smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)c(C)n1-c1ccccc1F ZINC000001104226 194025123 /nfs/dbraw/zinc/02/51/23/194025123.db2.gz QFDXTJWINOPIJX-UHFFFAOYSA-N 0 1 473.533 4.630 50 10 JJCAMN COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc([N+](=O)[O-])cc4C)c3C)C(=O)NC2=S)cc1 ZINC000003004072 194200164 /nfs/dbraw/zinc/20/01/64/194200164.db2.gz QMHDBTPOZKMFOG-FYJGNVAPSA-N 0 1 490.541 4.991 50 10 JJCAMN CC[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Br)c2[O-])N3)C1 ZINC000022635733 521724745 /nfs/dbraw/zinc/72/47/45/521724745.db2.gz ADLWOZVSIPBXAO-OAHLLOKOSA-N 0 1 487.217 4.786 50 10 JJCAMN COc1cc(-c2c3oc4c(ccc(O)c4O)c3nc3c2c(=O)[nH]n3C2CCCCC2)cc(OC)c1O ZINC000085876029 521895816 /nfs/dbraw/zinc/89/58/16/521895816.db2.gz SGMWSUODBKOMHN-UHFFFAOYSA-N 0 1 491.500 4.930 50 10 biogenic JJCAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1C ZINC000033332236 521949969 /nfs/dbraw/zinc/94/99/69/521949969.db2.gz WQQSEGUFQCEWGY-NDENLUEZSA-N 0 1 493.357 4.807 50 10 JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000009299714 521961694 /nfs/dbraw/zinc/96/16/94/521961694.db2.gz BZMUOPFETULKNO-HKOYGPOVSA-N 0 1 486.568 4.912 50 10 JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000033424108 521962624 /nfs/dbraw/zinc/96/26/24/521962624.db2.gz MFLWQXIXHSHUSH-UDWIEESQSA-N 0 1 452.869 4.528 50 10 JJCAMN COCCn1c(C)cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c1C ZINC000033344861 522060554 /nfs/dbraw/zinc/06/05/54/522060554.db2.gz WXICQOMXGQOLDM-DHDCSXOGSA-N 0 1 452.363 4.730 50 10 JJCAMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1Br ZINC000001185944 523416400 /nfs/dbraw/zinc/41/64/00/523416400.db2.gz LYQJKVHKVQOEGD-JXMROGBWSA-N 0 1 486.174 4.596 50 10 JJCAMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000012468420 526091461 /nfs/dbraw/zinc/09/14/61/526091461.db2.gz LMOQGIAEVJQTJY-XDHOZWIPSA-N 0 1 465.962 4.593 50 10 JJCAMN O=C(CN1CCN(Cc2c3c(ccc2O)oc2c3CCCC2)CC1)Nc1ccccc1C(F)(F)F ZINC000022788749 526772871 /nfs/dbraw/zinc/77/28/71/526772871.db2.gz NWJWNRVRPHFTFX-UHFFFAOYSA-N 0 1 487.522 4.792 50 10 JJCAMN COc1cc(NS(=O)(=O)c2ccc(C)cc2)c(C(=O)c2cccc(Br)c2)cc1OC ZINC000002279631 554130249 /nfs/dbraw/zinc/13/02/49/554130249.db2.gz RWVDIJTZLRCHAT-UHFFFAOYSA-N 0 1 490.375 4.807 50 10 JJCAMN CCCn1cc(C=C2C(=O)NC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)c2ccccc21 ZINC000002379696 554175016 /nfs/dbraw/zinc/17/50/16/554175016.db2.gz GBJNNTAYKMTQQV-HMMYKYKNSA-N 0 1 461.518 4.613 50 10 JJCAMN Cc1c(Cl)cccc1N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)NC1=S ZINC000006767215 554557776 /nfs/dbraw/zinc/55/77/76/554557776.db2.gz SSUKZCDRWXQDAF-WJDWOHSUSA-N 0 1 467.890 4.648 50 10 JJCAMN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Cl)c2O)N3)C1 ZINC000008921368 554818133 /nfs/dbraw/zinc/81/81/33/554818133.db2.gz OFRFLHPUGYZCMO-HNNXBMFYSA-N 0 1 486.775 4.813 50 10 JJCAMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=Cc1cn(CCOc2ccccc2)c2ccccc12 ZINC000009015758 554866016 /nfs/dbraw/zinc/86/60/16/554866016.db2.gz IKLLEPFCHMJQSG-PXLXIMEGSA-N 0 1 455.470 4.816 50 10 JJCAMN COc1ccc(/C=C2/C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc12 ZINC000009311397 555087719 /nfs/dbraw/zinc/08/77/19/555087719.db2.gz VJAMQFRXKVBVJF-PTNGSMBKSA-N 0 1 457.338 4.987 50 10 JJCAMN CCOc1cccc(N2C(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C(=O)NC2=S)c1 ZINC000009311352 555087812 /nfs/dbraw/zinc/08/78/12/555087812.db2.gz HXDDBSBIXIVUEG-PDGQHHTCSA-N 0 1 497.916 4.738 50 10 JJCAMN COc1ccc(CN2C(=O)NC(=O)/C(=C\c3c4ccccc4[nH]c3-c3ccccc3)C2=O)cc1 ZINC000013512377 555483779 /nfs/dbraw/zinc/48/37/79/555483779.db2.gz BDBACVMQFUUHHQ-PXLXIMEGSA-N 0 1 451.482 4.506 50 10 JJCAMN COc1ccc(CCN2C(=O)NC(=O)/C(=C\c3c4ccccc4[nH]c3-c3ccccc3)C2=O)cc1OC ZINC000013513317 555484297 /nfs/dbraw/zinc/48/42/97/555484297.db2.gz ZUESEQSUXKSRDO-OQKWZONESA-N 0 1 495.535 4.557 50 10 JJCAMN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000013575938 555514886 /nfs/dbraw/zinc/51/48/86/555514886.db2.gz RNMIDTDRRSGUGV-JYRVWZFOSA-N 0 1 470.552 4.979 50 10 JJCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c(C)n1-c1cccnc1 ZINC000020344768 555778601 /nfs/dbraw/zinc/77/86/01/555778601.db2.gz UDKLCDPQEKSSHM-GRSHGNNSSA-N 0 1 481.375 4.923 50 10 JJCAMN COc1cccc([C@@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)c1O ZINC000018167970 556297704 /nfs/dbraw/zinc/29/77/04/556297704.db2.gz SWQASVHFACEOHY-VWPQPMDRSA-N 0 1 485.323 4.759 50 10 JJCAMN Cc1cc(Br)ccc1N1C(=O)C(=Cc2ccc(O)c(Br)c2)C(=O)NC1=S ZINC000033912966 569637473 /nfs/dbraw/zinc/63/74/73/569637473.db2.gz DTZOLYXQXLHEBW-GHXNOFRVSA-N 0 1 496.180 4.897 50 10 JJCAMN C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@@H+]1Cc1cc(Cl)ccc1[O-] ZINC000034708008 569650206 /nfs/dbraw/zinc/65/02/06/569650206.db2.gz PEAATFJRLQCOMI-INIZCTEOSA-N 0 1 474.952 4.607 50 10 JJCAMN C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@H+]1Cc1cc(Cl)ccc1[O-] ZINC000034708008 569650207 /nfs/dbraw/zinc/65/02/07/569650207.db2.gz PEAATFJRLQCOMI-INIZCTEOSA-N 0 1 474.952 4.607 50 10 JJCAMN C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CCN1Cc1cc(Cl)ccc1O ZINC000034708008 569650208 /nfs/dbraw/zinc/65/02/08/569650208.db2.gz PEAATFJRLQCOMI-INIZCTEOSA-N 0 1 474.952 4.607 50 10 JJCAMN COC(=O)c1ccc(-c2c3oc4c(ccc(O)c4O)c3nc3c2c(=O)[nH]n3C2CCCCC2)cc1 ZINC000085878647 569716230 /nfs/dbraw/zinc/71/62/30/569716230.db2.gz QCLXCJQFMPKCQT-UHFFFAOYSA-N 0 1 473.485 4.994 50 10 biogenic JJCAMN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@@H](c1cccc(OC(F)F)c1)CC(=O)O2 ZINC000096118125 569736030 /nfs/dbraw/zinc/73/60/30/569736030.db2.gz HKYQMFKEVAUOCL-CQSZACIVSA-N 0 1 482.391 4.619 50 10 JJCAMN CCOC(=O)c1sc(N=Cc2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)c(C(=O)OCC)c1C ZINC000100535542 569764042 /nfs/dbraw/zinc/76/40/42/569764042.db2.gz ZDZMNQSDVMNLLC-PDGQHHTCSA-N 0 1 469.563 4.745 50 10 JJCAMN COc1ccc(-c2nnc(N=Cc3c(C)[nH]n(-c4ccc(Br)cc4)c3=O)s2)cc1 ZINC000101114447 569783428 /nfs/dbraw/zinc/78/34/28/569783428.db2.gz WGAVXUGKEAJFKU-GZTJUZNOSA-N 0 1 470.352 4.695 50 10 JJCAMN CCOC(=O)c1sc(N=Cc2c(C)[nH]n(-c3cccc(Cl)c3)c2=O)c(C(=O)OCC)c1C ZINC000101125171 569783692 /nfs/dbraw/zinc/78/36/92/569783692.db2.gz HJTKXHLTOUCHRZ-LFIBNONCSA-N 0 1 475.954 4.782 50 10 JJCAMN CN(C)c1ccc([C@@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccc(Cl)cc2)cc1 ZINC000101155938 569784949 /nfs/dbraw/zinc/78/49/49/569784949.db2.gz HTWFYLIVGNAONG-ZRBLBEILSA-N 0 1 465.912 4.596 50 10 JJCAMN COc1ccc(N2CCN(CCOc3ccc(-c4n[nH]c(C)c4-c4ccccc4)c(O)c3)CC2)cc1 ZINC000039354651 569809367 /nfs/dbraw/zinc/80/93/67/569809367.db2.gz OQFUXSXFOGVSAC-UHFFFAOYSA-N 0 1 484.600 4.967 50 10 JJCAMN CCOC(=O)c1c(N=Cc2c(C)[nH]n(-c3ccc(Br)cc3)c2=O)sc2c1CCC2 ZINC000103729340 569837532 /nfs/dbraw/zinc/83/75/32/569837532.db2.gz BUGUENGYFITOOU-LFIBNONCSA-N 0 1 474.380 4.895 50 10 JJCAMN COc1ccc([C@@H]2C[N@@H+](Cc3ccc(OC)cc3O)C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000247926526 570071374 /nfs/dbraw/zinc/07/13/74/570071374.db2.gz ILVAQNHNQBAJHN-CUBQBAPOSA-N 0 1 492.591 4.813 50 10 JJCAMN COC(=O)c1cccc(-c2ccc(/C=C3/C(=O)NC(=S)N(c4ccc(F)c(Cl)c4)C3=O)o2)c1C ZINC000001106805 194025862 /nfs/dbraw/zinc/02/58/62/194025862.db2.gz HRWJNNNUHJJZEP-BOPFTXTBSA-N 0 1 498.919 4.665 50 10 JJCAMN CCOC(=O)c1cccc(-c2ccc(/C=C3/SC(=S)N(NC(=O)c4cccs4)C3=O)o2)c1 ZINC000003764449 194359851 /nfs/dbraw/zinc/35/98/51/194359851.db2.gz AILWZBKQGPOWCI-LDADJPATSA-N 0 1 484.580 4.731 50 10 JJCAMN CCCCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(C4CCCCC4)C3=O)c2C)cc1 ZINC000012630087 195062278 /nfs/dbraw/zinc/06/22/78/195062278.db2.gz XMFIEJPNIHDSFR-ULJHMMPZSA-N 0 1 491.588 4.846 50 10 JJCAMN CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1cccc(C)c1 ZINC000012868145 195162503 /nfs/dbraw/zinc/16/25/03/195162503.db2.gz IRVRMOUMRAIYRK-PXLXIMEGSA-N 0 1 462.546 4.767 50 10 JJCAMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCCOc1ccccc1Cl ZINC000033552556 520623523 /nfs/dbraw/zinc/62/35/23/520623523.db2.gz FZIDMUAKBSELSN-SILNSSARSA-N 0 1 478.932 4.658 50 10 JJCAMN CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000012285155 520629195 /nfs/dbraw/zinc/62/91/95/520629195.db2.gz KCXZOASRKXIEGF-UDWIEESQSA-N 0 1 466.896 4.918 50 10 JJCAMN CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc12 ZINC000001176769 520848420 /nfs/dbraw/zinc/84/84/20/520848420.db2.gz UJMGOSLYIWJDNA-UYRXBGFRSA-N 0 1 481.371 4.832 50 10 JJCAMN COc1cc(NC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc(OC)c1 ZINC000022419202 522694989 /nfs/dbraw/zinc/69/49/89/522694989.db2.gz WNLXKJBLBAFHRR-MHZLTWQESA-N 0 1 474.605 4.691 50 10 JJCAMN COc1ccc(N2CCN(CCCNC(=O)Cn3c(-c4cccs4)cc4ccccc43)CC2)cc1 ZINC000008596956 524423935 /nfs/dbraw/zinc/42/39/35/524423935.db2.gz MNVYPRJPBSRLRX-UHFFFAOYSA-N 0 1 488.657 4.707 50 10 JJCAMN Cc1ccccc1OCCn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 ZINC000009246939 525304866 /nfs/dbraw/zinc/30/48/66/525304866.db2.gz LKIINTXMYBSXRM-JJIBRWJFSA-N 0 1 479.536 4.691 50 10 JJCAMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000006142690 525615113 /nfs/dbraw/zinc/61/51/13/525615113.db2.gz PETRPTDZIWPRJN-UHFFFAOYSA-N 0 1 496.544 4.824 50 10 JJCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000001148386 526087017 /nfs/dbraw/zinc/08/70/17/526087017.db2.gz FBZMPEPPUMNUGQ-VXLYETTFSA-N 0 1 463.490 4.634 50 10 JJCAMN CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(C)cc4)C3=O)o2)ccc1Cl ZINC000002071253 554022119 /nfs/dbraw/zinc/02/21/19/554022119.db2.gz UXLGAWWLUWLREP-UYRXBGFRSA-N 0 1 450.878 4.547 50 10 JJCAMN O=C(Cn1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)NCc1cccs1 ZINC000002830476 554367754 /nfs/dbraw/zinc/36/77/54/554367754.db2.gz BXWHEAPATYSUPS-LPYMAVHISA-N 0 1 498.564 4.522 50 10 JJCAMN CCOc1cccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C(=O)NC2=S)c1 ZINC000002930246 554411335 /nfs/dbraw/zinc/41/13/35/554411335.db2.gz RSVVQLBXPWCUCS-CPNJWEJPSA-N 0 1 493.497 4.934 50 10 JJCAMN CCOC(=O)c1oc2c(ccc([O-])c2C[N@H+]2CCCC[C@@H]2C)c(=O)c1-c1ccc(OC)c(OC)c1 ZINC000006492476 554546376 /nfs/dbraw/zinc/54/63/76/554546376.db2.gz XVOXEKUSJDKXBC-INIZCTEOSA-N 0 1 481.545 4.734 50 10 biogenic JJCAMN Cn1c(=O)cc2c3c1ccc(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c3C(=O)c1ccccc1-2 ZINC000008833765 554731274 /nfs/dbraw/zinc/73/12/74/554731274.db2.gz FHYYKJUFTSZOJC-UHFFFAOYSA-N 0 1 472.566 4.848 50 10 JJCAMN CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000008920715 554817387 /nfs/dbraw/zinc/81/73/87/554817387.db2.gz CUDDYXXYXSGCLZ-JJIBRWJFSA-N 0 1 472.541 4.621 50 10 JJCAMN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Cl)c2O)N3)C1 ZINC000008921370 554818153 /nfs/dbraw/zinc/81/81/53/554818153.db2.gz OFRFLHPUGYZCMO-OAHLLOKOSA-N 0 1 486.775 4.813 50 10 JJCAMN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Br)c2O)N3)C1 ZINC000008921397 554818160 /nfs/dbraw/zinc/81/81/60/554818160.db2.gz JQYFJKIZPOJAPT-HNNXBMFYSA-N 0 1 486.775 4.813 50 10 JJCAMN Cc1c(/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2cc(C)ccc2n1CCOc1ccccc1 ZINC000009246814 555022773 /nfs/dbraw/zinc/02/27/73/555022773.db2.gz AIGVUKTZZJGKNP-ITYLOYPMSA-N 0 1 493.563 4.999 50 10 JJCAMN COc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OC(C)C ZINC000009260396 555034723 /nfs/dbraw/zinc/03/47/23/555034723.db2.gz OLTBVDDAYDUPNK-RQZCQDPDSA-N 0 1 458.967 4.584 50 10 JJCAMN Cc1cccc(N2C(=O)/C(=C\c3cccn3-c3ccc(Br)cc3)C(=O)NC2=S)c1C ZINC000009311465 555088084 /nfs/dbraw/zinc/08/80/84/555088084.db2.gz MWWOKYIQQASZQE-UYRXBGFRSA-N 0 1 480.387 4.688 50 10 JJCAMN COc1ccc(N2C(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C(=O)NC2=S)cc1 ZINC000009333815 555101657 /nfs/dbraw/zinc/10/16/57/555101657.db2.gz JYXUXLVTWMVBFQ-HAHDFKILSA-N 0 1 467.550 4.941 50 10 JJCAMN COc1ccc(-c2ccc(C=C3C(=O)NC(=O)N([C@@H](C)c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238478 555732108 /nfs/dbraw/zinc/73/21/08/555732108.db2.gz SKDGLMOSAZWVKE-YQNUULROSA-N 0 1 461.430 4.927 50 10 JJCAMN COc1ccc2ccc(OC)c(/C=C3/C(=O)NC(=S)N(c4ccc(Cl)c(Cl)c4)C3=O)c2c1 ZINC000012363393 555958879 /nfs/dbraw/zinc/95/88/79/555958879.db2.gz UNOKPVCLPLWPKJ-BOPFTXTBSA-N 0 1 487.364 4.995 50 10 JJCAMN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC(=S)Nc2cc(C)ccc2C)c(C)c1 ZINC000012529047 555998136 /nfs/dbraw/zinc/99/81/36/555998136.db2.gz IDHSZTFTRXJXJE-UHFFFAOYSA-N 0 1 499.618 4.943 50 10 aggregator JJCAMN CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCCCOc1ccc(C)cc1 ZINC000008453144 569591161 /nfs/dbraw/zinc/59/11/61/569591161.db2.gz RETWOFPUKCRNGV-HKOYGPOVSA-N 0 1 472.541 4.703 50 10 JJCAMN COc1cccc(C=C2C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c1OC(C)C ZINC000033768311 569634096 /nfs/dbraw/zinc/63/40/96/569634096.db2.gz VGOOBTRGZXHIOR-YBEGLDIGSA-N 0 1 475.364 4.917 50 10 JJCAMN CN(C)c1ccc([C@@H](CNC(=O)COc2ccc(Cl)cc2)N2CCc3ccccc3C2)cc1 ZINC000035349249 569681510 /nfs/dbraw/zinc/68/15/10/569681510.db2.gz GWDKKZGBTGKJAR-AREMUKBSSA-N 0 1 464.009 4.701 50 10 JJCAMN CN(C)c1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000071328673 569697077 /nfs/dbraw/zinc/69/70/77/569697077.db2.gz OVTBTQBBHRBHCV-NRFANRHFSA-N 0 1 468.962 4.737 50 10 JJCAMN COC(=O)C[C@H](c1ccnc2ccccc21)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221322 569738836 /nfs/dbraw/zinc/73/88/36/569738836.db2.gz VHEDHNVYYZPHLV-GOSISDBHSA-N 0 1 483.476 4.820 50 10 biogenic JJCAMN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N=Cc1c(C)[nH]n(-c2ccc(Br)cc2)c1=O ZINC000103811829 569838061 /nfs/dbraw/zinc/83/80/61/569838061.db2.gz ZIDUUSJGPCWFTB-NDENLUEZSA-N 0 1 495.337 4.878 50 10 JJCAMN CCOC(=O)c1c(C)c(C(=O)OC(C)(C)C)sc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000044827051 569839409 /nfs/dbraw/zinc/83/94/09/569839409.db2.gz HKNIJQZPPOELLE-GHRIWEEISA-N 0 1 469.563 4.907 50 10 JJCAMN Cc1ccccc1N1Oc2c(O)n(-c3ccc(Cl)cc3)c(O)c2[C@H]1c1ccc(N(C)C)cc1 ZINC000238900763 570047582 /nfs/dbraw/zinc/04/75/82/570047582.db2.gz JUCJQPXQYLYHBW-SMIHKQSGSA-N 0 1 461.949 4.766 50 10 JJCAMN Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]1c1ccc(N(C)C)cc1 ZINC000238900763 570047583 /nfs/dbraw/zinc/04/75/83/570047583.db2.gz JUCJQPXQYLYHBW-SMIHKQSGSA-N 0 1 461.949 4.766 50 10 JJCAMN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C(O)c2ccccc2Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000245309366 570062979 /nfs/dbraw/zinc/06/29/79/570062979.db2.gz CIQOCJARJXPGFH-OSSDZZHWSA-N 0 1 498.966 4.911 50 10 JJCAMN Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccccc1 ZINC000000977478 193995635 /nfs/dbraw/zinc/99/56/35/193995635.db2.gz GGFQJGDPURNHAR-MOSHPQCFSA-N 0 1 480.387 4.688 50 10 JJCAMN CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(C)c(Cl)c4)C3=O)o2)cc1 ZINC000002945652 194175738 /nfs/dbraw/zinc/17/57/38/194175738.db2.gz YNUQWGWEKXAHHQ-UYRXBGFRSA-N 0 1 450.878 4.547 50 10 JJCAMN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)NC(=S)N(c3cccc(F)c3)C2=O)o1 ZINC000003003981 194200129 /nfs/dbraw/zinc/20/01/29/194200129.db2.gz ZIHDZJZWIHXNGV-WOJGMQOQSA-N 0 1 451.435 4.974 50 10 JJCAMN COc1ccc(N2C(=O)/C(=C\c3cn(Cc4ccccc4F)c4ccccc34)C(=O)NC2=S)cc1 ZINC000006181682 194418620 /nfs/dbraw/zinc/41/86/20/194418620.db2.gz VQDJDQFPGVNFMV-HMAPJEAMSA-N 0 1 485.540 4.669 50 10 JJCAMN O=C(COc1ccc(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1)Nc1ccccc1 ZINC000009907490 195018092 /nfs/dbraw/zinc/01/80/92/195018092.db2.gz GCYCVNIISWHJHK-KGENOOAVSA-N 0 1 475.501 4.515 50 10 JJCAMN Cc1ccccc1N1Oc2c(O)n(-c3cccc(Cl)c3)c(O)c2[C@@H]1c1ccc(N(C)C)cc1 ZINC000102862075 130333132 /nfs/dbraw/zinc/33/31/32/130333132.db2.gz FRDITJHYSUICSB-SGNDLWITSA-N 0 1 461.949 4.766 50 10 JJCAMN Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000102862075 130333136 /nfs/dbraw/zinc/33/31/36/130333136.db2.gz FRDITJHYSUICSB-SGNDLWITSA-N 0 1 461.949 4.766 50 10 JJCAMN CCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C(F)(F)F)cc([N+](=O)[O-])c1O ZINC000016116175 520629839 /nfs/dbraw/zinc/62/98/39/520629839.db2.gz KJHDESSHBKXARO-QPEQYQDCSA-N 0 1 455.776 4.701 50 10 JJCAMN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000008440243 520893507 /nfs/dbraw/zinc/89/35/07/520893507.db2.gz SNHZQRYPEYWBBZ-NTEUORMPSA-N 0 1 450.134 4.634 50 10 JJCAMN CCOc1ccc(N2C(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)NC2=S)cc1 ZINC000002303456 521033794 /nfs/dbraw/zinc/03/37/94/521033794.db2.gz GAJVVRCLKZZTGJ-CPNJWEJPSA-N 0 1 463.471 4.925 50 10 JJCAMN CCOc1cccc(N2C(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)NC2=S)c1 ZINC000001203870 521382569 /nfs/dbraw/zinc/38/25/69/521382569.db2.gz JSRMMFQHUYGHMB-CPNJWEJPSA-N 0 1 463.471 4.925 50 10 JJCAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1ccccc1 ZINC000033424428 521950325 /nfs/dbraw/zinc/95/03/25/521950325.db2.gz TWTDNABFTRZMGW-QNGOZBTKSA-N 0 1 478.932 4.658 50 10 JJCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000001195149 526086080 /nfs/dbraw/zinc/08/60/80/526086080.db2.gz DUISTVSWODOTSU-FYJGNVAPSA-N 0 1 460.515 4.982 50 10 JJCAMN COc1cccc(NC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)c1OC ZINC000022419220 526190763 /nfs/dbraw/zinc/19/07/63/526190763.db2.gz UAIWICGMIXVYKD-VWLOTQADSA-N 0 1 474.605 4.691 50 10 JJCAMN Cc1c(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)c2ccccc2n1Cc1ccccc1 ZINC000000631967 553718610 /nfs/dbraw/zinc/71/86/10/553718610.db2.gz UNFMYKANISNQDR-QNGOZBTKSA-N 0 1 469.541 4.968 50 10 JJCAMN Cc1ccccc1COc1ccc(Br)cc1/C=C1\C(=O)NN(c2ccccc2)C1=O ZINC000000640854 553723709 /nfs/dbraw/zinc/72/37/09/553723709.db2.gz METCZUXBFMJMPY-KGENOOAVSA-N 0 1 463.331 4.798 50 10 JJCAMN CCOc1cc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)ccc1OC(=O)c1cccs1 ZINC000000660442 553739177 /nfs/dbraw/zinc/73/91/77/553739177.db2.gz RTVCEKFIXQRTIX-BOPFTXTBSA-N 0 1 482.945 4.789 50 10 JJCAMN CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000000665116 553741750 /nfs/dbraw/zinc/74/17/50/553741750.db2.gz NMPBZOVYNFAYDU-CPNJWEJPSA-N 0 1 481.371 4.832 50 10 JJCAMN CCc1cccc(C)c1-n1c(C)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)c1C ZINC000000977386 553889616 /nfs/dbraw/zinc/88/96/16/553889616.db2.gz KJFXWSSVZJNVHQ-ZHZULCJRSA-N 0 1 461.562 4.935 50 10 JJCAMN CC(C)(C)c1ccc(OCCOc2ccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)cc2)cc1 ZINC000001783914 553988622 /nfs/dbraw/zinc/98/86/22/553988622.db2.gz HYRPNEBHVZMXKI-NCELDCMTSA-N 0 1 456.542 4.903 50 10 JJCAMN CCc1ccccc1N1C(=O)/C(=C/c2cccn2-c2ccc(Br)cc2)C(=O)NC1=S ZINC000002156328 554072687 /nfs/dbraw/zinc/07/26/87/554072687.db2.gz PGCNFBLKHXXMBR-XMHGGMMESA-N 0 1 480.387 4.634 50 10 JJCAMN COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)NC2=S)c(OC)c1 ZINC000002829038 554367300 /nfs/dbraw/zinc/36/73/00/554367300.db2.gz BITPBCKFSYWSTA-UDWIEESQSA-N 0 1 479.533 4.922 50 10 JJCAMN O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000006974287 554562931 /nfs/dbraw/zinc/56/29/31/554562931.db2.gz QCBOGXWOFQEXFO-UVTDQMKNSA-N 0 1 488.308 4.993 50 10 JJCAMN O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccccc2F)c(Cl)c1 ZINC000008383662 554566956 /nfs/dbraw/zinc/56/69/56/554566956.db2.gz FKTORXUWFGNHLK-PDGQHHTCSA-N 0 1 466.921 4.889 50 10 JJCAMN O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\c1cc(Cl)ccc1OCc1ccccc1F ZINC000008383744 554567093 /nfs/dbraw/zinc/56/70/93/554567093.db2.gz SULCSQNKSFOKCR-UYRXBGFRSA-N 0 1 466.921 4.889 50 10 JJCAMN CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCCOc1cc(C)cc(C)c1 ZINC000008407905 554577146 /nfs/dbraw/zinc/57/71/46/554577146.db2.gz BWZTXIXUIWFNQP-JJIBRWJFSA-N 0 1 472.541 4.621 50 10 JJCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(C)c3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000008997269 554858568 /nfs/dbraw/zinc/85/85/68/554858568.db2.gz RIZDGONQIHKFAD-CIAFOILYSA-N 0 1 460.515 4.982 50 10 JJCAMN O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1cn(Cc2ccccc2F)c2ccccc12 ZINC000009311605 555088169 /nfs/dbraw/zinc/08/81/69/555088169.db2.gz RIQXPDWTEPZJDC-CPNJWEJPSA-N 0 1 473.504 4.799 50 10 JJCAMN Cc1ccc(N2C(=O)/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C(=O)NC2=S)cc1 ZINC000009331194 555101042 /nfs/dbraw/zinc/10/10/42/555101042.db2.gz HUWDHUYRXRNTIJ-HAHDFKILSA-N 0 1 451.551 4.829 50 10 JJCAMN Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000019877624 555524571 /nfs/dbraw/zinc/52/45/71/555524571.db2.gz HEYFDNQWMDTPNM-NDENLUEZSA-N 0 1 453.926 4.718 50 10 JJCAMN COc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000013687097 555580497 /nfs/dbraw/zinc/58/04/97/555580497.db2.gz JQFHUIOCQCUPSC-HMAPJEAMSA-N 0 1 490.512 4.865 50 10 JJCAMN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3O)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000013787919 555619694 /nfs/dbraw/zinc/61/96/94/555619694.db2.gz GOSURHXZEBZUIP-SFHLNBCPSA-N 0 1 473.287 4.889 50 10 JJCAMN CCOc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(Cc4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238589 555732464 /nfs/dbraw/zinc/73/24/64/555732464.db2.gz QLWIDXHYBSJFTK-UNOMPAQXSA-N 0 1 461.430 4.756 50 10 JJCAMN CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4cc(C)cc(C)c4)C3=O)o2)cc1 ZINC000022358329 555925130 /nfs/dbraw/zinc/92/51/30/555925130.db2.gz WZKJQQPXFSSVPC-KGENOOAVSA-N 0 1 474.538 4.571 50 10 JJCAMN Cc1cc(I)cc([C@@H]2Nc3sc4c(c3C(=O)N2)CCN(C(C)C)C4)c1O ZINC000015947071 556084450 /nfs/dbraw/zinc/08/44/50/556084450.db2.gz HRZXBZHYOCVJIT-KRWDZBQOSA-N 0 1 483.375 4.562 50 10 JJCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000017167388 556230325 /nfs/dbraw/zinc/23/03/25/556230325.db2.gz FIXFIOUEUGFGEF-LICLKQGHSA-N 0 1 463.490 4.634 50 10 JJCAMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000018190325 556300880 /nfs/dbraw/zinc/30/08/80/556300880.db2.gz AVJOGAYBBSNEKY-NDENLUEZSA-N 0 1 459.889 4.598 50 10 JJCAMN CC[NH+]1CCN(Cc2c([O-])ccc3c(=O)c(Oc4cccc(C)c4)c(C(F)(F)F)oc32)CC1 ZINC000019791780 556371004 /nfs/dbraw/zinc/37/10/04/556371004.db2.gz IKHILEKZBAFYOM-UHFFFAOYSA-N 0 1 462.468 4.756 50 10 biogenic JJCAMN C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@@H+]1Cc1cc(Cl)ccc1[O-] ZINC000034708007 569650070 /nfs/dbraw/zinc/65/00/70/569650070.db2.gz PEAATFJRLQCOMI-MRXNPFEDSA-N 0 1 474.952 4.607 50 10 JJCAMN C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@H+]1Cc1cc(Cl)ccc1[O-] ZINC000034708007 569650072 /nfs/dbraw/zinc/65/00/72/569650072.db2.gz PEAATFJRLQCOMI-MRXNPFEDSA-N 0 1 474.952 4.607 50 10 JJCAMN C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CCN1Cc1cc(Cl)ccc1O ZINC000034708007 569650073 /nfs/dbraw/zinc/65/00/73/569650073.db2.gz PEAATFJRLQCOMI-MRXNPFEDSA-N 0 1 474.952 4.607 50 10 JJCAMN CC(C)Oc1ccccc1[C@@H]1CC(=O)Oc2cc(=O)c3c(O)cc(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096114630 569733677 /nfs/dbraw/zinc/73/36/77/569733677.db2.gz HRQRAFCZQVOBCG-INIZCTEOSA-N 0 1 474.465 4.805 50 10 biogenic JJCAMN O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c1c2[C@@H](c2ccc(F)c(F)c2F)CC(=O)O1 ZINC000096117524 569735777 /nfs/dbraw/zinc/73/57/77/569735777.db2.gz GLDACDMBZVXPOM-GFCCVEGCSA-N 0 1 454.356 4.730 50 10 JJCAMN COC(=O)C[C@H](c1ccc2ncccc2c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221168 569738673 /nfs/dbraw/zinc/73/86/73/569738673.db2.gz FYBGGLUFACHTSZ-GOSISDBHSA-N 0 1 483.476 4.820 50 10 biogenic JJCAMN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@@H](c1cccc3cccnc31)CC(=O)O2 ZINC000096222453 569739562 /nfs/dbraw/zinc/73/95/62/569739562.db2.gz DKYHDVPTDHJQSM-MRXNPFEDSA-N 0 1 467.433 4.566 50 10 biogenic JJCAMN COc1ccc(-n2c(C)c(C(=O)c3cc(OC)ccc3OC)c3c2ccc([O-])c3C[NH+](C)C)cc1 ZINC000096568888 569741455 /nfs/dbraw/zinc/74/14/55/569741455.db2.gz FTDZAKDFTHOSQD-UHFFFAOYSA-N 0 1 474.557 4.963 50 10 JJCAMN Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=Nc1nnc(-c2ccccc2)s1 ZINC000100552422 569764344 /nfs/dbraw/zinc/76/43/44/569764344.db2.gz LBCXUYFTGPFRGQ-WJDWOHSUSA-N 0 1 487.326 4.528 50 10 JJCAMN CCOc1cc(N2CCOCC2)c(OCC)cc1N=N[C@@H](C(C)=O)C(=O)Nc1ccccc1Cl ZINC000102297138 569812136 /nfs/dbraw/zinc/81/21/36/569812136.db2.gz FPAXNWFJVNFOCM-JPUYLNEOSA-N 0 1 488.972 4.654 50 10 JJCAMN Cc1cc(-c2ccc(/C=C3/C(=O)NC(=O)N(C4CCCCC4)C3=O)o2)ccc1Br ZINC000001088468 194021796 /nfs/dbraw/zinc/02/17/96/194021796.db2.gz XUBOKCMYWMEKBH-ATVHPVEESA-N 0 1 457.324 4.812 50 10 JJCAMN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000001192390 194066190 /nfs/dbraw/zinc/06/61/90/194066190.db2.gz QIBAIFCRUICZRQ-JYRVWZFOSA-N 0 1 470.552 4.979 50 10 JJCAMN COc1ccc2ccc(OC)c(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4Cl)C3=O)c2c1 ZINC000002972882 194189431 /nfs/dbraw/zinc/18/94/31/194189431.db2.gz UMXFTHYYYFHCNU-LFIBNONCSA-N 0 1 487.364 4.995 50 10 JJCAMN O=S(=O)(Nc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1)c1ccc(F)cc1 ZINC000012605740 195051222 /nfs/dbraw/zinc/05/12/22/195051222.db2.gz REABVWYNWTXJBU-UHFFFAOYSA-N 0 1 475.350 4.734 50 10 JJCAMN CCN(CC)c1ccc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)c(OC(C)C)c1 ZINC000033291452 520880443 /nfs/dbraw/zinc/88/04/43/520880443.db2.gz FKGLRISPWBXIPW-DEDYPNTBSA-N 0 1 472.383 4.544 50 10 JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3F)C2=O)ccc1OCc1ccccc1Cl ZINC000012419522 521963914 /nfs/dbraw/zinc/96/39/14/521963914.db2.gz UQLYWSDUMHKLLF-SFQUDFHCSA-N 0 1 452.869 4.528 50 10 JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1C ZINC000000640721 553723462 /nfs/dbraw/zinc/72/34/62/553723462.db2.gz WQQSEGUFQCEWGY-UDWIEESQSA-N 0 1 493.357 4.807 50 10 JJCAMN Cc1ccc(COc2ccc(Br)cc2/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000000640864 553723758 /nfs/dbraw/zinc/72/37/58/553723758.db2.gz NRBRBYVBOMTWGN-KGENOOAVSA-N 0 1 463.331 4.798 50 10 JJCAMN Cc1ccc(C2=NC(=O)/C(=C/c3cc(Br)c(O)c(O)c3Br)S2)cc1 ZINC000000868343 553807503 /nfs/dbraw/zinc/80/75/03/553807503.db2.gz MTTVIEULRKSDBO-GHXNOFRVSA-N 0 1 469.154 4.992 50 10 JJCAMN Cc1ccc(S(=O)(=O)Nc2cc3c(cc2C(=O)c2ccccc2Br)OCCO3)cc1 ZINC000001160828 553919597 /nfs/dbraw/zinc/91/95/97/553919597.db2.gz MRRIXKRXFVCLSI-UHFFFAOYSA-N 0 1 488.359 4.561 50 10 JJCAMN COc1cccc2cc(-c3cc(=O)oc4c3ccc([O-])c4C[N@@H+](C)Cc3ccccc3)c(=O)oc21 ZINC000002127678 554058850 /nfs/dbraw/zinc/05/88/50/554058850.db2.gz OJQZLSUBLSTPND-UHFFFAOYSA-N 0 1 469.493 4.913 50 10 biogenic JJCAMN Cc1cccc(N2C(=O)/C(=C/c3cccn3-c3ccc(Br)cc3)C(=O)NC2=S)c1C ZINC000002156222 554072521 /nfs/dbraw/zinc/07/25/21/554072521.db2.gz MWWOKYIQQASZQE-CPNJWEJPSA-N 0 1 480.387 4.688 50 10 JJCAMN O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1 ZINC000002158876 554073791 /nfs/dbraw/zinc/07/37/91/554073791.db2.gz HNBWFUNMYNCGCR-LDADJPATSA-N 0 1 486.778 4.725 50 10 JJCAMN CCOc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=O)NC2=S)cc1 ZINC000002268889 554125890 /nfs/dbraw/zinc/12/58/90/554125890.db2.gz MORZMSLCFPCUOT-CPNJWEJPSA-N 0 1 463.471 4.925 50 10 JJCAMN CC(C)c1ccc(S(=O)(=O)Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)cc1 ZINC000008439256 554590654 /nfs/dbraw/zinc/59/06/54/554590654.db2.gz MSJXYZAUYFEKBW-UHFFFAOYSA-N 0 1 458.539 4.674 50 10 JJCAMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000008450459 554596410 /nfs/dbraw/zinc/59/64/10/554596410.db2.gz BAOXLOBYGHEPOF-HZHRSRAPSA-N 0 1 466.566 4.782 50 10 JJCAMN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Br)c2O)N3)C1 ZINC000008921400 554818352 /nfs/dbraw/zinc/81/83/52/554818352.db2.gz JQYFJKIZPOJAPT-OAHLLOKOSA-N 0 1 486.775 4.813 50 10 JJCAMN CCOc1cc(Br)cc([C@@H]2Nc3sc4c(c3C(=O)N2)CCN(C(C)C)C4)c1O ZINC000008922847 554819810 /nfs/dbraw/zinc/81/98/10/554819810.db2.gz ZJSLUNOSNPSMRC-SFHVURJKSA-N 0 1 466.401 4.810 50 10 JJCAMN CCOc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C(=O)NC2=S)c1 ZINC000009065686 554885313 /nfs/dbraw/zinc/88/53/13/554885313.db2.gz QXNNSBOSHDRNKI-ATVHPVEESA-N 0 1 497.916 4.738 50 10 JJCAMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000009111493 554898791 /nfs/dbraw/zinc/89/87/91/554898791.db2.gz AUUDDWVZDAEEDM-XQNSMLJCSA-N 0 1 471.557 4.610 50 10 JJCAMN COc1cccc(N2C(=O)/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C(=O)NC2=S)c1 ZINC000009334980 555102167 /nfs/dbraw/zinc/10/21/67/555102167.db2.gz COJVVUWAYOCKDI-UCQKPKSFSA-N 0 1 467.550 4.530 50 10 JJCAMN Cc1ccccc1N1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)NC1=S ZINC000009339660 555108200 /nfs/dbraw/zinc/10/82/00/555108200.db2.gz OEZSEWRRFBJOJS-JCMHNJIXSA-N 0 1 451.551 4.829 50 10 JJCAMN O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C\c1cn(Cc2ccccc2)c2ccccc12 ZINC000009353339 555117869 /nfs/dbraw/zinc/11/78/69/555117869.db2.gz WGVRSOQZOKDYNN-JLPGSUDCSA-N 0 1 467.500 4.533 50 10 JJCAMN CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000013778560 555617752 /nfs/dbraw/zinc/61/77/52/555617752.db2.gz ATAIQLAAFSDANW-BIYCFNCWSA-N 0 1 465.638 4.848 50 10 biogenic,in-vitro JJCAMN CCOc1ccc(N2C(=O)/C(=C\c3ccc(Sc4ccccc4)o3)C(=O)NC2=S)cc1 ZINC000013801855 555621766 /nfs/dbraw/zinc/62/17/66/555621766.db2.gz LAECDPDUSBMBOV-RGEXLXHISA-N 0 1 450.541 4.661 50 10 JJCAMN CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=C1C(=O)N(c2ccc(F)cc2)N=C1CCC ZINC000013896949 555644238 /nfs/dbraw/zinc/64/42/38/555644238.db2.gz OPMINFFMPJJRIE-RCCKNPSSSA-N 0 1 450.489 4.983 50 10 JJCAMN Cc1ccc(Cn2cc(/C=C3/C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000015012838 555854739 /nfs/dbraw/zinc/85/47/39/555854739.db2.gz DTGWGPWVNAIYEY-UCQKPKSFSA-N 0 1 469.541 4.968 50 10 JJCAMN Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C(=O)NC2=S)cc1 ZINC000022130588 555879795 /nfs/dbraw/zinc/87/97/95/555879795.db2.gz NOAJXYJQXDUMJS-GZTJUZNOSA-N 0 1 467.890 4.648 50 10 JJCAMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12 ZINC000015799974 556008416 /nfs/dbraw/zinc/00/84/16/556008416.db2.gz ZNBMWPYADCBZSN-MTJSOVHGSA-N 0 1 459.889 4.598 50 10 JJCAMN CCOc1ccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1 ZINC000017307601 556255306 /nfs/dbraw/zinc/25/53/06/556255306.db2.gz KOQYPSNSXBVMAJ-MUUNZHRXSA-N 0 1 457.618 4.610 50 10 JJCAMN COc1cc(-c2c3oc4c(ccc(O)c4O)c3nc3c2c(=O)[nH]n3C2CCCC2)cc(OC)c1O ZINC000085877289 569716082 /nfs/dbraw/zinc/71/60/82/569716082.db2.gz SNYHLYQZZQUQBR-UHFFFAOYSA-N 0 1 477.473 4.540 50 10 biogenic JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCCSCc1ccc(C)cc1 ZINC000096191239 569737196 /nfs/dbraw/zinc/73/71/96/569737196.db2.gz KDPUWPNEVNFONG-XQNSMLJCSA-N 0 1 474.582 4.777 50 10 JJCAMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCCOc1ccc(C)cc1C ZINC000096556971 569740901 /nfs/dbraw/zinc/74/09/01/569740901.db2.gz YVGDZMZXUHJQJW-QJOMJCCJSA-N 0 1 472.541 4.621 50 10 JJCAMN CCOC(=O)c1sc(N=Cc2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)c(C(=O)OCC)c1C ZINC000101112534 569783268 /nfs/dbraw/zinc/78/32/68/569783268.db2.gz GHIGOZGVGGGOSW-LFIBNONCSA-N 0 1 475.954 4.782 50 10 JJCAMN CN(C)c1ccc([C@@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccc(Cl)cc2)cc1 ZINC000102754775 569821089 /nfs/dbraw/zinc/82/10/89/569821089.db2.gz HTWFYLIVGNAONG-DNVJHFABSA-N 0 1 465.912 4.596 50 10 JJCAMN Oc1ccc2c3nc4n[nH]cc4c(-c4cc(Br)cc5c4OCOC5)c3oc2c1O ZINC000218429819 569883322 /nfs/dbraw/zinc/88/33/22/569883322.db2.gz AYJZDHCJDZDEOT-UHFFFAOYSA-N 0 1 454.236 4.565 50 10 JJCAMN Cc1cc(Br)ccc1N1C(=O)C(=Cc2ccc(N3CCCC3)o2)C(=O)NC1=S ZINC000001101004 194024353 /nfs/dbraw/zinc/02/43/53/194024353.db2.gz LPWDIFGBWAZAOA-RVDMUPIBSA-N 0 1 460.353 4.622 50 10 JJCAMN CCOC(=O)c1oc2c(ccc([O-])c2C[N@H+]2CCCC[C@@H]2C)c(=O)c1-c1ccccc1OC ZINC000003653082 194350604 /nfs/dbraw/zinc/35/06/04/194350604.db2.gz AHAMJFDXCYCFOQ-INIZCTEOSA-N 0 1 451.519 4.725 50 10 biogenic JJCAMN O=c1cccc2n1C[C@@H]1C[C@H]2C[N@@H+](Cc2c([O-])ccc3cc(-c4nc5ccccc5s4)c(=O)oc32)C1 ZINC000004482555 194390923 /nfs/dbraw/zinc/39/09/23/194390923.db2.gz FFGRSZWHMCBZIX-AEFFLSMTSA-N 0 1 497.576 4.556 50 10 JJCAMN COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000012868180 195162381 /nfs/dbraw/zinc/16/23/81/195162381.db2.gz FLOKXUKDTCBLNH-DEDYPNTBSA-N 0 1 468.937 4.722 50 10 JJCAMN CN(C)c1ccc([C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCN(CCO)CC2)cc1 ZINC000021486717 195302871 /nfs/dbraw/zinc/30/28/71/195302871.db2.gz ZEFVLIDAULRUJN-SANMLTNESA-N 0 1 467.698 4.753 50 10 JJCAMN COc1ccc(N2CCN(c3c(C(=O)c4ccccc4)cnc4cc(OC)c(OC)cc43)CC2)cc1 ZINC000021522528 195303617 /nfs/dbraw/zinc/30/36/17/195303617.db2.gz BULBUJILKJIFAC-UHFFFAOYSA-N 0 1 483.568 4.818 50 10 JJCAMN Cc1ccccc1N1Oc2c(O)n(-c3ccc(Cl)cc3)c(O)c2[C@@H]1c1ccc(N(C)C)cc1 ZINC000102862061 130333415 /nfs/dbraw/zinc/33/34/15/130333415.db2.gz JUCJQPXQYLYHBW-HJOGWXRNSA-N 0 1 461.949 4.766 50 10 JJCAMN Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000102862061 130333418 /nfs/dbraw/zinc/33/34/18/130333418.db2.gz JUCJQPXQYLYHBW-HJOGWXRNSA-N 0 1 461.949 4.766 50 10 JJCAMN COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(c4ccc(OC)cc4)C3=O)c2C)cc1 ZINC000001161637 521931223 /nfs/dbraw/zinc/93/12/23/521931223.db2.gz OKCPVUIKMDOLPV-HYARGMPZSA-N 0 1 489.553 4.561 50 10 JJCAMN COCCn1c(C)cc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c1C ZINC000033423812 522058818 /nfs/dbraw/zinc/05/88/18/522058818.db2.gz ISBIWNOZODGWKT-GXDHUFHOSA-N 0 1 452.363 4.730 50 10 JJCAMN CN(C)c1ccc(-n2cccc2C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000033333135 522127206 /nfs/dbraw/zinc/12/72/06/522127206.db2.gz WMMSFWJVKVXICM-ZHZULCJRSA-N 0 1 495.402 4.977 50 10 JJCAMN COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C(=O)NC2=S)cc1 ZINC000001204465 524382783 /nfs/dbraw/zinc/38/27/83/524382783.db2.gz HAEGUWWSAALBBL-CIAFOILYSA-N 0 1 476.514 4.683 50 10 JJCAMN COc1ccc(O)c(CN2CCOc3c(cc(-c4ccccc4C)cc3O[C@@H]3CCOC3)C2)c1 ZINC000014882546 524747807 /nfs/dbraw/zinc/74/78/07/524747807.db2.gz ZBBNYTMURYAMMG-XMMPIXPASA-N 0 1 461.558 4.939 50 10 JJCAMN Cc1ccc(N2NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)OC(C)C)cc4)o3)C2=O)cc1Cl ZINC000033334152 524988338 /nfs/dbraw/zinc/98/83/38/524988338.db2.gz NQYZSEQVRUQNIZ-DEDYPNTBSA-N 0 1 464.905 4.935 50 10 JJCAMN Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)OC(C)C)cc4)o3)C2=O)cc1Cl ZINC000008426190 524988540 /nfs/dbraw/zinc/98/85/40/524988540.db2.gz NQYZSEQVRUQNIZ-MOSHPQCFSA-N 0 1 464.905 4.935 50 10 JJCAMN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C(O)c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000043726956 525511642 /nfs/dbraw/zinc/51/16/42/525511642.db2.gz CIQOCJARJXPGFH-QPPCPWFDSA-N 0 1 498.966 4.911 50 10 JJCAMN O=C1NC(=S)N(c2ccccc2Cl)C(=O)C1=Cc1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000001152639 526942909 /nfs/dbraw/zinc/94/29/09/526942909.db2.gz QINPXDCSPRVFKM-FOWTUZBSSA-N 0 1 452.879 4.711 50 10 JJCAMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000000849741 553797678 /nfs/dbraw/zinc/79/76/78/553797678.db2.gz RZRYTFDDUNEIHW-UDWIEESQSA-N 0 1 498.377 4.827 50 10 JJCAMN Cc1cc(C)cc(OCCCn2cc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)c1 ZINC000002225223 554102996 /nfs/dbraw/zinc/10/29/96/554102996.db2.gz KUQYGUMGJJHLKA-XYGWBWBKSA-N 0 1 497.551 4.982 50 10 JJCAMN COc1ccc(OC)c(N2C(=O)C(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)NC2=S)c1 ZINC000002234263 554106974 /nfs/dbraw/zinc/10/69/74/554106974.db2.gz BUJSAMFUZQZADQ-NDENLUEZSA-N 0 1 479.533 4.922 50 10 JJCAMN CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCCOc1ccccc1Cl ZINC000008407927 554577162 /nfs/dbraw/zinc/57/71/62/554577162.db2.gz FZIDMUAKBSELSN-CAPFRKAQSA-N 0 1 478.932 4.658 50 10 JJCAMN Cc1ccc(OCCCOc2ccc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)cc2)cc1C ZINC000008738785 554640299 /nfs/dbraw/zinc/64/02/99/554640299.db2.gz MSZXYSMSXCTPCA-LFVJCYFKSA-N 0 1 474.513 4.611 50 10 JJCAMN COc1ccccc1OCCCn1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000009011720 554864350 /nfs/dbraw/zinc/86/43/50/554864350.db2.gz VCINFJJKSXGZLV-CJLVFECKSA-N 0 1 499.523 4.578 50 10 JJCAMN CCc1ccccc1N1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)NC1=S ZINC000009311350 555087768 /nfs/dbraw/zinc/08/77/68/555087768.db2.gz BIDVJTJUJCYITF-ATVHPVEESA-N 0 1 481.917 4.902 50 10 JJCAMN CCOc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C(=O)NC2=S)c1 ZINC000009354881 555119416 /nfs/dbraw/zinc/11/94/16/555119416.db2.gz DHRVJJKYYNQIFZ-PDGQHHTCSA-N 0 1 497.916 4.738 50 10 JJCAMN COc1ccc(-c2nc3ccccc3c(NCCN3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000009527043 555320728 /nfs/dbraw/zinc/32/07/28/555320728.db2.gz DWGUANVNSLIYHX-UHFFFAOYSA-N 0 1 469.589 4.548 50 10 JJCAMN Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1cc(Cl)cc(Cl)c1 ZINC000013551142 555491851 /nfs/dbraw/zinc/49/18/51/555491851.db2.gz WVBLJRAWJGSCSO-FBCYGCLPSA-N 0 1 458.301 4.656 50 10 JJCAMN COc1cc(C=C2C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1 ZINC000013775618 555616150 /nfs/dbraw/zinc/61/61/50/555616150.db2.gz WXPVFOAOLUMTAN-FYJGNVAPSA-N 0 1 460.461 4.916 50 10 JJCAMN CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccc(OC)cc4)C3=O)o2)cc1 ZINC000013810255 555625459 /nfs/dbraw/zinc/62/54/59/555625459.db2.gz KUXNQOYZRJQQIY-ZHZULCJRSA-N 0 1 476.510 4.804 50 10 JJCAMN COc1ccc(N2CCN(C[C@@H](O)COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1 ZINC000020110081 555646011 /nfs/dbraw/zinc/64/60/11/555646011.db2.gz PUECVCSPYSIXSA-KNSFSRGUSA-N 0 1 476.661 4.725 50 10 JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1F ZINC000013940767 555651784 /nfs/dbraw/zinc/65/17/84/555651784.db2.gz YRIVPYCFXAMUQU-WOJGMQOQSA-N 0 1 452.869 4.528 50 10 JJCAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCCCOc1ccc(Cl)cc1 ZINC000013942507 555653649 /nfs/dbraw/zinc/65/36/49/555653649.db2.gz JINZIJUNQMGUIU-JWGURIENSA-N 0 1 478.932 4.658 50 10 JJCAMN CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCc1ccccc1 ZINC000012363050 555958606 /nfs/dbraw/zinc/95/86/06/555958606.db2.gz NFAJDJVUJDMEHJ-JCMHNJIXSA-N 0 1 488.565 4.504 50 10 JJCAMN Cc1ccc(N(C2CCN(Cc3ccc(N(C)C)cc3)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000034683766 569644640 /nfs/dbraw/zinc/64/46/40/569644640.db2.gz QASUTTPUVDGGEU-UHFFFAOYSA-N 0 1 463.647 4.921 50 10 JJCAMN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@H](c1cccc(OC(F)F)c1)CC(=O)O2 ZINC000096118124 569735934 /nfs/dbraw/zinc/73/59/34/569735934.db2.gz HKYQMFKEVAUOCL-AWEZNQCLSA-N 0 1 482.391 4.619 50 10 JJCAMN COC(=O)C[C@@H](C1=Cc2ccccc2OC1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096220932 569738613 /nfs/dbraw/zinc/73/86/13/569738613.db2.gz ZRESDDGKBKRJFQ-SFHVURJKSA-N 0 1 486.476 4.700 50 10 biogenic JJCAMN COC(=O)C[C@@H](c1ccnc2ccccc21)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221321 569738756 /nfs/dbraw/zinc/73/87/56/569738756.db2.gz VHEDHNVYYZPHLV-SFHVURJKSA-N 0 1 483.476 4.820 50 10 biogenic JJCAMN COC(=O)c1cc(-c2ccc(/C=C3\C(=O)NN(c4ccc(C)c(Cl)c4)C3=O)o2)ccc1Cl ZINC000207341929 569874760 /nfs/dbraw/zinc/87/47/60/569874760.db2.gz YSKDISQJNFZHST-GZTJUZNOSA-N 0 1 471.296 4.810 50 10 JJCAMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(CCOc2ccccc2Cl)c2ccccc12 ZINC000001088463 194021768 /nfs/dbraw/zinc/02/17/68/194021768.db2.gz XQAYGQIAGUHECP-ZHZULCJRSA-N 0 1 489.915 4.629 50 10 JJCAMN CCOC(=O)c1oc2c(ccc([O-])c2C[N@H+]2CCC[C@@H](C)C2)c(=O)c1-c1ccc(OC)cc1 ZINC000003653074 194350614 /nfs/dbraw/zinc/35/06/14/194350614.db2.gz QQTWWOQRDDRKSV-MRXNPFEDSA-N 0 1 451.519 4.583 50 10 biogenic JJCAMN Cc1ccccc1N1Oc2c(O)n(-c3cccc(Cl)c3)c(O)c2[C@@H]1c1ccc(N(C)C)cc1 ZINC000102862068 130333339 /nfs/dbraw/zinc/33/33/39/130333339.db2.gz FRDITJHYSUICSB-HJOGWXRNSA-N 0 1 461.949 4.766 50 10 JJCAMN Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000102862068 130333342 /nfs/dbraw/zinc/33/33/42/130333342.db2.gz FRDITJHYSUICSB-HJOGWXRNSA-N 0 1 461.949 4.766 50 10 JJCAMN CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CC[NH+](Cc1cc(Cl)ccc1[O-])CC2 ZINC000014743413 519652375 /nfs/dbraw/zinc/65/23/75/519652375.db2.gz LNIKSSHXVHQNFZ-UHFFFAOYSA-N 0 1 499.055 4.718 50 10 JJCAMN Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(OC(C)C)c(Br)c3)C(=O)NC2=S)c1 ZINC000001160715 524411235 /nfs/dbraw/zinc/41/12/35/524411235.db2.gz SHSVTGNPGKCPIA-LICLKQGHSA-N 0 1 473.392 4.684 50 10 JJCAMN Cc1ccc(OCCn2cc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1C ZINC000016183093 525427892 /nfs/dbraw/zinc/42/78/92/525427892.db2.gz SEFZSYRJRQXEEQ-IWIPYMOSSA-N 0 1 483.524 4.592 50 10 JJCAMN COc1cccc(NC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)c1OC ZINC000022419217 526190793 /nfs/dbraw/zinc/19/07/93/526190793.db2.gz UAIWICGMIXVYKD-RUZDIDTESA-N 0 1 474.605 4.691 50 10 JJCAMN O=C1/C(=C\c2ccco2)SC(=S)N1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000020494769 526947949 /nfs/dbraw/zinc/94/79/49/526947949.db2.gz ZEZULCRDTYLZFK-PTGBLXJZSA-N 0 1 475.639 4.846 50 10 JJCAMN Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1C1CCCC1 ZINC000000654594 553735343 /nfs/dbraw/zinc/73/53/43/553735343.db2.gz RRNOJVJBIUXOKE-UNOMPAQXSA-N 0 1 472.408 4.814 50 10 JJCAMN COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1F ZINC000000657484 553737079 /nfs/dbraw/zinc/73/70/79/553737079.db2.gz LACCXZXZCISONE-WQRHYEAKSA-N 0 1 496.947 4.898 50 10 JJCAMN Cc1ccc(S(=O)(=O)Nc2cc(NS(=O)(=O)c3ccc(C)cc3)c3ccccc3c2O)cc1 ZINC000000948872 553879883 /nfs/dbraw/zinc/87/98/83/553879883.db2.gz TXRGUYNHCZZWED-UHFFFAOYSA-N 0 1 482.583 4.764 50 10 JJCAMN Cc1cccc(OCCCn2cc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)c1 ZINC000002224168 554102411 /nfs/dbraw/zinc/10/24/11/554102411.db2.gz VTZATYUREWBBNL-JLPGSUDCSA-N 0 1 483.524 4.674 50 10 JJCAMN COc1ccc(N2C(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C(=O)NC2=S)cc1 ZINC000002279146 554130228 /nfs/dbraw/zinc/13/02/28/554130228.db2.gz KXCUHYAVWNZYHS-XDHOZWIPSA-N 0 1 463.471 4.843 50 10 JJCAMN COc1ccc(N2C(=O)C(=Cc3ccc(OCc4ccccc4)c(OC)c3)C(=O)NC2=S)cc1 ZINC000002873456 554396839 /nfs/dbraw/zinc/39/68/39/554396839.db2.gz FGVIZCMJKVQWKB-KGENOOAVSA-N 0 1 474.538 4.954 50 10 JJCAMN COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)cc1 ZINC000008496765 554600900 /nfs/dbraw/zinc/60/09/00/554600900.db2.gz SGTLBBVLRMOLRU-WJDWOHSUSA-N 0 1 457.269 4.501 50 10 JJCAMN CN1CCN(c2ccc(/C=C3\N=C(SCc4ccc(Cl)c(Cl)c4)NC3=O)cc2)CC1 ZINC000008762112 554661687 /nfs/dbraw/zinc/66/16/87/554661687.db2.gz HGWSBFOWHQVQBG-MOSHPQCFSA-N 0 1 461.418 4.505 50 10 JJCAMN COC(=O)c1ccccc1-n1c(C)cc(C=C2C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)c1C ZINC000009010052 554863473 /nfs/dbraw/zinc/86/34/73/554863473.db2.gz CVERZSUEQAHSHD-KGENOOAVSA-N 0 1 489.553 4.561 50 10 JJCAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCCSc1ccc(C)cc1 ZINC000013552176 555492487 /nfs/dbraw/zinc/49/24/87/555492487.db2.gz HJEMEBYLGQZGIG-JWGURIENSA-N 0 1 460.555 4.636 50 10 JJCAMN CCc1ccc(OCCCn2cc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000013688147 555581442 /nfs/dbraw/zinc/58/14/42/555581442.db2.gz DVPMGHGYKRXBQD-UQQQWYQISA-N 0 1 497.551 4.928 50 10 JJCAMN CC(C)(C)c1ccc(OCCOc2ccc(/C=C3/C(=O)NN(c4ccccc4)C3=O)cc2)cc1 ZINC000013897368 555644528 /nfs/dbraw/zinc/64/45/28/555644528.db2.gz HYRPNEBHVZMXKI-PLRJNAJWSA-N 0 1 456.542 4.903 50 10 JJCAMN COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)cc1OCc1ccccc1 ZINC000015013427 555855116 /nfs/dbraw/zinc/85/51/16/555855116.db2.gz VFIZSVKOCVMIJX-STZFKDTASA-N 0 1 472.566 4.722 50 10 JJCAMN COc1ccc(N2CCN(CCCNC(=O)c3ccc(-n4ccc5ccccc54)s3)CC2)cc1 ZINC000015732320 555976700 /nfs/dbraw/zinc/97/67/00/555976700.db2.gz YPIKDQQCGANATL-UHFFFAOYSA-N 0 1 474.630 4.643 50 10 JJCAMN CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccccc3O)ccc2Cl)cc1 ZINC000012526360 555994703 /nfs/dbraw/zinc/99/47/03/555994703.db2.gz JNQFDUVDHCLQJX-OAHLLOKOSA-N 0 1 474.966 4.736 50 10 JJCAMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000015799951 556008398 /nfs/dbraw/zinc/00/83/98/556008398.db2.gz SCQUBMCIQPMHEO-GZTJUZNOSA-N 0 1 471.307 4.680 50 10 JJCAMN Cc1cccc(N2CC[NH+](Cc3cc(Br)cc(Br)c3[O-])CC2)c1C ZINC000023281554 556037936 /nfs/dbraw/zinc/03/79/36/556037936.db2.gz KCVQGZBZRGTVCF-UHFFFAOYSA-N 0 1 454.206 4.856 50 10 JJCAMN CCOc1cccc(N2C(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)NC2=S)c1 ZINC000017058740 556214773 /nfs/dbraw/zinc/21/47/73/556214773.db2.gz JSRMMFQHUYGHMB-UYRXBGFRSA-N 0 1 463.471 4.925 50 10 JJCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000027532440 556292835 /nfs/dbraw/zinc/29/28/35/556292835.db2.gz HFICYOGTGWURLT-UHFFFAOYSA-N 0 1 479.714 4.670 50 10 JJCAMN CCOC(=O)C(=C(C)NCc1ccccc1)c1c(O)cc(Br)c(O)c1Br ZINC000019707229 556360991 /nfs/dbraw/zinc/36/09/91/556360991.db2.gz DQJTVJPRMLVSTP-PTNGSMBKSA-N 0 1 485.172 4.707 50 10 JJCAMN CCOc1cccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C)c(C)c4)c3C)C(=O)NC2=S)c1 ZINC000008441013 569590179 /nfs/dbraw/zinc/59/01/79/569590179.db2.gz VGTWSQSVHGNHLV-ZVHZXABRSA-N 0 1 473.598 4.941 50 10 JJCAMN CN(C)c1ccc(CN2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000034683702 569644414 /nfs/dbraw/zinc/64/44/14/569644414.db2.gz BZIUEEZUQIVAIV-UHFFFAOYSA-N 0 1 485.600 4.891 50 10 JJCAMN Cc1ccc(S(=O)(=O)N(c2ccccc2)C2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034683656 569644499 /nfs/dbraw/zinc/64/44/99/569644499.db2.gz YKSOHRDKNSTPBP-UHFFFAOYSA-N 0 1 463.647 4.921 50 10 JJCAMN O=C1C[C@@H](c2cccc3cccnc32)c2c(c(O)c(=O)c3c(O)cc(-c4ccccc4)oc2-3)O1 ZINC000096114984 569733998 /nfs/dbraw/zinc/73/39/98/569733998.db2.gz PXUGWAPUWKNQHT-KRWDZBQOSA-N 0 1 451.434 4.860 50 10 biogenic JJCAMN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@H](c1ccccc1Br)CC(=O)O2 ZINC000096115313 569734183 /nfs/dbraw/zinc/73/41/83/569734183.db2.gz BDDZRYXCXVYRSR-ZDUSSCGKSA-N 0 1 495.281 4.780 50 10 biogenic JJCAMN Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=Nc1nnc(-c2ccccc2)s1 ZINC000101114478 569783450 /nfs/dbraw/zinc/78/34/50/569783450.db2.gz LBCXUYFTGPFRGQ-LFIBNONCSA-N 0 1 487.326 4.528 50 10 JJCAMN CCOc1cc(N2CCOCC2)c(OCC)cc1N=N[C@H](C(C)=O)C(=O)Nc1ccccc1Cl ZINC000102297134 569812226 /nfs/dbraw/zinc/81/22/26/569812226.db2.gz FPAXNWFJVNFOCM-SNSKHAEWSA-N 0 1 488.972 4.654 50 10 JJCAMN COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3O)[C@H]2C1=O ZINC000102761219 569822029 /nfs/dbraw/zinc/82/20/29/569822029.db2.gz YRJJLAGRSUMRBJ-RZUBCFFCSA-N 0 1 485.323 4.759 50 10 JJCAMN Cc1ccc(S(=O)(=O)c2c(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c(C)cc2O)cc1 ZINC000001062688 194012701 /nfs/dbraw/zinc/01/27/01/194012701.db2.gz NKPKFCWKSRJYIE-UHFFFAOYSA-N 0 1 465.980 4.604 50 10 aggregator JJCAMN COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)cc(C(C)C)c2O)cc1 ZINC000003620712 194342032 /nfs/dbraw/zinc/34/20/32/194342032.db2.gz YYCWCDCZBCISSC-UHFFFAOYSA-N 0 1 496.006 4.811 50 10 JJCAMN CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c(OCC)c1 ZINC000001184260 520849695 /nfs/dbraw/zinc/84/96/95/520849695.db2.gz FQSQESLDDOOAAS-GXDHUFHOSA-N 0 1 465.358 4.622 50 10 JJCAMN COC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccccc4F)C3=O)o2)cc1 ZINC000001184236 521924254 /nfs/dbraw/zinc/92/42/54/521924254.db2.gz MDNSMJLEPUEFRJ-FOWTUZBSSA-N 0 1 450.447 4.544 50 10 JJCAMN COc1cc(NC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc(OC)c1 ZINC000022419199 522696241 /nfs/dbraw/zinc/69/62/41/522696241.db2.gz WNLXKJBLBAFHRR-HHHXNRCGSA-N 0 1 474.605 4.691 50 10 JJCAMN COc1ccc(-c2c(C)oc3c(ccc([O-])c3C[NH+]3CCN(c4ccc(OC)cc4)CC3)c2=O)cc1 ZINC000041585805 523079332 /nfs/dbraw/zinc/07/93/32/523079332.db2.gz XITTZCICHTVWIR-UHFFFAOYSA-N 0 1 486.568 4.813 50 10 JJCAMN Cc1cc(N2CCCC2)ccc1/C=C1/C(=O)NC(=S)N(c2ccc(Cl)cc2Cl)C1=O ZINC000016282060 525058697 /nfs/dbraw/zinc/05/86/97/525058697.db2.gz OMCARBNRSQPWJU-BOPFTXTBSA-N 0 1 460.386 4.733 50 10 JJCAMN O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2cccc(F)c2)o1 ZINC000001161030 527055918 /nfs/dbraw/zinc/05/59/18/527055918.db2.gz DXXVEKVHJJNPEX-GZTJUZNOSA-N 0 1 471.307 4.680 50 10 JJCAMN O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000009259423 527056833 /nfs/dbraw/zinc/05/68/33/527056833.db2.gz CLGMQLLVHAOORG-RVDMUPIBSA-N 0 1 480.958 4.792 50 10 JJCAMN Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1 ZINC000000997101 553897912 /nfs/dbraw/zinc/89/79/12/553897912.db2.gz UXGAJHKGYFBERI-UHFFFAOYSA-N 0 1 471.387 4.903 50 10 JJCAMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OCc1ccccc1 ZINC000001150303 553916701 /nfs/dbraw/zinc/91/67/01/553916701.db2.gz GJMSMRDJHZHBLM-HYARGMPZSA-N 0 1 472.566 4.722 50 10 JJCAMN Cc1cccc(OCCCn2cc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)c1C ZINC000002223477 554102216 /nfs/dbraw/zinc/10/22/16/554102216.db2.gz IEOPFQKVGUHEFN-JLPGSUDCSA-N 0 1 497.551 4.982 50 10 JJCAMN COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)[C@@H](C(=O)c2ccc(C)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000008918600 554815375 /nfs/dbraw/zinc/81/53/75/554815375.db2.gz TTXBHBPHACKKMI-UUROJUAVSA-N 0 1 478.548 4.566 50 10 biogenic JJCAMN CCOc1cc(Br)cc([C@H]2Nc3sc4c(c3C(=O)N2)CCN(C(C)C)C4)c1O ZINC000008922850 554819823 /nfs/dbraw/zinc/81/98/23/554819823.db2.gz ZJSLUNOSNPSMRC-GOSISDBHSA-N 0 1 466.401 4.810 50 10 JJCAMN COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(=C(O)c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000009281925 555051646 /nfs/dbraw/zinc/05/16/46/555051646.db2.gz CIQOCJARJXPGFH-GFQWBHFJSA-N 0 1 498.966 4.911 50 10 JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCc1c(F)cccc1Cl ZINC000009296623 555073505 /nfs/dbraw/zinc/07/35/05/555073505.db2.gz YLBAZGOJWGWPCD-SFQUDFHCSA-N 0 1 452.869 4.528 50 10 JJCAMN CCc1ccccc1N1C(=O)/C(=C\c2cccn2-c2ccc(Br)cc2)C(=O)NC1=S ZINC000009310100 555085491 /nfs/dbraw/zinc/08/54/91/555085491.db2.gz PGCNFBLKHXXMBR-RGEXLXHISA-N 0 1 480.387 4.634 50 10 JJCAMN COc1ccccc1N1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)NC1=S ZINC000009353363 555117900 /nfs/dbraw/zinc/11/79/00/555117900.db2.gz AIGZGLDROBKEKV-QNGOZBTKSA-N 0 1 467.550 4.530 50 10 JJCAMN COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)C(=O)NC2=S)cc1 ZINC000009470670 555253703 /nfs/dbraw/zinc/25/37/03/555253703.db2.gz MUPJWKAGTPPVKD-BKUYFWCQSA-N 0 1 465.962 4.587 50 10 JJCAMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1OCCCOc1ccc(Cl)cc1 ZINC000013940420 555650944 /nfs/dbraw/zinc/65/09/44/555650944.db2.gz FWRMTJXTKNMKNZ-JWGURIENSA-N 0 1 493.903 4.558 50 10 JJCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000015769648 555988299 /nfs/dbraw/zinc/98/82/99/555988299.db2.gz JLWSSUKYVCSRAD-JJIBRWJFSA-N 0 1 486.597 4.602 50 10 JJCAMN Cc1cc(I)cc([C@H]2Nc3sc4c(c3C(=O)N2)CCN(C(C)C)C4)c1O ZINC000015947072 556084418 /nfs/dbraw/zinc/08/44/18/556084418.db2.gz HRZXBZHYOCVJIT-QGZVFWFLSA-N 0 1 483.375 4.562 50 10 JJCAMN O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(-c2ccc(F)cc2)o1 ZINC000008461769 569591698 /nfs/dbraw/zinc/59/16/98/569591698.db2.gz ZXWRIUKFJPVVNM-BOPFTXTBSA-N 0 1 471.307 4.680 50 10 JJCAMN CC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccccc4Cl)C3=O)o2)cc1 ZINC000096190223 569737175 /nfs/dbraw/zinc/73/71/75/569737175.db2.gz YSNOEZYZGUQINB-SFQUDFHCSA-N 0 1 450.903 4.634 50 10 JJCAMN CCOC(=O)c1sc(N=Cc2c(C)[nH]n(-c3cccc(Cl)c3)c2=O)c(C(=O)OCC)c1C ZINC000100535695 569764073 /nfs/dbraw/zinc/76/40/73/569764073.db2.gz HJTKXHLTOUCHRZ-WJDWOHSUSA-N 0 1 475.954 4.782 50 10 JJCAMN COc1cccc([C@@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)c1O ZINC000102740222 569819189 /nfs/dbraw/zinc/81/91/89/569819189.db2.gz SWQASVHFACEOHY-KCZVDYSFSA-N 0 1 485.323 4.759 50 10 JJCAMN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N=Cc1c(C)[nH]n(-c2ccc(Br)cc2)c1=O ZINC000001004608 194001703 /nfs/dbraw/zinc/00/17/03/194001703.db2.gz ZIDUUSJGPCWFTB-UDWIEESQSA-N 0 1 495.337 4.878 50 10 JJCAMN COc1ccc(OCCn2cc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000001262809 194080811 /nfs/dbraw/zinc/08/08/11/194080811.db2.gz UARFNWNBJQDIFW-HAHDFKILSA-N 0 1 485.496 4.824 50 10 JJCAMN CCOC(=O)c1oc2c(ccc([O-])c2C[N@H+]2CCCC[C@H]2C)c(=O)c1-c1ccccc1OC ZINC000003653080 194350519 /nfs/dbraw/zinc/35/05/19/194350519.db2.gz AHAMJFDXCYCFOQ-MRXNPFEDSA-N 0 1 451.519 4.725 50 10 biogenic JJCAMN O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C\c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000009933367 195025228 /nfs/dbraw/zinc/02/52/28/195025228.db2.gz HHRARRALGREBDN-UYRXBGFRSA-N 0 1 466.921 4.889 50 10 JJCAMN Cc1ccccc1N1Oc2c(O)n(-c3ccc(Cl)cc3)c(O)c2[C@@H]1c1ccc(N(C)C)cc1 ZINC000102862064 130333191 /nfs/dbraw/zinc/33/31/91/130333191.db2.gz JUCJQPXQYLYHBW-SGNDLWITSA-N 0 1 461.949 4.766 50 10 JJCAMN Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000102862064 130333194 /nfs/dbraw/zinc/33/31/94/130333194.db2.gz JUCJQPXQYLYHBW-SGNDLWITSA-N 0 1 461.949 4.766 50 10 JJCAMN CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000015012284 521297592 /nfs/dbraw/zinc/29/75/92/521297592.db2.gz NMPBZOVYNFAYDU-UYRXBGFRSA-N 0 1 481.371 4.832 50 10 JJCAMN CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)NN(c4ccc(C)cc4)C3=O)o2)ccc1Cl ZINC000033286163 521422314 /nfs/dbraw/zinc/42/23/14/521422314.db2.gz UXLGAWWLUWLREP-CPNJWEJPSA-N 0 1 450.878 4.547 50 10 JJCAMN COc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000033400616 523415733 /nfs/dbraw/zinc/41/57/33/523415733.db2.gz WGEDSBDESDSLDZ-JYRVWZFOSA-N 0 1 451.729 4.783 50 10 JJCAMN COc1ccc(N2CCN(C(=O)c3cc(-c4sc(-c5cccc(C)c5)nc4C)[nH]n3)CC2)cc1 ZINC000049002320 524418416 /nfs/dbraw/zinc/41/84/16/524418416.db2.gz ATSXDPRQVOOOLS-UHFFFAOYSA-N 0 1 473.602 4.788 50 10 JJCAMN Cc1cccc(N2C(=O)/C(=C\c3cccn3-c3cccc(C(F)(F)F)c3)C(=O)NC2=S)c1 ZINC000009259363 524531229 /nfs/dbraw/zinc/53/12/29/524531229.db2.gz ASIVHRMEKDENBP-UYRXBGFRSA-N 0 1 455.461 4.636 50 10 JJCAMN Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000015012544 526092235 /nfs/dbraw/zinc/09/22/35/526092235.db2.gz DUXPRXRCQYBIAG-MTJSOVHGSA-N 0 1 466.335 4.616 50 10 JJCAMN Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000000646110 553727216 /nfs/dbraw/zinc/72/72/16/553727216.db2.gz DUXPRXRCQYBIAG-CIAFOILYSA-N 0 1 466.335 4.616 50 10 JJCAMN COc1cccc(OCCn2cc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)c1 ZINC000001266074 553938497 /nfs/dbraw/zinc/93/84/97/553938497.db2.gz AJJDUHYPDHDCSH-UCQKPKSFSA-N 0 1 485.496 4.824 50 10 JJCAMN COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc5c(c4)OCO5)c3C)C(=O)NC2=S)cc1 ZINC000002177213 554077608 /nfs/dbraw/zinc/07/76/08/554077608.db2.gz VJNQTNVBIUSCKH-RGVLZGJSSA-N 0 1 475.526 4.503 50 10 JJCAMN CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccc(OC)cc4)C3=O)o2)cc1 ZINC000002306403 554141841 /nfs/dbraw/zinc/14/18/41/554141841.db2.gz KUXNQOYZRJQQIY-XSFVSMFZSA-N 0 1 476.510 4.804 50 10 JJCAMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)c1 ZINC000002866616 554392027 /nfs/dbraw/zinc/39/20/27/554392027.db2.gz CXULTUJYCXFFAJ-UHFFFAOYSA-N 0 1 474.585 4.971 50 10 JJCAMN CCOc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C(=O)NC2=S)cc1 ZINC000002873490 554396818 /nfs/dbraw/zinc/39/68/18/554396818.db2.gz GWMHSLJKXVGTKP-CPNJWEJPSA-N 0 1 493.497 4.934 50 10 JJCAMN CC(C)(C)c1ccc(OCCn2cccc2C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000008914138 554807139 /nfs/dbraw/zinc/80/71/39/554807139.db2.gz KKMHKDUBLZLSIO-CJLVFECKSA-N 0 1 461.518 4.960 50 10 JJCAMN Cc1ccc(OCCCn2cc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1C ZINC000009076135 554887400 /nfs/dbraw/zinc/88/74/00/554887400.db2.gz UZMNVPNLAOXOMX-XYGWBWBKSA-N 0 1 497.551 4.982 50 10 JJCAMN CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000009089904 554890704 /nfs/dbraw/zinc/89/07/04/554890704.db2.gz ATAIQLAAFSDANW-KZQOYIJHSA-N 0 1 465.638 4.848 50 10 biogenic,in-vitro JJCAMN CCOc1cccc(N2C(=O)/C(=C\c3ccc(Sc4ccccc4)o3)C(=O)NC2=S)c1 ZINC000009309963 555085472 /nfs/dbraw/zinc/08/54/72/555085472.db2.gz UXLQGOVZXWOLIM-RGEXLXHISA-N 0 1 450.541 4.661 50 10 JJCAMN Cc1ccc(OCCCn2cc(/C=C3\C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1C ZINC000013569686 555507995 /nfs/dbraw/zinc/50/79/95/555507995.db2.gz UZMNVPNLAOXOMX-PCLIKHOPSA-N 0 1 497.551 4.982 50 10 JJCAMN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000013575658 555514200 /nfs/dbraw/zinc/51/42/00/555514200.db2.gz IXRYPTJEIISHGI-DHDCSXOGSA-N 0 1 464.161 4.942 50 10 JJCAMN O=C(NC1CCCC1)c1cc2cc(C3(O)CC[NH+](Cc4cc(Cl)ccc4[O-])CC3)ccc2o1 ZINC000011963649 555870272 /nfs/dbraw/zinc/87/02/72/555870272.db2.gz NOSNHHIYVNIMES-UHFFFAOYSA-N 0 1 468.981 4.948 50 10 JJCAMN COc1ccc(CCC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1 ZINC000016914036 556177854 /nfs/dbraw/zinc/17/78/54/556177854.db2.gz ZKXGSUNQEASFMQ-MUUNZHRXSA-N 0 1 457.618 4.610 50 10 JJCAMN CC(=O)Oc1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(c4ccccc4)C3=O)c2C)cc1 ZINC000033926488 569637680 /nfs/dbraw/zinc/63/76/80/569637680.db2.gz KTCHYVIBOHSNBC-HMAPJEAMSA-N 0 1 459.527 4.691 50 10 JJCAMN Cc1cccc(COc2ccc(Br)cc2/C=C2/C(=O)NN(c3ccccc3)C2=O)c1 ZINC000035190589 569677912 /nfs/dbraw/zinc/67/79/12/569677912.db2.gz DOPOYCIMFBVKKB-STZFKDTASA-N 0 1 463.331 4.798 50 10 JJCAMN Cc1ccccc1COc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000035190586 569677987 /nfs/dbraw/zinc/67/79/87/569677987.db2.gz METCZUXBFMJMPY-STZFKDTASA-N 0 1 463.331 4.798 50 10 JJCAMN CN(C)c1ccc([C@H](CNC(=O)COc2ccc(Cl)cc2)N2CCc3ccccc3C2)cc1 ZINC000035349250 569681545 /nfs/dbraw/zinc/68/15/45/569681545.db2.gz GWDKKZGBTGKJAR-SANMLTNESA-N 0 1 464.009 4.701 50 10 JJCAMN COC(=O)C[C@H](c1cccc2cccnc21)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221872 569739298 /nfs/dbraw/zinc/73/92/98/569739298.db2.gz GKEXISDGJQECEO-GOSISDBHSA-N 0 1 483.476 4.820 50 10 biogenic JJCAMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCCOc1cc(C)ccc1C ZINC000096544489 569740726 /nfs/dbraw/zinc/74/07/26/569740726.db2.gz XJILHKRHXSEBDO-QJOMJCCJSA-N 0 1 472.541 4.621 50 10 JJCAMN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000100535490 569763902 /nfs/dbraw/zinc/76/39/02/569763902.db2.gz SNHZQRYPEYWBBZ-ZROIWOOFSA-N 0 1 450.134 4.634 50 10 JJCAMN COc1cccc([C@@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)c1O ZINC000101099681 569782593 /nfs/dbraw/zinc/78/25/93/569782593.db2.gz SWQASVHFACEOHY-SJBKTWHCSA-N 0 1 485.323 4.759 50 10 JJCAMN CCOC(=O)c1sc(N=Cc2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)c(C(=O)OCC)c1C ZINC000101112493 569783199 /nfs/dbraw/zinc/78/31/99/569783199.db2.gz ZDZMNQSDVMNLLC-LDADJPATSA-N 0 1 469.563 4.745 50 10 JJCAMN COc1ccc(N2CCN(C(=O)c3cc(-c4sc(-c5ccc(F)cc5)nc4C)[nH]n3)CC2)cc1 ZINC000038486474 569801510 /nfs/dbraw/zinc/80/15/10/569801510.db2.gz LHNGSNSKYMGEEH-UHFFFAOYSA-N 0 1 477.565 4.619 50 10 JJCAMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000000654314 193879312 /nfs/dbraw/zinc/87/93/12/193879312.db2.gz MRSJVVQMTPZIFP-RGVLZGJSSA-N 0 1 498.377 4.827 50 10 JJCAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000001771496 194136740 /nfs/dbraw/zinc/13/67/40/194136740.db2.gz ICRAQZWTHIJEMS-HMAPJEAMSA-N 0 1 492.959 4.885 50 10 JJCAMN Cc1ccc(OCCOc2ccc(Br)cc2/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000001743261 194133006 /nfs/dbraw/zinc/13/30/06/194133006.db2.gz CTZPUGZRBWFPPO-JWGURIENSA-N 0 1 493.357 4.677 50 10 JJCAMN CCOc1cc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)ccc1OCCc1ccccc1 ZINC000016689037 520622103 /nfs/dbraw/zinc/62/21/03/520622103.db2.gz TVYHBNQZBUPPPW-ULJHMMPZSA-N 0 1 456.542 4.785 50 10 JJCAMN CCOC(=O)COc1ccc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000001176767 520800822 /nfs/dbraw/zinc/80/08/22/520800822.db2.gz PHZGGHYHCRQGGL-GXDHUFHOSA-N 0 1 479.341 4.607 50 10 JJCAMN CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)o2)cc1 ZINC000013569244 521460293 /nfs/dbraw/zinc/46/02/93/521460293.db2.gz XVBVSRMIWGWZGX-CPNJWEJPSA-N 0 1 480.929 4.608 50 10 JJCAMN COc1cc(-c2c3oc4c(ccc(O)c4O)c3nc3c2c(=O)[nH]n3C2CCCC2)cc(OC)c1OC ZINC000085878527 521896434 /nfs/dbraw/zinc/89/64/34/521896434.db2.gz SSFBJOCLVQWOFR-UHFFFAOYSA-N 0 1 491.500 4.843 50 10 biogenic JJCAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000033332237 521948479 /nfs/dbraw/zinc/94/84/79/521948479.db2.gz HLYGDOUYOOTCRU-NDENLUEZSA-N 0 1 493.357 4.807 50 10 JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000016182868 521963410 /nfs/dbraw/zinc/96/34/10/521963410.db2.gz ICRAQZWTHIJEMS-HYARGMPZSA-N 0 1 492.959 4.885 50 10 JJCAMN COc1cc(N2CCOCC2)ccc1C=C1C(=O)NC(=S)N(c2cccc(Cl)c2Cl)C1=O ZINC000016183447 522635540 /nfs/dbraw/zinc/63/55/40/522635540.db2.gz DKIGHGVUMOKQEI-RVDMUPIBSA-N 0 1 492.384 4.510 50 10 JJCAMN COc1ccc2ccc(OC)c(/C=C3\C(=O)NC(=S)N(c4ccc(Cl)c(Cl)c4)C3=O)c2c1 ZINC000009259343 525647916 /nfs/dbraw/zinc/64/79/16/525647916.db2.gz UNOKPVCLPLWPKJ-GZTJUZNOSA-N 0 1 487.364 4.995 50 10 JJCAMN CCOc1cc(Br)c(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000096476670 535661853 /nfs/dbraw/zinc/66/18/53/535661853.db2.gz GTIAYSGDORMPDZ-ZSOIEALJSA-N 0 1 479.327 4.667 50 10 JJCAMN CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCCOc1cc(C)ccc1C ZINC000008407902 554577106 /nfs/dbraw/zinc/57/71/06/554577106.db2.gz XJILHKRHXSEBDO-HAVVHWLPSA-N 0 1 472.541 4.621 50 10 JJCAMN CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCCOc1ccc(C)cc1C ZINC000008407911 554577118 /nfs/dbraw/zinc/57/71/18/554577118.db2.gz YVGDZMZXUHJQJW-HAVVHWLPSA-N 0 1 472.541 4.621 50 10 JJCAMN CCOC(=O)c1oc2c(ccc([O-])c2C[N@H+]2CCCC[C@H]2C)c(=O)c1-c1ccc(OC)cc1 ZINC000008817578 554700687 /nfs/dbraw/zinc/70/06/87/554700687.db2.gz ZYFMAVKIDAQEPE-MRXNPFEDSA-N 0 1 451.519 4.725 50 10 biogenic JJCAMN COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C(=O)NC2=S)cc1 ZINC000008997536 554859197 /nfs/dbraw/zinc/85/91/97/554859197.db2.gz IPFJMYFPCFPUAB-FYJGNVAPSA-N 0 1 476.514 4.683 50 10 JJCAMN CCN(CC)c1ccc(NC=C2C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000009008122 554862283 /nfs/dbraw/zinc/86/22/83/554862283.db2.gz VXMPYVYCBDZFPG-QGOAFFKASA-N 0 1 462.497 4.707 50 10 JJCAMN CCOc1cccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)C(=O)NC2=S)c1 ZINC000009010270 554863759 /nfs/dbraw/zinc/86/37/59/554863759.db2.gz PUQKBHGNIZVGJW-UCQKPKSFSA-N 0 1 459.571 4.633 50 10 JJCAMN COc1ccccc1NS(=O)(=O)c1cc(NC=C2C(C)=NN(c3ccccc3)C2=O)ccc1C ZINC000009492358 555272206 /nfs/dbraw/zinc/27/22/06/555272206.db2.gz NFWIXARUZBBPJG-PGMHBOJBSA-N 0 1 476.558 4.523 50 10 JJCAMN O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(Br)cc1 ZINC000022228563 555887287 /nfs/dbraw/zinc/88/72/87/555887287.db2.gz FUUWQUKAECMNOB-DHZHZOJOSA-N 0 1 456.148 4.587 50 10 JJCAMN COc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)o1 ZINC000015799914 556008407 /nfs/dbraw/zinc/00/84/07/556008407.db2.gz DMGQOACPDZCETA-RVDMUPIBSA-N 0 1 467.434 4.674 50 10 JJCAMN COc1ccc(N2CCN(CCOc3ccc(-c4n[nH]cc4-c4ccccc4)c(O)c3)CC2)cc1 ZINC000024985739 556169632 /nfs/dbraw/zinc/16/96/32/556169632.db2.gz DBKGXGGHUWHRIX-UHFFFAOYSA-N 0 1 470.573 4.659 50 10 JJCAMN Cc1cccc(C)c1OCCOc1ccc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000017058864 556214756 /nfs/dbraw/zinc/21/47/56/556214756.db2.gz YRWANDUCWYGKPN-JCMHNJIXSA-N 0 1 460.486 4.857 50 10 JJCAMN Cc1oc2c(ccc([O-])c2C[N@@H+](C)Cc2ccc(N3CCOCC3)cc2)c(=O)c1-c1ccccc1 ZINC000028891485 556343641 /nfs/dbraw/zinc/34/36/41/556343641.db2.gz RASNBIOOQPMGJW-UHFFFAOYSA-N 0 1 470.569 4.943 50 10 JJCAMN CC[NH+]1CCN(Cc2c([O-])ccc3c(=O)c(Oc4ccc(C)cc4)c(C(F)(F)F)oc32)CC1 ZINC000019792879 556371414 /nfs/dbraw/zinc/37/14/14/556371414.db2.gz RIMSHDYWRYQJJW-UHFFFAOYSA-N 0 1 462.468 4.756 50 10 JJCAMN CCc1cc2c(oc(=O)c3cnc4c(sc5nc(C)cc(C)c54)c32)c(C[NH+]2CCOCC2)c1[O-] ZINC000032502206 556437411 /nfs/dbraw/zinc/43/74/11/556437411.db2.gz FQWALIFKMHHPSR-UHFFFAOYSA-N 0 1 475.570 4.821 50 10 JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCCCOc1ccc(Cl)cc1 ZINC000008453149 569591301 /nfs/dbraw/zinc/59/13/01/569591301.db2.gz JINZIJUNQMGUIU-CJLVFECKSA-N 0 1 478.932 4.658 50 10 JJCAMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=Cc1cccn1CCOc1cccc(C(F)(F)F)c1 ZINC000033762617 569633967 /nfs/dbraw/zinc/63/39/67/569633967.db2.gz FFWVLMOWZVYVDR-CPNJWEJPSA-N 0 1 473.407 4.681 50 10 JJCAMN COc1cc(-c2c3oc4c(ccc(O)c4O)c3nc3c2c(=O)[nH]n3C2CCCCC2)ccc1O ZINC000085877761 569716119 /nfs/dbraw/zinc/71/61/19/569716119.db2.gz LSUHNGWPRWDAGY-UHFFFAOYSA-N 0 1 461.474 4.922 50 10 biogenic JJCAMN COc1ccc(-c2c3oc4c(ccc(O)c4O)c3nc3c2c(=O)[nH]n3C2CCCCC2)cc1O ZINC000085879965 569716505 /nfs/dbraw/zinc/71/65/05/569716505.db2.gz JGHGHVMPHPCMEF-UHFFFAOYSA-N 0 1 461.474 4.922 50 10 biogenic JJCAMN O=C1C[C@@H](c2cccc(OC(F)F)c2)c2c(c(O)c(=O)c3c(O)cc(-c4ccccc4)oc2-3)O1 ZINC000096117527 569735829 /nfs/dbraw/zinc/73/58/29/569735829.db2.gz NSNZLNMTBKUXCX-HNNXBMFYSA-N 0 1 466.392 4.914 50 10 JJCAMN O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c1c2[C@H](c2cccc(OC(F)F)c2)CC(=O)O1 ZINC000096117527 569735830 /nfs/dbraw/zinc/73/58/30/569735830.db2.gz NSNZLNMTBKUXCX-HNNXBMFYSA-N 0 1 466.392 4.914 50 10 JJCAMN CN(C)c1nc2ccccc2cc1[C@H]1CC(=O)Oc2c(O)c(=O)c3c(O)cc(-c4ccccc4)oc-3c21 ZINC000096220935 569738655 /nfs/dbraw/zinc/73/86/55/569738655.db2.gz QGENDANZXWNCFS-QGZVFWFLSA-N 0 1 494.503 4.926 50 10 biogenic JJCAMN COC(=O)C[C@@H](c1cccc2cccnc21)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221870 569739314 /nfs/dbraw/zinc/73/93/14/569739314.db2.gz GKEXISDGJQECEO-SFHVURJKSA-N 0 1 483.476 4.820 50 10 biogenic JJCAMN COc1ccc(N2CCN(C(=O)c3cc(-c4sc(-c5ccc(C)cc5)nc4C)[nH]n3)CC2)cc1 ZINC000038486473 569801458 /nfs/dbraw/zinc/80/14/58/569801458.db2.gz CCOFYQKWDJHZBH-UHFFFAOYSA-N 0 1 473.602 4.788 50 10 JJCAMN Cc1ccccc1NC(=O)c1cc2ccccc2c(C[NH+]2CCN(C(=O)c3ccoc3)CC2)c1[O-] ZINC000040149129 569818575 /nfs/dbraw/zinc/81/85/75/569818575.db2.gz HPGKMJBJEZHPCZ-UHFFFAOYSA-N 0 1 469.541 4.657 50 10 JJCAMN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3O)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102759810 569821732 /nfs/dbraw/zinc/82/17/32/569821732.db2.gz GOSURHXZEBZUIP-IRFCIJBXSA-N 0 1 473.287 4.889 50 10 JJCAMN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3O)[C@H]2C(=O)N1Cc1ccccc1 ZINC000102760947 569821926 /nfs/dbraw/zinc/82/19/26/569821926.db2.gz RZOPRTLUUCKVMN-RZUBCFFCSA-N 0 1 469.324 4.746 50 10 JJCAMN Cc1ccccc1N1Oc2c(O)n(-c3cccc(Cl)c3)c(O)c2[C@H]1c1ccc(N(C)C)cc1 ZINC000245238190 570057482 /nfs/dbraw/zinc/05/74/82/570057482.db2.gz FRDITJHYSUICSB-VXNXHJTFSA-N 0 1 461.949 4.766 50 10 JJCAMN Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@H]1c1ccc(N(C)C)cc1 ZINC000245238190 570057483 /nfs/dbraw/zinc/05/74/83/570057483.db2.gz FRDITJHYSUICSB-VXNXHJTFSA-N 0 1 461.949 4.766 50 10 JJCAMN Cc1ccccc1N1Oc2c(O)n(-c3cccc(Cl)c3)c(O)c2[C@H]1c1ccc(N(C)C)cc1 ZINC000245238189 570057498 /nfs/dbraw/zinc/05/74/98/570057498.db2.gz FRDITJHYSUICSB-SMIHKQSGSA-N 0 1 461.949 4.766 50 10 JJCAMN Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]1c1ccc(N(C)C)cc1 ZINC000245238189 570057499 /nfs/dbraw/zinc/05/74/99/570057499.db2.gz FRDITJHYSUICSB-SMIHKQSGSA-N 0 1 461.949 4.766 50 10 JJCAMN CCOc1ccc(C(=O)c2coc3ccc([O-])c(C[N@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c23)cc1 ZINC000253403237 570096819 /nfs/dbraw/zinc/09/68/19/570096819.db2.gz GZFKKTCWSLXKFK-QUCCMNQESA-N 0 1 484.552 4.549 50 10 JJCAMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2)o1 ZINC000002989811 194196279 /nfs/dbraw/zinc/19/62/79/194196279.db2.gz CRRCUTMKVXWPIX-GZTJUZNOSA-N 0 1 471.307 4.680 50 10 JJCAMN CC[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Br)c2[O-])N3)C1 ZINC000022635727 521724709 /nfs/dbraw/zinc/72/47/09/521724709.db2.gz ADLWOZVSIPBXAO-HNNXBMFYSA-N 0 1 487.217 4.786 50 10 JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000033401766 521963363 /nfs/dbraw/zinc/96/33/63/521963363.db2.gz WLLXPWSTDGNRJU-UDWIEESQSA-N 0 1 452.869 4.528 50 10 JJCAMN C[C@H]1CCCCN1C(=O)Cn1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 ZINC000033458379 526243907 /nfs/dbraw/zinc/24/39/07/526243907.db2.gz AXGRXXDVBKCUSH-CKMDTHJYSA-N 0 1 484.556 4.545 50 10 JJCAMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(CCOc2ccc(Cl)cc2)c2ccccc12 ZINC000002314210 527048661 /nfs/dbraw/zinc/04/86/61/527048661.db2.gz AVXRTGOAHPJHTN-HMAPJEAMSA-N 0 1 489.915 4.629 50 10 JJCAMN COC(=O)c1ccc(N2NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)cc1 ZINC000000666851 553742905 /nfs/dbraw/zinc/74/29/05/553742905.db2.gz SGTLBBVLRMOLRU-LFIBNONCSA-N 0 1 457.269 4.501 50 10 JJCAMN CC(=O)Nc1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)c2C)cc1 ZINC000000980537 553890709 /nfs/dbraw/zinc/89/07/09/553890709.db2.gz TUSDUPSDUZRTMZ-LPYMAVHISA-N 0 1 476.533 4.863 50 10 JJCAMN COCCn1c(C)cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c1C ZINC000002174864 554077147 /nfs/dbraw/zinc/07/71/47/554077147.db2.gz WXICQOMXGQOLDM-OQLLNIDSSA-N 0 1 452.363 4.730 50 10 JJCAMN COc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C(=O)NC2=S)cc1 ZINC000002262386 554122677 /nfs/dbraw/zinc/12/26/77/554122677.db2.gz NOTNTTHVNJPNMO-UNOMPAQXSA-N 0 1 463.471 4.843 50 10 JJCAMN COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)o1 ZINC000002298065 554138439 /nfs/dbraw/zinc/13/84/39/554138439.db2.gz IZVRXSOJLUUANK-LDADJPATSA-N 0 1 463.471 4.843 50 10 JJCAMN CCOc1ccc(N2C(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)C(=O)NC2=S)cc1 ZINC000002877848 554400027 /nfs/dbraw/zinc/40/00/27/554400027.db2.gz LUUULYXDNDGZDJ-QGOAFFKASA-N 0 1 463.471 4.925 50 10 JJCAMN COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)C(C)(C)C)C(C(=O)c2ccco2)[C@]12C(=O)Nc1ccccc12 ZINC000009191254 554963350 /nfs/dbraw/zinc/96/33/50/554963350.db2.gz PYCQOOQIHFELCV-UBRKHCEVSA-N 0 1 496.563 4.877 50 10 JJCAMN COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c2ccco2)[C@]12C(=O)Nc1ccccc12 ZINC000009191254 554963353 /nfs/dbraw/zinc/96/33/53/554963353.db2.gz PYCQOOQIHFELCV-UBRKHCEVSA-N 0 1 496.563 4.877 50 10 JJCAMN Cc1cc(/C=C2/C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000009260429 555035009 /nfs/dbraw/zinc/03/50/09/555035009.db2.gz DROQTAUFZYBKRQ-BOPFTXTBSA-N 0 1 486.380 4.938 50 10 JJCAMN COc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1cc(C)ccc1C ZINC000013686963 555580534 /nfs/dbraw/zinc/58/05/34/555580534.db2.gz OSXMZZSKCVEHMN-STZFKDTASA-N 0 1 490.512 4.865 50 10 JJCAMN CCOc1cccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=O)NC2=S)c1 ZINC000013810176 555625151 /nfs/dbraw/zinc/62/51/51/555625151.db2.gz PXBRUFKBALWIFS-UYRXBGFRSA-N 0 1 463.471 4.925 50 10 JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCCOc1ccc(Cl)c(C)c1 ZINC000013896193 555643383 /nfs/dbraw/zinc/64/33/83/555643383.db2.gz JMYHZCZQDXQUND-RCCKNPSSSA-N 0 1 478.932 4.576 50 10 JJCAMN O=S(=O)([N-]c1cccc(N2CCC([NH2+][C@H]3CCc4ccccc43)CC2)c1)c1ccc(F)cc1 ZINC000011912262 555860693 /nfs/dbraw/zinc/86/06/93/555860693.db2.gz AEZGUINLRULHBD-SANMLTNESA-N 0 1 465.594 4.872 50 10 JJCAMN CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc12 ZINC000022215980 555885283 /nfs/dbraw/zinc/88/52/83/555885283.db2.gz UJMGOSLYIWJDNA-CPNJWEJPSA-N 0 1 481.371 4.832 50 10 JJCAMN O=C1C[C@H](N2C(=O)C(=Cc3ccc(Cl)cc3)SC2=S)C(=O)N1c1ccc(Cl)cc1 ZINC000015304989 555894713 /nfs/dbraw/zinc/89/47/13/555894713.db2.gz QDZYAHHBKWDCSG-HVVQPJKBSA-N 0 1 463.367 4.527 50 10 JJCAMN O=C1CC(N2C(=O)C(=Cc3ccc(Cl)cc3)SC2=S)C(=O)N1c1ccc(Cl)cc1 ZINC000015304989 555894716 /nfs/dbraw/zinc/89/47/16/555894716.db2.gz QDZYAHHBKWDCSG-HVVQPJKBSA-N 0 1 463.367 4.527 50 10 JJCAMN COc1ccc(OCCCn2cc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000017195415 556238124 /nfs/dbraw/zinc/23/81/24/556238124.db2.gz ZLCCXSBHGJUZQE-JLPGSUDCSA-N 0 1 499.523 4.578 50 10 JJCAMN CCC(=O)NCCc1c(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)[nH]c2ccccc21 ZINC000017196942 556238358 /nfs/dbraw/zinc/23/83/58/556238358.db2.gz IECPWMDLJMMQCC-AQTBWJFISA-N 0 1 480.977 4.562 50 10 JJCAMN CN(C)c1ccc([C@@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccc(Cl)cc2)cc1 ZINC000018069376 556283543 /nfs/dbraw/zinc/28/35/43/556283543.db2.gz HTWFYLIVGNAONG-ZLNRFVROSA-N 0 1 465.912 4.596 50 10 JJCAMN CCOC(=O)c1sc(N=Cc2c(C)[nH]n(-c3ccc(C)cc3C)c2=O)c(C(=O)OCC)c1C ZINC000018128081 556291968 /nfs/dbraw/zinc/29/19/68/556291968.db2.gz FTPUCZHWXUXUIO-ATVHPVEESA-N 0 1 469.563 4.745 50 10 JJCAMN COC(=O)c1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(C)c(Cl)c4)C3=O)o2)ccc1Cl ZINC000032099414 556415999 /nfs/dbraw/zinc/41/59/99/556415999.db2.gz YSKDISQJNFZHST-BOPFTXTBSA-N 0 1 471.296 4.810 50 10 JJCAMN CCc1ccc(N2NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C2=O)cc1 ZINC000008438773 569589670 /nfs/dbraw/zinc/58/96/70/569589670.db2.gz UNUQIJFRNGQDOU-HMAPJEAMSA-N 0 1 462.933 4.951 50 10 JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1cccc(C)c1 ZINC000008453147 569591309 /nfs/dbraw/zinc/59/13/09/569591309.db2.gz CSWFBAZXEOKBRZ-PXLXIMEGSA-N 0 1 492.959 4.966 50 10 JJCAMN COC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(c4cccc(F)c4)C3=O)c2C)c1C ZINC000033761663 569633937 /nfs/dbraw/zinc/63/39/37/569633937.db2.gz OMCNSPLDROAWKJ-MTJSOVHGSA-N 0 1 491.544 5.000 50 10 JJCAMN COc1cccc(N(C2CCN(Cc3ccc(N(C)C)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000034683870 569644658 /nfs/dbraw/zinc/64/46/58/569644658.db2.gz JRIKKBGWUDPJOY-UHFFFAOYSA-N 0 1 493.673 4.930 50 10 JJCAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1cccc(C)c1 ZINC000035190564 569678017 /nfs/dbraw/zinc/67/80/17/569678017.db2.gz CSWFBAZXEOKBRZ-JCMHNJIXSA-N 0 1 492.959 4.966 50 10 JJCAMN CCCOc1ccc(CN2C(=O)NC(=O)C(=Cc3ccc(OCC)c(OCC)c3)C2=O)cc1OC ZINC000035227734 569678602 /nfs/dbraw/zinc/67/86/02/569678602.db2.gz ARXNAFUTTSHLTI-UYRXBGFRSA-N 0 1 482.533 4.784 50 10 JJCAMN CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(-c3cccnc3)c([O-])c(C[NH+](C)C)c21 ZINC000085393758 569710061 /nfs/dbraw/zinc/71/00/61/569710061.db2.gz OOGGPLKRDAQSKQ-UHFFFAOYSA-N 0 1 472.589 4.698 50 10 JJCAMN O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c1c2[C@H](c2ccc(F)c(F)c2F)CC(=O)O1 ZINC000096117523 569735758 /nfs/dbraw/zinc/73/57/58/569735758.db2.gz GLDACDMBZVXPOM-LBPRGKRZSA-N 0 1 454.356 4.730 50 10 JJCAMN CN(C)c1ccc([C@@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccc(Cl)cc2)cc1 ZINC000102754773 569821000 /nfs/dbraw/zinc/82/10/00/569821000.db2.gz HTWFYLIVGNAONG-YTFSRNRJSA-N 0 1 465.912 4.596 50 10 JJCAMN CCCCOC(=O)c1c(C)c(C(=O)OC)sc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000044827040 569839381 /nfs/dbraw/zinc/83/93/81/569839381.db2.gz WURWTJUDTFYEAI-LGMDPLHJSA-N 0 1 455.536 4.519 50 10 JJCAMN CCN(CC)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000226828075 570038770 /nfs/dbraw/zinc/03/87/70/570038770.db2.gz SRPBONRGTZUWMR-JIMJEQGWSA-N 0 1 455.558 4.892 50 10 JJCAMN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C(O)c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12 ZINC000245309370 570063026 /nfs/dbraw/zinc/06/30/26/570063026.db2.gz CIQOCJARJXPGFH-YIPGRGJBSA-N 0 1 498.966 4.911 50 10 JJCAMN Cc1cc(/C=C2/C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccccc1 ZINC000009934453 195027018 /nfs/dbraw/zinc/02/70/18/195027018.db2.gz PAGLNMVFJDQKIF-NDENLUEZSA-N 0 1 480.387 4.688 50 10 JJCAMN CCOc1cccc(N2C(=O)C(=Cc3ccc(N(CC)CC)cc3OC)C(=O)NC2=S)c1 ZINC000002919943 521382894 /nfs/dbraw/zinc/38/28/94/521382894.db2.gz QCLGRMNMIQAMHR-DEDYPNTBSA-N 0 1 453.564 4.612 50 10 JJCAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCc1c(F)cccc1Cl ZINC000016196276 521949421 /nfs/dbraw/zinc/94/94/21/521949421.db2.gz YLBAZGOJWGWPCD-ATVHPVEESA-N 0 1 452.869 4.528 50 10 JJCAMN CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@H](c2ccccc2)[NH+]2CCN(C)CC2)c1[O-] ZINC000020412165 523844090 /nfs/dbraw/zinc/84/40/90/523844090.db2.gz BXMSMIBGVCCJMZ-QHCPKHFHSA-N 0 1 475.614 4.830 50 10 JJCAMN Cc1ccc(C)c(N2CC[NH+](Cc3cc(Br)cc(Br)c3[O-])CC2)c1 ZINC000016663021 524125457 /nfs/dbraw/zinc/12/54/57/524125457.db2.gz SPHLTZAXCDXXOQ-UHFFFAOYSA-N 0 1 454.206 4.856 50 10 JJCAMN COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C=C2C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c1C ZINC000001164073 525453084 /nfs/dbraw/zinc/45/30/84/525453084.db2.gz RWWKLMYFWHBCRS-VXLYETTFSA-N 0 1 494.504 4.822 50 10 JJCAMN Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000001208499 526068135 /nfs/dbraw/zinc/06/81/35/526068135.db2.gz NFXXSEUATYBIKE-WQRHYEAKSA-N 0 1 467.890 4.648 50 10 JJCAMN Cc1cccc(COc2ccc(Br)cc2/C=C2\C(=O)NN(c3ccccc3)C2=O)c1 ZINC000000640859 553723763 /nfs/dbraw/zinc/72/37/63/553723763.db2.gz DOPOYCIMFBVKKB-KGENOOAVSA-N 0 1 463.331 4.798 50 10 JJCAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCc1ccc(F)cc1Cl ZINC000000680590 553753608 /nfs/dbraw/zinc/75/36/08/553753608.db2.gz DUQQZYILUDKWAP-ODLFYWEKSA-N 0 1 452.869 4.528 50 10 JJCAMN COC(=O)c1ccccc1-n1c(C)cc(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c1C ZINC000000980547 553890787 /nfs/dbraw/zinc/89/07/87/553890787.db2.gz WTQFUFXXTOJPGO-DEDYPNTBSA-N 0 1 477.517 4.691 50 10 JJCAMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=Cc1cn(CCOc2ccc(F)cc2)c2ccccc12 ZINC000009015761 554866010 /nfs/dbraw/zinc/86/60/10/554866010.db2.gz RCERAGLLOKCSRV-HYARGMPZSA-N 0 1 473.460 4.955 50 10 JJCAMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=Cc1cn(CCCOc2ccccc2)c2ccccc12 ZINC000009016082 554866278 /nfs/dbraw/zinc/86/62/78/554866278.db2.gz JODIXHFLOIJLQL-XQNSMLJCSA-N 0 1 469.497 4.570 50 10 JJCAMN Cc1cc(C)cc(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C(=O)NC2=S)c1 ZINC000009260372 555034693 /nfs/dbraw/zinc/03/46/93/555034693.db2.gz NJSLJXGZFITMIR-NDENLUEZSA-N 0 1 461.499 4.611 50 10 JJCAMN CCOc1ccc(N2C(=O)/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C(=O)NC2=S)cc1 ZINC000009335002 555102248 /nfs/dbraw/zinc/10/22/48/555102248.db2.gz HFFQZBWGXWJUEC-JLPGSUDCSA-N 0 1 481.577 4.920 50 10 JJCAMN CCCCN1CCc2cc(/C=C3\C(=O)NC(=S)N(c4cccc5ccccc54)C3=O)ccc21 ZINC000013512604 555483806 /nfs/dbraw/zinc/48/38/06/555483806.db2.gz ZPUJAHVCXLQFPJ-OQKWZONESA-N 0 1 455.583 4.834 50 10 JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1C ZINC000013942018 555653065 /nfs/dbraw/zinc/65/30/65/555653065.db2.gz NJAHVDJASGMBIT-KGENOOAVSA-N 0 1 492.959 4.885 50 10 JJCAMN CC[C@H](C)Oc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000012342309 555954922 /nfs/dbraw/zinc/95/49/22/555954922.db2.gz FGGGUNMYRWFCLJ-KPENOIPVSA-N 0 1 477.355 4.597 50 10 JJCAMN Cc1cc(/C=C2/C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000012363118 555958710 /nfs/dbraw/zinc/95/87/10/555958710.db2.gz MRSJVVQMTPZIFP-JAIQZWGSSA-N 0 1 498.377 4.827 50 10 JJCAMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1C1CCCC1 ZINC000017299693 556253373 /nfs/dbraw/zinc/25/33/73/556253373.db2.gz RRNOJVJBIUXOKE-XDHOZWIPSA-N 0 1 472.408 4.814 50 10 JJCAMN O=C1C[C@H](c2cccc3cccnc32)c2c(c(O)c(=O)c3c(O)cc(-c4ccccc4)oc2-3)O1 ZINC000096114985 569734141 /nfs/dbraw/zinc/73/41/41/569734141.db2.gz PXUGWAPUWKNQHT-QGZVFWFLSA-N 0 1 451.434 4.860 50 10 biogenic JJCAMN O=C1C[C@@H](C2=Cc3ccccc3OC2)c2c(c(O)c(=O)c3c(O)cc(-c4ccccc4)oc2-3)O1 ZINC000096115907 569734916 /nfs/dbraw/zinc/73/49/16/569734916.db2.gz MAUAIVCXWVZTEQ-KRWDZBQOSA-N 0 1 454.434 4.740 50 10 biogenic JJCAMN O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c1c2[C@H](C2=Cc3ccccc3OC2)CC(=O)O1 ZINC000096115907 569734917 /nfs/dbraw/zinc/73/49/17/569734917.db2.gz MAUAIVCXWVZTEQ-KRWDZBQOSA-N 0 1 454.434 4.740 50 10 biogenic JJCAMN O=C1C[C@H](c2cccc(OC(F)F)c2)c2c(c(O)c(=O)c3c(O)cc(-c4ccccc4)oc2-3)O1 ZINC000096117528 569735837 /nfs/dbraw/zinc/73/58/37/569735837.db2.gz NSNZLNMTBKUXCX-OAHLLOKOSA-N 0 1 466.392 4.914 50 10 JJCAMN O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c1c2[C@@H](c2cccc(OC(F)F)c2)CC(=O)O1 ZINC000096117528 569735838 /nfs/dbraw/zinc/73/58/38/569735838.db2.gz NSNZLNMTBKUXCX-OAHLLOKOSA-N 0 1 466.392 4.914 50 10 JJCAMN COC(=O)C[C@H](c1ccc(SC)cc1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221756 569738964 /nfs/dbraw/zinc/73/89/64/569738964.db2.gz NKHGRSSWPYOSKU-QGZVFWFLSA-N 0 1 478.522 4.994 50 10 biogenic JJCAMN COc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1OCc1c(F)cccc1Cl ZINC000096592149 569741907 /nfs/dbraw/zinc/74/19/07/569741907.db2.gz IZOPNEOETHVHFF-SFQUDFHCSA-N 0 1 452.869 4.528 50 10 JJCAMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCCOc1ccc(Cl)c(C)c1 ZINC000096592690 569742133 /nfs/dbraw/zinc/74/21/33/569742133.db2.gz BZJLTKLMZMLKTQ-JWGURIENSA-N 0 1 492.959 4.966 50 10 JJCAMN CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(OC)c1 ZINC000098086266 569750418 /nfs/dbraw/zinc/75/04/18/569750418.db2.gz KYIZLTONLNUXJY-MHWRWJLKSA-N 0 1 478.401 4.680 50 10 JJCAMN COc1ccc(NC(C)=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1OC ZINC000100309725 569757178 /nfs/dbraw/zinc/75/71/78/569757178.db2.gz GVYMLRSTYIYYSB-GZTJUZNOSA-N 0 1 462.453 4.965 50 10 JJCAMN Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000100507668 569763156 /nfs/dbraw/zinc/76/31/56/569763156.db2.gz CNQNSJZWRAKGCN-XQNSMLJCSA-N 0 1 460.559 4.823 50 10 JJCAMN CCOc1ccc(-n2c(C)cc(C(=O)CSc3nc(=O)cc([O-])n3C3CCCC3)c2C)cc1 ZINC000102689815 569815882 /nfs/dbraw/zinc/81/58/82/569815882.db2.gz GUQVZDYRAFQEEH-UHFFFAOYSA-N 0 1 467.591 4.845 50 10 JJCAMN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3O)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000102760942 569821934 /nfs/dbraw/zinc/82/19/34/569821934.db2.gz RZOPRTLUUCKVMN-TUNNFDKTSA-N 0 1 469.324 4.746 50 10 JJCAMN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3O)[C@H]2C(=O)N1Cc1ccccc1 ZINC000102760944 569822079 /nfs/dbraw/zinc/82/20/79/569822079.db2.gz RZOPRTLUUCKVMN-KCZVDYSFSA-N 0 1 469.324 4.746 50 10 JJCAMN COc1ccc(-c2nnc(N=Cc3c(C)[nH]n(-c4ccc(Br)cc4)c3=O)s2)cc1 ZINC000103785094 569838079 /nfs/dbraw/zinc/83/80/79/569838079.db2.gz WGAVXUGKEAJFKU-BOPFTXTBSA-N 0 1 470.352 4.695 50 10 JJCAMN COc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)c(S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000001050209 194009887 /nfs/dbraw/zinc/00/98/87/194009887.db2.gz YEUZVAJMHOIFNV-UHFFFAOYSA-N 0 1 496.006 4.811 50 10 JJCAMN CC(C)c1cc(NS(=O)(=O)c2ccccc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1O ZINC000003620707 194341999 /nfs/dbraw/zinc/34/19/99/194341999.db2.gz NICATWXSJHFSTH-UHFFFAOYSA-N 0 1 465.980 4.803 50 10 JJCAMN CCOC(=O)c1oc2c(ccc([O-])c2C[N@H+]2CCC[C@H](C)C2)c(=O)c1-c1ccc(OC)cc1 ZINC000003653077 194350492 /nfs/dbraw/zinc/35/04/92/194350492.db2.gz QQTWWOQRDDRKSV-INIZCTEOSA-N 0 1 451.519 4.583 50 10 biogenic JJCAMN O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1cccn1-c1ccc(F)cc1 ZINC000009311619 194685257 /nfs/dbraw/zinc/68/52/57/194685257.db2.gz FIZIVFDZYUXVGF-PTNGSMBKSA-N 0 1 460.317 4.755 50 10 JJCAMN CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2Cl)cc1 ZINC000033048536 519678649 /nfs/dbraw/zinc/67/86/49/519678649.db2.gz KDFHEHCWWKAWFT-UHFFFAOYSA-N 0 1 477.369 4.661 50 10 JJCAMN CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCCOc1c(C)cccc1C ZINC000008916215 520629865 /nfs/dbraw/zinc/62/98/65/520629865.db2.gz YNVUBICIQKEDRQ-HAVVHWLPSA-N 0 1 472.541 4.621 50 10 JJCAMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(Cl)c1O ZINC000001185870 520629888 /nfs/dbraw/zinc/62/98/88/520629888.db2.gz AJGJVGCTLRZFRZ-UXBLZVDNSA-N 0 1 471.749 4.582 50 10 JJCAMN CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NC(=S)N(c4cc(C)cc(C)c4)C3=O)o2)cc1 ZINC000001163982 521460542 /nfs/dbraw/zinc/46/05/42/521460542.db2.gz WZKJQQPXFSSVPC-STZFKDTASA-N 0 1 474.538 4.571 50 10 JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCc1ccc(F)cc1Cl ZINC000033334217 521962430 /nfs/dbraw/zinc/96/24/30/521962430.db2.gz DUQQZYILUDKWAP-YBFXNURJSA-N 0 1 452.869 4.528 50 10 JJCAMN CN(C)c1ccc(CN2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000034683679 522175737 /nfs/dbraw/zinc/17/57/37/522175737.db2.gz GHEXFQSLLZIEBF-UHFFFAOYSA-N 0 1 467.610 4.752 50 10 JJCAMN CN(C)c1ccc(CNc2nc(-c3ccco3)nn2C(O)=COc2ccc(Cl)cc2)cc1 ZINC000014610808 522215121 /nfs/dbraw/zinc/21/51/21/522215121.db2.gz BGQXPICWGVDMGP-UHFFFAOYSA-N 0 1 451.914 4.589 50 10 JJCAMN COc1cc([N+](=O)[O-])c(Cl)cc1N=Cc1c(C)[nH]n(-c2ccc(Br)cc2)c1=O ZINC000008663714 522970360 /nfs/dbraw/zinc/97/03/60/522970360.db2.gz QDBKYAPRZKTIRY-LCYFTJDESA-N 0 1 465.691 4.738 50 10 JJCAMN C[C@@H]1CN(C(=O)c2cc3cc(C4(O)CC[NH+](Cc5cc(Cl)ccc5[O-])CC4)ccc3o2)C[C@H](C)O1 ZINC000014996443 524856819 /nfs/dbraw/zinc/85/68/19/524856819.db2.gz AOISLNMLWBSCIA-HDICACEKSA-N 0 1 499.007 4.525 50 10 JJCAMN O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=Cc1ccc(N2CCOCC2)cc1 ZINC000001155141 526942126 /nfs/dbraw/zinc/94/21/26/526942126.db2.gz CBJGHIOHHJWWNL-NTCAYCPXSA-N 0 1 462.358 4.502 50 10 JJCAMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc(F)cc2)o1 ZINC000001186795 527055634 /nfs/dbraw/zinc/05/56/34/527055634.db2.gz SCQUBMCIQPMHEO-BOPFTXTBSA-N 0 1 471.307 4.680 50 10 JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000000640723 553723459 /nfs/dbraw/zinc/72/34/59/553723459.db2.gz HLYGDOUYOOTCRU-UDWIEESQSA-N 0 1 493.357 4.807 50 10 JJCAMN COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000000666500 553742516 /nfs/dbraw/zinc/74/25/16/553742516.db2.gz WLLXPWSTDGNRJU-NDENLUEZSA-N 0 1 452.869 4.528 50 10 JJCAMN Cc1ccc(S(=O)(=O)Nc2c(C)cc(O)c(S(=O)(=O)c3ccc(Cl)cc3)c2C)cc1 ZINC000000856443 553800353 /nfs/dbraw/zinc/80/03/53/553800353.db2.gz ULOOCXGVHWNEEI-UHFFFAOYSA-N 0 1 465.980 4.604 50 10 JJCAMN Cc1ccc(OCCCn2cc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000002211748 554095680 /nfs/dbraw/zinc/09/56/80/554095680.db2.gz YHFWHRNYVXIROR-JLPGSUDCSA-N 0 1 483.524 4.674 50 10 JJCAMN COC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccccc4F)C3=O)o2)c(C)c1 ZINC000002736108 554319235 /nfs/dbraw/zinc/31/92/35/554319235.db2.gz OKAPAVWYXYZJLY-SFQUDFHCSA-N 0 1 464.474 4.852 50 10 JJCAMN CCOC(=O)c1oc2c(ccc([O-])c2C[N@H+]2CCC[C@@H](C)C2)c(=O)c1-c1ccccc1OC ZINC000009033600 554867933 /nfs/dbraw/zinc/86/79/33/554867933.db2.gz NLCQKVNXTOXWTL-MRXNPFEDSA-N 0 1 451.519 4.583 50 10 biogenic JJCAMN COc1ccc(N2CCN(CCCNC(=O)c3ccc(-n4c(C)cc5ccccc54)s3)CC2)cc1 ZINC000009229197 555003575 /nfs/dbraw/zinc/00/35/75/555003575.db2.gz SZCDUEJMCVMNOB-UHFFFAOYSA-N 0 1 488.657 4.951 50 10 JJCAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccccc1C ZINC000013810259 555625498 /nfs/dbraw/zinc/62/54/98/555625498.db2.gz QMHBZYXAVWRTBH-ZHZULCJRSA-N 0 1 478.932 4.576 50 10 JJCAMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=Cc1cccn1CCOc1ccc(Cl)cc1Cl ZINC000013940182 555650203 /nfs/dbraw/zinc/65/02/03/555650203.db2.gz BRKAYXRUDKSWPB-SFQUDFHCSA-N 0 1 474.300 4.969 50 10 JJCAMN CC[NH+]1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccc(Cl)cc4)c(C(F)(F)F)oc32)CC1 ZINC000019791824 556371119 /nfs/dbraw/zinc/37/11/19/556371119.db2.gz FLCXWRPIJAACBH-UHFFFAOYSA-N 0 1 466.887 4.975 50 10 JJCAMN CCOc1cccc(N2C(=O)/C(=C/c3cc(C)n(C4CCCCC4)c3C)C(=O)NC2=S)c1 ZINC000008441016 569590184 /nfs/dbraw/zinc/59/01/84/569590184.db2.gz NVVBMNGZFRBVRR-HYARGMPZSA-N 0 1 451.592 4.840 50 10 JJCAMN O=c1[nH]n(C2CCCCCCC2)c2nc3c4ccc(O)c(O)c4oc3c(-c3ccc[nH]c3=O)c12 ZINC000085876938 569715858 /nfs/dbraw/zinc/71/58/58/569715858.db2.gz YKGUWSRBTBTVCD-UHFFFAOYSA-N 0 1 460.490 4.676 50 10 biogenic JJCAMN COc1cc(-c2c3oc4c(ccc(O)c4O)c3nc3c2c(=O)[nH]n3C2CCCCC2)cc(O)c1O ZINC000085877524 569716136 /nfs/dbraw/zinc/71/61/36/569716136.db2.gz COHQBDIUHAYPNM-UHFFFAOYSA-N 0 1 477.473 4.627 50 10 biogenic JJCAMN COc1cc2c(cc1OC)C[N@@H+](Cc1c([O-])ccc3c(C)c(Cc4ccccc4)c(=O)oc31)CC2 ZINC000085878896 569716307 /nfs/dbraw/zinc/71/63/07/569716307.db2.gz JEHQKHLZUCYKBX-UHFFFAOYSA-N 0 1 471.553 4.973 50 10 biogenic JJCAMN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@@H](c1ccccc1Br)CC(=O)O2 ZINC000096115314 569734303 /nfs/dbraw/zinc/73/43/03/569734303.db2.gz BDDZRYXCXVYRSR-CYBMUJFWSA-N 0 1 495.281 4.780 50 10 biogenic JJCAMN O=C1C[C@H](c2ccc3ncccc3c2)c2c(c(O)c(=O)c3c(O)cc(-c4ccccc4)oc2-3)O1 ZINC000096115647 569734631 /nfs/dbraw/zinc/73/46/31/569734631.db2.gz NKCYPRNFHYRVEP-QGZVFWFLSA-N 0 1 451.434 4.860 50 10 biogenic JJCAMN CN(C)c1nc2ccccc2cc1[C@@H]1CC(=O)Oc2c(O)c(=O)c3c(O)cc(-c4ccccc4)oc-3c21 ZINC000096220934 569738640 /nfs/dbraw/zinc/73/86/40/569738640.db2.gz QGENDANZXWNCFS-KRWDZBQOSA-N 0 1 494.503 4.926 50 10 biogenic JJCAMN COC(=O)C[C@@H](c1ccc2ncccc2c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221166 569738662 /nfs/dbraw/zinc/73/86/62/569738662.db2.gz FYBGGLUFACHTSZ-SFHVURJKSA-N 0 1 483.476 4.820 50 10 biogenic JJCAMN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000101112530 569783249 /nfs/dbraw/zinc/78/32/49/569783249.db2.gz QIBAIFCRUICZRQ-MDWZMJQESA-N 0 1 470.552 4.979 50 10 JJCAMN COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3O)[C@@H]2C1=O ZINC000102761217 569822087 /nfs/dbraw/zinc/82/20/87/569822087.db2.gz YRJJLAGRSUMRBJ-JAXLGGSGSA-N 0 1 485.323 4.759 50 10 JJCAMN CCCCOC(=O)c1c(C)c(C(=O)OCCOC)sc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000044827069 569839385 /nfs/dbraw/zinc/83/93/85/569839385.db2.gz LGMNYJAVFMVGIT-XDJHFCHBSA-N 0 1 499.589 4.535 50 10 JJCAMN O=S(=O)(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)c1cccc2nonc21 ZINC000001032425 194006135 /nfs/dbraw/zinc/00/61/35/194006135.db2.gz USCMKEUVJQJLGD-UHFFFAOYSA-N 0 1 491.476 4.957 50 10 JJCAMN COc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2cccc(Cl)c2Cl)C1=O ZINC000001100997 194024278 /nfs/dbraw/zinc/02/42/78/194024278.db2.gz DZUDECRVBRMEMS-DHZHZOJOSA-N 0 1 486.174 4.596 50 10 JJCAMN CCOc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C(=O)NC2=S)cc1 ZINC000009907599 195018295 /nfs/dbraw/zinc/01/82/95/195018295.db2.gz TXYSPMMLYFXWEO-ATVHPVEESA-N 0 1 497.916 4.738 50 10 JJCAMN COc1ccc(N2CCN(CCCNC(=O)C3=Cc4sc5c(c4CS3)CCCC5)CC2)cc1 ZINC000020931385 195251552 /nfs/dbraw/zinc/25/15/52/195251552.db2.gz ZUJMSLFPJFBGBA-UHFFFAOYSA-N 0 1 483.703 4.552 50 10 JJCAMN CC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000001176675 518295645 /nfs/dbraw/zinc/29/56/45/518295645.db2.gz MBRWSHBRZOJBAJ-UNOMPAQXSA-N 0 1 495.354 4.743 50 10 JJCAMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCc1c(F)cccc1Cl ZINC000033333337 520621585 /nfs/dbraw/zinc/62/15/85/520621585.db2.gz ZJXJXFWYXJFVBU-AQTBWJFISA-N 0 1 466.896 4.918 50 10 JJCAMN CCOc1cc(/C=C2\C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)ccc1OC(=O)c1cccs1 ZINC000033333126 520628876 /nfs/dbraw/zinc/62/88/76/520628876.db2.gz RTVCEKFIXQRTIX-GZTJUZNOSA-N 0 1 482.945 4.789 50 10 JJCAMN CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(OCC)c1 ZINC000001195938 520846953 /nfs/dbraw/zinc/84/69/53/520846953.db2.gz MGPZJJFSLGSZGE-DHDCSXOGSA-N 0 1 465.358 4.622 50 10 JJCAMN CCOc1cccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(C)c(C)c4)c3C)C(=O)NC2=S)c1 ZINC000016693231 521381694 /nfs/dbraw/zinc/38/16/94/521381694.db2.gz VGTWSQSVHGNHLV-OYKKKHCWSA-N 0 1 473.598 4.941 50 10 JJCAMN CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@@H](c2ccccc2)[NH+]2CCN(C)CC2)c1[O-] ZINC000020412167 523843565 /nfs/dbraw/zinc/84/35/65/523843565.db2.gz BXMSMIBGVCCJMZ-HSZRJFAPSA-N 0 1 475.614 4.830 50 10 JJCAMN COc1ccccc1-c1cc2c(n(Cc3ccccc3)c1=O)CCN(Cc1c(O)cccc1OC)C2 ZINC000014749802 524269938 /nfs/dbraw/zinc/26/99/38/524269938.db2.gz AOSVZDQNJWEHDA-UHFFFAOYSA-N 0 1 482.580 4.845 50 10 JJCAMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1Br ZINC000000653691 553734221 /nfs/dbraw/zinc/73/42/21/553734221.db2.gz NWGKYABUIMETSA-IZZDOVSWSA-N 0 1 486.174 4.596 50 10 JJCAMN CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(c4ccccc4)C3=O)c2C)cc1 ZINC000000843475 553794226 /nfs/dbraw/zinc/79/42/26/553794226.db2.gz HXJDVGQCYISXLB-PXLXIMEGSA-N 0 1 473.554 4.942 50 10 JJCAMN CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCCOc1ccc(Cl)c(C)c1 ZINC000008408021 554577324 /nfs/dbraw/zinc/57/73/24/554577324.db2.gz BZJLTKLMZMLKTQ-CJLVFECKSA-N 0 1 492.959 4.966 50 10 JJCAMN O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc([N+](=O)[O-])cc1O ZINC000008763424 554663446 /nfs/dbraw/zinc/66/34/46/554663446.db2.gz QTTRILPZEADEEV-SFQUDFHCSA-N 0 1 477.589 4.762 50 10 JJCAMN COc1cc(-c2cc(=O)c3c(ccc(O)c3CN(C)Cc3ccccc3)o2)cc(OC)c1OC ZINC000008927007 554824500 /nfs/dbraw/zinc/82/45/00/554824500.db2.gz HKYLUQHIADCRGS-UHFFFAOYSA-N 0 1 461.514 4.823 50 10 JJCAMN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C(O)c2ccc(Cl)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000008964749 554838792 /nfs/dbraw/zinc/83/87/92/554838792.db2.gz ONIYFPDUNXFTST-YIPGRGJBSA-N 0 1 498.966 4.911 50 10 biogenic JJCAMN COc1cccc2cc(-c3cc(=O)oc4c3ccc([O-])c4C[N@@H+]3C[C@H](C)C[C@H](C)C3)c(=O)oc21 ZINC000009109397 554897728 /nfs/dbraw/zinc/89/77/28/554897728.db2.gz HGWNUHQWPVTUAV-IYBDPMFKSA-N 0 1 461.514 4.759 50 10 biogenic JJCAMN COc1cc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)ccc1O ZINC000009216773 554985262 /nfs/dbraw/zinc/98/52/62/554985262.db2.gz FRBALMWQEZQDLO-DEOSSOPVSA-N 0 1 455.558 4.937 50 10 JJCAMN COc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccccc1 ZINC000009260384 555034756 /nfs/dbraw/zinc/03/47/56/555034756.db2.gz AGKHHWLJJIPFDP-HYARGMPZSA-N 0 1 472.566 4.722 50 10 JJCAMN Cc1ccc(Cn2cc(/C=C3/C(=O)NC(=S)N(c4ccccc4F)C3=O)c3ccccc32)cc1 ZINC000009311459 555088159 /nfs/dbraw/zinc/08/81/59/555088159.db2.gz HOHBLQDFCOUHON-STZFKDTASA-N 0 1 469.541 4.968 50 10 JJCAMN CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)o2)cc1 ZINC000013801688 555621878 /nfs/dbraw/zinc/62/18/78/555621878.db2.gz XVBVSRMIWGWZGX-UYRXBGFRSA-N 0 1 480.929 4.608 50 10 JJCAMN COc1ccc(-c2ccc(C=C3C(=O)NC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238481 555732224 /nfs/dbraw/zinc/73/22/24/555732224.db2.gz SKDGLMOSAZWVKE-VCRXTVNUSA-N 0 1 461.430 4.927 50 10 JJCAMN O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1cccn1-c1ccc(Cl)cc1 ZINC000012363124 555958565 /nfs/dbraw/zinc/95/85/65/555958565.db2.gz HNBWFUNMYNCGCR-PDGQHHTCSA-N 0 1 486.778 4.725 50 10 JJCAMN O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000015799686 556008053 /nfs/dbraw/zinc/00/80/53/556008053.db2.gz ZXWRIUKFJPVVNM-GZTJUZNOSA-N 0 1 471.307 4.680 50 10 JJCAMN C/C(=C1/C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1)N1CCN(C)CC1 ZINC000016949264 556183564 /nfs/dbraw/zinc/18/35/64/556183564.db2.gz YSYWMXHWPBILKI-JWGURIENSA-N 0 1 498.077 4.966 50 10 JJCAMN CCOc1ccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1 ZINC000017307604 556255261 /nfs/dbraw/zinc/25/52/61/556255261.db2.gz KOQYPSNSXBVMAJ-NDEPHWFRSA-N 0 1 457.618 4.610 50 10 JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1ccc(C)cc1 ZINC000008453146 569591331 /nfs/dbraw/zinc/59/13/31/569591331.db2.gz PRHMTNVMIUOSRT-PXLXIMEGSA-N 0 1 492.959 4.966 50 10 JJCAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1ccc(C)cc1 ZINC000033784477 569634915 /nfs/dbraw/zinc/63/49/15/569634915.db2.gz PRHMTNVMIUOSRT-JCMHNJIXSA-N 0 1 492.959 4.966 50 10 JJCAMN Cc1ccc(COc2ccc(Br)cc2/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000035190592 569677976 /nfs/dbraw/zinc/67/79/76/569677976.db2.gz NRBRBYVBOMTWGN-STZFKDTASA-N 0 1 463.331 4.798 50 10 JJCAMN CN(C)c1ccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000071328672 569697019 /nfs/dbraw/zinc/69/70/19/569697019.db2.gz OVTBTQBBHRBHCV-OAQYLSRUSA-N 0 1 468.962 4.737 50 10 JJCAMN CCN(CC)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102748731 569820549 /nfs/dbraw/zinc/82/05/49/569820549.db2.gz SRPBONRGTZUWMR-TWJOJJKGSA-N 0 1 455.558 4.892 50 10 JJCAMN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3O)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000102760943 569822101 /nfs/dbraw/zinc/82/21/01/569822101.db2.gz RZOPRTLUUCKVMN-JAXLGGSGSA-N 0 1 469.324 4.746 50 10 JJCAMN COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3O)[C@H]2C1=O ZINC000245329242 570066141 /nfs/dbraw/zinc/06/61/41/570066141.db2.gz YRJJLAGRSUMRBJ-KCZVDYSFSA-N 0 1 485.323 4.759 50 10 JJCAMN CCN(CC)c1ccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c(OC(C)C)c1 ZINC000001004185 194001826 /nfs/dbraw/zinc/00/18/26/194001826.db2.gz FKGLRISPWBXIPW-MOSHPQCFSA-N 0 1 472.383 4.544 50 10 JJCAMN CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)o2)cc1 ZINC000001138326 194043306 /nfs/dbraw/zinc/04/33/06/194043306.db2.gz WOCCUTZRSLOYMS-CPNJWEJPSA-N 0 1 464.474 4.934 50 10 JJCAMN COc1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(c4ccccc4)C3=O)c2C)c([N+](=O)[O-])c1 ZINC000001139230 194043863 /nfs/dbraw/zinc/04/38/63/194043863.db2.gz GVZVOFKMUIHARX-XDHOZWIPSA-N 0 1 476.514 4.683 50 10 JJCAMN O=C1NC(=O)C(=Cc2cc(Br)ccc2OCc2cccc3ccccc32)C(=O)N1 ZINC000001215443 194072724 /nfs/dbraw/zinc/07/27/24/194072724.db2.gz XSXYJICKHCQZIU-UHFFFAOYSA-N 0 1 451.276 4.771 50 10 JJCAMN CCOc1ccc2ccc(OCC)c(/C=C3/C(=O)NC(=S)N(c4ccccc4F)C3=O)c2c1 ZINC000001407211 194116017 /nfs/dbraw/zinc/11/60/17/194116017.db2.gz CKYGOSNHYVIUNC-RGEXLXHISA-N 0 1 464.518 4.608 50 10 JJCAMN Cc1cc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)ccc1OCCC(C)C ZINC000001853193 194150124 /nfs/dbraw/zinc/15/01/24/194150124.db2.gz JNULYZKXUXWFDB-UHFFFAOYSA-N 0 1 458.518 4.862 50 10 JJCAMN O=C1N[C@H](c2cc(Br)cc(Br)c2O)Nc2sc3c(c21)CCCC3 ZINC000003186519 194236040 /nfs/dbraw/zinc/23/60/40/194236040.db2.gz ZBCRDGBHAOHKGC-AWEZNQCLSA-N 0 1 458.175 4.712 50 10 JJCAMN COc1ccc(O)c(CN2CCOc3c(cc(-c4ccccc4C)cc3O[C@H]3CCOC3)C2)c1 ZINC000014882547 524746271 /nfs/dbraw/zinc/74/62/71/524746271.db2.gz ZBBNYTMURYAMMG-DEOSSOPVSA-N 0 1 461.558 4.939 50 10 JJCAMN Cc1ccc(NC(=O)COc2ccccc2C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1 ZINC000033397440 525071504 /nfs/dbraw/zinc/07/15/04/525071504.db2.gz NGYQSMLTNVWJSM-KGENOOAVSA-N 0 1 489.528 4.823 50 10 JJCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000001163622 526086428 /nfs/dbraw/zinc/08/64/28/526086428.db2.gz WMZZXWBPKBHQGL-DJKKODMXSA-N 0 1 463.490 4.634 50 10 JJCAMN Cc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000033352794 526091168 /nfs/dbraw/zinc/09/11/68/526091168.db2.gz HVDHKGCWRKMQFU-ODLFYWEKSA-N 0 1 468.307 4.952 50 10 JJCAMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000001182367 526941947 /nfs/dbraw/zinc/94/19/47/526941947.db2.gz SFMKVZLKCKSHQV-CPNJWEJPSA-N 0 1 477.473 4.985 50 10 JJCAMN COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(NC(C)=O)cc4)c3C)C(=O)NC2=S)cc1 ZINC000000660998 553739189 /nfs/dbraw/zinc/73/91/89/553739189.db2.gz XKYLZPVQSDODCX-OEAKJJBVSA-N 0 1 488.569 4.733 50 10 JJCAMN Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000000977499 553889681 /nfs/dbraw/zinc/88/96/81/553889681.db2.gz GSGVRKDVFKMHGR-BKUYFWCQSA-N 0 1 494.414 4.996 50 10 JJCAMN COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)c2C)c(C)c1 ZINC000000980528 553890755 /nfs/dbraw/zinc/89/07/55/553890755.db2.gz LJWSBTJGKYJNFY-FYJGNVAPSA-N 0 1 491.544 5.000 50 10 JJCAMN Cc1ccc(C)c(OCCCn2cc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)c1 ZINC000002263534 554123443 /nfs/dbraw/zinc/12/34/43/554123443.db2.gz ADUMAFPZQYXZDU-JLPGSUDCSA-N 0 1 497.551 4.982 50 10 JJCAMN CCOC(=O)c1oc2c(ccc([O-])c2C[N@H+]2CCCC[C@H]2C)c(=O)c1-c1ccc(OC)c(OC)c1 ZINC000006492477 554546368 /nfs/dbraw/zinc/54/63/68/554546368.db2.gz XVOXEKUSJDKXBC-MRXNPFEDSA-N 0 1 481.545 4.734 50 10 biogenic JJCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c(C)n1-c1cccnc1 ZINC000008743505 554646182 /nfs/dbraw/zinc/64/61/82/554646182.db2.gz UDKLCDPQEKSSHM-VXLYETTFSA-N 0 1 481.375 4.923 50 10 JJCAMN Cc1ccc(OCCn2cc(/C=C3\C(=O)NC(=O)N(Cc4ccccc4)C3=O)c3ccccc32)cc1 ZINC000009113852 554900903 /nfs/dbraw/zinc/90/09/03/554900903.db2.gz FQORYKUFRSSUFQ-KOEQRZSOSA-N 0 1 479.536 4.691 50 10 JJCAMN COc1cc(C2=NN3[C@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)ccc1O ZINC000009216776 554985308 /nfs/dbraw/zinc/98/53/08/554985308.db2.gz FRBALMWQEZQDLO-XMMPIXPASA-N 0 1 455.558 4.937 50 10 JJCAMN Cc1cc(/C=C2/C(=O)NC(=S)N(c3cccc(C)c3)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000009311818 555088286 /nfs/dbraw/zinc/08/82/86/555088286.db2.gz BAOXLOBYGHEPOF-HAHDFKILSA-N 0 1 466.566 4.782 50 10 JJCAMN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3O)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000013787921 555619738 /nfs/dbraw/zinc/61/97/38/555619738.db2.gz GOSURHXZEBZUIP-SVFBPWRDSA-N 0 1 473.287 4.889 50 10 JJCAMN CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(C)c(C)c4)C3=O)o2)ccc1Cl ZINC000013810514 555625838 /nfs/dbraw/zinc/62/58/38/555625838.db2.gz MEZMZMVPNZEBJX-MOSHPQCFSA-N 0 1 464.905 4.855 50 10 JJCAMN O=S(=O)([N-]c1cccc(N2CCC([NH2+][C@@H]3CCc4ccccc43)CC2)c1)c1ccc(F)cc1 ZINC000011912261 555860611 /nfs/dbraw/zinc/86/06/11/555860611.db2.gz AEZGUINLRULHBD-AREMUKBSSA-N 0 1 465.594 4.872 50 10 JJCAMN Cc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1cc(Cl)cc(Cl)c1 ZINC000018190201 556300905 /nfs/dbraw/zinc/30/09/05/556300905.db2.gz WVBLJRAWJGSCSO-GXHLCREISA-N 0 1 458.301 4.656 50 10 JJCAMN COc1ccc(N2CC[NH+](Cc3c([O-])ccc4c(=O)c(-c5ccccc5OC)coc43)CC2)cc1 ZINC000032501381 556437011 /nfs/dbraw/zinc/43/70/11/556437011.db2.gz UJWNYNSVQAKYMK-UHFFFAOYSA-N 0 1 472.541 4.505 50 10 JJCAMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCCOc1cc(C)cc(C)c1 ZINC000034688066 569645580 /nfs/dbraw/zinc/64/55/80/569645580.db2.gz BWZTXIXUIWFNQP-ULJHMMPZSA-N 0 1 472.541 4.621 50 10 JJCAMN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@H](c1ccc3ncccc3c1)CC(=O)O2 ZINC000096116176 569735067 /nfs/dbraw/zinc/73/50/67/569735067.db2.gz IWUKCGVQEQINAQ-INIZCTEOSA-N 0 1 467.433 4.566 50 10 biogenic JJCAMN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@@H](c1ccc3ncccc3c1)CC(=O)O2 ZINC000096116177 569735083 /nfs/dbraw/zinc/73/50/83/569735083.db2.gz IWUKCGVQEQINAQ-MRXNPFEDSA-N 0 1 467.433 4.566 50 10 biogenic JJCAMN CCOC(=O)C(=C(C)NCc1ccccc1)c1c(O)cc(Br)c(O)c1Br ZINC000100205330 569755394 /nfs/dbraw/zinc/75/53/94/569755394.db2.gz DQJTVJPRMLVSTP-RVDMUPIBSA-N 0 1 485.172 4.707 50 10 JJCAMN Cc1cc(Br)ccc1N1C(=O)/C(=C\c2cccn2-c2ccc(F)cc2)C(=O)NC1=S ZINC000100310865 569757302 /nfs/dbraw/zinc/75/73/02/569757302.db2.gz WKAZZKJQNAASCB-PDGQHHTCSA-N 0 1 484.350 4.519 50 10 JJCAMN CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1ccc2c3c1cccc3C(=O)N(C)C2=O ZINC000101113973 569783400 /nfs/dbraw/zinc/78/34/00/569783400.db2.gz HIGGDQSQDHUKBE-XDHOZWIPSA-N 0 1 489.329 4.547 50 10 JJCAMN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc2c3c1cccc3C(=O)N(C)C2=O ZINC000101113973 569783401 /nfs/dbraw/zinc/78/34/01/569783401.db2.gz HIGGDQSQDHUKBE-XDHOZWIPSA-N 0 1 489.329 4.547 50 10 JJCAMN Cc1ccccc1N1Oc2c(O)n(-c3ccc(Cl)cc3)c(O)c2[C@H]1c1ccc(N(C)C)cc1 ZINC000238900764 570047548 /nfs/dbraw/zinc/04/75/48/570047548.db2.gz JUCJQPXQYLYHBW-VXNXHJTFSA-N 0 1 461.949 4.766 50 10 JJCAMN Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H]1c1ccc(N(C)C)cc1 ZINC000238900764 570047550 /nfs/dbraw/zinc/04/75/50/570047550.db2.gz JUCJQPXQYLYHBW-VXNXHJTFSA-N 0 1 461.949 4.766 50 10 JJCAMN COc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000001011732 194002902 /nfs/dbraw/zinc/00/29/02/194002902.db2.gz MFLWQXIXHSHUSH-NDENLUEZSA-N 0 1 452.869 4.528 50 10 JJCAMN Cc1c(Cl)cccc1N1C(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)NC1=S ZINC000001135765 194041849 /nfs/dbraw/zinc/04/18/49/194041849.db2.gz ONKCJGWBOSTKME-VGOFMYFVSA-N 0 1 474.767 4.724 50 10 JJCAMN O=C1N[C@@H](c2cc(Br)cc(Br)c2O)Nc2sc3c(c21)CCCC3 ZINC000003186517 194236087 /nfs/dbraw/zinc/23/60/87/194236087.db2.gz ZBCRDGBHAOHKGC-CQSZACIVSA-N 0 1 458.175 4.712 50 10 JJCAMN CCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)C(=O)NC2=S)cc1 ZINC000009425275 194767147 /nfs/dbraw/zinc/76/71/47/194767147.db2.gz JUIKIBUXGHPOLX-HMAPJEAMSA-N 0 1 479.989 4.978 50 10 JJCAMN O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\c1cn(CCOc2ccccc2F)c2ccccc12 ZINC000012630363 195062403 /nfs/dbraw/zinc/06/24/03/195062403.db2.gz LAVMDAUJILLFCX-JWGURIENSA-N 0 1 483.499 4.521 50 10 JJCAMN CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1F ZINC000012868163 195162516 /nfs/dbraw/zinc/16/25/16/195162516.db2.gz NKZILFSWQOZCHC-XSFVSMFZSA-N 0 1 466.509 4.598 50 10 JJCAMN CN(C)c1ccc([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCN(CCO)CC2)cc1 ZINC000021486716 195302845 /nfs/dbraw/zinc/30/28/45/195302845.db2.gz ZEFVLIDAULRUJN-AREMUKBSSA-N 0 1 467.698 4.753 50 10 JJCAMN COc1ccc(N2CCN(CCCNC(=O)C34C[C@@H]5C[C@H](C3)CC(c3ccccc3)(C5)C4)CC2)cc1 ZINC000057910142 195360711 /nfs/dbraw/zinc/36/07/11/195360711.db2.gz VZZUDRCVKLZGRQ-YERGFUTFSA-N 0 1 487.688 4.862 50 10 JJCAMN CCOc1ccccc1N1CCN(Cc2cc(Br)cc(Br)c2O)CC1 ZINC000016662930 521519088 /nfs/dbraw/zinc/51/90/88/521519088.db2.gz VZLUJMKSSCKKGL-UHFFFAOYSA-N 0 1 470.205 4.638 50 10 JJCAMN COc1ccc(-c2coc3c(ccc([O-])c3C[NH+]3CCN(c4ccc(OC)cc4)CC3)c2=O)cc1 ZINC000041585804 523156877 /nfs/dbraw/zinc/15/68/77/523156877.db2.gz FKMBUNLLRXKLIT-UHFFFAOYSA-N 0 1 472.541 4.505 50 10 JJCAMN CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCc1c(F)cccc1Cl ZINC000000666022 553742263 /nfs/dbraw/zinc/74/22/63/553742263.db2.gz ZJXJXFWYXJFVBU-QGOAFFKASA-N 0 1 466.896 4.918 50 10 JJCAMN CCOC(=O)c1oc2c(ccc([O-])c2C[N@H+]2CCCC[C@@H]2C)c(=O)c1-c1ccc(OC)cc1 ZINC000008817577 554700385 /nfs/dbraw/zinc/70/03/85/554700385.db2.gz ZYFMAVKIDAQEPE-INIZCTEOSA-N 0 1 451.519 4.725 50 10 biogenic JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000008861573 554758699 /nfs/dbraw/zinc/75/86/99/554758699.db2.gz PLRJGXRRGBJLPV-YBFXNURJSA-N 0 1 497.320 4.637 50 10 JJCAMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000009046664 554870757 /nfs/dbraw/zinc/87/07/57/554870757.db2.gz DUISTVSWODOTSU-BKUYFWCQSA-N 0 1 460.515 4.553 50 10 JJCAMN Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C(=O)NC2=S)cc1 ZINC000009295817 555072130 /nfs/dbraw/zinc/07/21/30/555072130.db2.gz WUTPSQBDOACIRO-GZTJUZNOSA-N 0 1 467.890 4.648 50 10 JJCAMN COc1ccc(OC)c(N2C(=O)/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C(=O)NC2=S)c1 ZINC000009327369 555097468 /nfs/dbraw/zinc/09/74/68/555097468.db2.gz HCMBWEPPQOBCTC-HMAPJEAMSA-N 0 1 497.576 4.538 50 10 JJCAMN Cc1cccc(N2C(=O)/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C(=O)NC2=S)c1 ZINC000009335008 555102510 /nfs/dbraw/zinc/10/25/10/555102510.db2.gz GCQAIKLAUPIXAH-HAHDFKILSA-N 0 1 451.551 4.829 50 10 JJCAMN Cc1ccccc1OCCCn1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000009678627 555402817 /nfs/dbraw/zinc/40/28/17/555402817.db2.gz PJRDSTJLCGLSIV-KQWNVCNZSA-N 0 1 483.524 4.674 50 10 JJCAMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12 ZINC000013536976 555488688 /nfs/dbraw/zinc/48/86/88/555488688.db2.gz ZNBMWPYADCBZSN-CIAFOILYSA-N 0 1 459.889 4.598 50 10 JJCAMN CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000013778554 555617742 /nfs/dbraw/zinc/61/77/42/555617742.db2.gz ATAIQLAAFSDANW-KJYTXNCISA-N 0 1 465.638 4.848 50 10 biogenic,in-vitro JJCAMN COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1C(=O)N1CCCC1 ZINC000013856394 555634728 /nfs/dbraw/zinc/63/47/28/555634728.db2.gz UKRAKPDSXLCUBC-UHFFFAOYSA-N 0 1 498.988 4.616 50 10 JJCAMN CCc1cccc(C)c1-n1c(C)cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c1C ZINC000015012842 555854728 /nfs/dbraw/zinc/85/47/28/555854728.db2.gz HDEHUPZQRFLIMX-HMAPJEAMSA-N 0 1 461.562 4.935 50 10 JJCAMN COc1ccc(N2CCN(CCNc3ncnc4scc(-c5ccc(F)cc5)c43)CC2)cc1 ZINC000021643031 555855624 /nfs/dbraw/zinc/85/56/24/555855624.db2.gz UWZLZKOIOYDCSI-UHFFFAOYSA-N 0 1 463.582 4.740 50 10 JJCAMN COc1ccc(S[C@@H]2C[C@@H](C(=O)Nc3ccc4nccnc4c3)N(Cc3ccccc3O)C2)cc1 ZINC000012099745 555907018 /nfs/dbraw/zinc/90/70/18/555907018.db2.gz BAPDJFMQZDUQPR-RDGATRHJSA-N 0 1 486.597 4.718 50 10 JJCAMN CC[C@@H](C)Oc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000012342308 555954863 /nfs/dbraw/zinc/95/48/63/555954863.db2.gz FGGGUNMYRWFCLJ-YUSFRKCESA-N 0 1 477.355 4.597 50 10 JJCAMN CCc1cccc(C)c1-n1c(C)cc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)c1C ZINC000012363109 555958667 /nfs/dbraw/zinc/95/86/67/555958667.db2.gz AYAJAFOCFVIILT-HAHDFKILSA-N 0 1 473.598 4.805 50 10 JJCAMN CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccccc3O)ccc2Cl)cc1 ZINC000012526359 555994783 /nfs/dbraw/zinc/99/47/83/555994783.db2.gz JNQFDUVDHCLQJX-HNNXBMFYSA-N 0 1 474.966 4.736 50 10 JJCAMN O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000012585011 556082752 /nfs/dbraw/zinc/08/27/52/556082752.db2.gz FQWDMFUZGCGJFM-UHFFFAOYSA-N 0 1 458.945 4.510 50 10 JJCAMN CCN(CC)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000018179903 556299028 /nfs/dbraw/zinc/29/90/28/556299028.db2.gz SRPBONRGTZUWMR-CYXNTTPDSA-N 0 1 455.558 4.892 50 10 JJCAMN CCOc1ccccc1Oc1c(=O)c2ccc([O-])c(CN3CC[NH+](CC)CC3)c2oc1C(F)(F)F ZINC000019793185 556372675 /nfs/dbraw/zinc/37/26/75/556372675.db2.gz ANLGBZMFXQKYCE-UHFFFAOYSA-N 0 1 492.494 4.846 50 10 JJCAMN OCCOCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000031938651 556411691 /nfs/dbraw/zinc/41/16/91/556411691.db2.gz KZLMZAAAQRUNKZ-DENHBWNVSA-N 0 1 478.580 4.618 50 10 JJCAMN O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1O ZINC000008714030 569596243 /nfs/dbraw/zinc/59/62/43/569596243.db2.gz KPQNYYOFUSPRNY-YVLHZVERSA-N 0 1 477.951 4.574 50 10 JJCAMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCCCOc1ccc(C)cc1 ZINC000035190561 569677961 /nfs/dbraw/zinc/67/79/61/569677961.db2.gz RETWOFPUKCRNGV-MOHJPFBDSA-N 0 1 472.541 4.703 50 10 JJCAMN COC(=O)C[C@@H](c1ccc(SC)cc1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221754 569739053 /nfs/dbraw/zinc/73/90/53/569739053.db2.gz NKHGRSSWPYOSKU-KRWDZBQOSA-N 0 1 478.522 4.994 50 10 biogenic JJCAMN O=C1C[C@@H](N2C(=O)C(=Cc3ccc(Cl)cc3)SC2=S)C(=O)N1c1ccc(Cl)cc1 ZINC000100143763 569753796 /nfs/dbraw/zinc/75/37/96/569753796.db2.gz QDZYAHHBKWDCSG-AVIKPIRVSA-N 0 1 463.367 4.527 50 10 JJCAMN O=C1CC(N2C(=O)C(=Cc3ccc(Cl)cc3)SC2=S)C(=O)N1c1ccc(Cl)cc1 ZINC000100143763 569753798 /nfs/dbraw/zinc/75/37/98/569753798.db2.gz QDZYAHHBKWDCSG-AVIKPIRVSA-N 0 1 463.367 4.527 50 10 JJCAMN COc1cccc([C@@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)c1O ZINC000102740216 569819076 /nfs/dbraw/zinc/81/90/76/569819076.db2.gz SWQASVHFACEOHY-TUNNFDKTSA-N 0 1 485.323 4.759 50 10 JJCAMN CCn1cc(Br)c(C(=O)[N-]c2cc(Br)ccc2[N+](=O)NC(C)(C)C)n1 ZINC000225429062 569996292 /nfs/dbraw/zinc/99/62/92/569996292.db2.gz DVMIBASTRBPXOT-UHFFFAOYSA-O 0 1 474.177 4.964 50 10 JJCAMN COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3O)[C@@H]2C1=O ZINC000230037843 570043873 /nfs/dbraw/zinc/04/38/73/570043873.db2.gz YRJJLAGRSUMRBJ-TUNNFDKTSA-N 0 1 485.323 4.759 50 10 JJCAMN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C(O)c2ccccc2Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000245309368 570063014 /nfs/dbraw/zinc/06/30/14/570063014.db2.gz CIQOCJARJXPGFH-QNVWVOQGSA-N 0 1 498.966 4.911 50 10 JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccccc1C ZINC000001743849 194133223 /nfs/dbraw/zinc/13/32/23/194133223.db2.gz QMHBZYXAVWRTBH-XSFVSMFZSA-N 0 1 478.932 4.576 50 10 JJCAMN Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1cc(C)c(Br)c(C)c1 ZINC000004087152 194376536 /nfs/dbraw/zinc/37/65/36/194376536.db2.gz DLAVIVSWUYLBEP-RGVLZGJSSA-N 0 1 496.361 4.728 50 10 JJCAMN COc1ccc(-c2csc3ncnc(NCCN4CCN(c5ccc(OC)cc5)CC4)c23)cc1 ZINC000021643158 195318960 /nfs/dbraw/zinc/31/89/60/195318960.db2.gz TWMXDDHHQPLKHW-UHFFFAOYSA-N 0 1 475.618 4.610 50 10 JJCAMN COc1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(c4cccc(F)c4)C3=O)c2C)c([N+](=O)[O-])c1 ZINC000001160906 523315115 /nfs/dbraw/zinc/31/51/15/523315115.db2.gz ZMLGSPBMUJASTB-VXLYETTFSA-N 0 1 494.504 4.822 50 10 JJCAMN CCc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000016161659 523965862 /nfs/dbraw/zinc/96/58/62/523965862.db2.gz GILNPLSAJGBWGS-XLNRJJMWSA-N 0 1 486.528 4.869 50 10 JJCAMN C[C@@H]1CCCCN1C(=O)Cn1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 ZINC000033458376 524091034 /nfs/dbraw/zinc/09/10/34/524091034.db2.gz AXGRXXDVBKCUSH-SYVPYPDPSA-N 0 1 484.556 4.545 50 10 JJCAMN COc1ccc(N2CCN(CCCNC(=O)c3ccc4nc(CCc5ccccc5)oc4c3)CC2)cc1 ZINC000008611121 524422767 /nfs/dbraw/zinc/42/27/67/524422767.db2.gz CHWMWCOQPMIZIP-UHFFFAOYSA-N 0 1 498.627 4.564 50 10 JJCAMN O=C1NC(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1cc2c3c(c1)CCCN3CCC2 ZINC000009009362 527046583 /nfs/dbraw/zinc/04/65/83/527046583.db2.gz GAAXWCLLIVPWDC-XDHOZWIPSA-N 0 1 471.504 4.647 50 10 JJCAMN O=C1NC(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1ccc(Br)cc1 ZINC000001198436 527056313 /nfs/dbraw/zinc/05/63/13/527056313.db2.gz LROMZPPDBGKTEQ-KPKJPENVSA-N 0 1 456.148 4.587 50 10 JJCAMN CCN(CC)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000096297467 535688494 /nfs/dbraw/zinc/68/84/94/535688494.db2.gz SRPBONRGTZUWMR-NXCFDTQHSA-N 0 1 455.558 4.892 50 10 JJCAMN COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(OC)c4)c3C)C(=O)NC2=S)cc1 ZINC000000660423 553738917 /nfs/dbraw/zinc/73/89/17/553738917.db2.gz FZBCJTJNNIACIB-LPYMAVHISA-N 0 1 461.543 4.783 50 10 JJCAMN COC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(c4cccc(F)c4)C3=O)c2C)c1C ZINC000000661167 553739573 /nfs/dbraw/zinc/73/95/73/553739573.db2.gz OMCNSPLDROAWKJ-CIAFOILYSA-N 0 1 491.544 5.000 50 10 JJCAMN Cc1cccc(N2C(=O)C(=Cc3cn(CC(=O)NCc4ccco4)c4ccccc34)C(=O)NC2=S)c1 ZINC000000883634 553820515 /nfs/dbraw/zinc/82/05/15/553820515.db2.gz CRJLOYMPGJWXJU-LPYMAVHISA-N 0 1 498.564 4.531 50 10 JJCAMN CN(C)c1ccc(-n2cccc2C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000002163193 554074898 /nfs/dbraw/zinc/07/48/98/554074898.db2.gz WMMSFWJVKVXICM-XSFVSMFZSA-N 0 1 495.402 4.977 50 10 JJCAMN CCCCCCN1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CCN3Cc2ccccc2Cl)C1=O ZINC000002361824 554166197 /nfs/dbraw/zinc/16/61/97/554166197.db2.gz YLITUIWNNSXKAH-LTGZKZEYSA-N 0 1 465.981 4.945 50 10 JJCAMN CCOC(=O)c1oc2c(ccc([O-])c2C[N@H+]2CCC[C@H](C)C2)c(=O)c1-c1ccccc1OC ZINC000009033598 554867873 /nfs/dbraw/zinc/86/78/73/554867873.db2.gz NLCQKVNXTOXWTL-INIZCTEOSA-N 0 1 451.519 4.583 50 10 biogenic JJCAMN CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000009089903 554890718 /nfs/dbraw/zinc/89/07/18/554890718.db2.gz ATAIQLAAFSDANW-ITHJLQSDSA-N 0 1 465.638 4.848 50 10 biogenic,in-vitro JJCAMN COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nc(-c4cccs4)n[nH]3)c2C)cc1 ZINC000009349165 555115817 /nfs/dbraw/zinc/11/58/17/555115817.db2.gz XLOKFGZZVYSRGE-UHFFFAOYSA-N 0 1 452.561 4.702 50 10 JJCAMN Cc1cccc(OCCCOc2ccc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)cc2)c1 ZINC000013549502 555491059 /nfs/dbraw/zinc/49/10/59/555491059.db2.gz CRPBAJABKSRKBI-XQNSMLJCSA-N 0 1 460.486 4.938 50 10 JJCAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(F)c1 ZINC000010060000 555611709 /nfs/dbraw/zinc/61/17/09/555611709.db2.gz SKNGTYBHKPWKBP-ODLFYWEKSA-N 0 1 452.869 4.528 50 10 JJCAMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=Cc1cccn1CCOc1cc(Cl)ccc1Cl ZINC000013894326 555641822 /nfs/dbraw/zinc/64/18/22/555641822.db2.gz ZMSSRLCGJUQNHP-SFQUDFHCSA-N 0 1 474.300 4.969 50 10 JJCAMN COc1ccc(N2CCN(C[C@H](O)COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1 ZINC000020110082 555645947 /nfs/dbraw/zinc/64/59/47/555645947.db2.gz PUECVCSPYSIXSA-JFEPRVOOSA-N 0 1 476.661 4.725 50 10 JJCAMN CCOc1c(Cl)cc(/C=C2/C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc1OC ZINC000015013469 555855180 /nfs/dbraw/zinc/85/51/80/555855180.db2.gz MHSOJJPGHDPDMY-YVLHZVERSA-N 0 1 458.967 4.702 50 10 JJCAMN COc1ccc(CCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1 ZINC000016914041 556177919 /nfs/dbraw/zinc/17/79/19/556177919.db2.gz ZKXGSUNQEASFMQ-NDEPHWFRSA-N 0 1 457.618 4.610 50 10 JJCAMN Cc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000018190322 556300814 /nfs/dbraw/zinc/30/08/14/556300814.db2.gz BRGIQPUSGXBJHA-MFOYZWKCSA-N 0 1 458.301 4.656 50 10 JJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1ccccc1 ZINC000008453150 569591306 /nfs/dbraw/zinc/59/13/06/569591306.db2.gz TWTDNABFTRZMGW-RCCKNPSSSA-N 0 1 478.932 4.658 50 10 JJCAMN CC(C)Oc1ccccc1[C@H]1CC(=O)Oc2cc(=O)c3c(O)cc(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096114631 569733600 /nfs/dbraw/zinc/73/36/00/569733600.db2.gz HRQRAFCZQVOBCG-MRXNPFEDSA-N 0 1 474.465 4.805 50 10 biogenic JJCAMN O=C1C[C@@H](c2ccc3ncccc3c2)c2c(c(O)c(=O)c3c(O)cc(-c4ccccc4)oc2-3)O1 ZINC000096115646 569734691 /nfs/dbraw/zinc/73/46/91/569734691.db2.gz NKCYPRNFHYRVEP-KRWDZBQOSA-N 0 1 451.434 4.860 50 10 biogenic JJCAMN O=C1C[C@H](C2=Cc3ccccc3OC2)c2c(c(O)c(=O)c3c(O)cc(-c4ccccc4)oc2-3)O1 ZINC000096115908 569734827 /nfs/dbraw/zinc/73/48/27/569734827.db2.gz MAUAIVCXWVZTEQ-QGZVFWFLSA-N 0 1 454.434 4.740 50 10 biogenic JJCAMN O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c1c2[C@@H](C2=Cc3ccccc3OC2)CC(=O)O1 ZINC000096115908 569734828 /nfs/dbraw/zinc/73/48/28/569734828.db2.gz MAUAIVCXWVZTEQ-QGZVFWFLSA-N 0 1 454.434 4.740 50 10 biogenic JJCAMN COC(=O)C[C@H](C1=Cc2ccccc2OC1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096220931 569738643 /nfs/dbraw/zinc/73/86/43/569738643.db2.gz ZRESDDGKBKRJFQ-GOSISDBHSA-N 0 1 486.476 4.700 50 10 biogenic JJCAMN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@H](c1cccc3cccnc31)CC(=O)O2 ZINC000096222452 569739639 /nfs/dbraw/zinc/73/96/39/569739639.db2.gz DKYHDVPTDHJQSM-INIZCTEOSA-N 0 1 467.433 4.566 50 10 biogenic JJCAMN CCOC(=O)c1sc(N=Cc2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)c(C(=O)OCC)c1C ZINC000100535650 569764054 /nfs/dbraw/zinc/76/40/54/569764054.db2.gz GHIGOZGVGGGOSW-WJDWOHSUSA-N 0 1 475.954 4.782 50 10 JJCAMN CCOC(=O)c1sc(N=Cc2c(C)[nH]n(-c3ccc(C)cc3C)c2=O)c(C(=O)OCC)c1C ZINC000101113841 569783357 /nfs/dbraw/zinc/78/33/57/569783357.db2.gz FTPUCZHWXUXUIO-SFQUDFHCSA-N 0 1 469.563 4.745 50 10 JJCAMN CCOC(=O)c1c(N=Cc2c(C)[nH]n(-c3ccc(Br)cc3)c2=O)sc2c1CCC2 ZINC000101144155 569784396 /nfs/dbraw/zinc/78/43/96/569784396.db2.gz BUGUENGYFITOOU-WJDWOHSUSA-N 0 1 474.380 4.895 50 10 JJCAMN COC(=O)c1c(C)c(C(=O)OC(C)(C)C)sc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000044827048 569839331 /nfs/dbraw/zinc/83/93/31/569839331.db2.gz JLXULNYSOWPBID-FOWTUZBSSA-N 0 1 455.536 4.517 50 10 JJCAMN COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OCc1c(F)cccc1Cl ZINC000108891984 569859785 /nfs/dbraw/zinc/85/97/85/569859785.db2.gz IZOPNEOETHVHFF-ATVHPVEESA-N 0 1 452.869 4.528 50 10 JJCAMN COc1ccc(-n2c(/C=C\N(C)C)c([N+](=O)[O-])c3ccc([O-])c(C[NH+]4CCCCC4)c32)cc1 ZINC000210125628 569876005 /nfs/dbraw/zinc/87/60/05/569876005.db2.gz MOIRJUBNJWFQEH-SSZFMOIBSA-N 0 1 450.539 4.771 50 10 JJCAMN CSc1ccc(C(=O)c2coc3ccc([O-])c(C[N@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c23)cc1 ZINC000225422787 569996120 /nfs/dbraw/zinc/99/61/20/569996120.db2.gz BVSYARSDXOZTMN-MJGOQNOKSA-N 0 1 486.593 4.872 50 10 JJCAMN