nfs/dbraw/zinc/59/09/52/569590952.db2.gz NFCBYJJZNWFOCX-UYRXBGFRSA-N 0 0 452.988 5.767 50 10 JKCARN Cc1cccc(N[C@H](c2ccc(OCc3ccccc3)cc2)c2ccc3ccc(C)nc3c2O)n1 ZINC000008452907 569591169 /nfs/dbraw/zinc/59/11/69/569591169.db2.gz GSZIEKUUOZPTTD-MUUNZHRXSA-N 0 0 461.565 6.733 50 10 JKCARN O=C1/C(=C\c2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)SC(=S)N1Cc1ccccc1 ZINC000008455260 569591595 /nfs/dbraw/zinc/59/15/95/569591595.db2.gz MQDNIMMSWORRPR-RGVLZGJSSA-N 0 0 486.958 5.822 50 10 JKCARN CCOc1cc(/C=C2/C(=N)N3N=C(CC)SC3=NC2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000008492193 569591802 /nfs/dbraw/zinc/59/18/02/569591802.db2.gz RHAYINXOLXKMRZ-QKVDKRGOSA-N 0 0 486.956 5.486 50 10 JKCARN CCOc1cc(/C=C2/C(=N)N3N=C(CC)SC3=NC2=O)cc(Cl)c1OCc1ccccc1 ZINC000008492188 569591842 /nfs/dbraw/zinc/59/18/42/569591842.db2.gz LXVVSUWSBSPNIC-TVRHKFALSA-N 0 0 468.966 5.347 50 10 JKCARN CCCCCC1=NN2C(=NC(=O)/C(=C/c3cccn3-c3ccc(OC)c(Cl)c3)C2=N)S1 ZINC000032964218 569603172 /nfs/dbraw/zinc/60/31/72/569603172.db2.gz GUCDGMBJCVSQOR-XYSCVJGBSA-N 0 0 455.971 5.339 50 10 JKCARN CCN(CC)c1ccc(CNC(=O)c2cccc(Nc3ccc(-c4ccccc4)nn3)c2)cc1 ZINC000032997046 569610961 /nfs/dbraw/zinc/61/09/61/569610961.db2.gz BVJUFJCGFLGEJQ-UHFFFAOYSA-N 0 0 451.574 5.663 50 10 JKCARN CCCCSc1nnc2c(n1)O[C@@H](c1ccc(N(CC)CC)cc1)N(C(C)=O)c1ccccc1-2 ZINC000032997137 569610985 /nfs/dbraw/zinc/61/09/85/569610985.db2.gz WWRUQKCPNKEFLQ-VWLOTQADSA-N 0 0 477.634 5.721 50 10 JKCARN CCN(CC)c1ccc(CNC(=O)c2ccc(Nc3cc(-c4ccccc4)ncn3)cc2)cc1 ZINC000033010960 569616914 /nfs/dbraw/zinc/61/69/14/569616914.db2.gz WZFJIKWCHPDHIK-UHFFFAOYSA-N 0 0 451.574 5.663 50 10 JKCARN CCN(CC)c1ccc(CNC(=O)c2ccc(Nc3cc(-c4ccc(C)cc4)ncn3)cc2)cc1 ZINC000033010862 569616936 /nfs/dbraw/zinc/61/69/36/569616936.db2.gz QDXKGLKEQJLQEY-UHFFFAOYSA-N 0 0 465.601 5.972 50 10 JKCARN CCN(CC)c1ccc(CNC(=O)c2cccc(Nc3ncc(-c4ccc(F)cc4)cn3)c2)cc1 ZINC000064605920 569622786 /nfs/dbraw/zinc/62/27/86/569622786.db2.gz 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456.553 9.397 50 10 in-vitro JKCARN COc1ccc(O)c(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccsc2)c1 ZINC000245296000 570062584 /nfs/dbraw/zinc/06/25/84/570062584.db2.gz IWRWLXPJEAYUAE-NQIIRXRSSA-N 0 0 457.349 5.467 50 10 JKCARN COc1ccc(O)c(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccsc2)c1 ZINC000245296001 570062594 /nfs/dbraw/zinc/06/25/94/570062594.db2.gz IWRWLXPJEAYUAE-RXVVDRJESA-N 0 0 457.349 5.467 50 10 JKCARN COc1ccc(O)c(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2cccs2)c1 ZINC000245296053 570062753 /nfs/dbraw/zinc/06/27/53/570062753.db2.gz JXSQRYCTTMLZNU-UTKZUKDTSA-N 0 0 457.349 5.467 50 10 JKCARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(N(CC)CC)cc4)[C@H]3C2=O)cc1 ZINC000245312088 570063752 /nfs/dbraw/zinc/06/37/52/570063752.db2.gz SDFGADUTZMUCIW-JCYYIGJDSA-N 0 0 499.611 5.373 50 10 JKCARN CCCN1CCCc2cc(CN(C(=S)Nc3c(C)cccc3C)[C@H]3CCCC[C@H]3C)ccc21 ZINC000245316707 570063916 /nfs/dbraw/zinc/06/39/16/570063916.db2.gz KFHAWLCOYPDKKU-RLWLMLJZSA-N 0 0 463.735 7.244 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)c2)c1C ZINC000245343111 570067112 /nfs/dbraw/zinc/06/71/12/570067112.db2.gz FVVXHSBUSRCCPA-OUDXUNEISA-N 0 0 458.602 6.184 50 10 JKCARN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000248021407 570072886 /nfs/dbraw/zinc/07/28/86/570072886.db2.gz FNQRCMMDHDKNSY-NOZRDPDXSA-N 0 0 478.390 5.766 50 10 JKCARN C[C@@H]1C[C@@H]2[C@H](c3ccccc3)NC(=S)N[C@]23Oc2c(O)c(O)ccc2[C@H](c2ccccc2)[C@@H]3C1 ZINC000248339277 570078014 /nfs/dbraw/zinc/07/80/14/570078014.db2.gz SPOYDIYBWAWZLV-UHQSHJNVSA-N 0 0 472.610 5.200 50 10 JKCARN CCCN1CCCc2cc(CN(C(=S)Nc3ccc(OCC)cc3)[C@H]3CCCC[C@H]3C)ccc21 ZINC000249885651 570078924 /nfs/dbraw/zinc/07/89/24/570078924.db2.gz GLWNSDWQPXWMGB-AMGIVPHBSA-N 0 0 479.734 7.026 50 10 JKCARN O=C1C(Br)=CC(Br)=CC1=NNc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000252460136 570081225 /nfs/dbraw/zinc/08/12/25/570081225.db2.gz BZPAAGSTGUJDHL-UHFFFAOYSA-N 0 0 489.189 5.117 50 10 JKCARN Oc1ccc(Cl)cc1N=c1oc2ccc3ccccc3c2cc1-c1nc2ccccc2s1 ZINC000252602779 570085226 /nfs/dbraw/zinc/08/52/26/570085226.db2.gz FLIQTJIGEYIQPT-UHFFFAOYSA-N 0 0 454.938 7.454 50 10 JKCARN COc1ccc(C(=O)Nc2ccc(N=Nc3ccccc3)c(NC(=O)c3ccc(OC)cc3)c2)cc1 ZINC000252622035 570087451 /nfs/dbraw/zinc/08/74/51/570087451.db2.gz NNFLLAXMVYXBDS-UHFFFAOYSA-N 0 0 480.524 6.624 50 10 JKCARN Cc1nc(N=Nc2c(Br)cc(Br)cc2Br)sc1N ZINC000252624372 570088065 /nfs/dbraw/zinc/08/80/65/570088065.db2.gz PMTDLCPIUXVCOQ-UHFFFAOYSA-N 0 0 454.973 5.737 50 10 JKCARN Nc1nn2c(ncc(S(=O)(=O)c3ccccc3)c2-c2ccccc2)c1N=Nc1ccccc1 ZINC000252634375 570089731 /nfs/dbraw/zinc/08/97/31/570089731.db2.gz WMYIHOZLUUXKOW-UHFFFAOYSA-N 0 0 454.515 5.227 50 10 JKCARN O=C(/C=C/c1ccccc1)N[C@H](Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl ZINC000252639163 570090242 /nfs/dbraw/zinc/09/02/42/570090242.db2.gz YILBAQDXYGUBKJ-DSSAOBIFSA-N 0 0 473.791 7.040 50 10 JKCARN CN(C)c1ccc(C=c2sc3n(c2=O)[C@@H](c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000252674430 570093168 /nfs/dbraw/zinc/09/31/68/570093168.db2.gz SCJYQZAFQRIIPF-MHZLTWQESA-N 0 0 498.051 5.038 50 10 JKCARN Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1 ZINC000000648087 193873819 /nfs/dbraw/zinc/87/38/19/193873819.db2.gz VGJWISATYVKEIH-UHFFFAOYSA-N 0 0 487.987 5.845 50 10 JKCARN COC(=O)c1c(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)sc2c1CC[C@@H](C)C2 ZINC000000938462 193986321 /nfs/dbraw/zinc/98/63/21/193986321.db2.gz ORKDUELRXVEHDV-QLJPJBMISA-N 0 0 498.548 5.120 50 10 JKCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)N3c4ccccc4Sc4ccccc43)C2=O)cc1 ZINC000001011253 194002939 /nfs/dbraw/zinc/00/29/39/194002939.db2.gz WFKFKYNNKLNDCH-HYARGMPZSA-N 0 0 490.631 5.726 50 10 JKCARN Cc1cc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000001104096 194025104 /nfs/dbraw/zinc/02/51/04/194025104.db2.gz YSFGTDXZQGDLCM-JAIQZWGSSA-N 0 0 484.444 5.653 50 10 JKCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(Oc3ccc(C)cc3)nc3c(C)cccn3c2=O)SC1=S ZINC000001129933 194038465 /nfs/dbraw/zinc/03/84/65/194038465.db2.gz FHBFNWHWGOFTPG-YZYPPFLQSA-N 0 0 465.600 5.103 50 10 JKCARN CC[C@H](C)N1C(=O)/C(=C/c2c(Oc3ccc(C)cc3)nc3c(C)cccn3c2=O)SC1=S ZINC000001129936 194038507 /nfs/dbraw/zinc/03/85/07/194038507.db2.gz FHBFNWHWGOFTPG-UEIJICEPSA-N 0 0 465.600 5.103 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000001146351 194048082 /nfs/dbraw/zinc/04/80/82/194048082.db2.gz WGOAJRWHTVMBJE-JAIQZWGSSA-N 0 0 489.977 6.061 50 10 JKCARN COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000001147164 194048579 /nfs/dbraw/zinc/04/85/79/194048579.db2.gz HUZUOJAZNRYLTP-XDHOZWIPSA-N 0 0 455.944 5.792 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3cccc(OC(=O)c4ccco4)c3)SC2=S)cc1Cl ZINC000001135871 194041831 /nfs/dbraw/zinc/04/18/31/194041831.db2.gz ICQFIEXCXJKERC-ODLFYWEKSA-N 0 0 471.943 5.567 50 10 JKCARN COc1ccc2c3ccc(OCC(=O)c4ccc(Br)cc4)c(C)c3oc(=O)c2c1 ZINC000001152194 194051278 /nfs/dbraw/zinc/05/12/78/194051278.db2.gz GOYAPUFAOYOBFM-UHFFFAOYSA-N 0 0 453.288 5.287 50 10 JKCARN COc1ccc(CN2C(=O)/C(=C/c3c(OC)ccc4ccc(OC)cc43)SC2=S)cc1 ZINC000001161354 194054990 /nfs/dbraw/zinc/05/49/90/194054990.db2.gz BGZFADQADAHHBL-XKZIYDEJSA-N 0 0 451.569 5.267 50 10 JKCARN CCOC(=O)c1ccc(N2C(=O)/C(=C\c3ccc(Cl)c(Cl)c3)C(C(=O)OC)=C2C)cc1 ZINC000001161791 194055363 /nfs/dbraw/zinc/05/53/63/194055363.db2.gz HSGOMFIPUHMVOI-BOPFTXTBSA-N 0 0 460.313 5.047 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cc(Cl)ccc1O ZINC000001179527 194062772 /nfs/dbraw/zinc/06/27/72/194062772.db2.gz YGTYYXHDKMMBRA-YVLHZVERSA-N 0 0 467.399 5.319 50 10 JKCARN O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC(=S)N1C[C@H]1CCCO1 ZINC000001182302 194063609 /nfs/dbraw/zinc/06/36/09/194063609.db2.gz QNMSYXXYXSPLFJ-TUNPGAEXSA-N 0 0 465.575 5.059 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc(Cl)cc1 ZINC000001183115 194063840 /nfs/dbraw/zinc/06/38/40/194063840.db2.gz RLVDBESAMYLFQQ-ATVHPVEESA-N 0 0 451.400 5.614 50 10 JKCARN Cc1cccc(Cc2cnc(NC(=O)CCN3C(=O)/C(=C/c4ccccc4)SC3=S)s2)c1 ZINC000001301026 194082677 /nfs/dbraw/zinc/08/26/77/194082677.db2.gz LFIORWVZVJFUHF-ZHZULCJRSA-N 0 0 479.652 5.272 50 10 JKCARN COc1c(Cl)cc(C(=O)Nc2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)cc1Cl ZINC000001414927 194117153 /nfs/dbraw/zinc/11/71/53/194117153.db2.gz QCJBJOVUROTNAG-UHFFFAOYSA-N 0 0 456.329 6.129 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)c(Br)cc1O ZINC000001416401 194117160 /nfs/dbraw/zinc/11/71/60/194117160.db2.gz ASANCJBEYYCXRM-RQZCQDPDSA-N 0 0 450.379 5.268 50 10 JKCARN O=C1N=C(N2CCOCC2)S/C1=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 ZINC000001415658 194117249 /nfs/dbraw/zinc/11/72/49/194117249.db2.gz WXCAKEXGAGNBQP-NLRVBDNBSA-N 0 0 486.593 5.147 50 10 JKCARN S=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000001471386 194125320 /nfs/dbraw/zinc/12/53/20/194125320.db2.gz AOALUMXKLMYZKH-UHFFFAOYSA-N 0 0 451.806 6.405 50 10 JKCARN O=C(CCN1C(=O)/C(=C/c2ccco2)SC1=S)N1c2ccccc2Sc2ccccc21 ZINC000001476360 194125585 /nfs/dbraw/zinc/12/55/85/194125585.db2.gz WQSMYGNUTZPGPU-ZHZULCJRSA-N 0 0 464.593 5.700 50 10 JKCARN C[NH+](C)Cc1c([O-])ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc21 ZINC000001770941 194136678 /nfs/dbraw/zinc/13/66/78/194136678.db2.gz XSLYEWMCHDLCLC-UHFFFAOYSA-N 0 0 455.432 6.038 50 10 JKCARN CC[N@H+](Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc21)C1CCCCC1 ZINC000001771001 194136758 /nfs/dbraw/zinc/13/67/58/194136758.db2.gz OVHZLCNZAYAVFH-UHFFFAOYSA-N 0 0 479.926 6.992 50 10 biogenic JKCARN O=c1c2ccc([O-])c(C[NH+]3CCCCCC3)c2oc(C(F)(F)F)c1Oc1ccc2ccccc2c1 ZINC000001771787 194137006 /nfs/dbraw/zinc/13/70/06/194137006.db2.gz UJEDRMYFMVOPQL-UHFFFAOYSA-N 0 0 483.486 6.839 50 10 JKCARN CC(C)Cc1nnc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)s1 ZINC000001781881 194138936 /nfs/dbraw/zinc/13/89/36/194138936.db2.gz ATIPQICGCQSDEE-PTNGSMBKSA-N 0 0 481.068 5.010 50 10 JKCARN O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000001781251 194139031 /nfs/dbraw/zinc/13/90/31/194139031.db2.gz QCBAUWDFASTGEW-YPKPFQOOSA-N 0 0 485.306 5.196 50 10 JKCARN O=C(COc1ccc(Cl)cc1Cl)N[C@@H](c1ccccc1)c1c(O)ccc2ccccc21 ZINC000001782203 194139122 /nfs/dbraw/zinc/13/91/22/194139122.db2.gz YBRXVWSYIAYLSF-VWLOTQADSA-N 0 0 452.337 6.137 50 10 JKCARN O=C1/C(=C/c2ccc(Br)cc2)SC(=S)N1c1cccc(Br)c1 ZINC000001736922 194132558 /nfs/dbraw/zinc/13/25/58/194132558.db2.gz NWEPIUDZRQAACK-ZSOIEALJSA-N 0 0 455.196 5.617 50 10 JKCARN Cc1cc(=O)oc2cc(OC(=O)[C@@H](C)Oc3ccc4c(c3)oc(=O)cc4-c3ccccc3)ccc12 ZINC000001737616 194132827 /nfs/dbraw/zinc/13/28/27/194132827.db2.gz QPUQVALGCLVELQ-QGZVFWFLSA-N 0 0 468.461 5.248 50 10 JKCARN O=c1c2ccc([O-])c(C[NH+]3CCCCC3)c2oc(C(F)(F)F)c1-c1ccc(Cl)cc1Cl ZINC000001747687 194133690 /nfs/dbraw/zinc/13/36/90/194133690.db2.gz KTUOVBCXFRCBPU-UHFFFAOYSA-N 0 0 472.290 6.477 50 10 biogenic JKCARN C[C@@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc21 ZINC000001747799 194133899 /nfs/dbraw/zinc/13/38/99/194133899.db2.gz DTMVIPQDRBCLTI-CYBMUJFWSA-N 0 0 451.872 6.212 50 10 biogenic JKCARN COc1ccc(CN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)SC2=S)cc1 ZINC000001763474 194135110 /nfs/dbraw/zinc/13/51/10/194135110.db2.gz MERDFWDFTUAMTR-XYGWBWBKSA-N 0 0 497.645 6.258 50 10 JKCARN COc1ccc2c(c1)-c1c(ss/c1=N\c1ccc(C)cc1)C(C)(C)N2Cc1ccccc1 ZINC000001764594 194135367 /nfs/dbraw/zinc/13/53/67/194135367.db2.gz JWSCMUJLKGJPGR-SGEDCAFJSA-N 0 0 458.652 7.281 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccc2ccccc2c1 ZINC000001862917 194150871 /nfs/dbraw/zinc/15/08/71/194150871.db2.gz GTANPHVVIZXVEM-QFHNRLETSA-N 0 0 458.608 6.016 50 10 JKCARN O=C(CCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1cc(Cl)ccc1O ZINC000001792458 194141309 /nfs/dbraw/zinc/14/13/09/194141309.db2.gz QZEQFTGISIOVNC-CXUHLZMHSA-N 0 0 497.823 5.038 50 10 JKCARN Cc1oc2c(ccc([O-])c2C[NH+](CC(C)C)CC(C)C)c(=O)c1-c1nc2ccccc2s1 ZINC000001799142 194142457 /nfs/dbraw/zinc/14/24/57/194142457.db2.gz CEMOXKDXSVROBK-UHFFFAOYSA-N 0 0 450.604 6.198 50 10 JKCARN C[C@@H](c1ccccc1)N1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccccc3)C2=O)SC1=S ZINC000001833239 194148514 /nfs/dbraw/zinc/14/85/14/194148514.db2.gz TXGTYOTZMFFGNZ-TZFALNRWSA-N 0 0 499.617 5.005 50 10 JKCARN CC[N@H+](Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc21 ZINC000001913290 194155269 /nfs/dbraw/zinc/15/52/69/194155269.db2.gz PWJKSSSUMXQEQM-UHFFFAOYSA-N 0 0 453.460 6.207 50 10 JKCARN CC[N@H+](Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc21 ZINC000001913284 194155335 /nfs/dbraw/zinc/15/53/35/194155335.db2.gz OSODYEAZJIFQRW-UHFFFAOYSA-N 0 0 487.905 6.860 50 10 JKCARN O=C(CCCCCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)Nc1nccs1 ZINC000002073230 194156794 /nfs/dbraw/zinc/15/67/94/194156794.db2.gz LQNUBLRCLFVCCT-NTCAYCPXSA-N 0 0 452.026 5.197 50 10 JKCARN COc1ccc(OC)c([C@@H]2[C@@H](C(C)=O)N3c4cc(C)ccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1 ZINC000002454371 194161273 /nfs/dbraw/zinc/16/12/73/194161273.db2.gz LLHHOLOFRVTWOU-UPRLRBBYSA-N 0 0 493.559 5.035 50 10 JKCARN Cn1nc(-c2ccccc2)c2c(C(=O)C(F)(F)F)cc(C(=O)C(F)(F)F)c-2c1-c1ccccc1 ZINC000002495434 194161887 /nfs/dbraw/zinc/16/18/87/194161887.db2.gz KIWWUWRUOKDPFI-UHFFFAOYSA-N 0 0 476.376 6.349 50 10 JKCARN COc1ccc(NC(=O)c2c(NCc3cccc(OC)c3OC)sc3c2CCCC3)cc1 ZINC000002909458 194168750 /nfs/dbraw/zinc/16/87/50/194168750.db2.gz ATULKWCDCZRMGH-UHFFFAOYSA-N 0 0 452.576 5.517 50 10 JKCARN COC(=O)c1ccc(NC(=O)c2c(NCc3cccc(OC)c3)sc3c2CCCC3)cc1 ZINC000002909497 194168858 /nfs/dbraw/zinc/16/88/58/194168858.db2.gz YSOLCRPXCZVLJC-UHFFFAOYSA-N 0 0 450.560 5.287 50 10 JKCARN COC(=O)c1ccc(NC(=O)c2c(NCc3cccc(OC)c3OC)sc3c2CCCC3)cc1 ZINC000002909496 194168912 /nfs/dbraw/zinc/16/89/12/194168912.db2.gz ALPKKKNMQKLSES-UHFFFAOYSA-N 0 0 480.586 5.295 50 10 JKCARN COc1ccc(OC)c(NC(=O)c2c(NCc3sccc3C)sc3c2CCCCC3)c1 ZINC000002909629 194168929 /nfs/dbraw/zinc/16/89/29/194168929.db2.gz YFMSTTGMOILRGT-UHFFFAOYSA-N 0 0 456.633 6.269 50 10 JKCARN COC(=O)c1ccc(NC(=O)c2c(NCc3ccc(OC)c(OC)c3)sc3c2CC[C@@H](C)C3)cc1 ZINC000002909610 194168979 /nfs/dbraw/zinc/16/89/79/194168979.db2.gz PUJSBZSYGQZOBT-MRXNPFEDSA-N 0 0 494.613 5.541 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3ccc(C)cc3C)c2)c1C ZINC000002929026 194172890 /nfs/dbraw/zinc/17/28/90/194172890.db2.gz XKIFUMCFEAFHJS-UHFFFAOYSA-N 0 0 452.554 6.499 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cccc(SC)c3)c2)c1C ZINC000002929023 194172952 /nfs/dbraw/zinc/17/29/52/194172952.db2.gz VFVALBGUBKWERE-UHFFFAOYSA-N 0 0 470.594 6.604 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cc(C)cc(C)c3)c2)c1C ZINC000002929035 194172959 /nfs/dbraw/zinc/17/29/59/194172959.db2.gz YCOIXINVQAEECG-UHFFFAOYSA-N 0 0 452.554 6.499 50 10 JKCARN O=C1/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)SC(=S)N1Cc1ccc(F)cc1 ZINC000002929627 194173250 /nfs/dbraw/zinc/17/32/50/194173250.db2.gz SVTIILCEHFBDCC-XKZIYDEJSA-N 0 0 453.535 5.945 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)N(C)c3ccc(C)cc3)c2)c1C ZINC000002929076 194173327 /nfs/dbraw/zinc/17/33/27/194173327.db2.gz YSALEHXXTJWYBK-UHFFFAOYSA-N 0 0 452.554 6.214 50 10 JKCARN O=C1/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)SC(=S)N1Cc1ccc(F)cc1 ZINC000002946410 194176124 /nfs/dbraw/zinc/17/61/24/194176124.db2.gz UZAIWEFFFDWLMC-XKZIYDEJSA-N 0 0 480.542 5.714 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccc(F)cc1 ZINC000002951844 194177963 /nfs/dbraw/zinc/17/79/63/194177963.db2.gz IQAQBEBJYSYUMC-ATVHPVEESA-N 0 0 479.396 5.208 50 10 JKCARN COc1cccc(C(=O)N[C@H](c2ccc(Cl)cc2Cl)c2c(O)ccc3ccccc32)c1 ZINC000002981969 194194001 /nfs/dbraw/zinc/19/40/01/194194001.db2.gz IKVPYGIPLMRMQO-XMMPIXPASA-N 0 0 452.337 6.380 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000002965994 194184446 /nfs/dbraw/zinc/18/44/46/194184446.db2.gz ZPVPSAFVTNXQSR-ODLFYWEKSA-N 0 0 468.427 6.192 50 10 JKCARN CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2OC)cc1 ZINC000002966964 194184727 /nfs/dbraw/zinc/18/47/27/194184727.db2.gz XESILPIOOHAHMN-PZBNQXIHSA-N 0 0 457.617 5.498 50 10 JKCARN COc1ccc(N2C(=O)/C(=C3\c4ccccc4N(Cc4ccccc4F)C3=O)SC2=S)cc1 ZINC000002970777 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/nfs/dbraw/zinc/32/56/47/194325647.db2.gz GUXMHPCXJBMXKW-RUZDIDTESA-N 0 0 485.990 6.930 50 10 JKCARN CC[C@@H](C)n1c(=O)c2ccccc2nc1SCC(=O)c1cc(C)n(-c2ccc3c(c2)OCO3)c1C ZINC000003442651 194325924 /nfs/dbraw/zinc/32/59/24/194325924.db2.gz PYAVCQGRKFKIQT-MRXNPFEDSA-N 0 0 489.597 5.479 50 10 JKCARN COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)c4cc(C)n(-c5ccc(F)cc5)c4C)C3=O)ccc2c1 ZINC000003456530 194329879 /nfs/dbraw/zinc/32/98/79/194329879.db2.gz IDXCSZAPIYCRQA-LJAQVGFWSA-N 0 0 499.542 5.045 50 10 JKCARN CCCN1CCCc2cc(CN(C(=S)Nc3cccc(Cl)c3)[C@H]3CCCC[C@@H]3C)ccc21 ZINC000003585047 194338993 /nfs/dbraw/zinc/33/89/93/194338993.db2.gz WCAYXVXQTLSIOK-CPJSRVTESA-N 0 0 470.126 7.280 50 10 JKCARN CCCCN1CCCc2cc(CN(C(=S)Nc3ccc(C)c(Cl)c3)C3CCCC3)ccc21 ZINC000003585781 194339149 /nfs/dbraw/zinc/33/91/49/194339149.db2.gz DTWKBHDNEKGNRU-UHFFFAOYSA-N 0 0 470.126 7.343 50 10 JKCARN CCCN1CCCc2cc(CN(CCCOCC)C(=S)Nc3cc(F)cc(F)c3)ccc21 ZINC000003586048 194339428 /nfs/dbraw/zinc/33/94/28/194339428.db2.gz 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C[C@@H]1CCCN(c2cc(Nc3ccc4c(c3)OCO4)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000003741795 194359359 /nfs/dbraw/zinc/35/93/59/194359359.db2.gz RXHUBMAWTLTTCR-OAHLLOKOSA-N 0 0 453.498 5.748 50 10 JKCARN CCOC(=O)[C@@H]1CCCN(c2cc(Nc3cccc(F)c3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000003741928 194359516 /nfs/dbraw/zinc/35/95/16/194359516.db2.gz BGFKQDGUULPMDP-MRXNPFEDSA-N 0 0 485.515 5.701 50 10 JKCARN COc1cc(Nc2cc(N3CCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)cc(OC)c1OC ZINC000003741989 194359560 /nfs/dbraw/zinc/35/95/60/194359560.db2.gz UXEQWTSRAVJNQQ-UHFFFAOYSA-N 0 0 485.540 5.799 50 10 JKCARN O=C1c2ccccc2-c2onc3c2c1c(Nc1cccc(F)c1)cc3N1CCN(c2ncccn2)CC1 ZINC000003741953 194359629 /nfs/dbraw/zinc/35/96/29/194359629.db2.gz GBMGKEGYTOTSFI-UHFFFAOYSA-N 0 0 492.514 5.039 50 10 JKCARN CCOC(=O)[C@@H]1CCCN(c2cc(Nc3ccc(F)cc3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000003741931 194359662 /nfs/dbraw/zinc/35/96/62/194359662.db2.gz NABAGFMVJYHNNG-MRXNPFEDSA-N 0 0 485.515 5.701 50 10 JKCARN COc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3OC)SC2=S)cc1Cl 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COc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccccc4Cl)c(OC)c3)SC2=S)cc1 ZINC000008993779 194498904 /nfs/dbraw/zinc/49/89/04/194498904.db2.gz UFQYIZVPXVSEJH-OEAKJJBVSA-N 0 0 498.025 6.342 50 10 JKCARN CC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000009087947 194523684 /nfs/dbraw/zinc/52/36/84/194523684.db2.gz SUMIHMPKXQSMDL-UBFVSLLYSA-N 0 0 488.370 6.016 50 10 JKCARN O=C1/C(=C/c2ccccc2OCCCOc2ccccc2Cl)SC(=S)N1c1ccccc1 ZINC000009113152 194533068 /nfs/dbraw/zinc/53/30/68/194533068.db2.gz UZACPXTZVKFQRJ-QJOMJCCJSA-N 0 0 482.026 6.594 50 10 JKCARN CCOc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4cccnc4)n3C3CC3)c2C)cc1 ZINC000009157900 194574448 /nfs/dbraw/zinc/57/44/48/194574448.db2.gz WLLJACWVOLSHRG-UHFFFAOYSA-N 0 0 473.602 5.456 50 10 JKCARN CCSC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc([C@H](C)CC)cc4)c3C)C2=N)S1 ZINC000009158567 194575229 /nfs/dbraw/zinc/57/52/29/194575229.db2.gz SEHYQXFYBYKUPL-CYYGTTGMSA-N 0 0 465.648 5.937 50 10 JKCARN N=C1/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N=C2SC(c3cccnc3)=NN21 ZINC000009161304 194576764 /nfs/dbraw/zinc/57/67/64/194576764.db2.gz VYQRLAVITYYXNE-CHZFGFJDSA-N 0 0 496.983 5.405 50 10 JKCARN Cc1cccc(C)c1N1CC(=O)N(c2ccc(Br)cc2)[C@@H](c2ccc(N(C)C)cc2)C1=O ZINC000009129753 194559352 /nfs/dbraw/zinc/55/93/52/194559352.db2.gz XSOIXZGXTMGJER-VWLOTQADSA-N 0 0 492.417 5.253 50 10 JKCARN O=C1/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)SC(=S)N1c1ccc(F)c(Cl)c1 ZINC000009232313 194617875 /nfs/dbraw/zinc/61/78/75/194617875.db2.gz RIFJRVZVBBPDJZ-LICLKQGHSA-N 0 0 482.410 7.283 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C\c3cccc(OCCOc4ccccc4)c3)SC2=S)cc1C ZINC000009232330 194617882 /nfs/dbraw/zinc/61/78/82/194617882.db2.gz OGURZRRQWOWCKO-JJIBRWJFSA-N 0 0 461.608 6.167 50 10 JKCARN O=C1/C(=C\c2cccc(OCc3ccccc3F)c2)SC(=S)N1c1ccc(F)c(Cl)c1 ZINC000009232445 194618075 /nfs/dbraw/zinc/61/80/75/194618075.db2.gz FYMUDAIXRVSKKN-SRZZPIQSSA-N 0 0 473.953 6.603 50 10 JKCARN COc1ccccc1N1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3C)cc2)SC1=S 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484.518 6.431 50 10 JKCARN COc1ccc(Br)cc1[C@H]1N=C(c2ccc(C)cc2)C[C@@H](c2ccccc2O)N1 ZINC000020764720 195220312 /nfs/dbraw/zinc/22/03/12/195220312.db2.gz PLMVEGKVCWUQBB-URXFXBBRSA-N 0 0 451.364 5.694 50 10 JKCARN COc1ccc([C@@H]2N=C(c3ccc(C)cc3)C[C@@H](c3ccccc3O)N2)cc1Br ZINC000020764836 195220373 /nfs/dbraw/zinc/22/03/73/195220373.db2.gz SNAQMBUAZIMIFB-XUZZJYLKSA-N 0 0 451.364 5.694 50 10 JKCARN CCOc1ccccc1[C@H]1N=C(c2cccc(OC)c2)C[C@H](c2cc(Br)ccc2O)N1 ZINC000020765251 195220525 /nfs/dbraw/zinc/22/05/25/195220525.db2.gz RAJIZQUOXPMTEY-RDGATRHJSA-N 0 0 481.390 5.785 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=N[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2)c1O ZINC000020764886 195220599 /nfs/dbraw/zinc/22/05/99/195220599.db2.gz GGBZJDAOGCYXSZ-SQJMNOBHSA-N 0 0 481.936 5.584 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(OC)cc3)=N[C@@H](c3cc(Br)ccc3F)N2)c1O ZINC000020764870 195220734 /nfs/dbraw/zinc/22/07/34/195220734.db2.gz XQPGTSDDHYAECU-WIOPSUGQSA-N 0 0 499.380 5.924 50 10 JKCARN CCOC(=O)c1ccc(NC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)cc1 ZINC000020902493 195241617 /nfs/dbraw/zinc/24/16/17/195241617.db2.gz AUUGZZITGCQWRV-UHFFFAOYSA-N 0 0 478.592 6.842 50 10 JKCARN CCOc1ccc(CCNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)cc1 ZINC000020902545 195241991 /nfs/dbraw/zinc/24/19/91/195241991.db2.gz LPWFVGYFSBRKKQ-UHFFFAOYSA-N 0 0 478.636 6.784 50 10 JKCARN COc1ccc(CN2c3sc4c(c3C(=O)N[C@H]2c2ccc(N(C)C)cc2)CCCC4)cc1OC ZINC000021147856 195281968 /nfs/dbraw/zinc/28/19/68/195281968.db2.gz HYZKWPRMTLGVII-RUZDIDTESA-N 0 0 477.630 5.159 50 10 JKCARN O=C(C1=CN(c2ccc(OCc3ccccc3)cc2)c2ccccc2S1(=O)=O)N1CCCCC1 ZINC000021359422 195298696 /nfs/dbraw/zinc/29/86/96/195298696.db2.gz LFCBDEBVIVTTEH-UHFFFAOYSA-N 0 0 474.582 5.045 50 10 JKCARN CN(C)c1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000021891652 195326935 /nfs/dbraw/zinc/32/69/35/195326935.db2.gz SGMIPDPUBZCUCJ-SANMLTNESA-N 0 0 456.977 6.334 50 10 JKCARN Cc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccc(N(C)C)cc2)cc1C 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/nfs/dbraw/zinc/32/73/36/195327336.db2.gz WETNECCERGRYBS-HHHXNRCGSA-N 0 0 468.626 6.402 50 10 JKCARN COc1ccc(N2CCN(CC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)CC2)cc1 ZINC000057551883 195350631 /nfs/dbraw/zinc/35/06/31/195350631.db2.gz IRBQOYGYRVCVPU-UHFFFAOYSA-N 0 0 472.614 5.041 50 10 JKCARN COc1ccc(Br)cc1[C@@H]1Nc2c(F)cc(Br)cc2[C@@H]2C=CC[C@@H]21 ZINC000059267165 195396465 /nfs/dbraw/zinc/39/64/65/195396465.db2.gz VKZZRLANCOJLOD-FHSNZYRGSA-N 0 0 453.149 6.186 50 10 JKCARN O=C1/C(=C\c2ccc(O)c(Br)c2)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000059417937 195399896 /nfs/dbraw/zinc/39/98/96/195399896.db2.gz RSECMZDIKNHUDN-VGOFMYFVSA-N 0 0 460.296 5.579 50 10 JKCARN CC(=O)c1ccc(-n2c(-c3ccc(Br)cc3)cc3c2C[C@H](c2ccccc2)CC3=O)cc1 ZINC000095929197 129938779 /nfs/dbraw/zinc/93/87/79/129938779.db2.gz UYFCGUBKSWEIMR-QFIPXVFZSA-N 0 0 484.393 7.022 50 10 JKCARN COc1cc(C=C2SC(Nc3ccc(O)cc3)=NC2=O)ccc1OCc1ccc(F)cc1 ZINC000096447638 130081239 /nfs/dbraw/zinc/08/12/39/130081239.db2.gz MHCGZQDNLKEOCJ-LPYMAVHISA-N 0 0 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CC(C)CCNC(=O)N1Cc2c3c(sc2-n2cccc2[C@H]1c1ccc(N(C)C)cc1)CCCC3 ZINC000033040634 519656760 /nfs/dbraw/zinc/65/67/60/519656760.db2.gz UBAYXYDOSPKEQG-AREMUKBSSA-N 0 0 476.690 6.144 50 10 JKCARN CC(C)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S ZINC000027018228 519719040 /nfs/dbraw/zinc/71/90/40/519719040.db2.gz FCPJCWZAWGFRHC-IWIPYMOSSA-N 0 0 469.635 6.550 50 10 JKCARN CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C(C)C)C2=O)cc1 ZINC000002195041 519761939 /nfs/dbraw/zinc/76/19/39/519761939.db2.gz WBHQYBNRILOERR-UCQKPKSFSA-N 0 0 477.655 6.184 50 10 JKCARN CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)cc1 ZINC000002377762 519762064 /nfs/dbraw/zinc/76/20/64/519762064.db2.gz VBRBUISHYRMCLX-OYKKKHCWSA-N 0 0 491.682 6.431 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C/c3cc(Cl)c(OCCOc4ccccc4)c(Cl)c3)C2=N)S1 ZINC000033685405 519849520 /nfs/dbraw/zinc/84/95/20/519849520.db2.gz DPSNNIXRILBIRK-DSKFECOOSA-N 0 0 489.384 5.480 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3cn(CCOc4ccc(C)cc4)c4ccccc34)C2=N)S1 ZINC000033148377 519849734 /nfs/dbraw/zinc/84/97/34/519849734.db2.gz QDOHTQOXVBPVRG-QNPCYTEQSA-N 0 0 457.559 5.058 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C/c3ccc(OCCOc4cc(C)cc(CC)c4)cc3)C2=N)S1 ZINC000008984025 519849789 /nfs/dbraw/zinc/84/97/89/519849789.db2.gz SSODIVPQKJZECO-DHPBROCDSA-N 0 0 462.575 5.044 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4ccc(F)cc4)c(Br)c3)C2=N)S1 ZINC000013940599 519849801 /nfs/dbraw/zinc/84/98/01/519849801.db2.gz GUNAMBWDTXMDLD-LTQDZZRLSA-N 0 0 487.354 5.196 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCSc4ccc(C)cc4)c(OC)c3)C2=N)S1 ZINC000008453077 519894409 /nfs/dbraw/zinc/89/44/09/519894409.db2.gz UXLOJYZEYMOEOD-RSPUHVBCSA-N 0 0 494.642 5.594 50 10 JKCARN CCCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccccc2Cl)c(OCC)c1 ZINC000009296029 519894467 /nfs/dbraw/zinc/89/44/67/519894467.db2.gz GLVHLYAGPUHIJD-QJOMJCCJSA-N 0 0 474.988 6.904 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccc(C)c(C)c4)cc3)C2=N)S1 ZINC000027533822 519894831 /nfs/dbraw/zinc/89/48/31/519894831.db2.gz MPIZVWQJRWJLPD-VHDUERLVSA-N 0 0 462.575 5.181 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3cn(CCOc4ccccc4)c4ccccc34)C2=N)S1 ZINC000008450582 519895311 /nfs/dbraw/zinc/89/53/11/519895311.db2.gz DRAHEQGDDYDJAW-OIYMOPNQSA-N 0 0 457.559 5.140 50 10 JKCARN CCCCCCN1C(=O)/C(=C2\c3ccccc3N(Cc3ccccc3F)C2=O)SC1=S ZINC000016805604 520074201 /nfs/dbraw/zinc/07/42/01/520074201.db2.gz LQKHTQJZBPQQRH-MRCUWXFGSA-N 0 0 454.592 5.524 50 10 JKCARN CCCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCC)C2=O)c2cc(Br)ccc21 ZINC000016731827 520074224 /nfs/dbraw/zinc/07/42/24/520074224.db2.gz LIKPZQLFAGPXBY-HNENSFHCSA-N 0 0 495.508 6.138 50 10 JKCARN CCCCCCN1C(=O)/C(=C2\SC(=S)N(CCCC)C2=O)c2cc(Br)ccc21 ZINC000016805571 520075039 /nfs/dbraw/zinc/07/50/39/520075039.db2.gz ZTLYBJVBHLBPQL-ZCXUNETKSA-N 0 0 481.481 5.748 50 10 JKCARN CCCCCCOc1c(C=O)sc(/C=C\c2ccc(N(C)C)cc2)c1OCCCCCC ZINC000033693520 520099923 /nfs/dbraw/zinc/09/99/23/520099923.db2.gz VEABSUNPDFMHGD-SDXDJHTJSA-N 0 0 457.680 7.715 50 10 JKCARN CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)NC2=O)cc1 ZINC000002378282 520102622 /nfs/dbraw/zinc/10/26/22/520102622.db2.gz XFBYMRLKVLBAPO-JWGURIENSA-N 0 0 463.628 5.987 50 10 JKCARN CCCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(C)cc3C)C2=O)SC1=S ZINC000016729761 520176500 /nfs/dbraw/zinc/17/65/00/520176500.db2.gz FOIYFDDEAMRFJJ-FCQUAONHSA-N 0 0 493.654 5.050 50 10 JKCARN CCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(C)c2)SC1=S ZINC000033680267 520177161 /nfs/dbraw/zinc/17/71/61/520177161.db2.gz CQVOIGXGBSPXSA-XQNSMLJCSA-N 0 0 477.655 6.248 50 10 JKCARN CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCC)C2=O)c2cc(Br)ccc21 ZINC000016730965 520178060 /nfs/dbraw/zinc/17/80/60/520178060.db2.gz IGZLQKNDXIMBJL-ZCXUNETKSA-N 0 0 481.481 5.748 50 10 JKCARN CCCOC(=O)c1cc(NC=C2C(=O)N(c3ccc(Br)cc3)N=C2C)ccc1Cl ZINC000008429957 520222623 /nfs/dbraw/zinc/22/26/23/520222623.db2.gz VBSOTPPRBXPGGA-PDGQHHTCSA-N 0 0 476.758 5.388 50 10 JKCARN CCCCCOc1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 ZINC000033633232 520247065 /nfs/dbraw/zinc/24/70/65/520247065.db2.gz VKLHJIKSEBFKGC-NCELDCMTSA-N 0 0 455.514 5.998 50 10 JKCARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCC3)C2=O)cc1 ZINC000016700996 520319042 /nfs/dbraw/zinc/31/90/42/520319042.db2.gz UFQUCGFBPFZZJN-ULJHMMPZSA-N 0 0 489.666 6.472 50 10 JKCARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC)C2=O)cc1 ZINC000033350439 520319171 /nfs/dbraw/zinc/31/91/71/520319171.db2.gz ARVQNUSBTIZJKB-CJLVFECKSA-N 0 0 463.628 5.939 50 10 JKCARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC)C2=O)cc1Cl ZINC000016733115 520319448 /nfs/dbraw/zinc/31/94/48/520319448.db2.gz PMWXIIPJEOTOTD-JCMHNJIXSA-N 0 0 498.073 6.593 50 10 JKCARN CCOC(=O)C1=C(c2ccccc2)S/C(=C2/c3ccc(OC)cc3NC(C)(C)C2=S)S1 ZINC000012524253 520542420 /nfs/dbraw/zinc/54/24/20/520542420.db2.gz YUEWQAOQEPRIKD-PTGBLXJZSA-N 0 0 469.653 6.350 50 10 JKCARN CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)c(F)c2)SC1=S 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CC[C@@H](NC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)C12CC3CC(CC(C3)C1)C2 ZINC000012418784 522789259 /nfs/dbraw/zinc/78/92/59/522789259.db2.gz PEIGCOADANROCK-HNAUECLGSA-N 0 0 472.541 5.095 50 10 JKCARN COc1cc(OC)c(N2COc3c(C)c4oc(=O)c(Cc5ccccc5)c(C)c4cc3C2)cc1Cl ZINC000002120584 522795356 /nfs/dbraw/zinc/79/53/56/522795356.db2.gz XHLQTFYIFNOZPM-UHFFFAOYSA-N 0 0 491.971 6.028 50 10 biogenic JKCARN COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2F)c1C ZINC000012445303 522865857 /nfs/dbraw/zinc/86/58/57/522865857.db2.gz CCXGPTTUQOMAFG-HAHDFKILSA-N 0 0 474.532 5.115 50 10 JKCARN COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C)c1C ZINC000016363083 522866716 /nfs/dbraw/zinc/86/67/16/522866716.db2.gz JLCXUZPHWRLZIU-XYGWBWBKSA-N 0 0 470.569 5.284 50 10 JKCARN COC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2F)c1C ZINC000016268661 522866924 /nfs/dbraw/zinc/86/69/24/522866924.db2.gz CUUFMKCAWYZLHT-QJOMJCCJSA-N 0 0 462.565 5.796 50 10 JKCARN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2cc(Cl)cc(Cl)c2)c1C ZINC000014010574 522867248 /nfs/dbraw/zinc/86/72/48/522867248.db2.gz BERIUEHOSDSMCL-WSEGQGCGSA-N 0 0 489.399 5.253 50 10 JKCARN COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cc(C)n(-c2cccc(C)c2)c1C ZINC000014009602 522869552 /nfs/dbraw/zinc/86/95/52/522869552.db2.gz HTUKXWDVWVTLFL-IWIPYMOSSA-N 0 0 486.568 5.297 50 10 JKCARN COc1cc([C@@H]2Nc3c(Cl)cc(Cl)c(Cl)c3[C@@H]3C=CC[C@H]32)cc(Br)c1OC ZINC000012469098 522928804 /nfs/dbraw/zinc/92/88/04/522928804.db2.gz HSJLBXMGTFVQKV-YRUZYCQGSA-N 0 0 489.624 7.253 50 10 JKCARN COc1ccc(-c2ccc(CCC(=O)NCc3ncccc3C)n2-c2ccc(SC)cc2)cc1 ZINC000025143694 523132233 /nfs/dbraw/zinc/13/22/33/523132233.db2.gz UWDFQJXKVGCBBI-UHFFFAOYSA-N 0 0 471.626 5.827 50 10 JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1C ZINC000016700652 523241987 /nfs/dbraw/zinc/24/19/87/523241987.db2.gz ADNBPPLQADBJOR-VLDJDNEVSA-N 0 0 491.638 5.237 50 10 JKCARN COc1ccc(-n2c(-c3ccc(Br)cc3)cc3c2C[C@H](c2ccccc2)CC3=O)cc1 ZINC000033678495 523306643 /nfs/dbraw/zinc/30/66/43/523306643.db2.gz VLWYVTBNVUJTJI-FQEVSTJZSA-N 0 0 472.382 6.828 50 10 JKCARN COc1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(c5ccccc5C)SC4=NC3=O)c2C)c(OC)c1 ZINC000034705911 523312111 /nfs/dbraw/zinc/31/21/11/523312111.db2.gz CFEUKSSKKCOVON-WUXVYIAASA-N 0 0 499.596 5.087 50 10 JKCARN COc1ccc(-n2c(C)cc(C(=O)COc3c(Cl)cc(Cl)c4ccc(C)nc43)c2C)cc1 ZINC000014356428 523315530 /nfs/dbraw/zinc/31/55/30/523315530.db2.gz KQILDJMTIPHGLL-UHFFFAOYSA-N 0 0 469.368 6.528 50 10 JKCARN COc1ccc(Br)cc1CNC(=O)c1ccc(-n2c(C)cc3c2CC[C@H](C)C3)cc1 ZINC000008590281 523499816 /nfs/dbraw/zinc/49/98/16/523499816.db2.gz NMOPMOYYVHIFRB-INIZCTEOSA-N 0 0 467.407 5.612 50 10 JKCARN CCN1c2ccc(C)cc2SC1=Cc1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-] ZINC000033248398 523655241 /nfs/dbraw/zinc/65/52/41/523655241.db2.gz FXAQJWKWGWIAKX-UHFFFAOYSA-O 0 0 482.072 5.359 50 10 JKCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1 ZINC000012436437 523873734 /nfs/dbraw/zinc/87/37/34/523873734.db2.gz BEGDJOYGJWEYLZ-RGEXLXHISA-N 0 0 478.561 5.888 50 10 JKCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nc(-c4ccccc4)cs3)C2=O)cc1 ZINC000013774057 523873801 /nfs/dbraw/zinc/87/38/01/523873801.db2.gz SPNPVSHPXNNCSI-QNGOZBTKSA-N 0 0 493.679 5.993 50 10 JKCARN CC[C@H](C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)c1ccc(OC)cc1)C(=O)C(C)C ZINC000037423996 523942483 /nfs/dbraw/zinc/94/24/83/523942483.db2.gz ALCCQLBGDPUPKE-FQEVSTJZSA-N 0 0 490.666 5.092 50 10 JKCARN COc1ccc(CCN2C(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)SC2=S)cc1OC ZINC000008820725 523943212 /nfs/dbraw/zinc/94/32/12/523943212.db2.gz ROSMCTWDIXWHQK-HMAPJEAMSA-N 0 0 496.566 5.316 50 10 JKCARN CC[C@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(C)c(F)c2)SC1=S ZINC000016729815 523946575 /nfs/dbraw/zinc/94/65/75/523946575.db2.gz XCHFBAMMPCUAPP-JHDSZEHQSA-N 0 0 451.592 5.987 50 10 JKCARN CCc1ccc(OCCCOc2c(Cl)cc(C=C3SC(=S)NC3=O)cc2OC)cc1 ZINC000002882456 524005616 /nfs/dbraw/zinc/00/56/16/524005616.db2.gz DMGYQVVPOOARCR-CPNJWEJPSA-N 0 0 464.008 5.248 50 10 JKCARN COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4cc(C)ccc4C)cc3[C@@H]3C=CC[C@@H]32)c1 ZINC000008606736 524131293 /nfs/dbraw/zinc/13/12/93/524131293.db2.gz JLLJHABMEMDYAZ-KHVXQDHOSA-N 0 0 460.599 5.939 50 10 JKCARN COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3[C@@H]3C=CC[C@H]32)c1 ZINC000014550098 524131744 /nfs/dbraw/zinc/13/17/44/524131744.db2.gz FDTUABQPSHVWGC-OASJLCFRSA-N 0 0 460.599 5.939 50 10 JKCARN COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2/N=N/c2cccc(F)c2)cc1OC ZINC000008626895 524143189 /nfs/dbraw/zinc/14/31/89/524143189.db2.gz CVMDEKCZUUITQB-SPMBKGGMSA-N 0 0 465.525 5.701 50 10 JKCARN COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2/N=N/c2cccc(Cl)c2)cc1OC ZINC000008626898 524157623 /nfs/dbraw/zinc/15/76/23/524157623.db2.gz KPFMZJQCPJRIIE-VHDCPZOCSA-N 0 0 481.980 6.215 50 10 JKCARN Cc1ccc(C)c(OCCOc2ccc(Br)cc2/C=C2\SC(=S)N(C)C2=O)c1 ZINC000008915936 524179578 /nfs/dbraw/zinc/17/95/78/524179578.db2.gz JEBFGASJUFZMCS-UNOMPAQXSA-N 0 0 478.433 5.355 50 10 JKCARN COc1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccccc4F)cc3[C@H]3C=CC[C@@H]32)c1OC ZINC000006176979 524187456 /nfs/dbraw/zinc/18/74/56/524187456.db2.gz VVMZJLWTGKRRJZ-RPPIVITFSA-N 0 0 480.561 5.470 50 10 JKCARN Cc1cc(C(=O)[C@@H](C)Oc2c(F)c(F)cc(F)c2F)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000012525040 524199073 /nfs/dbraw/zinc/19/90/73/524199073.db2.gz KILCIFYSGUSBIH-GFCCVEGCSA-N 0 0 457.370 5.902 50 10 JKCARN Cc1ccc(C)n1-c1ccc(C(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cc1 ZINC000064978251 524217310 /nfs/dbraw/zinc/21/73/10/524217310.db2.gz PLXVTXXTVAMAET-UHFFFAOYSA-N 0 0 467.544 5.366 50 10 JKCARN Cc1ccc(C2=C/C(=C\c3ccc(Sc4nnc(-c5cccnc5)n4C)c([N+](=O)[O-])c3)C(=O)O2)cc1 ZINC000012285103 524230210 /nfs/dbraw/zinc/23/02/10/524230210.db2.gz UHXOLJAHSQGDOT-UDWIEESQSA-N 0 0 497.536 5.226 50 10 JKCARN Cc1ccc(C2=NN3C(=NC(=O)/C(=C/c4cccc(OCc5ccccc5)c4)C3=N)S2)cc1 ZINC000033348825 524234296 /nfs/dbraw/zinc/23/42/96/524234296.db2.gz VOFUYOQAKUIJCR-XTOVRFJNSA-N 0 0 452.539 5.241 50 10 JKCARN Cc1cc(C)c(C)c(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCCCC4)c3oc2C(F)(F)F)c1 ZINC000019793911 524251795 /nfs/dbraw/zinc/25/17/95/524251795.db2.gz PDXWDUPWNDEVGY-UHFFFAOYSA-N 0 0 461.480 6.221 50 10 JKCARN COc1ccccc1-n1cnnc1SCC(=O)c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C ZINC000014358300 524305571 /nfs/dbraw/zinc/30/55/71/524305571.db2.gz RMECUGTUSCJDHV-UHFFFAOYSA-N 0 0 487.412 5.965 50 10 JKCARN Cc1cccc(C)c1OCCOc1ccc(/C=C2/C(=N)N3C=CSC3=NC2=O)cc1Br ZINC000020032495 524316178 /nfs/dbraw/zinc/31/61/78/524316178.db2.gz UKSUNOLDJQLLFX-VFHVDCSJSA-N 0 0 498.402 5.301 50 10 JKCARN COc1ccccc1C1CCN(c2ccc(/C=C/C(=O)NCc3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000008647813 524377976 /nfs/dbraw/zinc/37/79/76/524377976.db2.gz QPSNZQUSJCHTCN-WYMLVPIESA-N 0 0 471.557 5.317 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3ccccc3OC)N=C2c2ccc(OC)c(OC)c2)cc1Cl ZINC000027521775 524382675 /nfs/dbraw/zinc/38/26/75/524382675.db2.gz SFJIATKFOPGHRR-MOSHPQCFSA-N 0 0 478.932 5.209 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(OC)c3)N=C2c2ccc(Cl)cc2)c(OC)c1 ZINC000027521604 524382734 /nfs/dbraw/zinc/38/27/34/524382734.db2.gz QUDHUQXODPPTHU-MOSHPQCFSA-N 0 0 478.932 5.209 50 10 JKCARN COc1ccc(N2C(=O)c3cc(I)ccc3N[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000002745994 524397700 /nfs/dbraw/zinc/39/77/00/524397700.db2.gz JYOYNTVJVLPGSZ-JOCHJYFZSA-N 0 0 499.352 5.137 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3cc(-c4cc(C)sc4C)nc4ccc(Cl)cc43)CC2)cc1 ZINC000016392691 524419643 /nfs/dbraw/zinc/41/96/43/524419643.db2.gz HLOGXKBXQINYQP-UHFFFAOYSA-N 0 0 492.044 6.205 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3ccccc3Sc3nccnc3Oc3ccccc3)CC2)cc1 ZINC000033289245 524421097 /nfs/dbraw/zinc/42/10/97/524421097.db2.gz CQKCSUMTGDOAOH-UHFFFAOYSA-N 0 0 498.608 5.391 50 10 JKCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5ccc(C)c(C)c5)cc43)CC2)cc1 ZINC000065001999 524438020 /nfs/dbraw/zinc/43/80/20/524438020.db2.gz BZFPTNFYLKUPJV-UHFFFAOYSA-N 0 0 466.585 5.439 50 10 JKCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5cccc(Cl)c5C)cc43)CC2)cc1 ZINC000065001967 524438863 /nfs/dbraw/zinc/43/88/63/524438863.db2.gz KKAZLEAKEYJNCE-UHFFFAOYSA-N 0 0 487.003 5.784 50 10 JKCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)NCCC5=CCCCC5)cc43)CC2)cc1 ZINC000065002036 524439089 /nfs/dbraw/zinc/43/90/89/524439089.db2.gz WBEALWFKMYFJBZ-UHFFFAOYSA-N 0 0 470.617 5.190 50 10 JKCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5cc(C)ccc5OC)cc43)CC2)cc1 ZINC000065002057 524439281 /nfs/dbraw/zinc/43/92/81/524439281.db2.gz OLKVHVMFLNHUEA-UHFFFAOYSA-N 0 0 482.584 5.139 50 10 JKCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5cccc(C)c5)cc43)CC2)cc1 ZINC000065002067 524439580 /nfs/dbraw/zinc/43/95/80/524439580.db2.gz NUSOFWIUEGUZAQ-UHFFFAOYSA-N 0 0 452.558 5.131 50 10 JKCARN Cc1ccc(CN2c3ccccc3/C(=C3/SC(=S)N([C@@H](C)c4ccccc4)C3=O)C2=O)cc1 ZINC000016805327 524484354 /nfs/dbraw/zinc/48/43/54/524484354.db2.gz QJSGCHBLUQUWOI-XZSMOWGESA-N 0 0 470.619 5.874 50 10 JKCARN Cc1cccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4Cl)c4ccccc34)SC2=S)c1 ZINC000009720759 524531676 /nfs/dbraw/zinc/53/16/76/524531676.db2.gz 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Cc1cc(I)cc2c1N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@H]21 ZINC000006194048 525009859 /nfs/dbraw/zinc/00/98/59/525009859.db2.gz NPNLLIAIQGWQBL-TXPKVOOTSA-N 0 0 466.160 6.189 50 10 JKCARN Cc1ccccc1C(=O)NN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S ZINC000033247529 525057241 /nfs/dbraw/zinc/05/72/41/525057241.db2.gz DFMOOVCIVOLELS-PXLXIMEGSA-N 0 0 460.580 5.120 50 10 JKCARN Cc1cc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)n2Cc2ccccc2)no1 ZINC000044086404 525156285 /nfs/dbraw/zinc/15/62/85/525156285.db2.gz DOYMRKRNMLQWAD-UHFFFAOYSA-N 0 0 483.391 5.388 50 10 JKCARN Cc1ccccc1COc1ccc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1Br ZINC000016213789 525172035 /nfs/dbraw/zinc/17/20/35/525172035.db2.gz PLSYPKCCCSFACQ-GXMOOAJBSA-N 0 0 497.418 5.612 50 10 JKCARN Cc1ccccc1COc1cccc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c1 ZINC000013785771 525174875 /nfs/dbraw/zinc/17/48/75/525174875.db2.gz CACBSNQZYJROMC-FISJVANTSA-N 0 0 451.551 5.878 50 10 JKCARN Cc1ccccc1CSc1nnc(CN(C)Cc2cc(Cl)ccc2O)n1C[C@H]1CCCO1 ZINC000014990611 525188533 /nfs/dbraw/zinc/18/85/33/525188533.db2.gz VCRXNBVCFDCFEJ-OAQYLSRUSA-N 0 0 473.042 5.049 50 10 JKCARN Cc1ccccc1NC(=O)N1Cc2c3c(sc2-n2cccc2[C@@H]1c1ccc(N(C)C)cc1)CCCC3 ZINC000033040563 525252278 /nfs/dbraw/zinc/25/22/78/525252278.db2.gz WBDKRNHHZNKICK-NDEPHWFRSA-N 0 0 496.680 6.929 50 10 JKCARN Cc1cc(OCCOc2cccc(/C=C3\C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2)ccc1Cl ZINC000027549678 525370897 /nfs/dbraw/zinc/37/08/97/525370897.db2.gz RKZPBGVMASXXFQ-VTGHKQSHSA-N 0 0 497.020 5.771 50 10 JKCARN Cc1ccc(OCCOc2ccc(Br)cc2/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000013940427 525424989 /nfs/dbraw/zinc/42/49/89/525424989.db2.gz CWBMSWRUBQUYKF-PDGQHHTCSA-N 0 0 464.406 5.046 50 10 JKCARN Cc1ccc(S(=O)(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000016319771 525558666 /nfs/dbraw/zinc/55/86/66/525558666.db2.gz KGABQQBIAUFNBT-XMMPIXPASA-N 0 0 498.446 5.364 50 10 JKCARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)o1 ZINC000002931743 525559477 /nfs/dbraw/zinc/55/94/77/525559477.db2.gz 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Cc1ccc(-c2ccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)o2)c(Br)c1 ZINC000016284664 525742396 /nfs/dbraw/zinc/74/23/96/525742396.db2.gz DTRCOEVWWKIDIX-XDHOZWIPSA-N 0 0 456.386 6.423 50 10 JKCARN Cc1c(Cl)cccc1NC1=NC(=O)C(=Cc2ccc(O)c(I)c2)S1 ZINC000033348183 525777973 /nfs/dbraw/zinc/77/79/73/525777973.db2.gz QYLYTSNGYLFYFH-OVCLIPMQSA-N 0 0 470.719 5.041 50 10 JKCARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)cc1F ZINC000026842518 525839691 /nfs/dbraw/zinc/83/96/91/525839691.db2.gz PAILBQJVBVSHAR-AWLIUGMOSA-N 0 0 476.577 5.066 50 10 JKCARN Cc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c2-c2ccccc2)cc1 ZINC000006279988 525893008 /nfs/dbraw/zinc/89/30/08/525893008.db2.gz OPGPBJGUPXSWTQ-UHFFFAOYSA-N 0 0 475.548 5.554 50 10 JKCARN Cc1c2cc(Br)ccc2oc1C(=O)N(Cc1ccc(N(C)C)cc1)C[C@H]1CCCO1 ZINC000008613820 525940514 /nfs/dbraw/zinc/94/05/14/525940514.db2.gz YFHMFURSMVZAGV-HXUWFJFHSA-N 0 0 471.395 5.391 50 10 JKCARN Cc1c2cc3c(c(C)c2oc(=O)c1Cc1ccccc1)OCN(c1ccc2c(c1)OCCO2)C3 ZINC000002116890 525961435 /nfs/dbraw/zinc/96/14/35/525961435.db2.gz PDYROXLKJWMTLZ-UHFFFAOYSA-N 0 0 455.510 5.128 50 10 biogenic JKCARN COc1cccc(CNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)c1 ZINC000033031550 526004739 /nfs/dbraw/zinc/00/47/39/526004739.db2.gz AEVHCQOPUKRSKD-UHFFFAOYSA-N 0 0 450.582 6.352 50 10 JKCARN Cc1cc(-c2ccc(/C=C3\SC(=S)N(c4cccc(Cl)c4)C3=O)o2)ccc1[N+](=O)[O-] ZINC000016283205 526039715 /nfs/dbraw/zinc/03/97/15/526039715.db2.gz KFNXIWBZHQDOLT-ODLFYWEKSA-N 0 0 456.932 6.222 50 10 JKCARN Cc1cc(-c2csc(CN(C)CC(=O)Nc3c(C)cc(C)cc3C)n2)c(C)n1-c1ccccn1 ZINC000008708410 526048486 /nfs/dbraw/zinc/04/84/86/526048486.db2.gz NSSDGDSWESSWAH-UHFFFAOYSA-N 0 0 473.646 5.608 50 10 JKCARN Cc1cc(-c2csc(NC(=O)c3ccc(=O)[nH]c3)n2)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000016045689 526048645 /nfs/dbraw/zinc/04/86/45/526048645.db2.gz IURUJWCSGONWTB-UHFFFAOYSA-N 0 0 459.358 5.465 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c(C)n1-c1ccc(Cl)cc1Cl ZINC000013170759 526082063 /nfs/dbraw/zinc/08/20/63/526082063.db2.gz GWDGKXISVGYIAK-HHTSZTKCSA-N 0 0 493.419 6.705 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)c(C)n1-c1cccc(C)c1C ZINC000033532146 526082405 /nfs/dbraw/zinc/08/24/05/526082405.db2.gz CJTLEWYOEWVWGY-JJYAYZJSSA-N 0 0 499.665 6.221 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(SCc4ccccc4)SC3=NC2=O)c(C)n1-c1cc(C)ccc1C ZINC000036082015 526084121 /nfs/dbraw/zinc/08/41/21/526084121.db2.gz PXQJTGUUKMYALT-JJYAYZJSSA-N 0 0 499.665 6.221 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000033851073 526084512 /nfs/dbraw/zinc/08/45/12/526084512.db2.gz KMICXPZZWRMDHK-DOELSWKASA-N 0 0 491.979 5.749 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(c4cccc(C)c4)SC3=NC2=O)c(C)n1Cc1ccccc1 ZINC000002180480 526084615 /nfs/dbraw/zinc/08/46/15/526084615.db2.gz BMDZUPOGOJGYOZ-HGMBWOCJSA-N 0 0 453.571 5.129 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(COc4ccccc4)SC3=NC2=O)c(C)n1-c1ccc(C)cc1 ZINC000033619738 526084772 /nfs/dbraw/zinc/08/47/72/526084772.db2.gz RAVGMXNMHSLLKN-NEAWXCLQSA-N 0 0 469.570 5.101 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(c4cccs4)SC3=NC2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000016225211 526086156 /nfs/dbraw/zinc/08/61/56/526086156.db2.gz TZCGLCCKOCMWRC-GLGSTRKCSA-N 0 0 465.991 5.477 50 10 JKCARN Cc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000008450525 526088323 /nfs/dbraw/zinc/08/83/23/526088323.db2.gz GQCKDMQCWVQCPR-MUFRIFMGSA-N 0 0 491.635 6.659 50 10 JKCARN Cc1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1ccccc1 ZINC000008407629 526088403 /nfs/dbraw/zinc/08/84/03/526088403.db2.gz OSJAPJFODJCWCX-UDWIEESQSA-N 0 0 458.530 6.519 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(COc4cccc(C)c4)SC3=NC2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000009191685 526088781 /nfs/dbraw/zinc/08/87/81/526088781.db2.gz FELMCWBUEKFCNN-ORNHTSQXSA-N 0 0 497.624 5.718 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)c(C)n1-c1ccccc1F ZINC000013787561 526089600 /nfs/dbraw/zinc/08/96/00/526089600.db2.gz RSJKERJSVAFDSR-KAGZEXGGSA-N 0 0 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/nfs/dbraw/zinc/74/31/21/553743121.db2.gz LAFNAZNUEOPMDS-XMHGGMMESA-N 0 0 482.005 5.423 50 10 JKCARN Cc1cc(/C=C2\C(=O)N(C)C(=S)N(c3ccc(C)cc3)C2=O)c(C)n1-c1cccc(C)c1C ZINC000000680418 553753191 /nfs/dbraw/zinc/75/31/91/553753191.db2.gz IDWSTOPEZKOKDT-HZHRSRAPSA-N 0 0 457.599 5.193 50 10 JKCARN Oc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)cc1O ZINC000000684219 553755172 /nfs/dbraw/zinc/75/51/72/553755172.db2.gz GUXCEHUWGUKRCF-OAQYLSRUSA-N 0 0 464.934 5.399 50 10 JKCARN COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3ncnc4sc5c(c43)CCC5)c2C)cc1 ZINC000000707041 553763766 /nfs/dbraw/zinc/76/37/66/553763766.db2.gz BPHXMZSYXYIRMW-UHFFFAOYSA-N 0 0 477.611 5.349 50 10 JKCARN CCN(Cc1ccccc1)c1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1 ZINC000000715267 553768575 /nfs/dbraw/zinc/76/85/75/553768575.db2.gz OPCIKTKEGKEGAA-AREMUKBSSA-N 0 0 455.558 5.084 50 10 JKCARN O=C1C(=Cc2ccc(-c3ccc(F)cc3)o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000000816791 553785567 /nfs/dbraw/zinc/78/55/67/553785567.db2.gz YZWUDQLQCLPYKC-UHFFFAOYSA-N 0 0 468.509 5.834 50 10 JKCARN O=[N+]([O-])c1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccccc4F)cc3[C@@H]3C=CC[C@@H]32)c1 ZINC000000869705 553808198 /nfs/dbraw/zinc/80/81/98/553808198.db2.gz NMPCNLTVYJUYKI-IMWIBFENSA-N 0 0 465.506 5.361 50 10 JKCARN O=c1c2ccc([O-])c(C[NH+]3CCCC3)c2oc(C(F)(F)F)c1Oc1ccccc1Br ZINC000000934298 553872943 /nfs/dbraw/zinc/87/29/43/553872943.db2.gz LTMIYMAXHPKSLK-UHFFFAOYSA-N 0 0 484.268 5.668 50 10 biogenic JKCARN CC[NH+](CC)Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc21 ZINC000000934300 553872991 /nfs/dbraw/zinc/87/29/91/553872991.db2.gz UJIICRYFZKRMMW-UHFFFAOYSA-N 0 0 486.284 5.914 50 10 biogenic JKCARN C[NH+](C)Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc21 ZINC000000934299 553872995 /nfs/dbraw/zinc/87/29/95/553872995.db2.gz IQLROAUYQDVWIV-UHFFFAOYSA-N 0 0 458.230 5.134 50 10 JKCARN COc1ccc(-c2c(=O)c3ccc([O-])c(C[NH+]4CCCCC4)c3oc2C(F)(F)F)cc1OC ZINC000000939996 553876030 /nfs/dbraw/zinc/87/60/30/553876030.db2.gz 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5.377 50 10 JKCARN COc1ccc(-c2ccc(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000001178903 553927706 /nfs/dbraw/zinc/92/77/06/553927706.db2.gz OOCLEPFRQFJOCD-UDWIEESQSA-N 0 0 452.513 5.265 50 10 JKCARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc(F)c(Cl)c1 ZINC000001181159 553928747 /nfs/dbraw/zinc/92/87/47/553928747.db2.gz LGHQUHZBRHPPAM-SXGWCWSVSA-N 0 0 455.363 5.363 50 10 JKCARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccc1C(F)(F)F ZINC000001181700 553929068 /nfs/dbraw/zinc/92/90/68/553929068.db2.gz JCXDPXFDNFSEFJ-WJDWOHSUSA-N 0 0 470.925 5.589 50 10 JKCARN CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c([N+](=O)[O-])c2)SC1=S ZINC000001462150 553975645 /nfs/dbraw/zinc/97/56/45/553975645.db2.gz CXXXIPJCQJRPGE-MOSHPQCFSA-N 0 0 480.571 5.067 50 10 JKCARN CCC[NH+](CCC)Cc1c([O-])ccc2c(=O)c(Oc3ccc(Cl)cc3)c(C(F)(F)F)oc21 ZINC000001791594 553990510 /nfs/dbraw/zinc/99/05/10/553990510.db2.gz MIQUVIOZLYRKLD-UHFFFAOYSA-N 0 0 469.887 6.585 50 10 JKCARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1nc2ccccc2s1 ZINC000001804268 553992011 /nfs/dbraw/zinc/99/20/11/553992011.db2.gz CJSLJHPSRTVPKH-WJDWOHSUSA-N 0 0 460.005 5.180 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cccc(Cl)c1Cl ZINC000001854829 553996684 /nfs/dbraw/zinc/99/66/84/553996684.db2.gz SBEPGSFZEWWDNS-NRARZPPVSA-N 0 0 477.438 6.170 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cccc(Br)c1 ZINC000001866386 553999280 /nfs/dbraw/zinc/99/92/80/553999280.db2.gz WEKBDCKVXMBIKE-LWZSUBOQSA-N 0 0 487.444 5.625 50 10 JKCARN Cc1cc(C(=O)CSc2nc(C)nc3sc(-c4ccccc4)cc32)c(C)n1-c1ccccc1F ZINC000001895992 554001454 /nfs/dbraw/zinc/00/14/54/554001454.db2.gz QNNGIRALOSGUIN-UHFFFAOYSA-N 0 0 487.625 7.188 50 10 JKCARN Cc1ccc(S(=O)(=O)Nc2cc(Sc3nc4ccccc4s3)c(O)c3ccccc23)cc1 ZINC000001896466 554001716 /nfs/dbraw/zinc/00/17/16/554001716.db2.gz LHDQFMROQNZOBB-UHFFFAOYSA-N 0 0 478.620 6.416 50 10 JKCARN Cc1cc(Oc2c(=O)c3ccc([O-])c(C[N@H+]4CCC[C@@H](C)C4)c3oc2C(F)(F)F)cc(C)c1Cl ZINC000001916175 554003808 /nfs/dbraw/zinc/00/38/08/554003808.db2.gz IMQKUZICJOHNLS-CYBMUJFWSA-N 0 0 495.925 6.812 50 10 JKCARN Cc1cc(Oc2c(=O)c3ccc([O-])c(C[N@H+]4CCCC[C@@H]4C)c3oc2C(F)(F)F)cc(C)c1Cl ZINC000001916163 554003829 /nfs/dbraw/zinc/00/38/29/554003829.db2.gz ZSSIOWGFBMMBMA-HNNXBMFYSA-N 0 0 495.925 6.954 50 10 JKCARN O=C1/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C=C(c2ccccc2)N1Cc1ccccc1 ZINC000002059055 554015607 /nfs/dbraw/zinc/01/56/07/554015607.db2.gz PHPIHQWQZVTFFL-QJOMJCCJSA-N 0 0 482.377 7.176 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)SC2=S)cc1 ZINC000002060992 554017075 /nfs/dbraw/zinc/01/70/75/554017075.db2.gz UAJFPWUFKVBFFY-KQWNVCNZSA-N 0 0 453.592 6.254 50 10 JKCARN CCCCCSc1nnc2c(n1)O[C@H](c1ccc(N(C)C)cc1)N(C(C)=O)c1ccccc1-2 ZINC000002094868 554039349 /nfs/dbraw/zinc/03/93/49/554039349.db2.gz HUXGUMWZYNQTEO-XMMPIXPASA-N 0 0 463.607 5.331 50 10 JKCARN COc1ccc2c(c1)c(C(=O)COc1ccc3c(c1)oc(=O)c1cc(OC)ccc31)c(C)n2C ZINC000002095396 554039824 /nfs/dbraw/zinc/03/98/24/554039824.db2.gz LAYRIGKLGXTFOY-UHFFFAOYSA-N 0 0 457.482 5.025 50 10 biogenic JKCARN CCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(N(C)C)cc1)N(C(C)=O)c1ccccc1-2 ZINC000002104250 554044794 /nfs/dbraw/zinc/04/47/94/554044794.db2.gz KNIFWUAYIPCTIA-VWLOTQADSA-N 0 0 477.634 5.721 50 10 JKCARN Cc1c2ccc3c(c2oc(=O)c1Cc1ccccc1)CN(c1ccc(OCc2ccccc2)cc1)CO3 ZINC000002114730 554052832 /nfs/dbraw/zinc/05/28/32/554052832.db2.gz KYGNFEAXANMKDR-UHFFFAOYSA-N 0 0 489.571 6.628 50 10 biogenic JKCARN CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)SC1=S ZINC000002119834 554055110 /nfs/dbraw/zinc/05/51/10/554055110.db2.gz FSOJUVRWLRQQLQ-YVLHZVERSA-N 0 0 468.825 5.903 50 10 JKCARN O=C1OC(c2ccccc2)OC(=O)C1=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000002120967 554056032 /nfs/dbraw/zinc/05/60/32/554056032.db2.gz PAAIQKAHVZMURW-UHFFFAOYSA-N 0 0 478.331 6.179 50 10 JKCARN COc1ccc(N2COc3c(C)c4oc(=O)c(Cc5ccccc5)c(C)c4cc3C2)cc1OC ZINC000002123929 554057339 /nfs/dbraw/zinc/05/73/39/554057339.db2.gz LNNNFUZBAGXMAH-UHFFFAOYSA-N 0 0 457.526 5.374 50 10 biogenic JKCARN CCCC[N@H+](C)Cc1c([O-])ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc21 ZINC000002135809 554062098 /nfs/dbraw/zinc/06/20/98/554062098.db2.gz HOAADLUXPWZKTQ-UHFFFAOYSA-N 0 0 484.346 5.266 50 10 biogenic JKCARN O=C1/C(=C/c2ccc(I)cc2)SC(=S)N1CNc1ccccc1Cl ZINC000002165605 554075386 /nfs/dbraw/zinc/07/53/86/554075386.db2.gz GBBHPPCVTHRAER-DHDCSXOGSA-N 0 0 486.787 5.215 50 10 JKCARN COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2F)c1C ZINC000002178429 554078625 /nfs/dbraw/zinc/07/86/25/554078625.db2.gz CCXGPTTUQOMAFG-HZHRSRAPSA-N 0 0 474.532 5.115 50 10 JKCARN CCOC(=O)C1=NN(c2ccccc2)C2=NC3=C(CCc4ccccc43)[C@H](c3ccc(N(C)C)cc3)N12 ZINC000002181127 554079907 /nfs/dbraw/zinc/07/99/07/554079907.db2.gz LFUGEEUWVQPFHA-MHZLTWQESA-N 0 0 491.595 5.220 50 10 JKCARN O=C(COC(=O)c1ccc2c3c1[C@@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@H]21)c1ccc(-c2ccccc2)cc1 ZINC000002187576 554084040 /nfs/dbraw/zinc/08/40/40/554084040.db2.gz RPQFBESSZOJUTR-YYGZZXRFSA-N 0 0 487.599 6.546 50 10 JKCARN CCOC(=O)c1ccc(-c2ccc(/C=C3\C=C(c4ccccc4)N(c4ccc(F)c(C)c4)C3=O)o2)cc1 ZINC000002189181 554084886 /nfs/dbraw/zinc/08/48/86/554084886.db2.gz FJYLLQFVDDCJSA-HKOYGPOVSA-N 0 0 493.534 7.042 50 10 JKCARN CCCCOc1ccccc1/C=C1\SC(=S)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000002194875 554088648 /nfs/dbraw/zinc/08/86/48/554088648.db2.gz SJIJMFXYIPLASH-PGMHBOJBSA-N 0 0 479.627 5.069 50 10 JKCARN COc1ccc(-n2c(-c3ccccc3)c3c(c2-c2ccccc2)C(=O)c2ccccc2C3=O)cc1 ZINC000002227584 554104138 /nfs/dbraw/zinc/10/41/38/554104138.db2.gz OJYVAAZYRGLXCK-UHFFFAOYSA-N 0 0 455.513 6.595 50 10 JKCARN CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)cc1 ZINC000002228378 554104299 /nfs/dbraw/zinc/10/42/99/554104299.db2.gz SSUSOXMRZXBJAJ-JLPGSUDCSA-N 0 0 491.682 6.575 50 10 JKCARN CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(SCC)cc2)SC1=S ZINC000002245261 554110863 /nfs/dbraw/zinc/11/08/63/554110863.db2.gz NNVGAOWHMGQHFX-QJOMJCCJSA-N 0 0 493.723 7.043 50 10 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Cc1ccc2c(c1)N1[C@@H](C(=O)c3ccccc3)[C@H](c3ccccc3)C3(C(=O)c4ccccc4C3=O)[C@@H]1C=C2 ZINC000008918026 554813736 /nfs/dbraw/zinc/81/37/36/554813736.db2.gz HVPZVBCCFCMKRP-OIFRRMEBSA-N 0 0 495.578 6.311 50 10 biogenic JKCARN CCOc1cc(Cl)c(Cl)c([C@H]2Nc3sc4c(c3C(=O)N2)CC[C@@H](C(C)(C)CC)C4)c1O ZINC000008920855 554817706 /nfs/dbraw/zinc/81/77/06/554817706.db2.gz NRJMLNGSGVPUQR-BIBXISHDSA-N 0 0 483.461 7.129 50 10 JKCARN CCOc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)ccc1O[C@@H](C)c1ccccc1 ZINC000008922452 554819322 /nfs/dbraw/zinc/81/93/22/554819322.db2.gz CXBRMDHLKHGFHR-SQYHTCOISA-N 0 0 488.491 5.407 50 10 JKCARN COc1cccc(OCCOc2ccc(Cl)cc2/C=C2\C(=O)N(c3ccccc3)N=C2C)c1 ZINC000008983811 554847961 /nfs/dbraw/zinc/84/79/61/554847961.db2.gz QERIBPBAGAXVGP-JLPGSUDCSA-N 0 0 462.933 5.613 50 10 JKCARN CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCc1ccccc1F ZINC000008984577 554848381 /nfs/dbraw/zinc/84/83/81/554848381.db2.gz UEHRACBHRNDAMN-FYJGNVAPSA-N 0 0 464.924 6.263 50 10 JKCARN CCOc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OCc1ccccc1Cl ZINC000009007911 554861534 /nfs/dbraw/zinc/86/15/34/554861534.db2.gz TYWIKXKKBAVMHV-XSBGCYDXSA-N 0 0 482.993 5.593 50 10 JKCARN CN(C)c1ccc(C=C2N=C(SCC(=O)c3ccc[nH]3)N(c3ccc(OC(F)F)cc3)C2=O)cc1 ZINC000009033896 554868128 /nfs/dbraw/zinc/86/81/28/554868128.db2.gz NDYMQDMBEBSRAL-STZFKDTASA-N 0 0 496.539 5.042 50 10 JKCARN COC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(c1ccc(OCc2ccccc2)cc1)C3 ZINC000009060624 554878493 /nfs/dbraw/zinc/87/84/93/554878493.db2.gz JPYLQOWEGAZKLW-UHFFFAOYSA-N 0 0 485.536 5.061 50 10 JKCARN COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1 ZINC000009076541 554887857 /nfs/dbraw/zinc/88/78/57/554887857.db2.gz OPHHBYXBFLPOJE-GMQQYTKMSA-N 0 0 491.587 5.744 50 10 JKCARN CCC(=O)N(CC[C@@]1(c2ccccc2OC)CCO[C@@H](C(C)C)C1)Cc1ccc(N(C)C)cc1 ZINC000009076537 554887896 /nfs/dbraw/zinc/88/78/96/554887896.db2.gz NUNZVQCWCLIKRE-XRKRLSELSA-N 0 0 466.666 5.663 50 10 JKCARN Cc1ccc(S(=O)(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009086550 554888770 /nfs/dbraw/zinc/88/87/70/554888770.db2.gz WNXUGYALXBEDIV-XMMPIXPASA-N 0 0 453.995 5.254 50 10 JKCARN CC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000009087945 554889787 /nfs/dbraw/zinc/88/97/87/554889787.db2.gz SUMIHMPKXQSMDL-DSNGMDLFSA-N 0 0 488.370 6.016 50 10 JKCARN CC(=O)[C@H]1[C@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000009089716 554890476 /nfs/dbraw/zinc/89/04/76/554890476.db2.gz UIOCVXAKKKONAX-DSITVLBTSA-N 0 0 498.376 5.472 50 10 JKCARN CC(=O)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3c4ccccc4ccc3N21 ZINC000009090044 554890988 /nfs/dbraw/zinc/89/09/88/554890988.db2.gz YQABZEKEFAZJFG-SSBOKUKZSA-N 0 0 469.540 5.862 50 10 JKCARN CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)c1cc(C)n(-c2ccc(C)c(C)c2)c1C ZINC000009111785 554899253 /nfs/dbraw/zinc/89/92/53/554899253.db2.gz ALPQTPFWOLVORQ-UHFFFAOYSA-N 0 0 493.677 5.200 50 10 JKCARN CCCCCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000009136094 554932436 /nfs/dbraw/zinc/93/24/36/554932436.db2.gz IPJLKCVIONTONL-MQBJAROCSA-N 0 0 498.718 5.267 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)ccc1OCCSc1cccc2ccccc21 ZINC000009136909 554932883 /nfs/dbraw/zinc/93/28/83/554932883.db2.gz FNGPERMQFPRTOT-ULJHMMPZSA-N 0 0 495.691 6.631 50 10 JKCARN O=C1/C(=C/c2ccc(OCCCOc3ccccc3)cc2)SC(=S)N1Cc1ccccc1 ZINC000009137329 554933078 /nfs/dbraw/zinc/93/30/78/554933078.db2.gz AAAZUDMRBMIDOO-MOHJPFBDSA-N 0 0 461.608 5.936 50 10 JKCARN CCOC(=O)c1cc(C)n(-c2ccc(C(=O)Nc3nc4ccc(OCC)cc4s3)cc2)c1C ZINC000009153319 554942682 /nfs/dbraw/zinc/94/26/82/554942682.db2.gz NUHZBFZLQXDOIH-UHFFFAOYSA-N 0 0 463.559 5.532 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1ccc(C(C)C)cc1 ZINC000009158798 554948570 /nfs/dbraw/zinc/94/85/70/554948570.db2.gz HFWWKBHMUWSZLF-RQFVJUFOSA-N 0 0 457.559 5.478 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000009158995 554948590 /nfs/dbraw/zinc/94/85/90/554948590.db2.gz DVYUTVOGTUTNDC-ZHQYWZIOSA-N 0 0 494.502 5.175 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(c4cccc(C)c4)SC3=NC2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000009159032 554948815 /nfs/dbraw/zinc/94/88/15/554948815.db2.gz YOUBTFVGNFMYAI-WNGCWRAYSA-N 0 0 467.598 5.687 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(CCC4CCCCC4)SC3=NC2=O)c(C)n1-c1ccccc1F ZINC000009159776 554949487 /nfs/dbraw/zinc/94/94/87/554949487.db2.gz DCSFPCKYJQGHCH-LKYSWNIESA-N 0 0 477.609 6.213 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccccc4F)SC3=NC2=O)c(C)n1-c1ccc2ccccc2c1 ZINC000009159937 554949822 /nfs/dbraw/zinc/94/98/22/554949822.db2.gz SPOVGKIAWLCDPW-CORGUDEYSA-N 0 0 493.567 6.054 50 10 JKCARN CC(NCc1ccccc1Cl)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000009160862 554950026 /nfs/dbraw/zinc/95/00/26/554950026.db2.gz DVNBLIFSCPGPIS-CJLVFECKSA-N 0 0 458.974 5.764 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000009161217 554950258 /nfs/dbraw/zinc/95/02/58/554950258.db2.gz BVWLGPMNLZZICO-MDSNLERGSA-N 0 0 495.395 5.463 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)c(C)n1-c1ccc2ccccc2c1 ZINC000009161315 554950296 /nfs/dbraw/zinc/95/02/96/554950296.db2.gz QJFUAGIXEOAVBB-LHFQHGSDSA-N 0 0 489.604 6.109 50 10 JKCARN CCC(CC)C1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(Cl)c4)c3C)C2=N)S1 ZINC000009161401 554950310 /nfs/dbraw/zinc/95/03/10/554950310.db2.gz NGJVBCCOBCKBSB-PELVVCESSA-N 0 0 488.444 6.456 50 10 JKCARN COc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)cc1 ZINC000009187053 554959366 /nfs/dbraw/zinc/95/93/66/554959366.db2.gz OAIDSWHZXOREAD-HZHRSRAPSA-N 0 0 490.606 5.427 50 10 JKCARN Cc1ccc(COc2cccc(/C=C3\SC(=S)N(c4ccc(Cl)c(Cl)c4)C3=O)c2)cc1 ZINC000009188551 554960671 /nfs/dbraw/zinc/96/06/71/554960671.db2.gz FQVFLAZRTUXHQL-UUYOSTAYSA-N 0 0 486.445 7.287 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)cc1Cl ZINC000009188593 554960926 /nfs/dbraw/zinc/96/09/26/554960926.db2.gz YUYRHBRWOFWOAF-PFONDFGASA-N 0 0 465.781 5.139 50 10 JKCARN CCC(CC)C1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cc(Cl)ccc4C)c3C)C2=N)S1 ZINC000009192063 554964818 /nfs/dbraw/zinc/96/48/18/554964818.db2.gz TVIAUIHJZPEJMA-QNCHGFICSA-N 0 0 468.026 6.111 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)c(C)n1-c1cccc2ccccc21 ZINC000009192198 554965066 /nfs/dbraw/zinc/96/50/66/554965066.db2.gz ZACWWZGCIOFBBO-QRPNVLAJSA-N 0 0 476.565 5.310 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1ccc(C(C)C)cc1 ZINC000009192282 554965072 /nfs/dbraw/zinc/96/50/72/554965072.db2.gz FJVSFUJSSTXMGT-MLIHYKQFSA-N 0 0 459.497 5.399 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(Cc4cccs4)SC3=NC2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000009193174 554966765 /nfs/dbraw/zinc/96/67/65/554966765.db2.gz DYCLNYPOYBDXQD-OQDPOPDBSA-N 0 0 473.627 5.634 50 10 JKCARN 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/nfs/dbraw/zinc/62/74/58/555627458.db2.gz WEPKMRGPWNGFJQ-MHECFPHRSA-N 0 0 452.894 5.011 50 10 JKCARN COc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(Cl)ccc4O)=NN32)cc1OC ZINC000020071182 555627469 /nfs/dbraw/zinc/62/74/69/555627469.db2.gz QCIZOYHKQGQNJU-CLOONOSVSA-N 0 0 466.921 5.314 50 10 JKCARN COc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(Cl)ccc4O)=NN32)cc1OC ZINC000020071179 555627511 /nfs/dbraw/zinc/62/75/11/555627511.db2.gz QCIZOYHKQGQNJU-UQBPGWFLSA-N 0 0 466.921 5.314 50 10 JKCARN COc1cc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(Cl)ccc4O)=NN32)ccc1O ZINC000020071222 555627526 /nfs/dbraw/zinc/62/75/26/555627526.db2.gz WEPKMRGPWNGFJQ-KOSHJBKYSA-N 0 0 452.894 5.011 50 10 JKCARN COc1ccc(O)c(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)c(OC)c2)c1 ZINC000020071304 555627587 /nfs/dbraw/zinc/62/75/87/555627587.db2.gz GIASCEJOXPQNAW-NBGIEHNGSA-N 0 0 466.921 5.314 50 10 JKCARN COc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(Cl)ccc4O)=NN32)cc1O ZINC000020071204 555627599 /nfs/dbraw/zinc/62/75/99/555627599.db2.gz ANSUCXYFEVGAAW-UUOWRZLLSA-N 0 0 452.894 5.011 50 10 JKCARN COc1ccc(O)c(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(OC)c2OC)c1 ZINC000020071310 555627631 /nfs/dbraw/zinc/62/76/31/555627631.db2.gz GNDUCWQGPSNIKA-NBGIEHNGSA-N 0 0 466.921 5.314 50 10 JKCARN COc1cc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(Cl)ccc4O)=NN32)ccc1O ZINC000020071216 555627633 /nfs/dbraw/zinc/62/76/33/555627633.db2.gz WEPKMRGPWNGFJQ-UUOWRZLLSA-N 0 0 452.894 5.011 50 10 JKCARN O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C/c1ccc(OCc2ccccc2)cc1 ZINC000013811301 555627875 /nfs/dbraw/zinc/62/78/75/555627875.db2.gz NNFBVPZALIRGAR-LGUFXXKBSA-N 0 0 469.610 5.054 50 10 JKCARN CCc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(c5ccccc5Cl)SC4=NC3=O)c2C)cc1 ZINC000013811429 555628083 /nfs/dbraw/zinc/62/80/83/555628083.db2.gz GBFIMKNKQXZUGE-QKRKUQNHSA-N 0 0 488.016 5.977 50 10 JKCARN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 ZINC000020073521 555628222 /nfs/dbraw/zinc/62/82/22/555628222.db2.gz YFRKKKZKGIGVDN-PXLXIMEGSA-N 0 0 480.977 5.168 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccccc4)SC3=NC2=O)c(C)n1-c1cccc2ccccc21 ZINC000013811557 555628424 /nfs/dbraw/zinc/62/84/24/555628424.db2.gz OGFFLAXRDFHZTR-FMQLZUAWSA-N 0 0 475.577 5.915 50 10 JKCARN Cc1cccc(N2CCN(CN3C(=O)/C(=C\c4ccc(C(C)(C)C)cc4)SC3=S)CC2)c1 ZINC000020079746 555628797 /nfs/dbraw/zinc/62/87/97/555628797.db2.gz HCHGBZROIIPHMI-HAVVHWLPSA-N 0 0 465.688 5.273 50 10 JKCARN Cc1ccc([C@H]2N=C(c3ccc4c(c3)OCO4)C[C@@H](c3cc(Br)ccc3O)N2)cc1 ZINC000013831068 555630350 /nfs/dbraw/zinc/63/03/50/555630350.db2.gz QIYDBJWWUSKSPH-RDPSFJRHSA-N 0 0 465.347 5.414 50 10 JKCARN Oc1ccccc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000013831075 555630395 /nfs/dbraw/zinc/63/03/95/555630395.db2.gz BJTJMIBKMCIMIU-AUSIDOKSSA-N 0 0 451.320 5.106 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Br)c1OCCOc1cccc(C)c1 ZINC000013893056 555640960 /nfs/dbraw/zinc/64/09/60/555640960.db2.gz AWZXKVNRAGGDGV-LDADJPATSA-N 0 0 494.432 5.055 50 10 JKCARN N=C1/C(=C\c2cccn2CCOc2ccccc2Cl)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000013893704 555641484 /nfs/dbraw/zinc/64/14/84/555641484.db2.gz BINLTGUSIMZZLE-PUHVNPJNSA-N 0 0 474.973 5.525 50 10 JKCARN COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1OCc1ccc(Cl)cc1Cl ZINC000013895821 555643125 /nfs/dbraw/zinc/64/31/25/555643125.db2.gz ZNXNOYZCUCUBGJ-MTJSOVHGSA-N 0 0 467.352 6.387 50 10 JKCARN O=C1/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2F)SC(=S)N1Cc1ccccc1 ZINC000013896249 555643412 /nfs/dbraw/zinc/64/34/12/555643412.db2.gz JQQMPFLYZCDCJB-XKZIYDEJSA-N 0 0 480.542 5.714 50 10 JKCARN CC(C)(C)c1ccc(OCCOc2ccccc2/C=C2\SC(=S)N(c3ccccc3)C2=O)cc1 ZINC000013898386 555644936 /nfs/dbraw/zinc/64/49/36/555644936.db2.gz DXPFSVPWAWFCDS-PLRJNAJWSA-N 0 0 489.662 6.848 50 10 JKCARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)o1 ZINC000013898727 555645180 /nfs/dbraw/zinc/64/51/80/555645180.db2.gz LZFZFMFOQBEODV-WPTKKBASSA-N 0 0 479.518 5.063 50 10 JKCARN O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(C(F)(F)F)=NN1c1ccc(Cl)cc1 ZINC000013899525 555645762 /nfs/dbraw/zinc/64/57/62/555645762.db2.gz VFXBDTUFVDJTPL-BOPFTXTBSA-N 0 0 451.231 6.602 50 10 JKCARN CCOc1cc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)c(Br)cc1O ZINC000013914285 555646058 /nfs/dbraw/zinc/64/60/58/555646058.db2.gz ZRXRSQUELKJYGQ-CHHVJCJISA-N 0 0 469.257 5.378 50 10 JKCARN O=C1/C(=C/c2cc(Cl)ccc2OCCOc2ccccc2)SC(=S)N1c1ccccc1 ZINC000013940058 555650217 /nfs/dbraw/zinc/65/02/17/555650217.db2.gz QVGLNFRHLUPOJH-JWGURIENSA-N 0 0 467.999 6.204 50 10 JKCARN Cc1cc(C)cc(OCCOc2ccc(/C=C3/C(=N)N4N=C(CC(C)C)SC4=NC3=O)cc2)c1 ZINC000013940303 555650559 /nfs/dbraw/zinc/65/05/59/555650559.db2.gz JMIWBHOYFBVRGZ-ZKNSXIRRSA-N 0 0 476.602 5.427 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000013940570 555651505 /nfs/dbraw/zinc/65/15/05/555651505.db2.gz SKUPBWOIVLHIRW-BKUYFWCQSA-N 0 0 470.015 6.302 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3cccc(OCCOc4ccc(C)cc4)c3)C2=N)S1 ZINC000013941833 555652680 /nfs/dbraw/zinc/65/26/80/555652680.db2.gz UJMMOXRJZZVTTB-BRDBGPSPSA-N 0 0 462.575 5.262 50 10 JKCARN CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(C(C)(C)C)cc3)c(OC)c2)SC1=S ZINC000013942212 555653212 /nfs/dbraw/zinc/65/32/12/555653212.db2.gz MIIYEBZOBVNPEC-JWGURIENSA-N 0 0 471.644 5.672 50 10 JKCARN CC[C@@H](C)c1ccccc1OCCOc1ccc(Br)cc1C=C1SC(=S)NC1=O ZINC000013942423 555653300 /nfs/dbraw/zinc/65/33/00/555653300.db2.gz KHXVGCQHKSMMLO-KELUXRKGSA-N 0 0 492.460 5.909 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccc(Cl)c(C)c4)cc3)C2=N)S1 ZINC000013942777 555654202 /nfs/dbraw/zinc/65/42/02/555654202.db2.gz CLNSFGVPVUUNOV-VVHVNJFJSA-N 0 0 497.020 5.916 50 10 JKCARN N=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N=C2SC(c3ccccc3Cl)=NN21 ZINC000013943100 555654377 /nfs/dbraw/zinc/65/43/77/555654377.db2.gz HIPVYPWDGMMRGE-MLDLNWIHSA-N 0 0 477.889 5.176 50 10 JKCARN COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2F)c1C ZINC000014009297 555669227 /nfs/dbraw/zinc/66/92/27/555669227.db2.gz JHCUCFLMPWIIMX-STZFKDTASA-N 0 0 490.531 5.128 50 10 JKCARN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C ZINC000014010060 555669716 /nfs/dbraw/zinc/66/97/16/555669716.db2.gz IZBIOHADQAYYES-WKRCLWGVSA-N 0 0 489.399 5.253 50 10 JKCARN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C ZINC000014010063 555669754 /nfs/dbraw/zinc/66/97/54/555669754.db2.gz IZBIOHADQAYYES-GTBBCORBSA-N 0 0 489.399 5.253 50 10 JKCARN CCOC(=O)N1CCN([C@@H](c2ccc(N(C)C)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 ZINC000020192084 555693249 /nfs/dbraw/zinc/69/32/49/555693249.db2.gz MWOXSFHZHQQVAF-SANMLTNESA-N 0 0 495.708 5.917 50 10 JKCARN N=C1/C(=C/c2cccn2-c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000020210810 555703291 /nfs/dbraw/zinc/70/32/91/555703291.db2.gz QBKTURONNTYQBU-KUYAPCGNSA-N 0 0 475.917 5.343 50 10 JKCARN Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2cccc(Cl)c2)N3)c1 ZINC000014166069 555718984 /nfs/dbraw/zinc/71/89/84/555718984.db2.gz FTKKVBGONZFKBS-UFPGJGBJSA-N 0 0 465.018 6.584 50 10 JKCARN Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(Cl)c1)N2 ZINC000014166084 555719050 /nfs/dbraw/zinc/71/90/50/555719050.db2.gz DBOJZKQDBJNHBA-CZSZKKDXSA-N 0 0 485.436 6.929 50 10 JKCARN COC(=O)c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000014166060 555719066 /nfs/dbraw/zinc/71/90/66/555719066.db2.gz HLWMVSWXILODEG-DXBVXKBHSA-N 0 0 488.609 5.717 50 10 JKCARN COc1ccc(Cl)c2c1N[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1CC=C[C@@H]21 ZINC000014186361 555727863 /nfs/dbraw/zinc/72/78/63/555727863.db2.gz JKVSPWFRFSQSPU-CZSZKKDXSA-N 0 0 452.381 7.408 50 10 JKCARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCSc1ccc(C)cc1 ZINC000020235988 555729175 /nfs/dbraw/zinc/72/91/75/555729175.db2.gz GVCBYPCXIRSKSA-YUIYYNKLSA-N 0 0 463.559 5.015 50 10 JKCARN Cc1cccc(C2=NN3C(=NC(=O)/C(=C/c4ccc(Sc5cccc6ccccc65)o4)C3=N)S2)c1 ZINC000020238773 555732509 /nfs/dbraw/zinc/73/25/09/555732509.db2.gz MFMXBHVYQWUORN-VTPTUSAFSA-N 0 0 494.601 6.560 50 10 JKCARN CCCCCC1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)C2=N)S1 ZINC000020238725 555732540 /nfs/dbraw/zinc/73/25/40/555732540.db2.gz KUFKLDQDWGFAEN-YPCMJIQLSA-N 0 0 467.507 5.063 50 10 JKCARN N=C1/C(=C\c2ccc(Sc3cccc4ccccc43)o2)C(=O)N=C2SC(c3ccco3)=NN21 ZINC000020238785 555732718 /nfs/dbraw/zinc/73/27/18/555732718.db2.gz TYPGSIOSNWWEGY-IXLJKPNMSA-N 0 0 470.535 5.844 50 10 JKCARN CC[C@H](C1=NN2C(=NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=N)S1)c1ccccc1 ZINC000020238900 555732849 /nfs/dbraw/zinc/73/28/49/555732849.db2.gz BPMSFIBIRVUJOE-DDYLUDGGSA-N 0 0 499.552 5.976 50 10 JKCARN COc1ccc(N2CCN([C@@H](c3nnc(-c4ccccc4Cl)o3)c3ccccc3)CC2)cc1 ZINC000020249060 555743431 /nfs/dbraw/zinc/74/34/31/555743431.db2.gz CKIFAYPZHGFDHT-XMMPIXPASA-N 0 0 460.965 5.310 50 10 JKCARN N=C1/C(=C\c2ccc(SCc3ccc(Cl)cc3)o2)C(=O)N=C2SC(c3cccs3)=NN21 ZINC000020324624 555772592 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O=C(OCc1cc(Cl)ccc1OC(F)F)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000012555347 556040684 /nfs/dbraw/zinc/04/06/84/556040684.db2.gz OIRMDJHFNMSFHC-UHFFFAOYSA-N 0 0 477.246 5.727 50 10 JKCARN COc1ccccc1N(C(C)=O)c1nc(CSc2ncc(-c3ccccc3)n2C)cs1 ZINC000012559379 556049985 /nfs/dbraw/zinc/04/99/85/556049985.db2.gz PSFHHVWVTHBHSW-UHFFFAOYSA-N 0 0 450.589 5.529 50 10 JKCARN COc1ccc(N2CCN(c3cc(C(=O)NCCC4=CCCCC4)c4ccccc4n3)CC2)cc1 ZINC000023430321 556055479 /nfs/dbraw/zinc/05/54/79/556055479.db2.gz YTZWPCNPUHLUQM-UHFFFAOYSA-N 0 0 470.617 5.190 50 10 JKCARN CCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2c(C)cc(C)cc2C)SC1=S ZINC000012562752 556056921 /nfs/dbraw/zinc/05/69/21/556056921.db2.gz RAWKWRKWWVIIIC-XQNSMLJCSA-N 0 0 475.683 6.856 50 10 JKCARN COC(=O)C1CCN(C(=O)CCc2ccc(-c3ccc(Cl)cc3)n2-c2ccc(OC)cc2)CC1 ZINC000023440483 556059817 /nfs/dbraw/zinc/05/98/17/556059817.db2.gz XCIGQMWZSHVTAT-UHFFFAOYSA-N 0 0 480.992 5.151 50 10 JKCARN Cc1cc(C(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000012565138 556061771 /nfs/dbraw/zinc/06/17/71/556061771.db2.gz ZQMIMQYHHLJDHU-UHFFFAOYSA-N 0 0 481.417 5.683 50 10 JKCARN Cc1ccc(NC(=O)CCCN2C(=O)/C(=C\c3ccccc3OC(F)F)SC2=S)cc1Cl ZINC000015906219 556063371 /nfs/dbraw/zinc/06/33/71/556063371.db2.gz RMSPSEIILXXJLW-WOJGMQOQSA-N 0 0 496.988 5.870 50 10 JKCARN CC(=O)N[C@@H](NC(=S)Nc1ccc(/N=N/c2ccccc2C)cc1C)C(Cl)(Cl)Cl ZINC000015919682 556067244 /nfs/dbraw/zinc/06/72/44/556067244.db2.gz VCYRUPBRKOLUJP-QUNNOBFSSA-N 0 0 472.829 5.838 50 10 JKCARN Cc1cc(C(=O)COc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(C)n1-c1ccc(C)cc1 ZINC000012568430 556069025 /nfs/dbraw/zinc/06/90/25/556069025.db2.gz VUILXMIHKLFAAG-UHFFFAOYSA-N 0 0 494.635 7.214 50 10 JKCARN CCOc1cc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)cc(Cl)c1OCC ZINC000015930888 556070120 /nfs/dbraw/zinc/07/01/20/556070120.db2.gz WETIQNYMWHTSHR-MFOYZWKCSA-N 0 0 452.860 5.962 50 10 JKCARN O=C(Nc1ccc(Nc2cccc3ccccc32)c2c1C(=O)c1ccccc1C2=O)c1ccccc1 ZINC000023477813 556074669 /nfs/dbraw/zinc/07/46/69/556074669.db2.gz WPZYPULDADILSU-UHFFFAOYSA-N 0 0 468.512 6.611 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOc1cccc(C(F)(F)F)c1 ZINC000015945522 556081828 /nfs/dbraw/zinc/08/18/28/556081828.db2.gz RBKXTJIGYUFMLP-WQRHYEAKSA-N 0 0 469.506 5.003 50 10 JKCARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cc4ccccc4Cl)ccc2O)N3)C1 ZINC000015947015 556084411 /nfs/dbraw/zinc/08/44/11/556084411.db2.gz YLXAKEMYECZHST-QFIPXVFZSA-N 0 0 498.004 5.641 50 10 JKCARN Cc1cc(C)c(C)c(C(=O)COC(=O)c2ccc3nc4c5ccccc5c5ccccc5c4nc3c2)c1C ZINC000012656560 556099429 /nfs/dbraw/zinc/09/94/29/556099429.db2.gz PXFIRCSXTPQSPB-UHFFFAOYSA-N 0 0 498.582 7.363 50 10 JKCARN O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12 ZINC000015999122 556104147 /nfs/dbraw/zinc/10/41/47/556104147.db2.gz HRCYYOSZZCDMHA-AWCRTANDSA-N 0 0 499.541 6.142 50 10 JKCARN Cc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1 ZINC000016001121 556105973 /nfs/dbraw/zinc/10/59/73/556105973.db2.gz QNPILTYMXWVDIB-DTXPUJKBSA-N 0 0 495.578 6.311 50 10 JKCARN CC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccc(C)cc3N21 ZINC000016001265 556106512 /nfs/dbraw/zinc/10/65/12/556106512.db2.gz DHXZRFZTLGESMD-JIMJEQGWSA-N 0 0 467.952 5.671 50 10 JKCARN CC(=O)[C@@H]1[C@@H](c2ccc(C(C)C)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N21 ZINC000016007288 556107978 /nfs/dbraw/zinc/10/79/78/556107978.db2.gz YFAQUBVEBMOEIZ-UPRLRBBYSA-N 0 0 496.006 6.486 50 10 JKCARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N21 ZINC000016007556 556108007 /nfs/dbraw/zinc/10/80/07/556108007.db2.gz DVWSSKABWQUDNR-GVAUOCQISA-N 0 0 480.539 5.269 50 10 JKCARN CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 ZINC000016031601 556116735 /nfs/dbraw/zinc/11/67/35/556116735.db2.gz JUVWKLNEQWVVNU-KTHGQWMESA-N 0 0 492.660 5.458 50 10 biogenic JKCARN CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(F)cc1)N1CCOCC1)c(O)c1ccccc21 ZINC000024102787 556121617 /nfs/dbraw/zinc/12/16/17/556121617.db2.gz JSMIYSANCKIMND-XMMPIXPASA-N 0 0 463.505 5.337 50 10 JKCARN O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Br)cc1)N2)N1CCCCCC1 ZINC000016156542 556127155 /nfs/dbraw/zinc/12/71/55/556127155.db2.gz CRXMZSSIDMULFK-LGVFNWMJSA-N 0 0 451.408 6.292 50 10 JKCARN CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(C)cc1)[NH+]1CCOCC1)c([O-])c1ccccc21 ZINC000024303260 556128885 /nfs/dbraw/zinc/12/88/85/556128885.db2.gz IJYZTZLQIZHYNB-RUZDIDTESA-N 0 0 459.542 5.507 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(SCc4ccccc4)SC3=NC2=O)c(C)n1-c1ccccc1 ZINC000016213360 556129291 /nfs/dbraw/zinc/12/92/91/556129291.db2.gz FHPMCXKQOMHWKP-TUKHXMGSSA-N 0 0 471.611 5.604 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1ccc(Br)cc1 ZINC000016212722 556129326 /nfs/dbraw/zinc/12/93/26/556129326.db2.gz FDLRWURSTAVCPR-GLGSTRKCSA-N 0 0 494.374 5.117 50 10 JKCARN Cc1cc(C(=O)CSc2nnc([C@@H](C)Oc3ccc(F)cc3)o2)c(C)n1-c1cccc(F)c1 ZINC000024647722 556143691 /nfs/dbraw/zinc/14/36/91/556143691.db2.gz VNKZWXVEOFECMA-MRXNPFEDSA-N 0 0 469.513 5.870 50 10 JKCARN CC(C)(C)c1ccc(Oc2nc3ccccn3c(=O)c2/C=C2\SC(N3CCCCC3)=NC2=O)cc1 ZINC000016734876 556156243 /nfs/dbraw/zinc/15/62/43/556156243.db2.gz OABQCKYCBVHYDP-FXBPSFAMSA-N 0 0 488.613 5.241 50 10 JKCARN CC[C@H](NC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(SC)cc1)c1ccccc1 ZINC000025146634 556185010 /nfs/dbraw/zinc/18/50/10/556185010.db2.gz ZCHNFJZBSBNSJT-NDEPHWFRSA-N 0 0 484.665 7.075 50 10 JKCARN COc1ccc(-c2ccc(CCC(=O)NCc3cc(F)ccc3F)n2-c2ccc(SC)cc2)cc1 ZINC000025148391 556187381 /nfs/dbraw/zinc/18/73/81/556187381.db2.gz KAYPETXXCQDRCM-UHFFFAOYSA-N 0 0 492.591 6.402 50 10 JKCARN COc1ccc(-c2ccc(CCC(=O)N[C@@H]3CCCc4ccccc43)n2-c2ccc(SC)cc2)cc1 ZINC000025150805 556191535 /nfs/dbraw/zinc/19/15/35/556191535.db2.gz UFBVLCUZKWQRPR-GDLZYMKVSA-N 0 0 496.676 7.001 50 10 JKCARN COc1ccc(N2CCN3c4ccccc4C[C@]4(C(=O)N(c5ccc(Cl)cc5)N=C4C)[C@@H]3C2)cc1 ZINC000025184732 556203964 /nfs/dbraw/zinc/20/39/64/556203964.db2.gz YBTIOWHKOXIQEX-XTEPFMGCSA-N 0 0 487.003 5.009 50 10 JKCARN Cc1cc(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)c(C)n1-c1ccc(Br)cc1 ZINC000025389395 556211563 /nfs/dbraw/zinc/21/15/63/556211563.db2.gz GUSDHNSGBRQTTA-UHFFFAOYSA-N 0 0 471.307 5.113 50 10 JKCARN CN(C)c1ccc([C@H](CNC(=O)c2ccc(C(C)(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000017112860 556217675 /nfs/dbraw/zinc/21/76/75/556217675.db2.gz GSLYEMVSCFRNAF-LJAQVGFWSA-N 0 0 484.688 5.343 50 10 JKCARN COc1cc(/C=C2\C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1OCc1cccc(C)c1 ZINC000017113011 556217945 /nfs/dbraw/zinc/21/79/45/556217945.db2.gz ZRGJNYITNYYVPJ-DCAHJCEHSA-N 0 0 481.577 5.887 50 10 JKCARN Oc1ccc(Br)cc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000025576380 556222863 /nfs/dbraw/zinc/22/28/63/556222863.db2.gz DKOXKNWDFOGJHH-UGKGYDQZSA-N 0 0 490.184 6.704 50 10 JKCARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cc(Cl)ccc2O)cc1 ZINC000025577682 556223739 /nfs/dbraw/zinc/22/37/39/556223739.db2.gz QFYPFYUAEGVVAS-NZQKXSOJSA-N 0 0 475.759 6.603 50 10 JKCARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2O)cc1 ZINC000025577618 556223779 /nfs/dbraw/zinc/22/37/79/556223779.db2.gz QTJLUVSQPXYBGQ-NZQKXSOJSA-N 0 0 451.320 5.406 50 10 JKCARN COc1cc(/C=C2\C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1OC(=O)c1ccc(F)cc1 ZINC000017138856 556224452 /nfs/dbraw/zinc/22/44/52/556224452.db2.gz VQEJGSFDZBSMIA-JIZKSDINSA-N 0 0 499.523 5.358 50 10 JKCARN Oc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 ZINC000025579396 556224938 /nfs/dbraw/zinc/22/49/38/556224938.db2.gz GJJCJUAAIXWKPV-SIKLNZKXSA-N 0 0 490.184 6.704 50 10 JKCARN CC(C)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S ZINC000025581376 556225487 /nfs/dbraw/zinc/22/54/87/556225487.db2.gz RGBVEHBRGSUACC-UDWIEESQSA-N 0 0 464.572 5.305 50 10 JKCARN CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)OC(C)C)cc2)o1 ZINC000017146059 556225969 /nfs/dbraw/zinc/22/59/69/556225969.db2.gz HNELCBQFCUTVTB-HMAPJEAMSA-N 0 0 482.458 6.337 50 10 JKCARN O=C(COc1ccccc1)N[C@@H](Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl ZINC000025586248 556226852 /nfs/dbraw/zinc/22/68/52/556226852.db2.gz CBJMOHMLEGRGAN-PNCZSKEESA-N 0 0 477.779 6.405 50 10 JKCARN COC(=O)C1=C(C)N([C@H](C)c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)c(Cl)c2)c1C ZINC000017167678 556230320 /nfs/dbraw/zinc/23/03/20/556230320.db2.gz CBXMCKFQJGCLMR-MGKUZBKYSA-N 0 0 489.015 6.490 50 10 JKCARN Oc1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025901681 556238315 /nfs/dbraw/zinc/23/83/15/556238315.db2.gz SMXFFUBYUKAKJJ-BVAGGSTKSA-N 0 0 471.354 6.550 50 10 JKCARN COc1cc(C=C2SC(Nc3cc(C)ccc3C)=NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000013039619 556240692 /nfs/dbraw/zinc/24/06/92/556240692.db2.gz HHICGDWTKZRCTP-OYKKKHCWSA-N 0 0 489.553 5.882 50 10 JKCARN COc1ccc(C(=O)Oc2ccc(C=C3SC(Nc4ccccc4)=NC3=O)cc2OC)cc1OC ZINC000013039624 556240723 /nfs/dbraw/zinc/24/07/23/556240723.db2.gz CHFLZLHRJATYTK-UCQKPKSFSA-N 0 0 490.537 5.014 50 10 JKCARN COc1cc(C=C2SC(Nc3ccccc3C)=NC2=O)ccc1OC(=O)c1ccc(F)cc1 ZINC000013041292 556246195 /nfs/dbraw/zinc/24/61/95/556246195.db2.gz UEHRNZZDGWKFPT-HMAPJEAMSA-N 0 0 462.502 5.444 50 10 JKCARN Brc1ccc([C@@H]2[C@@H]3CC=C[C@@H]3c3c4ccccc4cc4c3N2C[C@@H]2CC=C[C@H]42)cc1 ZINC000017264425 556248561 /nfs/dbraw/zinc/24/85/61/556248561.db2.gz MBJULZHHAYZACJ-KTCXRXHYSA-N 0 0 454.411 7.497 50 10 JKCARN CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(C(C)C)cc1 ZINC000017293500 556251733 /nfs/dbraw/zinc/25/17/33/556251733.db2.gz NZYHEVUJBGLNIO-STZFKDTASA-N 0 0 454.364 5.840 50 10 JKCARN CCOc1ccccc1OCC(=O)Nc1nc(-c2cc(C)n(-c3ccc(F)cc3)c2C)cs1 ZINC000013059965 556255843 /nfs/dbraw/zinc/25/58/43/556255843.db2.gz BECDGFHAPQBDAM-UHFFFAOYSA-N 0 0 465.550 5.773 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000026686967 556259076 /nfs/dbraw/zinc/25/90/76/556259076.db2.gz JNURQUUJDUGCTO-NDENLUEZSA-N 0 0 485.970 5.562 50 10 JKCARN N=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N=C2SC(COc3ccccc3)=NN21 ZINC000026681021 556259096 /nfs/dbraw/zinc/25/90/96/556259096.db2.gz XIIYOVSWWIUCNG-SCORJZKRSA-N 0 0 462.918 5.298 50 10 JKCARN CCSc1nc2ccccc2n1C(=O)CCN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000026687440 556259351 /nfs/dbraw/zinc/25/93/51/556259351.db2.gz JPTLEVUGUJCDBJ-FOWTUZBSSA-N 0 0 459.643 5.142 50 10 JKCARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)c(C)c1 ZINC000026687539 556259377 /nfs/dbraw/zinc/25/93/77/556259377.db2.gz QZYMWBWXIDBZTG-IMRQLAEWSA-N 0 0 476.580 6.441 50 10 JKCARN O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)N1c2ccccc2Sc2ccccc21 ZINC000026771432 556260888 /nfs/dbraw/zinc/26/08/88/556260888.db2.gz IQDVEMUSZNXHKN-XSFVSMFZSA-N 0 0 480.661 6.169 50 10 JKCARN O=C1/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(c2ccccc2)=NN1c1ccccc1 ZINC000026842188 556264541 /nfs/dbraw/zinc/26/45/41/556264541.db2.gz DKEBTPSPIKUMCX-QJOMJCCJSA-N 0 0 458.439 6.800 50 10 JKCARN Cc1cc(C(=O)CN2C(=O)N[C@@](CC(C)C)(c3ccccc3)C2=O)c(C)n1-c1ccc(C(C)C)cc1 ZINC000013068881 556265290 /nfs/dbraw/zinc/26/52/90/556265290.db2.gz KNXPGTMAMMWLEQ-PMERELPUSA-N 0 0 485.628 5.894 50 10 JKCARN Cc1ccc2nc(N3C[C@H](C)C[C@H](C)C3)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(=O)n2c1 ZINC000017752510 556266132 /nfs/dbraw/zinc/26/61/32/556266132.db2.gz CPYSTYJMMMCSAZ-GAWXUAEISA-N 0 0 496.702 5.019 50 10 JKCARN C[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S ZINC000026965513 556267245 /nfs/dbraw/zinc/26/72/45/556267245.db2.gz WJSRQZAGFZOSEZ-GNUZOCDUSA-N 0 0 470.413 6.672 50 10 JKCARN COc1ccc(C(=O)Oc2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)cc2)cc1 ZINC000026965702 556267499 /nfs/dbraw/zinc/26/74/99/556267499.db2.gz NJRYSCXLUGOVEA-QJOMJCCJSA-N 0 0 475.591 5.358 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)ccc1OC(=O)/C=C/c1ccccc1 ZINC000027017831 556269392 /nfs/dbraw/zinc/26/93/92/556269392.db2.gz QLZMAUQDPIFTDS-BNIUNONASA-N 0 0 479.623 5.848 50 10 JKCARN CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2)SC1=S ZINC000027018131 556269642 /nfs/dbraw/zinc/26/96/42/556269642.db2.gz RLNXWRMXABMNNR-QJOMJCCJSA-N 0 0 477.655 6.329 50 10 JKCARN CC(C)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S ZINC000027018188 556269645 /nfs/dbraw/zinc/26/96/45/556269645.db2.gz KWIAQGHIIHYRJL-NDENLUEZSA-N 0 0 454.020 6.050 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCCC3)=NC2=O)cc1 ZINC000027019832 556270461 /nfs/dbraw/zinc/27/04/61/556270461.db2.gz BZSYWIOKNJRKCF-MOHJPFBDSA-N 0 0 472.614 5.784 50 10 JKCARN Cc1ccccc1NC(=O)C(=Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1C ZINC000013074893 556275920 /nfs/dbraw/zinc/27/59/20/556275920.db2.gz WYBNMEFBDRNYET-UHFFFAOYSA-N 0 0 498.583 5.863 50 10 JKCARN CCOP(=O)(OCC)[C@H](Nc1ccc(Br)cc1)c1cc(Br)ccc1O ZINC000027495733 556280531 /nfs/dbraw/zinc/28/05/31/556280531.db2.gz DYIJSEORYDEJDZ-KRWDZBQOSA-N 0 0 493.132 6.294 50 10 JKCARN Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccccc4OCc4ccccc4)S3)CC2)cc1 ZINC000027515403 556282090 /nfs/dbraw/zinc/28/20/90/556282090.db2.gz UKUXRAWBFAOETP-LGUFXXKBSA-N 0 0 469.610 5.367 50 10 JKCARN COC(=O)c1cc(N2C(=O)/C(=C/c3ccc(Cl)cc3)C=C2c2ccccc2)ccc1Cl ZINC000027519427 556282375 /nfs/dbraw/zinc/28/23/75/556282375.db2.gz KYHNXWKJNLSPEU-QGOAFFKASA-N 0 0 450.321 6.251 50 10 JKCARN Cc1cccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2c2ccc(Br)cc2)c1 ZINC000027521013 556283935 /nfs/dbraw/zinc/28/39/35/556283935.db2.gz BIVCUELDDQJQAU-NDENLUEZSA-N 0 0 461.315 5.321 50 10 JKCARN CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)Nc2ccc(F)cc2)cc1 ZINC000027521471 556284501 /nfs/dbraw/zinc/28/45/01/556284501.db2.gz MTUDZNFMNPXVOQ-PXLXIMEGSA-N 0 0 482.353 5.064 50 10 JKCARN COc1cccc(C2=N/C(=C\c3ccccc3OC)C(=O)N2c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000027522065 556285388 /nfs/dbraw/zinc/28/53/88/556285388.db2.gz ZURWLZIGEXYGHN-MOSHPQCFSA-N 0 0 463.877 5.100 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3cccc([N+](=O)[O-])c3)N=C2c2cccc(Cl)c2)c(OC)c1 ZINC000027522116 556285802 /nfs/dbraw/zinc/28/58/02/556285802.db2.gz PYLLLXSLSMUKFW-NDENLUEZSA-N 0 0 463.877 5.100 50 10 JKCARN CCOC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(F)(F)F)c4)N=C3C)o2)c1 ZINC000027527778 556289693 /nfs/dbraw/zinc/28/96/93/556289693.db2.gz TUSQQBDBVBUMGL-STZFKDTASA-N 0 0 468.431 5.948 50 10 JKCARN CCOc1cc(/C=C2/C(=N)N3N=C(CC)SC3=NC2=O)ccc1OCCSc1ccc(C)cc1 ZINC000027531168 556291704 /nfs/dbraw/zinc/29/17/04/556291704.db2.gz RBIGRUOJJVEOEP-RSPUHVBCSA-N 0 0 494.642 5.594 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OCCOc1cccc(C)c1 ZINC000027531712 556292068 /nfs/dbraw/zinc/29/20/68/556292068.db2.gz WLCCYMJFZPQOPH-CPNJWEJPSA-N 0 0 464.008 5.336 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000027531818 556292377 /nfs/dbraw/zinc/29/23/77/556292377.db2.gz SKTQWNGPOUEKFF-LDADJPATSA-N 0 0 494.432 5.055 50 10 JKCARN N=C1/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000027534734 556294299 /nfs/dbraw/zinc/29/42/99/556294299.db2.gz QXHDJIXIUOHZDB-BCCBXPRLSA-N 0 0 471.439 5.010 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4ccccc4F)c(OCC)c3)C2=N)S1 ZINC000027549277 556295830 /nfs/dbraw/zinc/29/58/30/556295830.db2.gz BHWPAPGWEPHNOU-ITFAFNGDSA-N 0 0 480.565 5.613 50 10 JKCARN CC1=NN2C(=NC(=O)/C(=C\c3cn(CCOc4ccc(Cl)c(C)c4)c4ccccc34)C2=N)S1 ZINC000027549615 556296150 /nfs/dbraw/zinc/29/61/50/556296150.db2.gz QSXMOEVMAWWJHM-ZKZDLDBDSA-N 0 0 477.977 5.321 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1OCc1ccc(F)cc1 ZINC000027549583 556296174 /nfs/dbraw/zinc/29/61/74/556296174.db2.gz SUGXJBMBFXVBKN-XYSYLGEOSA-N 0 0 466.538 5.079 50 10 JKCARN CC(C)CC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4Cl)cc3)C2=N)S1 ZINC000027549638 556296187 /nfs/dbraw/zinc/29/61/87/556296187.db2.gz VHTPWMKHTUMQIQ-UIBINATQSA-N 0 0 482.993 5.463 50 10 JKCARN Cc1ccc(OCCCn2cc(/C=C3/C(=N)N4C=CSC4=NC3=O)c3ccccc32)cc1C ZINC000027572563 556298873 /nfs/dbraw/zinc/29/88/73/556298873.db2.gz ITHOADAQZRHVDS-ZKNSXIRRSA-N 0 0 456.571 5.504 50 10 JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCCc3ccccc32)cc1OC ZINC000013099092 556299335 /nfs/dbraw/zinc/29/93/35/556299335.db2.gz XGBOYYATMSOHAE-BMRADRMJSA-N 0 0 465.553 5.549 50 10 JKCARN N=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000027828636 556308794 /nfs/dbraw/zinc/30/87/94/556308794.db2.gz MWVXALORSREPGV-KUYAPCGNSA-N 0 0 476.901 5.812 50 10 JKCARN O=C(c1cccc(Br)c1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccccc1O ZINC000027827294 556308860 /nfs/dbraw/zinc/30/88/60/556308860.db2.gz RRSHAIRQUKVJFK-HXUWFJFHSA-N 0 0 455.739 5.800 50 10 JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(Nc3ccccc3)=NC2=O)cc1OC ZINC000013117015 556325026 /nfs/dbraw/zinc/32/50/26/556325026.db2.gz FEMIMOOGQCCFGX-JLPGSUDCSA-N 0 0 482.565 5.639 50 10 JKCARN CCCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2C)c1 ZINC000028580694 556336016 /nfs/dbraw/zinc/33/60/16/556336016.db2.gz NDDAMQDYCYAPMY-RRAHZORUSA-N 0 0 476.580 6.524 50 10 JKCARN CC1=CN2C(=NC(=O)/C(=C\c3cn(CCCOc4ccccc4C)c4ccccc34)C2=N)S1 ZINC000013122107 556338841 /nfs/dbraw/zinc/33/88/41/556338841.db2.gz JMKITHPFSUADOC-PAMLCIOASA-N 0 0 456.571 5.586 50 10 JKCARN O=C(c1ccco1)N1N=C(c2cn(-c3ccccc3)nc2-c2ccccc2)C[C@@H]1c1ccccc1O ZINC000013128650 556348336 /nfs/dbraw/zinc/34/83/36/556348336.db2.gz YCMICJQFOCHWMY-RUZDIDTESA-N 0 0 474.520 5.829 50 10 JKCARN COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(-c4ccc(OC)cc4)c3C)n2C(C)C)cc1 ZINC000013128892 556349536 /nfs/dbraw/zinc/34/95/36/556349536.db2.gz HGIFOCWKJKHCLZ-UHFFFAOYSA-N 0 0 490.629 5.926 50 10 JKCARN Cc1cc(C(=O)COC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)c(C)n1-c1ccccc1 ZINC000013129323 556352081 /nfs/dbraw/zinc/35/20/81/556352081.db2.gz ZKKLHLPHPICXBN-SFHVURJKSA-N 0 0 475.545 5.278 50 10 JKCARN Cc1cc(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c(C)n1-c1ccccc1 ZINC000013129324 556352140 /nfs/dbraw/zinc/35/21/40/556352140.db2.gz OCRUZQBYUQDDCS-UHFFFAOYSA-N 0 0 493.538 6.126 50 10 JKCARN COC(=O)c1ccc(-n2c(C)cc(-c3csc(NC(=O)Cc4c(F)cccc4Cl)n3)c2C)cc1 ZINC000013133893 556360327 /nfs/dbraw/zinc/36/03/27/556360327.db2.gz UMFNYSLAGNVCJO-UHFFFAOYSA-N 0 0 497.979 5.978 50 10 JKCARN COC(=O)c1[nH]c2ccccc2c1/N=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019708188 556361281 /nfs/dbraw/zinc/36/12/81/556361281.db2.gz UKQXDZDAXYJOQM-QVIHXGFCSA-N 0 0 453.546 5.360 50 10 JKCARN CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N=C4SC=C(c5ccccc5)N4C3=N)o2)cc1 ZINC000030735191 556370578 /nfs/dbraw/zinc/37/05/78/556370578.db2.gz NCNPPZOBVSPVMN-ICALIKLASA-N 0 0 469.522 5.428 50 10 JKCARN CCc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4CCCC[C@@H]4C)c3oc2C(F)(F)F)cc1 ZINC000019793040 556371893 /nfs/dbraw/zinc/37/18/93/556371893.db2.gz SXYIMVLWLYSQAP-HNNXBMFYSA-N 0 0 461.480 6.247 50 10 JKCARN C[N@H+](Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc21)C1CCCCC1 ZINC000019793021 556371908 /nfs/dbraw/zinc/37/19/08/556371908.db2.gz YZAHUSSAPRXOAO-UHFFFAOYSA-N 0 0 481.898 6.728 50 10 JKCARN COc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4CCC[C@H](C)C4)c3oc2C(F)(F)F)cc1 ZINC000019793084 556372234 /nfs/dbraw/zinc/37/22/34/556372234.db2.gz VVHVYMSZDXXETF-AWEZNQCLSA-N 0 0 463.452 5.550 50 10 JKCARN CCCC[N@H+](CC)Cc1c([O-])ccc2c(=O)c(Oc3ccc(CC)cc3)c(C(F)(F)F)oc21 ZINC000019793045 556372366 /nfs/dbraw/zinc/37/23/66/556372366.db2.gz BGIMWPIDISJJIB-UHFFFAOYSA-N 0 0 463.496 6.494 50 10 JKCARN Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCCCCC4)c3oc2C(F)(F)F)c1 ZINC000019793122 556372621 /nfs/dbraw/zinc/37/26/21/556372621.db2.gz CQZJOZYZBXWRIV-UHFFFAOYSA-N 0 0 461.480 6.303 50 10 JKCARN Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCC(C)CC4)c3oc2C(F)(F)F)c1 ZINC000019793121 556372705 /nfs/dbraw/zinc/37/27/05/556372705.db2.gz WUDLARXLZAMPJG-UHFFFAOYSA-N 0 0 461.480 6.158 50 10 JKCARN Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(C[N@H+]4CCC[C@H](C)C4)c3oc2C(F)(F)F)c1 ZINC000019793126 556372724 /nfs/dbraw/zinc/37/27/24/556372724.db2.gz JYYVYILMXSBENG-HNNXBMFYSA-N 0 0 461.480 6.158 50 10 JKCARN COC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)o2)cc1 ZINC000030828545 556375467 /nfs/dbraw/zinc/37/54/67/556375467.db2.gz LGWCNXXSZOJPOY-VZKFJVGXSA-N 0 0 455.495 5.037 50 10 JKCARN O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1)c1ccc(O)c(O)c1 ZINC000019811351 556382131 /nfs/dbraw/zinc/38/21/31/556382131.db2.gz LYVCKRZMJNIDCV-UHFFFAOYSA-N 0 0 472.353 5.627 50 10 JKCARN N=C1/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N=C2SC(COc3ccccc3)=NN21 ZINC000030976826 556390722 /nfs/dbraw/zinc/39/07/22/556390722.db2.gz BRSQDGCZFIORHA-XSBGCYDXSA-N 0 0 497.363 5.952 50 10 JKCARN CCC(CC)C1=NN2C(=NC(=O)/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)C2=N)S1 ZINC000031948657 556412007 /nfs/dbraw/zinc/41/20/07/556412007.db2.gz HYCHGPVOFJRREH-FWPSJRISSA-N 0 0 458.996 6.140 50 10 JKCARN CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4cc(Cl)ccc4[N+](=O)[O-])N=C3C)o2)cc1 ZINC000032099584 556416121 /nfs/dbraw/zinc/41/61/21/556416121.db2.gz CRPLHSLRMWRRRL-UYRXBGFRSA-N 0 0 479.876 5.491 50 10 JKCARN COc1cc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 ZINC000032109355 556419015 /nfs/dbraw/zinc/41/90/15/556419015.db2.gz BBEXLIJCTJTCPI-FMFPOINMSA-N 0 0 498.992 5.062 50 10 JKCARN CCOc1cc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OCc1ccc(F)cc1 ZINC000032109426 556419242 /nfs/dbraw/zinc/41/92/42/556419242.db2.gz NGUOVUSGDWFZDI-KQHQIWRUSA-N 0 0 466.538 5.079 50 10 JKCARN O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(F)cc1)N2 ZINC000032181059 556433125 /nfs/dbraw/zinc/43/31/25/556433125.db2.gz UIFQIGFSWLCTRZ-PQNGQFLHSA-N 0 0 488.506 6.472 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccccc3Cl)o2)C(CSc2ccccc2)=NN1c1ccccc1 ZINC000032639069 556457720 /nfs/dbraw/zinc/45/77/20/556457720.db2.gz BQUCQSBNPQNCJI-HAVVHWLPSA-N 0 0 470.981 7.179 50 10 JKCARN Cc1cccc(C)c1OCCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1Br ZINC000032670951 556467900 /nfs/dbraw/zinc/46/79/00/556467900.db2.gz FPLNHHCOWKXUPE-PDGQHHTCSA-N 0 0 478.433 5.355 50 10 JKCARN COc1ccc(C(=O)N[C@@H](c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000006397280 562937170 /nfs/dbraw/zinc/93/71/70/562937170.db2.gz XXIXVRIIZYQKQQ-NRFANRHFSA-N 0 0 453.325 5.775 50 10 JKCARN CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(SCc3ccco3)c(O)c3ccccc23)cc1 ZINC000008439350 562939327 /nfs/dbraw/zinc/93/93/27/562939327.db2.gz VHPCHTHTJREVSG-UHFFFAOYSA-N 0 0 467.612 6.529 50 10 JKCARN C[C@H](Sc1nnc(NC2CCCCC2)s1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000008684863 562952247 /nfs/dbraw/zinc/95/22/47/562952247.db2.gz SHTMSUXQCFNLKV-AWEZNQCLSA-N 0 0 492.626 5.177 50 10 JKCARN CCOc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)N[C@@H](c3cccc(OCC)c3O)C2)cc1 ZINC000053363091 569588262 /nfs/dbraw/zinc/58/82/62/569588262.db2.gz UWHPGCSFTIPPCC-ZEQKJWHPSA-N 0 0 450.966 6.066 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(Br)cc3)=N[C@H](c3ccc(Cl)cc3)N2)c1O ZINC000053363002 569588270 /nfs/dbraw/zinc/58/82/70/569588270.db2.gz LULPZGICKVBIDD-QPPBQGQZSA-N 0 0 485.809 6.429 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(Br)cc3)=N[C@@H](c3ccc(Cl)cc3)N2)c1O ZINC000053362998 569588273 /nfs/dbraw/zinc/58/82/73/569588273.db2.gz LULPZGICKVBIDD-ZJSXRUAMSA-N 0 0 485.809 6.429 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(Br)cc3)=N[C@H](c3ccc(Cl)cc3)N2)c1O ZINC000053363004 569588285 /nfs/dbraw/zinc/58/82/85/569588285.db2.gz LULPZGICKVBIDD-URXFXBBRSA-N 0 0 485.809 6.429 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(Br)cc3)=N[C@H](c3ccccc3OC)N2)c1O ZINC000053363030 569588288 /nfs/dbraw/zinc/58/82/88/569588288.db2.gz PLMHMPPOHIFTNX-OFVILXPXSA-N 0 0 481.390 5.785 50 10 JKCARN CCc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)N[C@@H](c3cc(Br)ccc3O)C2)cc1 ZINC000053363187 569588298 /nfs/dbraw/zinc/58/82/98/569588298.db2.gz HNXVTTDOSKESMB-ISKFKSNPSA-N 0 0 469.810 6.593 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(CC)cc3)=N[C@H](c3ccc(Br)cc3)N2)c1O ZINC000053363200 569588309 /nfs/dbraw/zinc/58/83/09/569588309.db2.gz HOQXQFPEROEFRD-OZXSUGGESA-N 0 0 479.418 6.338 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(CC)cc3)=N[C@H](c3ccc(Br)cc3)N2)c1O ZINC000053363199 569588316 /nfs/dbraw/zinc/58/83/16/569588316.db2.gz HOQXQFPEROEFRD-BVAGGSTKSA-N 0 0 479.418 6.338 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(Br)cc3)=N[C@@H](c3ccc(C)cc3)N2)c1O ZINC000053362977 569588319 /nfs/dbraw/zinc/58/83/19/569588319.db2.gz 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COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c(C)c1 ZINC000001159949 194054269 /nfs/dbraw/zinc/05/42/69/194054269.db2.gz UNPRGFXNJPTKIK-VLDJDNEVSA-N 0 0 491.638 5.237 50 10 JKCARN CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)SC1=S ZINC000001204361 194069522 /nfs/dbraw/zinc/06/95/22/194069522.db2.gz YBZSDAVHFDEVOS-YVLHZVERSA-N 0 0 482.396 5.397 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])c(C)c4)o3)SC2=S)cc1 ZINC000001206087 194069869 /nfs/dbraw/zinc/06/98/69/194069869.db2.gz NDBGTPYFGIVVFT-NDENLUEZSA-N 0 0 452.513 5.578 50 10 JKCARN Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)c1 ZINC000001177458 194062388 /nfs/dbraw/zinc/06/23/88/194062388.db2.gz NHRZDPNZYBCADS-UCQKPKSFSA-N 0 0 471.607 6.151 50 10 JKCARN CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1 ZINC000001180152 194063033 /nfs/dbraw/zinc/06/30/33/194063033.db2.gz AQRIIWROBDIYQD-AQTBWJFISA-N 0 0 480.533 5.334 50 10 JKCARN Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cccc(Br)c3)C2=O)cc1 ZINC000001182532 194063537 /nfs/dbraw/zinc/06/35/37/194063537.db2.gz ZZXBPCVLOZFYGW-LDADJPATSA-N 0 0 475.433 5.378 50 10 JKCARN CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cc(Cl)ccc3O)C2=O)cc1 ZINC000001186977 194064616 /nfs/dbraw/zinc/06/46/16/194064616.db2.gz LKBMZATXEQYNNP-XDHOZWIPSA-N 0 0 461.008 5.228 50 10 JKCARN COc1ccc(CCN2C(=O)/C(=C/c3c(Cl)cccc3Cl)SC2=S)cc1OC ZINC000001191602 194065993 /nfs/dbraw/zinc/06/59/93/194065993.db2.gz ISISDBIAAGQCDP-WQRHYEAKSA-N 0 0 454.400 5.455 50 10 JKCARN O=C1C(=CNc2ccc(Br)cc2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1 ZINC000001230879 194076866 /nfs/dbraw/zinc/07/68/66/194076866.db2.gz XFLFCDVHXMMMTC-UHFFFAOYSA-N 0 0 474.399 5.201 50 10 JKCARN Cc1c(N2C(=O)/C(=C/c3cccc4ccccc34)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000001215528 194072747 /nfs/dbraw/zinc/07/27/47/194072747.db2.gz HMDLKJPYWBLNIT-QNGOZBTKSA-N 0 0 457.580 5.043 50 10 JKCARN CCOc1ccc(/C=C2\SC(=S)N(c3ccccc3Br)C2=O)cc1OC ZINC000001297349 194082043 /nfs/dbraw/zinc/08/20/43/194082043.db2.gz OKFAZESVILCDHM-BOPFTXTBSA-N 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biogenic JKCARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)N3c4ccccc4Sc4ccccc43)C2=O)cc1 ZINC000001786646 194140088 /nfs/dbraw/zinc/14/00/88/194140088.db2.gz HRQRLTXHUVEBBA-KQWNVCNZSA-N 0 0 488.659 6.416 50 10 biogenic JKCARN Cc1cc(=O)oc2cc(O[C@H](C)C(=O)Oc3ccc4c(c3)oc(=O)cc4-c3ccccc3)ccc12 ZINC000001737627 194132698 /nfs/dbraw/zinc/13/26/98/194132698.db2.gz ICTPEPWRXHZMIG-QGZVFWFLSA-N 0 0 468.461 5.248 50 10 JKCARN CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N[C@@H](c2ccccc2)c2c(O)ccc3ccccc32)cc1 ZINC000001746843 194133533 /nfs/dbraw/zinc/13/35/33/194133533.db2.gz OXYIMXDCEYCTJD-HKBQPEDESA-N 0 0 495.663 7.544 50 10 JKCARN Cc1cc(C(=O)CSc2ncnc3sc4c(c32)CCCC4)c(C)n1-c1ccc(F)cc1 ZINC000001746397 194133558 /nfs/dbraw/zinc/13/35/58/194133558.db2.gz UVQNTQJZCZBFQP-UHFFFAOYSA-N 0 0 451.592 6.092 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N([C@@H](C)CC)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000001795127 194141546 /nfs/dbraw/zinc/14/15/46/194141546.db2.gz WASJRWLXGQSYGM-MNAFEPAFSA-N 0 0 462.036 6.317 50 10 JKCARN COc1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)SC2=S)cc1 ZINC000001795093 194141671 /nfs/dbraw/zinc/14/16/71/194141671.db2.gz NVQSJFHBOMSPFS-IWIPYMOSSA-N 0 0 477.607 5.684 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)N1c2ccccc2Sc2ccccc21 ZINC000001798884 194142250 /nfs/dbraw/zinc/14/22/50/194142250.db2.gz SFNJNCMRAWNCLF-QJOMJCCJSA-N 0 0 488.659 6.498 50 10 JKCARN COC(=O)C1=C(c2ccccc2)S/C(=C2\c3cc(OC)ccc3N(C(C)=O)C(C)(C)C2=S)S1 ZINC000001812606 194145124 /nfs/dbraw/zinc/14/51/24/194145124.db2.gz PILBSTTWRQXHSG-CLCOLTQESA-N 0 0 497.663 5.901 50 10 JKCARN CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cccc(Br)c3)C2=O)cc1 ZINC000001815151 194145433 /nfs/dbraw/zinc/14/54/33/194145433.db2.gz JJXATUKQLQSEKU-CPNJWEJPSA-N 0 0 489.460 5.632 50 10 JKCARN CCOC(=O)c1oc2c(cc(CC)c([O-])c2C[NH+]2CCCCC2)c(=O)c1-c1nc2ccccc2s1 ZINC000001817296 194145599 /nfs/dbraw/zinc/14/55/99/194145599.db2.gz FBZAXVOFLUKLIK-UHFFFAOYSA-N 0 0 492.597 5.500 50 10 JKCARN CCOC(=O)c1c(NCc2cc(Br)cc(Br)c2O)sc2c1CCCC2 ZINC000001830592 194147989 /nfs/dbraw/zinc/14/79/89/194147989.db2.gz XDBUEPDDPGVTBZ-UHFFFAOYSA-N 0 0 489.229 5.646 50 10 JKCARN CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[NH+](CC(C)C)CC(C)C)c1[O-] ZINC000001833052 194148533 /nfs/dbraw/zinc/14/85/33/194148533.db2.gz BQABPIQRLNSCFS-UHFFFAOYSA-N 0 0 464.631 6.452 50 10 JKCARN Cc1cc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)NC2=O)ccc1OCCC(C)C ZINC000001835972 194148778 /nfs/dbraw/zinc/14/87/78/194148778.db2.gz YKLHPKNUSHRRMZ-HMAPJEAMSA-N 0 0 463.628 6.173 50 10 JKCARN C[C@@H]1CCC[N@H+](Cc2c([O-])ccc3c(=O)c(-c4ccc(Cl)cc4)c(C(F)(F)F)oc32)C1 ZINC000001871121 194151319 /nfs/dbraw/zinc/15/13/19/194151319.db2.gz KVVYDQNPTWIBKE-CYBMUJFWSA-N 0 0 451.872 6.070 50 10 JKCARN CC(C)(C)N(Cc1ccccc1)C(=O)CCCN1C(=O)/C(=C/c2cccs2)SC1=S ZINC000001894864 194153457 /nfs/dbraw/zinc/15/34/57/194153457.db2.gz GVSRSEOHSIKNAG-CYVLTUHYSA-N 0 0 458.674 5.557 50 10 JKCARN CCOc1ccccc1[C@@H]1[C@@H](C(C)=O)N2c3ccc(F)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O ZINC000002450558 194161297 /nfs/dbraw/zinc/16/12/97/194161297.db2.gz ZYIITSFJYWTWLV-OYUWMTPXSA-N 0 0 481.523 5.247 50 10 JKCARN CCC(/C=C1\Sc2ccc(OC)cc2N1CC)=C1\SC(=S)N(CCc2ccccc2)C1=O ZINC000002520675 194162047 /nfs/dbraw/zinc/16/20/47/194162047.db2.gz DMTAZYDVBCFUBJ-IKLLWGIXSA-N 0 0 482.696 6.236 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCc1cccc(C)c1 ZINC000002852261 194166468 /nfs/dbraw/zinc/16/64/68/194166468.db2.gz XPFZTVZONRZJDA-PCLIKHOPSA-N 0 0 475.635 6.374 50 10 JKCARN COc1ccc(CNc2sc3c(c2C(=O)Nc2ccc(OC)cc2OC)CCCC3)cc1 ZINC000002909418 194168653 /nfs/dbraw/zinc/16/86/53/194168653.db2.gz BXQDPJJSENLCCL-UHFFFAOYSA-N 0 0 452.576 5.517 50 10 JKCARN COc1ccc(OC)c(NC(=O)c2c(NCc3ccc(OC)c(OC)c3)sc3c2CCCC3)c1 ZINC000002909404 194168678 /nfs/dbraw/zinc/16/86/78/194168678.db2.gz DAQYCGFKZRPGOS-UHFFFAOYSA-N 0 0 482.602 5.526 50 10 JKCARN COc1cccc(CNc2sc3c(c2C(=O)Nc2cc(OC)ccc2OC)CCCC3)c1 ZINC000002909399 194168689 /nfs/dbraw/zinc/16/86/89/194168689.db2.gz DIEHPDGJCGKRJV-UHFFFAOYSA-N 0 0 452.576 5.517 50 10 JKCARN COc1ccccc1NC(=O)c1c(NCc2ccc(OC)c(OC)c2OC)sc2c1CCCCC2 ZINC000002909648 194168938 /nfs/dbraw/zinc/16/89/38/194168938.db2.gz JWNAOPHYXDVMEB-UHFFFAOYSA-N 0 0 496.629 5.916 50 10 JKCARN COC(=O)c1ccc(NC(=O)c2c(NCc3ccc(OC)c(OC)c3)sc3c2CCCC3)cc1 ZINC000002909500 194168942 /nfs/dbraw/zinc/16/89/42/194168942.db2.gz JLBAEUPBQMZOJL-UHFFFAOYSA-N 0 0 480.586 5.295 50 10 JKCARN CCOc1ccccc1NC(=O)c1c(NCc2cccc(OC)c2OC)sc2c1CCCC2 ZINC000002909491 194168957 /nfs/dbraw/zinc/16/89/57/194168957.db2.gz VGWIDMMIZYUWCT-UHFFFAOYSA-N 0 0 466.603 5.907 50 10 JKCARN COc1ccc(NC(=O)c2c(NCc3ccc(OC)c(OC)c3OC)sc3c2CC[C@@H](C)C3)cc1 ZINC000002909556 194168965 /nfs/dbraw/zinc/16/89/65/194168965.db2.gz PAONCCBBNLJPDT-MRXNPFEDSA-N 0 0 496.629 5.772 50 10 JKCARN COc1ccc(OC)c(NC(=O)c2c(NCc3cccc(OC)c3OC)sc3c2CCCCC3)c1 ZINC000002909622 194168991 /nfs/dbraw/zinc/16/89/91/194168991.db2.gz QOJYWDSKGPYNRI-UHFFFAOYSA-N 0 0 496.629 5.916 50 10 JKCARN CCOC(=O)c1ccc(NC(=O)c2c3c(sc2NCc2ccc(C)o2)C[C@@H](C)CC3)cc1 ZINC000002909577 194168994 /nfs/dbraw/zinc/16/89/94/194168994.db2.gz ZBLFYVMQAZJSSD-HNNXBMFYSA-N 0 0 452.576 5.815 50 10 JKCARN COc1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4F)cc3)SC2=S)cc1 ZINC000002953459 194178457 /nfs/dbraw/zinc/17/84/57/194178457.db2.gz URWKSPWAFWKYGM-UCQKPKSFSA-N 0 0 465.571 5.815 50 10 JKCARN CCN1C(=O)/C(=C/c2cc(Br)ccc2OCCOc2cccc(OC)c2)SC1=S ZINC000002958024 194180537 /nfs/dbraw/zinc/18/05/37/194180537.db2.gz OLILZWHTNTWIEE-UNOMPAQXSA-N 0 0 494.432 5.137 50 10 JKCARN COCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)SC1=S ZINC000002929528 194173252 /nfs/dbraw/zinc/17/32/52/194173252.db2.gz MOOMTWPBPIJKON-YVLHZVERSA-N 0 0 472.390 5.559 50 10 JKCARN COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)SC1=S ZINC000002929632 194173263 /nfs/dbraw/zinc/17/32/63/194173263.db2.gz NDINRKPXLBGIJE-WQRHYEAKSA-N 0 0 454.400 5.420 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(C(=O)NCc3ccc(F)cc3)cc2)c1C ZINC000002929391 194173313 /nfs/dbraw/zinc/17/33/13/194173313.db2.gz YOFQQWMOYMGFQM-UHFFFAOYSA-N 0 0 456.517 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Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc(Oc4cccc5ccccc54)cc3)c2c1 ZINC000002079526 554026088 /nfs/dbraw/zinc/02/60/88/554026088.db2.gz LOVQOOGOFBSKGN-UHFFFAOYSA-N 0 0 480.567 8.408 50 10 JKCARN CN(C)c1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1 ZINC000002087011 554032582 /nfs/dbraw/zinc/03/25/82/554032582.db2.gz PWCQZDVVZHQSAM-HSZRJFAPSA-N 0 0 476.005 6.053 50 10 JKCARN COc1ccccc1[C@H](CCN(Cc1ccc(N(C)C)cc1)C(C)=O)c1ccc(OC(C)C)cc1 ZINC000002087754 554032834 /nfs/dbraw/zinc/03/28/34/554032834.db2.gz CDNZCIOMBUXMMX-MUUNZHRXSA-N 0 0 474.645 6.119 50 10 biogenic JKCARN Cc1ccc(CSc2nnc3c(n2)O[C@H](c2ccc(N(C)C)cc2)Nc2ccccc2-3)cc1 ZINC000002094653 554038733 /nfs/dbraw/zinc/03/87/33/554038733.db2.gz QCNVRUGGDXCLBD-XMMPIXPASA-N 0 0 455.587 5.708 50 10 JKCARN CCN1C(=O)/C(=C/c2ccc(OC)c(COc3cccc(Cl)c3Cl)c2)SC1=S ZINC000002112682 554051330 /nfs/dbraw/zinc/05/13/30/554051330.db2.gz LBFXCPXAILKARY-YVLHZVERSA-N 0 0 454.400 5.802 50 10 JKCARN COc1cc(OC)c(N2COc3ccc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)cc1Cl ZINC000002119558 554054712 /nfs/dbraw/zinc/05/47/12/554054712.db2.gz WTGXEHVYAHKBGN-UHFFFAOYSA-N 0 0 477.944 5.719 50 10 biogenic JKCARN CCCCc1cc(=O)oc2c(C)c3c(cc12)CN(c1ccc(OCc2ccccc2)cc1)CO3 ZINC000002123941 554057426 /nfs/dbraw/zinc/05/74/26/554057426.db2.gz OQGCBKBQGUYBCE-UHFFFAOYSA-N 0 0 455.554 6.380 50 10 biogenic JKCARN C[N@H+](Cc1ccccc1)Cc1c([O-])ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc21 ZINC000002128783 554059283 /nfs/dbraw/zinc/05/92/83/554059283.db2.gz LGKZLHOPLAFNRG-UHFFFAOYSA-N 0 0 473.912 5.557 50 10 biogenic JKCARN Cc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c(C)n1-c1ccccc1F ZINC000002161721 554074762 /nfs/dbraw/zinc/07/47/62/554074762.db2.gz NEBHMLUPFFAXHJ-MTJSOVHGSA-N 0 0 485.378 6.232 50 10 JKCARN Cc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000002165240 554075410 /nfs/dbraw/zinc/07/54/10/554075410.db2.gz BUOMXIQUWYSOCU-JAIQZWGSSA-N 0 0 453.907 5.897 50 10 JKCARN COc1ccc(NC(=O)c2c(NCc3ccc(N(C)C)cc3)sc3c2CCCCC3)c(OC)c1 ZINC000002182446 554080945 /nfs/dbraw/zinc/08/09/45/554080945.db2.gz WDVWIONKSHZZEJ-UHFFFAOYSA-N 0 0 479.646 5.965 50 10 JKCARN CC(=O)C1=NN(c2ccccc2)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(Cl)c(Cl)c1 ZINC000002189130 554084931 /nfs/dbraw/zinc/08/49/31/554084931.db2.gz FMEQBRHMGCAQLG-XMMPIXPASA-N 0 0 453.373 5.987 50 10 JKCARN O=C1C2=C(/C(=C/c3ccccc3)C(=O)N2c2ccccc2)[C@@H](c2ccccc2F)N1c1ccccc1 ZINC000002190058 554085246 /nfs/dbraw/zinc/08/52/46/554085246.db2.gz LLVNVQLVKBFEKH-SOEBIRPASA-N 0 0 472.519 6.298 50 10 JKCARN CC(C)CN1C(=O)/C(=C/c2c(Oc3ccc(C(C)(C)C)cc3)nc3ccccn3c2=O)SC1=S ZINC000002199639 554090729 /nfs/dbraw/zinc/09/07/29/554090729.db2.gz SCQLWESQPFFJIK-ZHZULCJRSA-N 0 0 493.654 5.642 50 10 JKCARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC)C2=O)cc1 ZINC000002208584 554094043 /nfs/dbraw/zinc/09/40/43/554094043.db2.gz ARVQNUSBTIZJKB-JWGURIENSA-N 0 0 463.628 5.939 50 10 JKCARN Cc1ccccc1N1C(=O)C(=CNc2ccc(C(C)C)cc2)C(=O)N(c2ccccc2C)C1=S ZINC000002241822 554109995 /nfs/dbraw/zinc/10/99/95/554109995.db2.gz HHOCZOFSBNEJED-UHFFFAOYSA-N 0 0 469.610 6.088 50 10 JKCARN CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(SCC)cc2)SC1=S ZINC000002251178 554115244 /nfs/dbraw/zinc/11/52/44/554115244.db2.gz RAODBXQNQUYOKQ-QNGOZBTKSA-N 0 0 465.669 6.263 50 10 JKCARN Cc1ccc2nc(NCC(C)C)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(=O)n2c1 ZINC000002255074 554117983 /nfs/dbraw/zinc/11/79/83/554117983.db2.gz VSDIYDIQAMJFME-BRLDDBHUSA-N 0 0 478.643 5.033 50 10 JKCARN CC(C)CO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(N(C)C)cc1 ZINC000002264568 554124174 /nfs/dbraw/zinc/12/41/74/554124174.db2.gz FYRSNNFWZQQEPS-ZORMNXRFSA-N 0 0 465.578 6.206 50 10 JKCARN CC(C)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2)SC1=S ZINC000002269025 554125917 /nfs/dbraw/zinc/12/59/17/554125917.db2.gz XMBJCRWMNCWVSH-UCQKPKSFSA-N 0 0 477.655 6.184 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cccc(Cl)c1Cl ZINC000002278939 554130241 /nfs/dbraw/zinc/13/02/41/554130241.db2.gz BYALKFUAIKDVDD-WJDWOHSUSA-N 0 0 485.845 6.267 50 10 JKCARN CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)c(C)c2)SC1=S ZINC000002289651 554134433 /nfs/dbraw/zinc/13/44/33/554134433.db2.gz RKCBGJMLPCFMAH-HAHDFKILSA-N 0 0 477.655 6.246 50 10 JKCARN CCOC(=O)c1ccc(-c2ccc(/C=C3\C=C(c4ccccc4)N(c4ccccc4OC)C3=O)o2)cc1 ZINC000002304129 554141195 /nfs/dbraw/zinc/14/11/95/554141195.db2.gz YNSJTMZCXXUBJT-LYBHJNIJSA-N 0 0 491.543 6.603 50 10 JKCARN CC(C)Oc1ccccc1/C=C1/SC(N2CCN(c3cccc4ccccc43)CC2)=NC1=O ZINC000002314128 554144683 /nfs/dbraw/zinc/14/46/83/554144683.db2.gz HRCTZJZFEHIBTM-XIEYBQDHSA-N 0 0 457.599 5.420 50 10 JKCARN O=C1C2=C(/C(=C\c3ccc(Cl)cc3)C(=O)N2c2ccccc2)[C@@H](c2ccccc2)N1c1ccccc1 ZINC000002315141 554145087 /nfs/dbraw/zinc/14/50/87/554145087.db2.gz QPSAUERDHXFMQJ-MYYVYBLQSA-N 0 0 488.974 6.812 50 10 JKCARN Cc1ccc(N2CCN(C3=NC(=O)/C(=C/c4ccc(OC(=O)c5ccccc5)cc4)S3)CC2)cc1 ZINC000002315465 554145406 /nfs/dbraw/zinc/14/54/06/554145406.db2.gz LYDQJVSCOWFICV-PLRJNAJWSA-N 0 0 483.593 5.007 50 10 JKCARN O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2Sc3ccccc3N21 ZINC000002350455 554161015 /nfs/dbraw/zinc/16/10/15/554161015.db2.gz NGZVFNSMCXKWOS-DIIXFEDBSA-N 0 0 487.580 6.039 50 10 JKCARN Cc1ccc(-c2ccc(/C=C3/SC(N4CCN(c5ccc(C)c(Cl)c5)CC4)=NC3=O)o2)cc1 ZINC000002369062 554169430 /nfs/dbraw/zinc/16/94/30/554169430.db2.gz UALFKTCOHGAXIK-LFVJCYFKSA-N 0 0 478.017 6.009 50 10 JKCARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)CC)C2=O)cc1C ZINC000002369649 554169641 /nfs/dbraw/zinc/16/96/41/554169641.db2.gz MZQOUTHVZKVBCP-VKINRBECSA-N 0 0 491.682 6.636 50 10 JKCARN COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)c1 ZINC000002372301 554171295 /nfs/dbraw/zinc/17/12/95/554171295.db2.gz WQTULMRHYWKAQX-HMAPJEAMSA-N 0 0 473.579 5.542 50 10 JKCARN CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCC[C@@H](C)C3)=NC2=O)c1 ZINC000002373787 554172210 /nfs/dbraw/zinc/17/22/10/554172210.db2.gz JFKYITUZBYAZGF-VKINRBECSA-N 0 0 472.614 5.640 50 10 JKCARN CCOc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)ccc1OCc1ccccc1Cl ZINC000002378112 554174676 /nfs/dbraw/zinc/17/46/76/554174676.db2.gz TYVMDHNBBOAZTL-UHFFFAOYSA-N 0 0 456.922 5.462 50 10 JKCARN CC(C)O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(N(C)C)cc1 ZINC000002383253 554176516 /nfs/dbraw/zinc/17/65/16/554176516.db2.gz QAHXQEOLADCIJB-IEWVHIKDSA-N 0 0 451.551 5.958 50 10 JKCARN CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)c1 ZINC000002409128 554190674 /nfs/dbraw/zinc/19/06/74/554190674.db2.gz FBIXEWCNWKIWAS-HMAPJEAMSA-N 0 0 463.628 5.795 50 10 JKCARN CCCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C(C)C)C2=O)c1 ZINC000002423393 554199577 /nfs/dbraw/zinc/19/95/77/554199577.db2.gz YRDNVUQZDWKJFU-KQWNVCNZSA-N 0 0 477.655 6.328 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)CC)C2=O)cc1C ZINC000002432740 554205873 /nfs/dbraw/zinc/20/58/73/554205873.db2.gz ONYMVCUFMVSAHU-JYBCESJWSA-N 0 0 477.655 6.246 50 10 JKCARN COCCCN1C(=O)/C(=C/c2ccc(OC(=O)c3oc4ccccc4c3C)c(OC)c2)SC1=S ZINC000002433637 554206488 /nfs/dbraw/zinc/20/64/88/554206488.db2.gz PJFNQFZFSSTQBF-STZFKDTASA-N 0 0 497.594 5.207 50 10 JKCARN COc1ccc(/C=C2/N=C(c3ccc(Cl)cc3Cl)N(c3nccs3)C2=O)cc1OC ZINC000002435118 554207104 /nfs/dbraw/zinc/20/71/04/554207104.db2.gz PLBVBOVNFVVKJK-CXUHLZMHSA-N 0 0 460.342 5.302 50 10 JKCARN CCCOc1ccc(/C=C2/SC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)=NC2=O)cc1 ZINC000002437290 554208156 /nfs/dbraw/zinc/20/81/56/554208156.db2.gz IJURGQQSXXSGJC-RCCKNPSSSA-N 0 0 475.536 5.287 50 10 JKCARN COc1cccc(/C=C2\SC(=S)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)c1OC ZINC000002447216 554214610 /nfs/dbraw/zinc/21/46/10/554214610.db2.gz VSXKWPPRVGIPBY-NVNXTCNLSA-N 0 0 459.898 5.782 50 10 JKCARN CC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21 ZINC000002451527 554218534 /nfs/dbraw/zinc/21/85/34/554218534.db2.gz IMTRWDSSHNCHHV-ISJGIBHGSA-N 0 0 453.925 5.362 50 10 JKCARN CC(C)c1ccc(-n2c(-c3ccc(Br)cc3)cc3c2C[C@@H](c2ccccc2)CC3=O)cc1 ZINC000002512764 554231990 /nfs/dbraw/zinc/23/19/90/554231990.db2.gz DQOXDSKOVALGFU-HSZRJFAPSA-N 0 0 484.437 7.943 50 10 JKCARN O=C1C[C@H](c2ccccc2)Cc2c1cc(-c1ccc(Br)cc1)n2-c1cccc(F)c1 ZINC000002512763 554232027 /nfs/dbraw/zinc/23/20/27/554232027.db2.gz MDLFGIZMQMLATH-LJQANCHMSA-N 0 0 460.346 6.959 50 10 JKCARN CC1(C)Cc2c(cc(-c3cccc(Br)c3)n2-c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)C1 ZINC000002512862 554232061 /nfs/dbraw/zinc/23/20/61/554232061.db2.gz VARURBLBGGNHLU-UHFFFAOYSA-N 0 0 473.754 6.624 50 10 JKCARN O=C1/C(=C/c2ccc(SC3CCCCC3)c([N+](=O)[O-])c2)SC(=S)N1Cc1ccccc1 ZINC000002570609 554236684 /nfs/dbraw/zinc/23/66/84/554236684.db2.gz JLDTXLDTEIVFKI-STZFKDTASA-N 0 0 470.641 6.421 50 10 JKCARN COc1ccc(Cl)cc1-c1nc(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)n[nH]1 ZINC000002616298 554241343 /nfs/dbraw/zinc/24/13/43/554241343.db2.gz WELOEGOMDBPONO-UHFFFAOYSA-N 0 0 470.957 5.655 50 10 JKCARN COc1ccc(-n2c(C)cc(C(=O)CSc3n[nH]c(-c4ccc(Cl)cc4Cl)n3)c2C)cc1 ZINC000002625711 554249615 /nfs/dbraw/zinc/24/96/15/554249615.db2.gz IAUWBZOUKXRIOY-UHFFFAOYSA-N 0 0 487.412 6.170 50 10 JKCARN COc1ccc(-n2c(C)cc(-c3csc(NC(=O)c4c(C)onc4-c4ccccc4)n3)c2C)cc1 ZINC000002633332 554254495 /nfs/dbraw/zinc/25/44/95/554254495.db2.gz OCEVBHXBOVIIBJ-UHFFFAOYSA-N 0 0 484.581 6.442 50 10 JKCARN Cc1cc(C(=O)CSc2n[nH]c(-c3cccs3)n2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000002633663 554254619 /nfs/dbraw/zinc/25/46/19/554254619.db2.gz BMDHMVQWOCCIAE-UHFFFAOYSA-N 0 0 460.531 5.517 50 10 JKCARN O=C(c1ccccc1Cl)c1cc(Cl)ccc1NC(=S)Nc1ccc(SC(F)F)cc1 ZINC000002641663 554260697 /nfs/dbraw/zinc/26/06/97/554260697.db2.gz UYXYZPQHGFFJQA-UHFFFAOYSA-N 0 0 483.392 7.348 50 10 JKCARN CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S ZINC000002666933 554278600 /nfs/dbraw/zinc/27/86/00/554278600.db2.gz SGGBJHOVQUFNQK-XHPQRKPJSA-N 0 0 497.689 7.474 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)CC)C2=O)c(C)c1 ZINC000002671914 554279647 /nfs/dbraw/zinc/27/96/47/554279647.db2.gz HHNKLLFWWDFFOC-OYADDEIPSA-N 0 0 477.655 6.246 50 10 JKCARN CCCCCCN1C(=O)/C(=C2\c3ccccc3N(Cc3ccccc3Cl)C2=O)SC1=S ZINC000002672172 554279935 /nfs/dbraw/zinc/27/99/35/554279935.db2.gz ZKVBMVRYVSLKPY-MRCUWXFGSA-N 0 0 471.047 6.039 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)ccc1OCc1ccccc1 ZINC000002674237 554280158 /nfs/dbraw/zinc/28/01/58/554280158.db2.gz CVJJLGIMAXIKEI-ULJHMMPZSA-N 0 0 461.608 5.718 50 10 JKCARN Cc1c(N2C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000002682506 554282150 /nfs/dbraw/zinc/28/21/50/554282150.db2.gz VRZDZAQRJMNRNX-BOPFTXTBSA-N 0 0 476.410 5.197 50 10 JKCARN COc1ccc(S(=O)(=O)Nc2cc(Sc3cccc4cccnc43)c(O)c3ccccc23)cc1 ZINC000002685385 554282723 /nfs/dbraw/zinc/28/27/23/554282723.db2.gz SBNNJXVXPSWMND-UHFFFAOYSA-N 0 0 488.590 6.054 50 10 JKCARN CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)SC1=S ZINC000002696938 554292809 /nfs/dbraw/zinc/29/28/09/554292809.db2.gz WDPFBSOEDWDPBO-MOSHPQCFSA-N 0 0 470.019 5.813 50 10 JKCARN CCCC[C@@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S ZINC000002696838 554292815 /nfs/dbraw/zinc/29/28/15/554292815.db2.gz JNZIMBGDSPCJFC-OSVNEOKWSA-N 0 0 481.712 7.018 50 10 JKCARN CCCC[C@H](CC)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S ZINC000002696810 554292869 /nfs/dbraw/zinc/29/28/69/554292869.db2.gz UUPYQEAUWSMSDV-UZXDDYOISA-N 0 0 493.673 7.096 50 10 JKCARN COc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2)cc1 ZINC000002714304 554300073 /nfs/dbraw/zinc/30/00/73/554300073.db2.gz SQQDGSZCEPKKSG-UHFFFAOYSA-N 0 0 475.596 5.731 50 10 JKCARN CCN1C(=O)/C(=C/c2ccc(OC)c(COc3c(Cl)cc(Cl)cc3Cl)c2)SC1=S ZINC000002768977 554335019 /nfs/dbraw/zinc/33/50/19/554335019.db2.gz WUOQFOCJHCHHIR-IDUWFGFVSA-N 0 0 488.845 6.456 50 10 JKCARN O=C1/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)SC(=S)N1Cc1ccco1 ZINC000002813083 554361199 /nfs/dbraw/zinc/36/11/99/554361199.db2.gz WQADBHQPOOGJQZ-JAIQZWGSSA-N 0 0 486.958 5.822 50 10 JKCARN O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1 ZINC000002822587 554364856 /nfs/dbraw/zinc/36/48/56/554364856.db2.gz KYTZFYKXEZDAQG-HAHDFKILSA-N 0 0 469.591 5.607 50 10 JKCARN O=C1/C(=C/c2ccc(OS(=O)(=O)c3ccccc3)c(Cl)c2)SC(=S)N1c1ccccc1 ZINC000002823920 554365468 /nfs/dbraw/zinc/36/54/68/554365468.db2.gz LKOGQTCZLHYJIP-ZHZULCJRSA-N 0 0 488.011 5.514 50 10 JKCARN Cc1ccccc1C1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4)cc3)C2=N)S1 ZINC000002824478 554365676 /nfs/dbraw/zinc/36/56/76/554365676.db2.gz VKYKYTICAGYLEX-ZSEUTSBQSA-N 0 0 482.565 5.120 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc(Cl)cc1Cl ZINC000002831831 554368073 /nfs/dbraw/zinc/36/80/73/554368073.db2.gz SPYLWNHCLPOHEL-YVLHZVERSA-N 0 0 485.845 6.267 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C ZINC000002844079 554374925 /nfs/dbraw/zinc/37/49/25/554374925.db2.gz KZAKAEACAFFOIH-OEAKJJBVSA-N 0 0 496.053 6.637 50 10 JKCARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc(-c2ccccc2)cc1 ZINC000002847794 554376620 /nfs/dbraw/zinc/37/66/20/554376620.db2.gz AFSVQUTULJXFFP-JWGURIENSA-N 0 0 479.026 6.237 50 10 JKCARN Cc1ccc(OCCCOc2c(Cl)cc(Cl)cc2C=C2SC(=S)NC2=O)cc1 ZINC000002852086 554380331 /nfs/dbraw/zinc/38/03/31/554380331.db2.gz IEQMEHBMHSQUHY-LICLKQGHSA-N 0 0 454.400 5.639 50 10 JKCARN O=C1/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2F)SC(=S)N1c1ccccc1 ZINC000002856436 554383091 /nfs/dbraw/zinc/38/30/91/554383091.db2.gz XKNSSUNJKNRMND-BKUYFWCQSA-N 0 0 466.515 5.719 50 10 JKCARN Cc1ccc(S(=O)(=O)Nc2c(C)cc(O)c(Sc3nc4ccccc4s3)c2C)cc1 ZINC000002979534 554417246 /nfs/dbraw/zinc/41/72/46/554417246.db2.gz MNUPDYVSRDTGOH-UHFFFAOYSA-N 0 0 456.614 5.879 50 10 JKCARN COCCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)SC1=S ZINC000002987683 554420372 /nfs/dbraw/zinc/42/03/72/554420372.db2.gz WTJTYCPLRGFUGX-WQRHYEAKSA-N 0 0 498.851 5.529 50 10 JKCARN O=C1/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1Cc1ccc(F)cc1 ZINC000002986560 554420385 /nfs/dbraw/zinc/42/03/85/554420385.db2.gz HAFPCHMANZTFKP-XKZIYDEJSA-N 0 0 469.990 6.460 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(C(F)(F)F)=NN1c1ccccc1 ZINC000002995676 554421420 /nfs/dbraw/zinc/42/14/20/554421420.db2.gz WAQBZLWQIHVCOX-LFIBNONCSA-N 0 0 451.231 6.602 50 10 JKCARN CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)SC1=S ZINC000002997585 554422151 /nfs/dbraw/zinc/42/21/51/554422151.db2.gz OKYXKOROFGUDNW-SXGWCWSVSA-N 0 0 454.798 5.513 50 10 JKCARN N=C1/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N=C2SC(C3CCCCC3)=NN21 ZINC000004090331 554473173 /nfs/dbraw/zinc/47/31/73/554473173.db2.gz RLAZUIXLBOKLNH-PKJHAWMFSA-N 0 0 485.588 6.028 50 10 JKCARN CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 ZINC000006065438 554501381 /nfs/dbraw/zinc/50/13/81/554501381.db2.gz UTNYLHGGMUGRQB-XQNSMLJCSA-N 0 0 474.586 5.131 50 10 JKCARN O=C1/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC(=S)N1c1ccc(F)cc1 ZINC000006143166 554508805 /nfs/dbraw/zinc/50/88/05/554508805.db2.gz RWNWHEXRJBCSNX-VCHYOVAHSA-N 0 0 450.343 6.798 50 10 JKCARN Cc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000006183292 554516230 /nfs/dbraw/zinc/51/62/30/554516230.db2.gz AJSMDTDFLTXPAY-MTJSOVHGSA-N 0 0 478.530 5.634 50 10 JKCARN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(N)c(C(=O)OC4CCCCC4)sc3n2)cc1 ZINC000006246449 554522710 /nfs/dbraw/zinc/52/27/10/554522710.db2.gz IXQOTOPAKFZYAH-UHFFFAOYSA-N 0 0 477.029 7.664 50 10 JKCARN COc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000006397351 554533629 /nfs/dbraw/zinc/53/36/29/554533629.db2.gz BEKCSNIMRKXEFV-OAQYLSRUSA-N 0 0 453.325 5.775 50 10 biogenic JKCARN COc1ccc(Br)cc1[C@H](Nc1ccccn1)c1cc(Cl)c2cccnc2c1O ZINC000006426482 554535617 /nfs/dbraw/zinc/53/56/17/554535617.db2.gz FIXWEYLSDBHGRU-FQEVSTJZSA-N 0 0 470.754 5.961 50 10 JKCARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(N4CCCCC4)cc3C)C2=O)cc1C ZINC000006432346 554536177 /nfs/dbraw/zinc/53/61/77/554536177.db2.gz BEDSYKUZGYZFAN-HZHRSRAPSA-N 0 0 463.603 5.277 50 10 JKCARN O=C1/C(=C/c2ccc(OCc3cccc4ccccc43)cc2)SC(=S)N1Cc1cccnc1 ZINC000006457518 554541639 /nfs/dbraw/zinc/54/16/39/554541639.db2.gz XQSVKGINSKWKEL-MYYYXRDXSA-N 0 0 468.603 6.215 50 10 JKCARN CCN1C(=O)/C(=C\c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)SC1=S ZINC000006470592 554543154 /nfs/dbraw/zinc/54/31/54/554543154.db2.gz RJGYVHPAANPOFK-CXUHLZMHSA-N 0 0 454.451 5.627 50 10 JKCARN CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)SC1=S ZINC000006470525 554543168 /nfs/dbraw/zinc/54/31/68/554543168.db2.gz AEKXZESPLINAFJ-VCHYOVAHSA-N 0 0 454.400 5.802 50 10 JKCARN CCOc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000006600612 554555478 /nfs/dbraw/zinc/55/54/78/554555478.db2.gz ZLKUDALDGRBLQX-UHFFFAOYSA-N 0 0 477.340 5.725 50 10 JKCARN COc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(F)cc4)c(OC)c3)SC2=S)cc1 ZINC000006645230 554557472 /nfs/dbraw/zinc/55/74/72/554557472.db2.gz LYNNKQPWLGPJLJ-OEAKJJBVSA-N 0 0 481.570 5.828 50 10 JKCARN COc1cc(Br)c(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc1OC ZINC000006821593 554558466 /nfs/dbraw/zinc/55/84/66/554558466.db2.gz SRLMTOVHMBSECE-AWNIVKPZSA-N 0 0 470.150 5.579 50 10 JKCARN CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)OC(C)C)cc2)o1 ZINC000006821639 554558521 /nfs/dbraw/zinc/55/85/21/554558521.db2.gz NUKXCYWKDOXOHL-DEDYPNTBSA-N 0 0 483.351 6.625 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OC(=O)c1ccccc1 ZINC000006906860 554561827 /nfs/dbraw/zinc/56/18/27/554561827.db2.gz UWKFQFKIHMRLIF-FYJGNVAPSA-N 0 0 481.982 5.974 50 10 JKCARN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cc(Cl)ccc2O)cc1 ZINC000006925001 554562504 /nfs/dbraw/zinc/56/25/04/554562504.db2.gz IYUSUDFJUNFIKI-NFBKMPQASA-N 0 0 485.765 6.059 50 10 JKCARN O=C1/C(=C\c2ccc(I)cc2)SC(=S)N1c1cccc(Cl)c1 ZINC000006974475 554562853 /nfs/dbraw/zinc/56/28/53/554562853.db2.gz KZSCRJCLLMABQI-RIYZIHGNSA-N 0 0 457.745 5.350 50 10 JKCARN O=C1/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC(=S)N1c1cccc(Cl)c1 ZINC000006974481 554562934 /nfs/dbraw/zinc/56/29/34/554562934.db2.gz URTKZAWBSDUSCF-VCHYOVAHSA-N 0 0 466.798 7.313 50 10 JKCARN CN(C)c1ccc(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2c2ccccc2)cc1 ZINC000008397207 554572226 /nfs/dbraw/zinc/57/22/26/554572226.db2.gz JVSWRWBDLCVOJN-VBKFSLOCSA-N 0 0 457.402 5.283 50 10 JKCARN CC1=NN(c2ccccc2)C(=O)/C1=C(/C=C/c1ccc(Br)cc1)c1ccc(C)cc1 ZINC000008424866 554579992 /nfs/dbraw/zinc/57/99/92/554579992.db2.gz XIGQOGWPXFERNK-RENSKAHKSA-N 0 0 457.371 6.647 50 10 JKCARN Oc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000008426557 554581574 /nfs/dbraw/zinc/58/15/74/554581574.db2.gz MENHLZFUQHUXJM-SIKLNZKXSA-N 0 0 455.739 6.050 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C\c3ccc(N4CCCCC4)o3)C(=O)N(c3ccccc3)C2=S)cc1C ZINC000008426645 554581861 /nfs/dbraw/zinc/58/18/61/554581861.db2.gz KUBWOFYGKUDFQJ-MOHJPFBDSA-N 0 0 485.609 5.635 50 10 JKCARN Clc1c(/N=N/c2cc(Cl)nc(Cl)c2)sc(-c2ccc(Cl)cc2)c1Nc1ccccc1 ZINC000008430905 554583910 /nfs/dbraw/zinc/58/39/10/554583910.db2.gz WZIPEIRTOKCNDN-ZQHSETAFSA-N 0 0 494.234 9.583 50 10 JKCARN Cc1ccc(-c2cc(C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)c3ccccc3n2)s1 ZINC000008432650 554586201 /nfs/dbraw/zinc/58/62/01/554586201.db2.gz UPPLPNCRRSLCSQ-UHFFFAOYSA-N 0 0 474.541 6.299 50 10 JKCARN Cc1cc(C(=O)CSc2nc(C)nc3sc4c(c32)CCC4)c(C)n1-c1ccc(Cl)cc1 ZINC000008432826 554586507 /nfs/dbraw/zinc/58/65/07/554586507.db2.gz XKVGMEXQDYCOMU-UHFFFAOYSA-N 0 0 468.047 6.524 50 10 JKCARN CC1(C)CC(=O)C(=NNc2c(Br)cc(Br)cc2Br)C(=O)C1 ZINC000008435225 554587159 /nfs/dbraw/zinc/58/71/59/554587159.db2.gz JYMAIOFOTBEPHM-VHEBQXMUSA-N 0 0 480.982 5.385 50 10 JKCARN O=C1c2ccccc2C(=O)C12[C@H](c1ccc(Cl)cc1)C(c1ccccc1)=NN2c1ccccc1 ZINC000008437995 554588775 /nfs/dbraw/zinc/58/87/75/554588775.db2.gz KREPQDGTEDYFPN-RUZDIDTESA-N 0 0 462.936 6.166 50 10 JKCARN CN1C(=O)C(=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)NC1=S ZINC000008438974 554590123 /nfs/dbraw/zinc/59/01/23/554590123.db2.gz MTSNUACNUGDGPZ-CHHVJCJISA-N 0 0 472.191 5.022 50 10 JKCARN COc1ccc(S(=O)(=O)Nc2cc(Sc3nc4ccccc4s3)c(O)c3ccccc23)cc1 ZINC000008439083 554590442 /nfs/dbraw/zinc/59/04/42/554590442.db2.gz CIOFDASYRHJRTN-UHFFFAOYSA-N 0 0 494.619 6.116 50 10 JKCARN COc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)ccc1OCc1ccc(F)cc1 ZINC000008442815 554592490 /nfs/dbraw/zinc/59/24/90/554592490.db2.gz VTLQXFLHFNGCDC-LPYMAVHISA-N 0 0 450.897 5.873 50 10 JKCARN CN(C)c1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2cccs2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000008444228 554593655 /nfs/dbraw/zinc/59/36/55/554593655.db2.gz MZVITIXQDDIEIF-AWIJLNJVSA-N 0 0 484.669 6.317 50 10 JKCARN CN(C)c1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2cccs2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000008444233 554593829 /nfs/dbraw/zinc/59/38/29/554593829.db2.gz MZVITIXQDDIEIF-XQKAGYMWSA-N 0 0 484.669 6.317 50 10 JKCARN COc1cc(/C=C2\C(=O)N(c3ccccc3Cl)N=C2C)ccc1OCC(=O)Nc1ccccc1 ZINC000008444327 554593846 /nfs/dbraw/zinc/59/38/46/554593846.db2.gz BPZIBTWATARKFV-ZHZULCJRSA-N 0 0 475.932 5.172 50 10 JKCARN COc1ccc(C)cc1-n1c(C)cc(/C=C2/C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)c1C ZINC000008450648 554596633 /nfs/dbraw/zinc/59/66/33/554596633.db2.gz FQPNWGYRGOZIES-ICALIKLASA-N 0 0 475.618 5.611 50 10 JKCARN CC(C)C1=NN2C(=NC(=O)/C(=C\c3cc(Cl)ccc3OCc3ccc(F)cc3)C2=N)S1 ZINC000008452954 554598562 /nfs/dbraw/zinc/59/85/62/554598562.db2.gz QUNOAHYQGFSJPM-JETDESNFSA-N 0 0 456.930 5.333 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4ccc(F)cc4)c(OCC)c3)C2=N)S1 ZINC000008452963 554598563 /nfs/dbraw/zinc/59/85/63/554598563.db2.gz HCJDGXRTLSDCAM-QLSUFNALSA-N 0 0 466.538 5.223 50 10 JKCARN COc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3C(c4ccc(F)cc4)=CSC3=NC2=O)c1C ZINC000008453504 554598998 /nfs/dbraw/zinc/59/89/98/554598998.db2.gz WKUJKORHSLBAPD-DLDIIRHTSA-N 0 0 472.545 5.546 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3C(c4ccc(F)cc4)=CSC3=NC2=O)c(C)n1-c1cc(C)ccc1C ZINC000008453498 554599008 /nfs/dbraw/zinc/59/90/08/554599008.db2.gz WGAFUMSOVLCVDL-MFXDBDOTSA-N 0 0 470.573 6.154 50 10 JKCARN CCOc1cc(/C=C2/C(=N)N3C=C(C)SC3=NC2=O)cc(Cl)c1OCc1cccc(C)c1 ZINC000008495969 554600688 /nfs/dbraw/zinc/60/06/88/554600688.db2.gz ZLTCCLGGQWOCBB-KBCMECHZSA-N 0 0 467.978 5.793 50 10 JKCARN COc1cc(/C=C2\C(C)=NN(c3ccc(C(=O)OC(C)C)cc3)C2=O)ccc1OCC(C)C ZINC000008497051 554600838 /nfs/dbraw/zinc/60/08/38/554600838.db2.gz MYTMRMGQGTXVMD-LPYMAVHISA-N 0 0 450.535 5.101 50 10 JKCARN CCN(CC)c1ccc2c(c1)OC1=N[C@@H](c3ccc(Br)cc3)n3c4ccccc4nc3C1=C2 ZINC000008741384 554643701 /nfs/dbraw/zinc/64/37/01/554643701.db2.gz WCXWYPYIFKPRLL-RUZDIDTESA-N 0 0 499.412 6.537 50 10 JKCARN Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccc(OCc5ccccc5)cc4)S3)CC2)cc1 ZINC000008742957 554645620 /nfs/dbraw/zinc/64/56/20/554645620.db2.gz IVTVFQWYVXUSNE-LGUFXXKBSA-N 0 0 469.610 5.367 50 10 JKCARN CCC(CC)C1=NN2C(=NC(=O)/C(=C\c3cn(CCOc4ccccc4)c4ccccc34)C2=N)S1 ZINC000008742918 554645638 /nfs/dbraw/zinc/64/56/38/554645638.db2.gz BAVFUIFLBMWQBX-OHYLSHRZSA-N 0 0 485.613 5.776 50 10 JKCARN COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3/SC(=S)N(CC(C)C)C3=O)cc2)cc1 ZINC000008743146 554646068 /nfs/dbraw/zinc/64/60/68/554646068.db2.gz QXNXVASCZMQPCM-HNTIPGDBSA-N 0 0 453.585 5.171 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3cccc(OCc4ccccc4Cl)c3)SC2=S)cc1 ZINC000008749073 554651623 /nfs/dbraw/zinc/65/16/23/554651623.db2.gz CMVPTGGGYMEGTC-HMAPJEAMSA-N 0 0 467.999 6.333 50 10 JKCARN COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3nc4ccccc4s3)C2=O)cc1 ZINC000008763478 554663711 /nfs/dbraw/zinc/66/37/11/554663711.db2.gz KBYPKSBGRPLKIC-HKWRFOASSA-N 0 0 497.667 5.705 50 10 JKCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)N(Cc3ccccc3)C(C)(C)C)C2=O)cc1 ZINC000008764038 554664418 /nfs/dbraw/zinc/66/44/18/554664418.db2.gz YHSRJRPSYNBLFJ-NKFKGCMQSA-N 0 0 480.699 6.058 50 10 JKCARN Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000008766301 554666908 /nfs/dbraw/zinc/66/69/08/554666908.db2.gz QBJMYRYFNIJHJF-CLCOLTQESA-N 0 0 478.683 5.458 50 10 JKCARN CCCCC1(CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N(c2ccccc2)N(c2ccccc2)C1=O ZINC000008781033 554677982 /nfs/dbraw/zinc/67/79/82/554677982.db2.gz MSFHTAULFKAYGJ-UHFFFAOYSA-N 0 0 486.528 5.095 50 10 JKCARN CCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)[nH]c1N1CCN(c2ccc(OC)cc2)CC1 ZINC000008781620 554678649 /nfs/dbraw/zinc/67/86/49/554678649.db2.gz BQADZTAYNCILKX-UHFFFAOYSA-N 0 0 474.388 5.500 50 10 JKCARN CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 ZINC000008783597 554680542 /nfs/dbraw/zinc/68/05/42/554680542.db2.gz JUVWKLNEQWVVNU-RLWANCEXSA-N 0 0 492.660 5.458 50 10 biogenic,in-vitro JKCARN C[C@@H]1C[C@H](C)C[N@@H+](Cc2c([O-])ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)C1 ZINC000008789775 554682579 /nfs/dbraw/zinc/68/25/79/554682579.db2.gz QEPAAFOSILKOCW-GASCZTMLSA-N 0 0 465.933 5.403 50 10 biogenic JKCARN COC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)/C1=C\c1ccc(OCc2ccccc2)cc1 ZINC000008816295 554698143 /nfs/dbraw/zinc/69/81/43/554698143.db2.gz IDQWKSKFMIDOKI-XHPQRKPJSA-N 0 0 457.570 5.829 50 10 JKCARN CCCCOc1ccc(/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1OC ZINC000008821246 554708995 /nfs/dbraw/zinc/70/89/95/554708995.db2.gz QRUQVYMQHNYIJS-KQWNVCNZSA-N 0 0 487.643 5.335 50 10 JKCARN CCCCc1ccc(NC2=NC(=O)C(=Cc3cccc(OCc4ccc(C)cc4)c3)S2)cc1 ZINC000008821728 554710366 /nfs/dbraw/zinc/71/03/66/554710366.db2.gz SUOZIESRUKUEDW-ITYLOYPMSA-N 0 0 456.611 6.999 50 10 JKCARN O=C(Nc1cccc(Br)c1)c1ccc2nc3c4ccccc4c4ccccc4c3nc2c1 ZINC000008826635 554716531 /nfs/dbraw/zinc/71/65/31/554716531.db2.gz PXUHBVXDRJNFCJ-UHFFFAOYSA-N 0 0 478.349 7.104 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OCc1cccc2ccccc21 ZINC000008838150 554739568 /nfs/dbraw/zinc/73/95/68/554739568.db2.gz CCNWGOGSWJWVDW-WUXVYIAASA-N 0 0 484.581 5.703 50 10 JKCARN O=[N+]([O-])c1ccc(-c2ccc(C(=S)N3CCN(c4cccc(C(F)(F)F)c4)CC3)o2)cc1 ZINC000008843387 554740705 /nfs/dbraw/zinc/74/07/05/554740705.db2.gz MQPXPJSCLPCBBH-UHFFFAOYSA-N 0 0 461.465 5.371 50 10 JKCARN O=[N+]([O-])c1ccccc1N1CCN(C(=S)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1 ZINC000008845889 554744210 /nfs/dbraw/zinc/74/42/10/554744210.db2.gz OMZYHBBBDZPYEP-UHFFFAOYSA-N 0 0 461.465 5.371 50 10 JKCARN CCCCCOc1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 ZINC000008853633 554749544 /nfs/dbraw/zinc/74/95/44/554749544.db2.gz VKLHJIKSEBFKGC-PLRJNAJWSA-N 0 0 455.514 5.998 50 10 JKCARN 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CCOc1ccccc1-n1c(C)cc(/C=C2\C(=N)N3N=C(c4ccccc4C)SC3=NC2=O)c1C ZINC000009293617 555069537 /nfs/dbraw/zinc/06/95/37/555069537.db2.gz RCHZVHRPVWVFNH-VTPTUSAFSA-N 0 0 483.597 5.469 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1cccc(Cl)c1Cl ZINC000009293686 555069568 /nfs/dbraw/zinc/06/95/68/555069568.db2.gz CKGMMZDPBCGLSI-MAGDBTHASA-N 0 0 486.306 5.582 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1cc(Cl)ccc1Cl ZINC000009293652 555069574 /nfs/dbraw/zinc/06/95/74/555069574.db2.gz GPXQMWUABORVEK-GGILCJMTSA-N 0 0 486.306 5.582 50 10 JKCARN CC(C)(C)C(=O)[C@H]1[C@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(F)ccc3N12 ZINC000009293666 555069586 /nfs/dbraw/zinc/06/95/86/555069586.db2.gz ZSSSEMZRTYSCSG-UODIDJSMSA-N 0 0 497.541 6.013 50 10 JKCARN Cc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c(C)n1-c1c(C)cccc1C ZINC000009295799 555072076 /nfs/dbraw/zinc/07/20/76/555072076.db2.gz MMUFTFXHTJYCQP-XKZIYDEJSA-N 0 0 495.442 6.710 50 10 JKCARN O=C(Oc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000009296463 555073033 /nfs/dbraw/zinc/07/30/33/555073033.db2.gz SBJQQKZBFUJBSR-KGENOOAVSA-N 0 0 476.535 5.215 50 10 JKCARN O=C1/C(=C\c2ccccc2Sc2ccc(Cl)cc2)SC(=S)N1Cc1ccccc1 ZINC000009296462 555073035 /nfs/dbraw/zinc/07/30/35/555073035.db2.gz CRXVROHFUKJZHJ-KGENOOAVSA-N 0 0 454.041 6.893 50 10 JKCARN O=C1/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC(=S)N1c1cccc(F)c1 ZINC000009296563 555073294 /nfs/dbraw/zinc/07/32/94/555073294.db2.gz ORMSSTSKCLHSPL-VCHYOVAHSA-N 0 0 450.343 6.798 50 10 JKCARN CCN(CC)c1ccc(/C=C2/SC(=S)N(C)C2=O)c(OCc2ccc(Cl)cc2Cl)c1 ZINC000009296465 555073353 /nfs/dbraw/zinc/07/33/53/555073353.db2.gz POGASECKCSTUIU-KEBDBYFISA-N 0 0 481.470 6.250 50 10 JKCARN COc1ccc(-c2ccc(/C=C3/SC(=S)N(c4cccc([N+](=O)[O-])c4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000009296597 555073356 /nfs/dbraw/zinc/07/33/56/555073356.db2.gz YYELYRLDEXFWPO-YBFXNURJSA-N 0 0 483.483 5.177 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)SC2=S)c(C)c1 ZINC000009296611 555073432 /nfs/dbraw/zinc/07/34/32/555073432.db2.gz WCHRRMVZTQSKLB-RGVLZGJSSA-N 0 0 460.407 7.276 50 10 JKCARN CC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12 ZINC000009307455 555080368 /nfs/dbraw/zinc/08/03/68/555080368.db2.gz SUMIHMPKXQSMDL-SDHOMARFSA-N 0 0 488.370 6.016 50 10 JKCARN O=C(c1cccs1)[C@H]1[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000009307451 555080432 /nfs/dbraw/zinc/08/04/32/555080432.db2.gz PHWPQTSGZBHLSB-DSNGMDLFSA-N 0 0 477.541 5.657 50 10 JKCARN COc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2C)cc1Cl ZINC000009308222 555081827 /nfs/dbraw/zinc/08/18/27/555081827.db2.gz UTKGHXBQRQSGFB-ZMXGXFJXSA-N 0 0 469.998 5.421 50 10 JKCARN Cc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1 ZINC000009308309 555081976 /nfs/dbraw/zinc/08/19/76/555081976.db2.gz QNPILTYMXWVDIB-OIFRRMEBSA-N 0 0 495.578 6.311 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)c(C)n1-c1ccc(C)c(Cl)c1 ZINC000009309000 555082844 /nfs/dbraw/zinc/08/28/44/555082844.db2.gz VAAWVHYKCAPJTB-OILBOLJZSA-N 0 0 488.016 5.918 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1ccc(C)c(Cl)c1 ZINC000009309022 555082848 /nfs/dbraw/zinc/08/28/48/555082848.db2.gz GHEBHZXAVOCNQI-IXODWGBUSA-N 0 0 463.950 5.316 50 10 JKCARN CCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)C2=N)S1 ZINC000009309239 555083884 /nfs/dbraw/zinc/08/38/84/555083884.db2.gz YDQVQJZPTKJACI-JWOXPMACSA-N 0 0 486.016 6.476 50 10 JKCARN C[C@H](c1ccccc1)N1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C(=O)NC1=S ZINC000009309387 555084071 /nfs/dbraw/zinc/08/40/71/555084071.db2.gz YSMOPCJPWLLYGP-GXDFBKAQSA-N 0 0 465.578 5.078 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)c(C)n1-c1cc(Cl)ccc1C ZINC000009309636 555084939 /nfs/dbraw/zinc/08/49/39/555084939.db2.gz UWYFPIQNDFEVOE-WOVJFNANSA-N 0 0 480.037 6.255 50 10 JKCARN CCSC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc5ccccc54)c3C)C2=N)S1 ZINC000009309603 555085009 /nfs/dbraw/zinc/08/50/09/555085009.db2.gz RBNOTZJLFOZBLT-DMNVVODESA-N 0 0 459.600 5.577 50 10 JKCARN COc1ccc(OC)c(-n2c(C)cc(/C=C3\C(=N)N4N=C(C5CCCCC5)SC4=NC3=O)c2C)c1 ZINC000009309818 555085354 /nfs/dbraw/zinc/08/53/54/555085354.db2.gz YUXIBZFAKNLUOF-XDXPSGJKSA-N 0 0 491.617 5.311 50 10 JKCARN Cc1cc2c(/C=C3/SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)c(-c3ccccc3)[nH]c2c(C)c1 ZINC000009310312 555085876 /nfs/dbraw/zinc/08/58/76/555085876.db2.gz FTCCFISUCYYKSV-HYARGMPZSA-N 0 0 485.590 6.766 50 10 JKCARN O=C1/C(=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000009310467 555086314 /nfs/dbraw/zinc/08/63/14/555086314.db2.gz WXLLFDHJQWRTRD-LHHJGKSTSA-N 0 0 479.288 6.326 50 10 JKCARN Cc1ccc(OCCn2cc(/C=C3\C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)c3ccccc32)cc1 ZINC000009311258 555087509 /nfs/dbraw/zinc/08/75/09/555087509.db2.gz PZYAJQMQTSIWEA-ZJRVSBDTSA-N 0 0 497.502 5.210 50 10 JKCARN O=C1/C(=C/c2ccc(Br)cc2)C=C(c2ccccc2)N1c1cccc(Cl)c1Cl ZINC000009311237 555087566 /nfs/dbraw/zinc/08/75/66/555087566.db2.gz HXQKIHAZKGGESF-GHRIWEEISA-N 0 0 471.181 7.227 50 10 JKCARN CCn1c2ccccc2c2cc(/C=C3/SC(=S)N(Cc4ccc(OC)cc4)C3=O)ccc21 ZINC000009311766 555088249 /nfs/dbraw/zinc/08/82/49/555088249.db2.gz WTJPZMISWYOZOO-BUVRLJJBSA-N 0 0 458.608 6.224 50 10 JKCARN Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1cccc(Cl)c1 ZINC000009311825 555088356 /nfs/dbraw/zinc/08/83/56/555088356.db2.gz QEFNNASJPORKIG-WSDLNYQXSA-N 0 0 479.989 5.731 50 10 JKCARN C[C@H](c1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S ZINC000009335077 555102486 /nfs/dbraw/zinc/10/24/86/555102486.db2.gz TUQRIEFECMVKHI-GJQHCVRFSA-N 0 0 485.609 6.641 50 10 JKCARN CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C(C)C)C2=O)c(C)c1 ZINC000009345471 555111628 /nfs/dbraw/zinc/11/16/28/555111628.db2.gz TWWORAUCIUDVBK-JLPGSUDCSA-N 0 0 491.682 6.636 50 10 JKCARN CC1CC[NH+](Cc2c([O-])ccc3c(-c4cc5cc(Br)ccc5oc4=O)cc(=O)oc32)CC1 ZINC000009348470 555114723 /nfs/dbraw/zinc/11/47/23/555114723.db2.gz XHNZOGCBHMNNRD-UHFFFAOYSA-N 0 0 496.357 5.266 50 10 biogenic JKCARN CCC1=NN2C(=NC(=O)/C(=C/c3cn(CCOc4ccccc4[C@H](C)CC)c4ccccc34)C2=N)S1 ZINC000009355029 555119698 /nfs/dbraw/zinc/11/96/98/555119698.db2.gz BALBTGVDMXUTDN-KHOBFMNGSA-N 0 0 499.640 6.263 50 10 JKCARN CC[C@@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(-c3cc4cccc(OC)c4oc3=O)cc(=O)oc21 ZINC000009357517 555122402 /nfs/dbraw/zinc/12/24/02/555122402.db2.gz FXAHGALVUUIDKP-QGZVFWFLSA-N 0 0 461.514 5.045 50 10 biogenic JKCARN Cc1ccc(NC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2F)cc1Cl ZINC000009369252 555132849 /nfs/dbraw/zinc/13/28/49/555132849.db2.gz CZLGGMOYTBHYHO-UCQKPKSFSA-N 0 0 451.929 5.263 50 10 JKCARN O=C(NCc1ccccc1Br)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000009406161 555166051 /nfs/dbraw/zinc/16/60/51/555166051.db2.gz GMCUSCGBKCMFNU-UHFFFAOYSA-N 0 0 485.425 6.716 50 10 JKCARN O=C(NCCc1ccc(Cl)cc1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000009406120 555166053 /nfs/dbraw/zinc/16/60/53/555166053.db2.gz OKRFHIKQVHMWHU-UHFFFAOYSA-N 0 0 455.001 6.649 50 10 JKCARN O=C(NCc1ccc2c(c1)OCO2)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000009406123 555166068 /nfs/dbraw/zinc/16/60/68/555166068.db2.gz NWNGMTDGHLDXGA-UHFFFAOYSA-N 0 0 450.538 5.682 50 10 JKCARN CCOc1ccc(CNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CC[C@@H](C)C4)cc2)cc1 ZINC000009406225 555166232 /nfs/dbraw/zinc/16/62/32/555166232.db2.gz FJJAQFQCAHGRRJ-JOCHJYFZSA-N 0 0 464.609 6.598 50 10 JKCARN COc1cccc(CNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CC[C@H](C)C4)cc2)c1OC ZINC000009406209 555166249 /nfs/dbraw/zinc/16/62/49/555166249.db2.gz IHIGRZOUQDEFTG-NRFANRHFSA-N 0 0 480.608 6.216 50 10 JKCARN C[C@H]1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)C1 ZINC000009406189 555166291 /nfs/dbraw/zinc/16/62/91/555166291.db2.gz KIEHEOGLYNFMRW-PZGXJGMVSA-N 0 0 460.621 7.077 50 10 JKCARN Cc1cccc(COc2ccc(/C=C3/C(=N)N4N=C(c5cccnc5)SC4=NC3=O)cc2Cl)c1 ZINC000009424377 555188820 /nfs/dbraw/zinc/18/88/20/555188820.db2.gz YPXBGHSKRCTBHM-HIHWOFHQSA-N 0 0 487.972 5.290 50 10 JKCARN CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)c1 ZINC000009424937 555189700 /nfs/dbraw/zinc/18/97/00/555189700.db2.gz ZOAZBAWXSKTUFY-RVPYRKDQSA-N 0 0 488.613 5.018 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4Cl)o3)SC2=S)cc1Cl ZINC000009425466 555190116 /nfs/dbraw/zinc/19/01/16/555190116.db2.gz ULSCRNQXSNMVKX-ODLFYWEKSA-N 0 0 462.379 6.668 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)ccc1OCCOc1ccccc1C ZINC000009425701 555190637 /nfs/dbraw/zinc/19/06/37/555190637.db2.gz VYCSJDRNZFRFFU-JLPGSUDCSA-N 0 0 495.597 6.006 50 10 JKCARN CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)SC2=S)cc1 ZINC000009427140 555191888 /nfs/dbraw/zinc/19/18/88/555191888.db2.gz DQADDYFAXIYNLX-JLPGSUDCSA-N 0 0 477.607 6.079 50 10 JKCARN Cc1ccc(CN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)SC2=S)cc1 ZINC000009428023 555193440 /nfs/dbraw/zinc/19/34/40/555193440.db2.gz JMUNPFSZQDIFNM-XYGWBWBKSA-N 0 0 481.646 6.558 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)cc(Cl)c1OCCOc1cc(C)ccc1C ZINC000009434416 555205379 /nfs/dbraw/zinc/20/53/79/555205379.db2.gz ITBHACSHDZISSI-BWBREFNUSA-N 0 0 498.992 5.062 50 10 JKCARN Cc1ccccc1N1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)CC1 ZINC000009459501 555227138 /nfs/dbraw/zinc/22/71/38/555227138.db2.gz BAFQBGVVAGDVSG-HAHDFKILSA-N 0 0 498.435 6.354 50 10 JKCARN COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)c2ccccc2C3=O)cc1 ZINC000009461089 555228654 /nfs/dbraw/zinc/22/86/54/555228654.db2.gz PSPGAUOQXLYVQZ-JIMJEQGWSA-N 0 0 492.575 5.233 50 10 JKCARN CC(C)(C)C(=O)[C@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2c3ccccc3C=NN12 ZINC000009461628 555229455 /nfs/dbraw/zinc/22/94/55/555229455.db2.gz RMYVOXOQERDGFV-GVAUOCQISA-N 0 0 462.549 5.224 50 10 JKCARN 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/nfs/dbraw/zinc/53/07/00/555530700.db2.gz UWKFQFKIHMRLIF-BKUYFWCQSA-N 0 0 481.982 5.974 50 10 JKCARN Oc1ccc(Br)cc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccco3)=NN21 ZINC000019893463 555531598 /nfs/dbraw/zinc/53/15/98/555531598.db2.gz RZQWINOZPJXTGQ-UZLBHIALSA-N 0 0 490.151 5.753 50 10 JKCARN COc1cccc(Oc2cccc3c2C(=O)c2cccc(Oc4cccc(OC)c4)c2C3=O)c1 ZINC000019899036 555534782 /nfs/dbraw/zinc/53/47/82/555534782.db2.gz VRFFVSGUPXBZKH-UHFFFAOYSA-N 0 0 452.462 6.064 50 10 JKCARN CCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2c2ccccc2)cc(Cl)c1O ZINC000009833487 555536123 /nfs/dbraw/zinc/53/61/23/555536123.db2.gz XPJUHTPKBAWDDN-YVLHZVERSA-N 0 0 487.770 6.586 50 10 JKCARN Oc1ccc(Cl)cc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21 ZINC000013616708 555536873 /nfs/dbraw/zinc/53/68/73/555536873.db2.gz KQPJDMCPQOMDIQ-OXJNMPFZSA-N 0 0 461.768 6.112 50 10 JKCARN Cc1ccc2nc(N3C[C@@H](C)C[C@H](C)C3)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(=O)n2c1 ZINC000013619089 555537592 /nfs/dbraw/zinc/53/75/92/555537592.db2.gz CPYSTYJMMMCSAZ-TVPJCHETSA-N 0 0 496.702 5.019 50 10 JKCARN CN(C)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=Nc4ncnn4[C@H](c4ccc(N(C)C)cc4)C32)cc1 ZINC000019911023 555537695 /nfs/dbraw/zinc/53/76/95/555537695.db2.gz NIGMSEUDNZEIBF-KAYWLYCHSA-N 0 0 499.018 5.623 50 10 JKCARN CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC)c([N+](=O)[O-])c2)SC1=S ZINC000019912574 555538607 /nfs/dbraw/zinc/53/86/07/555538607.db2.gz GPXDJYBFZXCKQL-KGENOOAVSA-N 0 0 494.598 5.457 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCOC)C2=O)cc1 ZINC000019912606 555538891 /nfs/dbraw/zinc/53/88/91/555538891.db2.gz NJDQDYOOUAHSFH-CJLVFECKSA-N 0 0 479.627 5.176 50 10 JKCARN COc1cc(C(=O)N[C@H](c2ccc(Cl)cc2)c2c(O)ccc3ccccc32)cc(OC)c1OC ZINC000019925644 555540817 /nfs/dbraw/zinc/54/08/17/555540817.db2.gz QJMQXVIMVGAOMO-RUZDIDTESA-N 0 0 477.944 5.744 50 10 JKCARN O=C(Oc1ccc2ccccc2c1)c1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21 ZINC000013632955 555542834 /nfs/dbraw/zinc/54/28/34/555542834.db2.gz LPWKMALQNCFLOY-ONBPZOJHSA-N 0 0 462.505 6.794 50 10 JKCARN O=C(C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(F)c(F)c(F)c(F)c1F ZINC000013642872 555548129 /nfs/dbraw/zinc/54/81/29/555548129.db2.gz LPUHARRFIWFXIH-UHFFFAOYSA-N 0 0 472.407 6.715 50 10 JKCARN COc1cc(C)ccc1OCCOc1ccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc1 ZINC000009849439 555551380 /nfs/dbraw/zinc/55/13/80/555551380.db2.gz KFPUAJLEDDKQJN-ULJHMMPZSA-N 0 0 477.607 5.867 50 10 JKCARN O=C1/C(=C/c2cc(Cl)ccc2OCc2ccccc2F)SC(=S)N1c1cccc(F)c1 ZINC000009849514 555551446 /nfs/dbraw/zinc/55/14/46/555551446.db2.gz BLCXNPOWEUCUPP-NHDPSOOVSA-N 0 0 473.953 6.603 50 10 JKCARN Cc1ccc(OCCCOc2cccc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c2)cc1C ZINC000009849589 555551754 /nfs/dbraw/zinc/55/17/54/555551754.db2.gz FZESSQHDZYGXJO-JLPGSUDCSA-N 0 0 479.623 6.146 50 10 JKCARN COc1cccc(OCCOc2ccc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)cc2OC)c1 ZINC000009849730 555552059 /nfs/dbraw/zinc/55/20/59/555552059.db2.gz BNCSNBSKYYTYOA-UCQKPKSFSA-N 0 0 497.594 5.156 50 10 JKCARN CCCC[C@H](CC)CN1C(=O)/C(=C/c2c(Oc3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000013648410 555552952 /nfs/dbraw/zinc/55/29/52/555552952.db2.gz IZNRSZPJCRQEOD-RWZYYMRUSA-N 0 0 493.654 5.904 50 10 JKCARN N=C1/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000019996802 555576962 /nfs/dbraw/zinc/57/69/62/555576962.db2.gz UJPVXNHZWFOIOF-VBQUMQFVSA-N 0 0 495.007 6.647 50 10 JKCARN Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccc(OCc2ccccc2F)cc1 ZINC000013713141 555590647 /nfs/dbraw/zinc/59/06/47/555590647.db2.gz MBNJLBDXEDGOHR-JVWAILMASA-N 0 0 495.579 5.583 50 10 JKCARN Cc1cc(C(=O)CSc2nnc([C@@H](C)Oc3ccccc3F)o2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000010037141 555603333 /nfs/dbraw/zinc/60/33/33/555603333.db2.gz XCGNOQXMNAIYLB-MRXNPFEDSA-N 0 0 495.532 5.460 50 10 JKCARN Cc1cc(C(=O)CSc2nnc([C@H](C)Oc3ccccc3F)o2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000010037145 555603362 /nfs/dbraw/zinc/60/33/62/555603362.db2.gz XCGNOQXMNAIYLB-INIZCTEOSA-N 0 0 495.532 5.460 50 10 JKCARN Cc1ccc(C)c(OCCOc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2Cl)c1 ZINC000020032320 555607205 /nfs/dbraw/zinc/60/72/05/555607205.db2.gz CHMCOANAYITGSC-VFHVDCSJSA-N 0 0 453.951 5.192 50 10 JKCARN CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3C=CSC3=NC2=O)cc1Br ZINC000020032507 555607683 /nfs/dbraw/zinc/60/76/83/555607683.db2.gz UZFNWFOEHPENRS-IHVOSJJMSA-N 0 0 498.402 5.246 50 10 JKCARN COc1cc(Br)cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[C@@H](C(C)(C)C)C4)c1O ZINC000010058975 555608472 /nfs/dbraw/zinc/60/84/72/555608472.db2.gz HQSFEXHMGAEBCO-MLCYQJTMSA-N 0 0 465.413 5.805 50 10 JKCARN COc1cc(Br)cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[C@H](C(C)(C)C)C4)c1O ZINC000010058976 555608498 /nfs/dbraw/zinc/60/84/98/555608498.db2.gz HQSFEXHMGAEBCO-XTZNXHDOSA-N 0 0 465.413 5.805 50 10 JKCARN COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3[C@H]3C=CC[C@H]32)c1OC ZINC000020033717 555609225 /nfs/dbraw/zinc/60/92/25/555609225.db2.gz CEJPURLKVRROJN-OREGWCPLSA-N 0 0 490.625 5.948 50 10 JKCARN COC(=O)c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000020033692 555609264 /nfs/dbraw/zinc/60/92/64/555609264.db2.gz CPBFYPBQPSTYSI-ZEVJAHDQSA-N 0 0 490.581 5.109 50 10 JKCARN Cc1ccc(Sc2ccc(/C=C3/C(=N)N4N=C(CCC5CCCCC5)SC4=NC3=O)o2)cc1 ZINC000013751661 555610043 /nfs/dbraw/zinc/61/00/43/555610043.db2.gz RLRPYQWCXXWDMB-OIYMOPNQSA-N 0 0 478.643 6.719 50 10 JKCARN COc1ccc(OC)c(-n2c(C)cc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)c2C)c1 ZINC000020037516 555611441 /nfs/dbraw/zinc/61/14/41/555611441.db2.gz TWZZPVOOPKHZEB-UFSNQDPQSA-N 0 0 484.581 5.416 50 10 JKCARN COc1ccc(C)cc1-n1c(C)cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c1C ZINC000020037505 555611541 /nfs/dbraw/zinc/61/15/41/555611541.db2.gz IPQLLMAZMTWMFO-OHMBLGONSA-N 0 0 468.582 5.715 50 10 JKCARN CCCN(CCC)c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O ZINC000013758676 555611883 /nfs/dbraw/zinc/61/18/83/555611883.db2.gz HSCFYPJXHWGGOE-HKWRFOASSA-N 0 0 484.691 5.163 50 10 JKCARN COc1cc(/C=C2/SC(=S)N([C@H](C)c3ccccc3)C2=O)ccc1OC(=O)c1ccccc1 ZINC000013765872 555613066 /nfs/dbraw/zinc/61/30/66/555613066.db2.gz FTSIRSCEVIOCHL-BXDFRRGMSA-N 0 0 475.591 5.877 50 10 JKCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(Br)c3)C2=O)cc1 ZINC000013774469 555615428 /nfs/dbraw/zinc/61/54/28/555615428.db2.gz JJXATUKQLQSEKU-UYRXBGFRSA-N 0 0 489.460 5.632 50 10 JKCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(Br)cc3)C2=O)cc1 ZINC000013774322 555615530 /nfs/dbraw/zinc/61/55/30/555615530.db2.gz WCJFWXXAFQOEEF-RGEXLXHISA-N 0 0 489.460 5.632 50 10 JKCARN N=C1/C(=C/c2ccc(OC(=O)c3cccs3)cc2)C(=O)N=C2SC(CCC3CCCCC3)=NN21 ZINC000013778946 555617790 /nfs/dbraw/zinc/61/77/90/555617790.db2.gz SRDQRXRHAFINEL-BTSLSPDOSA-N 0 0 492.626 5.947 50 10 JKCARN COc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1OCc1ccccc1C ZINC000013785797 555618357 /nfs/dbraw/zinc/61/83/57/555618357.db2.gz OJDSMJSPSSSMJC-BOJMXSMESA-N 0 0 481.577 5.887 50 10 JKCARN Cc1cccc(C)c1OCCOc1ccc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc1 ZINC000013785518 555618496 /nfs/dbraw/zinc/61/84/96/555618496.db2.gz BAHRITVTIBNNDK-ZEAYLUBASA-N 0 0 495.604 6.066 50 10 JKCARN Cc1ccccc1OCCn1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c2ccccc21 ZINC000013785920 555618766 /nfs/dbraw/zinc/61/87/66/555618766.db2.gz AZOLUUUBSCUYPP-UZDYXXGDSA-N 0 0 497.502 5.210 50 10 JKCARN Cc1ccc(OCCOc2ccc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)cc2)cc1C ZINC000013786199 555618852 /nfs/dbraw/zinc/61/88/52/555618852.db2.gz VAEDYTPQBXYQOS-WPRPLIHDSA-N 0 0 495.604 6.066 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)ccc1O ZINC000013788257 555620158 /nfs/dbraw/zinc/62/01/58/555620158.db2.gz MHFCDVCZHDFXPX-PXNMLYILSA-N 0 0 459.898 5.869 50 10 JKCARN COc1cccc(OCCOc2ccc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)cc2)c1 ZINC000013799697 555620705 /nfs/dbraw/zinc/62/07/05/555620705.db2.gz BESXAPLDYZFSHD-AEVKUXSFSA-N 0 0 497.576 5.457 50 10 JKCARN Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(Cl)c3Cl)C2=O)cc1 ZINC000013799964 555620767 /nfs/dbraw/zinc/62/07/67/555620767.db2.gz XYFZDKIISFGWSB-ATVHPVEESA-N 0 0 465.427 5.922 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc(Br)cc1 ZINC000013800627 555621066 /nfs/dbraw/zinc/62/10/66/555621066.db2.gz AQEFVLYKHPOBAZ-ATVHPVEESA-N 0 0 495.851 5.723 50 10 JKCARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)N(Cc3ccccc3)C(C)(C)C)C2=O)cc1 ZINC000013800642 555621109 /nfs/dbraw/zinc/62/11/09/555621109.db2.gz NXJSAHMIWOFYPE-PGMHBOJBSA-N 0 0 452.645 5.414 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C=C(c2ccccc2)N1c1cccc(Cl)c1 ZINC000013800416 555621132 /nfs/dbraw/zinc/62/11/32/555621132.db2.gz VICURSNBBMXJDJ-HMMYKYKNSA-N 0 0 468.896 6.980 50 10 JKCARN COc1ccc(OCCOc2ccc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)cc2)cc1 ZINC000013800903 555621376 /nfs/dbraw/zinc/62/13/76/555621376.db2.gz JWAZAXJERXJCGI-SUJAKXCHSA-N 0 0 497.576 5.457 50 10 JKCARN O=C1/C(=C/c2cn(CCOc3ccc(F)cc3)c3ccccc23)c2ccccc2N1c1ccccc1 ZINC000020059457 555622552 /nfs/dbraw/zinc/62/25/52/555622552.db2.gz OXXKKZWELGILIU-VFCFBJKWSA-N 0 0 474.535 7.078 50 10 JKCARN CN1C(=O)/C(=C/c2cn(CC(=O)N3CCCCCC3)c3ccc(Br)cc23)c2ccccc21 ZINC000020059393 555622595 /nfs/dbraw/zinc/62/25/95/555622595.db2.gz VMFMXOLJUWMNIR-HYARGMPZSA-N 0 0 492.417 5.323 50 10 JKCARN CC(C)(C)c1ccc(OCCn2cc(/C=C3/C(=O)Nc4cc(Cl)ccc43)c3ccccc32)cc1 ZINC000020059495 555622619 /nfs/dbraw/zinc/62/26/19/555622619.db2.gz ZROHNNJICLJTIC-PCLIKHOPSA-N 0 0 471.000 7.164 50 10 JKCARN O=C1/C(=C/c2cn(CCOc3ccccc3)c3ccccc23)c2ccccc2N1c1ccccc1 ZINC000020059431 555622672 /nfs/dbraw/zinc/62/26/72/555622672.db2.gz RDALOJJPZZYZAT-SGWCAAJKSA-N 0 0 456.545 6.939 50 10 JKCARN C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)Nc3ccccc32)c2cc(Br)ccc21 ZINC000020059373 555622676 /nfs/dbraw/zinc/62/26/76/555622676.db2.gz DWPFPDBTXMQQRL-SVZNOHIVSA-N 0 0 478.390 5.298 50 10 JKCARN CC1=CN2C(=NC(=O)/C(=C\c3cn(CCCOc4cccc(C)c4C)c4ccccc34)C2=N)S1 ZINC000013806249 555623831 /nfs/dbraw/zinc/62/38/31/555623831.db2.gz XRHNSLVMRMWZDX-JHKOBTARSA-N 0 0 470.598 5.894 50 10 JKCARN CCCN(CCC)c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O ZINC000013807164 555623984 /nfs/dbraw/zinc/62/39/84/555623984.db2.gz CDRZBCGKFPIHJS-PGMHBOJBSA-N 0 0 492.670 5.031 50 10 JKCARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000013810020 555624797 /nfs/dbraw/zinc/62/47/97/555624797.db2.gz TZWDKTJYBDGTEQ-YVLHZVERSA-N 0 0 451.400 5.532 50 10 JKCARN O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC(=S)N1Cc1ccccc1 ZINC000013809877 555624821 /nfs/dbraw/zinc/62/48/21/555624821.db2.gz AXLVUZKVVVANLN-YBFXNURJSA-N 0 0 456.932 5.910 50 10 JKCARN CCc1ccc(OCCCn2cc(/C=C3/C(=N)N4C=C(C)SC4=NC3=O)c3ccccc32)cc1 ZINC000013810914 555626528 /nfs/dbraw/zinc/62/65/28/555626528.db2.gz IXHABDUUVZDUGI-FISJVANTSA-N 0 0 470.598 5.840 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c(C)n1-c1cc([N+](=O)[O-])ccc1C ZINC000013811203 555627496 /nfs/dbraw/zinc/62/74/96/555627496.db2.gz SFIHUBWANNPSNI-BIPOUQRHSA-N 0 0 483.553 5.615 50 10 JKCARN COc1cccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(Cl)ccc4O)=NN32)c1OC ZINC000020071194 555627571 /nfs/dbraw/zinc/62/75/71/555627571.db2.gz OMZYVZOAHONYRD-CLOONOSVSA-N 0 0 466.921 5.314 50 10 JKCARN COc1ccc(O)c(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)c(OC)c2)c1 ZINC000020071307 555627629 /nfs/dbraw/zinc/62/76/29/555627629.db2.gz GIASCEJOXPQNAW-CJFMBICVSA-N 0 0 466.921 5.314 50 10 JKCARN COc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(Cl)ccc4O)=NN32)cc1OC ZINC000020071177 555627644 /nfs/dbraw/zinc/62/76/44/555627644.db2.gz QCIZOYHKQGQNJU-DFBJGRDBSA-N 0 0 466.921 5.314 50 10 JKCARN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000020073524 555628240 /nfs/dbraw/zinc/62/82/40/555628240.db2.gz YMEFESPWCTXYTB-BUVRLJJBSA-N 0 0 495.004 5.476 50 10 JKCARN Oc1ccccc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2ccc(Br)cc2)N1 ZINC000013831073 555630335 /nfs/dbraw/zinc/63/03/35/555630335.db2.gz BJTJMIBKMCIMIU-XXBNENTESA-N 0 0 451.320 5.106 50 10 JKCARN COC(=O)CC1=NN(c2ccccc2)C(=O)C1=C(C)NCCC(c1ccccc1)c1ccccc1 ZINC000020103093 555635313 /nfs/dbraw/zinc/63/53/13/555635313.db2.gz MHGSFWDNHMWABP-HFTWOUSFSA-N 0 0 467.569 5.038 50 10 JKCARN N=C1/C(=C\c2ccc(OCc3ccccc3Cl)c(Br)c2)C(=O)N=C2SC=CN21 ZINC000013881181 555639625 /nfs/dbraw/zinc/63/96/25/555639625.db2.gz TVWYVTGMDLJQKT-OLKKAHHKSA-N 0 0 474.767 5.458 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)c(C)n1Cc1ccccc1 ZINC000013881267 555639991 /nfs/dbraw/zinc/63/99/91/555639991.db2.gz DHUUBOYADGVINF-HGMBWOCJSA-N 0 0 485.638 5.663 50 10 JKCARN Cc1cccc(C)c1OCCOc1ccc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)cc1 ZINC000013892982 555640968 /nfs/dbraw/zinc/64/09/68/555640968.db2.gz AXAGZACLPYIQKR-WJOFZGQRSA-N 0 0 496.592 5.429 50 10 JKCARN CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)ccc1O ZINC000013893292 555641201 /nfs/dbraw/zinc/64/12/01/555641201.db2.gz UANXLJATAGSYCD-STZFKDTASA-N 0 0 464.974 6.023 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3cn(CCOc4ccccc4[C@H](C)CC)c4ccccc34)C2=N)S1 ZINC000013893784 555641462 /nfs/dbraw/zinc/64/14/62/555641462.db2.gz BALBTGVDMXUTDN-KCKUBMDXSA-N 0 0 499.640 6.263 50 10 JKCARN Cc1c(/C=C2/C(=N)N3N=C(SCc4ccccc4)SC3=NC2=O)c(Cl)nn1-c1ccccc1 ZINC000013893822 555641541 /nfs/dbraw/zinc/64/15/41/555641541.db2.gz AGHOWFSMLSULLV-QDLOHUEYSA-N 0 0 493.017 5.344 50 10 JKCARN COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)cc1OC ZINC000013893544 555641563 /nfs/dbraw/zinc/64/15/63/555641563.db2.gz APHBWWBVVANIKR-STZFKDTASA-N 0 0 464.974 5.936 50 10 JKCARN Cc1c(/C=C2/C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)c2ccccc2n1Cc1ccccc1F ZINC000013894324 555641774 /nfs/dbraw/zinc/64/17/74/555641774.db2.gz HMNHIIBMPIHKJG-VNBAYUTASA-N 0 0 499.615 6.337 50 10 JKCARN O=C1/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)SC(=S)N1C1CCCCC1 ZINC000013894010 555641807 /nfs/dbraw/zinc/64/18/07/555641807.db2.gz ZMHRNLHLROMCQS-UCQKPKSFSA-N 0 0 477.611 6.132 50 10 JKCARN Cc1ccccc1OCCn1cccc1/C=C1\C(=N)N2C(c3ccccc3)=CSC2=NC1=O ZINC000013894313 555641876 /nfs/dbraw/zinc/64/18/76/555641876.db2.gz PJGYPXJIVIXBLQ-QFOSJIQNSA-N 0 0 454.555 5.180 50 10 JKCARN CCc1ccc(OCCCOc2ccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)cc2)cc1 ZINC000013894550 555642121 /nfs/dbraw/zinc/64/21/21/555642121.db2.gz DUHKIWCTVNKPTC-NCELDCMTSA-N 0 0 475.635 6.503 50 10 JKCARN COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)cc2)c1C ZINC000013895000 555642458 /nfs/dbraw/zinc/64/24/58/555642458.db2.gz SAAHPDYJAURWHB-XYGWBWBKSA-N 0 0 456.542 5.288 50 10 JKCARN N=C1/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N=C2SC(c3ccccc3Cl)=NN21 ZINC000013895238 555642586 /nfs/dbraw/zinc/64/25/86/555642586.db2.gz KFLNCYSLLSNUIF-ZEOXQOHMSA-N 0 0 472.957 5.586 50 10 JKCARN Cc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)cc1 ZINC000013895883 555643025 /nfs/dbraw/zinc/64/30/25/555643025.db2.gz XTKKHEJHJTWPHD-OIYMOPNQSA-N 0 0 462.575 5.118 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)ccc1OCc1ccc(F)cc1 ZINC000013896974 555644323 /nfs/dbraw/zinc/64/43/23/555644323.db2.gz QQRDDDVQBFCEHM-DDSBZIKFSA-N 0 0 492.576 5.613 50 10 JKCARN CCOc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000013897662 555644548 /nfs/dbraw/zinc/64/45/48/555644548.db2.gz WCJIXYDEBFQVQU-JTMDUIFQSA-N 0 0 492.062 6.199 50 10 JKCARN CN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCOc2ccc(C(C)(C)C)cc2)SC1=S ZINC000013898478 555645155 /nfs/dbraw/zinc/64/51/55/555645155.db2.gz JSYQZRUYXIPCPP-ZHZULCJRSA-N 0 0 472.588 5.181 50 10 JKCARN COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)cc(OC)c1OC ZINC000013898863 555645440 /nfs/dbraw/zinc/64/54/40/555645440.db2.gz FOMQHARGWKIWQE-BKUYFWCQSA-N 0 0 495.000 5.944 50 10 JKCARN Cc1ccccc1COc1ccc([N+](=O)[O-])cc1/C=C1\SC(=S)N(Cc2ccccc2)C1=O ZINC000013899098 555645466 /nfs/dbraw/zinc/64/54/66/555645466.db2.gz HVOHTQMKGGRJOR-UCQKPKSFSA-N 0 0 476.579 5.884 50 10 JKCARN Cc1cc(OCCOc2ccc(Br)cc2C=C2SC(=S)NC2=O)ccc1Cl ZINC000013899020 555645484 /nfs/dbraw/zinc/64/54/84/555645484.db2.gz DTFROMNDFLZFOG-YVLHZVERSA-N 0 0 484.824 5.358 50 10 JKCARN CCOc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCCCOc1ccc(C)cc1 ZINC000013899310 555645720 /nfs/dbraw/zinc/64/57/20/555645720.db2.gz RHZKBVWQSMZQJO-CPNJWEJPSA-N 0 0 464.008 5.384 50 10 JKCARN CC[C@@H](C)c1ccc(OCCOc2ccc(Br)cc2C=C2SC(=S)NC2=O)cc1 ZINC000013940033 555649933 /nfs/dbraw/zinc/64/99/33/555649933.db2.gz XTIHNLAVUFYXSG-KELUXRKGSA-N 0 0 492.460 5.909 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4cc(C)ccc4C)cc3)C2=N)S1 ZINC000013940190 555650191 /nfs/dbraw/zinc/65/01/91/555650191.db2.gz GMGRLVXSYLQEHU-FWMAWXJYSA-N 0 0 476.602 5.571 50 10 JKCARN O=C1/C(=C/c2cc(Br)ccc2OCc2ccccc2)SC(=S)N1Cc1ccccc1 ZINC000013940141 555650206 /nfs/dbraw/zinc/65/02/06/555650206.db2.gz JUAWOCRVHMRQPJ-HMAPJEAMSA-N 0 0 496.451 6.430 50 10 JKCARN O=c1cc(-c2ccccc2)oc2c(C[NH+]3CCCCCC3)c([O-])c(C[NH+]3CCCCCC3)c([O-])c12 ZINC000020113123 555650455 /nfs/dbraw/zinc/65/04/55/555650455.db2.gz JOFIONYCWNNVSV-UHFFFAOYSA-N 0 0 476.617 5.623 50 10 biogenic JKCARN Cc1cccc(COc2ccc(/C=C3\C(=N)N4C=CSC4=NC3=O)cc2Br)c1 ZINC000013940255 555650479 /nfs/dbraw/zinc/65/04/79/555650479.db2.gz BSGJVUYWZNKOSV-ONVPTEKUSA-N 0 0 454.349 5.113 50 10 JKCARN Cc1ccc(C2=NN3C(=NC(=O)/C(=C\c4ccc(-c5cc(Cl)cc(Cl)c5)o4)C3=N)S2)cc1 ZINC000013940312 555650527 /nfs/dbraw/zinc/65/05/27/555650527.db2.gz ZUURJKRRWQFYPE-OVWOPLSRSA-N 0 0 481.364 6.229 50 10 JKCARN CC(C)(C)c1ccc(OCCn2cc(/C=C3/C(=O)NN(c4ccccc4)C3=O)c3ccccc32)cc1 ZINC000013940416 555650918 /nfs/dbraw/zinc/65/09/18/555650918.db2.gz LPAYPNXXWHFMKA-XHPQRKPJSA-N 0 0 479.580 5.479 50 10 JKCARN Cc1c(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c2ccccc2n1Cc1ccc(F)cc1 ZINC000013940821 555651880 /nfs/dbraw/zinc/65/18/80/555651880.db2.gz QKBDBEAAFUBHII-ZTULNLNQSA-N 0 0 485.466 5.319 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)cc(Br)c1OCc1cccc(C)c1 ZINC000013941808 555652706 /nfs/dbraw/zinc/65/27/06/555652706.db2.gz CXUQYDAGZJOHDZ-XDHOZWIPSA-N 0 0 492.460 5.956 50 10 JKCARN O=C1/C(=C/c2cccc(OCCCOc3ccccc3Cl)c2)SC(=S)N1c1ccccc1 ZINC000013942000 555652906 /nfs/dbraw/zinc/65/29/06/555652906.db2.gz ZQSCTGLJEBMCFU-QJOMJCCJSA-N 0 0 482.026 6.594 50 10 JKCARN CC1=CSC2=NC(=O)/C(=C\c3ccc(OCc4ccc(F)cc4)c(Br)c3)C(=N)N12 ZINC000013941972 555652951 /nfs/dbraw/zinc/65/29/51/555652951.db2.gz NYVGYFFRWTUWOK-WHJFZTRWSA-N 0 0 472.339 5.334 50 10 JKCARN O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(C(F)(F)F)=NN1c1ccc(Cl)cc1 ZINC000013942206 555653023 /nfs/dbraw/zinc/65/30/23/555653023.db2.gz LUAFGPNLOUBTGR-BOPFTXTBSA-N 0 0 461.783 5.857 50 10 JKCARN Cc1ccc(OCCCOc2ccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)cc2)cc1C ZINC000013942030 555653029 /nfs/dbraw/zinc/65/30/29/555653029.db2.gz JOJUANKBWISXII-XIEYBQDHSA-N 0 0 475.635 6.557 50 10 JKCARN COc1cc(Br)cc(C=C2SC(Nc3cccc(Br)c3)=NC2=O)c1O ZINC000013942749 555654118 /nfs/dbraw/zinc/65/41/18/555654118.db2.gz SVJQZCFOOWEEEG-NSIKDUERSA-N 0 0 484.169 5.008 50 10 JKCARN Cc1ccccc1OCCOc1ccc(Br)cc1/C=C1/SC(=S)N(C)C1=O ZINC000013942990 555654382 /nfs/dbraw/zinc/65/43/82/555654382.db2.gz XRRFGTSCFNXAIC-LDADJPATSA-N 0 0 464.406 5.046 50 10 JKCARN O=C1/C(=C/c2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1Cc1ccccc1 ZINC000013943329 555654703 /nfs/dbraw/zinc/65/47/03/555654703.db2.gz RFWOEAPWOQHHLX-HMAPJEAMSA-N 0 0 452.000 6.320 50 10 JKCARN Cc1c(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c2ccccc2n1Cc1ccccc1F ZINC000013943801 555654985 /nfs/dbraw/zinc/65/49/85/555654985.db2.gz YSADWUNLRWQJKL-PTHWDJNLSA-N 0 0 485.466 5.319 50 10 JKCARN CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCCOc2cccc(C)c2C)SC1=S ZINC000013943891 555655328 /nfs/dbraw/zinc/65/53/28/555655328.db2.gz MHOOAASLFLRFIG-STZFKDTASA-N 0 0 462.036 6.026 50 10 JKCARN CCOC(=O)c1c(C)c(C)sc1NC(=O)CCCN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000010232785 555657406 /nfs/dbraw/zinc/65/74/06/555657406.db2.gz GVWABGDVUABKIH-RVDMUPIBSA-N 0 0 494.685 5.223 50 10 JKCARN COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1cc(C)n(-c2cccc(C)c2)c1C ZINC000014009566 555669388 /nfs/dbraw/zinc/66/93/88/555669388.db2.gz RYFWKFIHYVLNRA-QQXSKIMKSA-N 0 0 470.569 5.284 50 10 JKCARN COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2cccc(C)c2)c1C ZINC000014009547 555669456 /nfs/dbraw/zinc/66/94/56/555669456.db2.gz ONSSMGGTGVMBMQ-ITYLOYPMSA-N 0 0 454.570 5.318 50 10 JKCARN COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000014009564 555669473 /nfs/dbraw/zinc/66/94/73/555669473.db2.gz CXAUQEVIUHMFIF-MYYYXRDXSA-N 0 0 474.532 5.115 50 10 JKCARN COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C)c1C ZINC000014009604 555669502 /nfs/dbraw/zinc/66/95/02/555669502.db2.gz KPEVBIRSLYPJDE-HAHDFKILSA-N 0 0 486.568 5.297 50 10 JKCARN CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)cc2)c1C ZINC000014010066 555669751 /nfs/dbraw/zinc/66/97/51/555669751.db2.gz YDTAPRVTDGBHHR-ONUIUJJFSA-N 0 0 454.570 5.978 50 10 JKCARN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cc(C)n(-c2cccc(Br)c2)c1C ZINC000014010604 555670044 /nfs/dbraw/zinc/67/00/44/555670044.db2.gz ZLYOFVZZRVKLFH-UUYOSTAYSA-N 0 0 495.373 5.322 50 10 JKCARN N=C1/C(=C\c2cccn2-c2ccc(Br)cc2)C(=O)N=C2SC(c3ccc(F)cc3)=NN21 ZINC000020210788 555703344 /nfs/dbraw/zinc/70/33/44/555703344.db2.gz ZNZULZSHUPVVPC-IVLGQENNSA-N 0 0 494.349 5.046 50 10 JKCARN CN1C(=O)/C(=C/c2ccc(OCc3cccc4ccccc43)c(Br)c2)SC1=S ZINC000020220039 555716756 /nfs/dbraw/zinc/71/67/56/555716756.db2.gz RMBBOGQNNYRHFO-NDENLUEZSA-N 0 0 470.413 6.012 50 10 JKCARN Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccccc2)N3)cc1Cl ZINC000014165937 555718288 /nfs/dbraw/zinc/71/82/88/555718288.db2.gz IZFIAWXOALSODO-CZSZKKDXSA-N 0 0 450.991 6.276 50 10 JKCARN COc1ccccc1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N2 ZINC000014165951 555718401 /nfs/dbraw/zinc/71/84/01/555718401.db2.gz ZVWNMHXVFZPFQG-FUMQJTLXSA-N 0 0 466.990 5.976 50 10 JKCARN Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2 ZINC000014165967 555718612 /nfs/dbraw/zinc/71/86/12/555718612.db2.gz BENOFBBFLVYEIC-CZSZKKDXSA-N 0 0 450.991 6.276 50 10 JKCARN Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccccc2Cl)N3)cc1C ZINC000014166087 555718980 /nfs/dbraw/zinc/71/89/80/555718980.db2.gz VOHCWHFJZNWWKM-YZIHRLCOSA-N 0 0 465.018 6.584 50 10 JKCARN COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3[C@@H]3C=CC[C@@H]32)c1OC ZINC000014166046 555719014 /nfs/dbraw/zinc/71/90/14/555719014.db2.gz IVNOVTIKTLIVNY-YZIHRLCOSA-N 0 0 476.598 5.640 50 10 JKCARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc(Cl)c1OCCOc1ccc(C)cc1C ZINC000020236250 555729446 /nfs/dbraw/zinc/72/94/46/555729446.db2.gz OTNNPHJCAMGIGU-RVBLYIOZSA-N 0 0 495.963 5.264 50 10 JKCARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc(Cl)c1OCCOc1cc(C)ccc1C ZINC000020236216 555729490 /nfs/dbraw/zinc/72/94/90/555729490.db2.gz DUMHYGPOGDIIBM-RVBLYIOZSA-N 0 0 495.963 5.264 50 10 JKCARN Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)o1 ZINC000020238625 555732455 /nfs/dbraw/zinc/73/24/55/555732455.db2.gz CFCBFSOFZBOLEQ-ODLFYWEKSA-N 0 0 490.484 6.588 50 10 JKCARN Cc1ccccc1C1=NN2C(=NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=N)S1 ZINC000020238764 555732477 /nfs/dbraw/zinc/73/24/77/555732477.db2.gz FYEKRFPCNSYNTE-KHCNQNERSA-N 0 0 471.498 5.139 50 10 JKCARN CCCCCC1=NN2C(=NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=N)S1 ZINC000020238719 555732500 /nfs/dbraw/zinc/73/25/00/555732500.db2.gz ZEPVGKQEICUTFH-MJEQIIAOSA-N 0 0 451.508 5.363 50 10 JKCARN Cc1ccccc1C1=NN2C(=NC(=O)/C(=C/c3ccc(Sc4cccc5ccccc54)o3)C2=N)S1 ZINC000020238761 555732505 /nfs/dbraw/zinc/73/25/05/555732505.db2.gz SCNRDRJNGXEVOO-VTPTUSAFSA-N 0 0 494.601 6.560 50 10 JKCARN CC[C@@H](C1=NN2C(=NC(=O)/C(=C/c3ccc(SC4CCCCC4)o3)C2=N)S1)c1ccccc1 ZINC000020238891 555732735 /nfs/dbraw/zinc/73/27/35/555732735.db2.gz XYDMPDGEGKTRIG-POIJZDNOSA-N 0 0 478.643 6.517 50 10 JKCARN COc1ccc(-c2ccc(/C=C3/C(=N)N4C(c5ccc(F)cc5)=CSC4=NC3=O)o2)c([N+](=O)[O-])c1 ZINC000020239099 555733113 /nfs/dbraw/zinc/73/31/13/555733113.db2.gz AQVZKBLLHQDGSC-JWRAQDAWSA-N 0 0 490.472 5.307 50 10 JKCARN 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O=C(CCCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1nc2ccccc2s1 ZINC000012377607 555966502 /nfs/dbraw/zinc/96/65/02/555966502.db2.gz VBEOJDDRVGMNHI-SFQUDFHCSA-N 0 0 474.032 5.570 50 10 JKCARN CC(C)(C)c1ccc(N(/C=C/c2ccccc2)c2ccc3c(c2O)C(=O)c2ccccc2C3=O)cc1 ZINC000012381704 555970122 /nfs/dbraw/zinc/97/01/22/555970122.db2.gz PRADYHBINFRKCV-FMQUCBEESA-N 0 0 473.572 7.274 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)cc(Cl)c1OCc1ccccc1 ZINC000012382177 555971110 /nfs/dbraw/zinc/97/11/10/555971110.db2.gz AWCFGYSTRIDQIU-BWBREFNUSA-N 0 0 482.993 5.593 50 10 JKCARN COCCN1C(=O)/C(=C/c2ccc(OC(=O)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)cc2)SC1=S ZINC000012384091 555972589 /nfs/dbraw/zinc/97/25/89/555972589.db2.gz UAYHGPVQAURMGO-SILSCELHSA-N 0 0 486.442 5.031 50 10 JKCARN CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(OC)cc2)cc1 ZINC000012411763 555976835 /nfs/dbraw/zinc/97/68/35/555976835.db2.gz SZGUWLDVMTURRF-PHHYAJJQSA-N 0 0 462.634 5.450 50 10 biogenic,in-vitro JKCARN 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CN(C)c1ccc([C@H](CNC(=O)c2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914335 556178363 /nfs/dbraw/zinc/17/83/63/556178363.db2.gz VCEWZWGWHQAFCL-SANMLTNESA-N 0 0 496.577 5.065 50 10 JKCARN CC(=O)Nc1ccc(-n2c(CCC(=O)NCc3cccc(C)c3C)ccc2-c2ccc(F)cc2)cc1 ZINC000025146408 556185069 /nfs/dbraw/zinc/18/50/69/556185069.db2.gz HWUYYCYGDWMLHT-UHFFFAOYSA-N 0 0 483.587 6.108 50 10 JKCARN O=C(OCCOc1cccc(Br)c1)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000025387677 556211219 /nfs/dbraw/zinc/21/12/19/556211219.db2.gz IVENFMCLQZFHKS-UHFFFAOYSA-N 0 0 485.717 5.114 50 10 JKCARN COc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccccc3-c3nc4ccccc4s3)c2C)cc1 ZINC000025390483 556212127 /nfs/dbraw/zinc/21/21/27/556212127.db2.gz QHJZGFQMLXGTLR-UHFFFAOYSA-N 0 0 496.588 6.419 50 10 JKCARN Cc1cccc(OCCCOc2ccc(/C=C3\C(=N)N4C(c5ccccc5)=CSC4=NC3=O)cc2)c1 ZINC000017112303 556217680 /nfs/dbraw/zinc/21/76/80/556217680.db2.gz NBZLNCVZZGAXMP-FMSSAWJPSA-N 0 0 495.604 6.147 50 10 JKCARN CCCCCN1C(=O)/C(=C\c2cc(-c3cc(C(C)C)ccc3C)nn2-c2ccccc2)SC1=S ZINC000025503936 556218384 /nfs/dbraw/zinc/21/83/84/556218384.db2.gz PXCJKTXXXNIKEO-NLRVBDNBSA-N 0 0 489.710 7.363 50 10 JKCARN Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cc(Cl)ccc2O)cc1 ZINC000025558621 556220671 /nfs/dbraw/zinc/22/06/71/556220671.db2.gz AOXNHDAMKHFIOZ-NFBKMPQASA-N 0 0 459.760 6.903 50 10 JKCARN Cc1ccccc1/N=N/c1ccc(N[C@@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)c(C)c1 ZINC000025560747 556221448 /nfs/dbraw/zinc/22/14/48/556221448.db2.gz IDXPWXHTRHPSMT-IJOGZLALSA-N 0 0 481.836 7.319 50 10 JKCARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(Br)ccc2O)cc1 ZINC000025577655 556223749 /nfs/dbraw/zinc/22/37/49/556223749.db2.gz UIYHQXLOTCBVOF-NFBKMPQASA-N 0 0 485.765 6.059 50 10 JKCARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000025578083 556224053 /nfs/dbraw/zinc/22/40/53/556224053.db2.gz FNQRCMMDHDKNSY-UKILVPOCSA-N 0 0 478.390 5.766 50 10 JKCARN CC(C)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S ZINC000025581386 556225506 /nfs/dbraw/zinc/22/55/06/556225506.db2.gz YUMYMWZPQVUMGK-UDWIEESQSA-N 0 0 498.471 6.159 50 10 JKCARN CN(C)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1 ZINC000025901741 556238263 /nfs/dbraw/zinc/23/82/63/556238263.db2.gz CBBPAFBHSFFNGC-VWNXMTODSA-N 0 0 466.354 5.897 50 10 JKCARN Cc1cc(C(=O)COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)c(C)n1-c1ccc(F)cc1 ZINC000013040468 556243663 /nfs/dbraw/zinc/24/36/63/556243663.db2.gz UEGVRWBZWYLHHF-UHFFFAOYSA-N 0 0 483.902 5.560 50 10 JKCARN COc1cc(C=C2SC(Nc3ccccc3C)=NC2=O)ccc1OC(=O)c1ccccc1F ZINC000013041291 556246273 /nfs/dbraw/zinc/24/62/73/556246273.db2.gz GXVMVOYUEHPYTI-HMAPJEAMSA-N 0 0 462.502 5.444 50 10 JKCARN Oc1ccc(Br)cc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3)=NN21 ZINC000017265216 556248483 /nfs/dbraw/zinc/24/84/83/556248483.db2.gz MENHLZFUQHUXJM-KNQAVFIVSA-N 0 0 455.739 6.050 50 10 JKCARN COc1cccc2c1O[C@@]1(C=C2/C=C2\N(C)c3ccccc3C2(C)C)N(C)c2ccccc2C1(C)C ZINC000017299455 556253014 /nfs/dbraw/zinc/25/30/14/556253014.db2.gz QBZJOIWFIOPYOS-VVGPUZASSA-N 0 0 478.636 6.906 50 10 JKCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(N3C[C@H](C)C[C@H](C)C3)nc12 ZINC000026531651 556255733 /nfs/dbraw/zinc/25/57/33/556255733.db2.gz IRMWWONYJGHRQL-GILLUHJASA-N 0 0 496.702 5.019 50 10 JKCARN COc1ccc(-c2ccc(/C=C3\C(=N)N4N=C(COc5ccccc5)SC4=NC3=O)o2)cc1Cl ZINC000026676009 556258712 /nfs/dbraw/zinc/25/87/12/556258712.db2.gz NZNAWOZUELGLNT-FDLDKBQRSA-N 0 0 492.944 5.307 50 10 JKCARN Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCC3)=NC2=O)ccc1OC(C)C ZINC000026687547 556259406 /nfs/dbraw/zinc/25/94/06/556259406.db2.gz ZPNHPVGGUNGUQU-UQQQWYQISA-N 0 0 486.641 6.091 50 10 JKCARN O=C(NN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S)c1cccc(Cl)c1 ZINC000026840972 556264044 /nfs/dbraw/zinc/26/40/44/556264044.db2.gz HJOOPFYNKQDHHW-WOJGMQOQSA-N 0 0 485.930 5.054 50 10 JKCARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)cc1F ZINC000026842533 556264838 /nfs/dbraw/zinc/26/48/38/556264838.db2.gz PAILBQJVBVSHAR-WWNXGUCMSA-N 0 0 476.577 5.066 50 10 JKCARN CCOc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)SC2=S)cc1 ZINC000026962724 556266548 /nfs/dbraw/zinc/26/65/48/556266548.db2.gz WUTHFLLPXFZHIO-DEDYPNTBSA-N 0 0 452.513 5.659 50 10 JKCARN CCN1C(=O)/C(=C/c2ccc(OC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)SC1=S ZINC000026963380 556266911 /nfs/dbraw/zinc/26/69/11/556266911.db2.gz NBTNJWXYSCYTTI-SXGWCWSVSA-N 0 0 494.446 6.648 50 10 JKCARN CCN1C(=O)/C(=C/c2ccc(OC(=O)c3sc4cc(C)ccc4c3Cl)cc2)SC1=S ZINC000026965832 556267481 /nfs/dbraw/zinc/26/74/81/556267481.db2.gz NMKUGSDWKNAGMF-BOPFTXTBSA-N 0 0 474.028 6.303 50 10 JKCARN CCN1C(=O)/C(=C/c2ccc(OC(=O)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)c(OC)c2)SC1=S ZINC000026967605 556267893 /nfs/dbraw/zinc/26/78/93/556267893.db2.gz LUUMIZUKMPKEBE-NGMLOMSUSA-N 0 0 486.442 5.413 50 10 JKCARN CC(=O)N[C@H](NC(=S)Nc1ccc(/N=N/c2ccccc2C)cc1C)C(Cl)(Cl)Cl ZINC000017836151 556268081 /nfs/dbraw/zinc/26/80/81/556268081.db2.gz 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N=C1/C(=C/c2ccc(-c3cccc(Br)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000031849031 556408851 /nfs/dbraw/zinc/40/88/51/556408851.db2.gz WVGREDAVWZZRLN-JLFKZYKSSA-N 0 0 476.355 6.013 50 10 JKCARN COc1cccc(OCCOc2ccc(Cl)cc2/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)c1 ZINC000032109555 556419532 /nfs/dbraw/zinc/41/95/32/556419532.db2.gz YLDQXKJPYBQPBC-JEFAYZQISA-N 0 0 498.992 5.082 50 10 JKCARN Cc1ccc(C2=NN3C(=NC(=O)/C(=C/c4cccc(OCc5ccccc5F)c4)C3=N)S2)cc1 ZINC000032109551 556419597 /nfs/dbraw/zinc/41/95/97/556419597.db2.gz LJPQQPSLGJZYOX-QKRKUQNHSA-N 0 0 470.529 5.381 50 10 JKCARN CCOc1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4cccc5ccccc54)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000032180823 556433131 /nfs/dbraw/zinc/43/31/31/556433131.db2.gz SSUTWCJPVAAKNR-MWSYKCOMSA-N 0 0 496.632 6.866 50 10 JKCARN COc1ccc(CCN2C(=O)/C(=C\c3ccc(-c4cccc(F)c4)o3)SC2=S)cc1OC ZINC000032593979 556448474 /nfs/dbraw/zinc/44/84/74/556448474.db2.gz QMFJELHGXJTBMC-HYARGMPZSA-N 0 0 469.559 5.547 50 10 JKCARN 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COc1cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000034744179 569655524 /nfs/dbraw/zinc/65/55/24/569655524.db2.gz DLNPBABQIUJYBB-HAHDFKILSA-N 0 0 496.654 5.555 50 10 JKCARN CC[C@@H](C)c1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(c5ccccc5)SC4=NC3=O)c2C)cc1 ZINC000034760820 569657702 /nfs/dbraw/zinc/65/77/02/569657702.db2.gz XWWWTUUQYVKAJE-YGLSYQFESA-N 0 0 481.625 6.275 50 10 JKCARN O=c1c2ccccc2nc(/C=C\c2cn(Cc3ccccc3)c3ccccc23)n1Cc1ccccc1 ZINC000034799184 569661088 /nfs/dbraw/zinc/66/10/88/569661088.db2.gz ZAKWMGXLAFIVTF-VXPUYCOJSA-N 0 0 467.572 6.618 50 10 JKCARN CC(C)(C)C1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000034856617 569667368 /nfs/dbraw/zinc/66/73/68/569667368.db2.gz WDZLPGMFOFJOGH-ULJHMMPZSA-N 0 0 455.514 6.006 50 10 JKCARN O=C1/C(=C/c2ccc(Oc3nc(Cl)ncc3F)cc2)SC(=S)N1c1cccc2ccccc21 ZINC000034878441 569668713 /nfs/dbraw/zinc/66/87/13/569668713.db2.gz KZOWHNPLEHTRKQ-NDENLUEZSA-N 0 0 493.972 6.620 50 10 JKCARN COc1ccc(OC)c(-n2c(C)cc(/C=C3/C(=N)N4N=C(C5CCCCC5)SC4=NC3=O)c2C)c1 ZINC000035126201 569675348 /nfs/dbraw/zinc/67/53/48/569675348.db2.gz YUXIBZFAKNLUOF-KZVRHOHFSA-N 0 0 491.617 5.311 50 10 JKCARN COc1ccc(C2=N[C@H](c3ccc(Cl)cc3Cl)N[C@H](c3cccc(OC)c3O)C2)cc1 ZINC000035351912 569681757 /nfs/dbraw/zinc/68/17/57/569681757.db2.gz CCKWOVPSNGJAMT-URXFXBBRSA-N 0 0 457.357 5.939 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C/c3ccc(OCCOc4cc(C)ccc4C(C)C)cc3)C2=N)S1 ZINC000035374765 569684435 /nfs/dbraw/zinc/68/44/35/569684435.db2.gz TXPUQXHPXFQCRU-WOIBEVDJSA-N 0 0 490.629 5.995 50 10 JKCARN O=C1C[C@@H](c2ccccc2)Cc2c1cc(-c1ccc(Br)cc1)n2-c1ccc(F)c(F)c1 ZINC000035623020 569705576 /nfs/dbraw/zinc/70/55/76/569705576.db2.gz JQIBURAOXQNVKD-SFHVURJKSA-N 0 0 478.336 7.098 50 10 JKCARN CC(C)(C)C1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000035622971 569705616 /nfs/dbraw/zinc/70/56/16/569705616.db2.gz SUKCTNQGVXUPJP-MOSHPQCFSA-N 0 0 499.920 7.378 50 10 JKCARN O=c1[nH]n(C2CCCCCCC2)c2nc3c4ccc(O)cc4oc3c(-c3ccc(O)c(O)c3)c12 ZINC000079190198 569707190 /nfs/dbraw/zinc/70/71/90/569707190.db2.gz TWNOMKYWBKMXGS-UHFFFAOYSA-N 0 0 459.502 5.693 50 10 biogenic JKCARN COc1cc(-c2c3oc4c(ccc(O)c4C)c3nc3c2c(=O)[nH]n3C2CCCCCC2)cc(O)c1O ZINC000079492013 569707646 /nfs/dbraw/zinc/70/76/46/569707646.db2.gz PQBLHWQLDROTLO-UHFFFAOYSA-N 0 0 489.528 6.032 50 10 JKCARN CCN(CC)c1ccc(CNC(=O)c2ccc(Nc3ccnc(-c4ccccc4)n3)cc2)cc1 ZINC000085649920 569712395 /nfs/dbraw/zinc/71/23/95/569712395.db2.gz WLWJKLRMIPZXCL-UHFFFAOYSA-N 0 0 451.574 5.663 50 10 JKCARN Cc1cc(Nc2nc(C(=O)NCc3ccc(N(C)C)cc3)cc3occc32)ccc1Br ZINC000085651298 569713111 /nfs/dbraw/zinc/71/31/11/569713111.db2.gz NVOVBISCEMWZCS-UHFFFAOYSA-N 0 0 479.378 5.638 50 10 JKCARN CCOC(=O)[C@@H]1[C@H](c2ccccc2OCC)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000035848476 569716181 /nfs/dbraw/zinc/71/61/81/569716181.db2.gz SUMXYCURLOGNBG-PVHODMMVSA-N 0 0 493.559 5.082 50 10 JKCARN CC(C)(C)C(=O)[C@@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(F)ccc3N21 ZINC000035851500 569716430 /nfs/dbraw/zinc/71/64/30/569716430.db2.gz DVWSSKABWQUDNR-DSITVLBTSA-N 0 0 480.539 5.269 50 10 JKCARN C[NH+](C)CCCNc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])c3ccccc23)c2ccccc12 ZINC000096026620 569732021 /nfs/dbraw/zinc/73/20/21/569732021.db2.gz RPAYTMYIKSPBDL-BYYHNAKLSA-N 0 0 462.575 6.019 50 10 JKCARN CC(C)[NH+](CCNc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c2ccccc12)C(C)C ZINC000096026653 569732028 /nfs/dbraw/zinc/73/20/28/569732028.db2.gz PZFRMFGMUYSXDM-CYYJNZCTSA-N 0 0 454.596 6.033 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3c(C)n(CCOc4ccc(C)c(C)c4)c4ccccc34)C2=N)S1 ZINC000096563499 569741216 /nfs/dbraw/zinc/74/12/16/569741216.db2.gz TZTOVAGWLGLLAQ-AQQGHWPGSA-N 0 0 499.640 6.065 50 10 JKCARN Cc1ccc(NC=C(C=C2C(=O)OC(C)(C)OC2=O)[C@@H](Nc2ccc(C)cc2)c2ccco2)cc1 ZINC000096564851 569741303 /nfs/dbraw/zinc/74/13/03/569741303.db2.gz NFVMTBPYFFTTFW-CRMANMIKSA-N 0 0 472.541 5.808 50 10 JKCARN O=C1/C(=C/c2cccs2)C(=O)N(c2ccc(Br)cc2)C(=S)N1c1ccccc1 ZINC000096580101 569741712 /nfs/dbraw/zinc/74/17/12/569741712.db2.gz IDAFLVPFHLRRBT-AQTBWJFISA-N 0 0 469.385 5.259 50 10 JKCARN Cc1ccc(Sc2ccc([N+](=O)[O-])c(/C=C3/SC(=S)N(c4ccccc4Cl)C3=O)c2)cc1 ZINC000096592400 569742069 /nfs/dbraw/zinc/74/20/69/569742069.db2.gz JBDQSBAIPPLLCN-FYJGNVAPSA-N 0 0 499.038 7.114 50 10 JKCARN CN(C)c1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)S2(=O)=O)cc1 ZINC000096593817 569742233 /nfs/dbraw/zinc/74/22/33/569742233.db2.gz WUKBYBKESHGEBE-FCKOQQNDSA-N 0 0 487.408 5.561 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C\c3c[nH]c4ccccc34)C(=O)N(c3ccccc3)C2=S)cc1C ZINC000096602216 569742483 /nfs/dbraw/zinc/74/24/83/569742483.db2.gz JYAXBBAWEGTXLJ-HAHDFKILSA-N 0 0 451.551 5.533 50 10 JKCARN COC(=O)c1ccc([C@@H]2N=C(c3cccc(Br)c3)C[C@@H](c3cc(Cl)ccc3O)N2)cc1 ZINC000096819806 569743271 /nfs/dbraw/zinc/74/32/71/569743271.db2.gz PZEISYVOLJBCON-JTHBVZDNSA-N 0 0 499.792 5.817 50 10 JKCARN CCc1ccc(C2=N[C@H](c3ccc(C(F)(F)F)cc3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000096819802 569743295 /nfs/dbraw/zinc/74/32/95/569743295.db2.gz KYRBHPUUBDVZKR-VWNXMTODSA-N 0 0 458.911 6.849 50 10 JKCARN COc1cc(C=C2SC(Nc3ccc(C)cc3C)=NC2=O)ccc1OCC(=O)c1ccccc1 ZINC000097990642 569748663 /nfs/dbraw/zinc/74/86/63/569748663.db2.gz SRSVMGMHCBIUJX-MFKUBSTISA-N 0 0 472.566 5.656 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCc1ccccc1Cl ZINC000097999115 569749238 /nfs/dbraw/zinc/74/92/38/569749238.db2.gz UTWUYAJFEPGKKH-RHLNUJDMSA-N 0 0 476.019 5.308 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OCc1ccc(Br)cc1 ZINC000098086446 569750368 /nfs/dbraw/zinc/75/03/68/569750368.db2.gz OFODZGQFVJUCBG-CXUHLZMHSA-N 0 0 484.824 5.521 50 10 JKCARN CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000100147833 569753850 /nfs/dbraw/zinc/75/38/50/569753850.db2.gz MWJBJPKNMMQDKY-YBFXNURJSA-N 0 0 458.524 6.812 50 10 JKCARN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000100148838 569754059 /nfs/dbraw/zinc/75/40/59/569754059.db2.gz CVMHTPLQLAAOPQ-PCLIKHOPSA-N 0 0 489.019 5.757 50 10 JKCARN CCOC(=O)c1c(/N=N/c2ccccc2)c(-c2ccccc2)n2c1-c1cc(OC)c(OC)cc1CC2 ZINC000100228129 569755783 /nfs/dbraw/zinc/75/57/83/569755783.db2.gz XHCRITZJIAXACK-NVQSTNCTSA-N 0 0 481.552 6.988 50 10 JKCARN COc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)cc(Cl)c1OCc1ccccc1 ZINC000100319837 569757402 /nfs/dbraw/zinc/75/74/02/569757402.db2.gz MANAQMYGCSNRND-CIAFOILYSA-N 0 0 467.352 6.387 50 10 JKCARN O=c1c(C=Nc2ccccc2-c2ccccc2)c(C(F)(F)F)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000100478105 569761885 /nfs/dbraw/zinc/76/18/85/569761885.db2.gz RXBKHWIRXOPDBN-XMHGGMMESA-N 0 0 452.392 5.523 50 10 JKCARN COc1ccc(/C=C/C(=C2/C(=O)N(c3ccccc3)N=C2C)c2ccc(Br)cc2)cc1 ZINC000100544256 569764163 /nfs/dbraw/zinc/76/41/63/569764163.db2.gz LKWYYEGXTIKBQC-DHIBLYDSSA-N 0 0 473.370 6.347 50 10 JKCARN CCOc1ccc2ncc(C(=O)c3ccc(OC)cc3)c(N3CCN(c4ccc(OC)cc4)CC3)c2c1 ZINC000036370354 569773416 /nfs/dbraw/zinc/77/34/16/569773416.db2.gz APFXNMQMMXGKHL-UHFFFAOYSA-N 0 0 497.595 5.208 50 10 JKCARN Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1C=Nc1nnc(-c2ccc(Cl)cc2Cl)s1 ZINC000101114417 569783490 /nfs/dbraw/zinc/78/34/90/569783490.db2.gz PYOPHHUIBPRCPM-LDADJPATSA-N 0 0 480.380 6.384 50 10 JKCARN COC(=O)c1cc(NC=C2C(=O)N(c3ccc(Br)c(C)c3C)N=C2C)ccc1Cl ZINC000101123292 569783663 /nfs/dbraw/zinc/78/36/63/569783663.db2.gz IDXNTSZOJSSYKB-MHWRWJLKSA-N 0 0 476.758 5.224 50 10 JKCARN CC(=O)c1ccc(NC=C2C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)N=C2C)cc1 ZINC000101122885 569783735 /nfs/dbraw/zinc/78/37/35/569783735.db2.gz YQEQYDDKDZALRX-WPWMEQJKSA-N 0 0 453.586 6.076 50 10 JKCARN COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCCOc1ccccc1Cl ZINC000101363564 569794377 /nfs/dbraw/zinc/79/43/77/569794377.db2.gz GMYRNEUYLJLDFD-RCCKNPSSSA-N 0 0 492.959 5.621 50 10 JKCARN COC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)c(C)c2)c1C ZINC000101375422 569795209 /nfs/dbraw/zinc/79/52/09/569795209.db2.gz CEDXXXLDPLJCAD-JVWAILMASA-N 0 0 468.597 5.892 50 10 JKCARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(N(C)C)cc1 ZINC000101395137 569796155 /nfs/dbraw/zinc/79/61/55/569796155.db2.gz VHJIRBUZPVSVFB-YKGWIAGDSA-N 0 0 465.597 6.713 50 10 JKCARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(N(C)C)cc1 ZINC000101395132 569796184 /nfs/dbraw/zinc/79/61/84/569796184.db2.gz VHJIRBUZPVSVFB-CHJDUVSTSA-N 0 0 465.597 6.713 50 10 JKCARN COc1ccc(OCc2ccc(Cl)cc2Cl)c(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1 ZINC000101402015 569796468 /nfs/dbraw/zinc/79/64/68/569796468.db2.gz IBQYMCIRGORBEW-LPYMAVHISA-N 0 0 467.352 6.387 50 10 JKCARN O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2)c1ccc(Cl)cc1 ZINC000101406635 569796855 /nfs/dbraw/zinc/79/68/55/569796855.db2.gz XPEPMBPPFRKPAJ-DRLORSAXSA-N 0 0 488.927 6.114 50 10 JKCARN Cc1c(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)c2ccccc2n1CCOc1ccc(C)c(C)c1 ZINC000038203874 569801028 /nfs/dbraw/zinc/80/10/28/569801028.db2.gz FAJKHYITDQIHHM-HGNJXLJLSA-N 0 0 499.640 5.921 50 10 JKCARN COc1ccc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)c2ccccc12 ZINC000038204463 569801034 /nfs/dbraw/zinc/80/10/34/569801034.db2.gz OKYRADSAXNDYLJ-ODLFYWEKSA-N 0 0 456.386 6.017 50 10 JKCARN CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000101673544 569802750 /nfs/dbraw/zinc/80/27/50/569802750.db2.gz GWOBUCBQZWTZDS-PCLIKHOPSA-N 0 0 490.987 6.023 50 10 JKCARN O=C(Oc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2)c1ccc(Cl)cc1Cl ZINC000101893330 569807549 /nfs/dbraw/zinc/80/75/49/569807549.db2.gz SASCEZBLHNCZMR-IECBHUPTSA-N 0 0 481.335 6.947 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1F ZINC000040006254 569813587 /nfs/dbraw/zinc/81/35/87/569813587.db2.gz GFNLTSUJUJGMCQ-UCQKPKSFSA-N 0 0 465.571 5.815 50 10 JKCARN CCN(CC)c1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000102641775 569814810 /nfs/dbraw/zinc/81/48/10/569814810.db2.gz DQMDUMCXUMJFGX-SSEXGKCCSA-N 0 0 493.651 7.635 50 10 JKCARN CCN(CC)c1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc1 ZINC000102755019 569821399 /nfs/dbraw/zinc/82/13/99/569821399.db2.gz KDWPXBAHHVCUNV-UBFVSLLYSA-N 0 0 475.976 5.237 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C/c3ccc(OCc4cccc5ccccc54)c(OCC)c3)C2=N)S1 ZINC000102792039 569823951 /nfs/dbraw/zinc/82/39/51/569823951.db2.gz KFSKZJONCRBRML-CGYHDWOCSA-N 0 0 498.608 6.237 50 10 JKCARN CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1 ZINC000102929712 569827746 /nfs/dbraw/zinc/82/77/46/569827746.db2.gz HJVCFNUUFZDFQM-MUUNZHRXSA-N 0 0 483.587 6.998 50 10 JKCARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(CC)CC)cc1 ZINC000102969884 569830367 /nfs/dbraw/zinc/83/03/67/569830367.db2.gz PXYJSYWQDGRKQY-GDLZYMKVSA-N 0 0 473.661 7.516 50 10 JKCARN O=C(COC(=O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@@H]21)c1ccc(Br)cc1 ZINC000102986165 569830488 /nfs/dbraw/zinc/83/04/88/569830488.db2.gz YKJMQPTYJSHAOV-GMQQQROESA-N 0 0 490.397 5.642 50 10 JKCARN CCN(Cc1ccccc1)C(=O)c1ccc(/N=N/[C@H]2C(=O)Nc3c2cccc3C(F)(F)F)cc1 ZINC000103039018 569832152 /nfs/dbraw/zinc/83/21/52/569832152.db2.gz XROIUEPLGTZWJE-KMENVEMYSA-N 0 0 466.463 6.145 50 10 JKCARN Cc1cc(-c2csc(NC(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)n2)c(C)n1-c1ccc(C)cc1 ZINC000103047657 569832166 /nfs/dbraw/zinc/83/21/66/569832166.db2.gz KJLKEHYEXAXXSA-NHCUHLMSSA-N 0 0 490.629 5.030 50 10 JKCARN CN(Cc1ccccc1)C(=O)c1ccc(/N=N/[C@H]2C(=O)Nc3c2cccc3C(F)(F)F)cc1 ZINC000103070334 569832491 /nfs/dbraw/zinc/83/24/91/569832491.db2.gz HDIIEANVVXPLJV-FUEDUDHMSA-N 0 0 452.436 5.755 50 10 JKCARN CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000103366291 569834862 /nfs/dbraw/zinc/83/48/62/569834862.db2.gz NDTZHEXVJLJLEC-GZTJUZNOSA-N 0 0 486.709 6.077 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)c(C)n1-c1ccccc1Cl ZINC000041076250 569835053 /nfs/dbraw/zinc/83/50/53/569835053.db2.gz XMYYHAGXBNCCND-NVOZUQLISA-N 0 0 473.989 5.609 50 10 JKCARN CCN(CC)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000103450617 569835066 /nfs/dbraw/zinc/83/50/66/569835066.db2.gz YKIOWDTYBKHRHI-SSEXGKCCSA-N 0 0 493.651 7.639 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)c(C)n1-c1ccc(Cl)cc1Cl ZINC000041083214 569836409 /nfs/dbraw/zinc/83/64/09/569836409.db2.gz YVCZMGIGVJQJOE-WMIGAGKJSA-N 0 0 460.390 5.676 50 10 JKCARN CC1=NN(c2ccc(I)cc2)C(=O)/C1=C/c1ccc(Cl)cc1Cl ZINC000103748718 569837664 /nfs/dbraw/zinc/83/76/64/569837664.db2.gz RWXHIBMUHKOKNZ-OVCLIPMQSA-N 0 0 457.098 5.404 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(c4ccccc4C)SC3=NC2=O)c(C)n1-c1ccc(C)cc1 ZINC000041108098 569837830 /nfs/dbraw/zinc/83/78/30/569837830.db2.gz RXCWWDWMGKYYEF-HGMBWOCJSA-N 0 0 453.571 5.378 50 10 JKCARN CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1ccc(C)c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000103785073 569838132 /nfs/dbraw/zinc/83/81/32/569838132.db2.gz UXOKQCMDRPLSKZ-MYYYXRDXSA-N 0 0 478.552 5.127 50 10 JKCARN CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(C(C)C)cc1 ZINC000103861671 569838509 /nfs/dbraw/zinc/83/85/09/569838509.db2.gz NZYHEVUJBGLNIO-KGENOOAVSA-N 0 0 454.364 5.840 50 10 JKCARN O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(F)cc1)N2 ZINC000043765346 569838604 /nfs/dbraw/zinc/83/86/04/569838604.db2.gz UIFQIGFSWLCTRZ-ZFGGDYGUSA-N 0 0 488.506 6.472 50 10 JKCARN CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(Br)cc1 ZINC000103876733 569838698 /nfs/dbraw/zinc/83/86/98/569838698.db2.gz FGFCJOKBNMVYJZ-LDADJPATSA-N 0 0 491.179 5.479 50 10 JKCARN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@H](C(=O)Nc4ccc(F)cc4)[C@@H]3C2)cc1 ZINC000104920582 569847359 /nfs/dbraw/zinc/84/73/59/569847359.db2.gz ICMTTYCHJCPPFC-NOZRDPDXSA-N 0 0 499.508 5.359 50 10 JKCARN CC1=CSC2=NC(=O)/C(=C/c3ccc(OCCOc4c(C)cccc4C)c(Cl)c3)C(=N)N12 ZINC000049589775 569849243 /nfs/dbraw/zinc/84/92/43/569849243.db2.gz RCYCDSJFDXXNLB-MJSBPXROSA-N 0 0 467.978 5.582 50 10 JKCARN COC(=O)CN1[C@@H](c2ccc(N(C)C)cc2)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000049591199 569849453 /nfs/dbraw/zinc/84/94/53/569849453.db2.gz YIHXJVDDCSMCDC-DQEYMECFSA-N 0 0 480.406 5.204 50 10 JKCARN CC(NCc1ccc(F)cc1)=C1C(=O)N(c2ccc(Br)cc2Br)N=C1C ZINC000108004471 569858266 /nfs/dbraw/zinc/85/82/66/569858266.db2.gz AVWYULPVAOHRDU-WQRHYEAKSA-N 0 0 481.163 5.137 50 10 JKCARN O=C1C(=CNCc2cccc(C(F)(F)F)c2)C(c2ccccc2)=NN1c1nc2ccccc2s1 ZINC000108775356 569859563 /nfs/dbraw/zinc/85/95/63/569859563.db2.gz PMVNSPKVKFMRDM-CYVLTUHYSA-N 0 0 478.499 5.740 50 10 JKCARN COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@@H](c2ccc(F)cc2)N3)cc1 ZINC000111478777 569860979 /nfs/dbraw/zinc/86/09/79/569860979.db2.gz UFYLZPWFVCSJOQ-TZBSWOFLSA-N 0 0 450.535 5.462 50 10 JKCARN O=C(COC(=O)c1ccc2c3c1[C@@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@@H]21)c1ccc(Br)cc1 ZINC000169616521 569868316 /nfs/dbraw/zinc/86/83/16/569868316.db2.gz OAFNLWWUNWOWLQ-UYWIDEMCSA-N 0 0 490.397 5.642 50 10 JKCARN Cc1cccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@@H](c2cccc(Cl)c2)N3)c1 ZINC000169617883 569868361 /nfs/dbraw/zinc/86/83/61/569868361.db2.gz JARGZFMNINLYIN-TZBSWOFLSA-N 0 0 450.991 6.276 50 10 JKCARN COc1cccc2c1O[C@@H](c1cc(Br)cs1)N1N=C(c3cc(C)ccc3O)C[C@@H]21 ZINC000169681539 569870731 /nfs/dbraw/zinc/87/07/31/569870731.db2.gz OGMDOWZCJQBPJU-JTSKRJEESA-N 0 0 471.376 5.776 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C/c3c[nH]c4ccccc34)C(=O)N(c3ccccc3)C2=S)cc1C ZINC000211078475 569876119 /nfs/dbraw/zinc/87/61/19/569876119.db2.gz JYAXBBAWEGTXLJ-HZHRSRAPSA-N 0 0 451.551 5.533 50 10 JKCARN CCCN(CCC)c1ccc(/C=C2\N=C(c3cccc(I)c3)OC2=O)cc1 ZINC000211076657 569876131 /nfs/dbraw/zinc/87/61/31/569876131.db2.gz RMVNZGBRASRNLL-ZHZULCJRSA-N 0 0 474.342 5.262 50 10 JKCARN Cc1ccc(NC=C(C=C2C(=O)OC(C)(C)OC2=O)[C@H](Nc2ccc(C)cc2)c2ccco2)cc1 ZINC000212439630 569876221 /nfs/dbraw/zinc/87/62/21/569876221.db2.gz NFVMTBPYFFTTFW-AOVJHHBVSA-N 0 0 472.541 5.808 50 10 JKCARN O=C1/C(=C\c2ccc(I)cc2)SC(=S)N1CNc1cccc(Cl)c1 ZINC000214209994 569876473 /nfs/dbraw/zinc/87/64/73/569876473.db2.gz PUROPBHCGDWGFQ-OVCLIPMQSA-N 0 0 486.787 5.215 50 10 JKCARN Nc1c2cc3c(nc2sc1C(=O)OC1CCN(C(=O)Nc2ccccc2)CC1)CCCCCC3 ZINC000215746050 569877627 /nfs/dbraw/zinc/87/76/27/569877627.db2.gz QCLVGLOWWBAIQH-UHFFFAOYSA-N 0 0 478.618 5.391 50 10 JKCARN COc1cc([C@H]2CC(=O)Oc3c4ccccc4c4nc5ccccc5nc4c32)cc(OC)c1O ZINC000217672277 569881007 /nfs/dbraw/zinc/88/10/07/569881007.db2.gz VOXRXOOVJUXRLN-QGZVFWFLSA-N 0 0 452.466 5.100 50 10 biogenic JKCARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(N(CC)CC)cc4)[C@@H]3C2=O)cc1 ZINC000230022622 570043616 /nfs/dbraw/zinc/04/36/16/570043616.db2.gz SDFGADUTZMUCIW-UPRLRBBYSA-N 0 0 499.611 5.373 50 10 JKCARN Cc1ccccc1N=Nc1ccc(NC(=S)N[C@@H](NC(=O)CF)C(Cl)(Cl)Cl)c(C)c1 ZINC000239235440 570049699 /nfs/dbraw/zinc/04/96/99/570049699.db2.gz VZDKQEMOSBIJFB-QGZVFWFLSA-N 0 0 490.819 5.787 50 10 JKCARN O=C(Oc1ccc(OC(=O)[C@H]2[C@@H]3CCCC[C@@H]32)c2c1C(=O)c1ccccc1C2=O)[C@H]1[C@@H]2CCCC[C@@H]21 ZINC000239302919 570050327 /nfs/dbraw/zinc/05/03/27/570050327.db2.gz FUPVOQPJVDTFCY-CAGQATRXSA-N 0 0 484.548 5.145 50 10 JKCARN O=C(c1ccccc1Br)N1C(=O)/C(=C\c2ccc(Cl)cc2Cl)SC1=S ZINC000408821991 570052123 /nfs/dbraw/zinc/05/21/23/570052123.db2.gz BTBVTIBKJRRPBV-VGOFMYFVSA-N 0 0 473.200 5.798 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c2)c1C ZINC000245343112 570067084 /nfs/dbraw/zinc/06/70/84/570067084.db2.gz FVVXHSBUSRCCPA-XMERXJNXSA-N 0 0 458.602 6.184 50 10 JKCARN CCCN1CCCc2cc(CN(C(=S)Nc3ccc(C)c(Cl)c3)[C@@H]3CCCC[C@H]3C)ccc21 ZINC000245342996 570067102 /nfs/dbraw/zinc/06/71/02/570067102.db2.gz BACCOXCDBSUKDF-QFQXNSOFSA-N 0 0 484.153 7.589 50 10 JKCARN CCCN1CCCc2cc(CN(C(=S)Nc3cccc(Cl)c3C)[C@H]3CCCC[C@H]3C)ccc21 ZINC000245343146 570067107 /nfs/dbraw/zinc/06/71/07/570067107.db2.gz GMSKMPRLBVMXEU-IBVKSMDESA-N 0 0 484.153 7.589 50 10 JKCARN Cc1ccccc1[C@@H]1C[N@H+](Cc2ccccc2O)C[C@H]1CN(C(=O)c1ccccc1)C1CCCCC1 ZINC000248106216 570074124 /nfs/dbraw/zinc/07/41/24/570074124.db2.gz QVFPWRVXWCGSRK-BHBYDHKZSA-N 0 0 482.668 6.391 50 10 JKCARN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)NC4CCCCC4)[C@H]3C2)cc1 ZINC000248122376 570074714 /nfs/dbraw/zinc/07/47/14/570074714.db2.gz FMNXJUPDZPLEFX-UKILVPOCSA-N 0 0 487.566 5.030 50 10 JKCARN COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cc(Cl)ccc2O)cc1 ZINC000248187586 570076090 /nfs/dbraw/zinc/07/60/90/570076090.db2.gz IYUSUDFJUNFIKI-REWPJTCUSA-N 0 0 485.765 6.059 50 10 JKCARN CCCN1CCCc2cc(CN(C(=S)Nc3cccc(SC)c3)[C@@H]3CCCC[C@H]3C)ccc21 ZINC000250073557 570078891 /nfs/dbraw/zinc/07/88/91/570078891.db2.gz ZKIPYIRZEBWMPS-QFQXNSOFSA-N 0 0 481.775 7.349 50 10 JKCARN CCCN1CCCc2cc(CN(C(=S)Nc3ccc(C)cc3C)[C@@H]3CCCC[C@H]3C)ccc21 ZINC000249981969 570078987 /nfs/dbraw/zinc/07/89/87/570078987.db2.gz MHBXSOMOPRJSHQ-AJTFRIOCSA-N 0 0 463.735 7.244 50 10 JKCARN CCN(CC)c1ccc(N=Nc2c(Br)cc(C(F)(F)F)cc2Br)cc1 ZINC000252428491 570080319 /nfs/dbraw/zinc/08/03/19/570080319.db2.gz HTQYRRQRHKCEGG-UHFFFAOYSA-N 0 0 479.138 7.492 50 10 JKCARN Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N=Nc4ccccc4)cc2)C3=O)no1 ZINC000252460357 570081213 /nfs/dbraw/zinc/08/12/13/570081213.db2.gz DUKSGVLTGHSXNG-UHFFFAOYSA-N 0 0 451.442 5.451 50 10 JKCARN Cc1ccc(N=Nc2cc(C)ccc2N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1 ZINC000252461144 570081289 /nfs/dbraw/zinc/08/12/89/570081289.db2.gz KYVVQEZLNXJLIO-UHFFFAOYSA-N 0 0 492.491 7.220 50 10 JKCARN Clc1ccc(-c2nc(Nc3ccccc3)sc2N=Nc2c(Cl)cc(Cl)cc2Cl)cc1 ZINC000252621194 570087284 /nfs/dbraw/zinc/08/72/84/570087284.db2.gz MVCJXLVJSHQZEV-UHFFFAOYSA-N 0 0 494.234 9.583 50 10 JKCARN O=C(Nc1n[nH]c(NC(=O)Nc2ccccc2)c1N=Nc1cccc(Cl)c1)Nc1ccccc1 ZINC000252630646 570089294 /nfs/dbraw/zinc/08/92/94/570089294.db2.gz VBZRYMBDQJIAJW-UHFFFAOYSA-N 0 0 474.912 6.767 50 10 JKCARN O=C(/C=C\c1ccccc1)N[C@H](Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl ZINC000252639170 570090251 /nfs/dbraw/zinc/09/02/51/570090251.db2.gz YILBAQDXYGUBKJ-XJLDNJCJSA-N 0 0 473.791 7.040 50 10 JKCARN CN(C)c1ccc(C=c2sc3n(c2=O)[C@H](c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000252674429 570093210 /nfs/dbraw/zinc/09/32/10/570093210.db2.gz SCJYQZAFQRIIPF-HHHXNRCGSA-N 0 0 498.051 5.038 50 10 JKCARN CCOC(=O)c1[nH]c2ccccc2c1N=NN1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000252679929 570094527 /nfs/dbraw/zinc/09/45/27/570094527.db2.gz TVTZNDXIMDIPKX-UHFFFAOYSA-N 0 0 465.557 5.731 50 10 JKCARN C[C@@]12CC[C@@H]3[C@H](CC[C@@H]4CCCC[C@]34C)[C@H]1CC[C@@]2(O)CSc1ncc(-c2ccccc2)s1 ZINC000253499700 570101126 /nfs/dbraw/zinc/10/11/26/570101126.db2.gz RUPJLEKJZUBHKS-IZSLREAUSA-N 0 0 481.771 8.066 50 10 JKCARN Cc1cc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)ccc1Br ZINC000263617584 570173297 /nfs/dbraw/zinc/17/32/97/570173297.db2.gz OPDLYKPBXQGKLA-UHFFFAOYSA-N 0 0 495.826 5.190 50 10 JKCARN O=C1N=C(N2CCCCC2)S/C1=C/c1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000263640090 570173976 /nfs/dbraw/zinc/17/39/76/570173976.db2.gz XHSUTPHLTORXDA-LICLKQGHSA-N 0 0 451.901 5.877 50 10 JKCARN CCCN1C(=O)c2ccccc2[C@@H]1c1c([C@@H]2c3ccccc3C(=O)N2CCC)c2ccccc2n1C ZINC000334163093 570185120 /nfs/dbraw/zinc/18/51/20/570185120.db2.gz LJFMFQXCRHDGMO-WUFINQPMSA-N 0 0 477.608 6.089 50 10 JKCARN O=C1C(=Cc2ccc(-c3cccc(Cl)c3)o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000000829399 193920029 /nfs/dbraw/zinc/92/00/29/193920029.db2.gz BCFKUHGUDBPYTN-UHFFFAOYSA-N 0 0 484.964 6.348 50 10 JKCARN CCOc1ccccc1NC(=O)c1c(NCc2ccc(OC)c(OC)c2OC)sc2c1CCCC2 ZINC000000920895 193971809 /nfs/dbraw/zinc/97/18/09/193971809.db2.gz KROPNDFZGDNLDM-UHFFFAOYSA-N 0 0 496.629 5.916 50 10 JKCARN O=c1c2ccc([O-])c(C[NH+]3CCCCC3)c2oc(C(F)(F)F)c1Oc1ccccc1Br ZINC000000934295 193985359 /nfs/dbraw/zinc/98/53/59/193985359.db2.gz WDGKNWLJICASHK-UHFFFAOYSA-N 0 0 498.295 6.058 50 10 biogenic JKCARN Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1cccc(Cl)c1 ZINC000001008132 194002261 /nfs/dbraw/zinc/00/22/61/194002261.db2.gz QEFNNASJPORKIG-UUYOSTAYSA-N 0 0 479.989 5.731 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)c1ccco1 ZINC000001013699 194003425 /nfs/dbraw/zinc/00/34/25/194003425.db2.gz GOVIKCXDHNPDID-XSFVSMFZSA-N 0 0 451.525 5.303 50 10 JKCARN Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000001016193 194003601 /nfs/dbraw/zinc/00/36/01/194003601.db2.gz RKAWHYGSCVCQHW-XKZIYDEJSA-N 0 0 475.570 5.092 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)C(=O)N(c3ccccc3)C2=S)cc1C ZINC000001021282 194004350 /nfs/dbraw/zinc/00/43/50/194004350.db2.gz UWCZVBMCKBFONO-JJIBRWJFSA-N 0 0 455.583 5.118 50 10 JKCARN COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3[C@@H]3C=CC[C@@H]32)c1OC ZINC000001068072 194015042 /nfs/dbraw/zinc/01/50/42/194015042.db2.gz AAUVXYKHBGERAS-OHUGHZGNSA-N 0 0 480.561 5.470 50 10 JKCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(N[C@@H](C)c3ccccc3)nc12 ZINC000001103801 194024885 /nfs/dbraw/zinc/02/48/85/194024885.db2.gz KVOHTKFXNQAKPX-IZQLPPHKSA-N 0 0 478.643 5.033 50 10 JKCARN COc1ccc(N2CCN(C(=S)c3ccc(OCc4ccc(C)cc4)c(OC)c3)CC2)cc1 ZINC000001078514 194019366 /nfs/dbraw/zinc/01/93/66/194019366.db2.gz KLFASITZRYIZOV-UHFFFAOYSA-N 0 0 462.615 5.089 50 10 JKCARN CN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(Br)c2)SC1=S ZINC000001117851 194031208 /nfs/dbraw/zinc/03/12/08/194031208.db2.gz XZCQLLBJZMUYMF-DHDCSXOGSA-N 0 0 468.781 5.153 50 10 JKCARN O=S(=O)(Nc1cc(Sc2cccc3cccnc32)c(O)c2ccccc12)c1ccccc1 ZINC000001119380 194032609 /nfs/dbraw/zinc/03/26/09/194032609.db2.gz PQIKPRFFZWZBIW-UHFFFAOYSA-N 0 0 458.564 6.046 50 10 JKCARN COc1ccc(CN2C(=O)/C(=C/c3ccc(OC(=O)c4ccccc4)c(OC)c3)SC2=S)cc1 ZINC000001165254 194056999 /nfs/dbraw/zinc/05/69/99/194056999.db2.gz WRWLARHWKSFILP-HAHDFKILSA-N 0 0 491.590 5.324 50 10 JKCARN O=C(COc1ccccc1)N[C@H](c1ccc(Cl)cc1)c1cc(Cl)c2cccnc2c1O ZINC000001170062 194059359 /nfs/dbraw/zinc/05/93/59/194059359.db2.gz DUVLYWRLPNUXKZ-JOCHJYFZSA-N 0 0 453.325 5.532 50 10 JKCARN O=C1/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)SC(=S)N1Cc1ccco1 ZINC000001149217 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O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000001262112 194080971 /nfs/dbraw/zinc/08/09/71/194080971.db2.gz ACHNVKJNKHCMNW-QPEQYQDCSA-N 0 0 462.927 5.260 50 10 JKCARN COc1ccc([C@H]2CC(c3ccc4ccccc4c3O)=NN2C(=O)c2ccccc2)cc1OC ZINC000001277294 194081260 /nfs/dbraw/zinc/08/12/60/194081260.db2.gz ARRNHHOMKWLWJX-XMMPIXPASA-N 0 0 452.510 5.554 50 10 JKCARN Cc1ccc(C)n1-c1ccsc1-c1cc2nccc(-c3cnc4sc5ccccc5n4c3=O)n2n1 ZINC000001403916 194115210 /nfs/dbraw/zinc/11/52/10/194115210.db2.gz HSHJTDYYRHUAKP-UHFFFAOYSA-N 0 0 494.605 5.755 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)cc(Cl)c1OCC(=O)OC ZINC000001416704 194117433 /nfs/dbraw/zinc/11/74/33/194117433.db2.gz FVGGTMZNDDDFMW-WOJGMQOQSA-N 0 0 477.991 5.005 50 10 JKCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 ZINC000001421571 194117887 /nfs/dbraw/zinc/11/78/87/194117887.db2.gz XOXJTRHUHDAFJH-PCLIKHOPSA-N 0 0 474.586 5.131 50 10 JKCARN COc1ccc(-n2cc(-c3ccccc3)c3c2ncnc3N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000001447726 194122783 /nfs/dbraw/zinc/12/27/83/194122783.db2.gz MFBSXEQLZJXZCU-UHFFFAOYSA-N 0 0 491.595 5.431 50 10 JKCARN CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(OC)cc1)[NH+]1CCOCC1)c([O-])c1ccccc21 ZINC000001448586 194123085 /nfs/dbraw/zinc/12/30/85/194123085.db2.gz SCFGEGUTUOYCPH-VWLOTQADSA-N 0 0 475.541 5.207 50 10 JKCARN CC[NH+](CC)Cc1c([O-])ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc21 ZINC000001770942 194136796 /nfs/dbraw/zinc/13/67/96/194136796.db2.gz CXIXQCKMKQOVBO-UHFFFAOYSA-N 0 0 483.486 6.819 50 10 JKCARN CC[NH+](CC)Cc1c([O-])ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc21 ZINC000001771779 194136968 /nfs/dbraw/zinc/13/69/68/194136968.db2.gz RLOVVGPXWSSCKV-UHFFFAOYSA-N 0 0 457.448 6.305 50 10 JKCARN CCCCc1nnc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)s1 ZINC000001776309 194138178 /nfs/dbraw/zinc/13/81/78/194138178.db2.gz UBNUQKLRHPUKIT-QINSGFPZSA-N 0 0 481.068 5.154 50 10 JKCARN Cc1ccc(Sc2cc(Sc3ccc(C)cc3)c3c4c2noc4-c2ccccc2C3=O)cc1 ZINC000001742650 194133083 /nfs/dbraw/zinc/13/30/83/194133083.db2.gz RSLVIWLNWDOYDX-UHFFFAOYSA-N 0 0 465.599 7.958 50 10 JKCARN C[C@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(=O)c(-c3cccc(Cl)c3)c(C(F)(F)F)oc21 ZINC000001747808 194133719 /nfs/dbraw/zinc/13/37/19/194133719.db2.gz AKGLHHYPQRRQMH-ZDUSSCGKSA-N 0 0 451.872 6.212 50 10 JKCARN O=c1c2ccc([O-])c(C[NH+]3CCCCCC3)c2oc(C(F)(F)F)c1-c1ccc(Cl)cc1Cl ZINC000001747695 194133822 /nfs/dbraw/zinc/13/38/22/194133822.db2.gz YWHHXEFSROEROQ-UHFFFAOYSA-N 0 0 486.317 6.867 50 10 JKCARN C[C@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3Cl)c(C(F)(F)F)oc21 ZINC000001747785 194133834 /nfs/dbraw/zinc/13/38/34/194133834.db2.gz RALOMJUFWMBISX-LBPRGKRZSA-N 0 0 486.317 6.866 50 10 JKCARN C[C@@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3Cl)c(C(F)(F)F)oc21 ZINC000001747787 194133878 /nfs/dbraw/zinc/13/38/78/194133878.db2.gz RALOMJUFWMBISX-GFCCVEGCSA-N 0 0 486.317 6.866 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccccc1Br ZINC000001848892 194149988 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O=C(CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000001862051 194150983 /nfs/dbraw/zinc/15/09/83/194150983.db2.gz AXDVIBIJHGKNIB-AQHRCUNFSA-N 0 0 482.936 5.755 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cc(Cl)cc(Cl)c1 ZINC000001865148 194151053 /nfs/dbraw/zinc/15/10/53/194151053.db2.gz DTMVBTLJHMNPOV-DURWOYGOSA-N 0 0 477.438 6.170 50 10 JKCARN O=C1N=C(N2CCN(c3cccc(Cl)c3)CC2)S/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001879456 194152027 /nfs/dbraw/zinc/15/20/27/194152027.db2.gz FLQWFOISIIXUSS-PXLXIMEGSA-N 0 0 494.960 5.301 50 10 JKCARN CCOC(=O)c1c(NCc2cc(Br)cc(Br)c2O)sc2c1CCC2 ZINC000001902218 194154197 /nfs/dbraw/zinc/15/41/97/194154197.db2.gz ZENXYAYYNBYKFK-UHFFFAOYSA-N 0 0 475.202 5.256 50 10 JKCARN COC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)SC2=S)cc1 ZINC000001910336 194155012 /nfs/dbraw/zinc/15/50/12/194155012.db2.gz ZABMQKGOAKPUOZ-HAHDFKILSA-N 0 0 491.590 5.467 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1ccc(C)cc1 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CCCC1=NN2C(=NC(=O)/C(=C/c3cn(CCOc4ccccc4)c4ccccc34)C2=N)S1 ZINC000009322285 194691178 /nfs/dbraw/zinc/69/11/78/194691178.db2.gz DRAHEQGDDYDJAW-SUYASHRRSA-N 0 0 457.559 5.140 50 10 JKCARN CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000009322201 194691279 /nfs/dbraw/zinc/69/12/79/194691279.db2.gz SSWKQIHIZFPUOU-LPYMAVHISA-N 0 0 491.931 6.032 50 10 JKCARN C[C@H]1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NCc3cccc(Cl)c3)cc2)C1 ZINC000009406165 194746140 /nfs/dbraw/zinc/74/61/40/194746140.db2.gz ZCTLOVQWDQLEJF-FQEVSTJZSA-N 0 0 455.001 6.853 50 10 JKCARN COc1cccc(CNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CC[C@@H](C)C4)cc2)c1 ZINC000009406184 194746377 /nfs/dbraw/zinc/74/63/77/194746377.db2.gz LYZSHQPVGLCVRR-OAQYLSRUSA-N 0 0 450.582 6.208 50 10 JKCARN CCc1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(SCc5ccccc5)SC4=NC3=O)c2C)cc1 ZINC000009424567 194766540 /nfs/dbraw/zinc/76/65/40/194766540.db2.gz QXTPDOBCUFXTSA-MSYYJCCKSA-N 0 0 499.665 6.167 50 10 JKCARN 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/nfs/dbraw/zinc/92/93/28/194929328.db2.gz MHBZMNUKTYQYQT-UREHTDJCSA-N 0 0 484.625 6.185 50 10 JKCARN COc1cc([C@@H]2Nc3c(Br)cccc3[C@H]3C=CC[C@@H]32)cc(Br)c1OC ZINC000009763312 194948605 /nfs/dbraw/zinc/94/86/05/194948605.db2.gz PRLJSRVZWIPGCE-LXIYXOSZSA-N 0 0 465.185 6.055 50 10 JKCARN COC(=O)c1ccc2c(c1C)N[C@H](c1cc(Br)c(OC)c(OC)c1)[C@H]1CC=C[C@H]21 ZINC000009763324 194948644 /nfs/dbraw/zinc/94/86/44/194948644.db2.gz WKTQCASQGHUYKH-CKJXQJPGSA-N 0 0 458.352 5.388 50 10 JKCARN CCc1ccccc1N1C(=O)/C(=C/c2cn(CCOc3ccccc3C)c3ccccc23)SC1=S ZINC000009849635 194993643 /nfs/dbraw/zinc/99/36/43/194993643.db2.gz CZRXFNBCVWJHNZ-IMRQLAEWSA-N 0 0 498.673 6.997 50 10 JKCARN CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)c1cc(C)n(-c2ccc(C)c(F)c2)c1C ZINC000009949697 195032642 /nfs/dbraw/zinc/03/26/42/195032642.db2.gz KWGXJELDICEGIF-UHFFFAOYSA-N 0 0 497.640 5.031 50 10 JKCARN Cc1ccc(C(C)C)c(OCCOc2c(Cl)cc(Cl)cc2/C=C2\SC(=S)N(C)C2=O)c1 ZINC000009957657 195037258 /nfs/dbraw/zinc/03/72/58/195037258.db2.gz 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CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCCC3)=NC2=O)c(C)c1 ZINC000012621491 195057040 /nfs/dbraw/zinc/05/70/40/195057040.db2.gz FUACAQRVBYFCQI-BWAHOGKJSA-N 0 0 486.641 6.093 50 10 JKCARN COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(-c3csc(NCc4ccc(C)cc4)n3)c2C)c1 ZINC000012636795 195068165 /nfs/dbraw/zinc/06/81/65/195068165.db2.gz BXIFRUJMIOBHQZ-UHFFFAOYSA-N 0 0 489.597 5.711 50 10 JKCARN COc1cc([C@@H]2Nc3cc(Cl)cc(Cl)c3[C@H]3C=CC[C@H]32)cc(Br)c1OC ZINC000012628125 195060671 /nfs/dbraw/zinc/06/06/71/195060671.db2.gz XYHKYEBAJQBIPV-QUJCMNEKSA-N 0 0 455.179 6.600 50 10 JKCARN Cc1ccc(C(=O)Oc2ccc(/C=C3\C(=N)N4N=C(Cc5cccs5)SC4=NC3=O)cc2)cc1 ZINC000012628739 195061053 /nfs/dbraw/zinc/06/10/53/195061053.db2.gz AEGAXVJOHKTFON-RQFVJUFOSA-N 0 0 486.578 5.138 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C/c3ccc(OC(=O)c4ccc(F)cc4)c(Cl)c3)SC2=S)c(C)c1 ZINC000012631054 195063210 /nfs/dbraw/zinc/06/32/10/195063210.db2.gz UGVXSLSURHBYMR-XKZIYDEJSA-N 0 0 498.000 6.721 50 10 JKCARN COc1ccc(OCCOc2cccc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c2)cc1 ZINC000012631036 195063269 /nfs/dbraw/zinc/06/32/69/195063269.db2.gz XYVVBFBXFIUIKQ-JCMHNJIXSA-N 0 0 467.568 5.147 50 10 JKCARN N=C1/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)N=C2SC=CN21 ZINC000012631166 195063479 /nfs/dbraw/zinc/06/34/79/195063479.db2.gz GHPAYTJQRQSFTE-MRDWGVERSA-N 0 0 474.767 5.458 50 10 JKCARN Cc1cc(C(=O)[C@@H](C)OC(=O)c2cc(C)nc3ccc(C)cc32)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000012635050 195066593 /nfs/dbraw/zinc/06/65/93/195066593.db2.gz KSTODWXJHCCLMY-LJQANCHMSA-N 0 0 492.522 6.289 50 10 JKCARN COc1ccc(C2=CC(=O)c3c(C)oc(C)c3C(=O)C2=NNc2ccc(Br)cc2)cc1 ZINC000012661439 195081119 /nfs/dbraw/zinc/08/11/19/195081119.db2.gz CTEMBTGXZUNMFC-CYYJNZCTSA-N 0 0 479.330 6.969 50 10 biogenic JKCARN COc1cc(NC(=O)c2cc(C)n(-c3ccc(Br)cc3)c2C)cc(OC)c1OC ZINC000012831291 195151053 /nfs/dbraw/zinc/15/10/53/195151053.db2.gz GAETUWDPQNXSNE-UHFFFAOYSA-N 0 0 459.340 5.135 50 10 JKCARN CCN1C(=O)/C(=C\c2ccc(OC)c(COc3c(F)c(F)cc(F)c3F)c2)SC1=S 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MWOLHLHFAYXJFD-UHFFFAOYSA-N 0 0 467.723 6.482 50 10 JKCARN COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)N[C@@H](c3cc(Br)ccc3O)C2)cc1 ZINC000020762978 195218728 /nfs/dbraw/zinc/21/87/28/195218728.db2.gz ZUADAGRRKGNMBZ-GGAORHGYSA-N 0 0 471.782 6.039 50 10 JKCARN Cc1ccc(C2=N[C@@H](c3ccccc3Cl)N[C@H](c3cc(Br)ccc3O)C2)cc1 ZINC000020762903 195218828 /nfs/dbraw/zinc/21/88/28/195218828.db2.gz HVHPTURHQUDPDT-JTHBVZDNSA-N 0 0 455.783 6.339 50 10 JKCARN Cc1ccc(C2=N[C@H](c3ccccc3Cl)N[C@H](c3cc(Br)ccc3O)C2)cc1 ZINC000020762908 195218854 /nfs/dbraw/zinc/21/88/54/195218854.db2.gz HVHPTURHQUDPDT-GMAHTHKFSA-N 0 0 455.783 6.339 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(OC)cc3)=N[C@@H](c3ccc(Br)cc3)N2)c1O ZINC000020762998 195218915 /nfs/dbraw/zinc/21/89/15/195218915.db2.gz ZAPVXYZEBGIABX-RCZVLFRGSA-N 0 0 481.390 5.785 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(OC)cc3)=N[C@@H](c3ccc(Br)cc3)N2)c1O ZINC000020762993 195218928 /nfs/dbraw/zinc/21/89/28/195218928.db2.gz ZAPVXYZEBGIABX-WIOPSUGQSA-N 0 0 481.390 5.785 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3ccccc3Cl)N[C@H](c3cccc(OCC)c3O)C2)cc1 ZINC000020763256 195219242 /nfs/dbraw/zinc/21/92/42/195219242.db2.gz ZXRAQPXYXCGVRY-OZXSUGGESA-N 0 0 450.966 6.066 50 10 JKCARN CCOc1cccc([C@H]2CC(c3cccc(Br)c3)=N[C@@H](c3ccccc3OC)N2)c1O ZINC000020763772 195219680 /nfs/dbraw/zinc/21/96/80/195219680.db2.gz HWMPTHRLDHJIGD-PXDATVDWSA-N 0 0 481.390 5.785 50 10 JKCARN COc1cccc(C2=N[C@@H](c3ccc(Br)cc3)N[C@@H](c3cc(Cl)ccc3O)C2)c1 ZINC000020763670 195219692 /nfs/dbraw/zinc/21/96/92/195219692.db2.gz GJZODOGZZHOHJB-FYYLOGMGSA-N 0 0 471.782 6.039 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(Cl)cc3)=N[C@H](c3ccc(C(F)(F)F)cc3)N2)c1O ZINC000020764244 195219942 /nfs/dbraw/zinc/21/99/42/195219942.db2.gz PUZBIXSJNMTNFE-QPPBQGQZSA-N 0 0 474.910 6.686 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(OC)cc3)=N[C@H](c3ccc(F)c(Br)c3)N2)c1O ZINC000020764277 195219973 /nfs/dbraw/zinc/21/99/73/195219973.db2.gz JUCLLXQEFFFIPX-RDGATRHJSA-N 0 0 499.380 5.924 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc4c(c3)OCO4)=N[C@@H](c3ccc(C(F)(F)F)cc3)N2)c1O ZINC000020764095 195220031 /nfs/dbraw/zinc/22/00/31/195220031.db2.gz VPVWWYFEBJMXJY-CJFMBICVSA-N 0 0 484.474 5.761 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3ccc(C(F)(F)F)cc3)N[C@H](c3cccc(OCC)c3O)C2)cc1 ZINC000020764397 195220196 /nfs/dbraw/zinc/22/01/96/195220196.db2.gz XXRZMFLQROHYLW-OZXSUGGESA-N 0 0 484.518 6.431 50 10 JKCARN COc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=N[C@@H](c3ccc(C(F)(F)F)cc3)N2)c1O ZINC000020764488 195220276 /nfs/dbraw/zinc/22/02/76/195220276.db2.gz BECCOULEDMPGDK-NZQKXSOJSA-N 0 0 460.883 6.296 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(C)cc3)=N[C@H](c3ccc(F)c(Br)c3)N2)c1O ZINC000020764652 195220324 /nfs/dbraw/zinc/22/03/24/195220324.db2.gz VTPPQHIXUGRMHP-RDGATRHJSA-N 0 0 483.381 6.223 50 10 JKCARN CCOc1ccc(C2=N[C@@H](c3ccc(C(F)(F)F)cc3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000020764604 195220349 /nfs/dbraw/zinc/22/03/49/195220349.db2.gz JUXJKBXPCJWMAJ-ISKFKSNPSA-N 0 0 474.910 6.686 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(CC)cc3)=N[C@@H](c3ccc(C(F)(F)F)cc3)N2)c1O ZINC000020764297 195220368 /nfs/dbraw/zinc/22/03/68/195220368.db2.gz OXRUUAQRDLZHIN-JYFHCDHNSA-N 0 0 468.519 6.595 50 10 JKCARN COc1ccc(C2=N[C@H](c3cc(Br)ccc3OC)N[C@@H](c3ccccc3O)C2)cc1 ZINC000020765089 195220554 /nfs/dbraw/zinc/22/05/54/195220554.db2.gz IVKNODHAYVLCNZ-QPPBQGQZSA-N 0 0 467.363 5.394 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(OC)cc3)=N[C@H](c3cc(Br)ccc3F)N2)c1O ZINC000020764882 195220682 /nfs/dbraw/zinc/22/06/82/195220682.db2.gz XQPGTSDDHYAECU-RDGATRHJSA-N 0 0 499.380 5.924 50 10 JKCARN CCOc1ccc(C2=N[C@@H](c3c(F)cccc3Cl)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000020765129 195220685 /nfs/dbraw/zinc/22/06/85/195220685.db2.gz GBRPNFHCDTTXPY-ZJSXRUAMSA-N 0 0 459.348 6.459 50 10 JKCARN COc1ccc(Br)cc1[C@@H]1N=C(c2cccc(Cl)c2)C[C@H](c2ccccc2O)N1 ZINC000020764957 195220743 /nfs/dbraw/zinc/22/07/43/195220743.db2.gz MWAUDIZMDKBKIY-NFBKMPQASA-N 0 0 471.782 6.039 50 10 JKCARN O=C(NCc1ccc(Cl)cc1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1 ZINC000020902485 195241691 /nfs/dbraw/zinc/24/16/91/195241691.db2.gz JBEJYURIRYGMGT-UHFFFAOYSA-N 0 0 455.001 6.997 50 10 JKCARN O=C(N[C@@H]1CCCc2ccccc21)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1 ZINC000020902511 195241745 /nfs/dbraw/zinc/24/17/45/195241745.db2.gz DMWRZHKIOWYYRX-GDLZYMKVSA-N 0 0 460.621 7.221 50 10 JKCARN O=C(c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1)N1CCN(c2ccccc2F)CC1 ZINC000020902481 195241780 /nfs/dbraw/zinc/24/17/80/195241780.db2.gz CUXWFMNOOFKGCB-UHFFFAOYSA-N 0 0 493.626 6.515 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3[nH]c4ccc(C)cc4c3NC(=O)c3cccc(C)c3)CC2)cc1 ZINC000021362240 195299141 /nfs/dbraw/zinc/29/91/41/195299141.db2.gz IYVGPBFGTAEFJN-UHFFFAOYSA-N 0 0 482.584 5.008 50 10 JKCARN COc1ccc(N(C(C)=O)c2nc(C=C3SC(Nc4cc(C)ccc4C)=NC3=O)cs2)cc1 ZINC000021362612 195299389 /nfs/dbraw/zinc/29/93/89/195299389.db2.gz JRBLURSLZLLLSG-MTJSOVHGSA-N 0 0 478.599 5.536 50 10 JKCARN [O-]c1c([C@@H](c2ccc(Cl)cc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12 ZINC000021486983 195302769 /nfs/dbraw/zinc/30/27/69/195302769.db2.gz RSNBPTMQOCZYCB-RUZDIDTESA-N 0 0 482.386 6.298 50 10 JKCARN CCOC(=O)c1c(C)oc2c1c(C[NH+]1CCC(Cc3ccccc3)CC1)c([O-])c1ccccc21 ZINC000021486771 195302829 /nfs/dbraw/zinc/30/28/29/195302829.db2.gz NEVVVCMXOMYIIW-UHFFFAOYSA-N 0 0 457.570 6.231 50 10 JKCARN [O-]c1c([C@H](c2ccc(Cl)cc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12 ZINC000021486982 195302886 /nfs/dbraw/zinc/30/28/86/195302886.db2.gz RSNBPTMQOCZYCB-VWLOTQADSA-N 0 0 482.386 6.298 50 10 JKCARN COc1ccccc1NC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1ccc(N(C)C)cc1 ZINC000021891621 195326706 /nfs/dbraw/zinc/32/67/06/195326706.db2.gz QYABPIUPTZURFN-HHHXNRCGSA-N 0 0 452.558 5.689 50 10 JKCARN COc1ccccc1NC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1ccc(N(C)C)cc1 ZINC000021891617 195326755 /nfs/dbraw/zinc/32/67/55/195326755.db2.gz QYABPIUPTZURFN-MHZLTWQESA-N 0 0 452.558 5.689 50 10 JKCARN Cc1cc(C)cc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)c1 ZINC000021891691 195326945 /nfs/dbraw/zinc/32/69/45/195326945.db2.gz PICKVOCRRLDZAH-NDEPHWFRSA-N 0 0 450.586 6.297 50 10 JKCARN CN(C)c1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000021891846 195326954 /nfs/dbraw/zinc/32/69/54/195326954.db2.gz WOZDWTQZLARIMC-AREMUKBSSA-N 0 0 490.529 6.699 50 10 JKCARN Cc1ccc(C)c(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)c1 ZINC000021891683 195326972 /nfs/dbraw/zinc/32/69/72/195326972.db2.gz OSCCYUHUCHMDSN-NDEPHWFRSA-N 0 0 450.586 6.297 50 10 JKCARN Cc1ccc(Cl)cc1NC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1ccc(N(C)C)cc1 ZINC000021891742 195326981 /nfs/dbraw/zinc/32/69/81/195326981.db2.gz IRSRKQSFHGRBEV-HHHXNRCGSA-N 0 0 471.004 6.642 50 10 JKCARN CN(C)c1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc(F)c(Cl)c2)cc1 ZINC000021891746 195326984 /nfs/dbraw/zinc/32/69/84/195326984.db2.gz VFJSMXWEIBJMOM-SANMLTNESA-N 0 0 474.967 6.473 50 10 JKCARN Cc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)cc1F ZINC000021891828 195326998 /nfs/dbraw/zinc/32/69/98/195326998.db2.gz OVJDNZGMSGGJDG-MHZLTWQESA-N 0 0 454.549 6.128 50 10 JKCARN Cc1cc(C)cc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccc(N(C)C)cc2)c1 ZINC000021891695 195327019 /nfs/dbraw/zinc/32/70/19/195327019.db2.gz PICKVOCRRLDZAH-MUUNZHRXSA-N 0 0 450.586 6.297 50 10 JKCARN CN(C)c1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000021891656 195327046 /nfs/dbraw/zinc/32/70/46/195327046.db2.gz SGMIPDPUBZCUCJ-AREMUKBSSA-N 0 0 456.977 6.334 50 10 JKCARN CCOc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000021891772 195327065 /nfs/dbraw/zinc/32/70/65/195327065.db2.gz LMKRBPJCXSNJFA-MUUNZHRXSA-N 0 0 466.585 6.079 50 10 JKCARN CN(C)c1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)NCCc2ccccc2)cc1 ZINC000021891913 195327204 /nfs/dbraw/zinc/32/72/04/195327204.db2.gz QRBIIDJNUWTLOE-NDEPHWFRSA-N 0 0 450.586 5.401 50 10 JKCARN COc1ccc(C)cc1NC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1ccc(N(C)C)cc1 ZINC000021891862 195327247 /nfs/dbraw/zinc/32/72/47/195327247.db2.gz KGEYAZSIGPURME-MUUNZHRXSA-N 0 0 466.585 5.997 50 10 JKCARN CN(C)c1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)NCc2ccc(F)cc2)cc1 ZINC000021891955 195327272 /nfs/dbraw/zinc/32/72/72/195327272.db2.gz MBVLSDFPEHSBGD-HHHXNRCGSA-N 0 0 454.549 5.497 50 10 JKCARN CN(C)c1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000021891866 195327315 /nfs/dbraw/zinc/32/73/15/195327315.db2.gz DVVVHPZQCLREQY-NDEPHWFRSA-N 0 0 480.568 5.452 50 10 JKCARN COc1ccc(N2CCN([C@@H](c3nnc(-c4ccc(Cl)cc4)o3)c3ccccc3)CC2)cc1 ZINC000021916576 195332397 /nfs/dbraw/zinc/33/23/97/195332397.db2.gz XYGUNJSCXQHJDL-XMMPIXPASA-N 0 0 460.965 5.310 50 10 JKCARN CC(=O)N1N=C(c2c(=O)[nH]c3ccc(C)cc3c2-c2ccccc2)C[C@H]1c1ccc(N(C)C)cc1 ZINC000058196745 195372907 /nfs/dbraw/zinc/37/29/07/195372907.db2.gz RTMWLRNPARRNFB-SANMLTNESA-N 0 0 464.569 5.267 50 10 JKCARN Cc1cc(Br)c2c(c1C)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)N2 ZINC000058929185 195386459 /nfs/dbraw/zinc/38/64/59/195386459.db2.gz UITANCGXHSZJNN-MVERNJQCSA-N 0 0 494.860 8.125 50 10 JKCARN CN(C)c1ccc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2c2ccccc2)cc1 ZINC000059367389 195398253 /nfs/dbraw/zinc/39/82/53/195398253.db2.gz JVSWRWBDLCVOJN-FOWTUZBSSA-N 0 0 457.402 5.283 50 10 JKCARN CN(Cc1ccccc1)C(=O)c1ccc(/N=N/[C@@H]2C(=O)Nc3c2cccc3C(F)(F)F)cc1 ZINC000095541022 129903300 /nfs/dbraw/zinc/90/33/00/129903300.db2.gz HDIIEANVVXPLJV-DCTYMBCZSA-N 0 0 452.436 5.755 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3cc4occc4c(Nc4ccc(C)c(Cl)c4)n3)CC2)cc1 ZINC000096323714 130067881 /nfs/dbraw/zinc/06/78/81/130067881.db2.gz NJASOQWHJPGYOD-UHFFFAOYSA-N 0 0 476.964 5.504 50 10 JKCARN Cc1ccc([C@@H]2N=C(c3ccc4c(c3)OCO4)C[C@H](c3cc(Br)ccc3O)N2)c(C)c1 ZINC000096325058 130071391 /nfs/dbraw/zinc/07/13/91/130071391.db2.gz KQRAFKVRRZGXKI-PXDATVDWSA-N 0 0 479.374 5.723 50 10 JKCARN COc1cc([C@@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OC ZINC000102955437 130425033 /nfs/dbraw/zinc/42/50/33/130425033.db2.gz PRLJSRVZWIPGCE-VBHSOAQHSA-N 0 0 465.185 6.055 50 10 JKCARN CC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000002447118 518209635 /nfs/dbraw/zinc/20/96/35/518209635.db2.gz CHRGOZMUFAEYQE-UBFVSLLYSA-N 0 0 471.915 5.502 50 10 JKCARN CC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000002451525 518210322 /nfs/dbraw/zinc/21/03/22/518210322.db2.gz IMTRWDSSHNCHHV-UBFVSLLYSA-N 0 0 453.925 5.362 50 10 JKCARN CC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000009009474 518211527 /nfs/dbraw/zinc/21/15/27/518211527.db2.gz YGHHAFOYBFPGEP-DSNGMDLFSA-N 0 0 498.922 5.271 50 10 JKCARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000035078024 518592598 /nfs/dbraw/zinc/59/25/98/518592598.db2.gz QXHJQBLRKOYXPX-SDHSZQHLSA-N 0 0 496.994 5.784 50 10 JKCARN CC(C)(C)c1ccc(OCCCn2cc(/C=C3/C(=N)N4N=CSC4=NC3=O)c3ccccc32)cc1 ZINC000033349120 519040562 /nfs/dbraw/zinc/04/05/62/519040562.db2.gz RUSOBYVFVPLLOQ-FSWFDUBRSA-N 0 0 485.613 5.657 50 10 JKCARN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@]1(C)C(=O)c1ccccc1C2=O ZINC000038842630 519402639 /nfs/dbraw/zinc/40/26/39/519402639.db2.gz TUZHANAISKEZFG-HMLRROJISA-N 0 0 460.658 8.129 50 10 in-vitro JKCARN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O ZINC000038842629 519403236 /nfs/dbraw/zinc/40/32/36/519403236.db2.gz TUZHANAISKEZFG-YNKDMHFFSA-N 0 0 460.658 8.129 50 10 in-vitro JKCARN CC(C)Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000022437679 519483619 /nfs/dbraw/zinc/48/36/19/519483619.db2.gz WCUOPBJNBJNLBF-UHFFFAOYSA-N 0 0 476.646 5.176 50 10 JKCARN CC(C)C(=O)N[C@@H](NC(=S)Nc1ccc(/N=N/c2ccccc2)cc1)C(Cl)(Cl)Cl ZINC000016790877 519508370 /nfs/dbraw/zinc/50/83/70/519508370.db2.gz FDPCBXYTYJWREV-QUNNOBFSSA-N 0 0 472.829 5.857 50 10 JKCARN CC(=O)Nc1ccc(-n2c(CCC(=O)N3C[C@H](C)C[C@H](C)C3)ccc2-c2ccc(F)cc2)cc1 ZINC000023436048 519708606 /nfs/dbraw/zinc/70/86/06/519708606.db2.gz KANAXTDUDVKHPC-BGYRXZFFSA-N 0 0 461.581 5.679 50 10 JKCARN CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCC3)C2=O)cc1 ZINC000016701005 519778183 /nfs/dbraw/zinc/77/81/83/519778183.db2.gz PZLUPOWTQMWIMG-JLPGSUDCSA-N 0 0 489.666 6.470 50 10 JKCARN CC(C)c1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000016676487 519834313 /nfs/dbraw/zinc/83/43/13/519834313.db2.gz QRJQZTZDEJYPIG-ZDLGFXPLSA-N 0 0 464.534 5.669 50 10 JKCARN CC(C)c1ccccc1NC(=O)COC(=O)CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000033491918 519845083 /nfs/dbraw/zinc/84/50/83/519845083.db2.gz SPUFIZQJQIIKKB-POGMTIRKSA-N 0 0 494.638 5.139 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C/c3cn(CCOc4ccc(C(C)(C)C)cc4)c4ccccc34)C2=N)S1 ZINC000009236193 519849692 /nfs/dbraw/zinc/84/96/92/519849692.db2.gz PFIIKNHYPJWZRQ-GGLRMMABSA-N 0 0 499.640 6.047 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3cn(CCOc4ccc(C)c(C)c4)c4ccccc34)C2=N)S1 ZINC000033148378 519849700 /nfs/dbraw/zinc/84/97/00/519849700.db2.gz DUBKKVQJUXFYQV-PAMLCIOASA-N 0 0 471.586 5.366 50 10 JKCARN CCCNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@@H]1c1ccc(N(C)C)cc1 ZINC000033266856 519884136 /nfs/dbraw/zinc/88/41/36/519884136.db2.gz KGGMWBZYQBHSJX-SANMLTNESA-N 0 0 468.605 5.062 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C/c3ccc(O[C@@H](C)c4ccccc4)c(OCC)c3)C2=N)S1 ZINC000033679398 519894417 /nfs/dbraw/zinc/89/44/17/519894417.db2.gz BFUJZPKLMVPDEM-QLCAUAISSA-N 0 0 462.575 5.645 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccc([C@@H](C)CC)cc4)cc3)C2=N)S1 ZINC000008453067 519894783 /nfs/dbraw/zinc/89/47/83/519894783.db2.gz ZCUQTIBULDYJQG-YBEBRXSRSA-N 0 0 490.629 6.077 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3c(C)n(Cc4ccccc4C)c4ccccc34)C2=N)S1 ZINC000041083437 519894857 /nfs/dbraw/zinc/89/48/57/519894857.db2.gz LZJHZEMCKAMLFY-PAMLCIOASA-N 0 0 455.587 5.726 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3cc(Cl)c(OC(=O)c4ccccc4)c(OC)c3)C2=N)S1 ZINC000016247265 519917056 /nfs/dbraw/zinc/91/70/56/519917056.db2.gz LDRHKFKRMOBEBK-XWEQHKKKSA-N 0 0 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CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)SC1=S ZINC000009295965 521511367 /nfs/dbraw/zinc/51/13/67/521511367.db2.gz ZMOUYHMEBWWRFA-YVLHZVERSA-N 0 0 479.377 5.157 50 10 JKCARN CCOc1ccccc1[C@@H]1[C@@H](C(C)=O)N2c3ccccc3C=C[C@@H]2C12C(=O)c1ccccc1C2=O ZINC000002377206 521581409 /nfs/dbraw/zinc/58/14/09/521581409.db2.gz NDRANGCRCSUIJM-ZONZVBGPSA-N 0 0 463.533 5.108 50 10 JKCARN CCCN(CCC)c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@H](C)c2ccccc2)C1=O ZINC000013749938 521650574 /nfs/dbraw/zinc/65/05/74/521650574.db2.gz LDRZKJCDMCQIBZ-QUWSGOTNSA-N 0 0 492.670 5.283 50 10 JKCARN CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)c(F)c2)SC1=S ZINC000016729169 521698642 /nfs/dbraw/zinc/69/86/42/521698642.db2.gz UHHRHZZVBRRSKL-STZFKDTASA-N 0 0 467.591 5.688 50 10 JKCARN CCOCCCN1C(=O)/C(=C\c2cc(-c3cccs3)nn2-c2ccccc2)SC1=S ZINC000016730036 521705438 /nfs/dbraw/zinc/70/54/38/521705438.db2.gz WUKAKAQEXXBYGS-HMMYKYKNSA-N 0 0 455.630 5.229 50 10 JKCARN CCN1c2ccc(Cl)cc2S/C1=C\c1ccc2ccc(C)cc2[n+]1CCCS(=O)(=O)[O-] ZINC000020037591 521730693 /nfs/dbraw/zinc/73/06/93/521730693.db2.gz YSPOTEYXBOXIPP-UHFFFAOYSA-O 0 0 476.043 5.298 50 10 JKCARN COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2O)c2ccc(C(C)C)cc2)c1O ZINC000012372132 521757688 /nfs/dbraw/zinc/75/76/88/521757688.db2.gz LNWYHAXGPFSGCZ-UHFFFAOYSA-N 0 0 474.600 5.714 50 10 JKCARN COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2O)c2cccc3ccccc32)c1O ZINC000012372141 521757894 /nfs/dbraw/zinc/75/78/94/521757894.db2.gz TWYZEQRXDXZQSX-UHFFFAOYSA-N 0 0 482.579 5.744 50 10 JKCARN CCc1cccc(NC(=O)c2ccc3ccnc(N4CCN(c5ccc(OC)cc5)CC4)c3c2)c1 ZINC000065002025 521768763 /nfs/dbraw/zinc/76/87/63/521768763.db2.gz MPZGIIQKBBXPEH-UHFFFAOYSA-N 0 0 466.585 5.385 50 10 JKCARN COC(=O)c1ccc(-n2c(C)cc(-c3csc(NC(=O)CCc4ccccc4)n3)c2C)cc1 ZINC000012524888 521931448 /nfs/dbraw/zinc/93/14/48/521931448.db2.gz MAPVZTSHOONNPG-UHFFFAOYSA-N 0 0 459.571 5.576 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1OCc1ccccc1F 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NIXVAETWIAIJNM-UCQKPKSFSA-N 0 0 492.578 5.584 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OCCSc1ccccc1 ZINC000022497126 521973350 /nfs/dbraw/zinc/97/33/50/521973350.db2.gz DPALCGWBAUOQAS-JCMHNJIXSA-N 0 0 483.636 5.861 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)c1ccc(F)cc1 ZINC000033347283 521976941 /nfs/dbraw/zinc/97/69/41/521976941.db2.gz XITLRNUPSAIDPF-STZFKDTASA-N 0 0 465.527 5.459 50 10 JKCARN CC[C@H](C1=NN2C(=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C2=N)S1)c1ccccc1 ZINC000033458368 522085940 /nfs/dbraw/zinc/08/59/40/522085940.db2.gz QVLYTRIHBCJEHQ-ZVWQJGQQSA-N 0 0 484.537 5.312 50 10 JKCARN CN(C)c1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2ccco2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000033405886 522132308 /nfs/dbraw/zinc/13/23/08/522132308.db2.gz ROPPZINQYHJNAA-YYVYEDLCSA-N 0 0 468.601 5.848 50 10 JKCARN CN(C)c1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000002184954 522132471 /nfs/dbraw/zinc/13/24/71/522132471.db2.gz ISRXXMPEQHPXHW-XSFVSMFZSA-N 0 0 496.419 5.808 50 10 JKCARN CN(C)c1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccco2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000008432298 522132818 /nfs/dbraw/zinc/13/28/18/522132818.db2.gz ROPPZINQYHJNAA-LRXRSFGMSA-N 0 0 468.601 5.848 50 10 JKCARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)c2cc3cc(Br)ccc3o2)cc1 ZINC000008846121 522171655 /nfs/dbraw/zinc/17/16/55/522171655.db2.gz SQJJHHZLOIJVBZ-HXUWFJFHSA-N 0 0 457.368 5.083 50 10 JKCARN COC(=O)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000004149931 522174425 /nfs/dbraw/zinc/17/44/25/522174425.db2.gz KGZGQCMXVIVEIS-VVZHRXSXSA-N 0 0 474.582 5.409 50 10 JKCARN CN(C)c1ccc(CNC(=O)c2ccc(-c3c(-c4ccc(F)cc4)ncn3C3CCCC3)o2)cc1 ZINC000065054996 522203059 /nfs/dbraw/zinc/20/30/59/522203059.db2.gz CQPDCPLAVYHAOL-UHFFFAOYSA-N 0 0 472.564 6.060 50 10 JKCARN CN(C)c1ccc([C@@H](CNC(=O)Nc2ccc(Cl)c(Cl)c2)N2CCc3ccccc32)cc1 ZINC000022418970 522241676 /nfs/dbraw/zinc/24/16/76/522241676.db2.gz VBPHEIOLVMCYBA-XMMPIXPASA-N 0 0 469.416 5.985 50 10 JKCARN CN(C)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 ZINC000006136000 522245859 /nfs/dbraw/zinc/24/58/59/522245859.db2.gz CBBPAFBHSFFNGC-UPVQGACJSA-N 0 0 466.354 5.897 50 10 JKCARN CN(C)c1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)NCc2ccccc2)CCCC4)cc1 ZINC000033040615 522253090 /nfs/dbraw/zinc/25/30/90/522253090.db2.gz SFNYNMAKGIDMAP-NDEPHWFRSA-N 0 0 496.680 6.298 50 10 JKCARN COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2 ZINC000006144592 522286666 /nfs/dbraw/zinc/28/66/66/522286666.db2.gz LQJTURQEFGILOO-FHAGJXEFSA-N 0 0 459.929 6.172 50 10 JKCARN CC[C@@H](C)c1ccc(OCCCOc2cccc(/C=C3\SC(=S)N(CC)C3=O)c2)cc1 ZINC000012349794 522429426 /nfs/dbraw/zinc/42/94/26/522429426.db2.gz ATNVMGQMFSILJN-CNGOPUHISA-N 0 0 455.645 6.269 50 10 JKCARN CC[C@@H](C)c1ccccc1OCCOc1ccc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc1OC ZINC000020236286 522436422 /nfs/dbraw/zinc/43/64/22/522436422.db2.gz FIQFFAMZRLGGPE-GLUCOOCRSA-N 0 0 475.545 5.117 50 10 JKCARN COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C ZINC000013943738 522866063 /nfs/dbraw/zinc/86/60/63/522866063.db2.gz PFGQUUPMYFQIRL-GRSHGNNSSA-N 0 0 461.389 5.730 50 10 JKCARN COC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)/C1=C\c1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000014009613 522866611 /nfs/dbraw/zinc/86/66/11/522866611.db2.gz MPDNJISKHXQQDN-ITYLOYPMSA-N 0 0 474.601 5.666 50 10 JKCARN COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000014009294 522868163 /nfs/dbraw/zinc/86/81/63/522868163.db2.gz XTLZWKAUAURZPE-UCQKPKSFSA-N 0 0 490.531 5.128 50 10 JKCARN COC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)cc2C)c1C ZINC000033330763 522871633 /nfs/dbraw/zinc/87/16/33/522871633.db2.gz XUTHHHSXNYCYAL-PCLIKHOPSA-N 0 0 454.570 5.897 50 10 JKCARN COC(=O)C1=CN(c2ccc(Oc3ccccc3)cc2)c2cc(Br)ccc2S1(=O)=O ZINC000064979272 522900455 /nfs/dbraw/zinc/90/04/55/522900455.db2.gz KKCLXFXHCDVYBS-UHFFFAOYSA-N 0 0 486.343 5.181 50 10 JKCARN COc1cc([C@H](Nc2ccccn2)c2ccc3cccnc3c2O)ccc1OCc1ccccc1 ZINC000036245366 522952048 /nfs/dbraw/zinc/95/20/48/522952048.db2.gz RCKDNASAROYDBO-MHZLTWQESA-N 0 0 463.537 6.125 50 10 JKCARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)N=C3SC=C(c4ccccc4)N3C2=N)o1 ZINC000033153891 522972420 /nfs/dbraw/zinc/97/24/20/522972420.db2.gz RRGFDEBCVYUIBE-GUOILJMFSA-N 0 0 472.482 5.168 50 10 JKCARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=S)N(c3cccc(C)c3)C2=O)o1 ZINC000013546288 522974015 /nfs/dbraw/zinc/97/40/15/522974015.db2.gz GVBCTNICICTMRM-UDWIEESQSA-N 0 0 452.513 5.578 50 10 JKCARN CC[C@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc21 ZINC000004283340 523029879 /nfs/dbraw/zinc/02/98/79/523029879.db2.gz BFGIHWNLHQPMKH-INIZCTEOSA-N 0 0 491.506 5.966 50 10 biogenic JKCARN COc1ccc(-c2ccc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)o2)cc1Cl ZINC000033153886 523127047 /nfs/dbraw/zinc/12/70/47/523127047.db2.gz FRAUMKYBCRCLKF-HACRSSKKSA-N 0 0 461.930 5.913 50 10 JKCARN COc1ccc(-c2ccc(CCC(=O)N[C@H]3CCCc4ccccc43)n2-c2ccc(SC)cc2)cc1 ZINC000025150808 523131008 /nfs/dbraw/zinc/13/10/08/523131008.db2.gz UFBVLCUZKWQRPR-LJAQVGFWSA-N 0 0 496.676 7.001 50 10 JKCARN COc1ccc(-c2ccc(CCC(=O)NCc3cccnc3)n2-c2ccc(SC)cc2)cc1 ZINC000023460635 523131168 /nfs/dbraw/zinc/13/11/68/523131168.db2.gz OKHYCCJZZZWYNL-UHFFFAOYSA-N 0 0 457.599 5.519 50 10 JKCARN COc1ccc(-c2cnc(SCC(=O)N3CCc4ccccc43)n2Cc2ccccc2)cc1 ZINC000044086288 523149510 /nfs/dbraw/zinc/14/95/10/523149510.db2.gz MBZIPOZIMJHXEY-UHFFFAOYSA-N 0 0 455.583 5.288 50 10 JKCARN COc1ccc(-c2cnc(SCC(=O)Nc3nc(C)cs3)n2Cc2ccccc2)cc1 ZINC000044086300 523150138 /nfs/dbraw/zinc/15/01/38/523150138.db2.gz QKCBMAUNWKCRKP-UHFFFAOYSA-N 0 0 450.589 5.103 50 10 JKCARN COc1ccc(-c2cnc(SCC(=O)Nc3cccc(Cl)c3)n2Cc2ccccc2)cc1 ZINC000044086294 523150490 /nfs/dbraw/zinc/15/04/90/523150490.db2.gz XRLFRZUHFOWCOR-UHFFFAOYSA-N 0 0 463.990 5.991 50 10 JKCARN COc1ccc(-c2cnc(SCC(=O)Nc3ccc(Cl)cc3)n2Cc2ccco2)cc1 ZINC000044086171 523150963 /nfs/dbraw/zinc/15/09/63/523150963.db2.gz MLLJTDUJKPKTJL-UHFFFAOYSA-N 0 0 453.951 5.584 50 10 JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)c(C)c1 ZINC000016193146 523240099 /nfs/dbraw/zinc/24/00/99/523240099.db2.gz UNPRGFXNJPTKIK-VSIOZEBNSA-N 0 0 491.638 5.237 50 10 JKCARN COCCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)C(C(=O)OC)=C1C ZINC000002075973 523272812 /nfs/dbraw/zinc/27/28/12/523272812.db2.gz JVPHZVQCWBOAKU-UNOMPAQXSA-N 0 0 477.388 5.110 50 10 JKCARN CCn1cc(/C=C(\NC(=O)c2ccccc2OC)C(=O)N2CCc3ccccc32)c2ccccc21 ZINC000020439075 523302443 /nfs/dbraw/zinc/30/24/43/523302443.db2.gz JCDRCVMGWZBMBD-MOHJPFBDSA-N 0 0 465.553 5.030 50 10 JKCARN COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)cc2)cc1 ZINC000016699718 523398656 /nfs/dbraw/zinc/39/86/56/523398656.db2.gz YCJQUCRFGHXRPO-DVKBPIKUSA-N 0 0 487.602 5.715 50 10 JKCARN COc1ccc(/C=C2/SC(=O)N(CCCCCC(=O)Nc3cccc(O)c3)C2=S)cc1 ZINC000006143097 523414033 /nfs/dbraw/zinc/41/40/33/523414033.db2.gz YWZLLBFPXJKATF-XSFVSMFZSA-N 0 0 456.589 5.437 50 10 JKCARN COc1ccc(/C=C2/SC(=S)N(C(C)C)C2=O)cc1COc1ccc(Cl)cc1Cl ZINC000020468891 523414267 /nfs/dbraw/zinc/41/42/67/523414267.db2.gz XHCOCVXPISLKLM-DJKKODMXSA-N 0 0 468.427 6.191 50 10 JKCARN COc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(OC)c1OC ZINC000016193071 523428219 /nfs/dbraw/zinc/42/82/19/523428219.db2.gz LRRWTIIDXXSDCF-NVNXTCNLSA-N 0 0 456.372 5.425 50 10 JKCARN COc1ccc(Br)cc1/C=C1\SC(=S)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000033399405 523491733 /nfs/dbraw/zinc/49/17/33/523491733.db2.gz ZROJOPKMQVWPQY-NVNXTCNLSA-N 0 0 474.323 5.882 50 10 JKCARN CN1C(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)C(=O)N(C)C1=O ZINC000006136033 523678119 /nfs/dbraw/zinc/67/81/19/523678119.db2.gz RLQYBRQJUPBGMB-UHFFFAOYSA-N 0 0 495.966 5.899 50 10 JKCARN CCc1cc(C)cc(OCCOc2ccc(Br)cc2/C=C2\SC(=S)N(C)C2=O)c1 ZINC000013942334 523786591 /nfs/dbraw/zinc/78/65/91/523786591.db2.gz FBRRWWQBDOBQFM-MOSHPQCFSA-N 0 0 492.460 5.609 50 10 JKCARN CCc1cc(C)cc(OCCOc2cccc(/C=C3\SC(=S)N(c4ccccc4)C3=O)c2)c1 ZINC000012463318 523786763 /nfs/dbraw/zinc/78/67/63/523786763.db2.gz XWJCVNUZKIKTAW-BWAHOGKJSA-N 0 0 475.635 6.421 50 10 JKCARN CCc1cc(C)cc(OCCOc2ccc(/C=C3\C(=N)N4N=C(C(C)C)SC4=NC3=O)cc2)c1 ZINC000033459209 523786916 /nfs/dbraw/zinc/78/69/16/523786916.db2.gz YAEQPFFZRQWYFG-XTOVRFJNSA-N 0 0 476.602 5.290 50 10 JKCARN CCc1cc(C)cc(OCCOc2ccc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)cc2)c1 ZINC000008453051 523786973 /nfs/dbraw/zinc/78/69/73/523786973.db2.gz YAEQPFFZRQWYFG-KLUMOMIWSA-N 0 0 476.602 5.290 50 10 JKCARN COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1[N+](=O)[O-])N2 ZINC000044676361 523843863 /nfs/dbraw/zinc/84/38/63/523843863.db2.gz FGEICFJXYMMLJN-MVYHEMRASA-N 0 0 491.569 5.539 50 10 JKCARN COc1ccc(CCN2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccncc3)SC2=S)cc1 ZINC000016736954 523943875 /nfs/dbraw/zinc/94/38/75/523943875.db2.gz SVGAPVHOLYQCKC-ULJHMMPZSA-N 0 0 498.633 5.387 50 10 JKCARN CC[C@H](C)N1C(=O)/C(=C/c2c(N[C@H](C)c3ccccc3)nc3ccc(C)cn3c2=O)SC1=S ZINC000016735104 523944673 /nfs/dbraw/zinc/94/46/73/523944673.db2.gz DYUREOUUIGOPPL-FQNYJXRJSA-N 0 0 478.643 5.176 50 10 JKCARN CC[C@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2nc3ccccc3s2)SC1=S ZINC000016729729 523945948 /nfs/dbraw/zinc/94/59/48/523945948.db2.gz CFXJTFARHCDWTB-HYTQYMIGSA-N 0 0 476.652 6.149 50 10 JKCARN CC[C@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2C)SC1=S ZINC000016805179 523946609 /nfs/dbraw/zinc/94/66/09/523946609.db2.gz DMVNNKZMYVPRGK-CPEHUTGBSA-N 0 0 463.628 5.856 50 10 JKCARN CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4F)c(Cl)c3)SC2=S)cc1 ZINC000012463532 523962349 /nfs/dbraw/zinc/96/23/49/523962349.db2.gz UTEDPXAUNOEJAA-UCQKPKSFSA-N 0 0 484.017 7.026 50 10 JKCARN CCc1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+](CC(C)C)CC(C)C)c3oc2C(F)(F)F)cc1 ZINC000019793034 524007954 /nfs/dbraw/zinc/00/79/54/524007954.db2.gz AMHHFPDVISQPMS-UHFFFAOYSA-N 0 0 491.550 6.986 50 10 JKCARN COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3[C@@H]3C=CC[C@@H]32)c1OC ZINC000036056884 524130792 /nfs/dbraw/zinc/13/07/92/524130792.db2.gz CEJPURLKVRROJN-UMTXDNHDSA-N 0 0 490.625 5.948 50 10 JKCARN Cc1ccc(C)c(OCCOc2ccc(/C=C3\C(=N)N4N=C(c5ccccc5)SC4=NC3=O)cc2)c1 ZINC000026680996 524180022 /nfs/dbraw/zinc/18/00/22/524180022.db2.gz XTUXOKLJNQZQBO-UREHTDJCSA-N 0 0 496.592 5.429 50 10 JKCARN COc1cccc([C@H]2[C@H](C(C)=O)N3c4cc(C)ccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1 ZINC000008918588 524188309 /nfs/dbraw/zinc/18/83/09/524188309.db2.gz FEPGBKGFZVWQCE-PVHODMMVSA-N 0 0 463.533 5.026 50 10 biogenic JKCARN COc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3N=C(c4ccccc4C)SC3=NC2=O)c1C ZINC000033702903 524300028 /nfs/dbraw/zinc/30/00/28/524300028.db2.gz OMUALDXSMNVTRB-ICALIKLASA-N 0 0 469.570 5.079 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)SC2=S)cc1Cl ZINC000013940329 524382538 /nfs/dbraw/zinc/38/25/38/524382538.db2.gz LTTRRXPIEYKNTL-JAIQZWGSSA-N 0 0 476.406 6.976 50 10 JKCARN COc1ccc(N2CCN(C(=O)CSc3c4cc(Cl)ccc4nc4c3CCCC4)CC2)cc1 ZINC000008596591 524411782 /nfs/dbraw/zinc/41/17/82/524411782.db2.gz ZLDNGVLQNBOOGY-UHFFFAOYSA-N 0 0 482.049 5.217 50 10 JKCARN COc1ccc(N2CCN(C(=O)Cc3c4ccccc4[nH]c3Sc3ccc(F)cc3)CC2)cc1 ZINC000033116256 524414724 /nfs/dbraw/zinc/41/47/24/524414724.db2.gz QRKYQHNXXBMJEG-UHFFFAOYSA-N 0 0 475.589 5.358 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3cc4c(-c5cccs5)nn(-c5ccccc5)c4n3C)CC2)cc1 ZINC000033277430 524419293 /nfs/dbraw/zinc/41/92/93/524419293.db2.gz DREDVDZFPHZDJI-UHFFFAOYSA-N 0 0 497.624 5.064 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3cc(-c4ccc(C)s4)nc4ccc(C)cc43)CC2)cc1 ZINC000020407688 524419343 /nfs/dbraw/zinc/41/93/43/524419343.db2.gz WRGOTUDQEVTXLQ-UHFFFAOYSA-N 0 0 457.599 5.551 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3ccc4c(c3)sc3nc(-c5ccc(C)cc5)cn43)CC2)cc1 ZINC000020490280 524420423 /nfs/dbraw/zinc/42/04/23/524420423.db2.gz PJSQXPKISNPUAY-UHFFFAOYSA-N 0 0 482.609 5.495 50 10 JKCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5ccc(C)cc5Cl)cc43)CC2)cc1 ZINC000065001994 524438607 /nfs/dbraw/zinc/43/86/07/524438607.db2.gz LGZKTOOQYCPDIB-UHFFFAOYSA-N 0 0 487.003 5.784 50 10 JKCARN COc1ccc(N2CCN3c4cc(Cl)ccc4C[C@]4(C(=O)N(c5ccccc5)N=C4C)[C@H]3C2)cc1 ZINC000036056319 524439571 /nfs/dbraw/zinc/43/95/71/524439571.db2.gz HPOGXLKBIXABFL-IXCJQBJRSA-N 0 0 487.003 5.009 50 10 biogenic JKCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)N[C@@H](C)c5ccccc5)cc43)CC2)cc1 ZINC000065001984 524439622 /nfs/dbraw/zinc/43/96/22/524439622.db2.gz OPKRLNIUBAKYJZ-NRFANRHFSA-N 0 0 466.585 5.061 50 10 JKCARN C[C@H]1CCc2oc3ccc(NS(=O)(=O)c4ccc5c(c4)C(=O)c4ccccc4C5=O)cc3c2C1 ZINC000006142780 524444874 /nfs/dbraw/zinc/44/48/74/524444874.db2.gz PLVVBWVVOPTIPI-HNNXBMFYSA-N 0 0 471.534 5.134 50 10 JKCARN Cc1cc(C)cc(OCCn2cccc2/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c1 ZINC000033157373 524450821 /nfs/dbraw/zinc/45/08/21/524450821.db2.gz FWIJBEFGTNPSFQ-SNCYIGMASA-N 0 0 468.582 5.488 50 10 JKCARN Cc1cc(C)cc(OCCOc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2Cl)c1 ZINC000020032311 524451040 /nfs/dbraw/zinc/45/10/40/524451040.db2.gz MZUKSVJNKARKQS-JLFKZYKSSA-N 0 0 453.951 5.192 50 10 JKCARN COc1ccccc1CNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1 ZINC000033031547 524482012 /nfs/dbraw/zinc/48/20/12/524482012.db2.gz QMBPLDQJKGBQNE-UHFFFAOYSA-N 0 0 450.582 6.352 50 10 JKCARN Cc1cccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(Br)cc3)SC2=S)c1C ZINC000012276161 524584488 /nfs/dbraw/zinc/58/44/88/524584488.db2.gz DWKPHGQMNJSIHW-UYRXBGFRSA-N 0 0 489.460 5.686 50 10 JKCARN COc1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S ZINC000008871686 524589166 /nfs/dbraw/zinc/58/91/66/524589166.db2.gz NBVKNRUKHAJSOX-AQTBWJFISA-N 0 0 491.432 5.078 50 10 JKCARN COc1ccccc1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1Cl)N2 ZINC000044676359 524643941 /nfs/dbraw/zinc/64/39/41/524643941.db2.gz ZVWNMHXVFZPFQG-UZEJHQAJSA-N 0 0 466.990 5.976 50 10 JKCARN COc1ccccc1OCCCn1c(C)c(/C=C2/C(=N)N3C=CSC3=NC2=O)c2ccccc21 ZINC000027572618 524672180 /nfs/dbraw/zinc/67/21/80/524672180.db2.gz FEZZZYWHNDVSTA-IPEMGORNSA-N 0 0 472.570 5.204 50 10 JKCARN COc1ccccc1OCCOc1ccccc1/C=C1\SC(=S)N(Cc2ccco2)C1=O ZINC000016267506 524677150 /nfs/dbraw/zinc/67/71/50/524677150.db2.gz ILCCQKQHFXHRLR-JCMHNJIXSA-N 0 0 467.568 5.147 50 10 JKCARN COc1ccc(Nc2cc(N3C[C@@H](C)O[C@H](C)C3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000002323602 524713627 /nfs/dbraw/zinc/71/36/27/524713627.db2.gz BTTDGFPIGQIHLD-HZPDHXFCSA-N 0 0 455.514 5.405 50 10 JKCARN Cc1cccc(OCCn2cc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c3ccccc32)c1 ZINC000013941884 524752133 /nfs/dbraw/zinc/75/21/33/524752133.db2.gz VBGHVAKODOYGCI-ONUIUJJFSA-N 0 0 484.646 6.430 50 10 JKCARN Cc1cccc(OCCOc2cccc(/C=C3/C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2)c1 ZINC000027549552 524752262 /nfs/dbraw/zinc/75/22/62/524752262.db2.gz RMQMOBFCXOCXQK-VHDUERLVSA-N 0 0 462.575 5.118 50 10 JKCARN Cc1ccc(N2C(=O)c3ccccc3C(=CNc3ccc4c(c3)C(=O)c3ccccc3C4=O)C2=O)c(C)c1 ZINC000016757167 524933436 /nfs/dbraw/zinc/93/34/36/524933436.db2.gz YAIMEGZXPJAXOH-PKAZHMFMSA-N 0 0 498.538 5.719 50 10 JKCARN COc1ccc(OCCCOc2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)cc2)cc1 ZINC000012285231 524949351 /nfs/dbraw/zinc/94/93/51/524949351.db2.gz WFDMCDKFXMTGCZ-BWAHOGKJSA-N 0 0 491.634 5.945 50 10 JKCARN COc1ccc(OCCOc2ccccc2)c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c1 ZINC000016212847 524963672 /nfs/dbraw/zinc/96/36/72/524963672.db2.gz BKKKTVBOKYWHCV-ULJHMMPZSA-N 0 0 477.607 5.554 50 10 JKCARN Cc1ccccc1OCC1=NN2C(=NC(=O)/C(=C/c3cccn3-c3ccc(Cl)cc3)C2=N)S1 ZINC000020210874 525281039 /nfs/dbraw/zinc/28/10/39/525281039.db2.gz FUMWJVFAZJZNLI-ADKREUBMSA-N 0 0 475.961 5.137 50 10 JKCARN Cc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(c5ccccc5C)SC4=NC3=O)cc2)cc1 ZINC000027549297 525425664 /nfs/dbraw/zinc/42/56/64/525425664.db2.gz ZQGMWRNSELRMSX-MBTLPQJVSA-N 0 0 496.592 5.429 50 10 JKCARN Cc1ccc(OCCOc2ccccc2)c(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c1 ZINC000022497154 525425702 /nfs/dbraw/zinc/42/57/02/525425702.db2.gz ALFGAOFBXBKZSF-JCMHNJIXSA-N 0 0 451.569 5.447 50 10 JKCARN Cc1ccc(OCCn2cccc2/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc1 ZINC000033157367 525427835 /nfs/dbraw/zinc/42/78/35/525427835.db2.gz DAIXWFIIKJXPFE-YRKOIEFQSA-N 0 0 454.555 5.180 50 10 JKCARN Cc1[nH]c2ccccc2c1CCNC=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000008846527 525445073 /nfs/dbraw/zinc/44/50/73/525445073.db2.gz GPYBCHQVUFQVBM-FOWTUZBSSA-N 0 0 469.492 5.067 50 10 JKCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(NCc3ccccc3)nc12 ZINC000016116004 525454060 /nfs/dbraw/zinc/45/40/60/525454060.db2.gz QBZIDLOHNUHXJM-JCMHNJIXSA-N 0 0 498.633 5.016 50 10 JKCARN COc1ccc2c(c1)S[C@@H](c1cccc(C(F)(F)F)c1)CCN2Cc1ccc2c(c1)OCO2 ZINC000014968573 525568734 /nfs/dbraw/zinc/56/87/34/525568734.db2.gz UFRNJBPOGXLSGS-HSZRJFAPSA-N 0 0 473.516 6.686 50 10 JKCARN COc1ccc2c(c1)S[C@H](c1ccccc1OC)CCN2Cc1cccc(OCCO)c1 ZINC000012248090 525572452 /nfs/dbraw/zinc/57/24/52/525572452.db2.gz JBFKARYVDHMFJO-VWLOTQADSA-N 0 0 451.588 5.319 50 10 JKCARN Cc1ccc(S(=O)(=O)Oc2cccc(/C=C3\SC(=S)N(c4ccccc4F)C3=O)c2)cc1 ZINC000016193223 525624873 /nfs/dbraw/zinc/62/48/73/525624873.db2.gz ZQJZSZACFSRFBN-STZFKDTASA-N 0 0 485.583 5.308 50 10 JKCARN Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=S)N(c4ccccc4)C3=O)cc2)cc1 ZINC000013940546 525626091 /nfs/dbraw/zinc/62/60/91/525626091.db2.gz OFZRSEHVMGWXQA-QNGOZBTKSA-N 0 0 467.593 5.169 50 10 JKCARN Cc1ccc(Sc2cc(NS(=O)(=O)c3ccc4ccccc4c3)c3ccccc3c2O)c(C)c1 ZINC000006142966 525670488 /nfs/dbraw/zinc/67/04/88/525670488.db2.gz LHIYQWGTTSFJBW-UHFFFAOYSA-N 0 0 485.630 7.267 50 10 JKCARN COc1cccc(-c2cc3c(n2-c2ccc(C(=O)N[C@@H](C)Cc4ccco4)cc2)CCCCC3)c1 ZINC000033114814 525712288 /nfs/dbraw/zinc/71/22/88/525712288.db2.gz RJDPHQCGDNARNE-NRFANRHFSA-N 0 0 468.597 6.376 50 10 JKCARN Cc1ccc(-c2cc3c(n2-c2ccc(C(=O)N[C@H](C)Cc4ccco4)cc2)CCCCC3)cc1 ZINC000033114849 525740723 /nfs/dbraw/zinc/74/07/23/525740723.db2.gz AJDRUECRRWDESA-JOCHJYFZSA-N 0 0 452.598 6.676 50 10 JKCARN Cc1ccc(-c2ccc(/C=C3\C(=N)N4N=C(c5ccccc5)SC4=NC3=O)o2)c(Br)c1 ZINC000016182888 525743220 /nfs/dbraw/zinc/74/32/20/525743220.db2.gz ZJJGXQPQBSYFGH-NFBUKIRSSA-N 0 0 491.370 5.685 50 10 JKCARN Cc1ccc(-c2ccc(/C=C3/SC(=S)N(c4cccc(Cl)c4)C3=O)o2)c(Br)c1 ZINC000015012176 525743368 /nfs/dbraw/zinc/74/33/68/525743368.db2.gz UAJPGBHBKSWFTG-YBFXNURJSA-N 0 0 490.831 7.077 50 10 JKCARN COc1cccc(CN(C)Cc2nnc(SCc3ccccc3C)n2-c2cccc(Cl)c2)c1O ZINC000014885616 525917881 /nfs/dbraw/zinc/91/78/81/525917881.db2.gz COOFTGQNHUFOSP-UHFFFAOYSA-N 0 0 495.048 5.868 50 10 JKCARN Cc1c2c(cc3c(-c4ccccc4)cc(=O)oc13)CN(c1ccc(OCc3ccccc3)cc1)CO2 ZINC000002158568 525933096 /nfs/dbraw/zinc/93/30/96/525933096.db2.gz MJVXJYOVBFRJQT-UHFFFAOYSA-N 0 0 475.544 6.704 50 10 biogenic JKCARN COc1cccc(CNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)c1OC ZINC000033031577 526004909 /nfs/dbraw/zinc/00/49/09/526004909.db2.gz DBWILQAOSFBGTF-UHFFFAOYSA-N 0 0 480.608 6.360 50 10 JKCARN Cc1cc(-c2csc(Nc3ccc(F)c(Cl)c3)n2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000002646963 526050538 /nfs/dbraw/zinc/05/05/38/526050538.db2.gz IZNMGNXOCDDTGW-UHFFFAOYSA-N 0 0 463.912 7.355 50 10 JKCARN Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)o1 ZINC000020238985 526066998 /nfs/dbraw/zinc/06/69/98/526066998.db2.gz BZPFTOHMICXQRT-GNMKNICSSA-N 0 0 471.498 5.025 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)c(C)n1-c1cccc2ccccc21 ZINC000033628887 526082253 /nfs/dbraw/zinc/08/22/53/526082253.db2.gz UUKUUUQHFFOKAH-BNLMHUEYSA-N 0 0 481.625 6.447 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c(C)n1-c1cc(Cl)cc(Cl)c1 ZINC000013768560 526082721 /nfs/dbraw/zinc/08/27/21/526082721.db2.gz YWMRNOGJOGVDQR-ZTKPQIJASA-N 0 0 493.419 6.705 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(C45CC6CC(CC(C6)C4)C5)SC3=NC2=O)c(C)n1-c1ccccc1 ZINC000033458110 526082818 /nfs/dbraw/zinc/08/28/18/526082818.db2.gz KRZJNVPXUHNRLG-RNIBFZJXSA-N 0 0 483.641 5.930 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000034721657 526082972 /nfs/dbraw/zinc/08/29/72/526082972.db2.gz LJYHQKYASURIOX-BPOWYZMYSA-N 0 0 489.601 5.743 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)c(C)n1-c1ccccc1 ZINC000004788605 526083273 /nfs/dbraw/zinc/08/32/73/526083273.db2.gz PWVOCGUHGOAPJD-TUKHXMGSSA-N 0 0 471.611 5.604 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)c(C)n1-c1cccc(F)c1 ZINC000033692476 526083360 /nfs/dbraw/zinc/08/33/60/526083360.db2.gz HCVFJDAAIAZCQT-CJSRDQHASA-N 0 0 489.601 5.743 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)c(C)n1-c1cccc(C)c1 ZINC000033546282 526083439 /nfs/dbraw/zinc/08/34/39/526083439.db2.gz LRYIBLISGFXSPD-HGMBWOCJSA-N 0 0 485.638 5.913 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)c(C)n1-c1ccc(C(C)C)cc1 ZINC000033735887 526083981 /nfs/dbraw/zinc/08/39/81/526083981.db2.gz ZJVNNWMXSSXJDG-MSYYJCCKSA-N 0 0 467.598 5.885 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)c(C)n1-c1cccc2ccccc21 ZINC000035190393 526084531 /nfs/dbraw/zinc/08/45/31/526084531.db2.gz FAWWJWFNIOQVFC-ZEAYLUBASA-N 0 0 489.604 6.109 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000033628447 526084654 /nfs/dbraw/zinc/08/46/54/526084654.db2.gz ZARXFKHPPOGXRB-HGMBWOCJSA-N 0 0 453.571 5.378 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000041107944 526086462 /nfs/dbraw/zinc/08/64/62/526086462.db2.gz RMNBFXAMKUGCHV-VHLAIDERSA-N 0 0 477.952 5.554 50 10 JKCARN Cc1cc(C=C2C(=O)NC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(C)c(Cl)c1 ZINC000033752725 526086678 /nfs/dbraw/zinc/08/66/78/526086678.db2.gz ZVIHCYQOEKNTOB-VXLYETTFSA-N 0 0 453.951 5.316 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)c(C)n1-c1cccc(C)c1C ZINC000013174845 526087971 /nfs/dbraw/zinc/08/79/71/526087971.db2.gz CJTLEWYOEWVWGY-QRPNVLAJSA-N 0 0 499.665 6.221 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)c(C)n1-c1cccc(F)c1 ZINC000013805574 526089449 /nfs/dbraw/zinc/08/94/49/526089449.db2.gz HCVFJDAAIAZCQT-AXZYZTBISA-N 0 0 489.601 5.743 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)c(C)n1-c1cccc(C)c1 ZINC000013805541 526089743 /nfs/dbraw/zinc/08/97/43/526089743.db2.gz LRYIBLISGFXSPD-BIRLBKGPSA-N 0 0 485.638 5.913 50 10 JKCARN Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1ccccc1C ZINC000013880831 526093626 /nfs/dbraw/zinc/09/36/26/526093626.db2.gz QQORIIRBAAAZGQ-UCQKPKSFSA-N 0 0 459.571 5.386 50 10 JKCARN C[C@H](c1ccccc1)N1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S ZINC000033579789 526096615 /nfs/dbraw/zinc/09/66/15/526096615.db2.gz TUQRIEFECMVKHI-WCIBBKAISA-N 0 0 485.609 6.641 50 10 JKCARN Cc1cc(Br)c2c(c1C)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)N2 ZINC000006193476 526152911 /nfs/dbraw/zinc/15/29/11/526152911.db2.gz UITANCGXHSZJNN-UMFSSWHCSA-N 0 0 494.860 8.125 50 10 JKCARN Cc1cc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000002629132 526203036 /nfs/dbraw/zinc/20/30/36/526203036.db2.gz LKMIAQXSUMBWRA-UHFFFAOYSA-N 0 0 497.982 5.426 50 10 JKCARN Cc1cc(C(=O)COC(=O)CCC(=O)c2cccs2)c(C)n1-c1ccc(Br)cc1 ZINC000002658747 526209604 /nfs/dbraw/zinc/20/96/04/526209604.db2.gz PIUNFGVECRWLBJ-UHFFFAOYSA-N 0 0 474.376 5.307 50 10 JKCARN Cc1cc(C(=O)COC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(C)n1-c1ccccc1F ZINC000014730503 526211656 /nfs/dbraw/zinc/21/16/56/526211656.db2.gz MGRRNRQQOAUFDW-UHFFFAOYSA-N 0 0 482.511 5.127 50 10 JKCARN Cc1cc(C(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)c(C)n1-c1ccccc1F ZINC000002651366 526213451 /nfs/dbraw/zinc/21/34/51/526213451.db2.gz HWAISSLHKUPVPU-UHFFFAOYSA-N 0 0 497.522 6.598 50 10 JKCARN COc1cccc(OCCOc2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)cc2)c1 ZINC000008915908 526234487 /nfs/dbraw/zinc/23/44/87/526234487.db2.gz MOPVBYGXPICKFS-JLPGSUDCSA-N 0 0 477.607 5.554 50 10 JKCARN Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(Cc3ccco3)C2=O)c1 ZINC000033316902 526256642 /nfs/dbraw/zinc/25/66/42/526256642.db2.gz NHRZDPNZYBCADS-OEAKJJBVSA-N 0 0 471.607 6.151 50 10 JKCARN O=C(C1=CN(c2cc(Cl)cc(Cl)c2)c2cc(Cl)ccc2S1(=O)=O)N1CCCC1 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10 JKCARN O=C(Oc1cccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c1)c1ccccc1Cl ZINC000002823570 526445132 /nfs/dbraw/zinc/44/51/32/526445132.db2.gz NLTIVKSZPUJYPU-STZFKDTASA-N 0 0 465.983 5.961 50 10 JKCARN O=C(c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1)N1CCN(c2ccccn2)CC1 ZINC000033031538 526655737 /nfs/dbraw/zinc/65/57/37/526655737.db2.gz WIPDBRMPSOYKPQ-UHFFFAOYSA-N 0 0 476.624 5.771 50 10 JKCARN N=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C(=O)N=C2SC(C34CC5CC(CC(C5)C3)C4)=NN21 ZINC000033458291 526836251 /nfs/dbraw/zinc/83/62/51/526836251.db2.gz NEPNCBFNCKYTHV-UBZYXAKASA-N 0 0 491.016 6.436 50 10 JKCARN N=C1/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N=C2SC(c3ccccc3)=NN21 ZINC000007018002 526836854 /nfs/dbraw/zinc/83/68/54/526836854.db2.gz SGTPSFNTSQMKRI-CVQSDPGXSA-N 0 0 456.502 5.072 50 10 JKCARN N=C1/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N=C2SC(c3ccccc3Cl)=NN21 ZINC000008493279 526837557 /nfs/dbraw/zinc/83/75/57/526837557.db2.gz KPXVNOHDQQVCKF-HFUGBDTNSA-N 0 0 499.404 6.405 50 10 JKCARN 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O=C1/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)SC(=S)N1Cc1ccccc1 ZINC000013940029 526939082 /nfs/dbraw/zinc/93/90/82/526939082.db2.gz SIVIEPDSZHAWPU-XKZIYDEJSA-N 0 0 480.542 5.714 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC(=S)N1Cc1ccccc1 ZINC000002302201 526939886 /nfs/dbraw/zinc/93/98/86/526939886.db2.gz AXLVUZKVVVANLN-ODLFYWEKSA-N 0 0 456.932 5.910 50 10 JKCARN Clc1ccc(/N=N/c2c(CN3CCOCC3)c(-c3ccccc3)[nH]c2-c2ccccc2)cc1 ZINC000022520906 526940210 /nfs/dbraw/zinc/94/02/10/526940210.db2.gz HVZPYLJNYRFINP-NVQSTNCTSA-N 0 0 456.977 7.250 50 10 JKCARN O=C1/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)SC(=S)N1c1ccc([N+](=O)[O-])cc1 ZINC000016383945 526940511 /nfs/dbraw/zinc/94/05/11/526940511.db2.gz TTZTZUBNJRNQTL-YVLHZVERSA-N 0 0 477.350 6.567 50 10 JKCARN O=C1/C(=C/c2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)SC(=S)N1Cc1ccccc1 ZINC000033293840 526940559 /nfs/dbraw/zinc/94/05/59/526940559.db2.gz MQDNIMMSWORRPR-JAIQZWGSSA-N 0 0 486.958 5.822 50 10 JKCARN 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/nfs/dbraw/zinc/03/28/31/554032831.db2.gz REKJHHGBPJOWRZ-UHFFFAOYSA-N 0 0 455.608 6.741 50 10 JKCARN O=C1/C(=C/c2cc(Sc3ccccc3)ccc2[N+](=O)[O-])SC(=S)N1c1ccccc1Cl ZINC000002093313 554036992 /nfs/dbraw/zinc/03/69/92/554036992.db2.gz IGERMESHMOJQOC-MOSHPQCFSA-N 0 0 485.011 6.805 50 10 JKCARN CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[N@@H+]2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1[O-] ZINC000002114769 554052898 /nfs/dbraw/zinc/05/28/98/554052898.db2.gz NTZFNDLXFGNPJK-YRVHBCJASA-N 0 0 488.653 6.738 50 10 biogenic JKCARN COc1ccc(-c2cc(=O)oc3c2ccc2c3CN(c3ccc(OCc4ccccc4)cc3)CO2)cc1 ZINC000002116571 554053693 /nfs/dbraw/zinc/05/36/93/554053693.db2.gz GQPZCKVSOGPQLO-UHFFFAOYSA-N 0 0 491.543 6.404 50 10 biogenic JKCARN O=C1/C(=C/c2ccc(F)c(Br)c2)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000002119817 554055080 /nfs/dbraw/zinc/05/50/80/554055080.db2.gz WPPJQULDWRJLAO-AUWJEWJLSA-N 0 0 462.287 6.013 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1ccc(F)cc1 ZINC000002124229 554057702 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Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c1 ZINC000002228049 554104077 /nfs/dbraw/zinc/10/40/77/554104077.db2.gz VNUXKDACDFDSMN-ITYLOYPMSA-N 0 0 495.673 6.600 50 10 JKCARN CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC)C2=O)cc1 ZINC000002246334 554111733 /nfs/dbraw/zinc/11/17/33/554111733.db2.gz ZCZQRSVIZHKIBE-ZHZULCJRSA-N 0 0 451.642 5.872 50 10 JKCARN Cc1ccc2nc(NCC(C)C)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(=O)n2c1 ZINC000002255076 554118030 /nfs/dbraw/zinc/11/80/30/554118030.db2.gz VSDIYDIQAMJFME-SYERDGIWSA-N 0 0 478.643 5.033 50 10 JKCARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C(C)C)C2=O)cc1Cl ZINC000002260420 554121444 /nfs/dbraw/zinc/12/14/44/554121444.db2.gz LJHSJKAFHWGMDG-HMAPJEAMSA-N 0 0 498.073 6.591 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C)C2=O)cc1Cl ZINC000002260373 554121490 /nfs/dbraw/zinc/12/14/90/554121490.db2.gz DAIUBTVHUZDMDV-UNOMPAQXSA-N 0 0 455.992 5.422 50 10 JKCARN CN(C)c1ccc([C@H](Nc2ccccc2)[P@](=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1 ZINC000002263556 554123528 /nfs/dbraw/zinc/12/35/28/554123528.db2.gz VXBXCIQBQFDUGO-BVGRYSDNSA-N 0 0 491.616 6.882 50 10 JKCARN CCOc1ccc(C2=C(C=C3SC(=S)NC3=O)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000002269811 554126510 /nfs/dbraw/zinc/12/65/10/554126510.db2.gz PHAYKRVRSAYQGZ-BCGDRIGESA-N 0 0 489.593 6.192 50 10 JKCARN CCOc1ccc(-c2c3c(c(-c4ccccc4)n2-c2ccc(C)cc2)C(=O)c2ccccc2C3=O)cc1 ZINC000002278663 554129970 /nfs/dbraw/zinc/12/99/70/554129970.db2.gz PSHSNDUFULUXFC-UHFFFAOYSA-N 0 0 483.567 7.294 50 10 JKCARN COC(=O)C1=C(c2ccccc2)S/C(=C2\c3cc(C)cc(C)c3NC(C)(C)C2=S)S1 ZINC000002284912 554132602 /nfs/dbraw/zinc/13/26/02/554132602.db2.gz QVNGECMRSGMOHQ-QJOMJCCJSA-N 0 0 453.654 6.568 50 10 JKCARN CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S ZINC000002286115 554132873 /nfs/dbraw/zinc/13/28/73/554132873.db2.gz BDJGLHPITRNGSX-ZHZULCJRSA-N 0 0 498.471 6.303 50 10 JKCARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1 ZINC000002288626 554134047 /nfs/dbraw/zinc/13/40/47/554134047.db2.gz TVCJHWHAJJNBQA-AUFPJITRSA-N 0 0 481.646 6.810 50 10 JKCARN CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2)SC1=S ZINC000002289524 554134391 /nfs/dbraw/zinc/13/43/91/554134391.db2.gz NMHHGXPIRIAXRD-ULJHMMPZSA-N 0 0 491.682 6.718 50 10 JKCARN Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(-c4ccccc4)cc3)C2=O)cc1 ZINC000002289674 554134408 /nfs/dbraw/zinc/13/44/08/554134408.db2.gz MWSACQALWADOML-HKOYGPOVSA-N 0 0 472.635 6.282 50 10 JKCARN COc1ccc(-c2c3c(c(-c4ccccc4)n2-c2ccc(C)cc2)C(=O)c2ccccc2C3=O)cc1 ZINC000002294832 554137080 /nfs/dbraw/zinc/13/70/80/554137080.db2.gz YXFHYTZNNMWVOC-UHFFFAOYSA-N 0 0 469.540 6.904 50 10 JKCARN O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000002295164 554137549 /nfs/dbraw/zinc/13/75/49/554137549.db2.gz QOINWNFJHCBOQS-JCMHNJIXSA-N 0 0 484.408 6.046 50 10 JKCARN CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCOCC3)=NC2=O)cc1 ZINC000002302546 554140053 /nfs/dbraw/zinc/14/00/53/554140053.db2.gz IPTIMESJHZOESC-HKOYGPOVSA-N 0 0 488.613 5.021 50 10 JKCARN CCOC(=O)[C@H]1CCCN(c2cc(Nc3ccc(C)cc3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000002303312 554140650 /nfs/dbraw/zinc/14/06/50/554140650.db2.gz SGWXUOKKXRAYNJ-SFHVURJKSA-N 0 0 481.552 5.871 50 10 JKCARN CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C(C)C)C2=O)cc1 ZINC000002303998 554140836 /nfs/dbraw/zinc/14/08/36/554140836.db2.gz PFALMQKZIJKTDS-HMAPJEAMSA-N 0 0 463.628 5.936 50 10 JKCARN Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C(C)C)C2=O)ccc1OC(C)C ZINC000002305774 554141869 /nfs/dbraw/zinc/14/18/69/554141869.db2.gz CJGNRSZYTVFHKB-UCQKPKSFSA-N 0 0 477.655 6.245 50 10 JKCARN Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)c1 ZINC000002306649 554142183 /nfs/dbraw/zinc/14/21/83/554142183.db2.gz YTWIFZSEPJTPEN-JLPGSUDCSA-N 0 0 473.667 6.690 50 10 JKCARN Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)ccc1OC(C)C ZINC000002309281 554143150 /nfs/dbraw/zinc/14/31/50/554143150.db2.gz WUAGPIIMRSPBFZ-OYKKKHCWSA-N 0 0 491.682 6.492 50 10 JKCARN CCCCOc1ccccc1/C=C1/SC(N2CCN(c3cccc(Cl)c3)CC2)=NC1=O ZINC000002310183 554143410 /nfs/dbraw/zinc/14/34/10/554143410.db2.gz UQSPGHJHDXCYNL-CJLVFECKSA-N 0 0 456.011 5.311 50 10 JKCARN O=C1N=C(N2CCN(c3cccc(Cl)c3)CC2)S/C1=C\c1ccccc1OCc1ccccc1 ZINC000002310720 554143498 /nfs/dbraw/zinc/14/34/98/554143498.db2.gz IKGRTVINUHOAHM-UQQQWYQISA-N 0 0 490.028 5.712 50 10 JKCARN CCOC(=O)[C@H]1CCCN(c2cc(Nc3ccccc3C)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000002323316 554148099 /nfs/dbraw/zinc/14/80/99/554148099.db2.gz XMQKKJLBXLUHSJ-SFHVURJKSA-N 0 0 481.552 5.871 50 10 JKCARN Cc1c2ccccc2oc1C(=O)Oc1ccc(/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000002329689 554150780 /nfs/dbraw/zinc/15/07/80/554150780.db2.gz RMSVAQYSSYMHRL-LANLRWRYSA-N 0 0 479.579 5.341 50 10 JKCARN O=C1/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC(=S)N1C[C@H]1CCCO1 ZINC000002350358 554161083 /nfs/dbraw/zinc/16/10/83/554161083.db2.gz CJZRPESTCOSZEY-ZXMBATIKSA-N 0 0 450.379 5.089 50 10 JKCARN CC(C)CCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(N(C)C)cc1 ZINC000002361876 554166204 /nfs/dbraw/zinc/16/62/04/554166204.db2.gz WBYHHIXWVPLYJG-XQJOSWFISA-N 0 0 479.605 6.596 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C(C)C)C2=O)c(C)c1 ZINC000002367692 554168533 /nfs/dbraw/zinc/16/85/33/554168533.db2.gz FAHYYNQVQFUDQN-HMAPJEAMSA-N 0 0 463.628 5.856 50 10 JKCARN CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2C)SC1=S ZINC000002368743 554169023 /nfs/dbraw/zinc/16/90/23/554169023.db2.gz RXQTVYOELJOQNH-JCMHNJIXSA-N 0 0 463.628 5.858 50 10 JKCARN CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)cc2)SC1=S ZINC000002368658 554169120 /nfs/dbraw/zinc/16/91/20/554169120.db2.gz AMCLRVRFLGYVTB-JLPGSUDCSA-N 0 0 491.682 6.575 50 10 JKCARN CCOC(=O)C1=C(c2ccccc2)S/C(=C2\c3ccccc3N(C(C)=O)C(C)(C)C2=S)S1 ZINC000002372205 554171300 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ZINC000002494280 554227915 /nfs/dbraw/zinc/22/79/15/554227915.db2.gz VEYJHGUYCADDGF-UHFFFAOYSA-N 0 0 452.514 5.018 50 10 JKCARN CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC)C2=O)c(C)c1 ZINC000002509384 554231437 /nfs/dbraw/zinc/23/14/37/554231437.db2.gz STDXSHALORRHIQ-ULJHMMPZSA-N 0 0 491.682 6.638 50 10 JKCARN O=C1C[C@H](c2ccccc2)Cc2c1cc(-c1ccc(Br)cc1)n2-c1cccc(Cl)c1 ZINC000002512761 554231814 /nfs/dbraw/zinc/23/18/14/554231814.db2.gz OQXSJOQECMUCBS-LJQANCHMSA-N 0 0 476.801 7.473 50 10 JKCARN CCOc1ccc(-n2c(-c3ccc(Br)cc3)cc3c2C[C@@H](c2ccccc2)CC3=O)cc1 ZINC000002512765 554232052 /nfs/dbraw/zinc/23/20/52/554232052.db2.gz GANHNGTUQSAUAP-OAQYLSRUSA-N 0 0 486.409 7.218 50 10 JKCARN O=C1C[C@H](c2ccccc2)Cc2c1cc(-c1ccc(Br)cc1)n2-c1ccc(CCO)cc1 ZINC000002512771 554232075 /nfs/dbraw/zinc/23/20/75/554232075.db2.gz DDNDKAQJEUAUKD-JOCHJYFZSA-N 0 0 486.409 6.354 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C(C)C)C2=O)cc1[N+](=O)[O-] ZINC000002533047 554233154 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HWKQWCQFLZMDBH-UHFFFAOYSA-N 0 0 454.309 5.567 50 10 JKCARN Cc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000008437693 554588413 /nfs/dbraw/zinc/58/84/13/554588413.db2.gz JADUXNXRVDRRNS-MTJSOVHGSA-N 0 0 485.378 6.232 50 10 JKCARN COC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)c2C)c1 ZINC000008438829 554589928 /nfs/dbraw/zinc/58/99/28/554589928.db2.gz GQFASORONNPHLT-BKUYFWCQSA-N 0 0 466.946 5.775 50 10 JKCARN O=S(=O)(Nc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12)c1ccccc1 ZINC000008438968 554590078 /nfs/dbraw/zinc/59/00/78/554590078.db2.gz YWKQAYXCVAARCZ-UHFFFAOYSA-N 0 0 464.593 6.107 50 10 JKCARN O=S(=O)(Nc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12)c1ccc(Cl)cc1 ZINC000008438970 554590125 /nfs/dbraw/zinc/59/01/25/554590125.db2.gz DSWANZLWCPACQV-UHFFFAOYSA-N 0 0 499.038 6.761 50 10 JKCARN Oc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN21 ZINC000008439906 554590798 /nfs/dbraw/zinc/59/07/98/554590798.db2.gz AIUAWDOZDBKOTF-OXJNMPFZSA-N 0 0 461.768 6.112 50 10 JKCARN O=C(COC(=O)c1ccc2c3c1[C@@H]1C=CC[C@H]1CN3C[C@H]1CC=C[C@H]21)c1ccc(-c2ccccc2)cc1 ZINC000008442653 554592316 /nfs/dbraw/zinc/59/23/16/554592316.db2.gz RPQFBESSZOJUTR-LGTXBLIGSA-N 0 0 487.599 6.546 50 10 JKCARN CC(=O)C1=NN(c2ccccc2)[C@H](c2ccc(N3CCOCC3)cc2)N1c1ccc(Cl)c(Cl)c1 ZINC000008442807 554592565 /nfs/dbraw/zinc/59/25/65/554592565.db2.gz USKJDBNRLJZYQR-AREMUKBSSA-N 0 0 495.410 5.758 50 10 JKCARN CN(C)c1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cccs2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000008444231 554593852 /nfs/dbraw/zinc/59/38/52/554593852.db2.gz MZVITIXQDDIEIF-HDQWXURESA-N 0 0 484.669 6.317 50 10 JKCARN Cc1ccccc1Cn1cc(/C=C2/C(=N)N3C(c4ccc(F)cc4)=CSC3=NC2=O)c2ccccc21 ZINC000008453506 554599219 /nfs/dbraw/zinc/59/92/19/554599219.db2.gz DTWDPAHFFQRMET-APXXKABGSA-N 0 0 492.579 6.441 50 10 JKCARN Cc1cccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(C(C)(C)C)cc2)N3)c1 ZINC000008454104 554599297 /nfs/dbraw/zinc/59/92/97/554599297.db2.gz STGXSXUEGXSUOR-BXTSTYNKSA-N 0 0 472.654 6.920 50 10 JKCARN Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(Cl)c(Cl)c2)N3)c(C)c1 ZINC000008454112 554599347 /nfs/dbraw/zinc/59/93/47/554599347.db2.gz SMXTYYBUVJOOSG-OUDXUNEISA-N 0 0 499.463 7.238 50 10 JKCARN Cc1cccc(C(=O)Oc2ccc(/C=C3\C(=O)N=C4SC(C5CCCCC5)=NN4C3=N)cc2)c1 ZINC000008495614 554600690 /nfs/dbraw/zinc/60/06/90/554600690.db2.gz XTEKMYIWOYUQIF-YIUBPJELSA-N 0 0 472.570 5.414 50 10 JKCARN CCc1ccc(OCCCOc2ccc(/C=C3/C(=N)N4C=C(C)SC4=NC3=O)cc2OC)cc1 ZINC000008495946 554600692 /nfs/dbraw/zinc/60/06/92/554600692.db2.gz DDBLWSOVUDGVLP-PAMLCIOASA-N 0 0 477.586 5.272 50 10 JKCARN N=C1/C(=C/c2cccc(OC(=O)c3ccc(F)cc3)c2)C(=O)N=C2SC(C3CCCCC3)=NN21 ZINC000008495587 554600708 /nfs/dbraw/zinc/60/07/08/554600708.db2.gz JIVIHYXHNHCTRD-ZHQLBJFMSA-N 0 0 476.533 5.244 50 10 JKCARN CCOc1cc(/C=C2/C(=N)N3C=C(C)SC3=NC2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000008496010 554600712 /nfs/dbraw/zinc/60/07/12/554600712.db2.gz QPOJJJYYSDFZQV-DTNFBPRUSA-N 0 0 477.586 5.327 50 10 JKCARN COc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)N=C2C)cc(I)c1OC(C)C ZINC000008496935 554600871 /nfs/dbraw/zinc/60/08/71/554600871.db2.gz JSEJWFWBAOZTOP-RQZCQDPDSA-N 0 0 494.304 5.032 50 10 JKCARN N=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000008739157 554640920 /nfs/dbraw/zinc/64/09/20/554640920.db2.gz QFAKLASARWJPSN-JJYAYZJSSA-N 0 0 471.969 6.223 50 10 JKCARN CCCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000008744472 554647816 /nfs/dbraw/zinc/64/78/16/554647816.db2.gz ASIGJLIWVBVUQX-LOYIFYEOSA-N 0 0 498.535 6.207 50 10 JKCARN O=C1/C(=C/c2cccc(OCc3ccccc3Cl)c2)SC(=S)N1c1cccc(Cl)c1 ZINC000008749060 554651651 /nfs/dbraw/zinc/65/16/51/554651651.db2.gz FXIQUWSKACAVCI-MTJSOVHGSA-N 0 0 472.418 6.978 50 10 JKCARN O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(Cl)c1Cl ZINC000008763421 554663431 /nfs/dbraw/zinc/66/34/31/554663431.db2.gz LXOYZEDLLINTCA-FOWTUZBSSA-N 0 0 485.483 6.455 50 10 JKCARN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)Nc2cccc3ccccc32)C1=O ZINC000008763479 554663699 /nfs/dbraw/zinc/66/36/99/554663699.db2.gz PEDILIBNJXZXFC-NRMSWXAWSA-N 0 0 472.635 6.406 50 10 JKCARN CCOc1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2ccc(CC)cc2)SC1=S ZINC000008764019 554664454 /nfs/dbraw/zinc/66/44/54/554664454.db2.gz NAFDERGABSQJCW-PGMHBOJBSA-N 0 0 454.617 5.268 50 10 JKCARN Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000008766294 554666767 /nfs/dbraw/zinc/66/67/67/554666767.db2.gz SUIPJSRCTMCCQO-PTGBLXJZSA-N 0 0 464.656 5.068 50 10 JKCARN CC(=O)N1N=C(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1ccc(N(C)C)cc1 ZINC000008774945 554673563 /nfs/dbraw/zinc/67/35/63/554673563.db2.gz IMHNNYAXGXMKKC-VWLOTQADSA-N 0 0 484.987 5.612 50 10 JKCARN CC(=O)N1N=C(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1ccccc1O ZINC000008774966 554673575 /nfs/dbraw/zinc/67/35/75/554673575.db2.gz ZXAJIIKOCKPCNU-JOCHJYFZSA-N 0 0 457.917 5.252 50 10 JKCARN Oc1ccc(Cl)cc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN21 ZINC000008809363 554687962 /nfs/dbraw/zinc/68/79/62/554687962.db2.gz RAKDZEAXRLIBMZ-DENIHFKCSA-N 0 0 455.739 6.050 50 10 JKCARN COc1ccccc1-c1cc(-c2ccccc2)c2c(N)c(C(=O)OCc3ccccc3)sc2n1 ZINC000008809739 554688913 /nfs/dbraw/zinc/68/89/13/554688913.db2.gz BXPCPVXNDRCPFM-UHFFFAOYSA-N 0 0 466.562 6.578 50 10 JKCARN Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1ccccc1F ZINC000008816257 554698069 /nfs/dbraw/zinc/69/80/69/554698069.db2.gz GOELOWSHSIJDAF-LPYMAVHISA-N 0 0 463.534 5.217 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C/c3cn(CCOc4ccc(C)cc4)c4ccccc34)C2=N)S1 ZINC000008818210 554701995 /nfs/dbraw/zinc/70/19/95/554701995.db2.gz PDWBUVYZZWZJME-ZJRBDENDSA-N 0 0 471.586 5.448 50 10 JKCARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc4ccccc43)C2=O)cc1OC ZINC000008819467 554704956 /nfs/dbraw/zinc/70/49/56/554704956.db2.gz BQXKMSSIBNFQFC-KQWNVCNZSA-N 0 0 492.622 5.477 50 10 JKCARN O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1nc(-c2ccccc2)cs1 ZINC000008820318 554707149 /nfs/dbraw/zinc/70/71/49/554707149.db2.gz LNOCCNKCBJSGAP-SFQUDFHCSA-N 0 0 455.586 5.023 50 10 JKCARN COc1ccc(CCN2C(=O)/C(=C\c3ccc(-c4cccc(Cl)c4)o3)SC2=S)cc1OC ZINC000008821418 554709536 /nfs/dbraw/zinc/70/95/36/554709536.db2.gz XUUSLOVZZOEVJJ-HYARGMPZSA-N 0 0 486.014 6.061 50 10 JKCARN CCC(=O)N(CC[C@@H](c1ccc(OC(C)C)cc1)c1ccccc1OC)Cc1ccc(N(C)C)cc1 ZINC000008836817 554737073 /nfs/dbraw/zinc/73/70/73/554737073.db2.gz AKFILMQBRLZLEO-NDEPHWFRSA-N 0 0 488.672 6.509 50 10 biogenic JKCARN CN(C)c1ccc(CN(Cc2ccco2)C(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1 ZINC000008846000 554744232 /nfs/dbraw/zinc/74/42/32/554744232.db2.gz JCQFTHTVBJSFKI-UHFFFAOYSA-N 0 0 493.032 5.924 50 10 JKCARN Oc1ccc(Br)cc1[C@@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1 ZINC000008854852 554750512 /nfs/dbraw/zinc/75/05/12/554750512.db2.gz FAMRSEXKWMWQPC-RUZDIDTESA-N 0 0 458.355 6.588 50 10 JKCARN COc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(Br)cc3)SC2=S)cc1 ZINC000008871688 554767638 /nfs/dbraw/zinc/76/76/38/554767638.db2.gz PLWDIAJJGZTYGN-AQTBWJFISA-N 0 0 491.432 5.078 50 10 JKCARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc43)c2)ccc1Cl ZINC000008871903 554767805 /nfs/dbraw/zinc/76/78/05/554767805.db2.gz ATTOFOOSAFCVMT-UHFFFAOYSA-N 0 0 470.890 5.280 50 10 JKCARN CCOc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc43)c(O)c3ccccc23)cc1 ZINC000008871909 554767877 /nfs/dbraw/zinc/76/78/77/554767877.db2.gz GJWONICYIWIJKF-UHFFFAOYSA-N 0 0 485.561 6.271 50 10 JKCARN COc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4Cl)o3)SC2=S)cc1 ZINC000008872055 554768117 /nfs/dbraw/zinc/76/81/17/554768117.db2.gz KDIXMTKKOHXWNO-YBFXNURJSA-N 0 0 462.379 6.668 50 10 JKCARN Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C=C2c2ccccc2)c1 ZINC000008872146 554768308 /nfs/dbraw/zinc/76/83/08/554768308.db2.gz LGPSRYGMHBKHRA-PXLXIMEGSA-N 0 0 486.398 8.342 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C=C(c2ccccc2)N1c1cccc(O)c1 ZINC000008872183 554768349 /nfs/dbraw/zinc/76/83/49/554768349.db2.gz JZZVALUDUBDRKK-HMMYKYKNSA-N 0 0 484.349 6.886 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C=C2c2ccccc2)cc1 ZINC000008872142 554768368 /nfs/dbraw/zinc/76/83/68/554768368.db2.gz CMPNENKBZHIGBJ-HMMYKYKNSA-N 0 0 488.370 7.733 50 10 JKCARN Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(Cl)cc2)C=C1c1ccccc1 ZINC000008872215 554768574 /nfs/dbraw/zinc/76/85/74/554768574.db2.gz SPDHFUQDPHRWLE-XMHGGMMESA-N 0 0 450.763 6.882 50 10 JKCARN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cc(C)n(-c2ccc(Cl)cc2)c1C ZINC000008872520 554768999 /nfs/dbraw/zinc/76/89/99/554768999.db2.gz OBNQIYZRRXYRQV-XKZIYDEJSA-N 0 0 450.922 5.213 50 10 JKCARN CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccc(OC)cc2OC)cc1 ZINC000008917735 554813266 /nfs/dbraw/zinc/81/32/66/554813266.db2.gz DCXHUDGOYLHMAO-MPYJOUPCSA-N 0 0 466.622 5.059 50 10 biogenic JKCARN CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(OC)cc2)cc1 ZINC000008918568 554815257 /nfs/dbraw/zinc/81/52/57/554815257.db2.gz SZGUWLDVMTURRF-FUIXUGOHSA-N 0 0 462.634 5.450 50 10 biogenic JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccc([C@@H](C)CC)cc4)cc3)C2=N)S1 ZINC000008922138 554819158 /nfs/dbraw/zinc/81/91/58/554819158.db2.gz XFFUQGCIMNYDFR-MGJMOVSDSA-N 0 0 476.602 5.687 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3cc(Cl)c(OCCOc4ccccc4C)c(OC)c3)C2=N)S1 ZINC000008983524 554847709 /nfs/dbraw/zinc/84/77/09/554847709.db2.gz BMKVSOGTMCAHDO-RTBIWORYSA-N 0 0 498.992 5.144 50 10 JKCARN Cc1ccc(OCCCOc2cccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c2)cc1 ZINC000008983426 554847756 /nfs/dbraw/zinc/84/77/56/554847756.db2.gz PEWDBDUCHBVOGH-BWAHOGKJSA-N 0 0 475.635 6.244 50 10 JKCARN CC(C)(c1ccccc1)c1ccc(OCCOc2ccc(C=C3SC(=S)NC3=O)cc2)cc1 ZINC000008983968 554847890 /nfs/dbraw/zinc/84/78/90/554847890.db2.gz FBHLMSCEYMHLCK-MOHJPFBDSA-N 0 0 475.635 5.959 50 10 JKCARN CCOc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=S)NC3=O)c2-c2ccccc2)cc1 ZINC000008997320 554858948 /nfs/dbraw/zinc/85/89/48/554858948.db2.gz XFGDBKFRBWWPRV-UHFFFAOYSA-N 0 0 493.588 5.965 50 10 JKCARN CCN(CC)c1ccc(NC=C2C(=O)N(c3ccccc3C)C(=S)N(c3ccccc3C)C2=O)cc1 ZINC000009008364 554862540 /nfs/dbraw/zinc/86/25/40/554862540.db2.gz PFJAORDKYHSOTI-UHFFFAOYSA-N 0 0 498.652 5.810 50 10 JKCARN CCCCn1c2ccccc2nc1NCc1cc(Br)cc(Br)c1O ZINC000009008936 554862978 /nfs/dbraw/zinc/86/29/78/554862978.db2.gz QFLUAXMDPGUTGF-UHFFFAOYSA-N 0 0 453.178 5.679 50 10 JKCARN O=[N+]([O-])c1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccccc4F)cc3[C@H]3C=CC[C@H]32)c1 ZINC000009010390 554863774 /nfs/dbraw/zinc/86/37/74/554863774.db2.gz NMPCNLTVYJUYKI-GLDPYIMESA-N 0 0 465.506 5.361 50 10 JKCARN O=[N+]([O-])c1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccccc4F)cc3[C@H]3C=CC[C@@H]32)c1 ZINC000009010388 554863828 /nfs/dbraw/zinc/86/38/28/554863828.db2.gz NMPCNLTVYJUYKI-JXQFQVJHSA-N 0 0 465.506 5.361 50 10 JKCARN CCOC(=O)[C@H]1CCCN(c2cc(Nc3ccc(OC)cc3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009015664 554865925 /nfs/dbraw/zinc/86/59/25/554865925.db2.gz COFPFXTVGQCWKI-KRWDZBQOSA-N 0 0 497.551 5.571 50 10 JKCARN CCOc1ccc(C2=CC(=O)c3c(C)oc(C)c3C(=O)C2=NNc2ccc(Br)cc2)cc1 ZINC000009033531 554867637 /nfs/dbraw/zinc/86/76/37/554867637.db2.gz BDZLPNUJGBIFPE-BYYHNAKLSA-N 0 0 493.357 7.359 50 10 biogenic JKCARN Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc12 ZINC000009041229 554869042 /nfs/dbraw/zinc/86/90/42/554869042.db2.gz XJBQFYMQBRYZIU-UHFFFAOYSA-N 0 0 463.518 5.423 50 10 JKCARN C[C@@H]1CCC[N@H+](Cc2c([O-])c(C[NH+]3CCC[C@H](C)C3)c3oc(-c4ccccc4)cc(=O)c3c2[O-])C1 ZINC000009043306 554869511 /nfs/dbraw/zinc/86/95/11/554869511.db2.gz XSJQHACBDRANOR-UXHICEINSA-N 0 0 476.617 5.335 50 10 biogenic JKCARN Cc1ccc(OCCCOc2cccc(/C=C3\SC(=S)N(c4ccccc4)C3=O)c2)cc1C ZINC000009057215 554876321 /nfs/dbraw/zinc/87/63/21/554876321.db2.gz ZGYKHSRKBXYVIQ-BWAHOGKJSA-N 0 0 475.635 6.557 50 10 JKCARN COc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C)cc4Br)o3)SC2=S)cc1 ZINC000009057094 554876336 /nfs/dbraw/zinc/87/63/36/554876336.db2.gz YSSDYDCAVIEKIK-UDWIEESQSA-N 0 0 486.412 6.432 50 10 JKCARN COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000009076115 554887396 /nfs/dbraw/zinc/88/73/96/554887396.db2.gz UWRQOBHLDFNQBV-FHAGJXEFSA-N 0 0 470.481 5.427 50 10 JKCARN CC(=O)[C@H]1[C@H](c2ccc(C)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000009087783 554889772 /nfs/dbraw/zinc/88/97/72/554889772.db2.gz QLFPNAWQGVLPOU-ZNZIZOMTSA-N 0 0 467.952 5.671 50 10 JKCARN CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCc1ccc(Cl)cc1Cl ZINC000009113136 554900417 /nfs/dbraw/zinc/90/04/17/554900417.db2.gz NHFZNNSRQKYTND-LPYMAVHISA-N 0 0 481.379 6.777 50 10 JKCARN Cc1cccc(C)c1N1CC(=O)N(c2ccc(Br)cc2)[C@H](c2ccc(N(C)C)cc2)C1=O ZINC000009129752 554928397 /nfs/dbraw/zinc/92/83/97/554928397.db2.gz XSOIXZGXTMGJER-RUZDIDTESA-N 0 0 492.417 5.253 50 10 JKCARN COc1ccccc1OCCCOc1c(Cl)cc(/C=C2/SC(=S)N(C)C2=O)cc1OC ZINC000009137295 554933136 /nfs/dbraw/zinc/93/31/36/554933136.db2.gz AKHJKSHHNUDBLG-CPNJWEJPSA-N 0 0 480.007 5.036 50 10 JKCARN CCOC(=O)c1cc(C)n(-c2ccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cc2)c1C ZINC000009153321 554942638 /nfs/dbraw/zinc/94/26/38/554942638.db2.gz RVIHNSCVWHBJSY-UHFFFAOYSA-N 0 0 480.008 5.195 50 10 JKCARN CCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3C[N@@H+]3CCCC[C@H]3C)c2=O)cc1 ZINC000009158305 554948114 /nfs/dbraw/zinc/94/81/14/554948114.db2.gz XGORKVVNUHPGHE-MRXNPFEDSA-N 0 0 451.519 5.150 50 10 biogenic JKCARN CCC(CC)C1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cc(Cl)ccc4Cl)c3C)C2=N)S1 ZINC000009158571 554948355 /nfs/dbraw/zinc/94/83/55/554948355.db2.gz RKXUIGFXSINPIV-PELVVCESSA-N 0 0 488.444 6.456 50 10 JKCARN CN(C)c1ccc(/C=C2/C(=N)N3N=C(CCC4CCCCC4)SC3=NC2=O)cc1Br ZINC000009159307 554949031 /nfs/dbraw/zinc/94/90/31/554949031.db2.gz DTNJJOIXCIQWCT-YXBAXSDQSA-N 0 0 488.455 5.495 50 10 JKCARN O=C(c1ccccc1)[C@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12 ZINC000009159632 554949308 /nfs/dbraw/zinc/94/93/08/554949308.db2.gz RGSOCVRCBMLVOG-HZFUHODCSA-N 0 0 482.539 5.398 50 10 JKCARN CCSC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc(Cl)c4C)c3C)C2=N)S1 ZINC000009161456 554950558 /nfs/dbraw/zinc/95/05/58/554950558.db2.gz DQIOEVRSTNKHDJ-HTYYESGYSA-N 0 0 458.012 5.386 50 10 JKCARN COc1cc(/C=C2/SC(=S)N([C@@H](C)c3ccccc3)C2=O)ccc1OC(=O)c1cccs1 ZINC000009183503 554955831 /nfs/dbraw/zinc/95/58/31/554955831.db2.gz MRVSEHDDVSSGTP-HBBMIWKISA-N 0 0 481.620 5.938 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(Cc4cccs4)SC3=NC2=O)c(C)n1-c1ccc2ccccc2c1 ZINC000009192004 554964483 /nfs/dbraw/zinc/96/44/83/554964483.db2.gz OGORIWPMIQRFPO-YNRWKYOSSA-N 0 0 495.633 6.171 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(c4cccc(C)c4)SC3=NC2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000009192286 554965104 /nfs/dbraw/zinc/96/51/04/554965104.db2.gz OUEYDPISRBBTGK-BDPOZWGGSA-N 0 0 473.989 5.723 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(COc4cccc(C)c4)SC3=NC2=O)c(C)n1-c1cc(C)ccc1C ZINC000009193099 554966353 /nfs/dbraw/zinc/96/63/53/554966353.db2.gz FWHZSHXZQYYBCM-ZHXICNOMSA-N 0 0 497.624 5.718 50 10 JKCARN CCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc5ccccc5c4)c3C)C2=N)S1 ZINC000009193473 554967400 /nfs/dbraw/zinc/96/74/00/554967400.db2.gz MYGXGUHYLDGSJO-ITCQOWKOSA-N 0 0 469.614 6.447 50 10 JKCARN CCC(CC)C1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(C)c(Cl)c4)c3C)C2=N)S1 ZINC000009193721 554967706 /nfs/dbraw/zinc/96/77/06/554967706.db2.gz BROVHMMMYDBYOM-QNCHGFICSA-N 0 0 468.026 6.111 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(Cc4cccs4)SC3=NC2=O)c(C)n1-c1cccc(C)c1 ZINC000009193709 554967712 /nfs/dbraw/zinc/96/77/12/554967712.db2.gz BIZFEOGHBPDKND-RLRFCYPDSA-N 0 0 459.600 5.326 50 10 JKCARN Cc1ccccc1N1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4Cl)o3)S2)CC1 ZINC000009209419 554978384 /nfs/dbraw/zinc/97/83/84/554978384.db2.gz SHMIGUIEIFTTBI-HZHRSRAPSA-N 0 0 498.435 6.354 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(c4ccccc4Cl)SC3=NC2=O)c(C)n1Cc1ccccc1 ZINC000009210684 554980209 /nfs/dbraw/zinc/98/02/09/554980209.db2.gz ANRRAAWAZGTHTF-HMCBYUHISA-N 0 0 473.989 5.474 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3ccc(-c4nc(COc5ccc(C)cc5)c(C)o4)cc3)CC2)cc1 ZINC000009211892 554981712 /nfs/dbraw/zinc/98/17/12/554981712.db2.gz UPEWHFIBBJGGTJ-UHFFFAOYSA-N 0 0 497.595 5.508 50 10 JKCARN Cc1cc(CNC(=O)Nc2ccc(Br)cc2F)c(C)n1-c1ccc(Cl)cc1 ZINC000009228595 555002789 /nfs/dbraw/zinc/00/27/89/555002789.db2.gz GUBWXWGMSSUIFP-UHFFFAOYSA-N 0 0 450.739 5.971 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000009232268 555004273 /nfs/dbraw/zinc/00/42/73/555004273.db2.gz FSNVEKHWOPCJAI-ZVHZXABRSA-N 0 0 496.053 6.950 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C\c3ccccc3OCc3ccccc3Cl)SC2=S)cc1C ZINC000009232245 555004281 /nfs/dbraw/zinc/00/42/81/555004281.db2.gz FHAVCVVPEGTRMQ-OEAKJJBVSA-N 0 0 466.027 6.942 50 10 JKCARN Cc1cc(/C=C2/SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000009232321 555004641 /nfs/dbraw/zinc/00/46/41/555004641.db2.gz CKDODHVZCFSRBE-KEBDBYFISA-N 0 0 477.413 6.946 50 10 JKCARN N=C1/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000009232495 555004767 /nfs/dbraw/zinc/00/47/67/555004767.db2.gz MIVMGKSAVJCKRS-JJYAYZJSSA-N 0 0 455.514 5.709 50 10 JKCARN O=C1/C(=C\c2cccc(OCc3ccccc3Cl)c2)SC(=S)N1c1ccc2c(c1)OCO2 ZINC000009232853 555005283 /nfs/dbraw/zinc/00/52/83/555005283.db2.gz ADWOYMPSKKOTID-SSDVNMTOSA-N 0 0 481.982 6.054 50 10 JKCARN Cc1cccc(N2CCN(C3=NC(=O)/C(=C\c4ccc(-c5cccc(C(F)(F)F)c5)o4)S3)CC2)c1 ZINC000009232894 555005561 /nfs/dbraw/zinc/00/55/61/555005561.db2.gz QNUYYOWEXFFADV-XQNSMLJCSA-N 0 0 497.542 6.066 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C\c3cccc(OCc4c(F)cccc4Cl)c3)SC2=S)cc1C ZINC000009233033 555005606 /nfs/dbraw/zinc/00/56/06/555005606.db2.gz UURDSDDWKNHSFK-YDZHTSKRSA-N 0 0 484.017 7.081 50 10 JKCARN Cc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000009233091 555005755 /nfs/dbraw/zinc/00/57/55/555005755.db2.gz HSDCFMMDPGWILA-HYARGMPZSA-N 0 0 468.047 6.219 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(CC(C)C)SC3=NC2=O)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000009233326 555006166 /nfs/dbraw/zinc/00/61/66/555006166.db2.gz OYIRVDUECZRYRG-UOSKESRZSA-N 0 0 457.962 5.552 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccccc4Cl)SC3=NC2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000009233909 555007129 /nfs/dbraw/zinc/00/71/29/555007129.db2.gz OZIQEYSGTDXQQF-VZHDZHPESA-N 0 0 488.016 6.032 50 10 JKCARN O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2Sc3ccccc3N21 ZINC000009237244 555012044 /nfs/dbraw/zinc/01/20/44/555012044.db2.gz NGZVFNSMCXKWOS-BRWNIOCJSA-N 0 0 487.580 6.039 50 10 JKCARN COc1ccc(/C=C2/C=C(c3ccccc3)N(c3ccccc3OC)C2=O)cc1Br ZINC000009262111 555036902 /nfs/dbraw/zinc/03/69/02/555036902.db2.gz SRGTZZNCPLYZNH-RGEXLXHISA-N 0 0 462.343 5.938 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccccc4Cl)SC3=NC2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000009273536 555045397 /nfs/dbraw/zinc/04/53/97/555045397.db2.gz ORGGMJGXFNOLRU-AEDFNUKKSA-N 0 0 494.407 6.068 50 10 JKCARN CC(=O)[C@H]1[C@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N12 ZINC000009273647 555045611 /nfs/dbraw/zinc/04/56/11/555045611.db2.gz CHRGOZMUFAEYQE-DSITVLBTSA-N 0 0 471.915 5.502 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(CC(C)C)SC3=NC2=O)c(C)n1-c1ccc(C)c(Cl)c1 ZINC000009273929 555046162 /nfs/dbraw/zinc/04/61/62/555046162.db2.gz XSIMVPBTKVCWQZ-SMESXNLSSA-N 0 0 453.999 5.721 50 10 JKCARN Cc1cc(C)cc(OCCCOc2ccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)cc2)c1 ZINC000009280150 555049446 /nfs/dbraw/zinc/04/94/46/555049446.db2.gz AYNCRTKHRPKYIQ-XIEYBQDHSA-N 0 0 475.635 6.557 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccccc4F)SC3=NC2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000009280953 555049782 /nfs/dbraw/zinc/04/97/82/555049782.db2.gz LUMMPNJEWVMHQU-AEDFNUKKSA-N 0 0 477.952 5.554 50 10 JKCARN COc1ccc([C@@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)c2ccc(C)cc2)cc1OC ZINC000009281309 555050578 /nfs/dbraw/zinc/05/05/78/555050578.db2.gz RRCIRSJIORLBHJ-NRFANRHFSA-N 0 0 450.922 5.363 50 10 JKCARN CC[C@@H](C)c1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(c5cccnc5)SC4=NC3=O)c2C)cc1 ZINC000009281987 555051656 /nfs/dbraw/zinc/05/16/56/555051656.db2.gz UXUQPYYLQCQFGZ-RWZBYALASA-N 0 0 482.613 5.670 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1ccc2ccccc2c1 ZINC000009282606 555052162 /nfs/dbraw/zinc/05/21/62/555052162.db2.gz KWIBKULNHVZWJD-DVELLGFNSA-N 0 0 465.538 5.508 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)c(C)n1-c1cccc(Cl)c1Cl ZINC000009282585 555052205 /nfs/dbraw/zinc/05/22/05/555052205.db2.gz GYIYUESYRZOHOB-JVWYAVPJSA-N 0 0 460.390 5.676 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)c(C)n1-c1cccc(Cl)c1C ZINC000009282788 555052650 /nfs/dbraw/zinc/05/26/50/555052650.db2.gz RTUXHIRPIJSOOK-KQHQIWRUSA-N 0 0 474.977 5.118 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3ccc(CSc4ccc(Cl)cc4)cc3)CC2)cc1 ZINC000009283516 555054867 /nfs/dbraw/zinc/05/48/67/555054867.db2.gz NFMOGDWCPMGYIF-UHFFFAOYSA-N 0 0 453.007 5.603 50 10 JKCARN CCN(CC)c1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccc(Cl)cc2)cc1 ZINC000009288904 555062925 /nfs/dbraw/zinc/06/29/25/555062925.db2.gz GNABEEAIZSGYOQ-UHFFFAOYSA-N 0 0 460.969 5.140 50 10 JKCARN 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C[C@H]1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)C1 ZINC000009406179 555166055 /nfs/dbraw/zinc/16/60/55/555166055.db2.gz YEEATPUPOJZTEM-FQEVSTJZSA-N 0 0 464.565 5.928 50 10 JKCARN CCOc1ccc(CNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCC4)cc2)cc1 ZINC000009406163 555166057 /nfs/dbraw/zinc/16/60/57/555166057.db2.gz OANNJFUTECENCX-UHFFFAOYSA-N 0 0 450.582 6.352 50 10 JKCARN CCN(CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1)c1cccc(C)c1 ZINC000009406134 555166072 /nfs/dbraw/zinc/16/60/72/555166072.db2.gz PQZHKCAJFQCXCJ-UHFFFAOYSA-N 0 0 491.679 6.978 50 10 JKCARN COc1ccc(CCNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CC[C@H](C)C4)cc2)cc1OC ZINC000009406171 555166078 /nfs/dbraw/zinc/16/60/78/555166078.db2.gz TXIGROQSXDHQMY-QFIPXVFZSA-N 0 0 494.635 6.259 50 10 biogenic JKCARN COc1cccc(CNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CC[C@H](C)C4)cc2)c1 ZINC000009406185 555166267 /nfs/dbraw/zinc/16/62/67/555166267.db2.gz LYZSHQPVGLCVRR-NRFANRHFSA-N 0 0 450.582 6.208 50 10 JKCARN CCOc1ccc(/C=C2\C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(C)cc2)cc1 ZINC000009425726 555190609 /nfs/dbraw/zinc/19/06/09/555190609.db2.gz XITWCYQPYPCIMC-JWGURIENSA-N 0 0 485.634 6.582 50 10 JKCARN CCCCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000009427703 555193005 /nfs/dbraw/zinc/19/30/05/555193005.db2.gz HUUAASMPVVZRKT-VLRJIAOHSA-N 0 0 498.718 5.267 50 10 JKCARN CCCCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000009427702 555193021 /nfs/dbraw/zinc/19/30/21/555193021.db2.gz HUUAASMPVVZRKT-DTKRNKINSA-N 0 0 498.718 5.267 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3cn(CCCOc4ccccc4C)c4ccccc34)C2=N)S1 ZINC000009434512 555205462 /nfs/dbraw/zinc/20/54/62/555205462.db2.gz XCOITJDJTSCLSL-NZAISQPBSA-N 0 0 485.613 5.838 50 10 JKCARN CCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)/C1=C\c1cc(C)n(-c2cccc(C)c2)c1C ZINC000009434429 555205485 /nfs/dbraw/zinc/20/54/85/555205485.db2.gz PPJVCUSZNPKKBH-PKAZHMFMSA-N 0 0 468.597 6.287 50 10 JKCARN O=C(Nc1ccc(NC(=O)c2ccc(F)cc2)c2c1C(=O)c1ccccc1C2=O)c1ccc(F)cc1 ZINC000009443440 555216007 /nfs/dbraw/zinc/21/60/07/555216007.db2.gz NRWKBMIBLNPLKY-UHFFFAOYSA-N 0 0 482.442 5.245 50 10 JKCARN O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)N(Cc1ccccc1)c1ccccc1 ZINC000009444390 555217597 /nfs/dbraw/zinc/21/75/97/555217597.db2.gz WQLCHOVVCBMUTO-XSFVSMFZSA-N 0 0 450.610 5.183 50 10 JKCARN CC(C)(C)C(=O)[C@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2c3ccccc3C=NN12 ZINC000009461626 555229465 /nfs/dbraw/zinc/22/94/65/555229465.db2.gz RMYVOXOQERDGFV-ISJGIBHGSA-N 0 0 462.549 5.224 50 10 JKCARN CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)cc1 ZINC000009462067 555230700 /nfs/dbraw/zinc/23/07/00/555230700.db2.gz YYNJTMHYNWZVNJ-HMAPJEAMSA-N 0 0 479.696 6.509 50 10 JKCARN Cc1cccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(c5cccs5)SC4=NC3=O)cc2)c1 ZINC000009463501 555233809 /nfs/dbraw/zinc/23/38/09/555233809.db2.gz IRBKEDXDHXUXCH-ARJKYRGMSA-N 0 0 488.594 5.182 50 10 JKCARN COc1ccc(-c2nnc(S[C@H](C)C(=O)c3cc(C)n(-c4ccccc4)c3C)o2)c(OC)c1 ZINC000009464440 555236538 /nfs/dbraw/zinc/23/65/38/555236538.db2.gz QNZFIDIDINCKSN-QGZVFWFLSA-N 0 0 463.559 5.525 50 10 JKCARN CCCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2 ZINC000009478040 555259719 /nfs/dbraw/zinc/25/97/19/555259719.db2.gz CSMNOQHFKOPPHU-VHSZZVNMSA-N 0 0 487.983 6.953 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3cccnc3SCc3ccc(Br)cc3)CC2)cc1 ZINC000009490789 555266846 /nfs/dbraw/zinc/26/68/46/555266846.db2.gz HEJRAVGIWUBGCE-UHFFFAOYSA-N 0 0 498.446 5.107 50 10 JKCARN CCC(CC)C1=NN2C(=NC(=O)/C(=C/c3ccc(OCCOc4ccc(OC)cc4)cc3)C2=N)S1 ZINC000009501647 555286167 /nfs/dbraw/zinc/28/61/67/555286167.db2.gz SGUYYBNZDMFALU-JRNAOYQWSA-N 0 0 492.601 5.208 50 10 JKCARN CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCCOc1ccc(C)cc1C ZINC000009510927 555300382 /nfs/dbraw/zinc/30/03/82/555300382.db2.gz SJBPZEMNHVPQSE-XIEYBQDHSA-N 0 0 470.569 5.966 50 10 JKCARN Cc1cc(C)cc(OCCCOc2cccc(/C=C3\SC(=S)N(c4ccccc4)C3=O)c2)c1 ZINC000009510841 555300398 /nfs/dbraw/zinc/30/03/98/555300398.db2.gz QAPBMTAIBTWBJQ-BWAHOGKJSA-N 0 0 475.635 6.557 50 10 JKCARN CN(C)c1ccc(CNC(=O)c2ccc(CN(Cc3ccccc3)C(=O)Nc3ccccc3)o2)cc1 ZINC000009527221 555320730 /nfs/dbraw/zinc/32/07/30/555320730.db2.gz YHHXWDNQCXINCQ-UHFFFAOYSA-N 0 0 482.584 5.510 50 10 JKCARN Cc1cccc(-c2nc3ccc(C(=O)NCc4ccc(N(C)C)cc4)cc3nc2-c2cccc(C)c2)c1 ZINC000009529802 555324188 /nfs/dbraw/zinc/32/41/88/555324188.db2.gz MSOBJRVBFBLLLM-UHFFFAOYSA-N 0 0 486.619 6.577 50 10 JKCARN COc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)cc1 ZINC000009531160 555326090 /nfs/dbraw/zinc/32/60/90/555326090.db2.gz UBESSIMVNVEGBS-UHFFFAOYSA-N 0 0 496.014 6.076 50 10 JKCARN COc1ccc([C@H]2N=C(c3ccc(C)cc3)C[C@H](c3ccccc3O)N2)cc1Br ZINC000009542832 555334616 /nfs/dbraw/zinc/33/46/16/555334616.db2.gz SNAQMBUAZIMIFB-QPPBQGQZSA-N 0 0 451.364 5.694 50 10 JKCARN CCCCCC[C@@]1(C)N=C(c2ccc3c(c2)OCO3)C[C@@H](c2cc(Br)ccc2O)N1 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YYYSHEWIVSXZFA-SXGWCWSVSA-N 0 0 450.925 5.061 50 10 JKCARN CCn1c(=O)c2cc(Br)ccc2nc1SCC(=O)c1cc(C)n(-c2ccccc2)c1C ZINC000013141934 555340083 /nfs/dbraw/zinc/34/00/83/555340083.db2.gz VIHCBIFVAQPCGA-UHFFFAOYSA-N 0 0 496.430 5.561 50 10 JKCARN COc1ccc(-n2c(C)cc(C(=O)COC(=O)c3c4c(nc5ccccc53)CCC4)c2C)cc1 ZINC000013141932 555340179 /nfs/dbraw/zinc/34/01/79/555340179.db2.gz AZTGGMJUTSIBGV-UHFFFAOYSA-N 0 0 454.526 5.179 50 10 JKCARN Cc1cc(C(=O)COC(=O)c2c3ccccc3nc3c2C[C@H](C)CC3)c(C)n1-c1ccc2c(c1)OCO2 ZINC000013141966 555340527 /nfs/dbraw/zinc/34/05/27/555340527.db2.gz BGFRURCSXCDWQS-QGZVFWFLSA-N 0 0 496.563 5.536 50 10 JKCARN CCCCCSc1nnc2c(n1)O[C@H](c1ccc(O)c(O)c1)Nc1ccc(Br)cc1-2 ZINC000009546443 555341917 /nfs/dbraw/zinc/34/19/17/555341917.db2.gz BZOYEZGOJGVOAU-LJQANCHMSA-N 0 0 489.395 5.498 50 10 JKCARN Nc1ccc(Cc2nc3cc(Cc4ccc5[nH]c(Cc6ccc(N)cc6)nc5c4)ccc3[nH]2)cc1 ZINC000009546459 555342013 /nfs/dbraw/zinc/34/20/13/555342013.db2.gz NBKUOQQSIMHZAK-UHFFFAOYSA-N 0 0 458.569 5.376 50 10 JKCARN Cc1c(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)c2cc(C)ccc2n1Cc1ccc(Cl)c(Cl)c1 ZINC000009635704 555343094 /nfs/dbraw/zinc/34/30/94/555343094.db2.gz KFSAKHLIYWXTBX-JDEOPTGGSA-N 0 0 496.423 6.252 50 10 JKCARN Cc1cc(C(=S)N2CCOCC2)c(C)n1-c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000009635940 555343549 /nfs/dbraw/zinc/34/35/49/555343549.db2.gz ZZCDIJFZIKTSAJ-UHFFFAOYSA-N 0 0 489.424 5.628 50 10 JKCARN Cc1cc(C(=O)CSC(c2ccccc2)c2ccccc2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000013145776 555343556 /nfs/dbraw/zinc/34/35/56/555343556.db2.gz IOYBVWLIZOMIJO-UHFFFAOYSA-N 0 0 477.576 7.401 50 10 JKCARN COc1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(Br)cc3)c2C)cc(OC)c1C ZINC000013146184 555344640 /nfs/dbraw/zinc/34/46/40/555344640.db2.gz UYHOSSQDVFAABX-UHFFFAOYSA-N 0 0 486.362 5.222 50 10 JKCARN Cc1cc(C(=O)COC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c(C)n1-c1ccc2c(c1)OCO2 ZINC000013146245 555345011 /nfs/dbraw/zinc/34/50/11/555345011.db2.gz MGQNZCPFNLLZRM-UHFFFAOYSA-N 0 0 488.515 5.409 50 10 JKCARN COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)C3c4ccccc4Oc4ccccc43)c2C)cc1 ZINC000013147708 555347048 /nfs/dbraw/zinc/34/70/48/555347048.db2.gz RZXMRGOHTDZIOK-UHFFFAOYSA-N 0 0 495.531 5.544 50 10 JKCARN O=C(c1ccccc1)c1cc(Cl)ccc1Nc1c2[nH]cccc-2c(=O)n1Cc1cccs1 ZINC000009638478 555347268 /nfs/dbraw/zinc/34/72/68/555347268.db2.gz WZUOSCJTTQABIU-XMMPIXPASA-N 0 0 459.958 5.794 50 10 JKCARN Cc1cccc(OCCCOc2cccc(/C=C3\SC(=S)N(c4ccccc4)C3=O)c2)c1C ZINC000009553371 555349295 /nfs/dbraw/zinc/34/92/95/555349295.db2.gz BGMBGLGGPRVCRL-BWAHOGKJSA-N 0 0 475.635 6.557 50 10 JKCARN N=C1/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N=C2SC(COc3ccccc3)=NN21 ZINC000009553405 555349736 /nfs/dbraw/zinc/34/97/36/555349736.db2.gz RYVZGRCRJWADSS-JJYAYZJSSA-N 0 0 486.528 5.103 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000009553920 555350344 /nfs/dbraw/zinc/35/03/44/555350344.db2.gz JFBMQWAFSCMSMF-XSBGCYDXSA-N 0 0 496.976 5.233 50 10 JKCARN CCOc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCCOc1ccc([C@H](C)CC)cc1 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CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C(=O)OC)c1C ZINC000013286410 555372409 /nfs/dbraw/zinc/37/24/09/555372409.db2.gz SVUMMRKVDLGJKE-ULJHMMPZSA-N 0 0 484.552 5.148 50 10 JKCARN Cc1cc(C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)o2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009586861 555397826 /nfs/dbraw/zinc/39/78/26/555397826.db2.gz BNECFIAQAQQJPC-UHFFFAOYSA-N 0 0 499.495 5.449 50 10 JKCARN Cc1cccc(OCCCn2cc(/C=C3/C(=N)N4C=CSC4=NC3=O)c3ccccc32)c1C ZINC000009679311 555405296 /nfs/dbraw/zinc/40/52/96/555405296.db2.gz LFGMFRULQWHLFH-QGNOBFDASA-N 0 0 456.571 5.504 50 10 JKCARN Ic1ccccc1/N=N/c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 ZINC000009680322 555408199 /nfs/dbraw/zinc/40/81/99/555408199.db2.gz VLVSOFZEYGPKRJ-OCEACIFDSA-N 0 0 450.283 6.764 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3CSc3nc(C)cs3)CC2)cc1 ZINC000009596653 555413150 /nfs/dbraw/zinc/41/31/50/555413150.db2.gz RDHHFSYLGLQFIF-UHFFFAOYSA-N 0 0 479.627 5.461 50 10 JKCARN CC[C@@H](C)c1ccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=S)N(CC)C2=O)cc1 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COc1cc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000009805345 555517266 /nfs/dbraw/zinc/51/72/66/555517266.db2.gz GOJBANNNKXVKPL-JLPGSUDCSA-N 0 0 495.597 6.006 50 10 JKCARN Cc1cc(CSc2ccccc2)cc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@H]21 ZINC000009805655 555517880 /nfs/dbraw/zinc/51/78/80/555517880.db2.gz WSZIGHCIPKJXTR-UZINWLIJSA-N 0 0 452.450 8.421 50 10 JKCARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC)C2=O)cc1C ZINC000019879170 555524867 /nfs/dbraw/zinc/52/48/67/555524867.db2.gz VCZMLFJQWBKQLU-XQNSMLJCSA-N 0 0 477.655 6.248 50 10 JKCARN CCOc1ccc(N2C(=O)/C(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)SC2=S)cc1 ZINC000013590935 555525106 /nfs/dbraw/zinc/52/51/06/555525106.db2.gz ZITGYYVTLXSHOW-DEDYPNTBSA-N 0 0 475.513 6.770 50 10 JKCARN O=C1/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC(=S)N1C[C@@H]1CCCO1 ZINC000013590972 555525169 /nfs/dbraw/zinc/52/51/69/555525169.db2.gz CJZRPESTCOSZEY-ADFUCPMPSA-N 0 0 450.379 5.089 50 10 JKCARN Oc1ccc(Br)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN21 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/nfs/dbraw/zinc/54/45/62/555544562.db2.gz BUDOMHCPDYLHMO-OBTVHEKISA-N 0 0 460.599 5.939 50 10 JKCARN COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000013635250 555544714 /nfs/dbraw/zinc/54/47/14/555544714.db2.gz BUDOMHCPDYLHMO-KHVXQDHOSA-N 0 0 460.599 5.939 50 10 JKCARN COc1cccc(OCCOc2ccc(C)cc2/C=C2\SC(=S)N(c3ccccc3F)C2=O)c1 ZINC000009849392 555551481 /nfs/dbraw/zinc/55/14/81/555551481.db2.gz AOPCSYWGTACJDY-IWIPYMOSSA-N 0 0 495.597 6.006 50 10 JKCARN O=C1/C(=C/c2ccccc2OCc2c(F)cccc2Cl)SC(=S)N1Cc1ccco1 ZINC000009849595 555551793 /nfs/dbraw/zinc/55/17/93/555551793.db2.gz WBYDZBPXGOCYBU-JAIQZWGSSA-N 0 0 459.951 6.053 50 10 JKCARN N=C1/C(=C\c2ccc(-c3cc(Cl)cc(Cl)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000019997405 555577437 /nfs/dbraw/zinc/57/74/37/555577437.db2.gz DJPBSKYZNHLQEO-KQHQIWRUSA-N 0 0 466.349 6.558 50 10 JKCARN CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000013689155 555582593 /nfs/dbraw/zinc/58/25/93/555582593.db2.gz LWSNGICDAQQZIG-NSQMGQQPSA-N 0 0 496.614 7.157 50 10 JKCARN CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C(C)C)C2=O)cc1 ZINC000013714641 555591978 /nfs/dbraw/zinc/59/19/78/555591978.db2.gz UIWXRODBYXJJDO-STZFKDTASA-N 0 0 465.669 6.261 50 10 JKCARN Cc1ccc(COc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2Br)cc1 ZINC000020032353 555607376 /nfs/dbraw/zinc/60/73/76/555607376.db2.gz NQWDWZKUTPSYGX-HRIUQOHOSA-N 0 0 454.349 5.113 50 10 JKCARN Cc1cccc(OCCCOc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2Br)c1 ZINC000020032503 555607379 /nfs/dbraw/zinc/60/73/79/555607379.db2.gz IFJRKQZMIPCQKG-LCQIMXFNSA-N 0 0 498.402 5.382 50 10 JKCARN COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3[C@@H]3C=CC[C@H]32)c1OC ZINC000020033711 555609284 /nfs/dbraw/zinc/60/92/84/555609284.db2.gz CEJPURLKVRROJN-VHFRWLAGSA-N 0 0 490.625 5.948 50 10 JKCARN CCN1c2ccccc2SC1=Cc1sc2cc(Cl)ccc2[n+]1CCCS(=O)(=O)[O-] ZINC000020037579 555611616 /nfs/dbraw/zinc/61/16/16/555611616.db2.gz ZMDPASVQZGTMIS-UHFFFAOYSA-O 0 0 468.045 5.051 50 10 JKCARN CC[n+]1c(/C=C2\Sc3cc(Cl)ccc3N2CCCS(=O)(=O)[O-])ccc2cc(C)ccc21 ZINC000020037596 555611805 /nfs/dbraw/zinc/61/18/05/555611805.db2.gz XENPVNKPFAYRFW-UHFFFAOYSA-O 0 0 476.043 5.298 50 10 JKCARN Cc1cc(/C=C2\C(=N)N3N=C(SCc4ccccc4)SC3=NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000013758604 555611839 /nfs/dbraw/zinc/61/18/39/555611839.db2.gz VBUKNKJWZVQDRL-BDPOZWGGSA-N 0 0 489.601 5.743 50 10 JKCARN COc1cc(/C=C2/SC(=S)N([C@@H](C)c3ccccc3)C2=O)ccc1OC(=O)c1ccccc1 ZINC000013765869 555613113 /nfs/dbraw/zinc/61/31/13/555613113.db2.gz FTSIRSCEVIOCHL-CSUZIONRSA-N 0 0 475.591 5.877 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000013775350 555616065 /nfs/dbraw/zinc/61/60/65/555616065.db2.gz DTLVMXSHIMBQML-BKUYFWCQSA-N 0 0 498.582 5.357 50 10 JKCARN CCOc1ccc(-n2c(C)cc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)c2C)cc1 ZINC000013777185 555617171 /nfs/dbraw/zinc/61/71/71/555617171.db2.gz JBGRBRHVDDGLIT-FISJVANTSA-N 0 0 468.582 5.797 50 10 JKCARN CCCCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N(CCC)CCC)SC1=S ZINC000013777312 555617176 /nfs/dbraw/zinc/61/71/76/555617176.db2.gz QHNWSIGFNRGLDZ-SILNSSARSA-N 0 0 486.707 5.411 50 10 JKCARN O=C(Oc1cccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c1)c1ccc([N+](=O)[O-])cc1 ZINC000010110152 555619593 /nfs/dbraw/zinc/61/95/93/555619593.db2.gz PTXSKXBQLKWVAQ-KGENOOAVSA-N 0 0 476.535 5.215 50 10 JKCARN COc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1OCc1ccc(C)cc1 ZINC000013799174 555620446 /nfs/dbraw/zinc/62/04/46/555620446.db2.gz ARCZCEKHZLQTDO-BOJMXSMESA-N 0 0 481.577 5.887 50 10 JKCARN CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCCCC3)=NC2=O)cc1 ZINC000013799329 555620453 /nfs/dbraw/zinc/62/04/53/555620453.db2.gz RJFXBDGDPAGOFS-JJIBRWJFSA-N 0 0 472.614 5.783 50 10 JKCARN COc1ccccc1OCCn1cc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)c2ccccc21 ZINC000013799352 555620489 /nfs/dbraw/zinc/62/04/89/555620489.db2.gz HYSIBZNCSPXTMQ-ZHIXYLIPSA-N 0 0 487.585 5.004 50 10 JKCARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc(Br)cc1 ZINC000013800454 555621150 /nfs/dbraw/zinc/62/11/50/555621150.db2.gz ZDPYRKDOSCLZPF-WJDWOHSUSA-N 0 0 481.824 5.333 50 10 JKCARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000013801297 555621810 /nfs/dbraw/zinc/62/18/10/555621810.db2.gz JTAROFWQNZLJFL-BOPFTXTBSA-N 0 0 450.507 5.244 50 10 JKCARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(-c4ccccc4)cc3)C2=O)cc1 ZINC000013802180 555622296 /nfs/dbraw/zinc/62/22/96/555622296.db2.gz KLUJNCBIGIIBNT-QJOMJCCJSA-N 0 0 458.608 5.892 50 10 JKCARN Cc1ccc(C(C)C)c(OCCn2cc(/C=C3/C(=O)Nc4cc(Cl)ccc43)c3ccccc32)c1 ZINC000020059493 555622476 /nfs/dbraw/zinc/62/24/76/555622476.db2.gz UJTCRCPNSOTAOT-MFKUBSTISA-N 0 0 471.000 7.298 50 10 JKCARN O=C1/C(=C/c2cn(CCOc3ccc(Cl)cc3)c3ccccc23)c2ccccc2N1c1ccccc1 ZINC000020059436 555622571 /nfs/dbraw/zinc/62/25/71/555622571.db2.gz PKHVIVCXAZGYPG-VFCFBJKWSA-N 0 0 490.990 7.593 50 10 JKCARN Cc1cccc(COc2ccc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)cc2)c1 ZINC000013809987 555624770 /nfs/dbraw/zinc/62/47/70/555624770.db2.gz LNWZNSMENKYPTL-FISJVANTSA-N 0 0 451.551 5.878 50 10 JKCARN COc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1OC(=O)c1cccs1 ZINC000013810224 555625469 /nfs/dbraw/zinc/62/54/69/555625469.db2.gz UEPKETIZIHYKDY-HACRSSKKSA-N 0 0 487.562 5.280 50 10 JKCARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCCCC3)=NC2=O)cc1 ZINC000013810401 555625525 /nfs/dbraw/zinc/62/55/25/555625525.db2.gz JPWHAIVNGDSAHT-HKOYGPOVSA-N 0 0 472.614 5.784 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c(C)n1-c1ccccc1Cl ZINC000013810771 555626133 /nfs/dbraw/zinc/62/61/33/555626133.db2.gz DPEWCTVONNTOLR-XGCFFSCVSA-N 0 0 458.974 6.052 50 10 JKCARN CC1=CN2C(=NC(=O)/C(=C\c3cn(CCOc4c(C)cccc4C)c4ccccc34)C2=N)S1 ZINC000013810836 555626156 /nfs/dbraw/zinc/62/61/56/555626156.db2.gz PQCLBAJCHVLMCB-DTNFBPRUSA-N 0 0 456.571 5.504 50 10 JKCARN CCOc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)cc1OC ZINC000020071158 555627559 /nfs/dbraw/zinc/62/75/59/555627559.db2.gz ZCMFQMPWFIPNTG-KDYSTLNUSA-N 0 0 460.530 5.359 50 10 JKCARN CCc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(COc5ccccc5)SC4=NC3=O)c2C)cc1 ZINC000013811251 555627556 /nfs/dbraw/zinc/62/75/56/555627556.db2.gz RIHVBTXQXCPAJJ-KOXZJICBSA-N 0 0 483.597 5.355 50 10 JKCARN COc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(Cl)ccc4O)=NN32)cc1O ZINC000020071207 555627618 /nfs/dbraw/zinc/62/76/18/555627618.db2.gz ANSUCXYFEVGAAW-MHECFPHRSA-N 0 0 452.894 5.011 50 10 JKCARN COc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(Cl)ccc4O)=NN32)cc1O ZINC000020071213 555627641 /nfs/dbraw/zinc/62/76/41/555627641.db2.gz ANSUCXYFEVGAAW-HOYKHHGWSA-N 0 0 452.894 5.011 50 10 JKCARN Cc1ccc([C@@H]2N=C(c3ccc4c(c3)OCO4)C[C@H](c3cc(Br)ccc3O)N2)cc1 ZINC000013831067 555629987 /nfs/dbraw/zinc/62/99/87/555629987.db2.gz QIYDBJWWUSKSPH-HYBUGGRVSA-N 0 0 465.347 5.414 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=N[C@H](c3ccccc3Cl)N2)c1O ZINC000013831082 555630340 /nfs/dbraw/zinc/63/03/40/555630340.db2.gz WFLAGSWJWDQZAC-CPJSRVTESA-N 0 0 450.922 5.396 50 10 JKCARN Cc1ccc([C@@H]2N=C(c3ccc4c(c3)OCO4)C[C@@H](c3cc(Br)ccc3O)N2)cc1 ZINC000013831069 555630368 /nfs/dbraw/zinc/63/03/68/555630368.db2.gz QIYDBJWWUSKSPH-GBXCKJPGSA-N 0 0 465.347 5.414 50 10 JKCARN Oc1ccc(Cl)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2ccc(C(F)(F)F)cc2)N1 ZINC000013831086 555630375 /nfs/dbraw/zinc/63/03/75/555630375.db2.gz MAHGKCXYZMVQEM-CVDCTZTESA-N 0 0 474.866 6.016 50 10 JKCARN Oc1ccc(Cl)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2ccc(C(F)(F)F)cc2)N1 ZINC000013831085 555630398 /nfs/dbraw/zinc/63/03/98/555630398.db2.gz MAHGKCXYZMVQEM-XXBNENTESA-N 0 0 474.866 6.016 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)ccc1O[C@@H](C)c1ccccc1 ZINC000013881156 555639561 /nfs/dbraw/zinc/63/95/61/555639561.db2.gz OBSXSUCCIJLNGV-CXTZRUPXSA-N 0 0 475.635 6.940 50 10 JKCARN CC1=CSC2=NC(=O)/C(=C\c3ccc(OCc4ccccc4Cl)c(Br)c3)C(=N)N12 ZINC000013881192 555639648 /nfs/dbraw/zinc/63/96/48/555639648.db2.gz CRUFOYZCEDDPGE-OUQLGABESA-N 0 0 488.794 5.848 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(c3cc(C)ccc3C)C2=O)ccc1OC(=O)c1ccco1 ZINC000013881243 555639985 /nfs/dbraw/zinc/63/99/85/555639985.db2.gz FDMHJGOXYAPBSM-HMAPJEAMSA-N 0 0 479.579 5.920 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1 ZINC000013892990 555640840 /nfs/dbraw/zinc/64/08/40/555640840.db2.gz WTMHXIIBWYVHCP-JLPGSUDCSA-N 0 0 461.608 6.066 50 10 JKCARN Cc1cc(OCCOc2c(Cl)cc(Cl)cc2C=C2SC(=S)NC2=O)ccc1Cl ZINC000013894165 555641793 /nfs/dbraw/zinc/64/17/93/555641793.db2.gz ARNSUNVYOVLURN-PXNMLYILSA-N 0 0 474.818 5.902 50 10 JKCARN Cc1ccc(OCCOc2c(Cl)cc(/C=C3/SC(=S)N(C)C3=O)cc2Cl)cc1 ZINC000013894156 555641803 /nfs/dbraw/zinc/64/18/03/555641803.db2.gz MGIBNIFCWDGBGI-GZTJUZNOSA-N 0 0 454.400 5.591 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4)c(OCC)c3)C2=N)S1 ZINC000013894528 555642197 /nfs/dbraw/zinc/64/21/97/555642197.db2.gz XMIKDXSTKHISCF-IPEMGORNSA-N 0 0 492.601 5.352 50 10 JKCARN COc1ccc(/C=C/C(=O)Nc2ccc(Nc3cccc(C)c3)c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000013895091 555642591 /nfs/dbraw/zinc/64/25/91/555642591.db2.gz IPRZPKFXOXXVQY-SFQUDFHCSA-N 0 0 488.543 6.175 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4ccccc4F)c(Br)c3)C2=N)S1 ZINC000013896279 555643429 /nfs/dbraw/zinc/64/34/29/555643429.db2.gz KVJMINYGPJJDQW-LGAXMMIFSA-N 0 0 487.354 5.196 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4Cl)cc3)C2=N)S1 ZINC000013897471 555644460 /nfs/dbraw/zinc/64/44/60/555644460.db2.gz FZSFHBKRKLELFV-CVLZIASDSA-N 0 0 482.993 5.607 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OCCCOc1ccccc1 ZINC000013897287 555644482 /nfs/dbraw/zinc/64/44/82/555644482.db2.gz JFOHPMHOUOMZHU-HKOYGPOVSA-N 0 0 477.607 5.949 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OCCOc1ccccc1 ZINC000013897996 555644838 /nfs/dbraw/zinc/64/48/38/555644838.db2.gz VOLPMAXJMOUBKY-QJOMJCCJSA-N 0 0 463.580 5.559 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(c3cccc(C)c3C)C2=O)cc(Cl)c1OCc1ccccc1 ZINC000013898860 555645469 /nfs/dbraw/zinc/64/54/69/555645469.db2.gz PTXODTNUZPOFEY-UCQKPKSFSA-N 0 0 496.053 6.950 50 10 JKCARN CC1=NN(c2cc(Cl)ccc2Cl)C(=O)/C1=C\c1ccc(O)c(I)c1 ZINC000013914056 555646108 /nfs/dbraw/zinc/64/61/08/555646108.db2.gz BYXVATPYIXNHJL-SDQBBNPISA-N 0 0 473.097 5.110 50 10 JKCARN CCOc1cc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)cc(Br)c1O ZINC000013914553 555646318 /nfs/dbraw/zinc/64/63/18/555646318.db2.gz ZRLSUSHPIQFZDQ-CHHVJCJISA-N 0 0 469.257 5.378 50 10 JKCARN CC1=NN(c2nc3ccccc3s2)C(=O)C1=CNc1ccc(-c2nc3ccc(C)cc3s2)cc1 ZINC000013923811 555647472 /nfs/dbraw/zinc/64/74/72/555647472.db2.gz AJFUOPAOEHUDRP-RGEXLXHISA-N 0 0 481.606 6.600 50 10 JKCARN CC(C)(C)c1ccc(OCCOc2ccc(/C=C3\SC(=S)N(c4ccccc4)C3=O)cc2)cc1 ZINC000013940214 555650213 /nfs/dbraw/zinc/65/02/13/555650213.db2.gz UGGYEQWEUZTRSG-PLRJNAJWSA-N 0 0 489.662 6.848 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4ccccc4Cl)c(OC)c3)C2=N)S1 ZINC000013940074 555650262 /nfs/dbraw/zinc/65/02/62/555650262.db2.gz LPONYADCVWQLCZ-HACRSSKKSA-N 0 0 482.993 5.737 50 10 JKCARN Cc1ccc(/C=C2\C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)cc1 ZINC000013940257 555650544 /nfs/dbraw/zinc/65/05/44/555650544.db2.gz OEVITIKYWIDTLH-ZHZULCJRSA-N 0 0 476.026 6.837 50 10 JKCARN Cc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(CC(C)C)SC4=NC3=O)cc2)cc1 ZINC000013940405 555650910 /nfs/dbraw/zinc/65/09/10/555650910.db2.gz WNWAZUVJDBVMTI-VHDUERLVSA-N 0 0 462.575 5.118 50 10 JKCARN N=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N=C2SC(c3ccccc3Cl)=NN21 ZINC000013940387 555650915 /nfs/dbraw/zinc/65/09/15/555650915.db2.gz CNONOXFYVJZURS-WMEYRTBOSA-N 0 0 477.889 5.176 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000013940428 555650938 /nfs/dbraw/zinc/65/09/38/555650938.db2.gz YHHHHLQUDFFIGB-UYRXBGFRSA-N 0 0 464.008 5.336 50 10 JKCARN Cc1cccc(C2=NN3C(=NC(=O)/C(=C/c4ccc(OCc5ccccc5)c(Cl)c4)C3=N)S2)c1 ZINC000013940628 555651565 /nfs/dbraw/zinc/65/15/65/555651565.db2.gz ONBHRYZALAWGJL-OAXZUEFOSA-N 0 0 486.984 5.895 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccc(C)cc4)cc3)C2=N)S1 ZINC000013940554 555651571 /nfs/dbraw/zinc/65/15/71/555651571.db2.gz VLFMILMNOOYTQW-BRDBGPSPSA-N 0 0 462.575 5.262 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccc(Cl)c(C)c4)cc3)C2=N)S1 ZINC000013940746 555651754 /nfs/dbraw/zinc/65/17/54/555651754.db2.gz RKJUCMZYBIICEG-LCQIMXFNSA-N 0 0 468.966 5.135 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000013940902 555652109 /nfs/dbraw/zinc/65/21/09/555652109.db2.gz PPEWVIDUHUXCPF-JCMHNJIXSA-N 0 0 497.619 5.177 50 10 JKCARN CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=O)N(Cc4ccccc4Cl)C3=O)c2C)c1 ZINC000014008621 555668917 /nfs/dbraw/zinc/66/89/17/555668917.db2.gz LXBLJGRKMQWFRZ-UCQKPKSFSA-N 0 0 495.000 6.161 50 10 JKCARN COC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C)c1C ZINC000014009561 555669392 /nfs/dbraw/zinc/66/93/92/555669392.db2.gz SZGANVUDAMZZKP-ITYLOYPMSA-N 0 0 484.596 5.326 50 10 JKCARN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)c(Cl)c2)c1C ZINC000014009539 555669403 /nfs/dbraw/zinc/66/94/03/555669403.db2.gz LLEDGOUCZSMMJP-UUYOSTAYSA-N 0 0 464.949 5.522 50 10 JKCARN COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000014009541 555669415 /nfs/dbraw/zinc/66/94/15/555669415.db2.gz CKNSVNVBRDHEKV-UQQQWYQISA-N 0 0 458.533 5.149 50 10 JKCARN COC(=O)C1=C(C)N([C@H](C)c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000014009594 555669445 /nfs/dbraw/zinc/66/94/45/555669445.db2.gz CDJGYNHCRMJCBG-NAHYFOQLSA-N 0 0 458.533 5.667 50 10 JKCARN COC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2Cl)c1C ZINC000014009622 555669492 /nfs/dbraw/zinc/66/94/92/555669492.db2.gz MPHWKGSIFIJJCK-QJOMJCCJSA-N 0 0 479.020 6.311 50 10 JKCARN CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000014010526 555669896 /nfs/dbraw/zinc/66/98/96/555669896.db2.gz GWOBUCBQZWTZDS-XYGWBWBKSA-N 0 0 490.987 6.023 50 10 JKCARN CCOC(=O)N1CCN([C@H](c2ccc(N(C)C)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 ZINC000020192088 555693357 /nfs/dbraw/zinc/69/33/57/555693357.db2.gz MWOXSFHZHQQVAF-AREMUKBSSA-N 0 0 495.708 5.917 50 10 JKCARN COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3[C@@H]3C=CC[C@@H]32)c1OC ZINC000014165964 555718571 /nfs/dbraw/zinc/71/85/71/555718571.db2.gz FGZDGHZXRFEERU-PBDKAQRYSA-N 0 0 490.625 5.948 50 10 JKCARN CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2cccc([N+](=O)[O-])c2)N3)cc1 ZINC000014166012 555718598 /nfs/dbraw/zinc/71/85/98/555718598.db2.gz DNXTXNYDHDNNII-UMFSSWHCSA-N 0 0 491.569 5.621 50 10 JKCARN Cc1cccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc(Cl)c(Cl)c2)N3)c1 ZINC000014165981 555718631 /nfs/dbraw/zinc/71/86/31/555718631.db2.gz XLQJZQBDRJJKHP-RNHFSVANSA-N 0 0 485.436 6.929 50 10 JKCARN COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1[N+](=O)[O-])N2 ZINC000014165956 555718639 /nfs/dbraw/zinc/71/86/39/555718639.db2.gz FGEICFJXYMMLJN-UYXZNNOOSA-N 0 0 491.569 5.539 50 10 JKCARN CC(C)(C)c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccccc4F)cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000014166057 555718994 /nfs/dbraw/zinc/71/89/94/555718994.db2.gz KUKPJOUNDWZZNF-VHSZZVNMSA-N 0 0 476.617 6.751 50 10 JKCARN O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2 ZINC000014166049 555719091 /nfs/dbraw/zinc/71/90/91/555719091.db2.gz UIFQIGFSWLCTRZ-DPLHUUCSSA-N 0 0 488.506 6.472 50 10 JKCARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000020235879 555728853 /nfs/dbraw/zinc/72/88/53/555728853.db2.gz MPWDTNFNNJYZLV-OCKHGHBESA-N 0 0 495.963 5.264 50 10 JKCARN CCOc1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238616 555732489 /nfs/dbraw/zinc/73/24/89/555732489.db2.gz NJMSRGOVATWVSV-BKUYFWCQSA-N 0 0 466.540 5.655 50 10 JKCARN CCCCC1=NN2C(=NC(=O)/C(=C/c3ccc(Sc4cccc5ccccc54)o3)C2=N)S1 ZINC000020238699 555732548 /nfs/dbraw/zinc/73/25/48/555732548.db2.gz IVEMMCXMMZOCLO-PGCFBHMESA-N 0 0 460.584 6.393 50 10 JKCARN CC[C@@H](C1=NN2C(=NC(=O)/C(=C/c3ccc(SCc4ccco4)o3)C2=N)S1)c1ccccc1 ZINC000020238897 555732712 /nfs/dbraw/zinc/73/27/12/555732712.db2.gz JRDVOTWPVUBKMO-RZGSUMDRSA-N 0 0 476.583 5.978 50 10 JKCARN Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)o1 ZINC000020239000 555733118 /nfs/dbraw/zinc/73/31/18/555733118.db2.gz XPZTZGBEPOVDIW-ODJOWLHGSA-N 0 0 463.519 5.363 50 10 JKCARN COc1ccc(N2CCN([C@H](c3nnc(-c4ccccc4Cl)o3)c3ccccc3)CC2)cc1 ZINC000020249057 555743418 /nfs/dbraw/zinc/74/34/18/555743418.db2.gz CKIFAYPZHGFDHT-DEOSSOPVSA-N 0 0 460.965 5.310 50 10 JKCARN COc1cc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000010906892 555746422 /nfs/dbraw/zinc/74/64/22/555746422.db2.gz VBITWGRVLJNHQL-UHFFFAOYSA-N 0 0 480.992 5.036 50 10 JKCARN Cc1cc(C(=O)COC(=O)c2c(Cl)nc3sccn32)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000010991654 555751378 /nfs/dbraw/zinc/75/13/78/555751378.db2.gz SYLMWALJGAWYKE-UHFFFAOYSA-N 0 0 479.892 5.098 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3ccc(SCc4ccccc4)o3)SC2=S)cc1Cl ZINC000020324921 555772560 /nfs/dbraw/zinc/77/25/60/555772560.db2.gz CBJRRFZJMPGHCX-UNOMPAQXSA-N 0 0 474.028 6.640 50 10 JKCARN CCOc1ccccc1N1C(=O)/C(=C/c2ccc(SCc3ccc(Cl)cc3)o2)SC1=S ZINC000020324832 555772564 /nfs/dbraw/zinc/77/25/64/555772564.db2.gz RUWWDVQUKWCUPN-MOSHPQCFSA-N 0 0 488.055 7.030 50 10 JKCARN O=C1/C(=C/c2ccc(SCc3ccc(Cl)cc3)o2)SC(=S)N1Cc1ccccc1 ZINC000020324568 555772600 /nfs/dbraw/zinc/77/26/00/555772600.db2.gz IDOQYEAPHMAZJS-UNOMPAQXSA-N 0 0 458.029 6.627 50 10 JKCARN CCc1ccc(N2C(=O)/C(=C/c3ccc(SCc4ccc(Cl)cc4)o3)SC2=S)cc1 ZINC000020324838 555772629 /nfs/dbraw/zinc/77/26/29/555772629.db2.gz FEGWEWXRFINCDI-MOSHPQCFSA-N 0 0 472.056 7.194 50 10 JKCARN CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccc(OC)cc2OC)cc1 ZINC000020353507 555781444 /nfs/dbraw/zinc/78/14/44/555781444.db2.gz DCXHUDGOYLHMAO-MAARLIENSA-N 0 0 466.622 5.059 50 10 biogenic JKCARN Clc1ccccc1-c1noc(CSc2ncc(-c3ccccc3)n2C[C@@H]2CCCO2)n1 ZINC000011644298 555793703 /nfs/dbraw/zinc/79/37/03/555793703.db2.gz CDQAFHWHDDXVGN-KRWDZBQOSA-N 0 0 452.967 5.725 50 10 JKCARN CCOc1ccc(NC(=O)CSc2ncc(-c3ccccc3)n2C[C@@H]2CCCO2)cc1OCC ZINC000011643457 555793708 /nfs/dbraw/zinc/79/37/08/555793708.db2.gz TZWLSXOGBNGZTQ-NRFANRHFSA-N 0 0 481.618 5.257 50 10 JKCARN CC[C@H](C)c1ccc(OCCOc2c(Cl)cc(C=C3SC(=S)NC3=O)cc2OC)cc1 ZINC000020573314 555824874 /nfs/dbraw/zinc/82/48/74/555824874.db2.gz IUWJUGVRSTYHEW-DABDWFRDSA-N 0 0 478.035 5.809 50 10 JKCARN COc1cccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4CCCC[C@@H]4C)c3oc2C(F)(F)F)c1 ZINC000020573636 555825266 /nfs/dbraw/zinc/82/52/66/555825266.db2.gz CFMIETLJQAXWGT-AWEZNQCLSA-N 0 0 463.452 5.693 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)/C=C/c3cccs3)CC2)cc1 ZINC000020576247 555831071 /nfs/dbraw/zinc/83/10/71/555831071.db2.gz VXCKYPNZMQQTMP-OUKQBFOZSA-N 0 0 487.581 5.117 50 10 JKCARN Cc1cc(CN(C(=O)Nc2ccccc2F)C2CCCCC2)c(C)n1-c1ccc(Cl)cc1 ZINC000020579213 555834026 /nfs/dbraw/zinc/83/40/26/555834026.db2.gz PNGRJTLZTLDSTF-UHFFFAOYSA-N 0 0 453.989 7.253 50 10 JKCARN Cc1cc(C)n(-c2ccc(SCC(=O)c3cc(C)n(-c4ccc(OC(F)F)cc4)c3C)nn2)n1 ZINC000014706499 555838510 /nfs/dbraw/zinc/83/85/10/555838510.db2.gz CPEZGXUAIVHVOX-UHFFFAOYSA-N 0 0 483.544 5.263 50 10 JKCARN CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C1=O ZINC000011859674 555839217 /nfs/dbraw/zinc/83/92/17/555839217.db2.gz ACIZANJYQHPLIQ-HIMLSBAZSA-N 0 0 462.518 5.492 50 10 JKCARN CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@H](c2ccc(OC)cc2)[NH+]2CCCCC2)c1[O-] ZINC000011867327 555844208 /nfs/dbraw/zinc/84/42/08/555844208.db2.gz KCVHBNKQBLABRJ-DEOSSOPVSA-N 0 0 490.625 6.077 50 10 JKCARN CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@@H](c2ccccc2)[NH+]2CCCCC2)c1[O-] ZINC000011867317 555844283 /nfs/dbraw/zinc/84/42/83/555844283.db2.gz VIUCQNIGRUFRKM-HSZRJFAPSA-N 0 0 460.599 6.068 50 10 JKCARN CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2C(F)(F)F)N2CCc3ccccc32)cc1 ZINC000020604016 555844639 /nfs/dbraw/zinc/84/46/39/555844639.db2.gz NMHBRZQMPDORMH-XMMPIXPASA-N 0 0 453.508 5.305 50 10 JKCARN CN(C)c1ccc([C@H](CNC(=O)c2cccc(C(F)(F)F)c2)N2CCc3ccccc32)cc1 ZINC000020604023 555844656 /nfs/dbraw/zinc/84/46/56/555844656.db2.gz XKMHDYNHMQBLCI-DEOSSOPVSA-N 0 0 453.508 5.305 50 10 JKCARN COc1cc(OC)c(/C=C2\SC(=S)N(CCC3CCCCC3)C2=O)cc1Br ZINC000015011191 555854332 /nfs/dbraw/zinc/85/43/32/555854332.db2.gz OSQFSOZSEGWRPM-WQRHYEAKSA-N 0 0 470.454 5.638 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)ccc1OCc1ccccc1Cl ZINC000015010839 555854335 /nfs/dbraw/zinc/85/43/35/555854335.db2.gz CGCICASQKUNOJK-UUYOSTAYSA-N 0 0 483.014 5.724 50 10 JKCARN O=C1/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC(=S)N1c1cccc(Cl)c1 ZINC000015011438 555854343 /nfs/dbraw/zinc/85/43/43/555854343.db2.gz NPJZTPJBRDPDFY-CIAFOILYSA-N 0 0 472.418 6.978 50 10 JKCARN CCCCc1ccc(NCN2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)SC2=S)cc1 ZINC000022000104 555860586 /nfs/dbraw/zinc/86/05/86/555860586.db2.gz GJYHRSXFRHGTIE-KGENOOAVSA-N 0 0 472.632 5.326 50 10 JKCARN O=C(Nc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1)N1CCN(c2ccccn2)CC1 ZINC000022130509 555879822 /nfs/dbraw/zinc/87/98/22/555879822.db2.gz AQIVJAVQNUVQQO-UHFFFAOYSA-N 0 0 484.563 5.839 50 10 JKCARN O=C1C(=CNCc2ccncc2)C(CSc2ccc(Cl)cc2)=NN1c1nc2ccccc2s1 ZINC000022130708 555879835 /nfs/dbraw/zinc/87/98/35/555879835.db2.gz PXGHRSUUPUJPCU-XMHGGMMESA-N 0 0 492.029 5.513 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)ccc1OCCOCCOc1cccc(C)c1 ZINC000022184993 555882591 /nfs/dbraw/zinc/88/25/91/555882591.db2.gz WNPXSZZOTTUGII-HAVVHWLPSA-N 0 0 487.643 5.089 50 10 JKCARN CC(=O)N(c1nc(C=C2SC(Nc3cc(C)ccc3C)=NC2=O)cs1)c1cccc(Cl)c1 ZINC000015189308 555883568 /nfs/dbraw/zinc/88/35/68/555883568.db2.gz QSGXLLXZSJQLRR-JAIQZWGSSA-N 0 0 483.018 6.180 50 10 JKCARN CCc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3ccc(C(C)=O)cc3)C2=O)cc1 ZINC000022228804 555887583 /nfs/dbraw/zinc/88/75/83/555887583.db2.gz PQRZAUGEMRTWMM-RCCKNPSSSA-N 0 0 452.601 5.072 50 10 JKCARN CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)NC2=O)cc1F ZINC000015230892 555889450 /nfs/dbraw/zinc/88/94/50/555889450.db2.gz NTBZKZAXAUIHPM-MOSHPQCFSA-N 0 0 453.564 5.346 50 10 JKCARN Cc1ccc(OCCOc2cccc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)c2)cc1C ZINC000015240765 555890414 /nfs/dbraw/zinc/89/04/14/555890414.db2.gz SIRZQPQOXVEXSB-TUKHXMGSSA-N 0 0 462.575 5.036 50 10 JKCARN Cc1c2ccc(Br)cc2oc1C(=O)N(Cc1ccc(N(C)C)cc1)C[C@H]1CCCO1 ZINC000012062945 555900609 /nfs/dbraw/zinc/90/06/09/555900609.db2.gz RSVMFULZIFJWLF-HXUWFJFHSA-N 0 0 471.395 5.391 50 10 JKCARN COC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(c4cccc(Cl)c4)C3=O)o2)cc1 ZINC000022309505 555919746 /nfs/dbraw/zinc/91/97/46/555919746.db2.gz KSSMZUZPLXBVFP-UNOMPAQXSA-N 0 0 455.944 5.792 50 10 JKCARN COc1cc(C)ccc1OCCOc1cccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c1 ZINC000022310720 555920091 /nfs/dbraw/zinc/92/00/91/555920091.db2.gz GVEAVOISQQTQPH-UQQQWYQISA-N 0 0 491.634 5.863 50 10 JKCARN CC[C@H](C)c1ccc(OCCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2OC)cc1 ZINC000012318388 555951138 /nfs/dbraw/zinc/95/11/38/555951138.db2.gz WOSLQEMQDDCOQG-CSUZIONRSA-N 0 0 471.644 5.888 50 10 JKCARN O=C1OC(c2ccc(Br)cc2)=C/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000015723466 555958404 /nfs/dbraw/zinc/95/84/04/555958404.db2.gz RXNGUNXHAYSTPL-UKTHLTGXSA-N 0 0 472.678 6.252 50 10 JKCARN O=C(CC(=CC(=C1SC(N2CCOCC2)=NC1=O)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000012367649 555960368 /nfs/dbraw/zinc/96/03/68/555960368.db2.gz PAFNOFPXFXDWLA-RTGCERAXSA-N 0 0 494.616 5.716 50 10 JKCARN O=C(CC(=CC(=C1SC(N2CCCC2)=NC1=O)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000012367643 555960462 /nfs/dbraw/zinc/96/04/62/555960462.db2.gz DOLSGHRNPZEHEC-RTGCERAXSA-N 0 0 478.617 6.480 50 10 JKCARN O=C(Nc1ccc(F)cc1)c1ccc2c(c1Sc1ccccc1)C(=O)c1ccccc1C2=O ZINC000012376848 555964717 /nfs/dbraw/zinc/96/47/17/555964717.db2.gz UGICHZJXPSLXJB-UHFFFAOYSA-N 0 0 453.494 6.005 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000012382038 555970486 /nfs/dbraw/zinc/97/04/86/555970486.db2.gz CHYBPEZSGXSCGV-XSBGCYDXSA-N 0 0 498.992 5.082 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1 ZINC000015769421 555988468 /nfs/dbraw/zinc/98/84/68/555988468.db2.gz ILRTVBFZVPNQPB-GZTJUZNOSA-N 0 0 464.406 5.258 50 10 JKCARN Cc1ccc2nc(-c3ccc(NC(=S)NNc4c(Cl)cc(Cl)cc4Cl)cc3)sc2c1 ZINC000012530264 556000303 /nfs/dbraw/zinc/00/03/03/556000303.db2.gz AQRGNGZEKJWJEZ-UHFFFAOYSA-N 0 0 493.872 7.545 50 10 JKCARN Cc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)o2)c(C)n1-c1cccc(F)c1 ZINC000012534828 556006952 /nfs/dbraw/zinc/00/69/52/556006952.db2.gz VFMMVNKBZWKKBK-QFIPXVFZSA-N 0 0 465.506 5.104 50 10 JKCARN Cc1ccc(C)c(OCCOc2c(Cl)cc(Cl)cc2C=C2SC(=S)NC2=O)c1 ZINC000015800258 556008383 /nfs/dbraw/zinc/00/83/83/556008383.db2.gz RFMGALLTRIFKRH-MFOYZWKCSA-N 0 0 454.400 5.557 50 10 JKCARN Cc1cccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(c5ccccc5)SC4=NC3=O)cc2)c1 ZINC000015800216 556008395 /nfs/dbraw/zinc/00/83/95/556008395.db2.gz KZGCTYSWCPSQMW-ZSEUTSBQSA-N 0 0 482.565 5.120 50 10 JKCARN CCOc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 ZINC000015800425 556008786 /nfs/dbraw/zinc/00/87/86/556008786.db2.gz GAYUXTJPQQJFOF-UNOMPAQXSA-N 0 0 464.008 5.302 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)ccc1OCc1ccc(F)cc1 ZINC000015800582 556009092 /nfs/dbraw/zinc/00/90/92/556009092.db2.gz LKEHCJBRDGMPGF-DDSBZIKFSA-N 0 0 486.528 5.081 50 10 JKCARN CC[n+]1c(/C=C2\Sc3cc(C)ccc3N2CCCS(=O)(=O)[O-])ccc2ccc(Cl)cc21 ZINC000015828390 556015884 /nfs/dbraw/zinc/01/58/84/556015884.db2.gz IKAQRRRWKWBQOO-UHFFFAOYSA-O 0 0 476.043 5.298 50 10 JKCARN Cc1ccc(C2=NN3C(=NC(=O)/C(=C\c4ccc(OCc5ccc(F)cc5)cc4)C3=N)S2)cc1 ZINC000015837408 556020913 /nfs/dbraw/zinc/02/09/13/556020913.db2.gz BSUUBVXRJWOABR-SDOZFXMSSA-N 0 0 470.529 5.381 50 10 JKCARN COc1ccc(N2CCN(c3nnc(SCc4cccc(C(F)(F)F)c4)s3)CC2)cc1 ZINC000023140002 556021592 /nfs/dbraw/zinc/02/15/92/556021592.db2.gz LPFMNVDPQWKYBX-UHFFFAOYSA-N 0 0 466.554 5.184 50 10 JKCARN Cc1ccccc1C1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)C2=N)S1 ZINC000015855877 556023944 /nfs/dbraw/zinc/02/39/44/556023944.db2.gz APBVFONBBIOIMQ-KLUMOMIWSA-N 0 0 452.539 5.241 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)ccc1OCc1ccccc1 ZINC000015855829 556023991 /nfs/dbraw/zinc/02/39/91/556023991.db2.gz DAGNWLNDEHNNPA-OHMBLGONSA-N 0 0 482.565 5.136 50 10 JKCARN CCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)SC1=S ZINC000015856127 556024248 /nfs/dbraw/zinc/02/42/48/556024248.db2.gz QMOCJUBYKUQAGZ-LICLKQGHSA-N 0 0 468.825 5.903 50 10 JKCARN COc1ccccc1OCCCOc1cccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c1 ZINC000015857099 556024618 /nfs/dbraw/zinc/02/46/18/556024618.db2.gz NFZVMOBLWPFAFM-XIEYBQDHSA-N 0 0 491.634 5.945 50 10 JKCARN Cc1ccc(-c2ccc(/C=C3\SC(N4CCN(c5cccc(Cl)c5)CC4)=NC3=O)o2)cc1 ZINC000015856487 556024641 /nfs/dbraw/zinc/02/46/41/556024641.db2.gz LOECWHLGONMVAF-KQWNVCNZSA-N 0 0 463.990 5.701 50 10 JKCARN COc1cccc(OCCCOc2ccc(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)cc2)c1 ZINC000015857238 556024865 /nfs/dbraw/zinc/02/48/65/556024865.db2.gz CXEPRRSROKURDI-KOEQRZSOSA-N 0 0 491.634 5.945 50 10 JKCARN COc1cccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)c1OCCCOc1ccccc1C ZINC000015857153 556024870 /nfs/dbraw/zinc/02/48/70/556024870.db2.gz RLHHZXABGJQQGM-HKOYGPOVSA-N 0 0 491.634 6.257 50 10 JKCARN CCOc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCCCOc1cccc(OC)c1 ZINC000015857160 556024876 /nfs/dbraw/zinc/02/48/76/556024876.db2.gz DVPXZOQZASVFAT-XDHOZWIPSA-N 0 0 480.007 5.084 50 10 JKCARN COc1ccccc1OCCCOc1ccccc1/C=C1/SC(=S)N(c2ccccc2)C1=O ZINC000015857208 556024950 /nfs/dbraw/zinc/02/49/50/556024950.db2.gz ZEBXXIFYGLUTNN-HKOYGPOVSA-N 0 0 477.607 5.949 50 10 JKCARN CCOc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCCCOc1ccc(OC)cc1 ZINC000015857352 556025194 /nfs/dbraw/zinc/02/51/94/556025194.db2.gz LVZNMIAGSYWJNP-CPNJWEJPSA-N 0 0 480.007 5.084 50 10 JKCARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@@H](C)NC(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000023181607 556027895 /nfs/dbraw/zinc/02/78/95/556027895.db2.gz DXIFPKQYJNOTNU-HOYKHHGWSA-N 0 0 470.038 5.092 50 10 JKCARN Cc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)c(C)n1-c1ccc(I)cc1 ZINC000012555139 556040068 /nfs/dbraw/zinc/04/00/68/556040068.db2.gz AXYBNTIKUOHOMI-GRSHGNNSSA-N 0 0 474.729 5.845 50 10 JKCARN COc1ccc(-n2c(CCC(=O)NCC3CCCCC3)ccc2-c2ccc(Cl)cc2)cc1 ZINC000023335714 556045228 /nfs/dbraw/zinc/04/52/28/556045228.db2.gz ISSTVTSHFWMOIO-UHFFFAOYSA-N 0 0 451.010 6.435 50 10 JKCARN Cc1cc2ccccn2c1C(=S)N=P(N1CCCCCC1)(N1CCCCCC1)C(C)(C)C ZINC000012558982 556048856 /nfs/dbraw/zinc/04/88/56/556048856.db2.gz WESFZEQVOKPOTP-UHFFFAOYSA-N 0 0 472.683 7.505 50 10 JKCARN CCN(CC)c1ccc([C@H]2NC(=O)N=C(c3ccccc3)C2c2nc3ccccc3s2)cc1 ZINC000012559613 556050336 /nfs/dbraw/zinc/05/03/36/556050336.db2.gz FHHAQDJZQHFQBT-RUZDIDTESA-N 0 0 454.599 6.065 50 10 JKCARN Cc1cc(/C=C2\NC(=O)N(Cc3ccccc3Cl)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000023382832 556050581 /nfs/dbraw/zinc/05/05/81/556050581.db2.gz FFIWQQAFGYWZQA-IWIPYMOSSA-N 0 0 461.993 6.138 50 10 JKCARN CN(C)c1ccc(-c2nc3cc(Cl)ccc3n2-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 ZINC000012562809 556057456 /nfs/dbraw/zinc/05/74/56/556057456.db2.gz XGIOVFNECBPHGE-UHFFFAOYSA-N 0 0 476.064 7.713 50 10 JKCARN CCOC(=O)COc1ccccc1/C=C1\C(=O)N(c2cccc(C(F)(F)F)c2)N=C1c1ccccc1 ZINC000015932038 556070846 /nfs/dbraw/zinc/07/08/46/556070846.db2.gz WQYMBCAGOVQGTL-JCMHNJIXSA-N 0 0 494.469 5.482 50 10 JKCARN COc1ccc(-n2c(CCC(=O)NCc3cccc(C)c3)ccc2-c2ccc(Cl)cc2)cc1 ZINC000023459466 556071076 /nfs/dbraw/zinc/07/10/76/556071076.db2.gz SETHRNXDNOWRGV-UHFFFAOYSA-N 0 0 458.989 6.364 50 10 JKCARN COc1ccc(-n2c(CCC(=O)NCc3ncccc3C)ccc2-c2ccc(Cl)cc2)cc1 ZINC000023460906 556071940 /nfs/dbraw/zinc/07/19/40/556071940.db2.gz ZPVKQWMPRXYRRQ-UHFFFAOYSA-N 0 0 459.977 5.759 50 10 JKCARN Cc1cc(C(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)c(C)n1-c1ccccc1 ZINC000023483041 556075080 /nfs/dbraw/zinc/07/50/80/556075080.db2.gz HURRSOPLDDHOFK-LJQANCHMSA-N 0 0 477.609 5.412 50 10 JKCARN COc1cccc(/C=C2\SC(=S)N(C)C2=O)c1OCCOc1cccc(C(F)(F)F)c1 ZINC000015945520 556081984 /nfs/dbraw/zinc/08/19/84/556081984.db2.gz LOGXVIGZMSFOPN-BOPFTXTBSA-N 0 0 469.506 5.003 50 10 JKCARN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(C)c2O)N3)C1 ZINC000015946087 556082574 /nfs/dbraw/zinc/08/25/74/556082574.db2.gz HDXOSNRDHDCQMA-CWTRNNRKSA-N 0 0 463.441 6.495 50 10 JKCARN CCOc1cc(Br)cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[C@@H](C(C)(C)CC)C4)c1O ZINC000015946262 556082810 /nfs/dbraw/zinc/08/28/10/556082810.db2.gz BNXSZPWAZQUQML-ODXCJYRJSA-N 0 0 493.467 6.585 50 10 JKCARN Cc1cc(-c2csc(NC(=O)COCc3nc4ccccc4s3)n2)c(C)n1-c1ccc(C)cc1 ZINC000012587893 556084660 /nfs/dbraw/zinc/08/46/60/556084660.db2.gz SDVPBYAOTWEPJW-UHFFFAOYSA-N 0 0 488.638 6.291 50 10 JKCARN O=[N+]([O-])c1cc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)ccc1N1CCCC1 ZINC000015979483 556098842 /nfs/dbraw/zinc/09/88/42/556098842.db2.gz HESPPXJOBXYQIN-UHFFFAOYSA-N 0 0 484.606 7.003 50 10 JKCARN O=C(c1ccccc1F)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12 ZINC000015999327 556104618 /nfs/dbraw/zinc/10/46/18/556104618.db2.gz BDTCVXJRLRWAQT-AWCRTANDSA-N 0 0 499.541 6.142 50 10 JKCARN CC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12 ZINC000016000780 556105313 /nfs/dbraw/zinc/10/53/13/556105313.db2.gz YGHHAFOYBFPGEP-CCDWMCETSA-N 0 0 498.922 5.271 50 10 JKCARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12 ZINC000016000565 556105316 /nfs/dbraw/zinc/10/53/16/556105316.db2.gz XHKPDCUZMCTPBC-GSDHBNRESA-N 0 0 496.006 6.389 50 10 JKCARN CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 ZINC000016031603 556116741 /nfs/dbraw/zinc/11/67/41/556116741.db2.gz JUVWKLNEQWVVNU-AGAVGKABSA-N 0 0 492.660 5.458 50 10 biogenic,in-vitro JKCARN CC(=O)[C@@H]1[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3c4ccccc4ccc3N21 ZINC000016033534 556117614 /nfs/dbraw/zinc/11/76/14/556117614.db2.gz YQABZEKEFAZJFG-ZGIBFIJWSA-N 0 0 469.540 5.862 50 10 JKCARN COc1cccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCC(C)CC4)c3oc2C(F)(F)F)c1 ZINC000024171919 556124706 /nfs/dbraw/zinc/12/47/06/556124706.db2.gz UJBSGVVPZWVRFS-UHFFFAOYSA-N 0 0 463.452 5.550 50 10 JKCARN CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(C)cc1)[NH+]1CCOCC1)c([O-])c1ccccc21 ZINC000024303257 556128741 /nfs/dbraw/zinc/12/87/41/556128741.db2.gz IJYZTZLQIZHYNB-VWLOTQADSA-N 0 0 459.542 5.507 50 10 JKCARN O=C(Oc1ccc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc1)c1ccccc1F ZINC000016247433 556130843 /nfs/dbraw/zinc/13/08/43/556130843.db2.gz ZAKCVYIULLCJJU-NDENLUEZSA-N 0 0 469.946 6.104 50 10 JKCARN Cc1cc(-c2csc(-c3c(C)c(C)nn(C)c3=O)n2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000024842478 556160612 /nfs/dbraw/zinc/16/06/12/556160612.db2.gz PWXJLMJAQVTFLI-UHFFFAOYSA-N 0 0 456.518 5.197 50 10 JKCARN Cc1ccc(C)n1-c1ccsc1-c1cc2nc(C)c(Cc3c(F)cccc3Cl)c(C)n2n1 ZINC000012955281 556161368 /nfs/dbraw/zinc/16/13/68/556161368.db2.gz YLZOWVHKFBZGQC-UHFFFAOYSA-N 0 0 464.997 6.865 50 10 JKCARN O=C1/C(=C/c2ccccc2C(F)(F)F)SC(=S)N1N1C(=O)c2cccc3cccc(c32)C1=O ZINC000012958935 556162241 /nfs/dbraw/zinc/16/22/41/556162241.db2.gz PZUVORXORYRKBK-BOPFTXTBSA-N 0 0 484.480 5.271 50 10 JKCARN CCOc1cc(-c2cccc(OC)c2)nc2ccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cc21 ZINC000016844500 556166484 /nfs/dbraw/zinc/16/64/84/556166484.db2.gz YDZFAZAEBBBRHI-UHFFFAOYSA-N 0 0 497.595 5.280 50 10 JKCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCc4ccccc43)C2=O)cc1 ZINC000016872850 556170520 /nfs/dbraw/zinc/17/05/20/556170520.db2.gz JGWAICOXASKBQI-XLNRJJMWSA-N 0 0 450.629 5.210 50 10 JKCARN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914329 556178339 /nfs/dbraw/zinc/17/83/39/556178339.db2.gz VCEWZWGWHQAFCL-AREMUKBSSA-N 0 0 496.577 5.065 50 10 JKCARN CN(C)c1ccc([C@@H](CNC(=O)c2cccc(C(F)(F)F)c2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914471 556178715 /nfs/dbraw/zinc/17/87/15/556178715.db2.gz LMILAQBIZJXKET-AREMUKBSSA-N 0 0 496.577 5.065 50 10 JKCARN COc1ccc(-n2c(CCC(=O)NCc3ccc(C)c(C)c3)ccc2-c2ccc(Cl)cc2)cc1 ZINC000025142272 556181287 /nfs/dbraw/zinc/18/12/87/556181287.db2.gz PRDWQOLSKWCOGL-UHFFFAOYSA-N 0 0 473.016 6.672 50 10 JKCARN COc1ccc(-n2c(CCC(=O)NCc3cccc(OC)c3)ccc2-c2ccc(Cl)cc2)cc1 ZINC000025142583 556181675 /nfs/dbraw/zinc/18/16/75/556181675.db2.gz FNZJMJABTZWTFA-UHFFFAOYSA-N 0 0 474.988 6.064 50 10 JKCARN COc1ccc(-n2c(CCC(=O)NCc3cccc(C)c3C)ccc2-c2ccc(Cl)cc2)cc1 ZINC000025142645 556181696 /nfs/dbraw/zinc/18/16/96/556181696.db2.gz SOXYHUZCLKCNIM-UHFFFAOYSA-N 0 0 473.016 6.672 50 10 JKCARN COc1ccc(-c2ccc(CCC(=O)NCCc3cccs3)n2-c2ccc(SC)cc2)cc1 ZINC000025144003 556182867 /nfs/dbraw/zinc/18/28/67/556182867.db2.gz ZYXUGVOWWZIVKL-UHFFFAOYSA-N 0 0 476.667 6.228 50 10 JKCARN CC[C@@H](NC(=O)CCc1ccc(-c2ccc(F)cc2)n1-c1ccc(NC(C)=O)cc1)c1ccccc1 ZINC000025146765 556185271 /nfs/dbraw/zinc/18/52/71/556185271.db2.gz OXYLGRCCRVZZNO-MUUNZHRXSA-N 0 0 483.587 6.442 50 10 JKCARN COc1ccc(-n2c(CCC(=O)N[C@@H]3CCCc4ccccc43)ccc2-c2ccc(Cl)cc2)cc1 ZINC000025147955 556186806 /nfs/dbraw/zinc/18/68/06/556186806.db2.gz ZWSVLIVJQGRULP-MUUNZHRXSA-N 0 0 485.027 6.933 50 10 JKCARN Cc1cc(C(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)c(C)n1-c1ccccc1F ZINC000025396658 556213284 /nfs/dbraw/zinc/21/32/84/556213284.db2.gz DMQJYOSYTFBWFW-UHFFFAOYSA-N 0 0 481.527 5.920 50 10 JKCARN Cc1ccc(Sc2ccc([N+](=O)[O-])cc2/C=C2/SC(=S)N(c3ccccc3Cl)C2=O)cc1 ZINC000025575101 556222107 /nfs/dbraw/zinc/22/21/07/556222107.db2.gz UNFGMAJZZMOTTP-FYJGNVAPSA-N 0 0 499.038 7.114 50 10 JKCARN Oc1ccc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025577237 556223413 /nfs/dbraw/zinc/22/34/13/556223413.db2.gz JJBMMVFNUIDPEW-OZXSUGGESA-N 0 0 461.348 7.095 50 10 JKCARN Oc1ccc(Cl)cc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025577243 556223419 /nfs/dbraw/zinc/22/34/19/556223419.db2.gz JJBMMVFNUIDPEW-JYFHCDHNSA-N 0 0 461.348 7.095 50 10 JKCARN CN(C)c1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 ZINC000025577971 556224088 /nfs/dbraw/zinc/22/40/88/556224088.db2.gz HHRBSXWNMOTCSX-JWQCQUIFSA-N 0 0 490.394 5.864 50 10 JKCARN CCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S ZINC000025581296 556225234 /nfs/dbraw/zinc/22/52/34/556225234.db2.gz YFWLGWVQAYIISC-RCCKNPSSSA-N 0 0 451.592 6.070 50 10 JKCARN CCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S ZINC000025581290 556225241 /nfs/dbraw/zinc/22/52/41/556225241.db2.gz ATOALZZVUJGDPX-RCCKNPSSSA-N 0 0 478.599 5.839 50 10 JKCARN Cc1ccc(C(C)C)cc1-c1nn(-c2ccccc2)cc1/C=C1/SC(=S)N(CC(C)C)C1=O ZINC000025581409 556225468 /nfs/dbraw/zinc/22/54/68/556225468.db2.gz GLKKMLJDHJJCSA-ZVHZXABRSA-N 0 0 475.683 6.828 50 10 JKCARN CCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000025581354 556225474 /nfs/dbraw/zinc/22/54/74/556225474.db2.gz RKRFXZVDABZOFI-CJLVFECKSA-N 0 0 492.626 6.229 50 10 JKCARN COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000017150203 556227665 /nfs/dbraw/zinc/22/76/65/556227665.db2.gz UTUXIVSTAINJJC-IWIPYMOSSA-N 0 0 476.960 5.633 50 10 JKCARN CCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)/C1=C\c1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000017150205 556227710 /nfs/dbraw/zinc/22/77/10/556227710.db2.gz PLKUHXSMZCFZFT-PKAZHMFMSA-N 0 0 484.596 5.987 50 10 JKCARN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cc(C)n(-c2cc(Cl)ccc2Cl)c1C ZINC000017150218 556227717 /nfs/dbraw/zinc/22/77/17/556227717.db2.gz PMERJEWEPJTBQY-JAIQZWGSSA-N 0 0 485.367 5.867 50 10 JKCARN CN(C)c1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1 ZINC000025901749 556238376 /nfs/dbraw/zinc/23/83/76/556238376.db2.gz CBBPAFBHSFFNGC-ISKFKSNPSA-N 0 0 466.354 5.897 50 10 JKCARN Cc1cc(C(=O)COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)c(C)n1-c1ccccc1 ZINC000013040467 556243554 /nfs/dbraw/zinc/24/35/54/556243554.db2.gz PUNPPANUTMWZTR-UHFFFAOYSA-N 0 0 465.912 5.420 50 10 JKCARN Oc1ccc(Br)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000017265211 556248450 /nfs/dbraw/zinc/24/84/50/556248450.db2.gz MENHLZFUQHUXJM-UGKGYDQZSA-N 0 0 455.739 6.050 50 10 JKCARN CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000017264883 556248459 /nfs/dbraw/zinc/24/84/59/556248459.db2.gz FGFCJOKBNMVYJZ-PDGQHHTCSA-N 0 0 491.179 5.479 50 10 JKCARN CCOC(=O)c1ccc(/C=C2/C=C(c3ccccc3)N(c3ccc(-c4ccccc4)cc3)C2=O)cc1 ZINC000017264976 556248506 /nfs/dbraw/zinc/24/85/06/556248506.db2.gz XGLRISGTDVVTCR-HFTWOUSFSA-N 0 0 471.556 7.002 50 10 JKCARN O=C(Oc1ccc2ccccc2c1)c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@@H]21 ZINC000017281689 556250534 /nfs/dbraw/zinc/25/05/34/556250534.db2.gz QHNMBYPLOWJCKD-FKCDAAJZSA-N 0 0 496.404 7.648 50 10 JKCARN COc1cccc2c1O[C@]1(C=C2/C=C2\N(C)c3ccccc3C2(C)C)N(C)c2ccccc2C1(C)C ZINC000017299452 556253106 /nfs/dbraw/zinc/25/31/06/556253106.db2.gz QBZJOIWFIOPYOS-XNOUSZLFSA-N 0 0 478.636 6.906 50 10 JKCARN COc1ccc(C)cc1NC(=O)c1cc2ccccc2c(C[N@@H+]2CCC[C@H]2c2cccs2)c1[O-] ZINC000013061508 556256865 /nfs/dbraw/zinc/25/68/65/556256865.db2.gz HNEZKVXFRRCPBN-DEOSSOPVSA-N 0 0 472.610 6.513 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OC(=O)c1cccc(C)c1 ZINC000026686997 556259029 /nfs/dbraw/zinc/25/90/29/556259029.db2.gz QWNIZZQKHNRDQA-BKUYFWCQSA-N 0 0 465.552 5.217 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)ccc1OC(=O)c1ccccc1 ZINC000026687016 556259060 /nfs/dbraw/zinc/25/90/60/556259060.db2.gz AVBYSQZTXCXXDA-QNGOZBTKSA-N 0 0 453.585 5.448 50 10 JKCARN CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCC3)=NC2=O)cc1 ZINC000026687697 556259402 /nfs/dbraw/zinc/25/94/02/556259402.db2.gz RJFXBDGDPAGOFS-ULJHMMPZSA-N 0 0 472.614 5.783 50 10 JKCARN Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(Br)cc3)C2=O)cc1 ZINC000017373755 556260523 /nfs/dbraw/zinc/26/05/23/556260523.db2.gz CVGXNNFYIASJLR-QGOAFFKASA-N 0 0 475.433 5.378 50 10 JKCARN Cc1ccc(CNc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1 ZINC000026841235 556264105 /nfs/dbraw/zinc/26/41/05/556264105.db2.gz LHWBBWHQSLXGCJ-JCMHNJIXSA-N 0 0 498.633 5.016 50 10 JKCARN O=C(Oc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1)c1cccc2ccccc21 ZINC000026965553 556267238 /nfs/dbraw/zinc/26/72/38/556267238.db2.gz ZAXGWNHFQVQBIM-XHPQRKPJSA-N 0 0 495.625 6.503 50 10 JKCARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000026965479 556267269 /nfs/dbraw/zinc/26/72/69/556267269.db2.gz KCMSUTDSGXQWLN-ODLJZMMESA-N 0 0 461.612 5.228 50 10 JKCARN CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S ZINC000026965980 556267532 /nfs/dbraw/zinc/26/75/32/556267532.db2.gz AQGQOFKYTLVNAA-BOPFTXTBSA-N 0 0 456.390 5.133 50 10 JKCARN CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S ZINC000027018150 556269607 /nfs/dbraw/zinc/26/96/07/556269607.db2.gz CBQJISXTOFYPCV-JWGURIENSA-N 0 0 482.074 6.974 50 10 JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1 ZINC000027017974 556269631 /nfs/dbraw/zinc/26/96/31/556269631.db2.gz GONQLHAFDGSDAE-ANYBSYGZSA-N 0 0 496.570 6.382 50 10 JKCARN CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S ZINC000027018118 556269661 /nfs/dbraw/zinc/26/96/61/556269661.db2.gz YFWLGWVQAYIISC-QNGOZBTKSA-N 0 0 451.592 6.070 50 10 JKCARN CCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)SC1=S 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HTZBHJMTSHQSMF-VCHYOVAHSA-N 0 0 477.350 6.567 50 10 JKCARN Cc1c(/C=C/C(=C2/C(C)=NN(c3ccccc3)C2=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000027519273 556282477 /nfs/dbraw/zinc/28/24/77/556282477.db2.gz IPCSDWUIYCBMAC-YDPZEAOGSA-N 0 0 474.564 5.374 50 10 JKCARN Cc1cc(-c2ccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)o2)ccc1[N+](=O)[O-] ZINC000027519530 556282661 /nfs/dbraw/zinc/28/26/61/556282661.db2.gz VZHGQPBAEITIFG-ODLFYWEKSA-N 0 0 490.484 6.588 50 10 JKCARN Cc1ccc(C)n1-c1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)cc1 ZINC000027519438 556282677 /nfs/dbraw/zinc/28/26/77/556282677.db2.gz YWDNHYQIBKYBEF-HKOYGPOVSA-N 0 0 461.521 6.474 50 10 JKCARN COc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc(Cl)cc3C)C2=O)cc(OC)c1OC ZINC000027521677 556284715 /nfs/dbraw/zinc/28/47/15/556284715.db2.gz YTYQSBGGGKSAOZ-MOSHPQCFSA-N 0 0 462.933 5.509 50 10 JKCARN Cc1ccc(OCCOCCOc2ccc(Cl)cc2/C=C2/SC(=S)N(C)C2=O)cc1C ZINC000027531761 556292119 /nfs/dbraw/zinc/29/21/19/556292119.db2.gz RBWVHAGOESQWHJ-KGENOOAVSA-N 0 0 478.035 5.262 50 10 JKCARN CC[C@H](C)c1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)cc1 ZINC000027549544 556295723 /nfs/dbraw/zinc/29/57/23/556295723.db2.gz ZXPNUOPHDIHYSP-IDJYVUTLSA-N 0 0 462.575 5.297 50 10 JKCARN Cc1ccc(Sc2ccc(/C=C3/C(=N)N4N=C(Cc5ccccc5)SC4=NC3=O)o2)cc1 ZINC000027549244 556295781 /nfs/dbraw/zinc/29/57/81/556295781.db2.gz BXCSXHSHYXZWPT-ZQFCNSAKSA-N 0 0 458.568 5.601 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OCCOc1cc(C)ccc1C ZINC000027549671 556296107 /nfs/dbraw/zinc/29/61/07/556296107.db2.gz MKIIBDZQJWNJQU-XGCFFSCVSA-N 0 0 492.601 5.045 50 10 JKCARN Cc1ccccc1OCCn1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)c2ccccc21 ZINC000027549646 556296128 /nfs/dbraw/zinc/29/61/28/556296128.db2.gz LEMRUPCFSWXAOE-VKRJAPGXSA-N 0 0 485.613 5.694 50 10 JKCARN O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@@H]21 ZINC000018173594 556298042 /nfs/dbraw/zinc/29/80/42/556298042.db2.gz XTRRGNSKQSRNBD-PNCHPQGNSA-N 0 0 454.784 7.704 50 10 JKCARN CCN(CC)c1ccc([C@H](Nc2ccc(C(=O)OC)cc2)P(=O)(OC(C)C)OC(C)C)cc1 ZINC000027570677 556298118 /nfs/dbraw/zinc/29/81/18/556298118.db2.gz RTDYWWKRGDIARO-XMMPIXPASA-N 0 0 476.554 6.473 50 10 JKCARN CCN(CC)c1ccc(CN(C(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)c2ccccn2)cc1 ZINC000028290665 556328253 /nfs/dbraw/zinc/32/82/53/556328253.db2.gz LKBBJJAJAAMDMV-NRFANRHFSA-N 0 0 466.025 6.199 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O ZINC000028964015 556344753 /nfs/dbraw/zinc/34/47/53/556344753.db2.gz NFLVSIWCPOWURY-AUWJEWJLSA-N 0 0 456.770 5.223 50 10 JKCARN COc1ccc2c(CC(=O)O[C@@H](C)C(=O)c3cc(C)n(-c4ccc(OC(F)F)cc4)c3C)coc2c1 ZINC000013129460 556352459 /nfs/dbraw/zinc/35/24/59/556352459.db2.gz OEECZUJUBLDDKQ-KRWDZBQOSA-N 0 0 497.494 5.807 50 10 JKCARN CC(=O)c1ccc(OCCCC(=O)Nc2nc(-c3cc(C)n(-c4ccc(F)cc4)c3C)cs2)cc1 ZINC000013129501 556352737 /nfs/dbraw/zinc/35/27/37/556352737.db2.gz ADLQLWJPIWBACS-UHFFFAOYSA-N 0 0 491.588 6.357 50 10 JKCARN Cc1cc(C(=O)[C@@H](C)OC(=O)Cc2coc3ccc4ccccc4c23)c(C)n1-c1ccc(Cl)cc1 ZINC000013134124 556361768 /nfs/dbraw/zinc/36/17/68/556361768.db2.gz WUPARJIAQSXIDK-LJQANCHMSA-N 0 0 485.967 7.004 50 10 JKCARN CC[C@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(=O)c(Oc3ccc(OC)cc3)c(C(F)(F)F)oc21 ZINC000019789769 556369833 /nfs/dbraw/zinc/36/98/33/556369833.db2.gz SIPYLGLFKQBYQJ-HNNXBMFYSA-N 0 0 477.479 6.083 50 10 JKCARN Cc1cc(C)cc(Oc2c(=O)c3ccc([O-])c(C[N@H+]4CCCC[C@@H]4C)c3oc2C(F)(F)F)c1 ZINC000019791758 556370655 /nfs/dbraw/zinc/37/06/55/556370655.db2.gz KWHQULMVYBEZAL-INIZCTEOSA-N 0 0 461.480 6.301 50 10 JKCARN CCc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@H+](CC)Cc4ccccc4)c3oc2C(F)(F)F)cc1 ZINC000019793057 556372372 /nfs/dbraw/zinc/37/23/72/556372372.db2.gz KDHNBSFVRHNXBT-UHFFFAOYSA-N 0 0 497.513 6.894 50 10 JKCARN Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(C[N@H+]4CCC[C@@H](C)C4)c3oc2C(F)(F)F)c1 ZINC000019793125 556372516 /nfs/dbraw/zinc/37/25/16/556372516.db2.gz JYYVYILMXSBENG-OAHLLOKOSA-N 0 0 461.480 6.158 50 10 JKCARN CCCC[N@H+](C)Cc1c([O-])ccc2c(=O)c(Oc3ccccc3OCC)c(C(F)(F)F)oc21 ZINC000019793180 556372654 /nfs/dbraw/zinc/37/26/54/556372654.db2.gz BNOBYDHHLDNNCC-UHFFFAOYSA-N 0 0 465.468 5.940 50 10 JKCARN CCOc1ccccc1Oc1c(=O)c2ccc([O-])c(C[N@@H+]3CCC[C@@H](C)C3)c2oc1C(F)(F)F ZINC000019793181 556372718 /nfs/dbraw/zinc/37/27/18/556372718.db2.gz RQBLCUFRGDRTIN-OAHLLOKOSA-N 0 0 477.479 5.940 50 10 JKCARN CCC[NH+](CCC)Cc1c([O-])ccc2c(=O)c(Oc3cc(C)cc(C)c3C)c(C(F)(F)F)oc21 ZINC000019793914 556373548 /nfs/dbraw/zinc/37/35/48/556373548.db2.gz OIHWRMFRKOZJFE-UHFFFAOYSA-N 0 0 477.523 6.857 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1 ZINC000019798311 556375932 /nfs/dbraw/zinc/37/59/32/556375932.db2.gz KNHMYOVHPJWYJN-JWGURIENSA-N 0 0 497.619 5.259 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1F ZINC000019798348 556375935 /nfs/dbraw/zinc/37/59/35/556375935.db2.gz DZTSAJQVWFOFLK-YVLHZVERSA-N 0 0 482.396 5.397 50 10 JKCARN CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c([N+](=O)[O-])c2)SC1=S ZINC000019800485 556377514 /nfs/dbraw/zinc/37/75/14/556377514.db2.gz CXXXIPJCQJRPGE-DEDYPNTBSA-N 0 0 480.571 5.067 50 10 JKCARN CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c([O-])c(C[NH+]3CCCCC3)c21 ZINC000019830891 556398026 /nfs/dbraw/zinc/39/80/26/556398026.db2.gz HFHPGVWSPQSRDS-UHFFFAOYSA-N 0 0 471.395 5.570 50 10 JKCARN N=C1/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000031842154 556408788 /nfs/dbraw/zinc/40/87/88/556408788.db2.gz AHEGSMIQKPWDKY-VGLNWYAGSA-N 0 0 465.456 6.270 50 10 JKCARN CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4N=C(C(CC)CC)SC4=NC3=O)o2)cc1 ZINC000031942753 556411771 /nfs/dbraw/zinc/41/17/71/556411771.db2.gz GGDOZBFPDSSFAE-IVTJCWFQSA-N 0 0 464.547 5.179 50 10 JKCARN N=C1/C(=C/c2ccc(Sc3ccccc3)o2)C(=O)N=C2SC(CCC3CCCCC3)=NN21 ZINC000031948658 556411923 /nfs/dbraw/zinc/41/19/23/556411923.db2.gz KXCAOPPIBCNCOL-RUYQORCYSA-N 0 0 464.616 6.410 50 10 JKCARN N=C1/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N=C2SC(CCC3CCCCC3)=NN21 ZINC000031963947 556411973 /nfs/dbraw/zinc/41/19/73/556411973.db2.gz CMNANXNXXJTJRN-OQZKWKKUSA-N 0 0 499.061 7.064 50 10 JKCARN N=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C(=O)N=C2SC(SCc3ccccc3)=NN21 ZINC000031948297 556411985 /nfs/dbraw/zinc/41/19/85/556411985.db2.gz FFVPGXIDCLHKRW-QDLOHUEYSA-N 0 0 478.986 6.110 50 10 JKCARN N=C1/C(=C/c2ccc(-c3ccccc3Cl)o2)C(=O)N=C2SC(CCC3CCCCC3)=NN21 ZINC000031968400 556412202 /nfs/dbraw/zinc/41/22/02/556412202.db2.gz IRVFAYUYQIHHIH-UIBINATQSA-N 0 0 466.994 6.580 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C/c3ccc(OCCOc4ccc(C)cc4)c(OCC)c3)C2=N)S1 ZINC000032109388 556419044 /nfs/dbraw/zinc/41/90/44/556419044.db2.gz MKTYGGYXQLVHLX-IOPUFQEFSA-N 0 0 492.601 5.271 50 10 JKCARN N=C1/C(=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000032518589 556443965 /nfs/dbraw/zinc/44/39/65/556443965.db2.gz DJPBSKYZNHLQEO-BTGMWCQSSA-N 0 0 466.349 6.558 50 10 JKCARN N=C1/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N=C2SC(c3ccccc3)=NN21 ZINC000032636309 556457189 /nfs/dbraw/zinc/45/71/89/556457189.db2.gz XOIOTVMFNKZZNF-HFUGBDTNSA-N 0 0 467.337 5.921 50 10 JKCARN Cc1cc(C)c(NC(=O)CCCCCN2C(=O)/C(=C\c3cccs3)SC2=S)c(C)c1 ZINC000032694319 556471780 /nfs/dbraw/zinc/47/17/80/556471780.db2.gz DIIQUFGARKPLGK-XMHGGMMESA-N 0 0 458.674 6.074 50 10 JKCARN Cc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)N(Cc3ccccc3)C(C)(C)C)C2=O)cc1 ZINC000032701752 556471954 /nfs/dbraw/zinc/47/19/54/556471954.db2.gz GNRJEUPNBUCEOZ-LYBHJNIJSA-N 0 0 494.726 6.584 50 10 JKCARN CCOc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3OC)SC2=S)cc1 ZINC000032936673 556551810 /nfs/dbraw/zinc/55/18/10/556551810.db2.gz FPDWRRDHORYKAI-GZTJUZNOSA-N 0 0 450.379 5.262 50 10 JKCARN COc1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cc(C)ccc4C)cc3[C@H]3C=CC[C@H]32)c1 ZINC000008674146 562950460 /nfs/dbraw/zinc/95/04/60/562950460.db2.gz JLLJHABMEMDYAZ-QHWMMSMNSA-N 0 0 460.599 5.939 50 10 JKCARN CCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(N(C)C)cc1 ZINC000008684658 562952180 /nfs/dbraw/zinc/95/21/80/562952180.db2.gz TUXNHFUXZNQYFF-HVIPQOSHSA-N 0 0 451.551 5.960 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3ccc(Br)cc3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053363108 569588271 /nfs/dbraw/zinc/58/82/71/569588271.db2.gz TZIHXGAVEHTNEL-VWNXMTODSA-N 0 0 485.809 6.429 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(Br)cc3)=N[C@@H](c3ccccc3OC)N2)c1O ZINC000053363024 569588274 /nfs/dbraw/zinc/58/82/74/569588274.db2.gz PLMHMPPOHIFTNX-PXDATVDWSA-N 0 0 481.390 5.785 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(Br)cc3)=N[C@@H](c3ccc(F)cc3)N2)c1O ZINC000053363043 569588294 /nfs/dbraw/zinc/58/82/94/569588294.db2.gz SZHSVUBFUZCZAE-XUZZJYLKSA-N 0 0 469.354 5.915 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(CC)cc3)=N[C@@H](c3ccc(Br)cc3)N2)c1O ZINC000053363195 569588297 /nfs/dbraw/zinc/58/82/97/569588297.db2.gz HOQXQFPEROEFRD-ZEQKJWHPSA-N 0 0 479.418 6.338 50 10 JKCARN Oc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000053363008 569588302 /nfs/dbraw/zinc/58/83/02/569588302.db2.gz DWIJVJRJHVJEJQ-RBBKRZOGSA-N 0 0 486.207 6.140 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(Br)cc3)=N[C@@H](c3ccc(F)cc3)N2)c1O ZINC000053363041 569588327 /nfs/dbraw/zinc/58/83/27/569588327.db2.gz SZHSVUBFUZCZAE-ZJSXRUAMSA-N 0 0 469.354 5.915 50 10 JKCARN COC(=O)c1ccc([C@H]2N=C(c3cccc(OC)c3)C[C@H](c3cc(Br)ccc3O)N2)cc1 ZINC000053363560 569588347 /nfs/dbraw/zinc/58/83/47/569588347.db2.gz KRWPFJVKKFYHRR-VWNXMTODSA-N 0 0 495.373 5.172 50 10 JKCARN COC(=O)c1ccc([C@@H]2N=C(c3ccc(Br)cc3)C[C@@H](c3ccccc3O)N2)cc1 ZINC000053363552 569588349 /nfs/dbraw/zinc/58/83/49/569588349.db2.gz KKPYRESIVVTHNI-JTHBVZDNSA-N 0 0 465.347 5.164 50 10 JKCARN COc1ccccc1[C@H]1N=C(c2ccc3c(c2)OCO3)C[C@@H](c2cc(Br)ccc2O)N1 ZINC000053363290 569588373 /nfs/dbraw/zinc/58/83/73/569588373.db2.gz QVTMWGQFZPDYTJ-CYFREDJKSA-N 0 0 481.346 5.115 50 10 JKCARN COC(=O)c1ccc([C@H]2N=C(c3cccc(Br)c3)C[C@@H](c3ccccc3O)N2)cc1 ZINC000053363501 569588378 /nfs/dbraw/zinc/58/83/78/569588378.db2.gz BDECXMPWBJFPOB-GMAHTHKFSA-N 0 0 465.347 5.164 50 10 JKCARN COC(=O)c1ccc([C@@H]2N=C(c3cccc(Br)c3)C[C@@H](c3ccccc3O)N2)cc1 ZINC000053363498 569588390 /nfs/dbraw/zinc/58/83/90/569588390.db2.gz BDECXMPWBJFPOB-JTHBVZDNSA-N 0 0 465.347 5.164 50 10 JKCARN CSc1ccc([C@@H]2N=C(c3cccc(Br)c3)C[C@@H](c3ccccc3O)N2)cc1 ZINC000053363513 569588410 /nfs/dbraw/zinc/58/84/10/569588410.db2.gz IMKCTZNJADCSJF-JTHBVZDNSA-N 0 0 453.405 6.099 50 10 JKCARN COC(=O)c1ccc([C@@H]2N=C(c3cccc(OC)c3)C[C@@H](c3ccc(Cl)cc3O)N2)cc1 ZINC000053363505 569588422 /nfs/dbraw/zinc/58/84/22/569588422.db2.gz LWBZOVNYJODRNJ-LADGPHEKSA-N 0 0 450.922 5.063 50 10 JKCARN CSc1ccc([C@H]2N=C(c3cccc(Br)c3)C[C@@H](c3ccccc3O)N2)cc1 ZINC000053363515 569588425 /nfs/dbraw/zinc/58/84/25/569588425.db2.gz IMKCTZNJADCSJF-GMAHTHKFSA-N 0 0 453.405 6.099 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3cccc(Br)c3)=N[C@@H](c3ccc(Cl)cc3)N2)c1O ZINC000053363419 569588428 /nfs/dbraw/zinc/58/84/28/569588428.db2.gz NYHLRLQSIQAWCQ-XUZZJYLKSA-N 0 0 485.809 6.429 50 10 JKCARN COC(=O)c1ccc([C@@H]2N=C(c3cccc(OC)c3)C[C@H](c3ccc(Cl)cc3O)N2)cc1 ZINC000053363503 569588437 /nfs/dbraw/zinc/58/84/37/569588437.db2.gz LWBZOVNYJODRNJ-ISKFKSNPSA-N 0 0 450.922 5.063 50 10 JKCARN CCc1ccc(C2=N[C@H](c3ccc(C(=O)OC)cc3)N[C@@H](c3cc(Br)ccc3O)C2)cc1 ZINC000053363600 569588605 /nfs/dbraw/zinc/58/86/05/569588605.db2.gz ZGXBJRLLKXUMIV-NOZRDPDXSA-N 0 0 493.401 5.726 50 10 JKCARN Oc1ccc(Br)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2cccc(F)c2)N1 ZINC000053363754 569588622 /nfs/dbraw/zinc/58/86/22/569588622.db2.gz MEQJFCICHUNXTM-CVDCTZTESA-N 0 0 469.310 5.245 50 10 JKCARN COc1cccc(C2=N[C@H](c3cccc(F)c3)N[C@@H](c3cc(Br)ccc3O)C2)c1 ZINC000053363718 569588709 /nfs/dbraw/zinc/58/87/09/569588709.db2.gz KSPAAEYMBMOFFQ-GGAORHGYSA-N 0 0 455.327 5.525 50 10 JKCARN CCOc1ccc(C2=N[C@@H](c3ccc(C)cc3C)N[C@H](c3cc(Br)ccc3O)C2)cc1 ZINC000053363814 569588711 /nfs/dbraw/zinc/58/87/11/569588711.db2.gz CZSIQBXZOFSPCO-AZGAKELHSA-N 0 0 479.418 6.393 50 10 JKCARN COC(=O)c1ccc([C@H]2N=C(c3ccc(OC)cc3)C[C@H](c3cc(Cl)ccc3O)N2)cc1 ZINC000053363651 569588715 /nfs/dbraw/zinc/58/87/15/569588715.db2.gz KXSQFFDHZPBBOG-VWNXMTODSA-N 0 0 450.922 5.063 50 10 JKCARN CCOc1cccc([C@H]2CC(c3cccc(Br)c3)=N[C@@H](c3cccc(F)c3)N2)c1O ZINC000053364266 569588806 /nfs/dbraw/zinc/58/88/06/569588806.db2.gz VOZOUERQAQAASW-ZJSXRUAMSA-N 0 0 469.354 5.915 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3cccc(Br)c3)=N[C@@H](c3ccc(C)cc3C)N2)c1O ZINC000053364082 569588822 /nfs/dbraw/zinc/58/88/22/569588822.db2.gz BHCRTXOZKVPGOD-JYFHCDHNSA-N 0 0 479.418 6.393 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(C)cc3)=N[C@@H](c3ccc(OC)c(Br)c3)N2)c1O ZINC000053364452 569588826 /nfs/dbraw/zinc/58/88/26/569588826.db2.gz CLZHIYIHGRGCQY-BKMJKUGQSA-N 0 0 495.417 6.093 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(CC)cc3)=N[C@@H](c3ccc(F)c(Br)c3)N2)c1O ZINC000053364071 569588828 /nfs/dbraw/zinc/58/88/28/569588828.db2.gz QCDSILVVDGHFDD-ZEQKJWHPSA-N 0 0 497.408 6.477 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3cccc(Br)c3)=N[C@H](c3ccc(C)cc3C)N2)c1O ZINC000053364088 569588843 /nfs/dbraw/zinc/58/88/43/569588843.db2.gz BHCRTXOZKVPGOD-OZXSUGGESA-N 0 0 479.418 6.393 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(CC)cc3)=N[C@@H](c3ccc(C(=O)OC)cc3)N2)c1O ZINC000053364233 569588845 /nfs/dbraw/zinc/58/88/45/569588845.db2.gz FUTZOIULZWELPN-RPLLCQBOSA-N 0 0 458.558 5.362 50 10 JKCARN Oc1ccc(Cl)cc1[C@H]1CC(c2ccc(Br)cc2)=N[C@H](c2ccc(Cl)cc2)N1 ZINC000053364212 569588851 /nfs/dbraw/zinc/58/88/51/569588851.db2.gz UYVDPXXQIALOMZ-IRLDBZIGSA-N 0 0 476.201 6.684 50 10 JKCARN Oc1ccc(Cl)cc1[C@H]1CC(c2ccc(Br)cc2)=N[C@@H](c2ccc(Cl)cc2)N1 ZINC000053364209 569588875 /nfs/dbraw/zinc/58/88/75/569588875.db2.gz UYVDPXXQIALOMZ-IFMALSPDSA-N 0 0 476.201 6.684 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(C)cc3)=N[C@H](c3ccc(OC)c(Br)c3)N2)c1O ZINC000053364460 569588947 /nfs/dbraw/zinc/58/89/47/569588947.db2.gz CLZHIYIHGRGCQY-NVQXNPDNSA-N 0 0 495.417 6.093 50 10 JKCARN COC(=O)c1ccc([C@@H]2N=C(c3cccc(Br)c3)C[C@H](c3cc(Cl)ccc3O)N2)cc1 ZINC000053364539 569588948 /nfs/dbraw/zinc/58/89/48/569588948.db2.gz PZEISYVOLJBCON-FYYLOGMGSA-N 0 0 499.792 5.817 50 10 JKCARN COc1ccc(C2=N[C@H](c3ccc(OC)c(Br)c3)N[C@H](c3ccccc3O)C2)cc1 ZINC000053364821 569589025 /nfs/dbraw/zinc/58/90/25/569589025.db2.gz MUIDMBSSIADEGL-URXFXBBRSA-N 0 0 467.363 5.394 50 10 JKCARN COC(=O)c1ccc([C@@H]2N=C(c3ccc(C)cc3)C[C@H](c3cc(Br)ccc3O)N2)cc1 ZINC000053364623 569589039 /nfs/dbraw/zinc/58/90/39/569589039.db2.gz BFZSWSMKSIOXQV-ISKFKSNPSA-N 0 0 479.374 5.472 50 10 JKCARN CCc1ccc(C2=N[C@@H](c3ccc(F)c(Br)c3)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053364586 569589072 /nfs/dbraw/zinc/58/90/72/569589072.db2.gz JUOMNCVUMSFFDK-LADGPHEKSA-N 0 0 487.800 6.732 50 10 JKCARN CCOc1ccccc1[C@H]1N=C(c2ccc(C)cc2)C[C@@H](c2cc(Br)ccc2O)N1 ZINC000053365053 569589151 /nfs/dbraw/zinc/58/91/51/569589151.db2.gz OWCWCTZTVCSETE-DHLKQENFSA-N 0 0 465.391 6.084 50 10 JKCARN CCOc1ccccc1[C@@H]1N=C(c2ccc(C)cc2)C[C@@H](c2cc(Br)ccc2O)N1 ZINC000053365050 569589165 /nfs/dbraw/zinc/58/91/65/569589165.db2.gz OWCWCTZTVCSETE-WIOPSUGQSA-N 0 0 465.391 6.084 50 10 JKCARN COc1ccc(OC)c([C@H]2N=C(c3ccc(C)cc3)C[C@H](c3cc(Br)ccc3O)N2)c1 ZINC000053365011 569589175 /nfs/dbraw/zinc/58/91/75/569589175.db2.gz DTFGLVSFNPKUGM-RDGATRHJSA-N 0 0 481.390 5.703 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C=C(c2ccccc2)N1c1cccc(Cl)c1 ZINC000008440635 569589993 /nfs/dbraw/zinc/58/99/93/569589993.db2.gz QDWZVQWKFWJUSP-CPNJWEJPSA-N 0 0 492.789 8.378 50 10 JKCARN Cc1ccc(NC=C2C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(C)cc2)cc1 ZINC000008445039 569590586 /nfs/dbraw/zinc/59/05/86/569590586.db2.gz QGEGULHYFRGDSV-RCCKNPSSSA-N 0 0 470.623 6.404 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccc(C)cc4)c(OCC)c3)C2=N)S1 ZINC000008453071 569591144 /nfs/dbraw/zinc/59/11/44/569591144.db2.gz MKTYGGYXQLVHLX-UCXLZHGVSA-N 0 0 492.601 5.271 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4cccc5ccccc54)c(OC)c3)C2=N)S1 ZINC000008453061 569591166 /nfs/dbraw/zinc/59/11/66/569591166.db2.gz XGNIIWXDGNIEKO-OHMBLGONSA-N 0 0 484.581 5.847 50 10 JKCARN COc1cccc(OCCOc2ccc(Cl)cc2/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)c1 ZINC000008453082 569591182 /nfs/dbraw/zinc/59/11/82/569591182.db2.gz YLDQXKJPYBQPBC-NJABPNOBSA-N 0 0 498.992 5.082 50 10 JKCARN Cc1cc(C)c(Nc2ccc(Nc3ccc([N+](=O)[O-])cc3)c3c2C(=O)c2ccccc2C3=O)c(C)c1 ZINC000008453813 569591274 /nfs/dbraw/zinc/59/12/74/569591274.db2.gz UWBWPFGWGBDBOQ-UHFFFAOYSA-N 0 0 477.520 6.783 50 10 JKCARN COc1cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 ZINC000008494810 569591764 /nfs/dbraw/zinc/59/17/64/569591764.db2.gz BBEXLIJCTJTCPI-JWRAQDAWSA-N 0 0 498.992 5.062 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3cc(Cl)c(OCCOc4ccccc4)c(Cl)c3)C2=N)S1 ZINC000008492158 569591849 /nfs/dbraw/zinc/59/18/49/569591849.db2.gz DPSNNIXRILBIRK-MZLPUNMDSA-N 0 0 489.384 5.480 50 10 JKCARN 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Cc1cc(Br)c2c(c1C)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)N2 ZINC000111478991 569861002 /nfs/dbraw/zinc/86/10/02/569861002.db2.gz UITANCGXHSZJNN-JQYIIUTOSA-N 0 0 494.860 8.125 50 10 JKCARN Cc1cccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@@H](c2ccc(C(C)(C)C)cc2)N3)c1 ZINC000169617874 569868345 /nfs/dbraw/zinc/86/83/45/569868345.db2.gz STGXSXUEGXSUOR-INNMJMHTSA-N 0 0 472.654 6.920 50 10 JKCARN COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2 ZINC000169620946 569868458 /nfs/dbraw/zinc/86/84/58/569868458.db2.gz KVINNEUXOBBPAZ-GAKIBJFNSA-N 0 0 494.374 6.826 50 10 JKCARN O=[N+]([O-])c1ccc([C@@H]2[C@@H]3CC=C[C@@H]3c3cc(I)cc4c3N2C[C@@H]2CC=C[C@@H]42)cc1 ZINC000169682364 569871021 /nfs/dbraw/zinc/87/10/21/569871021.db2.gz VFYVHHBUHDGGNX-QCUMIWAISA-N 0 0 496.348 6.094 50 10 JKCARN O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2)c1ccc([N+](=O)[O-])cc1 ZINC000169683848 569871157 /nfs/dbraw/zinc/87/11/57/569871157.db2.gz UIUUKNPPJKXXOP-TVZXLZGTSA-N 0 0 499.479 5.369 50 10 JKCARN O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2)c1ccc([N+](=O)[O-])cc1 ZINC000169683849 569871186 /nfs/dbraw/zinc/87/11/86/569871186.db2.gz UIUUKNPPJKXXOP-XLGIIRLISA-N 0 0 499.479 5.369 50 10 JKCARN Cc1ccc(CNC(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@@H](c2ccc([N+](=O)[O-])cc2)N3)cc1C ZINC000169705535 569871589 /nfs/dbraw/zinc/87/15/89/569871589.db2.gz DHHKXFZQQNWVNJ-FKCDAAJZSA-N 0 0 453.542 5.968 50 10 JKCARN COc1ccc(N2CCN3c4cc(Cl)ccc4C[C@@]4(C(=O)N(c5ccccc5)N=C4C)[C@@H]3C2)cc1 ZINC000169793319 569872573 /nfs/dbraw/zinc/87/25/73/569872573.db2.gz HPOGXLKBIXABFL-XCZPVHLTSA-N 0 0 487.003 5.009 50 10 biogenic JKCARN CCN(CC)c1ccc(/C=C2/SC(=S)N(CNc3ccc(Br)cc3)C2=O)cc1 ZINC000211058550 569876116 /nfs/dbraw/zinc/87/61/16/569876116.db2.gz USXCSSJJNRZXAL-CPNJWEJPSA-N 0 0 476.465 5.566 50 10 JKCARN Nc1c2cc3c(nc2sc1C(=O)OC1CCN(C(=O)Nc2ccccc2)CC1)CCCCC3 ZINC000215745842 569877652 /nfs/dbraw/zinc/87/76/52/569877652.db2.gz 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/nfs/dbraw/zinc/03/95/49/570039549.db2.gz PUWHSWLGZDUAMZ-OHUGHZGNSA-N 0 0 470.481 5.427 50 10 JKCARN CC1=NN(c2ccccc2)C(=O)/C1=C(\C=C/c1c[nH]c2ccccc12)c1ccc(Br)cc1 ZINC000230210833 570046238 /nfs/dbraw/zinc/04/62/38/570046238.db2.gz QLZQXTZJNHQTOK-GHLGILAISA-N 0 0 482.381 6.820 50 10 JKCARN COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2cc(Br)ccc2O)cc1OC ZINC000239433067 570052059 /nfs/dbraw/zinc/05/20/59/570052059.db2.gz XEFWSPCECPMBCB-DVECYGJZSA-N 0 0 481.346 5.414 50 10 JKCARN C[C@@H]1C[C@@H](C)CN(c2cc(NCC[N@H+]3C[C@H](C)C[C@H](C)C3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000245276832 570061091 /nfs/dbraw/zinc/06/10/91/570061091.db2.gz XCNFDXWXYANXTE-PLACYPQZSA-N 0 0 486.660 5.911 50 10 JKCARN CCCN1CCCc2cc(CN(C(=S)Nc3ccccc3CC)[C@H]3CCCC[C@H]3C)ccc21 ZINC000245281190 570062136 /nfs/dbraw/zinc/06/21/36/570062136.db2.gz ACFSORPRCUUMSR-AMGIVPHBSA-N 0 0 463.735 7.189 50 10 JKCARN COc1ccc(O)c(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@H]3c2cc(Br)cs2)c1 ZINC000245294905 570062625 /nfs/dbraw/zinc/06/26/25/570062625.db2.gz BVUFRWCTKPLCED-VGSWGCGISA-N 0 0 487.375 5.476 50 10 JKCARN COc1ccc(O)c(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2cc(Br)cs2)c1 ZINC000245294904 570062626 /nfs/dbraw/zinc/06/26/26/570062626.db2.gz BVUFRWCTKPLCED-JTSKRJEESA-N 0 0 487.375 5.476 50 10 JKCARN COc1ccc(O)c(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(OC)c(OC)c2)c1 ZINC000245309779 570063042 /nfs/dbraw/zinc/06/30/42/570063042.db2.gz GIASCEJOXPQNAW-CPJSRVTESA-N 0 0 466.921 5.314 50 10 JKCARN CCCN1CCCc2cc(CN(C(=S)Nc3cccc(Cl)c3C)[C@@H]3CCCC[C@H]3C)ccc21 ZINC000245343145 570067105 /nfs/dbraw/zinc/06/71/05/570067105.db2.gz GMSKMPRLBVMXEU-FQRUVTKNSA-N 0 0 484.153 7.589 50 10 JKCARN CCCN1CCCc2cc(CN(C(=S)Nc3ccc(C)c(C)c3)[C@@H]3CCCC[C@H]3C)ccc21 ZINC000245344150 570067432 /nfs/dbraw/zinc/06/74/32/570067432.db2.gz XVXIJXWIQHOMEF-AJTFRIOCSA-N 0 0 463.735 7.244 50 10 JKCARN CCCN1CCCc2cc(CN(C(=S)Nc3cc(C)ccc3C)[C@H]3CCCC[C@H]3C)ccc21 ZINC000245343814 570067483 /nfs/dbraw/zinc/06/74/83/570067483.db2.gz VULJDBFXSZBKAY-KCWPFWIISA-N 0 0 463.735 7.244 50 10 JKCARN COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(Br)ccc2O)cc1 ZINC000248257870 570076858 /nfs/dbraw/zinc/07/68/58/570076858.db2.gz UIYHQXLOTCBVOF-OFNKIYASSA-N 0 0 485.765 6.059 50 10 JKCARN CCCN1CCCc2cc(CN(C(=S)Nc3cccc(SC)c3)[C@H]3CCCC[C@H]3C)ccc21 ZINC000250073564 570078850 /nfs/dbraw/zinc/07/88/50/570078850.db2.gz ZKIPYIRZEBWMPS-RLWLMLJZSA-N 0 0 481.775 7.349 50 10 JKCARN CCCN1CCCc2cc(CN(C(=S)Nc3cc(C)cc(C)c3)[C@@H]3CCCC[C@H]3C)ccc21 ZINC000250075482 570078982 /nfs/dbraw/zinc/07/89/82/570078982.db2.gz ZRFKEEYIOFWGJR-YIXXDRMTSA-N 0 0 463.735 7.244 50 10 JKCARN Brc1ccc([C@@H]2[C@@H]3CC=C[C@@H]3c3c4ccccc4cc4c3N2C[C@H]2CC=C[C@@H]42)cc1 ZINC000250507150 570079096 /nfs/dbraw/zinc/07/90/96/570079096.db2.gz MBJULZHHAYZACJ-SFVACJEJSA-N 0 0 454.411 7.497 50 10 JKCARN CCOC(=O)c1c(N=Nc2ccccc2)c(-c2ccccc2)n2c1-c1cc(OC)c(OC)cc1CC2 ZINC000252636323 570089952 /nfs/dbraw/zinc/08/99/52/570089952.db2.gz XHCRITZJIAXACK-UHFFFAOYSA-N 0 0 481.552 6.988 50 10 JKCARN O=C(/C=C/c1ccccc1)N[C@@H](Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl ZINC000252639165 570090196 /nfs/dbraw/zinc/09/01/96/570090196.db2.gz YILBAQDXYGUBKJ-KPLBMUNVSA-N 0 0 473.791 7.040 50 10 JKCARN CCc1c(Nc2cc(C)ccc2C(=O)c2ccccc2)nc2cc(C)ccc2c1-c1ccccc1 ZINC000253433429 570099046 /nfs/dbraw/zinc/09/90/46/570099046.db2.gz WTDJRGSLWCIXRU-UHFFFAOYSA-N 0 0 456.589 8.056 50 10 JKCARN O=C1N=C(NCc2ccccn2)SC1=Cc1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000263640052 570173996 /nfs/dbraw/zinc/17/39/96/570173996.db2.gz VAFSDAQENNBOFN-GIJQJNRQSA-N 0 0 474.895 5.576 50 10 JKCARN O=C1C(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000000675498 193891343 /nfs/dbraw/zinc/89/13/43/193891343.db2.gz RVTFMDWTWZVRFH-UHFFFAOYSA-N 0 0 494.532 5.134 50 10 JKCARN COc1ccc([C@@H](CCN(Cc2ccc(N(C)C)cc2)C(C)=O)[C@H]2CCOC(C)(C)C2)cc1 ZINC000000892499 193952993 /nfs/dbraw/zinc/95/29/93/193952993.db2.gz XDQPEGIICKELSP-RPLLCQBOSA-N 0 0 452.639 5.489 50 10 biogenic JKCARN CCOC(=O)c1c(NC(=O)C[C@H]2Sc3ccccc3NC2=O)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000000935478 193985418 /nfs/dbraw/zinc/98/54/18/193985418.db2.gz AWIYWJWLKILPGQ-AUUYWEPGSA-N 0 0 486.659 5.517 50 10 JKCARN COC(=O)c1c(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000000949696 193989653 /nfs/dbraw/zinc/98/96/53/193989653.db2.gz BQLOSQRTOJZFOO-ACJLOTCBSA-N 0 0 472.632 5.127 50 10 JKCARN Cc1c(N2C(=O)/C(=C/c3ccc(Cl)cc3Cl)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000001009699 194002605 /nfs/dbraw/zinc/00/26/05/194002605.db2.gz DETYBTOAMLNAQZ-YVLHZVERSA-N 0 0 476.410 5.197 50 10 JKCARN Cc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000001010973 194002834 /nfs/dbraw/zinc/00/28/34/194002834.db2.gz FDBQVXCOMDTAQF-YVNNLAQVSA-N 0 0 450.491 5.198 50 10 JKCARN CCc1ccc(-c2nc3ccccc3c(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c2C)cc1 ZINC000001073398 194017117 /nfs/dbraw/zinc/01/71/17/194017117.db2.gz WFTAKGIKICNYNP-UHFFFAOYSA-N 0 0 465.597 5.744 50 10 JKCARN Cc1cc(C(=O)CSc2nnc3scc(-c4ccccc4)n23)c(C)n1-c1cc(F)ccc1F ZINC000001100850 194024362 /nfs/dbraw/zinc/02/43/62/194024362.db2.gz IOLZEQGCVCYBIR-UHFFFAOYSA-N 0 0 480.565 6.119 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c(Br)cc1O ZINC000001104046 194025055 /nfs/dbraw/zinc/02/50/55/194025055.db2.gz FUMFIYIIJIJKSW-IUXPMGMMSA-N 0 0 468.369 5.094 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)SC2=S)cc1 ZINC000001082842 194020805 /nfs/dbraw/zinc/02/08/05/194020805.db2.gz KRUAPLKBJIPPNP-NDENLUEZSA-N 0 0 452.513 5.578 50 10 JKCARN CCc1ccc(N2C(=O)/C(=C/c3ccc(OC(=O)c4ccco4)c(OC)c3)SC2=S)cc1 ZINC000001136416 194042186 /nfs/dbraw/zinc/04/21/86/194042186.db2.gz ASLCPOPWARLAIU-STZFKDTASA-N 0 0 465.552 5.476 50 10 JKCARN O=C1/C(=C/c2cn(CCOc3ccccc3)c3ccccc23)SC(=S)N1Cc1ccco1 ZINC000001136527 194042237 /nfs/dbraw/zinc/04/22/37/194042237.db2.gz IQGYGDWRANWMFB-HAHDFKILSA-N 0 0 460.580 5.715 50 10 JKCARN Cc1cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000001143519 194046086 /nfs/dbraw/zinc/04/60/86/194046086.db2.gz ZNCNOBPVQDAVKF-CIAFOILYSA-N 0 0 468.326 5.089 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc(Br)c1OC ZINC000001166679 194058025 /nfs/dbraw/zinc/05/80/25/194058025.db2.gz YPYJINSIDVQSGQ-WQRHYEAKSA-N 0 0 494.432 5.266 50 10 JKCARN CCOC(=O)COc1ccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OC ZINC000001150592 194050495 /nfs/dbraw/zinc/05/04/95/194050495.db2.gz ZRUDULCZEYNOHY-VCHYOVAHSA-N 0 0 497.516 5.062 50 10 JKCARN COC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)c2C)cc1 ZINC000001151425 194050755 /nfs/dbraw/zinc/05/07/55/194050755.db2.gz KHEJNTBUISSKFH-XKZIYDEJSA-N 0 0 491.525 5.025 50 10 JKCARN COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3/SC(=S)N(Cc4ccco4)C3=O)cc2)cc1 ZINC000001157117 194052942 /nfs/dbraw/zinc/05/29/42/194052942.db2.gz WJSTVZQDEVOHNU-MAXPBVDLSA-N 0 0 477.563 5.308 50 10 JKCARN O=C1/C(=C\c2cccn2Cc2ccccc2[N+](=O)[O-])SC(=S)N1c1ccc(Cl)cc1 ZINC000001158830 194053664 /nfs/dbraw/zinc/05/36/64/194053664.db2.gz DUCVIMVKZBKTTL-XDHOZWIPSA-N 0 0 455.948 5.504 50 10 JKCARN Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c1 ZINC000001162276 194055563 /nfs/dbraw/zinc/05/55/63/194055563.db2.gz ITDBCRWUFKNPGV-VLDJDNEVSA-N 0 0 475.639 5.536 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC(=S)N1c1cccc(O)c1 ZINC000001196132 194067443 /nfs/dbraw/zinc/06/74/43/194067443.db2.gz NVLZYLQBZXLBQR-WQRHYEAKSA-N 0 0 458.358 5.821 50 10 JKCARN COc1cc(OC)c(C=C2SC(Nc3ccc(C)c(Cl)c3)=NC2=O)cc1Br ZINC000001200218 194068327 /nfs/dbraw/zinc/06/83/27/194068327.db2.gz WNVXWIJIPXDILP-IDUWFGFVSA-N 0 0 467.772 5.511 50 10 JKCARN COc1cc(OC)c(C=C2SC(Nc3cccc(Cl)c3C)=NC2=O)cc1Br ZINC000001202308 194068855 /nfs/dbraw/zinc/06/88/55/194068855.db2.gz VGQNRYOWBFNQOF-IUXPMGMMSA-N 0 0 467.772 5.511 50 10 JKCARN Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(Br)cc3)C2=O)cc1 ZINC000001180613 194062997 /nfs/dbraw/zinc/06/29/97/194062997.db2.gz CVGXNNFYIASJLR-AQTBWJFISA-N 0 0 475.433 5.378 50 10 JKCARN Cc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000001182181 194063625 /nfs/dbraw/zinc/06/36/25/194063625.db2.gz TZWDKTJYBDGTEQ-LICLKQGHSA-N 0 0 451.400 5.532 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O ZINC000001188699 194065260 /nfs/dbraw/zinc/06/52/60/194065260.db2.gz NFLVSIWCPOWURY-VGOFMYFVSA-N 0 0 456.770 5.223 50 10 JKCARN Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1 ZINC000001234501 194077468 /nfs/dbraw/zinc/07/74/68/194077468.db2.gz KSXCVCQCFBBFLL-UHFFFAOYSA-N 0 0 466.584 5.058 50 10 JKCARN Cc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccc(Cl)cc2)cc1 ZINC000001237385 194078131 /nfs/dbraw/zinc/07/81/31/194078131.db2.gz VNJJARMKEXNMBM-UHFFFAOYSA-N 0 0 451.935 5.282 50 10 JKCARN CCOc1cc(C(=O)Nc2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)cc(OCC)c1OCC ZINC000001212123 194071426 /nfs/dbraw/zinc/07/14/26/194071426.db2.gz KHMDPQLQKZXEBO-UHFFFAOYSA-N 0 0 489.572 6.009 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ncc(Cc2ccccc2)s1 ZINC000001301022 194082628 /nfs/dbraw/zinc/08/26/28/194082628.db2.gz ZSMQWYOSALPLFU-HKWRFOASSA-N 0 0 479.652 5.354 50 10 JKCARN CCOc1ccc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000001304956 194083051 /nfs/dbraw/zinc/08/30/51/194083051.db2.gz MEVNYZTWVBLADP-YVLHZVERSA-N 0 0 450.379 5.262 50 10 JKCARN COC(=O)c1sccc1NC(=O)c1cnc2cc(-c3sccc3-n3c(C)ccc3C)nn2c1C ZINC000001403938 194115187 /nfs/dbraw/zinc/11/51/87/194115187.db2.gz OVXLLNSHWJBFPM-UHFFFAOYSA-N 0 0 491.598 5.274 50 10 JKCARN COc1ccc(C=C2C(=O)N(c3ccccc3C)C(=S)N(c3ccccc3C)C2=O)cc1OC ZINC000001406455 194115892 /nfs/dbraw/zinc/11/58/92/194115892.db2.gz NQPRHWUJQYUXIO-UHFFFAOYSA-N 0 0 472.566 5.069 50 10 JKCARN Cc1ccc(C)n1N1C(=O)/C(=C/c2ccc(-c3ccccc3OC(F)(F)F)o2)SC1=S ZINC000001411635 194116732 /nfs/dbraw/zinc/11/67/32/194116732.db2.gz QIVRWXPLOGSYQM-WQRHYEAKSA-N 0 0 464.490 5.801 50 10 JKCARN Cc1ccc(C)n1N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3F)o2)SC1=S ZINC000001411633 194116793 /nfs/dbraw/zinc/11/67/93/194116793.db2.gz CHCBBBOUUCTJPU-ZDLGFXPLSA-N 0 0 477.380 5.804 50 10 JKCARN O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 ZINC000001415659 194117103 /nfs/dbraw/zinc/11/71/03/194117103.db2.gz WXCAKEXGAGNBQP-ITYLOYPMSA-N 0 0 486.593 5.147 50 10 JKCARN O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1ccc2ccccc2c1 ZINC000001415357 194117215 /nfs/dbraw/zinc/11/72/15/194117215.db2.gz CMQYXOJMBRLDEY-UHFFFAOYSA-N 0 0 464.593 6.107 50 10 JKCARN CCOc1cc(Br)c(/C=C2/SC(=S)N(c3ccccc3OC)C2=O)cc1OC ZINC000001416660 194117335 /nfs/dbraw/zinc/11/73/35/194117335.db2.gz XVZYGRFQTGUZJC-VCHYOVAHSA-N 0 0 480.405 5.271 50 10 JKCARN COc1ccc(-n2c(C)cc(C(=O)CSc3nc(C)nc4sc5c(c43)CCC5)c2C)cc1 ZINC000001465554 194124581 /nfs/dbraw/zinc/12/45/81/194124581.db2.gz KUIVLKILZRWUDD-UHFFFAOYSA-N 0 0 463.628 5.880 50 10 JKCARN O=C(CCN1C(=O)/C(=C/c2ccco2)SC1=S)N1c2ccccc2Sc2ccc(Cl)cc21 ZINC000001476362 194125610 /nfs/dbraw/zinc/12/56/10/194125610.db2.gz PHXFDTRIOJIZBU-MOSHPQCFSA-N 0 0 499.038 6.354 50 10 JKCARN O=c1c2ccc([O-])c(C[NH+]3CCCCC3)c2oc(C(F)(F)F)c1Oc1ccc(-c2ccccc2)cc1 ZINC000001770946 194136787 /nfs/dbraw/zinc/13/67/87/194136787.db2.gz CXAGNERIYSBJHG-UHFFFAOYSA-N 0 0 495.497 6.963 50 10 biogenic JKCARN O=c1c2ccc([O-])c(C[NH+]3CCCCC3)c2oc(C(F)(F)F)c1Oc1ccc2ccccc2c1 ZINC000001771786 194137076 /nfs/dbraw/zinc/13/70/76/194137076.db2.gz XIJMJOHGGFWGAJ-UHFFFAOYSA-N 0 0 469.459 6.449 50 10 JKCARN CC(C)C[C@H](C(=O)N[C@H](c1ccccc1)c1c(O)ccc2ccccc21)N1C(=O)c2ccccc2C1=O ZINC000001782189 194139205 /nfs/dbraw/zinc/13/92/05/194139205.db2.gz HBDBGQMJGQFEMC-LEAFIULHSA-N 0 0 492.575 5.462 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC(=S)N1c1ccc(F)cc1 ZINC000001746218 194133487 /nfs/dbraw/zinc/13/34/87/194133487.db2.gz GHMDAGZYYOHIQD-WQRHYEAKSA-N 0 0 460.349 6.254 50 10 JKCARN CC1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4Cl)c(C(F)(F)F)oc32)CC1 ZINC000001747698 194133747 /nfs/dbraw/zinc/13/37/47/194133747.db2.gz LICWRIORMVANII-UHFFFAOYSA-N 0 0 451.872 6.070 50 10 biogenic JKCARN CC(C)C[NH+](Cc1c([O-])ccc2c(=O)c(-c3cccc(Cl)c3)c(C(F)(F)F)oc21)CC(C)C ZINC000001747728 194133787 /nfs/dbraw/zinc/13/37/87/194133787.db2.gz RNBFWPYYOMXTCQ-UHFFFAOYSA-N 0 0 481.942 6.952 50 10 JKCARN CC1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccc(Cl)cc4)c(C(F)(F)F)oc32)CC1 ZINC000001747674 194133867 /nfs/dbraw/zinc/13/38/67/194133867.db2.gz PVHPTPVSSOJKPM-UHFFFAOYSA-N 0 0 451.872 6.070 50 10 JKCARN C[C@@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(=O)c(-c3cccc(Cl)c3)c(C(F)(F)F)oc21 ZINC000001747811 194133923 /nfs/dbraw/zinc/13/39/23/194133923.db2.gz AKGLHHYPQRRQMH-CYBMUJFWSA-N 0 0 451.872 6.212 50 10 JKCARN CCC(=O)N(CC[C@H](c1ccccc1)c1ccc(OC(C)C)cc1)Cc1ccc(N(C)C)cc1 ZINC000001764827 194135401 /nfs/dbraw/zinc/13/54/01/194135401.db2.gz QRAXGASPCIUCKX-GDLZYMKVSA-N 0 0 458.646 6.501 50 10 biogenic JKCARN O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)N1c2ccccc2Sc2ccccc21 ZINC000001798945 194142127 /nfs/dbraw/zinc/14/21/27/194142127.db2.gz NAORDQKTRIGKPV-QNGOZBTKSA-N 0 0 494.688 6.559 50 10 JKCARN CCN1C(=O)/C(=C/C(C)=C2/Sc3cc(/C=C/c4ccccc4)ccc3N2CC)SC1=S ZINC000001803998 194143463 /nfs/dbraw/zinc/14/34/63/194143463.db2.gz ZEPFYQAIMCKRNB-FFFZEENJSA-N 0 0 464.681 6.785 50 10 JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)c(C)c1 ZINC000001809558 194144748 /nfs/dbraw/zinc/14/47/48/194144748.db2.gz APJPGTOAVCLLQT-JLPGSUDCSA-N 0 0 489.666 6.390 50 10 JKCARN O=C(C(=O)c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1)c1ccccc1 ZINC000001811675 194144922 /nfs/dbraw/zinc/14/49/22/194144922.db2.gz YOOCZPWQCZWZDC-UHFFFAOYSA-N 0 0 476.937 6.031 50 10 JKCARN CCCCc1ccc(-c2c3c(c(-c4ccccc4)n2-c2ccccc2C)C(=O)c2ccccc2C3=O)cc1 ZINC000001820952 194146155 /nfs/dbraw/zinc/14/61/55/194146155.db2.gz VBSXTLPTDLZZNB-UHFFFAOYSA-N 0 0 495.622 8.238 50 10 JKCARN CCOC(=O)C1=C(c2ccccc2)S/C(=C2\c3ccc(OC)cc3NC(C)(C)C2=S)S1 ZINC000001822735 194146306 /nfs/dbraw/zinc/14/63/06/194146306.db2.gz YUEWQAOQEPRIKD-NKFKGCMQSA-N 0 0 469.653 6.350 50 10 JKCARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1 ZINC000001826529 194147183 /nfs/dbraw/zinc/14/71/83/194147183.db2.gz JWJOKPAWLZTGFL-KQWNVCNZSA-N 0 0 459.640 6.382 50 10 JKCARN C[C@H](c1ccccc1)N1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccccc3)C2=O)SC1=S ZINC000001833241 194148509 /nfs/dbraw/zinc/14/85/09/194148509.db2.gz TXGTYOTZMFFGNZ-HNHDZATFSA-N 0 0 499.617 5.005 50 10 JKCARN Cc1c(-c2ccc(/C=C3/SC(=S)N(c4ccc(N(C)C)cc4)C3=O)o2)cccc1[N+](=O)[O-] ZINC000001839257 194149378 /nfs/dbraw/zinc/14/93/78/194149378.db2.gz QUFBKNPNSOWRJT-FYJGNVAPSA-N 0 0 465.556 5.635 50 10 JKCARN CCOc1ccccc1[C@@H]1[C@@H](C(C)=O)N2c3ccccc3C=C[C@H]2C12C(=O)c1ccccc1C2=O ZINC000002377204 194160472 /nfs/dbraw/zinc/16/04/72/194160472.db2.gz NDRANGCRCSUIJM-OYUWMTPXSA-N 0 0 463.533 5.108 50 10 JKCARN COc1ccc(OC)c(CNc2sc3c(c2C(=O)Nc2ccccc2OC)CCCC3)c1 ZINC000002909444 194168594 /nfs/dbraw/zinc/16/85/94/194168594.db2.gz RMHAAGOLQKFIKQ-UHFFFAOYSA-N 0 0 452.576 5.517 50 10 JKCARN COc1ccccc1NC(=O)c1c(NCc2ccc(OC)c(OC)c2OC)sc2c1CC[C@@H](C)C2 ZINC000002909549 194168926 /nfs/dbraw/zinc/16/89/26/194168926.db2.gz SXNXVGVCQXPXNA-MRXNPFEDSA-N 0 0 496.629 5.772 50 10 JKCARN CCOC(=O)c1ccc(NC(=O)c2c(NCc3sccc3C)sc3c2CC[C@H](C)C3)cc1 ZINC000002909583 194168954 /nfs/dbraw/zinc/16/89/54/194168954.db2.gz OYBPXFTUCINYOQ-HNNXBMFYSA-N 0 0 468.644 6.284 50 10 JKCARN CCOC(=O)c1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CC[C@H](C)C3)cc1 ZINC000002909572 194168969 /nfs/dbraw/zinc/16/89/69/194168969.db2.gz YZFDHSTWISHGIF-HNNXBMFYSA-N 0 0 454.617 5.976 50 10 JKCARN CCOC(=O)c1ccc(NC(=O)c2c(NCc3sccc3C)sc3c2CCCCC3)cc1 ZINC000002909670 194168972 /nfs/dbraw/zinc/16/89/72/194168972.db2.gz ASLDPTTZEAXEDC-UHFFFAOYSA-N 0 0 468.644 6.428 50 10 JKCARN CCOC(=O)c1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CC[C@@H](C)C3)cc1 ZINC000002909575 194169011 /nfs/dbraw/zinc/16/90/11/194169011.db2.gz YZFDHSTWISHGIF-OAHLLOKOSA-N 0 0 454.617 5.976 50 10 JKCARN Cc1ccc(OCCOc2ccc(Br)cc2/C=C2/SC(=S)N(C)C2=O)cc1 ZINC000002962210 194182499 /nfs/dbraw/zinc/18/24/99/194182499.db2.gz CWBMSWRUBQUYKF-LDADJPATSA-N 0 0 464.406 5.046 50 10 JKCARN CCOc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000002962202 194182537 /nfs/dbraw/zinc/18/25/37/194182537.db2.gz JNDZVQMHWURXJH-FRKPEAEDSA-N 0 0 474.818 6.113 50 10 JKCARN COc1ccc(CN2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)SC2=S)cc1 ZINC000002960193 194181363 /nfs/dbraw/zinc/18/13/63/194181363.db2.gz AKRPDFABEXZLDM-JAIQZWGSSA-N 0 0 476.406 6.663 50 10 JKCARN CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)c1C ZINC000002929251 194173243 /nfs/dbraw/zinc/17/32/43/194173243.db2.gz XEZBHAUPHQLCNB-UHFFFAOYSA-N 0 0 460.480 6.160 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000002932506 194173739 /nfs/dbraw/zinc/17/37/39/194173739.db2.gz VCQKXHAMWFAYFS-WQRHYEAKSA-N 0 0 476.457 6.279 50 10 JKCARN Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000002938720 194174455 /nfs/dbraw/zinc/17/44/55/194174455.db2.gz SKKNLZKHVXFGRC-LPYMAVHISA-N 0 0 463.534 5.217 50 10 JKCARN CC1(C)Cc2c(cc(-c3ccc(Br)cc3)n2-c2ccc(Cl)c(C(F)(F)F)c2)C(=O)C1 ZINC000002941969 194175279 /nfs/dbraw/zinc/17/52/79/194175279.db2.gz RSJKUZKJORWAMW-UHFFFAOYSA-N 0 0 496.754 7.734 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Br)c1OCCOc1ccccc1C ZINC000002966178 194184460 /nfs/dbraw/zinc/18/44/60/194184460.db2.gz PQMKVAHOESRREO-LDADJPATSA-N 0 0 494.432 5.055 50 10 JKCARN CCOc1cc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)ccc1OCc1ccccc1Cl ZINC000002971239 194188606 /nfs/dbraw/zinc/18/86/06/194188606.db2.gz GJSMRLOIIMHHIB-UHFFFAOYSA-N 0 0 458.938 5.563 50 10 JKCARN COCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)SC1=S ZINC000002986446 194195508 /nfs/dbraw/zinc/19/55/08/194195508.db2.gz TVLSTYWCKIROLK-YVLHZVERSA-N 0 0 472.390 5.559 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4F)c4ccccc34)SC2=S)cc1 ZINC000002992785 194196733 /nfs/dbraw/zinc/19/67/33/194196733.db2.gz VPVFXJOYXMOFPW-OYKKKHCWSA-N 0 0 474.582 6.243 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000002994219 194197485 /nfs/dbraw/zinc/19/74/85/194197485.db2.gz CSSJNJMXAQETHO-JWGURIENSA-N 0 0 498.025 6.212 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COc1cc(C2Nc3cccc4cccc(c43)N2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000003641658 194347265 /nfs/dbraw/zinc/34/72/65/194347265.db2.gz RYWBMZZZCNLUOH-UHFFFAOYSA-N 0 0 493.485 6.421 50 10 JKCARN C[C@H]1CCCCN1c1cc(Nc2ccc3c(c2)OCO3)c2c3c1noc3-c1ccccc1C2=O ZINC000003741765 194359046 /nfs/dbraw/zinc/35/90/46/194359046.db2.gz CWBKYHICUBEKTQ-HNNXBMFYSA-N 0 0 453.498 5.890 50 10 JKCARN CCOc1ccc(Nc2cc(N3CCC4(CC3)OCCO4)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741871 194359211 /nfs/dbraw/zinc/35/92/11/194359211.db2.gz BBORPFDKGKUJFU-UHFFFAOYSA-N 0 0 497.551 5.525 50 10 JKCARN COc1cc(Nc2cc(N3CCC[C@H](C)C3)c3noc4c3c2C(=O)c2ccccc2-4)cc(OC)c1OC ZINC000003741791 194359269 /nfs/dbraw/zinc/35/92/69/194359269.db2.gz KKVUREJQJJWHPA-INIZCTEOSA-N 0 0 499.567 6.045 50 10 JKCARN CCOC(=O)c1cccc(Nc2cc(N3CCC[C@H](C)C3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000003741780 194359302 /nfs/dbraw/zinc/35/93/02/194359302.db2.gz AFDIAFZFTUJIGH-KRWDZBQOSA-N 0 0 481.552 6.196 50 10 JKCARN C[C@@H]1CCCN(c2cc(Nc3ccc4c(c3)OCCO4)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000003741798 194359391 /nfs/dbraw/zinc/35/93/91/194359391.db2.gz IOZNJUDNFHAUBP-MRXNPFEDSA-N 0 0 467.525 5.790 50 10 JKCARN O=C1c2ccccc2-c2onc3c2c1c(Nc1ccc(F)cc1)cc3N1CCC2(CC1)OCCO2 ZINC000003741870 194359413 /nfs/dbraw/zinc/35/94/13/194359413.db2.gz AASCYBNIHCGAAZ-UHFFFAOYSA-N 0 0 471.488 5.265 50 10 JKCARN CCOc1ccc(Nc2cc(N3CCN(CC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741963 194359527 /nfs/dbraw/zinc/35/95/27/194359527.db2.gz AALYMGLKXRAKRZ-UHFFFAOYSA-N 0 0 468.557 5.323 50 10 JKCARN CCOC(=O)c1cccc(Nc2cc(N3CCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000003741985 194359578 /nfs/dbraw/zinc/35/95/78/194359578.db2.gz HIRNXWCBWVXUQX-UHFFFAOYSA-N 0 0 467.525 5.950 50 10 JKCARN C[C@@H]1C[C@@H](C)CN(c2cc(Nc3ccc4c(c3)OCCO4)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000003741904 194359622 /nfs/dbraw/zinc/35/96/22/194359622.db2.gz FCCAGPKONYHVKT-IAGOWNOFSA-N 0 0 481.552 6.036 50 10 JKCARN COc1ccc(Nc2cc(N3C[C@@H](C)C[C@H](C)C3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741909 194359664 /nfs/dbraw/zinc/35/96/64/194359664.db2.gz VGVQSQTUITVCBH-IRXDYDNUSA-N 0 0 453.542 6.274 50 10 JKCARN COC(=O)c1ccc(Nc2cc(N3CCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741994 194359693 /nfs/dbraw/zinc/35/96/93/194359693.db2.gz FSHSMSCSRISECF-UHFFFAOYSA-N 0 0 453.498 5.560 50 10 JKCARN Cc1cccc(COc2ccc(/C=C3/SC(=S)N(c4ccc(Br)cc4)C3=O)cc2)c1 ZINC000003768716 194360479 /nfs/dbraw/zinc/36/04/79/194360479.db2.gz NPBVLEWDXYSNQJ-HYARGMPZSA-N 0 0 496.451 6.742 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(c3ccc(Br)cc3)C2=O)ccc1OCC(C)C ZINC000003768794 194360482 /nfs/dbraw/zinc/36/04/82/194360482.db2.gz HGRYNWKLVPLOFM-YBFXNURJSA-N 0 0 478.433 5.898 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(c3ccc(Br)cc3)C2=O)ccc1OC(C)C ZINC000003768714 194360564 /nfs/dbraw/zinc/36/05/64/194360564.db2.gz HKZOTZSADJHYTO-WOJGMQOQSA-N 0 0 464.406 5.651 50 10 JKCARN CCOc1ccc(/C=C2/SC(=S)N(c3ccc(Br)cc3)C2=O)cc1OCC ZINC000003768708 194360588 /nfs/dbraw/zinc/36/05/88/194360588.db2.gz QUOZELKEKGVLKI-LDADJPATSA-N 0 0 464.406 5.652 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)cc(I)c1O ZINC000003769065 194360598 /nfs/dbraw/zinc/36/05/98/194360598.db2.gz HRQAJBBFXHHODQ-MHWRWJLKSA-N 0 0 497.379 5.110 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccccc1 ZINC000003768656 194360620 /nfs/dbraw/zinc/36/06/20/194360620.db2.gz QRQWJNINFAPMLW-PCLIKHOPSA-N 0 0 475.635 6.687 50 10 JKCARN CCOc1cc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)ccc1OCc1ccc(Cl)cc1 ZINC000003771139 194361173 /nfs/dbraw/zinc/36/11/73/194361173.db2.gz MKQUFWVUTLCXQT-UHFFFAOYSA-N 0 0 458.938 5.563 50 10 JKCARN COc1cc(/C=C2\C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1OCCOc1ccccc1 ZINC000003859625 194364925 /nfs/dbraw/zinc/36/49/25/194364925.db2.gz WWDPDAXMPRATKK-WZOBNIDESA-N 0 0 497.576 5.457 50 10 JKCARN CCOC(=O)C1=C(C(=O)OCC)SC(=C2c3cc(C)ccc3N(C)C(C)(C)C2=S)S1 ZINC000003878847 194366421 /nfs/dbraw/zinc/36/64/21/194366421.db2.gz PSJMVPPPADLXFV-UHFFFAOYSA-N 0 0 463.646 5.080 50 10 JKCARN CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2cccc([N+](=O)[O-])c2)N3)cc1 ZINC000004003799 194368717 /nfs/dbraw/zinc/36/87/17/194368717.db2.gz DNXTXNYDHDNNII-PPJWLVRDSA-N 0 0 491.569 5.621 50 10 JKCARN COc1cc([C@H](Nc2ccccn2)c2ccc3cccnc3c2O)cc(Br)c1OC ZINC000004164750 194381943 /nfs/dbraw/zinc/38/19/43/194381943.db2.gz YTSQXCDEMAKOKZ-FQEVSTJZSA-N 0 0 466.335 5.317 50 10 JKCARN COc1cc([C@@H](Nc2ccccn2)c2ccc3cccnc3c2O)cc(Br)c1OC ZINC000004164751 194382066 /nfs/dbraw/zinc/38/20/66/194382066.db2.gz YTSQXCDEMAKOKZ-HXUWFJFHSA-N 0 0 466.335 5.317 50 10 JKCARN COc1cccc(C(=O)Oc2ccc(/N=N/c3ccc(OC(=O)c4cccc(OC)c4)cc3)cc2)c1 ZINC000004017288 194370037 /nfs/dbraw/zinc/37/00/37/194370037.db2.gz JKXCDCSOARAOME-QVIHXGFCSA-N 0 0 482.492 6.558 50 10 biogenic JKCARN CN(C)c1ccc(/C=C2\C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2c2ccccc2)cc1 ZINC000004046361 194372083 /nfs/dbraw/zinc/37/20/83/194372083.db2.gz CCINOYYRPBHKGG-KQWNVCNZSA-N 0 0 485.012 6.364 50 10 JKCARN CCCN(CCC)c1ccc([C@@H]2Nc3sc4c(c3C(=O)N2)CCN(Cc2ccccc2)C4)cc1 ZINC000004091840 194376756 /nfs/dbraw/zinc/37/67/56/194376756.db2.gz ASIBNNBAKZAZLU-SANMLTNESA-N 0 0 474.674 5.787 50 10 JKCARN Cc1ccc(C)n1-c1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cc(C)ccc3n2)cc1 ZINC000004121887 194380052 /nfs/dbraw/zinc/38/00/52/194380052.db2.gz BOHBHLZHWYPNIQ-UHFFFAOYSA-N 0 0 474.560 6.657 50 10 JKCARN CC[C@@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccccc3OC)c(C(F)(F)F)oc21 ZINC000004290006 194387358 /nfs/dbraw/zinc/38/73/58/194387358.db2.gz KBEDTBQFKKWVJW-OAHLLOKOSA-N 0 0 461.480 5.958 50 10 biogenic JKCARN COc1ccc(/C=C2\C=C(c3ccccc3)N(c3cccc(Cl)c3)C2=O)cc1Br ZINC000008385880 194439293 /nfs/dbraw/zinc/43/92/93/194439293.db2.gz VLVCDLCYBIJEPK-LDADJPATSA-N 0 0 466.762 6.582 50 10 JKCARN Cc1c(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)c2ccccc2n1CCOc1cc(C)cc(C)c1 ZINC000008407985 194442755 /nfs/dbraw/zinc/44/27/55/194442755.db2.gz PZNXDYWFZJWXLW-IAWHSNBSSA-N 0 0 499.640 5.921 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C/c3c(C)n(Cc4ccccc4F)c4ccccc34)C2=N)S1 ZINC000008450630 194451048 /nfs/dbraw/zinc/45/10/48/194451048.db2.gz VQGUVZIDCMVJJU-HGEMSSTASA-N 0 0 459.550 5.556 50 10 JKCARN Cc1cc(/C=C2/C(=N)N3N=C(c4ccccc4C)SC3=NC2=O)c(C)n1-c1cccc(F)c1 ZINC000008450652 194451130 /nfs/dbraw/zinc/45/11/30/194451130.db2.gz DGLIWNZXGCVGMG-CJSRDQHASA-N 0 0 457.534 5.209 50 10 JKCARN O=C(Oc1cccc2c1C(=O)c1ccccc1C2=O)c1cc(Br)ccc1Br ZINC000008452268 194451607 /nfs/dbraw/zinc/45/16/07/194451607.db2.gz NTNCRXGTONZNMW-UHFFFAOYSA-N 0 0 486.115 5.206 50 10 JKCARN Cc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000008454141 194452691 /nfs/dbraw/zinc/45/26/91/194452691.db2.gz WYUBHUPJBJOLMI-KBVAKVRCSA-N 0 0 489.663 7.368 50 10 JKCARN N=C1/C(=C/c2ccc(OC(=O)c3ccccc3F)cc2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000008495606 194454260 /nfs/dbraw/zinc/45/42/60/194454260.db2.gz JBTKIQBYBKULHJ-XDWJAMLSSA-N 0 0 469.497 5.349 50 10 JKCARN CCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@H](Nc1ccccc1)c1ccc(N(C)C)cc1 ZINC000008684653 194476508 /nfs/dbraw/zinc/47/65/08/194476508.db2.gz TUXNHFUXZNQYFF-XYFQYJLHSA-N 0 0 451.551 5.960 50 10 JKCARN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000009010258 194503621 /nfs/dbraw/zinc/50/36/21/194503621.db2.gz CVMHTPLQLAAOPQ-XYGWBWBKSA-N 0 0 489.019 5.757 50 10 JKCARN CCSc1nc2ccccc2n1C(=O)CCN1C(=O)/C(=C/c2cccs2)SC1=S ZINC000009007683 194502529 /nfs/dbraw/zinc/50/25/29/194502529.db2.gz JPTLEVUGUJCDBJ-VBKFSLOCSA-N 0 0 459.643 5.142 50 10 JKCARN CCOC(=O)[C@@H]1CCCN(c2cc(Nc3ccc(OC)cc3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009015663 194505730 /nfs/dbraw/zinc/50/57/30/194505730.db2.gz COFPFXTVGQCWKI-QGZVFWFLSA-N 0 0 497.551 5.571 50 10 JKCARN Cc1ccc2c(c1)NC(C)(C)C(=S)C2=C1SC(C(=O)OC(C)C)=C(C(=O)OC(C)C)S1 ZINC000009015585 194505740 /nfs/dbraw/zinc/50/57/40/194505740.db2.gz MMYBURPJGJTWFY-UHFFFAOYSA-N 0 0 477.673 5.832 50 10 JKCARN CCCCCC1=NN2C(=NC(=O)/C(=C/c3cn(Cc4cccc(C)c4)c4ccccc34)C2=N)S1 ZINC000009113767 194533557 /nfs/dbraw/zinc/53/35/57/194533557.db2.gz SNYIXOMUCFDRNF-IYYHIDBJSA-N 0 0 469.614 6.197 50 10 JKCARN CCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc(Cl)c4C)c3C)C2=N)S1 ZINC000009159677 194576080 /nfs/dbraw/zinc/57/60/80/194576080.db2.gz BVZWMJBYQPOSKM-DBQMFKLFSA-N 0 0 468.026 6.255 50 10 JKCARN COc1ccccc1N1C(=O)/C(=C\c2ccccc2OCc2ccc(F)cc2)SC1=S ZINC000009232476 194618034 /nfs/dbraw/zinc/61/80/34/194618034.db2.gz XYBOEICDTHSKSJ-HYARGMPZSA-N 0 0 451.544 5.819 50 10 JKCARN CN(C)c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)SC2=S)cc1 ZINC000009232592 194618060 /nfs/dbraw/zinc/61/80/60/194618060.db2.gz CTVBSGKWGQLLQL-UDWIEESQSA-N 0 0 485.974 5.980 50 10 JKCARN CC(C)(C)C(=O)[C@H]1[C@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N12 ZINC000009232582 194618081 /nfs/dbraw/zinc/61/80/81/194618081.db2.gz QUVRNKYCHZLDKN-UODIDJSMSA-N 0 0 479.551 5.874 50 10 JKCARN 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ZINC000020763414 195219615 /nfs/dbraw/zinc/21/96/15/195219615.db2.gz ZUDCITFFDCGOMF-UPVQGACJSA-N 0 0 469.810 6.593 50 10 JKCARN COc1cccc(C2=N[C@@H](c3ccc(Cl)cc3)N[C@H](c3cc(Br)ccc3O)C2)c1 ZINC000020763641 195219673 /nfs/dbraw/zinc/21/96/73/195219673.db2.gz GXSDOHOMIVWSSM-JTHBVZDNSA-N 0 0 471.782 6.039 50 10 JKCARN Oc1ccc(Br)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2ccccc2Cl)N1 ZINC000020763562 195219708 /nfs/dbraw/zinc/21/97/08/195219708.db2.gz SWYXXQZDYLFTRZ-CVDCTZTESA-N 0 0 485.765 5.759 50 10 JKCARN CCc1ccc(C2=N[C@H](c3cc(Br)ccc3F)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000020763815 195219863 /nfs/dbraw/zinc/21/98/63/195219863.db2.gz XRSYDPXTAHWBSO-UPVQGACJSA-N 0 0 487.800 6.732 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3ccccc3F)N[C@@H](c3cc(Br)ccc3O)C2)cc1 ZINC000020763930 195219900 /nfs/dbraw/zinc/21/99/00/195219900.db2.gz WOWXJZXLTOOWJM-VWNXMTODSA-N 0 0 469.354 5.915 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=N[C@@H](c3ccc(C(F)(F)F)cc3)N2)c1O ZINC000020764232 195219913 /nfs/dbraw/zinc/21/99/13/195219913.db2.gz PUZBIXSJNMTNFE-XUZZJYLKSA-N 0 0 474.910 6.686 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(OC)cc3)=N[C@@H](c3ccc(F)c(Br)c3)N2)c1O ZINC000020764264 195219921 /nfs/dbraw/zinc/21/99/21/195219921.db2.gz JUCLLXQEFFFIPX-WIOPSUGQSA-N 0 0 499.380 5.924 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=N[C@H](c3ccc(C(F)(F)F)cc3)N2)c1O ZINC000020764240 195219937 /nfs/dbraw/zinc/21/99/37/195219937.db2.gz PUZBIXSJNMTNFE-URXFXBBRSA-N 0 0 474.910 6.686 50 10 JKCARN Oc1ccc(Br)cc1[C@H]1CC(c2ccc(Cl)cc2)=N[C@H](c2ccc(Cl)cc2)N1 ZINC000020764006 195219990 /nfs/dbraw/zinc/21/99/90/195219990.db2.gz NOADTLCTVZLFQK-IRLDBZIGSA-N 0 0 476.201 6.684 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(OC)cc3)=N[C@@H](c3ccc(Cl)cc3Cl)N2)c1O ZINC000020764252 195220047 /nfs/dbraw/zinc/22/00/47/195220047.db2.gz YECKCJQLGGPVFL-RCZVLFRGSA-N 0 0 471.384 6.329 50 10 JKCARN CCc1ccc(C2=N[C@@H](c3cccc(F)c3)N[C@H](c3cc(Br)ccc3O)C2)cc1 ZINC000020764537 195220178 /nfs/dbraw/zinc/22/01/78/195220178.db2.gz GURQEHVXBUPKPG-LADGPHEKSA-N 0 0 453.355 6.079 50 10 JKCARN CCc1ccc(C2=N[C@@H](c3ccc(OC)c(Br)c3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000020764825 195220209 /nfs/dbraw/zinc/22/02/09/195220209.db2.gz MZGGLSZBOIYCKI-RCZVLFRGSA-N 0 0 499.836 6.602 50 10 JKCARN CCc1ccc(C2=N[C@H](c3ccccc3F)N[C@@H](c3cc(Br)ccc3O)C2)cc1 ZINC000020764519 195220248 /nfs/dbraw/zinc/22/02/48/195220248.db2.gz UMCBVNAZEATCGJ-VWNXMTODSA-N 0 0 453.355 6.079 50 10 JKCARN COc1ccc(Br)cc1[C@@H]1N=C(c2ccc(C)cc2)C[C@H](c2ccccc2O)N1 ZINC000020764716 195220287 /nfs/dbraw/zinc/22/02/87/195220287.db2.gz PLMVEGKVCWUQBB-ZJSXRUAMSA-N 0 0 451.364 5.694 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(C)cc3)=N[C@@H](c3ccc(Cl)cc3Cl)N2)c1O ZINC000020764680 195220329 /nfs/dbraw/zinc/22/03/29/195220329.db2.gz JCGIYGQERXXZQT-WIOPSUGQSA-N 0 0 455.385 6.629 50 10 JKCARN COc1ccc(C2=N[C@H](c3ccc(C(F)(F)F)cc3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000020764563 195220338 /nfs/dbraw/zinc/22/03/38/195220338.db2.gz VRVGODHJPYIHDN-GGAORHGYSA-N 0 0 460.883 6.296 50 10 JKCARN COc1ccc(Br)cc1[C@@H]1N=C(c2ccc3c(c2)OCO3)C[C@@H](c2ccccc2O)N1 ZINC000020765196 195220545 /nfs/dbraw/zinc/22/05/45/195220545.db2.gz SEJVZWNECJAVCW-YADARESESA-N 0 0 481.346 5.115 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(Br)cc3)=N[C@H](c3ccccc3C)N2)c1O ZINC000020765200 195220550 /nfs/dbraw/zinc/22/05/50/195220550.db2.gz AJEZXYSKDXAOHQ-DHLKQENFSA-N 0 0 465.391 6.084 50 10 JKCARN Oc1ccc(Br)cc1[C@@H]1CC(c2ccc(Cl)cc2)=N[C@H](c2c(F)cccc2Cl)N1 ZINC000020765149 195220561 /nfs/dbraw/zinc/22/05/61/195220561.db2.gz QUNZLDYJOMTILL-UGKGYDQZSA-N 0 0 494.191 6.823 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3c(F)cccc3Cl)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000020765132 195220771 /nfs/dbraw/zinc/22/07/71/195220771.db2.gz GBRPNFHCDTTXPY-QPPBQGQZSA-N 0 0 459.348 6.459 50 10 JKCARN COc1ccc(Br)cc1[C@H]1N=C(c2ccc3c(c2)OCO3)C[C@H](c2ccccc2O)N1 ZINC000020765184 195220776 /nfs/dbraw/zinc/22/07/76/195220776.db2.gz SEJVZWNECJAVCW-DVECYGJZSA-N 0 0 481.346 5.115 50 10 JKCARN Oc1ccc(Cl)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2c(F)cccc2Cl)N1 ZINC000020765215 195220782 /nfs/dbraw/zinc/22/07/82/195220782.db2.gz KBGROKHFBBUDKM-JPYJTQIMSA-N 0 0 459.304 5.789 50 10 JKCARN Cc1ccccc1/N=N/c1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)c(C)c1 ZINC000020896667 195240079 /nfs/dbraw/zinc/24/00/79/195240079.db2.gz AFCRHZPAAUWFCS-ZQHSETAFSA-N 0 0 454.486 6.397 50 10 JKCARN COc1cc(Cl)c(C)cc1NC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1 ZINC000020902529 195241725 /nfs/dbraw/zinc/24/17/25/195241725.db2.gz PXTALMAYTSXKHP-UHFFFAOYSA-N 0 0 485.027 7.636 50 10 JKCARN O=C(c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1)N1CCC2(CC1)OCCO2 ZINC000020902477 195241776 /nfs/dbraw/zinc/24/17/76/195241776.db2.gz FILMVWIRMIEQBM-UHFFFAOYSA-N 0 0 456.586 5.392 50 10 JKCARN Cc1ccc(-c2cc(=O)oc3c2ccc2c3CN(c3ccc(OC(F)(F)F)cc3)CO2)cc1 ZINC000020934034 195252181 /nfs/dbraw/zinc/25/21/81/195252181.db2.gz UENFHBPOJYLHPL-UHFFFAOYSA-N 0 0 453.416 6.024 50 10 JKCARN COc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccc(N(C)C)cc2)cc1OC 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/nfs/dbraw/zinc/32/70/26/195327026.db2.gz OVJDNZGMSGGJDG-HHHXNRCGSA-N 0 0 454.549 6.128 50 10 JKCARN COc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)cc1OC ZINC000021891698 195327029 /nfs/dbraw/zinc/32/70/29/195327029.db2.gz XBHBTZVUWVPWEM-NDEPHWFRSA-N 0 0 482.584 5.698 50 10 JKCARN COc1cccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)c1 ZINC000021891624 195327037 /nfs/dbraw/zinc/32/70/37/195327037.db2.gz HZSUWENRWZBJRN-MHZLTWQESA-N 0 0 452.558 5.689 50 10 JKCARN COc1cccc(CNC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(N(C)C)cc2)c1 ZINC000021891927 195327201 /nfs/dbraw/zinc/32/72/01/195327201.db2.gz ZTTYOMNTQWSZEH-NDEPHWFRSA-N 0 0 466.585 5.367 50 10 JKCARN COC(=O)c1ccc([C@@H]2N=C(c3cccc(Br)c3)C[C@H](c3ccccc3O)N2)cc1 ZINC000058136875 195366377 /nfs/dbraw/zinc/36/63/77/195366377.db2.gz BDECXMPWBJFPOB-FYYLOGMGSA-N 0 0 465.347 5.164 50 10 JKCARN Cc1cc(C(=O)Nc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)c(C)n1-c1cccc(C(C)C)c1 ZINC000058157474 195367512 /nfs/dbraw/zinc/36/75/12/195367512.db2.gz 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50 10 JKCARN CC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccc(C)cc3N21 ZINC000106535558 195454878 /nfs/dbraw/zinc/45/48/78/195454878.db2.gz DHXZRFZTLGESMD-TWJOJJKGSA-N 0 0 467.952 5.671 50 10 JKCARN CCN(Cc1ccccc1)C(=O)c1ccc(/N=N/[C@@H]2C(=O)Nc3c2cccc3C(F)(F)F)cc1 ZINC000095541021 129903245 /nfs/dbraw/zinc/90/32/45/129903245.db2.gz XROIUEPLGTZWJE-WQZLXCGQSA-N 0 0 466.463 6.145 50 10 JKCARN CC(=O)N(c1nc(C=C2SC(Nc3cc(C)ccc3C)=NC2=O)cs1)c1cccc(Cl)c1 ZINC000096403052 130079162 /nfs/dbraw/zinc/07/91/62/130079162.db2.gz QSGXLLXZSJQLRR-RGVLZGJSSA-N 0 0 483.018 6.180 50 10 JKCARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000102788957 130304793 /nfs/dbraw/zinc/30/47/93/130304793.db2.gz HOONQNIPBWDNBM-DFXYEROKSA-N 0 0 483.612 7.086 50 10 JKCARN Cc1ccc(C(O)(C(=O)N=NC2C(=O)Nc3ccc(Br)cc32)c2ccc(C)cc2)cc1 ZINC000103561232 130644284 /nfs/dbraw/zinc/64/42/84/130644284.db2.gz WEXPGFZYRGKWLN-BYYHNAKLSA-N 0 0 478.346 5.799 50 10 JKCARN Cc1ccc(-c2c3c(c(-c4ccccc4)n2-c2ccccc2N)C(=O)c2ccccc2C3=O)cc1 ZINC000002227773 518188086 /nfs/dbraw/zinc/18/80/86/518188086.db2.gz XWIYHMRZEWLACC-UHFFFAOYSA-N 0 0 454.529 6.477 50 10 JKCARN CC(=O)c1cccc(-n2c(-c3ccc(Br)cc3)cc3c2C[C@@H](c2ccccc2)CC3=O)c1 ZINC000002512759 518415731 /nfs/dbraw/zinc/41/57/31/518415731.db2.gz RCGJOJZVGKEZSY-JOCHJYFZSA-N 0 0 484.393 7.022 50 10 JKCARN CC(NC(c1ccccc1)c1ccccc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000008694712 518476193 /nfs/dbraw/zinc/47/61/93/518476193.db2.gz DYFGNUSHWHZEHF-LTGZKZEYSA-N 0 0 492.526 6.214 50 10 JKCARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000033665931 518593676 /nfs/dbraw/zinc/59/36/76/518593676.db2.gz SOUDAMGPZWSNBN-SMIHKQSGSA-N 0 0 485.967 5.982 50 10 JKCARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(F)ccc3N21 ZINC000002449897 518593845 /nfs/dbraw/zinc/59/38/45/518593845.db2.gz GSCQKADTMXHBEK-CYXNTTPDSA-N 0 0 497.541 6.013 50 10 JKCARN 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CC[C@H](C)c1ccc(OCCCOc2cccc(/C=C3\SC(=S)N(CC)C3=O)c2)cc1 ZINC000012349800 522037825 /nfs/dbraw/zinc/03/78/25/522037825.db2.gz ATNVMGQMFSILJN-ZVTCDHROSA-N 0 0 455.645 6.269 50 10 JKCARN COC(=O)c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000006057151 522166817 /nfs/dbraw/zinc/16/68/17/522166817.db2.gz JWRFBVMNCFWSHD-UMFSSWHCSA-N 0 0 474.582 5.409 50 10 JKCARN COC(=O)c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000008590000 522167254 /nfs/dbraw/zinc/16/72/54/522167254.db2.gz WZTTWNGEAPTPCC-UMFSSWHCSA-N 0 0 474.582 5.409 50 10 JKCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cc3cc(Br)ccc3o2)cc1 ZINC000008846120 522172639 /nfs/dbraw/zinc/17/26/39/522172639.db2.gz SQJJHHZLOIJVBZ-FQEVSTJZSA-N 0 0 457.368 5.083 50 10 JKCARN CN(C)c1ccc(CNC(=O)c2ccc(Oc3nccnc3Sc3ccc(Cl)cc3)cc2)cc1 ZINC000033139919 522205748 /nfs/dbraw/zinc/20/57/48/522205748.db2.gz XLIFIIQJCUDRMD-UHFFFAOYSA-N 0 0 491.016 6.070 50 10 JKCARN CN(C)c1ccc([C@H](CNC(=O)c2cccc(C(F)(F)F)c2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914476 522247997 /nfs/dbraw/zinc/24/79/97/522247997.db2.gz LMILAQBIZJXKET-SANMLTNESA-N 0 0 496.577 5.065 50 10 JKCARN CN(C)c1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 ZINC000006135914 522249782 /nfs/dbraw/zinc/24/97/82/522249782.db2.gz CBBPAFBHSFFNGC-LADGPHEKSA-N 0 0 466.354 5.897 50 10 JKCARN CC[C@@H](C)c1ccc(-n2c(C)cc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)c2C)cc1 ZINC000013777409 522427442 /nfs/dbraw/zinc/42/74/42/522427442.db2.gz JNCZLNLAKJGQMK-VXPUMRPOSA-N 0 0 480.637 6.912 50 10 JKCARN CC[C@@H](C)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2/SC(=S)N(C)C2=O)cc1 ZINC000013943177 522428647 /nfs/dbraw/zinc/42/86/47/522428647.db2.gz PVNPGSSRAVXRCX-HFITWMCCSA-N 0 0 472.588 5.397 50 10 JKCARN CC[C@@H](C)c1ccccc1OCCOc1c(Cl)cc(C=C2SC(=S)NC2=O)cc1OC ZINC000013940146 522436274 /nfs/dbraw/zinc/43/62/74/522436274.db2.gz DBCPPYLKIUPANR-KELUXRKGSA-N 0 0 478.035 5.809 50 10 JKCARN CC[C@@H](C)c1ccccc1OCCOc1cccc(/C=C2\C(=O)N=C3SC(C(C)C)=NN3C2=N)c1 ZINC000008494973 522436541 /nfs/dbraw/zinc/43/65/41/522436541.db2.gz JIURSOGDLOUSPY-UIDAZFDZSA-N 0 0 490.629 5.933 50 10 JKCARN COc1cc(OC)c(/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)cc1Br ZINC000002813848 522787818 /nfs/dbraw/zinc/78/78/18/522787818.db2.gz BOXOFVCMNRPXMK-UNOMPAQXSA-N 0 0 478.433 5.300 50 10 JKCARN COC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)/C1=C\c1cc(C)n(-c2cccc(C)c2)c1C ZINC000014009558 522865800 /nfs/dbraw/zinc/86/58/00/522865800.db2.gz XPDGMKGBXDMNNV-IMRQLAEWSA-N 0 0 484.596 5.326 50 10 JKCARN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cc(C)n(-c2ccc(OC)c(Cl)c2)c1C ZINC000016268316 522867671 /nfs/dbraw/zinc/86/76/71/522867671.db2.gz NHCHFNBUKVRJEQ-MTJSOVHGSA-N 0 0 480.948 5.222 50 10 JKCARN COC(=O)C1=C(c2ccccc2)S/C(=C2\c3cc(OC)ccc3NC(C)(C)C2=S)S1 ZINC000006077074 522896481 /nfs/dbraw/zinc/89/64/81/522896481.db2.gz SKVTWJFBZMFZNG-XLNRJJMWSA-N 0 0 455.626 5.960 50 10 JKCARN COc1cc([C@@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@H]32)cc(Br)c1OC ZINC000012468679 522929474 /nfs/dbraw/zinc/92/94/74/522929474.db2.gz PRLJSRVZWIPGCE-VFVRVIDISA-N 0 0 465.185 6.055 50 10 JKCARN COc1ccc(-c2c(=O)c3ccc([O-])c(C[N@@H+]4CCCC[C@@H]4C)c3oc2C(F)(F)F)cc1OC ZINC000006148672 523072898 /nfs/dbraw/zinc/07/28/98/523072898.db2.gz CCNHMLGJOMBNLK-AWEZNQCLSA-N 0 0 477.479 5.576 50 10 biogenic JKCARN COc1ccc(-c2ccc(CCC(=O)NCC3CCCCC3)n2-c2ccc(SC)cc2)cc1 ZINC000023429606 523132418 /nfs/dbraw/zinc/13/24/18/523132418.db2.gz VWGYKBJXQZOYBP-UHFFFAOYSA-N 0 0 462.659 6.504 50 10 JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)c(C)c1 ZINC000016193148 523239782 /nfs/dbraw/zinc/23/97/82/523239782.db2.gz UNPRGFXNJPTKIK-KURUZVKSSA-N 0 0 491.638 5.237 50 10 JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCCCC3)=NC2=O)cc1F ZINC000033662598 523239964 /nfs/dbraw/zinc/23/99/64/523239964.db2.gz WRDIVXQJWGYBNB-PXLXIMEGSA-N 0 0 462.550 5.143 50 10 JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1C ZINC000016700659 523240956 /nfs/dbraw/zinc/24/09/56/523240956.db2.gz BKNPLOJPTUVSQR-XYGWBWBKSA-N 0 0 497.645 6.258 50 10 JKCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)c1 ZINC000013618934 523241661 /nfs/dbraw/zinc/24/16/61/523241661.db2.gz WQKJQNCWHLBSJM-UCQKPKSFSA-N 0 0 487.606 5.851 50 10 JKCARN COCCCN1C(=O)/C(=C\c2ccc(OC(=O)c3oc4ccccc4c3C)c(OC)c2)SC1=S ZINC000002444593 523272301 /nfs/dbraw/zinc/27/23/01/523272301.db2.gz PJFNQFZFSSTQBF-KGENOOAVSA-N 0 0 497.594 5.207 50 10 JKCARN CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)N2CCc3ccccc32)c2ccccc21 ZINC000020438857 523301801 /nfs/dbraw/zinc/30/18/01/523301801.db2.gz PSSSMVDMGFPCGK-ULJHMMPZSA-N 0 0 453.517 5.161 50 10 JKCARN COc1ccc(-n2c(-c3cccc(Br)c3)cc3c2CC(C)(C)CC3=O)cc1OC ZINC000002512757 523306155 /nfs/dbraw/zinc/30/61/55/523306155.db2.gz XHDCUSSVWNGLFY-UHFFFAOYSA-N 0 0 454.364 6.079 50 10 JKCARN COc1ccc(-n2c(C)c(C(=O)N3CCN(c4ccccc4C)CC3)cc2-c2ccccc2)c(OC)c1 ZINC000016531758 523312535 /nfs/dbraw/zinc/31/25/35/523312535.db2.gz XLTXMLNDEFAQNY-UHFFFAOYSA-N 0 0 495.623 5.741 50 10 JKCARN COc1ccc(-n2c(CCC(=O)NCc3cccs3)ccc2-c2ccc(Cl)cc2)cc1 ZINC000023460095 523313412 /nfs/dbraw/zinc/31/34/12/523313412.db2.gz GCUMSOSGHLFVTD-UHFFFAOYSA-N 0 0 450.991 6.117 50 10 JKCARN CCn1cc(CN2CC[C@@H](c3cc4c(cc3Cl)OCO4)Sc3cc(OC)ccc32)c(C)n1 ZINC000014995188 523374908 /nfs/dbraw/zinc/37/49/08/523374908.db2.gz KWAMUKISSRLDHT-QHCPKHFHSA-N 0 0 472.010 5.846 50 10 JKCARN COc1ccc(/C=C/C(=O)Nc2ccc(NC3CCCCC3)c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000023634118 523396704 /nfs/dbraw/zinc/39/67/04/523396704.db2.gz NBRRTKSRQUCQHT-QGOAFFKASA-N 0 0 480.564 5.867 50 10 biogenic JKCARN COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\SC(=S)N(C4CCCCC4)C3=O)cc2)cc1 ZINC000016115343 523400476 /nfs/dbraw/zinc/40/04/76/523400476.db2.gz LLQGDUHGVHMQKY-CSMLLFHVSA-N 0 0 479.623 5.848 50 10 JKCARN COc1ccc(/C=C2/SC(=O)N(CCCCCC(=O)NC34CC5CC(CC(C5)C3)C4)C2=S)cc1 ZINC000004151158 523413659 /nfs/dbraw/zinc/41/36/59/523413659.db2.gz JSQOJKSUCHHZTF-OEAKJJBVSA-N 0 0 498.714 6.178 50 10 JKCARN COc1ccc(C=C2SC(Nc3ccccc3)=NC2=O)cc1Cn1nc(C)c(Br)c1C ZINC000020294345 523414109 /nfs/dbraw/zinc/41/41/09/523414109.db2.gz UYPCBNSQLJXMOU-UDWIEESQSA-N 0 0 497.418 5.402 50 10 JKCARN COc1ccc(/C=C2\C(=N)N3N=C(CCC4CCCCC4)SC3=NC2=O)cc1Br ZINC000033740062 523417162 /nfs/dbraw/zinc/41/71/62/523417162.db2.gz ZPYUGADNXXFKEZ-SOPDNMILSA-N 0 0 475.412 5.437 50 10 JKCARN COc1ccc(C=C2SC(Nc3ccccc3)=NC2=O)cc1OCc1ccc(Cl)cc1Cl ZINC000033347625 523429651 /nfs/dbraw/zinc/42/96/51/523429651.db2.gz GXPIEAXGLQVBMT-UUYOSTAYSA-N 0 0 485.392 6.663 50 10 JKCARN COc1ccc(Br)cc1/C=C1\SC(=S)N(c2ccc(Cl)cc2Cl)C1=O ZINC000016193407 523489214 /nfs/dbraw/zinc/48/92/14/523489214.db2.gz PXJGXAAGBPZJAA-CHHVJCJISA-N 0 0 475.216 6.170 50 10 JKCARN COc1ccc(Br)cc1CNC(=O)c1ccc(-n2c(C)cc3c2CC[C@@H](C)C3)cc1 ZINC000008602228 523499728 /nfs/dbraw/zinc/49/97/28/523499728.db2.gz NMOPMOYYVHIFRB-MRXNPFEDSA-N 0 0 467.407 5.612 50 10 JKCARN CN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)SC1=S ZINC000008749228 523676672 /nfs/dbraw/zinc/67/66/72/523676672.db2.gz YPGNPHWDROPJNO-GIJQJNRQSA-N 0 0 460.411 5.736 50 10 JKCARN COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1[N+](=O)[O-])N2 ZINC000036056879 523843231 /nfs/dbraw/zinc/84/32/31/523843231.db2.gz FGEICFJXYMMLJN-LJKQEARRSA-N 0 0 491.569 5.539 50 10 JKCARN COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(Cl)c1)N2 ZINC000008589999 523843988 /nfs/dbraw/zinc/84/39/88/523843988.db2.gz FRLVTHSQQRTALA-SWYRRKHMSA-N 0 0 481.017 6.284 50 10 JKCARN CCc1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(C5CCCCC5)SC4=NC3=O)c2C)cc1 ZINC000033761509 523866300 /nfs/dbraw/zinc/86/63/00/523866300.db2.gz BTZVVBNMUCBTMR-KLUMOMIWSA-N 0 0 459.619 5.856 50 10 JKCARN CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3nc4ccccc4s3)C2=O)cc1 ZINC000033414022 523874082 /nfs/dbraw/zinc/87/40/82/523874082.db2.gz RFHQDDJZHGCUHM-QGOAFFKASA-N 0 0 453.614 5.089 50 10 JKCARN COc1ccc(CCN2C(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)SC2=S)cc1OC ZINC000026965619 523943781 /nfs/dbraw/zinc/94/37/81/523943781.db2.gz ZJKZSRIZWWXURY-HYARGMPZSA-N 0 0 486.014 6.061 50 10 JKCARN COc1ccc(CCNC(=O)CCc2ccc(-c3ccc(F)cc3)n2-c2ccc(NC(C)=O)cc2)cc1 ZINC000025146834 523956706 /nfs/dbraw/zinc/95/67/06/523956706.db2.gz GGUJZXAYTCXYCN-UHFFFAOYSA-N 0 0 499.586 5.542 50 10 JKCARN COc1ccc(CCNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)cc1OC ZINC000020489530 523969165 /nfs/dbraw/zinc/96/91/65/523969165.db2.gz ODDFDSYXMOEICT-UHFFFAOYSA-N 0 0 494.635 6.403 50 10 biogenic JKCARN COc1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccc(C)cc4)cc3)SC2=S)cc1 ZINC000002984414 524018592 /nfs/dbraw/zinc/01/85/92/524018592.db2.gz YYFSKHJJVTYYCE-IWIPYMOSSA-N 0 0 461.608 5.984 50 10 JKCARN COc1ccc(CNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)cc1 ZINC000020489534 524065968 /nfs/dbraw/zinc/06/59/68/524065968.db2.gz FUVMQVXVFXLCMS-UHFFFAOYSA-N 0 0 450.582 6.352 50 10 JKCARN Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C=C2c2ccccc2)c1 ZINC000008872163 524120188 /nfs/dbraw/zinc/12/01/88/524120188.db2.gz SORNLOHJNWNQCK-RCCKNPSSSA-N 0 0 486.398 8.342 50 10 JKCARN Cc1ccc(C)c(OCCOc2ccc(/C=C3/C(=N)N4N=C(CC(C)C)SC4=NC3=O)cc2)c1 ZINC000012285460 524179842 /nfs/dbraw/zinc/17/98/42/524179842.db2.gz ZZSATPJYVSNROI-QGNOBFDASA-N 0 0 476.602 5.427 50 10 JKCARN Cc1ccc(C)n1-c1ccc(C(=O)C[C@]2(O)c3ccccc3N(Cc3ccc(C)cc3)C2=O)cc1 ZINC000004124730 524217646 /nfs/dbraw/zinc/21/76/46/524217646.db2.gz CAGJQPNQUDIGST-PMERELPUSA-N 0 0 464.565 5.410 50 10 JKCARN Cc1ccc(C)n1-c1ccsc1-c1cc2ncc3c(n2n1)CCN(c1ccc([N+](=O)[O-])cc1)C3 ZINC000008857431 524220294 /nfs/dbraw/zinc/22/02/94/524220294.db2.gz ZRPBUAIGVWYZJJ-UHFFFAOYSA-N 0 0 470.558 5.336 50 10 JKCARN Cc1ccc(C2=NN3C(=NC(=O)/C(=C/c4cccc(OCc5ccc(F)cc5)c4)C3=N)S2)cc1 ZINC000033348826 524234835 /nfs/dbraw/zinc/23/48/35/524234835.db2.gz YTJRERPATZUVPM-VGPRQDCSSA-N 0 0 470.529 5.381 50 10 JKCARN COc1ccc(Cl)cc1NC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000022419027 524235919 /nfs/dbraw/zinc/23/59/19/524235919.db2.gz OYQAFKGZPPJJFY-XMMPIXPASA-N 0 0 464.997 5.340 50 10 JKCARN COc1cccc2cc(-c3nn(-c4ccccc4)cc3/C=C3\SC(=S)N(CC(C)C)C3=O)oc21 ZINC000016736720 524255729 /nfs/dbraw/zinc/25/57/29/524255729.db2.gz NTWKICOVUPZKOR-XKZIYDEJSA-N 0 0 489.622 6.151 50 10 JKCARN COc1ccccc1/C=C1\N=C(c2ccc(OC)c(OC)c2)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000027521813 524321431 /nfs/dbraw/zinc/32/14/31/524321431.db2.gz DJLFPCGPQWDGCE-NDENLUEZSA-N 0 0 483.351 5.854 50 10 JKCARN COc1ccccc1/C=C1\SC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=NC1=O ZINC000013942371 524324897 /nfs/dbraw/zinc/32/48/97/524324897.db2.gz HKVUGXFSRMBJHL-QQTULTPQSA-N 0 0 469.610 5.073 50 10 JKCARN COc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)C=C2c2ccccc2)cc1 ZINC000006973743 524383032 /nfs/dbraw/zinc/38/30/32/524383032.db2.gz KNKIWSBVLOYGQD-FXBPSFAMSA-N 0 0 498.376 7.189 50 10 JKCARN COc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)SC2=S)cc1 ZINC000004508338 524384013 /nfs/dbraw/zinc/38/40/13/524384013.db2.gz DODXYYNSVPTCJW-XDHOZWIPSA-N 0 0 472.385 6.124 50 10 JKCARN COc1ccc(N2CCN(C(=O)Cn3cccc3-c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1 ZINC000021656891 524415792 /nfs/dbraw/zinc/41/57/92/524415792.db2.gz QTRSHGDQZPDLLD-UHFFFAOYSA-N 0 0 493.032 5.289 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3c(C)c(-c4cc(C)ccc4C)nc4ccccc43)CC2)cc1 ZINC000020357319 524417945 /nfs/dbraw/zinc/41/79/45/524417945.db2.gz HAQIXMLJBLNSFJ-UHFFFAOYSA-N 0 0 465.597 5.798 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3cc(-c4ccc(NC(C)=O)cc4)nc4ccc(C)cc43)CC2)cc1 ZINC000033106377 524418565 /nfs/dbraw/zinc/41/85/65/524418565.db2.gz WTPRPWJYHFOKRL-UHFFFAOYSA-N 0 0 494.595 5.140 50 10 JKCARN COc1ccc(N2CCN(C(=O)c3cc(-c4ccccc4C)nc4c(Cl)cccc34)CC2)cc1 ZINC000020419084 524419234 /nfs/dbraw/zinc/41/92/34/524419234.db2.gz GSUCGQMGXWCCDY-UHFFFAOYSA-N 0 0 471.988 5.835 50 10 JKCARN Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(Cc4ccccc4Cl)C3=O)c3ccccc32)cc1 ZINC000016805230 524427262 /nfs/dbraw/zinc/42/72/62/524427262.db2.gz FEZWPNRLLWHLAY-FCQUAONHSA-N 0 0 491.037 5.967 50 10 JKCARN COc1ccc(N2CCN(c3cc(-c4nc(-c5ccc(C)cc5)no4)c4ccccc4n3)CC2)cc1 ZINC000033140355 524434843 /nfs/dbraw/zinc/43/48/43/524434843.db2.gz BAVAQKDBVFBVKV-UHFFFAOYSA-N 0 0 477.568 5.595 50 10 JKCARN COc1ccc(N2CCn3c4ccccc4nc3C2)cc1NC(=O)COc1ccc(Cl)c(C)c1 ZINC000019855499 524440728 /nfs/dbraw/zinc/44/07/28/524440728.db2.gz FOGIHOVWQFFURH-UHFFFAOYSA-N 0 0 476.964 5.044 50 10 JKCARN Cc1ccc(CN2c3ccccc3/C(=C3/SC(=S)N(CCc4ccccc4)C3=O)C2=O)cc1 ZINC000016805409 524484578 /nfs/dbraw/zinc/48/45/78/524484578.db2.gz RPCRMNAPGCPIHO-VHXPQNKSSA-N 0 0 470.619 5.356 50 10 JKCARN Cc1ccc(CN2c3ccccc3/C(=C3/SC(=S)N([C@H](C)c4ccccc4)C3=O)C2=O)cc1 ZINC000016805328 524484681 /nfs/dbraw/zinc/48/46/81/524484681.db2.gz QJSGCHBLUQUWOI-ANEHGGCBSA-N 0 0 470.619 5.874 50 10 JKCARN COc1ccccc1N1C(=O)/C(=C/c2cc(C)ccc2OCc2ccccc2F)SC1=S ZINC000012464897 524533330 /nfs/dbraw/zinc/53/33/30/524533330.db2.gz STXDWXGNJOOIMK-UCQKPKSFSA-N 0 0 465.571 6.128 50 10 JKCARN COc1ccccc1OCCCOc1cccc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)c1 ZINC000016193174 524671591 /nfs/dbraw/zinc/67/15/91/524671591.db2.gz WUORRWCWSUEENX-BWAHOGKJSA-N 0 0 491.634 6.257 50 10 JKCARN COc1ccccc1OCCCOc1ccc(/C=C2\SC(=S)N(c3ccccc3F)C2=O)cc1 ZINC000016192799 524671739 /nfs/dbraw/zinc/67/17/39/524671739.db2.gz URBLKASQUSDDEM-ULJHMMPZSA-N 0 0 495.597 6.088 50 10 JKCARN COc1ccc(Nc2c(-c3ccc(-c4cccc(C(F)(F)F)c4)o3)nc3ccc(Cl)cn32)cc1 ZINC000012370931 524712910 /nfs/dbraw/zinc/71/29/10/524712910.db2.gz GEKFOZHCBJJLQV-UHFFFAOYSA-N 0 0 483.877 7.686 50 10 JKCARN Cc1cccc(OCC2=NN3C(=NC(=O)/C(=C/c4cccn4-c4ccc(Cl)cc4)C3=N)S2)c1 ZINC000020210964 524724361 /nfs/dbraw/zinc/72/43/61/524724361.db2.gz NPMOWOPEYBSNJB-RQFVJUFOSA-N 0 0 475.961 5.137 50 10 JKCARN Cc1ccc(Cl)cc1N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)N=C1c1cccc(Cl)c1 ZINC000027522300 524729624 /nfs/dbraw/zinc/72/96/24/524729624.db2.gz IAYVZFJSBNFTBO-JAIQZWGSSA-N 0 0 452.297 6.045 50 10 JKCARN Cc1cccc(OCCOc2ccc(/C=C3\SC(=S)N(c4ccc(F)cc4)C3=O)cc2)c1 ZINC000016192714 524749820 /nfs/dbraw/zinc/74/98/20/524749820.db2.gz RGSLFYNENAWKRU-KQWNVCNZSA-N 0 0 465.571 5.998 50 10 JKCARN COc1ccc(OC)c(-n2c(C)cc(/C=C3/C(=N)N4N=C(c5ccccc5C)SC4=NC3=O)c2C)c1 ZINC000034377800 524795473 /nfs/dbraw/zinc/79/54/73/524795473.db2.gz SNMIGBVQQMYHFL-WUXVYIAASA-N 0 0 499.596 5.087 50 10 JKCARN COc1ccc(OC)c(/C=C2\SC(=S)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)c1 ZINC000002443478 524799676 /nfs/dbraw/zinc/79/96/76/524799676.db2.gz NFCMXQNOKKXZSJ-PXNMLYILSA-N 0 0 459.898 5.782 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)SC2=S)c(C)c1 ZINC000016284806 524915920 /nfs/dbraw/zinc/91/59/20/524915920.db2.gz UXRVDWCQTKZYNZ-NDENLUEZSA-N 0 0 470.413 6.732 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1[N+](=O)[O-] ZINC000008872209 524915971 /nfs/dbraw/zinc/91/59/71/524915971.db2.gz BMTFDYZTHJYQIF-RCCKNPSSSA-N 0 0 493.475 6.543 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3cccs3)SC2=S)cc1 ZINC000033352190 524918213 /nfs/dbraw/zinc/91/82/13/524918213.db2.gz ZIXODNKTSUKCCE-KGENOOAVSA-N 0 0 459.621 6.315 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C/c3ccccc3OCCOc3ccc(C)cc3C)SC2=S)cc1 ZINC000013898886 524919566 /nfs/dbraw/zinc/91/95/66/524919566.db2.gz VJXKQWYONUHPOE-UQQQWYQISA-N 0 0 475.635 6.475 50 10 JKCARN C[C@H](NC(=O)CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)c1ccc(Cl)cc1Cl ZINC000008752140 524931951 /nfs/dbraw/zinc/93/19/51/524931951.db2.gz YIUJUBPNSRABFP-NNLQFVHNSA-N 0 0 483.417 5.601 50 10 JKCARN COc1ccc(OCCCOc2ccccc2/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)cc1 ZINC000016192877 524949205 /nfs/dbraw/zinc/94/92/05/524949205.db2.gz RINCXISLOLTUFK-ULJHMMPZSA-N 0 0 495.597 6.088 50 10 JKCARN COc1ccc(OCCOc2cccc(/C=C3\SC(=S)N(c4ccc(F)cc4)C3=O)c2)cc1 ZINC000016193051 524963148 /nfs/dbraw/zinc/96/31/48/524963148.db2.gz NHBGTEDPOZWOJT-KQWNVCNZSA-N 0 0 481.570 5.698 50 10 JKCARN Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccc(C(C)(C)C)cc4)S3)CC2)cc1Cl 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50 10 JKCARN O=C1C(=Cc2ccc(-c3ccccc3Cl)o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000000820105 553785914 /nfs/dbraw/zinc/78/59/14/553785914.db2.gz VYOVRRCJRWUYJJ-UHFFFAOYSA-N 0 0 484.964 6.348 50 10 JKCARN O=C1NC(=S)NC(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000000843490 553794284 /nfs/dbraw/zinc/79/42/84/553794284.db2.gz ZTQYUBZLFPVFND-UHFFFAOYSA-N 0 0 483.980 5.379 50 10 JKCARN Cc1ccc(S(=O)(=O)Nc2cc(Sc3nc(C)cc(C)n3)c(O)c3ccccc23)cc1 ZINC000000856437 553800329 /nfs/dbraw/zinc/80/03/29/553800329.db2.gz AGMSNBDMTHUJOV-UHFFFAOYSA-N 0 0 451.573 5.213 50 10 JKCARN COc1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccccc4F)cc3[C@@H]3C=CC[C@@H]32)c1OC ZINC000000869703 553808189 /nfs/dbraw/zinc/80/81/89/553808189.db2.gz VVMZJLWTGKRRJZ-UZEJHQAJSA-N 0 0 480.561 5.470 50 10 JKCARN COc1ccc(OC)c(NC(=O)c2c(NCc3cccc(OC)c3OC)sc3c2CCC3)c1 ZINC000000920832 553853630 /nfs/dbraw/zinc/85/36/30/553853630.db2.gz IVHIJHJJLFWJMC-UHFFFAOYSA-N 0 0 468.575 5.136 50 10 JKCARN CCOC(=O)c1c(NC(=O)C[C@H]2Sc3ccccc3NC2=O)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000000935477 553873313 /nfs/dbraw/zinc/87/33/13/553873313.db2.gz AWIYWJWLKILPGQ-IFXJQAMLSA-N 0 0 486.659 5.517 50 10 JKCARN CC1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccc(Cl)cc4)c(C(F)(F)F)oc32)CC1 ZINC000000937823 553874868 /nfs/dbraw/zinc/87/48/68/553874868.db2.gz LIJISMKOTAANFW-UHFFFAOYSA-N 0 0 467.871 6.195 50 10 JKCARN COC(=O)c1c(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)sc2c1CC[C@@H](C)C2 ZINC000000938460 553875286 /nfs/dbraw/zinc/87/52/86/553875286.db2.gz ORKDUELRXVEHDV-HWPZZCPQSA-N 0 0 498.548 5.120 50 10 JKCARN Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1 ZINC000000952916 553882166 /nfs/dbraw/zinc/88/21/66/553882166.db2.gz DNVCHRCTWQKMGW-UHFFFAOYSA-N 0 0 491.926 5.717 50 10 JKCARN CCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OC)cc3)c2C)C(=O)N(c2ccccc2)C1=S ZINC000000980512 553890697 /nfs/dbraw/zinc/89/06/97/553890697.db2.gz YWTBQQPAZCJUHP-ULJHMMPZSA-N 0 0 473.598 5.056 50 10 JKCARN COc1cccc(C(=O)N[C@H](c2ccc(OC)c(OC)c2)c2cc(Cl)c3cccnc3c2O)c1 ZINC000001169779 553921944 /nfs/dbraw/zinc/92/19/44/553921944.db2.gz NLLMJRZGZQUHSO-HSZRJFAPSA-N 0 0 478.932 5.139 50 10 JKCARN O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1ccc(Cl)cc1Cl ZINC000001180774 553928463 /nfs/dbraw/zinc/92/84/63/553928463.db2.gz PSKRRQAWXUDXKB-CXUHLZMHSA-N 0 0 471.818 5.877 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N1CCCc2ccccc21 ZINC000001180812 553928557 /nfs/dbraw/zinc/92/85/57/553928557.db2.gz SOCQEYUAMRSTGL-HKWRFOASSA-N 0 0 457.020 5.301 50 10 JKCARN CCOc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1 ZINC000001181791 553929102 /nfs/dbraw/zinc/92/91/02/553929102.db2.gz UVECXGDLWRUNCJ-RGEXLXHISA-N 0 0 461.008 5.359 50 10 JKCARN CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3nc4ccccc4s3)C2=O)cc1 ZINC000001218287 553933916 /nfs/dbraw/zinc/93/39/16/553933916.db2.gz RFHQDDJZHGCUHM-AQTBWJFISA-N 0 0 453.614 5.089 50 10 JKCARN Cc1ccccc1N1C(=O)C(=Cc2c[nH]c3ccccc23)C(=O)N(c2ccccc2C)C1=S ZINC000001225749 553936012 /nfs/dbraw/zinc/93/60/12/553936012.db2.gz YIJCAGLGSVDTMZ-UHFFFAOYSA-N 0 0 451.551 5.533 50 10 JKCARN O=c1c2ccc([O-])c(C[NH+]3CCCC3)c2oc(C(F)(F)F)c1-c1ccc(Br)cc1 ZINC000001263583 553938159 /nfs/dbraw/zinc/93/81/59/553938159.db2.gz RLFWNZYLELGBHP-UHFFFAOYSA-N 0 0 468.269 5.543 50 10 JKCARN O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000001265564 553938600 /nfs/dbraw/zinc/93/86/00/553938600.db2.gz GRNTYQGMZQBFAB-UCQKPKSFSA-N 0 0 469.541 5.496 50 10 JKCARN CCOc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nnc2-c2ccccc2Cl)cc1 ZINC000001273703 553939400 /nfs/dbraw/zinc/93/94/00/553939400.db2.gz BOMLTZGTIFORHW-UHFFFAOYSA-N 0 0 481.961 5.373 50 10 JKCARN COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4sccc4-n4c(C)ccc4C)cc3n2)cc1 ZINC000001384267 553965940 /nfs/dbraw/zinc/96/59/40/553965940.db2.gz XKCJLBHHJBSPTF-UHFFFAOYSA-N 0 0 468.504 6.560 50 10 JKCARN Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1C(F)(F)F)N2 ZINC000001461925 553975736 /nfs/dbraw/zinc/97/57/36/553975736.db2.gz NYAXZRRLPZAONS-KYTVRQNUSA-N 0 0 498.570 6.950 50 10 JKCARN CC(C)C[NH+](Cc1c([O-])ccc2c(=O)c(Oc3ccc(Cl)cc3)c(C(F)(F)F)oc21)CC(C)C ZINC000001791593 553990555 /nfs/dbraw/zinc/99/05/55/553990555.db2.gz NYAJAZXQDDIHJP-UHFFFAOYSA-N 0 0 497.941 7.077 50 10 JKCARN N=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N=C2SC(SCc3ccccc3)=NN21 ZINC000001853025 553996407 /nfs/dbraw/zinc/99/64/07/553996407.db2.gz OWYYZKFEXIFUGT-FZAWDKCWSA-N 0 0 489.538 5.365 50 10 JKCARN CCN(CC)C(=S)SCC(=O)c1cc(C)n(-c2ccc(Cl)c(C(F)(F)F)c2)c1C ZINC000001895997 554001372 /nfs/dbraw/zinc/00/13/72/554001372.db2.gz NRTVEQCMXVIAAL-UHFFFAOYSA-N 0 0 462.990 6.309 50 10 JKCARN Cc1cc(C(=O)CSc2ncnc3sc4c(c32)CCC4)c(C)n1-c1ccc(Cl)cc1 ZINC000001896024 554001439 /nfs/dbraw/zinc/00/14/39/554001439.db2.gz QSGWNZVGVQFHLB-UHFFFAOYSA-N 0 0 454.020 6.216 50 10 JKCARN COc1ccc(C2=C(C=C3SC(=S)NC3=O)[C@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000001896577 554001639 /nfs/dbraw/zinc/00/16/39/554001639.db2.gz YLGGDAUKVCWTPA-UAPYWLNTSA-N 0 0 457.576 5.663 50 10 JKCARN CCC[NH+](CCC)Cc1c([O-])ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc21 ZINC000001913313 554003213 /nfs/dbraw/zinc/00/32/13/554003213.db2.gz AZHNGGRNYRKZTN-UHFFFAOYSA-N 0 0 479.495 5.824 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)c1ccc(F)cc1 ZINC000002029821 554009452 /nfs/dbraw/zinc/00/94/52/554009452.db2.gz XITLRNUPSAIDPF-KGENOOAVSA-N 0 0 465.527 5.459 50 10 JKCARN COc1ccc(Br)cc1/C=C1/SC(=S)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000002050665 554011168 /nfs/dbraw/zinc/01/11/68/554011168.db2.gz ZROJOPKMQVWPQY-OVCLIPMQSA-N 0 0 474.323 5.882 50 10 JKCARN CCOC(=O)c1ccc(/C=C2/C=C(c3ccccc3)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000002059108 554015959 /nfs/dbraw/zinc/01/59/59/554015959.db2.gz AERPGVMJISCSPF-HKWRFOASSA-N 0 0 464.348 6.641 50 10 JKCARN Cc1ccc(Cl)cc1-c1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)o1 ZINC000002067676 554020767 /nfs/dbraw/zinc/02/07/67/554020767.db2.gz FTZJOGSTMXHHRQ-UHFFFAOYSA-N 0 0 498.991 6.657 50 10 JKCARN COc1ccccc1[C@@H](CCN(Cc1ccc(N(C)C)cc1)C(C)=O)c1ccc(OC(C)C)cc1 ZINC000002087756 554032861 /nfs/dbraw/zinc/03/28/61/554032861.db2.gz CDNZCIOMBUXMMX-NDEPHWFRSA-N 0 0 474.645 6.119 50 10 biogenic JKCARN CCN1C(=O)/C(=C/c2ccc(OC)c(COc3ccc(Cl)cc3Br)c2)SC1=S ZINC000002112575 554051268 /nfs/dbraw/zinc/05/12/68/554051268.db2.gz BROUCUGNSKEPNS-NVMNQCDNSA-N 0 0 498.851 5.911 50 10 JKCARN O=c1cc(-c2ccccc2)c2ccc3c(c2o1)CN(c1ccc(OCc2ccccc2)cc1)CO3 ZINC000002113063 554051629 /nfs/dbraw/zinc/05/16/29/554051629.db2.gz QDNLEBMQACEQST-UHFFFAOYSA-N 0 0 461.517 6.396 50 10 biogenic JKCARN COc1ccc(N2C(=O)/C(=C/C(=C/c3ccccc3)c3ccc(Cl)cc3)SC2=S)cc1 ZINC000002119988 554055044 /nfs/dbraw/zinc/05/50/44/554055044.db2.gz WGKPYLDGODPAKQ-RFGSENAHSA-N 0 0 464.011 6.838 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)SC(=S)N1c1cccc(F)c1 ZINC000002121452 554056337 /nfs/dbraw/zinc/05/63/37/554056337.db2.gz NPJMBLSQHHNYFQ-ZDLGFXPLSA-N 0 0 450.343 6.798 50 10 JKCARN COc1cccc2cc(-c3cc(=O)oc4c3ccc([O-])c4C[NH+](CC(C)C)CC(C)C)c(=O)oc21 ZINC000002130421 554060270 /nfs/dbraw/zinc/06/02/70/554060270.db2.gz GCTYOVSTNFRXKE-UHFFFAOYSA-N 0 0 477.557 5.395 50 10 biogenic JKCARN O=C(CC(=CC(=C1SC(N2CCCC2)=NC1=O)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000002146315 554066689 /nfs/dbraw/zinc/06/66/89/554066689.db2.gz DOLSGHRNPZEHEC-JKWYUJKRSA-N 0 0 478.617 6.480 50 10 JKCARN Cc1ccc(C(=O)CC(=CC(=C2SC(=S)NC2=O)c2ccc(C)cc2)c2ccccc2)cc1 ZINC000002146297 554066694 /nfs/dbraw/zinc/06/66/94/554066694.db2.gz AXRZAHONIACUAZ-FUXRSKSBSA-N 0 0 469.631 6.519 50 10 JKCARN CN(C)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000002156765 554072842 /nfs/dbraw/zinc/07/28/42/554072842.db2.gz SCJYQZAFQRIIPF-CSJROMOCSA-N 0 0 498.051 5.038 50 10 JKCARN CCOc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000002160123 554074051 /nfs/dbraw/zinc/07/40/51/554074051.db2.gz ZDLYMSMXLGILBX-UHFFFAOYSA-N 0 0 462.771 6.398 50 10 JKCARN Nc1ccccc1-n1c(-c2ccccc2)c2c(c1-c1ccc(Cl)cc1)C(=O)c1ccccc1C2=O ZINC000002176648 554077592 /nfs/dbraw/zinc/07/75/92/554077592.db2.gz LVPITOWQAQYQPP-UHFFFAOYSA-N 0 0 474.947 6.822 50 10 JKCARN Cc1cc(/C=C2\C(=O)N(C)C(=S)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000002185346 554082665 /nfs/dbraw/zinc/08/26/65/554082665.db2.gz WSSQMFYZOXEFBT-KOEQRZSOSA-N 0 0 485.653 5.874 50 10 JKCARN COc1ccc2c(c1)CCCN2Cn1nc(COc2ccc(C3CCCCC3)cc2)n(C)c1=S ZINC000002189775 554085287 /nfs/dbraw/zinc/08/52/87/554085287.db2.gz CWHQXJNZPVTLLS-UHFFFAOYSA-N 0 0 478.662 5.997 50 10 JKCARN CC[C@@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2c(C)cc(C)cc2C)SC1=S ZINC000002195663 554089210 /nfs/dbraw/zinc/08/92/10/554089210.db2.gz IEUPTAVCTLOQNB-HBEGMLAUSA-N 0 0 461.656 6.464 50 10 JKCARN CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2C)SC1=S ZINC000002197232 554089559 /nfs/dbraw/zinc/08/95/59/554089559.db2.gz OPYJEOIKYGVINV-HAHDFKILSA-N 0 0 477.655 6.246 50 10 JKCARN CCCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000002225767 554103360 /nfs/dbraw/zinc/10/33/60/554103360.db2.gz LTDGRJYSCILIQL-VHSZZVNMSA-N 0 0 498.535 6.207 50 10 JKCARN CCN(CC)c1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1 ZINC000002229184 554104610 /nfs/dbraw/zinc/10/46/10/554104610.db2.gz HROCDVMVAKVXKD-UHFFFAOYSA-N 0 0 455.583 5.281 50 10 JKCARN COc1ccc(N2CCN(CC(=O)c3c(C)n(Cc4ccccc4)c4ccc(OC)cc43)C[C@@H]2C)cc1 ZINC000002249763 554114038 /nfs/dbraw/zinc/11/40/38/554114038.db2.gz QAXJCJQTWUDTPV-QFIPXVFZSA-N 0 0 497.639 5.409 50 10 JKCARN CCCCOc1ccc(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000002252257 554116084 /nfs/dbraw/zinc/11/60/84/554116084.db2.gz WDVDJZLEMOKKJK-PGMHBOJBSA-N 0 0 479.627 5.069 50 10 JKCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(NCC(C)C)nc12 ZINC000002254412 554117737 /nfs/dbraw/zinc/11/77/37/554117737.db2.gz WZUBMXFXNDSMQD-VJOZSWGJSA-N 0 0 478.643 5.033 50 10 JKCARN 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JKCARN O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(F)cc1)N2 ZINC000008454111 554599374 /nfs/dbraw/zinc/59/93/74/554599374.db2.gz UIFQIGFSWLCTRZ-YZUZCNPQSA-N 0 0 488.506 6.472 50 10 JKCARN O=S(=O)(Nc1cccc2ccccc21)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2 ZINC000008454100 554599392 /nfs/dbraw/zinc/59/93/92/554599392.db2.gz BPQFIBYRBPNGAJ-VYKTZEHYSA-N 0 0 452.579 6.467 50 10 JKCARN COc1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000008454115 554599569 /nfs/dbraw/zinc/59/95/69/554599569.db2.gz BUDOMHCPDYLHMO-QHWMMSMNSA-N 0 0 460.599 5.939 50 10 JKCARN Cc1cccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2cccc(Cl)c2)N3)c1 ZINC000008454119 554599584 /nfs/dbraw/zinc/59/95/84/554599584.db2.gz JARGZFMNINLYIN-SGIRGMQISA-N 0 0 450.991 6.276 50 10 JKCARN CCOc1cc(/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)c(Br)cc1O ZINC000008456867 554600467 /nfs/dbraw/zinc/60/04/67/554600467.db2.gz ZRXRSQUELKJYGQ-VIZOYTHASA-N 0 0 469.257 5.378 50 10 JKCARN COc1cc(/C=C2/C(=N)N3C=C(C)SC3=NC2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000008496000 554600674 /nfs/dbraw/zinc/60/06/74/554600674.db2.gz YMXBQXBKTDKBTC-WTPQPOPRSA-N 0 0 491.613 5.617 50 10 JKCARN COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N=C4SC=C(c5ccc(F)cc5)N4C3=N)o2)cc1 ZINC000008495864 554600684 /nfs/dbraw/zinc/60/06/84/554600684.db2.gz PUNGKWXOXCCWEI-ILUGDOHVSA-N 0 0 473.485 5.177 50 10 JKCARN Cc1cc(OCCOc2ccc(/C=C3/C(=N)N4N=C(CC(C)C)SC4=NC3=O)cc2)ccc1Cl ZINC000008495015 554600685 /nfs/dbraw/zinc/60/06/85/554600685.db2.gz WWDNHSAIJDEYBB-ICALIKLASA-N 0 0 497.020 5.771 50 10 JKCARN O=C1NC(=S)NC(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000008742688 554645379 /nfs/dbraw/zinc/64/53/79/554645379.db2.gz AUKHLGHUBGRGON-UHFFFAOYSA-N 0 0 494.532 5.474 50 10 JKCARN CC(=O)c1ccc(NC(=O)CCCN2C(=O)C(=CC(C)=Cc3ccccc3)SC2=S)cc1 ZINC000008763477 554663720 /nfs/dbraw/zinc/66/37/20/554663720.db2.gz KNMRFESRXQTVPJ-IDWPBITRSA-N 0 0 464.612 5.456 50 10 JKCARN CCCCc1nnc(NC(=O)CCCN2C(=O)/C(=C\c3ccc(CC)cc3)SC2=S)s1 ZINC000008764024 554664413 /nfs/dbraw/zinc/66/44/13/554664413.db2.gz CFGTXPXXSIYDLB-SAPNQHFASA-N 0 0 474.677 5.063 50 10 JKCARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1nc(-c2ccccc2)cs1 ZINC000008766292 554666692 /nfs/dbraw/zinc/66/66/92/554666692.db2.gz GQEGMVXBRZDHQL-PDGQHHTCSA-N 0 0 486.043 5.694 50 10 JKCARN O=C1/C(=C\c2nc3ccccc3c(=O)n2CCc2ccccc2)c2ccccc2N1Cc1ccccc1 ZINC000008768102 554668679 /nfs/dbraw/zinc/66/86/79/554668679.db2.gz XOOBLRFMVBWCPB-MEFGMAGPSA-N 0 0 483.571 5.727 50 10 JKCARN Cc1ccc2nc(N3C[C@@H](C)C[C@H](C)C3)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(=O)n2c1 ZINC000008768129 554668726 /nfs/dbraw/zinc/66/87/26/554668726.db2.gz CPYSTYJMMMCSAZ-KQWOTGNYSA-N 0 0 496.702 5.019 50 10 JKCARN C[C@H]1CCC[N@H+](Cc2c([O-])ccc3c(-c4cc5cc(Br)ccc5oc4=O)cc(=O)oc32)C1 ZINC000008788796 554680676 /nfs/dbraw/zinc/68/06/76/554680676.db2.gz DPBHGVWXZWDYKQ-AWEZNQCLSA-N 0 0 496.357 5.266 50 10 biogenic JKCARN C[C@H]1CCC[N@H+](Cc2c([O-])ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)C1 ZINC000008788926 554680935 /nfs/dbraw/zinc/68/09/35/554680935.db2.gz YLIOVEBMEADVCA-AWEZNQCLSA-N 0 0 451.906 5.157 50 10 biogenic JKCARN CC1CC[NH+](Cc2c([O-])ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)CC1 ZINC000008789098 554681172 /nfs/dbraw/zinc/68/11/72/554681172.db2.gz KVVZABZALBQVQD-UHFFFAOYSA-N 0 0 451.906 5.157 50 10 biogenic JKCARN CCOC(=O)c1sc(N2N=C(C)/C(=C\c3ccc(OCc4cccc(F)c4)cc3)C2=O)nc1C ZINC000008815828 554697420 /nfs/dbraw/zinc/69/74/20/554697420.db2.gz OVXYKJMUESRNFE-FYJGNVAPSA-N 0 0 479.533 5.152 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C/c3cn(CCOc4ccc(OC)cc4)c4ccccc34)C2=N)S1 ZINC000008817215 554699749 /nfs/dbraw/zinc/69/97/49/554699749.db2.gz WGSFULMQLOFSAC-ZJRBDENDSA-N 0 0 487.585 5.148 50 10 JKCARN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(C[NH+](CC(C)C)CC(C)C)c1[O-] ZINC000008817604 554700656 /nfs/dbraw/zinc/70/06/56/554700656.db2.gz JPIKJLGSKQFAJW-UHFFFAOYSA-N 0 0 461.606 5.729 50 10 biogenic JKCARN Cc1cccc(Cc2cnc(NC(=O)CCCN3C(=O)/C(=C\c4ccco4)SC3=S)s2)c1 ZINC000008820315 554707110 /nfs/dbraw/zinc/70/71/10/554707110.db2.gz XNTFYDGZLAKIEF-CPNJWEJPSA-N 0 0 483.640 5.255 50 10 JKCARN O=S(=O)(Nc1ccc(NS(=O)(=O)c2cccc3ccccc32)cc1)c1cccc2ccccc21 ZINC000008835893 554735490 /nfs/dbraw/zinc/73/54/90/554735490.db2.gz SPPDPJNNCRRRGV-UHFFFAOYSA-N 0 0 488.590 5.595 50 10 JKCARN O=[N+]([O-])c1ccccc1N1CCN(C(=S)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1 ZINC000008843381 554740718 /nfs/dbraw/zinc/74/07/18/554740718.db2.gz SDPIXWJLJVDZOL-UHFFFAOYSA-N 0 0 462.358 5.659 50 10 JKCARN Cc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)cc1[N+](=O)[O-] ZINC000008859955 554756379 /nfs/dbraw/zinc/75/63/79/554756379.db2.gz HQPFVGJRZQQOHH-UHFFFAOYSA-N 0 0 473.557 5.171 50 10 JKCARN COc1ccc(S(=O)(=O)Nc2cc(Sc3nc4ccccc4s3)c(O)cc2C)cc1 ZINC000008870379 554765075 /nfs/dbraw/zinc/76/50/75/554765075.db2.gz YHDLIVFKAHELQI-UHFFFAOYSA-N 0 0 458.586 5.271 50 10 JKCARN COc1cccc(/C=C2\SC(=S)N(CC(=O)N3c4ccccc4Sc4ccccc43)C2=O)c1 ZINC000008871614 554767374 /nfs/dbraw/zinc/76/73/74/554767374.db2.gz SSZLZMAPXWXPTD-HMAPJEAMSA-N 0 0 490.631 5.726 50 10 JKCARN O=C(CCCN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)Nc1ccc(F)cc1 ZINC000008871689 554767639 /nfs/dbraw/zinc/76/76/39/554767639.db2.gz PSOMWFCVIRTOGE-ATVHPVEESA-N 0 0 479.396 5.208 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC(=S)N1c1cccc(F)c1 ZINC000008872115 554768361 /nfs/dbraw/zinc/76/83/61/554768361.db2.gz ORMSSTSKCLHSPL-ZDLGFXPLSA-N 0 0 450.343 6.798 50 10 JKCARN Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1C ZINC000008872203 554768371 /nfs/dbraw/zinc/76/83/71/554768371.db2.gz ONFDRQIXQYAGFD-HAVVHWLPSA-N 0 0 462.505 6.943 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C=C(c2ccccc2)N1c1ccccc1O ZINC000008872149 554768381 /nfs/dbraw/zinc/76/83/81/554768381.db2.gz PGFLIVVMXDCDAF-XMHGGMMESA-N 0 0 474.343 7.430 50 10 JKCARN O=C1/C(=C/c2ccc(Br)cc2)C=C(c2ccccc2)N1c1ccccc1Br ZINC000008872234 554768601 /nfs/dbraw/zinc/76/86/01/554768601.db2.gz CUNPUIRLFVGGJF-NBVRZTHBSA-N 0 0 481.187 6.683 50 10 JKCARN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2Cl)c1C ZINC000008872524 554769007 /nfs/dbraw/zinc/76/90/07/554769007.db2.gz JWQDTPPDWZQQML-MOSHPQCFSA-N 0 0 450.922 5.213 50 10 JKCARN CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCOC)C2=O)cc1 ZINC000008913979 554807142 /nfs/dbraw/zinc/80/71/42/554807142.db2.gz RDTOISJSIZBSHU-QJOMJCCJSA-N 0 0 493.654 5.566 50 10 JKCARN CCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000008915965 554810042 /nfs/dbraw/zinc/81/00/42/554810042.db2.gz SIGHFWGPZJEVMO-AQTBWJFISA-N 0 0 494.432 5.137 50 10 JKCARN O=C(Nc1ccc2ccccc2c1)c1ccc2c(c1)C(=O)N(c1ccc(/N=N/c3ccccc3)cc1)C2=O ZINC000008916209 554810499 /nfs/dbraw/zinc/81/04/99/554810499.db2.gz YMVBINWVSBZXPJ-JEIPZWNWSA-N 0 0 496.526 7.308 50 10 JKCARN Cc1ccc2c(c1)N1[C@H](C=C2)C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccco2)[C@@H]1C(=O)c1ccccc1 ZINC000008918092 554813989 /nfs/dbraw/zinc/81/39/89/554813989.db2.gz UFSZZGRXTSJSBX-OZNIXHKMSA-N 0 0 485.539 5.904 50 10 biogenic JKCARN Cc1ccc2c(c1)N1[C@@H](C(=O)c3ccccc3)[C@H](c3ccco3)C3(C(=O)c4ccccc4C3=O)[C@@H]1C=C2 ZINC000008918091 554814044 /nfs/dbraw/zinc/81/40/44/554814044.db2.gz UFSZZGRXTSJSBX-HZFUHODCSA-N 0 0 485.539 5.904 50 10 biogenic JKCARN COc1ccc([C@H]2[C@H](C(C)=O)N3c4cc(C)ccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1 ZINC000008918485 554815074 /nfs/dbraw/zinc/81/50/74/554815074.db2.gz FDBPAFBKDCUWBH-QKDODKLFSA-N 0 0 463.533 5.026 50 10 biogenic JKCARN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(OC)c2O)N3)C1 ZINC000008919537 554816167 /nfs/dbraw/zinc/81/61/67/554816167.db2.gz UMEJCPPRYYOLTQ-WYRIXSBYSA-N 0 0 479.440 6.195 50 10 JKCARN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cc4ccccc4Cl)ccc2O)N3)C1 ZINC000008920871 554817690 /nfs/dbraw/zinc/81/76/90/554817690.db2.gz CQFPCSCNSZUBJN-IQGLISFBSA-N 0 0 495.088 7.668 50 10 JKCARN CCOc1cc(Cl)c(Cl)c([C@@H]2Nc3sc4c(c3C(=O)N2)CC[C@H](C(C)(C)CC)C4)c1O ZINC000008920850 554817692 /nfs/dbraw/zinc/81/76/92/554817692.db2.gz NRJMLNGSGVPUQR-YBTHPKLGSA-N 0 0 483.461 7.129 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccc([C@H](C)CC)cc4)cc3)C2=N)S1 ZINC000008922142 554819156 /nfs/dbraw/zinc/81/91/56/554819156.db2.gz XFFUQGCIMNYDFR-ABLPTNAPSA-N 0 0 476.602 5.687 50 10 JKCARN Cc1ccc(/N=N/c2cc(C)ccc2N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1 ZINC000008935203 554830047 /nfs/dbraw/zinc/83/00/47/554830047.db2.gz KYVVQEZLNXJLIO-QVIHXGFCSA-N 0 0 492.491 7.220 50 10 JKCARN Nc1ccc(-n2c(-c3ccccc3)c3c(c2-c2ccc(Cl)cc2)C(=O)c2ccccc2C3=O)cc1 ZINC000008951255 554833887 /nfs/dbraw/zinc/83/38/87/554833887.db2.gz ZQFZEDNNXITLOW-UHFFFAOYSA-N 0 0 474.947 6.822 50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccccc3Cl)o2)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000008984151 554848129 /nfs/dbraw/zinc/84/81/29/554848129.db2.gz CSLQRYXVWPSKCC-WQRHYEAKSA-N 0 0 465.905 7.025 50 10 JKCARN CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)ccc1OCCCOc1ccc([C@@H](C)CC)cc1 ZINC000008984607 554848348 /nfs/dbraw/zinc/84/83/48/554848348.db2.gz NHCWMTAYITZMJZ-YSRPOPIVSA-N 0 0 499.698 6.668 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccccc3OCCOc3cc(C)ccc3C(C)C)C2=N)S1 ZINC000009041685 554869061 /nfs/dbraw/zinc/86/90/61/554869061.db2.gz QPQYTJVQCBXQFZ-UCXLZHGVSA-N 0 0 476.602 5.605 50 10 JKCARN COc1cc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000009056425 554874755 /nfs/dbraw/zinc/87/47/55/554874755.db2.gz UMCRPGLXQIPRFR-JAIQZWGSSA-N 0 0 467.348 6.871 50 10 JKCARN O=C1/C(=C/c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)SC(=S)N1c1ccc(F)cc1 ZINC000009057153 554876337 /nfs/dbraw/zinc/87/63/37/554876337.db2.gz IURCAPQPZGPEDM-MTJSOVHGSA-N 0 0 490.408 7.117 50 10 JKCARN CC[C@H](C)c1ccc(OCCCOc2ccccc2/C=C2\SC(=S)N(CC)C2=O)cc1 ZINC000009057242 554876503 /nfs/dbraw/zinc/87/65/03/554876503.db2.gz UKIQMWHULYKVCD-ZVTCDHROSA-N 0 0 455.645 6.269 50 10 JKCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCSc4ccc(C)cc4)cc3)C2=N)S1 ZINC000009068165 554885997 /nfs/dbraw/zinc/88/59/97/554885997.db2.gz NHGKAOCFJZFSPX-ANDFITQPSA-N 0 0 450.589 5.195 50 10 JKCARN COc1ccccc1[C@]1(CCN(Cc2ccc(N(C)C)cc2)C(C)=O)CCO[C@H](C(C)C)C1 ZINC000009076618 554888116 /nfs/dbraw/zinc/88/81/16/554888116.db2.gz YHCSBWVYRBEFRR-WUFINQPMSA-N 0 0 452.639 5.273 50 10 JKCARN CC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000009089715 554890500 /nfs/dbraw/zinc/89/05/00/554890500.db2.gz UIOCVXAKKKONAX-DSNGMDLFSA-N 0 0 498.376 5.472 50 10 JKCARN O=C1NC(=S)N(Cc2ccccc2)C(=O)C1=Cc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000009089739 554890694 /nfs/dbraw/zinc/89/06/94/554890694.db2.gz GAXLVTGSEFMAKE-JJIBRWJFSA-N 0 0 467.594 5.307 50 10 JKCARN CC(=O)[C@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3c4ccccc4ccc3N21 ZINC000009090045 554890999 /nfs/dbraw/zinc/89/09/99/554890999.db2.gz YQABZEKEFAZJFG-ULNSLHSMSA-N 0 0 469.540 5.862 50 10 JKCARN N=C1/C(=C/c2ccc(OCc3ccc(F)cc3)c(Cl)c2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000009113186 554900421 /nfs/dbraw/zinc/90/04/21/554900421.db2.gz CESAAFUWYQOMLZ-FTDHXZADSA-N 0 0 482.846 5.240 50 10 JKCARN 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JKCARN Cc1cc(C(=O)Cn2nc(-c3ccccc3)cc(C(F)(F)F)c2=O)c(C)n1-c1ccccc1F ZINC000012557312 556045023 /nfs/dbraw/zinc/04/50/23/556045023.db2.gz XKUWBUFMMAAUMV-UHFFFAOYSA-N 0 0 469.438 5.359 50 10 JKCARN CC(=O)Nc1ccc(-n2c(CCC(=O)N3C[C@H](C)C[C@@H](C)C3)ccc2-c2ccc(F)cc2)cc1 ZINC000023436044 556057996 /nfs/dbraw/zinc/05/79/96/556057996.db2.gz KANAXTDUDVKHPC-WOJBJXKFSA-N 0 0 461.581 5.679 50 10 JKCARN COc1ccc(N2CCN(c3cc(C(=O)NC/C=C(\C)CCC=C(C)C)c4ccccc4n3)CC2)cc1 ZINC000023438357 556059180 /nfs/dbraw/zinc/05/91/80/556059180.db2.gz KSPXMFIMLRPFMP-LFVJCYFKSA-N 0 0 498.671 5.993 50 10 JKCARN CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2cc(C)n(-c3ccc(Br)cc3)c2C)c1C ZINC000012565576 556062924 /nfs/dbraw/zinc/06/29/24/556062924.db2.gz YPUICTHAONPCIE-UHFFFAOYSA-N 0 0 471.351 5.044 50 10 JKCARN Nc1ccc(CCNC(=O)c2ccc(-c3cc(-c4ccc(Cl)cc4Cl)[nH]n3)cc2)cc1 ZINC000023450927 556065671 /nfs/dbraw/zinc/06/56/71/556065671.db2.gz NBTRBJXQZWENMZ-UHFFFAOYSA-N 0 0 451.357 5.605 50 10 JKCARN CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Br)c2ccccc12 ZINC000015930274 556070132 /nfs/dbraw/zinc/07/01/32/556070132.db2.gz GYZCOPAMLYBKEX-PDGQHHTCSA-N 0 0 485.179 6.083 50 10 JKCARN COc1ccc(-n2c(CCC(=O)NCCOc3ccccc3)ccc2-c2ccc(Cl)cc2)cc1 ZINC000023459406 556070925 /nfs/dbraw/zinc/07/09/25/556070925.db2.gz PWJUEPROSLBOIU-UHFFFAOYSA-N 0 0 474.988 5.934 50 10 JKCARN CCOC(=O)c1ccc(-c2ccc(/C=C3/C=C(c4ccccc4)N(c4cccc(C)c4)C3=O)o2)cc1 ZINC000015932679 556071419 /nfs/dbraw/zinc/07/14/19/556071419.db2.gz ZRWBMMHNHCKNQD-PLRJNAJWSA-N 0 0 475.544 6.903 50 10 JKCARN CCOC(=O)c1ccc(-c2ccc(/C=C3/C=C(c4ccccc4)N(c4ccc(C)cc4)C3=O)o2)cc1 ZINC000015932689 556071436 /nfs/dbraw/zinc/07/14/36/556071436.db2.gz AJOHRWYQIRZLQM-PLRJNAJWSA-N 0 0 475.544 6.903 50 10 JKCARN COc1ccc(-n2c(CCC(=O)NCc3ccccc3F)ccc2-c2ccc(Cl)cc2)cc1 ZINC000023461082 556072076 /nfs/dbraw/zinc/07/20/76/556072076.db2.gz GQAIBGZUIMRONV-UHFFFAOYSA-N 0 0 462.952 6.194 50 10 JKCARN CCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S ZINC000012572418 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CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N21 ZINC000016007498 556107904 /nfs/dbraw/zinc/10/79/04/556107904.db2.gz SOUDAMGPZWSNBN-VXNXHJTFSA-N 0 0 485.967 5.982 50 10 JKCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCCCOc1ccccc1 ZINC000016185204 556128078 /nfs/dbraw/zinc/12/80/78/556128078.db2.gz KFEUEEHWHUGLAK-XQNSMLJCSA-N 0 0 481.379 6.647 50 10 JKCARN O=C(OCc1noc(-c2ccc(Cl)cc2)n1)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000024835066 556158606 /nfs/dbraw/zinc/15/86/06/556158606.db2.gz OIKMVNBWBWFVCR-UHFFFAOYSA-N 0 0 479.275 5.176 50 10 JKCARN CC[C@H](C)N1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccc(C)cn3c2=O)SC1=S ZINC000016805722 556161645 /nfs/dbraw/zinc/16/16/45/556161645.db2.gz KEMYLOSSTATXRX-BRYHAGSVSA-N 0 0 467.641 5.154 50 10 JKCARN COc1ccc(-n2c(CCC(=O)NCc3cccc(Cl)c3)ccc2-c2ccc(Cl)cc2)cc1 ZINC000025142747 556181881 /nfs/dbraw/zinc/18/18/81/556181881.db2.gz UBTNBFVJXIUBEP-UHFFFAOYSA-N 0 0 479.407 6.709 50 10 JKCARN CC(=O)Nc1ccc(-n2c(CCC(=O)NCc3ccc(F)cc3)ccc2-c2ccc(F)cc2)cc1 ZINC000025143294 556182515 /nfs/dbraw/zinc/18/25/15/556182515.db2.gz QLFXJIOZEKSGRL-UHFFFAOYSA-N 0 0 473.523 5.630 50 10 JKCARN COc1ccc(-n2c(CCC(=O)NCc3cc(F)ccc3F)ccc2-c2ccc(Cl)cc2)cc1 ZINC000025144834 556183452 /nfs/dbraw/zinc/18/34/52/556183452.db2.gz XMCSAOUZPSJWEG-UHFFFAOYSA-N 0 0 480.942 6.334 50 10 JKCARN COc1ccc(N2CCN(c3cc(C(=O)NCc4cccc(Cl)c4)c4ccccc4n3)CC2)cc1 ZINC000025145951 556184492 /nfs/dbraw/zinc/18/44/92/556184492.db2.gz MQUHXWQQQBZHSL-UHFFFAOYSA-N 0 0 487.003 5.153 50 10 JKCARN CC(=O)Nc1ccc(-n2c(CCC(=O)NCc3cccc(Cl)c3)ccc2-c2ccc(F)cc2)cc1 ZINC000025146514 556185104 /nfs/dbraw/zinc/18/51/04/556185104.db2.gz OXDBLKFOTYONOO-UHFFFAOYSA-N 0 0 489.978 6.144 50 10 JKCARN COc1ccc(N2CCN(c3cc(C(=O)N[C@@H]4CCCc5ccccc54)c4ccccc4n3)CC2)cc1 ZINC000025150952 556191707 /nfs/dbraw/zinc/19/17/07/556191707.db2.gz NHANUCBPXLONAE-MUUNZHRXSA-N 0 0 492.623 5.377 50 10 JKCARN Cc1c(C(=O)N[C@H](C)c2ccccc2O)sc2[nH]c(CSc3cc(C)ccc3C)nc(=O)c12 ZINC000013006742 556198429 /nfs/dbraw/zinc/19/84/29/556198429.db2.gz ZYBLWWBPFASAIV-MRXNPFEDSA-N 0 0 479.627 5.399 50 10 JKCARN CCc1nc2ccccc2c(C(=O)OCC(=O)c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)c1C ZINC000013017537 556209573 /nfs/dbraw/zinc/20/95/73/556209573.db2.gz DNLUMZOWEPZZCO-UHFFFAOYSA-N 0 0 484.552 5.339 50 10 JKCARN CCOc1cc(/C=C2\C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1OCc1cccc(C)c1 ZINC000017056727 556214450 /nfs/dbraw/zinc/21/44/50/556214450.db2.gz GVRWJWJMRFILKL-PSKBPPSXSA-N 0 0 495.604 6.277 50 10 JKCARN COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2O)cc1 ZINC000025577623 556223735 /nfs/dbraw/zinc/22/37/35/556223735.db2.gz QTJLUVSQPXYBGQ-NFBKMPQASA-N 0 0 451.320 5.406 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000025581193 556225243 /nfs/dbraw/zinc/22/52/43/556225243.db2.gz IXKRBOYNPCJUSL-GQBVICOWSA-N 0 0 491.638 5.318 50 10 JKCARN 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CCCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000026531958 556255727 /nfs/dbraw/zinc/25/57/27/556255727.db2.gz HUUAASMPVVZRKT-LKYDJBJFSA-N 0 0 498.718 5.267 50 10 JKCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(N3C[C@@H](C)C[C@H](C)C3)nc12 ZINC000026531659 556255735 /nfs/dbraw/zinc/25/57/35/556255735.db2.gz IRMWWONYJGHRQL-UBYSGRDGSA-N 0 0 496.702 5.019 50 10 JKCARN N=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N=C2SC(c3ccccc3Cl)=NN21 ZINC000026641638 556258329 /nfs/dbraw/zinc/25/83/29/556258329.db2.gz MBUXLPNXRXKFRU-IHLSHBBNSA-N 0 0 467.337 5.921 50 10 JKCARN COc1cc(C=C2SC(Nc3ccccc3C)=NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000013063207 556259285 /nfs/dbraw/zinc/25/92/85/556259285.db2.gz MMMLRVFPRRAVOJ-UCQKPKSFSA-N 0 0 475.526 5.573 50 10 JKCARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000026965484 556267242 /nfs/dbraw/zinc/26/72/42/556267242.db2.gz KCMSUTDSGXQWLN-NBOCOGBRSA-N 0 0 461.612 5.228 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000026965635 556267503 /nfs/dbraw/zinc/26/75/03/556267503.db2.gz IXKRBOYNPCJUSL-IQDKPADRSA-N 0 0 491.638 5.318 50 10 JKCARN COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000026965732 556267542 /nfs/dbraw/zinc/26/75/42/556267542.db2.gz XZXJQCIGHABCMS-HAHDFKILSA-N 0 0 475.591 5.624 50 10 JKCARN CCN1C(=O)/C(=C/c2ccc(OC(=O)[C@H]3[C@@H](C=C(Cl)Cl)C3(C)C)c(OC)c2)SC1=S ZINC000026967597 556267858 /nfs/dbraw/zinc/26/78/58/556267858.db2.gz LUUMIZUKMPKEBE-NCOURPRESA-N 0 0 486.442 5.413 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)cc1 ZINC000027016909 556268839 /nfs/dbraw/zinc/26/88/39/556268839.db2.gz JXTXCXHRWUDSGR-YMNHORQBSA-N 0 0 488.613 5.018 50 10 JKCARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCCC3)=NC2=O)cc1 ZINC000027017185 556269118 /nfs/dbraw/zinc/26/91/18/556269118.db2.gz VIJHGIRMTJVJOT-PLRJNAJWSA-N 0 0 486.641 6.174 50 10 JKCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(C)C)C2=O)cc1 ZINC000027018194 556269617 /nfs/dbraw/zinc/26/96/17/556269617.db2.gz IYJCULGDIRCFDB-HMAPJEAMSA-N 0 0 463.628 5.795 50 10 JKCARN COC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(C(C)(C)C)cc3)SC2=S)cc1 ZINC000027019333 556269937 /nfs/dbraw/zinc/26/99/37/556269937.db2.gz AYONMHUTIFDDRD-HKWRFOASSA-N 0 0 482.627 5.001 50 10 JKCARN CC(=O)c1ccc(-c2ccc(C=C3SC(N4CCC(Cc5ccccc5)CC4)=NC3=O)o2)cc1 ZINC000027019559 556270158 /nfs/dbraw/zinc/27/01/58/556270158.db2.gz BOCAIASTSDLNPT-ITYLOYPMSA-N 0 0 470.594 6.074 50 10 JKCARN O=C1N=C(N2CCC(Cc3ccccc3)CC2)S/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000027019604 556270199 /nfs/dbraw/zinc/27/01/99/556270199.db2.gz OBZRLFXMBOIBAU-JJIBRWJFSA-N 0 0 473.554 5.780 50 10 JKCARN CC(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000027020211 556270503 /nfs/dbraw/zinc/27/05/03/556270503.db2.gz SOTLQMWLZRXUIB-PLRJNAJWSA-N 0 0 492.710 5.883 50 10 JKCARN CC(C)(C)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2=O)cc1 ZINC000027025166 556272182 /nfs/dbraw/zinc/27/21/82/556272182.db2.gz KWWPYZFWWDDGPI-HKWRFOASSA-N 0 0 452.645 5.828 50 10 JKCARN COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cc(C(C)C)ccc2C)SC1=S ZINC000027026554 556272853 /nfs/dbraw/zinc/27/28/53/556272853.db2.gz ORCHACDZNJUYGI-JLPGSUDCSA-N 0 0 491.682 6.209 50 10 JKCARN CCCCOc1ccc(C2=N/C(=C\c3ccc(N(C)C)cc3)C(=O)N2c2ccc(CCCC)cc2)cc1 ZINC000027470543 556279334 /nfs/dbraw/zinc/27/93/34/556279334.db2.gz BXROQWIOGNXRFI-WMMMYUQOSA-N 0 0 495.667 7.109 50 10 JKCARN COc1cc(/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000018061350 556281545 /nfs/dbraw/zinc/28/15/45/556281545.db2.gz LSGMKAKMVUYTFW-WSLHGYQHSA-N 0 0 489.618 6.185 50 10 JKCARN COC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1 ZINC000027519425 556282446 /nfs/dbraw/zinc/28/24/46/556282446.db2.gz BIRGZVNOBZFHEI-OQKWZONESA-N 0 0 492.487 6.113 50 10 JKCARN COc1ccc(/C=C2\C=C(c3ccccc3)N(c3ccc(I)cc3)C2=O)cc1 ZINC000027519446 556282657 /nfs/dbraw/zinc/28/26/57/556282657.db2.gz FZFGEXRKFNUHLN-XDJHFCHBSA-N 0 0 479.317 5.771 50 10 JKCARN O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C=C(c2ccccc2)N1c1ccc(Nc2ccccc2)cc1 ZINC000027519440 556282732 /nfs/dbraw/zinc/28/27/32/556282732.db2.gz HIPDNOMNUHWRTH-FCDQGJHFSA-N 0 0 459.505 6.810 50 10 JKCARN COc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(Br)c3)C=C2c2ccccc2)cc1 ZINC000027519458 556282741 /nfs/dbraw/zinc/28/27/41/556282741.db2.gz GVTRCBCBAVBWDY-XMHGGMMESA-N 0 0 462.343 5.938 50 10 JKCARN O=C1/C(=C/c2ccc(Br)cc2)C=C(c2ccccc2)N1c1ccc2ncccc2c1 ZINC000027519473 556282746 /nfs/dbraw/zinc/28/27/46/556282746.db2.gz ASIFBWAYAFWCEO-RCCKNPSSSA-N 0 0 453.339 6.469 50 10 JKCARN CCCCOc1ccc(C2=N/C(=C\c3ccc(Br)cc3)C(=O)N2c2ccccc2)cc1 ZINC000027521059 556283932 /nfs/dbraw/zinc/28/39/32/556283932.db2.gz MJCFNSRMHOXWOJ-MOHJPFBDSA-N 0 0 475.386 6.463 50 10 JKCARN CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2F)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000027521032 556283937 /nfs/dbraw/zinc/28/39/37/556283937.db2.gz BIKBZDRFXPUTDX-JJFYIABZSA-N 0 0 472.347 5.608 50 10 JKCARN Cc1cc(Cl)ccc1NC(=O)/C(=C/c1ccc(N(C)C)cc1)NC(=O)c1ccccc1F ZINC000027520986 556283943 /nfs/dbraw/zinc/28/39/43/556283943.db2.gz QEWAIUFOTWBVME-HAHDFKILSA-N 0 0 451.929 5.263 50 10 JKCARN Brc1ccc([C@@H]2Nc3c(I)cccc3[C@@H]3C=CC[C@H]32)cc1 ZINC000027521422 556284485 /nfs/dbraw/zinc/28/44/85/556284485.db2.gz BHJVZRIOVLCNBH-CPUCHLNUSA-N 0 0 452.133 5.880 50 10 JKCARN COc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccccc3Cl)C2=O)cc1OC ZINC000027521644 556284731 /nfs/dbraw/zinc/28/47/31/556284731.db2.gz AGYCWPHJEUBJHL-UYRXBGFRSA-N 0 0 453.325 5.845 50 10 JKCARN COc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1OC ZINC000027521796 556285142 /nfs/dbraw/zinc/28/51/42/556285142.db2.gz AMWXYVBTQFAUKW-JAIQZWGSSA-N 0 0 483.351 5.854 50 10 JKCARN COc1ccccc1C1=N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1c1cc(Cl)ccc1Cl ZINC000027522245 556286101 /nfs/dbraw/zinc/28/61/01/556286101.db2.gz ZNQNKTXTHDOICZ-XDHOZWIPSA-N 0 0 468.296 5.745 50 10 JKCARN CN(C)c1ccc(/C=C2\N=C(c3ccccc3F)N(c3cc(Cl)ccc3Cl)C2=O)cc1 ZINC000027522797 556287077 /nfs/dbraw/zinc/28/70/77/556287077.db2.gz NYWOFORWYMNTFF-BKUYFWCQSA-N 0 0 454.332 6.033 50 10 JKCARN CCc1cc(C)cc(OCCOc2ccc(Cl)cc2/C=C2\SC(=S)N(CC)C2=O)c1 ZINC000027527898 556289610 /nfs/dbraw/zinc/28/96/10/556289610.db2.gz WARGBALJYSOWQY-STZFKDTASA-N 0 0 462.036 5.890 50 10 JKCARN COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000027531709 556292037 /nfs/dbraw/zinc/29/20/37/556292037.db2.gz DNSMYRMRVIEVKA-XDHOZWIPSA-N 0 0 464.008 5.254 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCSc4ccc(C)cc4)cc3)C2=N)S1 ZINC000027533917 556293561 /nfs/dbraw/zinc/29/35/61/556293561.db2.gz CLLSRTKJPFPIFB-JRCZNVDKSA-N 0 0 464.616 5.585 50 10 JKCARN Cc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1C ZINC000027548047 556295096 /nfs/dbraw/zinc/29/50/96/556295096.db2.gz JXTUXBULPGAZHM-UUYOSTAYSA-N 0 0 481.961 6.201 50 10 JKCARN CCOc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1OCc1ccccc1 ZINC000027549559 556295705 /nfs/dbraw/zinc/29/57/05/556295705.db2.gz UDYODLBMOLZZFD-YJFMCDHMSA-N 0 0 462.575 5.330 50 10 JKCARN Cc1ccc(-c2ccc(/C=C3/C(=N)N4N=C(Cc5ccccc5)SC4=NC3=O)o2)cc1Cl ZINC000027549252 556295718 /nfs/dbraw/zinc/29/57/18/556295718.db2.gz DXNQZHAXLBGUNJ-MBYGRGGXSA-N 0 0 460.946 5.770 50 10 JKCARN Cc1cc(C)cc(OCCOc2ccc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)cc2)c1 ZINC000027549565 556295882 /nfs/dbraw/zinc/29/58/82/556295882.db2.gz ONSPPWADLIHFBP-TUKHXMGSSA-N 0 0 462.575 5.036 50 10 JKCARN CC1=NN2C(=NC(=O)/C(=C\c3cn(CCOc4ccc(Cl)cc4)c4ccccc34)C2=N)S1 ZINC000027549572 556296161 /nfs/dbraw/zinc/29/61/61/556296161.db2.gz ARTXCWIBHOHTIJ-OSZNWEDFSA-N 0 0 463.950 5.013 50 10 JKCARN Cc1ccc(OCCOc2cccc(/C=C3\C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2)c(C)c1 ZINC000027549604 556296176 /nfs/dbraw/zinc/29/61/76/556296176.db2.gz GNCQSTLIPGEVLJ-ZJRBDENDSA-N 0 0 476.602 5.427 50 10 JKCARN Cc1ccccc1NC(=O)c1cc2ccccc2c(C[NH+]2CCN(c3ccccc3)CC2)c1[O-] ZINC000013098096 556296417 /nfs/dbraw/zinc/29/64/17/556296417.db2.gz BNYFSEKLPUDEBO-UHFFFAOYSA-N 0 0 451.570 5.428 50 10 JKCARN Cc1c(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c2ccccc2n1Cc1cccc(C)c1 ZINC000027551566 556296518 /nfs/dbraw/zinc/29/65/18/556296518.db2.gz LRGLKVBRFLNKLS-NAJDAHHYSA-N 0 0 481.503 5.488 50 10 JKCARN CC(C)OC(=O)CCCCCN1C(=O)/C(=C\C=C2/Oc3ccc4ccccc4c3N2C)SC1=S ZINC000018173693 556297955 /nfs/dbraw/zinc/29/79/55/556297955.db2.gz VATMPDATNDILKH-TZKOODLUSA-N 0 0 496.654 5.766 50 10 JKCARN Cc1c(/C=C2/C(=N)N3C=CSC3=NC2=O)c2ccccc2n1CCCOc1ccc(C)cc1C ZINC000027572614 556298875 /nfs/dbraw/zinc/29/88/75/556298875.db2.gz LKEFGILVACUYDA-KOKPDDJTSA-N 0 0 470.598 5.813 50 10 JKCARN CC(N[C@@H](C)C12CC3CC(CC(C3)C1)C2)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000018188551 556300367 /nfs/dbraw/zinc/30/03/67/556300367.db2.gz OUPUVDJGDONLNT-LDAQAHQBSA-N 0 0 488.579 6.030 50 10 JKCARN O=C(c1cccc(Br)c1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccccc1O ZINC000027827285 556308841 /nfs/dbraw/zinc/30/88/41/556308841.db2.gz RRSHAIRQUKVJFK-FQEVSTJZSA-N 0 0 455.739 5.800 50 10 JKCARN Cc1cc(C2=NNC(=Nc3ccc(Cl)cc3Cl)SC2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000013114637 556320159 /nfs/dbraw/zinc/32/01/59/556320159.db2.gz SEYWKRIMXKIYPX-UHFFFAOYSA-N 0 0 497.373 7.339 50 10 JKCARN Cc1cc(C(=O)CSc2n[nH]c(-c3ccccc3Br)n2)c(C)n1-c1ccc(F)cc1 ZINC000013129015 556350307 /nfs/dbraw/zinc/35/03/07/556350307.db2.gz HEHGKJZERLUUGN-UHFFFAOYSA-N 0 0 485.382 5.756 50 10 JKCARN Cc1cc(C(=O)COC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)c(C)n1-c1ccccc1 ZINC000013129322 556351758 /nfs/dbraw/zinc/35/17/58/556351758.db2.gz ZKKLHLPHPICXBN-GOSISDBHSA-N 0 0 475.545 5.278 50 10 JKCARN COc1cccc(-c2nc(C(=O)N(C)Cc3ccc(N4CCCCC4)cc3)cs2)c1OC ZINC000029552957 556353295 /nfs/dbraw/zinc/35/32/95/556353295.db2.gz CBMVVIIRPXKAFS-UHFFFAOYSA-N 0 0 451.592 5.090 50 10 JKCARN CCN1C(=O)C(=CNc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)s2)C(=O)N(CC)C1=S ZINC000013129822 556354061 /nfs/dbraw/zinc/35/40/61/556354061.db2.gz ADMIHAVYUVLFOO-UHFFFAOYSA-N 0 0 490.654 5.385 50 10 JKCARN Cc1cccc(Oc2c(=O)c3ccc([O-])c(C[NH+](CC(C)C)CC(C)C)c3oc2C(F)(F)F)c1 ZINC000019597084 556356933 /nfs/dbraw/zinc/35/69/33/556356933.db2.gz GYYSCXLCKXQPJA-UHFFFAOYSA-N 0 0 477.523 6.732 50 10 JKCARN Cc1cc(C(=O)[C@H](C)OC(=O)Cc2coc3ccc4ccccc4c23)c(C)n1-c1ccc(Cl)cc1 ZINC000013134125 556361742 /nfs/dbraw/zinc/36/17/42/556361742.db2.gz WUPARJIAQSXIDK-IBGZPJMESA-N 0 0 485.967 7.004 50 10 JKCARN CC1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)c(C(F)(F)F)oc32)CC1 ZINC000019789747 556369994 /nfs/dbraw/zinc/36/99/94/556369994.db2.gz TZEJHKKVYCBFOE-UHFFFAOYSA-N 0 0 489.534 6.839 50 10 JKCARN Cc1cccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+](C)C4CCCCC4)c3oc2C(F)(F)F)c1 ZINC000019791546 556370731 /nfs/dbraw/zinc/37/07/31/556370731.db2.gz QKZSQDSXJAPQGI-UHFFFAOYSA-N 0 0 461.480 6.383 50 10 biogenic JKCARN CC(C)C[NH+](Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc21)CC(C)C ZINC000019793007 556371760 /nfs/dbraw/zinc/37/17/60/556371760.db2.gz ULKVEXALJDMAJP-UHFFFAOYSA-N 0 0 497.941 7.077 50 10 JKCARN C[N@H+](Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc21 ZINC000019793024 556371773 /nfs/dbraw/zinc/37/17/73/556371773.db2.gz RXWVOHLNXJQMEO-UHFFFAOYSA-N 0 0 489.877 6.595 50 10 JKCARN C[C@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc21 ZINC000019793014 556371785 /nfs/dbraw/zinc/37/17/85/556371785.db2.gz YQWZTCGFLUUJHC-ZDUSSCGKSA-N 0 0 467.871 6.338 50 10 JKCARN CCC[NH+](CCC)Cc1c([O-])ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)c(C(F)(F)F)oc21 ZINC000019793063 556372213 /nfs/dbraw/zinc/37/22/13/556372213.db2.gz HSXJHKWCQVEPAV-UHFFFAOYSA-N 0 0 491.550 7.229 50 10 JKCARN C[C@@H]1CCC[N@H+](Cc2c([O-])ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)c(C(F)(F)F)oc32)C1 ZINC000019793081 556372247 /nfs/dbraw/zinc/37/22/47/556372247.db2.gz HLJGASGSGIVPEH-MRXNPFEDSA-N 0 0 489.534 6.839 50 10 JKCARN CCc1ccc(Oc2c(=O)c3ccc([O-])c(C[N@@H+]4CCC[C@@H](C)C4)c3oc2C(F)(F)F)cc1 ZINC000019793089 556372262 /nfs/dbraw/zinc/37/22/62/556372262.db2.gz RZHTXXXIHVYPGJ-OAHLLOKOSA-N 0 0 461.480 6.104 50 10 JKCARN Cc1cc(C)cc(Oc2c(=O)c3ccc([O-])c(C[N@H+]4CCC[C@H](C)C4)c3oc2C(F)(F)F)c1 ZINC000019793074 556372276 /nfs/dbraw/zinc/37/22/76/556372276.db2.gz WIRICJGDVHQDQE-AWEZNQCLSA-N 0 0 461.480 6.158 50 10 JKCARN CC[N@H+](Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(Oc3ccc(C)cc3)c(C(F)(F)F)oc21 ZINC000019793056 556372333 /nfs/dbraw/zinc/37/23/33/556372333.db2.gz UVTHYCTVTXUZAC-UHFFFAOYSA-N 0 0 483.486 6.640 50 10 JKCARN C[C@H]1CCC[N@H+](Cc2c([O-])ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)c(C(F)(F)F)oc32)C1 ZINC000019793082 556372339 /nfs/dbraw/zinc/37/23/39/556372339.db2.gz HLJGASGSGIVPEH-INIZCTEOSA-N 0 0 489.534 6.839 50 10 JKCARN CC[N@H+](Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(Oc3ccc(OC)cc3)c(C(F)(F)F)oc21 ZINC000019793054 556372342 /nfs/dbraw/zinc/37/23/42/556372342.db2.gz UBFIBEGIQJUBEJ-UHFFFAOYSA-N 0 0 499.485 6.340 50 10 JKCARN CCCC[N@H+](CC)Cc1c([O-])ccc2c(=O)c(Oc3ccccc3OCC)c(C(F)(F)F)oc21 ZINC000019793161 556372581 /nfs/dbraw/zinc/37/25/81/556372581.db2.gz 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50 10 JKCARN O=C1/C(=C/c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)SC(=S)N1Cc1cccnc1 ZINC000032111824 556420441 /nfs/dbraw/zinc/42/04/41/556420441.db2.gz VQZAYCZENFLCFW-NVMNQCDNSA-N 0 0 480.920 6.415 50 10 JKCARN CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[C@@H]1Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3O[C@H]1N2 ZINC000032936463 556551524 /nfs/dbraw/zinc/55/15/24/556551524.db2.gz JTWRZYPDIVHLQP-WMPKNSHKSA-N 0 0 464.694 7.838 50 10 JKCARN CC(=O)N1CCN(c2ccc(OCC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)cc2)CC1 ZINC000032956408 556569895 /nfs/dbraw/zinc/56/98/95/556569895.db2.gz CWBAJJQWTAYWAM-UHFFFAOYSA-N 0 0 496.032 5.177 50 10 JKCARN CC(NCc1ccc(Cl)c(Cl)c1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000008431459 562939196 /nfs/dbraw/zinc/93/91/96/562939196.db2.gz UMPWVLJNDUYMTN-MHWRWJLKSA-N 0 0 485.318 5.932 50 10 JKCARN COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(Cl)c1)N2 ZINC000008674145 562950491 /nfs/dbraw/zinc/95/04/91/562950491.db2.gz FRLVTHSQQRTALA-LZCXECNNSA-N 0 0 481.017 6.284 50 10 aggregator JKCARN CCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1ccc(N(C)C)cc1 ZINC000008684655 562952149 /nfs/dbraw/zinc/95/21/49/562952149.db2.gz TUXNHFUXZNQYFF-DICHSLLOSA-N 0 0 451.551 5.960 50 10 JKCARN CCOC(=O)CN1[C@H](c2ccccc2)c2cc(Br)ccc2N[C@@H]1c1ccccc1O ZINC000055453964 563206043 /nfs/dbraw/zinc/20/60/43/563206043.db2.gz XYBDVWYCNDIFCS-RPWUZVMVSA-N 0 0 467.363 5.234 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3ccc(Cl)cc3)N[C@@H](c3cccc(OCC)c3O)C2)cc1 ZINC000053363095 569588289 /nfs/dbraw/zinc/58/82/89/569588289.db2.gz UWHPGCSFTIPPCC-BVAGGSTKSA-N 0 0 450.966 6.066 50 10 JKCARN CCOc1ccc(C2=N[C@@H](c3ccc(Br)cc3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053363104 569588311 /nfs/dbraw/zinc/58/83/11/569588311.db2.gz TZIHXGAVEHTNEL-ISKFKSNPSA-N 0 0 485.809 6.429 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3ccc(Cl)cc3)N[C@H](c3cccc(OCC)c3O)C2)cc1 ZINC000053363096 569588315 /nfs/dbraw/zinc/58/83/15/569588315.db2.gz UWHPGCSFTIPPCC-OZXSUGGESA-N 0 0 450.966 6.066 50 10 JKCARN Oc1ccccc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2cccc(Br)c2)N1 ZINC000053363582 569588342 /nfs/dbraw/zinc/58/83/42/569588342.db2.gz ZOKGUESDWSSFEN-AUSIDOKSSA-N 0 0 451.320 5.106 50 10 JKCARN COc1ccc([C@@H]2N=C(c3cccc(OC)c3)C[C@@H](c3cc(Br)ccc3O)N2)cc1 ZINC000053363323 569588351 /nfs/dbraw/zinc/58/83/51/569588351.db2.gz ZKOUYPLEYKQGGI-LADGPHEKSA-N 0 0 467.363 5.394 50 10 JKCARN CCOc1cccc([C@H]2CC(c3cccc(Br)c3)=N[C@@H](c3ccc(Cl)cc3)N2)c1O ZINC000053363417 569588353 /nfs/dbraw/zinc/58/83/53/569588353.db2.gz NYHLRLQSIQAWCQ-ZJSXRUAMSA-N 0 0 485.809 6.429 50 10 JKCARN COc1cccc(C2=N[C@H](c3ccc(C)cc3)N[C@H](c3cc(Br)ccc3O)C2)c1 ZINC000053363318 569588354 /nfs/dbraw/zinc/58/83/54/569588354.db2.gz LYDWAHURVTVJBN-UPVQGACJSA-N 0 0 451.364 5.694 50 10 JKCARN COC(=O)c1ccc([C@H]2N=C(c3ccc(Br)cc3)C[C@H](c3ccccc3O)N2)cc1 ZINC000053363549 569588360 /nfs/dbraw/zinc/58/83/60/569588360.db2.gz KKPYRESIVVTHNI-GGAORHGYSA-N 0 0 465.347 5.164 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3cccc(Br)c3)N[C@H](c3ccccc3O)C2)cc1 ZINC000053363571 569588414 /nfs/dbraw/zinc/58/84/14/569588414.db2.gz MNJWOCXESPCLEL-UPVQGACJSA-N 0 0 451.364 5.776 50 10 JKCARN COC(=O)c1ccc([C@@H]2N=C(c3cccc(OC)c3)C[C@H](c3cc(Br)ccc3O)N2)cc1 ZINC000053363556 569588462 /nfs/dbraw/zinc/58/84/62/569588462.db2.gz KRWPFJVKKFYHRR-ISKFKSNPSA-N 0 0 495.373 5.172 50 10 JKCARN CCOc1ccc(C2=N[C@@H](c3ccc(C(=O)OC)cc3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053363664 569588596 /nfs/dbraw/zinc/58/85/96/569588596.db2.gz FCOHFGLDBKZVQM-ILBGXUMGSA-N 0 0 464.949 5.453 50 10 JKCARN Oc1ccc(Cl)cc1[C@H]1CC(c2ccc(Cl)cc2)=N[C@H](c2ccc(Br)cc2)N1 ZINC000053363637 569588668 /nfs/dbraw/zinc/58/86/68/569588668.db2.gz LLYQNELCWNGVJI-IRLDBZIGSA-N 0 0 476.201 6.684 50 10 JKCARN COc1cccc(C2=N[C@@H](c3cccc(F)c3)N[C@@H](c3cc(Br)ccc3O)C2)c1 ZINC000053363711 569588683 /nfs/dbraw/zinc/58/86/83/569588683.db2.gz KSPAAEYMBMOFFQ-FYYLOGMGSA-N 0 0 455.327 5.525 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(CC)cc3)=N[C@@H](c3ccc(Cl)cc3Cl)N2)c1O ZINC000053364008 569588689 /nfs/dbraw/zinc/58/86/89/569588689.db2.gz DBCFBPGYIPSAIY-ZEQKJWHPSA-N 0 0 469.412 6.883 50 10 JKCARN CCOc1ccc(C2=N[C@H](c3ccc(C(=O)OC)cc3)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053363670 569588700 /nfs/dbraw/zinc/58/87/00/569588700.db2.gz FCOHFGLDBKZVQM-ZCYQVOJMSA-N 0 0 464.949 5.453 50 10 JKCARN CCOc1ccc(C2=N[C@@H](c3cccc(F)c3)N[C@H](c3cc(Br)ccc3O)C2)cc1 ZINC000053363760 569588713 /nfs/dbraw/zinc/58/87/13/569588713.db2.gz IAZBILTUMBYJHA-LADGPHEKSA-N 0 0 469.354 5.915 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=N[C@@H](c3ccc(Br)cc3)N2)c1O ZINC000053363951 569588717 /nfs/dbraw/zinc/58/87/17/569588717.db2.gz BTXYNUGNNBBHNM-XUZZJYLKSA-N 0 0 485.809 6.429 50 10 JKCARN CCOc1cccc([C@H]2CC(c3cccc(Br)c3)=N[C@@H](c3cccc(OC)c3)N2)c1O ZINC000053364276 569588833 /nfs/dbraw/zinc/58/88/33/569588833.db2.gz UPTMLUHGFWIDDZ-RCZVLFRGSA-N 0 0 481.390 5.785 50 10 JKCARN CCOc1cccc([C@H]2CC(c3cccc(Br)c3)=N[C@H](c3cccc(OC)c3)N2)c1O ZINC000053364279 569588903 /nfs/dbraw/zinc/58/89/03/569588903.db2.gz UPTMLUHGFWIDDZ-RDGATRHJSA-N 0 0 481.390 5.785 50 10 JKCARN Oc1ccc(Cl)cc1[C@@H]1CC(c2ccc(Br)cc2)=N[C@H](c2ccc(Cl)cc2)N1 ZINC000053364218 569588860 /nfs/dbraw/zinc/58/88/60/569588860.db2.gz UYVDPXXQIALOMZ-UNMCSNQZSA-N 0 0 476.201 6.684 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3ccc(CC)cc3)=N[C@H](c3ccc(Cl)cc3Cl)N2)c1O ZINC000053364019 569588864 /nfs/dbraw/zinc/58/88/64/569588864.db2.gz DBCFBPGYIPSAIY-OZXSUGGESA-N 0 0 469.412 6.883 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3cccc(Br)c3)=N[C@H](c3cccc(OC)c3)N2)c1O ZINC000053364281 569588884 /nfs/dbraw/zinc/58/88/84/569588884.db2.gz UPTMLUHGFWIDDZ-DHLKQENFSA-N 0 0 481.390 5.785 50 10 JKCARN CCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=N[C@H](c3ccc(F)c(Br)c3)N2)c1O ZINC000053364187 569588895 /nfs/dbraw/zinc/58/88/95/569588895.db2.gz ONAHATDBMZKSMT-DHLKQENFSA-N 0 0 499.380 5.924 50 10 JKCARN CCOc1cccc([C@H]2CC(c3cccc(OC)c3)=N[C@H](c3cc(OC)ccc3OC)N2)c1O ZINC000053364205 569588912 /nfs/dbraw/zinc/58/89/12/569588912.db2.gz QJPBSKBUONBTBC-KCWPFWIISA-N 0 0 462.546 5.039 50 10 JKCARN COC(=O)c1ccc([C@H]2N=C(c3ccc(C)cc3)C[C@@H](c3cc(Br)ccc3O)N2)cc1 ZINC000053364634 569588954 /nfs/dbraw/zinc/58/89/54/569588954.db2.gz BFZSWSMKSIOXQV-UPVQGACJSA-N 0 0 479.374 5.472 50 10 JKCARN COc1ccc(C2=N[C@@H](c3ccc(F)c(Br)c3)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000053364671 569588961 /nfs/dbraw/zinc/58/89/61/569588961.db2.gz ZEBCTLWEAYTYCU-JTHBVZDNSA-N 0 0 489.772 6.178 50 10 JKCARN CCOc1cccc([C@H]2CC(c3ccc(Br)cc3)=N[C@H](c3ccccc3OCC)N2)c1O ZINC000053364898 569588987 /nfs/dbraw/zinc/58/89/87/569588987.db2.gz BHLYVRUSWIEVAU-GJZUVCINSA-N 0 0 495.417 6.175 50 10 JKCARN COc1ccc([C@@H]2N=C(c3ccc(C)cc3)C[C@H](c3cc(Cl)ccc3O)N2)cc1Br ZINC000053364637 569588993 /nfs/dbraw/zinc/58/89/93/569588993.db2.gz CTZFVJFEDIWMTJ-ZJSXRUAMSA-N 0 0 485.809 6.348 50 10 JKCARN COc1ccc(C2=N[C@@H](c3ccc(OC)c(Br)c3)N[C@@H](c3ccccc3O)C2)cc1 ZINC000053364811 569589004 /nfs/dbraw/zinc/58/90/04/569589004.db2.gz MUIDMBSSIADEGL-ZJSXRUAMSA-N 0 0 467.363 5.394 50 10 JKCARN Oc1ccccc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2ccc(F)c(Br)c2)N1 ZINC000053365043 569589173 /nfs/dbraw/zinc/58/91/73/569589173.db2.gz BJDFFTGBYVPHNJ-CVDCTZTESA-N 0 0 469.310 5.245 50 10 JKCARN Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)c1 ZINC000008433211 569589530 /nfs/dbraw/zinc/58/95/30/569589530.db2.gz AWGVEHQOJNUJEQ-GXHUVWDMSA-N 0 0 472.614 5.236 50 10 JKCARN CCCC1=NN2C(=NC(=O)/C(=C\c3cn(CCOc4ccccc4OC)c4ccccc34)C2=N)S1 ZINC000008450618 569590799 /nfs/dbraw/zinc/59/07/99/569590799.db2.gz YNGMVVHIYALHFF-ZKWSLEOOSA-N 0 0 487.585 5.148 50 10 JKCARN CC(C)C1=NN2C(=NC(=O)/C(=C\c3ccccc3OCCOc3ccc(C(C)(C)C)cc3)C2=N)S1 ZINC000008453070 569591198 /nfs/dbraw/zinc/59/11/98/569591198.db2.gz KMCFRAAVCJOLBQ-IBHSQKHJSA-N 0 0 490.629 5.717 50 10 JKCARN CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4N=C(c5ccc(C)cc5)SC4=NC3=O)o2)cc1 ZINC000008493214 569591834 /nfs/dbraw/zinc/59/18/34/569591834.db2.gz UJQUQIDMJWKQGS-ZEOXQOHMSA-N 0 0 484.537 5.099 50 10 JKCARN 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COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000226973044 570039482 /nfs/dbraw/zinc/03/94/82/570039482.db2.gz UWRQOBHLDFNQBV-UMEGOILYSA-N 0 0 470.481 5.427 50 10 JKCARN CCCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000226974530 570039554 /nfs/dbraw/zinc/03/95/54/570039554.db2.gz ASIGJLIWVBVUQX-VHFRWLAGSA-N 0 0 498.535 6.207 50 10 JKCARN CCN(CC)c1ccc(/C=C2/SC(=S)N(C(=O)c3ccccc3Br)C2=O)cc1 ZINC000408822144 570052152 /nfs/dbraw/zinc/05/21/52/570052152.db2.gz GUXLOBPCQCFPNO-QGOAFFKASA-N 0 0 475.433 5.337 50 10 JKCARN O=C1c2ccccc2C(=O)c2cc3c(cc21)N[C@@H]1CC[C@@H]2[C@@H]4CCCC[C@@H]4C(=O)[C@@H]4CC[C@@H]3[C@H]1[C@@H]42 ZINC000247756658 570069310 /nfs/dbraw/zinc/06/93/10/570069310.db2.gz WVSXJYGUVHEAPF-FJRYGKDXSA-N 0 0 465.593 5.781 50 10 JKCARN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@H](C(=O)Nc4ccc(F)cc4)[C@H]3C2)cc1 ZINC000248126947 570074746 /nfs/dbraw/zinc/07/47/46/570074746.db2.gz ICMTTYCHJCPPFC-ILBGXUMGSA-N 0 0 499.508 5.359 50 10 JKCARN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)Nc4ccc(F)cc4)[C@H]3C2)cc1 ZINC000248126953 570074839 /nfs/dbraw/zinc/07/48/39/570074839.db2.gz ICMTTYCHJCPPFC-UKILVPOCSA-N 0 0 499.508 5.359 50 10 JKCARN CCCN1CCCc2cc(CN(C(=S)Nc3cccc(Cl)c3)[C@H]3CCCC[C@H]3C)ccc21 ZINC000250050900 570078918 /nfs/dbraw/zinc/07/89/18/570078918.db2.gz WCAYXVXQTLSIOK-NLFFAJNJSA-N 0 0 470.126 7.280 50 10 JKCARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@@]2(O)CSc1ncc(-c2ccccc2)s1 ZINC000252428168 570080349 /nfs/dbraw/zinc/08/03/49/570080349.db2.gz RUPJLEKJZUBHKS-XBXDLVKGSA-N 0 0 481.771 8.066 50 10 JKCARN C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CCCC[C@]34C)[C@H]1CC[C@@]2(O)CSc1ncc(-c2ccccc2)s1 ZINC000252428167 570080359 /nfs/dbraw/zinc/08/03/59/570080359.db2.gz RUPJLEKJZUBHKS-IBGQDLRDSA-N 0 0 481.771 8.066 50 10 JKCARN c1ccc(Cn2c3ccccc3nc2N=Nc2c(Nc3ccccc3)ccc3ccccc32)cc1 ZINC000252598422 570084776 /nfs/dbraw/zinc/08/47/76/570084776.db2.gz DAEPSCKFIWDJAQ-UHFFFAOYSA-N 0 0 453.549 8.397 50 10 JKCARN Clc1ccc(N=Nc2c(CN3CCOCC3)c(-c3ccccc3)[nH]c2-c2ccccc2)cc1 ZINC000252609838 570086032 /nfs/dbraw/zinc/08/60/32/570086032.db2.gz HVZPYLJNYRFINP-UHFFFAOYSA-N 0 0 456.977 7.250 50 10 JKCARN Cc1ccc(N=Nc2c(NC(=O)Nc3ccccc3)n[nH]c2NC(=O)Nc2ccccc2)cc1 ZINC000252623239 570087683 /nfs/dbraw/zinc/08/76/83/570087683.db2.gz ONAFJOSHEWXMNR-UHFFFAOYSA-N 0 0 454.494 6.422 50 10 JKCARN COc1ccc2c(c1)S[C@H](c1cccc(F)c1)CCN2Cc1cc(OC)c(O)c(OC)c1 ZINC000299800475 570177507 /nfs/dbraw/zinc/17/75/07/570177507.db2.gz WVFOSAAXZRFZAK-QHCPKHFHSA-N 0 0 455.551 5.801 50 10 JKCARN COc1ccc2c(c1)S[C@@H](c1cccc(F)c1)CCN2Cc1cc(OC)c(O)c(OC)c1 ZINC000299800471 570177601 /nfs/dbraw/zinc/17/76/01/570177601.db2.gz WVFOSAAXZRFZAK-HSZRJFAPSA-N 0 0 455.551 5.801 50 10 JKCARN