smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1cccc(I)c1 ZINC000000910389 193961816 /nfs/dbraw/zinc/96/18/16/193961816.db2.gz UNSNJYNPHNWOBU-NTEUORMPSA-N 0 2 469.076 3.515 50 10 JHCALN Cc1nn(Cc2ccccc2)c(C)c1NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000003004971 194200395 /nfs/dbraw/zinc/20/03/95/194200395.db2.gz UBRZRBPJKZSFBA-XDHOZWIPSA-N 0 2 494.349 3.890 50 10 JHCALN CCOc1cc(/C=C2\C(=O)NN(c3cccc(Cl)c3)C2=O)cc(I)c1OC ZINC000033288593 520629077 /nfs/dbraw/zinc/62/90/77/520629077.db2.gz SAGMYWYHGZJOKZ-VGOFMYFVSA-N 0 2 498.704 3.813 50 10 JHCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OC ZINC000015012308 521945372 /nfs/dbraw/zinc/94/53/72/521945372.db2.gz HYYBKBRWIRCOAJ-NVNXTCNLSA-N 0 2 459.296 3.750 50 10 JHCALN COc1ccc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)cc1Br ZINC000016667391 523409287 /nfs/dbraw/zinc/40/92/87/523409287.db2.gz QYEQYTVVHHSEEA-JYRVWZFOSA-N 0 2 499.102 3.524 50 10 JHCALN COc1ccc(N2CCN(c3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000008671598 524436907 /nfs/dbraw/zinc/43/69/07/524436907.db2.gz PROGPZHETJREQH-UHFFFAOYSA-N 0 2 475.574 3.766 50 10 aggregator JHCALN Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c1 ZINC000006155123 525002768 /nfs/dbraw/zinc/00/27/68/525002768.db2.gz WYPWYZYPZDGLGE-KRWDZBQOSA-N 0 2 477.432 3.807 50 10 JHCALN Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c1 ZINC000006155123 525002780 /nfs/dbraw/zinc/00/27/80/525002780.db2.gz WYPWYZYPZDGLGE-KRWDZBQOSA-N 0 2 477.432 3.807 50 10 JHCALN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C(O)c2ccccn2)[C@]12C(=O)Nc1ccccc12 ZINC000043729133 525510699 /nfs/dbraw/zinc/51/06/99/525510699.db2.gz LZBVGPLDMASHQE-WWQFTLRMSA-N 0 2 465.509 3.652 50 10 JHCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cccn1-c1ccc(O)cc1 ZINC000016156659 527047818 /nfs/dbraw/zinc/04/78/18/527047818.db2.gz HPJAQMGMXAAKHA-LDADJPATSA-N 0 2 452.264 3.612 50 10 JHCALN CCOc1ccc(S(=O)(=O)Nc2ccc(O)c([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1 ZINC000008871929 554767902 /nfs/dbraw/zinc/76/79/02/554767902.db2.gz UEKRIDQPWNLRDS-GOSISDBHSA-N 0 2 489.468 3.758 50 10 JHCALN CCOc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1 ZINC000008871929 554767904 /nfs/dbraw/zinc/76/79/04/554767904.db2.gz UEKRIDQPWNLRDS-GOSISDBHSA-N 0 2 489.468 3.758 50 10 JHCALN COc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000008983807 554847917 /nfs/dbraw/zinc/84/79/17/554847917.db2.gz WNHDGZPNFBXZAI-CJLVFECKSA-N 0 2 475.457 3.523 50 10 JHCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(OC)c1OC ZINC000013765284 555612857 /nfs/dbraw/zinc/61/28/57/555612857.db2.gz WQZKUAVQZUIPID-UVTDQMKNSA-N 0 2 461.268 3.982 50 10 JHCALN COc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Cl)c1O ZINC000013801468 555621821 /nfs/dbraw/zinc/62/18/21/555621821.db2.gz MPQAXTDVXZRLCA-LFYBBSHMSA-N 0 2 451.660 3.688 50 10 JHCALN CN(C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1 ZINC000015823097 556011406 /nfs/dbraw/zinc/01/14/06/556011406.db2.gz FRRIDELYYITOOI-XSFVSMFZSA-N 0 2 479.334 3.972 50 10 JHCALN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000027531831 556292514 /nfs/dbraw/zinc/29/25/14/556292514.db2.gz JPCKPSBXDYZWCE-XDHOZWIPSA-N 0 2 498.944 3.886 50 10 JHCALN O=C1/C(=C\c2ccccn2)SC(=S)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008648179 562948484 /nfs/dbraw/zinc/94/84/84/562948484.db2.gz MDEPIOBYOCMBPW-RVDMUPIBSA-N 0 2 460.587 3.745 50 10 JHCALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1O ZINC000096115811 569734854 /nfs/dbraw/zinc/73/48/54/569734854.db2.gz UNZNEYCPXFEEGD-CYBMUJFWSA-N 0 2 462.410 3.732 50 10 biogenic JHCALN O=C1C[C@@H](c2ccccc2[N+](=O)[O-])c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221263 569738799 /nfs/dbraw/zinc/73/87/99/569738799.db2.gz DTJASHIVIOOMEP-LBPRGKRZSA-N 0 2 477.381 3.632 50 10 biogenic JHCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1ccccc1[N+](=O)[O-])CC(=O)O2 ZINC000096221263 569738800 /nfs/dbraw/zinc/73/88/00/569738800.db2.gz DTJASHIVIOOMEP-LBPRGKRZSA-N 0 2 477.381 3.632 50 10 biogenic JHCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(I)cc1 ZINC000101350852 569794015 /nfs/dbraw/zinc/79/40/15/569794015.db2.gz DXTBZEYXURKTIA-NTEUORMPSA-N 0 2 467.650 3.523 50 10 JHCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(N2CCCC2)c(F)c1 ZINC000001129423 194038273 /nfs/dbraw/zinc/03/82/73/194038273.db2.gz UMENBRUNXFZFRX-MHWRWJLKSA-N 0 2 458.287 3.855 50 10 JHCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OC ZINC000001210650 194071117 /nfs/dbraw/zinc/07/11/17/194071117.db2.gz JNRNZJKFXLJVRU-XNTDXEJSSA-N 0 2 459.296 3.831 50 10 JHCALN O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cccs1 ZINC000009950789 195033404 /nfs/dbraw/zinc/03/34/04/195033404.db2.gz FKGREFLNJYHMLM-UHFFFAOYSA-N 0 2 466.562 3.511 50 10 JHCALN CCN(CC)c1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000057531395 195350673 /nfs/dbraw/zinc/35/06/73/195350673.db2.gz DWFUVRJOYMTMCO-GJYPPUQNSA-N 0 2 457.543 3.863 50 10 JHCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)NCc4cccs4)c4ccccc34)C2=O)cc1 ZINC000016266154 524927561 /nfs/dbraw/zinc/92/75/61/524927561.db2.gz XYVCMJKNCLVJJV-XKZIYDEJSA-N 0 2 498.564 3.994 50 10 JHCALN COc1cc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)cc(Br)c1OC ZINC000000783623 553780500 /nfs/dbraw/zinc/78/05/00/553780500.db2.gz QMXUWJVQEIQJHV-NTUHNPAUSA-N 0 2 482.128 3.690 50 10 JHCALN CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccccc4)N=C3C)cc2)s1 ZINC000009075707 554886990 /nfs/dbraw/zinc/88/69/90/554886990.db2.gz HDKHUSGIFSBYMS-QGOAFFKASA-N 0 2 468.564 3.620 50 10 JHCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(Br)cc1OC ZINC000015745847 555983977 /nfs/dbraw/zinc/98/39/77/555983977.db2.gz WDDQBFQMBHLELE-OQLLNIDSSA-N 0 2 459.296 3.831 50 10 JHCALN COc1ccc(OCCOc2ccccc2/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000015800700 556009086 /nfs/dbraw/zinc/00/90/86/556009086.db2.gz SMLJVMPZHOSPIF-XLNRJJMWSA-N 0 2 458.470 3.819 50 10 JHCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(Br)c1O ZINC000015837500 556020908 /nfs/dbraw/zinc/02/09/08/556020908.db2.gz NXXBWLIQRDACFM-IZZDOVSWSA-N 0 2 465.687 3.792 50 10 JHCALN COc1ccc(OC)c([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096222682 569739576 /nfs/dbraw/zinc/73/95/76/569739576.db2.gz PAAQPNJUHRLXIX-AWEZNQCLSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN COc1ccc(OC)c([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096222682 569739578 /nfs/dbraw/zinc/73/95/78/569739578.db2.gz PAAQPNJUHRLXIX-AWEZNQCLSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccccc4)N=C3C)cc2)s1 ZINC000100161674 569754354 /nfs/dbraw/zinc/75/43/54/569754354.db2.gz HDKHUSGIFSBYMS-AQTBWJFISA-N 0 2 468.564 3.620 50 10 JHCALN COc1cc(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1OC ZINC000001213601 194072029 /nfs/dbraw/zinc/07/20/29/194072029.db2.gz XNISKFVBKHLKLJ-RIYZIHGNSA-N 0 2 465.687 3.786 50 10 JHCALN CCOc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(I)c1O ZINC000016156628 520622906 /nfs/dbraw/zinc/62/29/06/520622906.db2.gz GRWVCSCYMBUFDZ-MLPAPPSSSA-N 0 2 484.677 3.510 50 10 JHCALN CCOC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000001186694 520917777 /nfs/dbraw/zinc/91/77/77/520917777.db2.gz YHBCJIZJUPRLDL-ZDLGFXPLSA-N 0 2 496.317 3.633 50 10 JHCALN CCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3CN3CC[NH+](C)CC3)c2=O)cc1 ZINC000020436459 521525008 /nfs/dbraw/zinc/52/50/08/521525008.db2.gz JWGDLGZRBPLFBT-UHFFFAOYSA-N 0 2 452.507 3.523 50 10 JHCALN CCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3C[NH+]3CCN(C)CC3)c2=O)cc1 ZINC000020436459 521525019 /nfs/dbraw/zinc/52/50/19/521525019.db2.gz JWGDLGZRBPLFBT-UHFFFAOYSA-N 0 2 452.507 3.523 50 10 JHCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1O ZINC000012382978 521946694 /nfs/dbraw/zinc/94/66/94/521946694.db2.gz FSYYVOVPXPQWEL-NVNXTCNLSA-N 0 2 459.296 3.953 50 10 JHCALN COc1cc(OC)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br ZINC000001186711 522788586 /nfs/dbraw/zinc/78/85/86/522788586.db2.gz ILCYDGAVXFTWQA-OVCLIPMQSA-N 0 2 459.296 3.750 50 10 JHCALN CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1 ZINC000008819104 554703773 /nfs/dbraw/zinc/70/37/73/554703773.db2.gz WHMFJOXUWBLLAH-MFOYZWKCSA-N 0 2 459.505 3.539 50 10 JHCALN CCC(=O)NCCc1c(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)[nH]c2ccccc21 ZINC000009215566 554983217 /nfs/dbraw/zinc/98/32/17/554983217.db2.gz BYJZGBLNIFBACJ-DTQAZKPQSA-N 0 2 464.909 3.556 50 10 JHCALN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2[nH]c3ccccc3c2CCNC(C)=O)C1=O ZINC000009354325 555118341 /nfs/dbraw/zinc/11/83/41/555118341.db2.gz WUHWLCLRGFJFBJ-JXAWBTAJSA-N 0 2 460.490 3.752 50 10 JHCALN CCOC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Cl ZINC000022135381 555880828 /nfs/dbraw/zinc/88/08/28/555880828.db2.gz WVWPJZVZBOUTBC-OVCLIPMQSA-N 0 2 477.300 3.910 50 10 JHCALN COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccc(O)c(O)c5)oc-4c32)cc(OC)c1O ZINC000096114261 569733284 /nfs/dbraw/zinc/73/32/84/569733284.db2.gz LLTQUKCCEHHCEL-ZDUSSCGKSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc(OC)c1O ZINC000096114261 569733285 /nfs/dbraw/zinc/73/32/85/569733285.db2.gz LLTQUKCCEHHCEL-ZDUSSCGKSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN COC(=O)C[C@H](c1ccccc1OC)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114656 569733594 /nfs/dbraw/zinc/73/35/94/569733594.db2.gz DPULOTDBNBFHFN-CQSZACIVSA-N 0 2 494.452 3.692 50 10 biogenic JHCALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)ccc1O ZINC000096115038 569734040 /nfs/dbraw/zinc/73/40/40/569734040.db2.gz YRMLNHXDZAJKMI-CYBMUJFWSA-N 0 2 462.410 3.732 50 10 biogenic JHCALN COc1ccccc1[C@H]1CC(=O)Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096221780 569739344 /nfs/dbraw/zinc/73/93/44/569739344.db2.gz FWJNLDYZWOMVMK-CYBMUJFWSA-N 0 2 462.410 3.732 50 10 biogenic JHCALN COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096221780 569739346 /nfs/dbraw/zinc/73/93/46/569739346.db2.gz FWJNLDYZWOMVMK-CYBMUJFWSA-N 0 2 462.410 3.732 50 10 biogenic JHCALN COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000001215185 194072774 /nfs/dbraw/zinc/07/27/74/194072774.db2.gz JVIGGADLILQZSW-OVCLIPMQSA-N 0 2 459.296 3.750 50 10 JHCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1O ZINC000001186428 520628233 /nfs/dbraw/zinc/62/82/33/520628233.db2.gz VALUGEYWWHEKIF-NTUHNPAUSA-N 0 2 465.687 3.873 50 10 JHCALN COc1cc(OC)c([N+](=O)[O-])cc1C=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000001203774 522836396 /nfs/dbraw/zinc/83/63/96/522836396.db2.gz GCQXWUMOMUZAPF-NTUHNPAUSA-N 0 2 476.239 3.881 50 10 JHCALN Cc1ccc(S(=O)(=O)Nc2ccc(O)c([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1 ZINC000004642536 525608287 /nfs/dbraw/zinc/60/82/87/525608287.db2.gz CPRQYMGRWZPKMC-QGZVFWFLSA-N 0 2 459.442 3.668 50 10 JHCALN Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1 ZINC000004642536 525608297 /nfs/dbraw/zinc/60/82/97/525608297.db2.gz CPRQYMGRWZPKMC-QGZVFWFLSA-N 0 2 459.442 3.668 50 10 JHCALN CCOc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)cc(I)c1OC ZINC000000993898 553896598 /nfs/dbraw/zinc/89/65/98/553896598.db2.gz LQPKHJQLVXXDMK-ZSOIEALJSA-N 0 2 498.704 3.813 50 10 JHCALN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c1 ZINC000006269507 554523675 /nfs/dbraw/zinc/52/36/75/554523675.db2.gz VYCZVIUCKXHVQJ-GOSISDBHSA-N 0 2 473.469 3.976 50 10 JHCALN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c1 ZINC000006269507 554523677 /nfs/dbraw/zinc/52/36/77/554523677.db2.gz VYCZVIUCKXHVQJ-GOSISDBHSA-N 0 2 473.469 3.976 50 10 JHCALN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=O)N(c3ccc(C)cc3)C1=O)CCCC2 ZINC000008440462 554591188 /nfs/dbraw/zinc/59/11/88/554591188.db2.gz KXMZOPOWKAKKSV-FOWTUZBSSA-N 0 2 453.520 3.691 50 10 JHCALN CCOc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1O ZINC000096220975 569738609 /nfs/dbraw/zinc/73/86/09/569738609.db2.gz LIZHILMORZLAAM-ZDUSSCGKSA-N 0 2 492.436 3.828 50 10 biogenic JHCALN CCOc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)ccc1O ZINC000096220975 569738611 /nfs/dbraw/zinc/73/86/11/569738611.db2.gz LIZHILMORZLAAM-ZDUSSCGKSA-N 0 2 492.436 3.828 50 10 biogenic JHCALN COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000001220750 194073945 /nfs/dbraw/zinc/07/39/45/194073945.db2.gz ONXMVFWNKQVHLE-OVCLIPMQSA-N 0 2 459.296 3.750 50 10 JHCALN Cc1c(NC=C2C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000102857540 130327094 /nfs/dbraw/zinc/32/70/94/130327094.db2.gz KEFOEEVQHBMHQG-UYRXBGFRSA-N 0 2 459.506 3.829 50 10 JHCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc(Br)c1O ZINC000015836783 520628290 /nfs/dbraw/zinc/62/82/90/520628290.db2.gz QQPBZEDWBSPGTH-RIYZIHGNSA-N 0 2 459.296 3.837 50 10 JHCALN Cc1cccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\C(=O)NN(c3ccccc3)C2=O)c1 ZINC000009425672 524751906 /nfs/dbraw/zinc/75/19/06/524751906.db2.gz OCQHFPCJVVGIIH-CJLVFECKSA-N 0 2 459.458 3.822 50 10 JHCALN COC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Cl ZINC000009311106 555087241 /nfs/dbraw/zinc/08/72/41/555087241.db2.gz SOJAIXMMKDXTKU-VIZOYTHASA-N 0 2 477.300 3.828 50 10 JHCALN Cc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1\C(=O)NN(c2ccccc2)C1=O ZINC000013942162 555653000 /nfs/dbraw/zinc/65/30/00/555653000.db2.gz AMBXZQDBSXUMHQ-LTGZKZEYSA-N 0 2 459.458 3.822 50 10 JHCALN COc1ccc(OCCOc2cccc(/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)c2)cc1 ZINC000015800378 556008683 /nfs/dbraw/zinc/00/86/83/556008683.db2.gz SEQHCEYSCQKGNI-QJOMJCCJSA-N 0 2 458.470 3.819 50 10 JHCALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@H](c2ccc3c(c2)OCO3)CC(=O)O1 ZINC000096113933 569733061 /nfs/dbraw/zinc/73/30/61/569733061.db2.gz UTLJGMMEUUYQAS-ZDUSSCGKSA-N 0 2 460.394 3.747 50 10 biogenic JHCALN COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccc(O)c(O)c5)oc-4c32)cc(OC)c1O ZINC000096114262 569733225 /nfs/dbraw/zinc/73/32/25/569733225.db2.gz LLTQUKCCEHHCEL-CYBMUJFWSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc(OC)c1O ZINC000096114262 569733226 /nfs/dbraw/zinc/73/32/26/569733226.db2.gz LLTQUKCCEHHCEL-CYBMUJFWSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN COC(=O)C[C@@H](c1ccsc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115205 569734313 /nfs/dbraw/zinc/73/43/13/569734313.db2.gz IVFHUVCBYHVKAA-LBPRGKRZSA-N 0 2 470.455 3.745 50 10 biogenic JHCALN COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096220891 569738387 /nfs/dbraw/zinc/73/83/87/569738387.db2.gz QGJHYCMBMKFGCF-OAHLLOKOSA-N 0 2 478.453 3.986 50 10 biogenic JHCALN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c(C(C(=O)C(F)(F)F)=C(O)C(C)C)c1 ZINC000100985044 569778607 /nfs/dbraw/zinc/77/86/07/569778607.db2.gz CQSNEPOXNVSVJH-KRWDZBQOSA-N 0 2 488.440 3.850 50 10 JHCALN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c([C@@H](C(=O)C(C)C)C(=O)C(F)(F)F)c1 ZINC000100985044 569778608 /nfs/dbraw/zinc/77/86/08/569778608.db2.gz CQSNEPOXNVSVJH-KRWDZBQOSA-N 0 2 488.440 3.850 50 10 JHCALN CCCCn1c(=O)c(C2=NN(C(C)=O)[C@@H](c3ccc(N(CC)CC)cc3)C2)c(O)[nH]c1=S ZINC000101456256 569798255 /nfs/dbraw/zinc/79/82/55/569798255.db2.gz LYVTUESBDJZCOJ-LJQANCHMSA-N 0 2 457.600 3.955 50 10 JHCALN CCCCn1c(O)c(C2=NN(C(C)=O)[C@@H](c3ccc(N(CC)CC)cc3)C2)c(=O)[nH]c1=S ZINC000101456256 569798256 /nfs/dbraw/zinc/79/82/56/569798256.db2.gz LYVTUESBDJZCOJ-LJQANCHMSA-N 0 2 457.600 3.955 50 10 JHCALN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(OCC)c1 ZINC000009891811 195015459 /nfs/dbraw/zinc/01/54/59/195015459.db2.gz OONLITLEUJFETF-GZTJUZNOSA-N 0 2 459.296 3.913 50 10 JHCALN CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC ZINC000001207059 520590838 /nfs/dbraw/zinc/59/08/38/520590838.db2.gz MAAJZRXKZHVBQW-OQLLNIDSSA-N 0 2 459.296 3.831 50 10 JHCALN Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(O)c([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c1 ZINC000006155125 525002907 /nfs/dbraw/zinc/00/29/07/525002907.db2.gz WYPWYZYPZDGLGE-QGZVFWFLSA-N 0 2 477.432 3.807 50 10 JHCALN Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c1 ZINC000006155125 525002918 /nfs/dbraw/zinc/00/29/18/525002918.db2.gz WYPWYZYPZDGLGE-QGZVFWFLSA-N 0 2 477.432 3.807 50 10 JHCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000002282395 554131789 /nfs/dbraw/zinc/13/17/89/554131789.db2.gz XAHSRQRHECBXHY-HAHDFKILSA-N 0 2 485.496 3.899 50 10 JHCALN O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1ccccc1OS(=O)(=O)c1ccccc1 ZINC000002827429 554366635 /nfs/dbraw/zinc/36/66/35/554366635.db2.gz HHYKUPZGPDUILC-CPNJWEJPSA-N 0 2 493.453 3.869 50 10 JHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009186012 554958330 /nfs/dbraw/zinc/95/83/30/554958330.db2.gz CBPPRZGPAAIZIS-HAHDFKILSA-N 0 2 494.507 3.955 50 10 JHCALN COc1cc(Br)c(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc1OC ZINC000027501196 556282149 /nfs/dbraw/zinc/28/21/49/556282149.db2.gz FMUDBJNVMTUWJB-MLPAPPSSSA-N 0 2 451.704 3.890 50 10 JHCALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@@H](c2cc3ccccc3[nH]c2=O)CC(=O)O1 ZINC000096115167 569734344 /nfs/dbraw/zinc/73/43/44/569734344.db2.gz YYTPPRPZIOXMJZ-CQSZACIVSA-N 0 2 483.432 3.859 50 10 biogenic JHCALN COc1cccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096220936 569738585 /nfs/dbraw/zinc/73/85/85/569738585.db2.gz WALWEDAADXYCNX-AWEZNQCLSA-N 0 2 462.410 3.732 50 10 biogenic JHCALN COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096220936 569738586 /nfs/dbraw/zinc/73/85/86/569738586.db2.gz WALWEDAADXYCNX-AWEZNQCLSA-N 0 2 462.410 3.732 50 10 biogenic JHCALN COC(=O)c1ccc(C(=O)OC)c(N=C(C)c2c(C)[nH]n(-c3nc4ccccc4s3)c2=O)c1 ZINC000100423124 569760011 /nfs/dbraw/zinc/76/00/11/569760011.db2.gz NQOWHUDMIKHMAR-UNOMPAQXSA-N 0 2 464.503 3.978 50 10 JHCALN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c(C(C(=O)C(F)(F)F)=C(O)C(C)C)c1 ZINC000100985048 569778595 /nfs/dbraw/zinc/77/85/95/569778595.db2.gz CQSNEPOXNVSVJH-QGZVFWFLSA-N 0 2 488.440 3.850 50 10 JHCALN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c([C@H](C(=O)C(C)C)C(=O)C(F)(F)F)c1 ZINC000100985048 569778596 /nfs/dbraw/zinc/77/85/96/569778596.db2.gz CQSNEPOXNVSVJH-QGZVFWFLSA-N 0 2 488.440 3.850 50 10 JHCALN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000101346780 569793948 /nfs/dbraw/zinc/79/39/48/569793948.db2.gz MNPVNADRQNCJAS-BKUYFWCQSA-N 0 2 480.525 3.752 50 10 JHCALN Cc1ccc(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1 ZINC000001773981 194137667 /nfs/dbraw/zinc/13/76/67/194137667.db2.gz CPRQYMGRWZPKMC-KRWDZBQOSA-N 0 2 459.442 3.668 50 10 JHCALN Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1 ZINC000001773981 194137669 /nfs/dbraw/zinc/13/76/69/194137669.db2.gz CPRQYMGRWZPKMC-KRWDZBQOSA-N 0 2 459.442 3.668 50 10 JHCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1C ZINC000009891816 195015514 /nfs/dbraw/zinc/01/55/14/195015514.db2.gz LMUBYQFNJOAYPX-HYARGMPZSA-N 0 2 486.528 3.624 50 10 JHCALN COC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(CN4CC[NH+](C)CC4)c3oc2C(F)(F)F)cc1 ZINC000020358910 522147448 /nfs/dbraw/zinc/14/74/48/522147448.db2.gz NDVGWZVFDWQYTC-UHFFFAOYSA-N 0 2 492.450 3.844 50 10 JHCALN COC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCN(C)CC4)c3oc2C(F)(F)F)cc1 ZINC000020358910 522147456 /nfs/dbraw/zinc/14/74/56/522147456.db2.gz NDVGWZVFDWQYTC-UHFFFAOYSA-N 0 2 492.450 3.844 50 10 JHCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(I)o3)C2=O)cc1Cl ZINC000009259956 524927805 /nfs/dbraw/zinc/92/78/05/524927805.db2.gz QIISJHBYLSRNCO-XFFZJAGNSA-N 0 2 456.623 3.512 50 10 JHCALN CCOC(=O)c1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2cc(OC)ccc2OC)C1=O ZINC000002050708 554011154 /nfs/dbraw/zinc/01/11/54/554011154.db2.gz WZGJCXOMHLPWNM-FOWTUZBSSA-N 0 2 463.446 3.869 50 10 JHCALN CCCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3CN3CC[NH+](C)CC3)c2=O)cc1 ZINC000019924475 555540463 /nfs/dbraw/zinc/54/04/63/555540463.db2.gz UIBUWSHSNNMVSZ-UHFFFAOYSA-N 0 2 466.534 3.914 50 10 JHCALN CCCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3C[NH+]3CCN(C)CC3)c2=O)cc1 ZINC000019924475 555540468 /nfs/dbraw/zinc/54/04/68/555540468.db2.gz UIBUWSHSNNMVSZ-UHFFFAOYSA-N 0 2 466.534 3.914 50 10 JHCALN CCOc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(I)c1OC ZINC000027062554 556273511 /nfs/dbraw/zinc/27/35/11/556273511.db2.gz SAGMYWYHGZJOKZ-AUWJEWJLSA-N 0 2 498.704 3.813 50 10 JHCALN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000095276479 569722278 /nfs/dbraw/zinc/72/22/78/569722278.db2.gz FOKRFVSDQSWXCD-CPNJWEJPSA-N 0 2 453.549 3.971 50 10 JHCALN COC(=O)C[C@@H](c1ccc(C)o1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115118 569734152 /nfs/dbraw/zinc/73/41/52/569734152.db2.gz ZBCATEASZARQCD-LBPRGKRZSA-N 0 2 468.414 3.584 50 10 biogenic JHCALN O=C1C[C@H](c2ccc(F)cc2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221682 569739113 /nfs/dbraw/zinc/73/91/13/569739113.db2.gz GDWIULRWBOUZOM-CYBMUJFWSA-N 0 2 450.374 3.863 50 10 biogenic JHCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1ccc(F)cc1)CC(=O)O2 ZINC000096221682 569739114 /nfs/dbraw/zinc/73/91/14/569739114.db2.gz GDWIULRWBOUZOM-CYBMUJFWSA-N 0 2 450.374 3.863 50 10 biogenic JHCALN CCOc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)cc(I)c1O ZINC000016688271 520622073 /nfs/dbraw/zinc/62/20/73/520622073.db2.gz CQZJGEKVVZJVDT-QPEQYQDCSA-N 0 2 484.677 3.510 50 10 JHCALN CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000001185868 520918912 /nfs/dbraw/zinc/91/89/12/520918912.db2.gz FWIPLUSYZNQPQB-WOJGMQOQSA-N 0 2 496.317 3.633 50 10 JHCALN COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1C ZINC000009246618 555022543 /nfs/dbraw/zinc/02/25/43/555022543.db2.gz YVTLOTWWQXBKOS-UDWIEESQSA-N 0 2 474.473 3.986 50 10 JHCALN O=C1C[C@H](c2ccccc2[N+](=O)[O-])c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221264 569738788 /nfs/dbraw/zinc/73/87/88/569738788.db2.gz DTJASHIVIOOMEP-GFCCVEGCSA-N 0 2 477.381 3.632 50 10 biogenic JHCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1ccccc1[N+](=O)[O-])CC(=O)O2 ZINC000096221264 569738789 /nfs/dbraw/zinc/73/87/89/569738789.db2.gz DTJASHIVIOOMEP-GFCCVEGCSA-N 0 2 477.381 3.632 50 10 biogenic JHCALN COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c(OC)c1 ZINC000096221399 569738871 /nfs/dbraw/zinc/73/88/71/569738871.db2.gz GQXQZIDRMPJSMT-CQSZACIVSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c(OC)c1 ZINC000096221399 569738872 /nfs/dbraw/zinc/73/88/72/569738872.db2.gz GQXQZIDRMPJSMT-CQSZACIVSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000100500655 569762749 /nfs/dbraw/zinc/76/27/49/569762749.db2.gz LDAXIOVWSMNPCE-HMAPJEAMSA-N 0 2 476.562 3.921 50 10 JHCALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccccc1I ZINC000003040833 194215476 /nfs/dbraw/zinc/21/54/76/194215476.db2.gz GFINMJBPLJDTGO-LCYFTJDESA-N 0 2 469.076 3.515 50 10 JHCALN COc1cc(OC)c(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br ZINC000004209067 194384555 /nfs/dbraw/zinc/38/45/55/194384555.db2.gz PGQHQMBOYRPTCV-OVCLIPMQSA-N 0 2 459.296 3.750 50 10 JHCALN CCOC(=O)N1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccc(OC)cc4)c(C)oc32)CC1 ZINC000041586135 520953227 /nfs/dbraw/zinc/95/32/27/520953227.db2.gz GKVFNRBXNOBNSA-UHFFFAOYSA-N 0 2 452.507 3.757 50 10 JHCALN CCNC(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4cccc5nsnc54)ccc3n2C)cc1 ZINC000033276965 521747376 /nfs/dbraw/zinc/74/73/76/521747376.db2.gz HLJBOTPLCSZRLC-UHFFFAOYSA-N 0 2 492.586 3.796 50 10 JHCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc4ccccc43)C2=O)cc(Br)c1O ZINC000001141706 521961737 /nfs/dbraw/zinc/96/17/37/521961737.db2.gz QXZVRGDHGGBFJY-OQLLNIDSSA-N 0 2 467.275 3.983 50 10 JHCALN COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)cc(C)c2O)cc1 ZINC000002503804 554229996 /nfs/dbraw/zinc/22/99/96/554229996.db2.gz ZTSAVCSSYUWTKM-UHFFFAOYSA-N 0 2 467.952 3.996 50 10 JHCALN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCc4ccccc4)c3)C2=O)cc1 ZINC000006579927 554554258 /nfs/dbraw/zinc/55/42/58/554554258.db2.gz PCRVTNQUCVXPKN-JCMHNJIXSA-N 0 2 456.454 3.719 50 10 JHCALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000009311372 555087817 /nfs/dbraw/zinc/08/78/17/555087817.db2.gz LNSAZFMGWKFRPI-AQTBWJFISA-N 0 2 461.405 3.979 50 10 JHCALN CCOc1cc(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c1O ZINC000013896092 555643358 /nfs/dbraw/zinc/64/33/58/555643358.db2.gz FBBTWBGRUZNVTE-CXUHLZMHSA-N 0 2 459.296 3.837 50 10 JHCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1O ZINC000022239167 555894892 /nfs/dbraw/zinc/89/48/92/555894892.db2.gz PCESNJFPFLDHJX-YRNVUSSQSA-N 0 2 465.687 3.873 50 10 JHCALN O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccccc1OS(=O)(=O)c1ccccc1 ZINC000032673075 556468941 /nfs/dbraw/zinc/46/89/41/556468941.db2.gz CMBQSKJNKMXCOR-XMHGGMMESA-N 0 2 493.453 3.869 50 10 JHCALN COC(=O)C[C@H](c1ccc(OC)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114417 569733421 /nfs/dbraw/zinc/73/34/21/569733421.db2.gz VTHICKYRHKXNAT-OAHLLOKOSA-N 0 2 494.452 3.692 50 10 biogenic JHCALN COC(=O)c1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1 ZINC000096220986 569738491 /nfs/dbraw/zinc/73/84/91/569738491.db2.gz UQUFLXLZNHAOQE-AWEZNQCLSA-N 0 2 490.420 3.510 50 10 biogenic JHCALN COC(=O)c1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096220986 569738492 /nfs/dbraw/zinc/73/84/92/569738492.db2.gz UQUFLXLZNHAOQE-AWEZNQCLSA-N 0 2 490.420 3.510 50 10 biogenic JHCALN Cc1ccc(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)C(C)C)C(=O)C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000100955627 569777889 /nfs/dbraw/zinc/77/78/89/569777889.db2.gz FOJBGKINANTYFV-QGZVFWFLSA-N 0 2 488.440 3.850 50 10 JHCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1I ZINC000101350877 569794101 /nfs/dbraw/zinc/79/41/01/569794101.db2.gz VYWQGNVBXKMBBW-FMIVXFBMSA-N 0 2 467.650 3.523 50 10 JHCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(O)c(Br)c1 ZINC000009056471 194513908 /nfs/dbraw/zinc/51/39/08/194513908.db2.gz DYPNGICVIQPDQF-WUXMJOGZSA-N 0 2 466.085 3.584 50 10 JHCALN CCN(CC)c1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000057531398 195350829 /nfs/dbraw/zinc/35/08/29/195350829.db2.gz DWFUVRJOYMTMCO-BXWFABGCSA-N 0 2 457.543 3.863 50 10 JHCALN Cc1ccc(N2NC(=O)/C(=C/c3cc(Br)cc(Br)c3O)C2=O)cc1 ZINC000033621975 524987219 /nfs/dbraw/zinc/98/72/19/524987219.db2.gz HKURAPFPLKYXMV-QPEQYQDCSA-N 0 2 452.102 3.687 50 10 JHCALN O=C(Cn1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21)NC[C@@H]1CCCO1 ZINC000008663736 527364228 /nfs/dbraw/zinc/36/42/28/527364228.db2.gz BCFZPNUVGUYCGD-DAQNXSASSA-N 0 2 490.491 3.582 50 10 JHCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Cl)c1OC ZINC000002784907 554343696 /nfs/dbraw/zinc/34/36/96/554343696.db2.gz DNHWUCWHGDMHDR-AWNIVKPZSA-N 0 2 465.687 3.786 50 10 JHCALN CCc1nnc(NS(=O)(=O)c2ccc(NCc3cc(Br)ccc3O)cc2)s1 ZINC000017196541 556238510 /nfs/dbraw/zinc/23/85/10/556238510.db2.gz KDDSLTNWBBKOEN-UHFFFAOYSA-N 0 2 469.386 3.982 50 10 JHCALN COCCCNC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)c2ccccc21 ZINC000027549105 556295851 /nfs/dbraw/zinc/29/58/51/556295851.db2.gz AOAFKJJAUNZQTG-KGENOOAVSA-N 0 2 488.544 3.918 50 10 JHCALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)ccc1O ZINC000096115037 569734066 /nfs/dbraw/zinc/73/40/66/569734066.db2.gz YRMLNHXDZAJKMI-ZDUSSCGKSA-N 0 2 462.410 3.732 50 10 biogenic JHCALN O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096220858 569738459 /nfs/dbraw/zinc/73/84/59/569738459.db2.gz MDZCNRROXNRJBC-ZDUSSCGKSA-N 0 2 477.381 3.632 50 10 biogenic JHCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1cccc([N+](=O)[O-])c1)CC(=O)O2 ZINC000096220858 569738461 /nfs/dbraw/zinc/73/84/61/569738461.db2.gz MDZCNRROXNRJBC-ZDUSSCGKSA-N 0 2 477.381 3.632 50 10 biogenic JHCALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OC ZINC000096221276 569738898 /nfs/dbraw/zinc/73/88/98/569738898.db2.gz DCDGWDFLENLRIY-CYBMUJFWSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC ZINC000096221276 569738900 /nfs/dbraw/zinc/73/89/00/569738900.db2.gz DCDGWDFLENLRIY-CYBMUJFWSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000100497616 569762489 /nfs/dbraw/zinc/76/24/89/569762489.db2.gz AJQJSNXIVJBGRM-KGENOOAVSA-N 0 2 462.535 3.613 50 10 JHCALN COc1ccc(-n2c(O)cc(N3C(=O)C(=CC=Cc4ccccc4)SC3=S)c2O)cc1 ZINC000100872182 569773063 /nfs/dbraw/zinc/77/30/63/569773063.db2.gz GPBROFOQGYPWRH-QZKJDMMHSA-N 0 2 450.541 3.785 50 10 JHCALN Cc1ccc(N2NC(=O)/C(=C\c3cc(Br)cc(Br)c3O)C2=O)cc1 ZINC000003136514 194230546 /nfs/dbraw/zinc/23/05/46/194230546.db2.gz HKURAPFPLKYXMV-NTUHNPAUSA-N 0 2 452.102 3.687 50 10 JHCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OC ZINC000001205622 521963829 /nfs/dbraw/zinc/96/38/29/521963829.db2.gz HYYBKBRWIRCOAJ-OVCLIPMQSA-N 0 2 459.296 3.750 50 10 JHCALN CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1Br ZINC000006136013 522131295 /nfs/dbraw/zinc/13/12/95/522131295.db2.gz LZOIGYOHNUOGGK-RIYZIHGNSA-N 0 2 493.155 3.944 50 10 JHCALN COc1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)cc2OC)cc1 ZINC000012285139 524964673 /nfs/dbraw/zinc/96/46/73/524964673.db2.gz JLNZAWFATFVTTB-JWGURIENSA-N 0 2 488.496 3.828 50 10 JHCALN O=S(=O)(N[C@H]1NN=C(c2cc(Cl)cc(Cl)c2O)N1Nc1ccccc1)c1ccccc1 ZINC000012339786 527244831 /nfs/dbraw/zinc/24/48/31/527244831.db2.gz SOYQTDWRVTXARS-HXUWFJFHSA-N 0 2 478.361 3.555 50 10 JHCALN CCc1ccc(S(=O)(=O)Nc2ccc(O)c([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1 ZINC000006038772 554500943 /nfs/dbraw/zinc/50/09/43/554500943.db2.gz LTLTWKRSZUZOMQ-GOSISDBHSA-N 0 2 473.469 3.922 50 10 JHCALN CCc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1 ZINC000006038772 554500945 /nfs/dbraw/zinc/50/09/45/554500945.db2.gz LTLTWKRSZUZOMQ-GOSISDBHSA-N 0 2 473.469 3.922 50 10 JHCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)c(Br)c3)C2=O)cc1 ZINC000006387842 554532880 /nfs/dbraw/zinc/53/28/80/554532880.db2.gz HGLXZNAPSUTBGF-WJDWOHSUSA-N 0 2 458.312 3.580 50 10 JHCALN O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc(Cl)s1 ZINC000009468858 555249656 /nfs/dbraw/zinc/24/96/56/555249656.db2.gz KTUDGDDCPBZIBJ-UHFFFAOYSA-N 0 2 486.980 3.774 50 10 JHCALN CCOc1cc(/C=C2\C(=O)NN(c3cccc(Cl)c3)C2=O)cc(I)c1O ZINC000015162673 555881030 /nfs/dbraw/zinc/88/10/30/555881030.db2.gz GRWVCSCYMBUFDZ-AWNIVKPZSA-N 0 2 484.677 3.510 50 10 JHCALN CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000015799927 556008401 /nfs/dbraw/zinc/00/84/01/556008401.db2.gz YHBCJIZJUPRLDL-VCHYOVAHSA-N 0 2 496.317 3.633 50 10 JHCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)C2=O)cc1 ZINC000015930144 556070100 /nfs/dbraw/zinc/07/01/00/556070100.db2.gz QXRRXVZIGHTYLV-QNGOZBTKSA-N 0 2 490.541 3.683 50 10 JHCALN COc1cc(S(=O)(=O)N2CCCCC2)ccc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000016671877 556150106 /nfs/dbraw/zinc/15/01/06/556150106.db2.gz CNHURGLJEPASDF-SILNSSARSA-N 0 2 454.552 3.588 50 10 JHCALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@H](c2cccc3nccnc32)CC(=O)O1 ZINC000096114298 569733464 /nfs/dbraw/zinc/73/34/64/569733464.db2.gz HWRADNJSYYEIHC-AWEZNQCLSA-N 0 2 468.421 3.961 50 10 biogenic JHCALN COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccc(O)c(O)c5)oc-4c32)cc2c1OCO2 ZINC000096114579 569733666 /nfs/dbraw/zinc/73/36/66/569733666.db2.gz PCMVQZRTFDXQGU-CYBMUJFWSA-N 0 2 490.420 3.755 50 10 biogenic JHCALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc2c1OCO2 ZINC000096114579 569733667 /nfs/dbraw/zinc/73/36/67/569733667.db2.gz PCMVQZRTFDXQGU-CYBMUJFWSA-N 0 2 490.420 3.755 50 10 biogenic JHCALN O=C1C[C@H](c2ccccc2F)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221011 569738537 /nfs/dbraw/zinc/73/85/37/569738537.db2.gz ITVWHTDUBAHWBW-GFCCVEGCSA-N 0 2 450.374 3.863 50 10 biogenic JHCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1ccccc1F)CC(=O)O2 ZINC000096221011 569738539 /nfs/dbraw/zinc/73/85/39/569738539.db2.gz ITVWHTDUBAHWBW-GFCCVEGCSA-N 0 2 450.374 3.863 50 10 biogenic JHCALN COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c(OC)c1 ZINC000096221397 569738810 /nfs/dbraw/zinc/73/88/10/569738810.db2.gz GQXQZIDRMPJSMT-AWEZNQCLSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c(OC)c1 ZINC000096221397 569738811 /nfs/dbraw/zinc/73/88/11/569738811.db2.gz GQXQZIDRMPJSMT-AWEZNQCLSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN COc1nccnc1NS(=O)(=O)c1ccc(NC=C2C(C)=NN(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000100499093 569762652 /nfs/dbraw/zinc/76/26/52/569762652.db2.gz YRHFRYOGGFXTKK-STZFKDTASA-N 0 2 492.561 3.621 50 10 JHCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1 ZINC000009892472 195016338 /nfs/dbraw/zinc/01/63/38/195016338.db2.gz FITWXNWTDYGKMD-PXLXIMEGSA-N 0 2 486.528 3.569 50 10 JHCALN COc1ccc(Br)cc1/C=C1\C(=O)NN(c2ccc(Br)cc2)C1=O ZINC000033345496 523489306 /nfs/dbraw/zinc/48/93/06/523489306.db2.gz FAIHNCKZFPYEAA-NTEUORMPSA-N 0 2 452.102 3.682 50 10 JHCALN CCc1c(C)nc2ncnn2c1Sc1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000033276026 523714647 /nfs/dbraw/zinc/71/46/47/523714647.db2.gz PDTUNAHTYBRYCN-UHFFFAOYSA-N 0 2 483.604 3.952 50 10 JHCALN COc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccc(Br)cc2)C1=O ZINC000000910364 553841263 /nfs/dbraw/zinc/84/12/63/553841263.db2.gz FAIHNCKZFPYEAA-ZROIWOOFSA-N 0 2 452.102 3.682 50 10 JHCALN COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1O ZINC000000993881 553896592 /nfs/dbraw/zinc/89/65/92/553896592.db2.gz RHCIVYCCIKGWQS-ONNFQVAWSA-N 0 2 458.095 3.932 50 10 JHCALN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1I ZINC000009057221 554876331 /nfs/dbraw/zinc/87/63/31/554876331.db2.gz KDSDTTNJBVMIGB-GXDHUFHOSA-N 0 2 476.270 3.665 50 10 JHCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(Br)c(OC)c(OC)c2)C1=O ZINC000009262725 555037492 /nfs/dbraw/zinc/03/74/92/555037492.db2.gz MDVNLRHADNBHJF-NTEUORMPSA-N 0 2 459.296 3.695 50 10 JHCALN COc1c2c(cc(CCN(C)C(C)=O)c1C=C1C(=O)NC(=O)N(c3ccc(Cl)cc3)C1=O)OCO2 ZINC000009320777 555095401 /nfs/dbraw/zinc/09/54/01/555095401.db2.gz KWKLPZPCYRRQRK-WQRHYEAKSA-N 0 2 499.907 3.605 50 10 biogenic JHCALN COc1cncnc1NS(=O)(=O)c1ccc(NC=C2C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1 ZINC000101114202 569783363 /nfs/dbraw/zinc/78/33/63/569783363.db2.gz HOKSVGXPQSTNNY-YBFXNURJSA-N 0 2 498.952 3.658 50 10 JHCALN CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000001208188 520591078 /nfs/dbraw/zinc/59/10/78/520591078.db2.gz DPENROZBDGNETR-OQLLNIDSSA-N 0 2 475.295 3.531 50 10 JHCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)c(Br)cc1O ZINC000016161653 520622499 /nfs/dbraw/zinc/62/24/99/520622499.db2.gz AOWPKBGMNXADEL-DHDCSXOGSA-N 0 2 459.296 3.782 50 10 JHCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Cl)c1O ZINC000001185804 520628345 /nfs/dbraw/zinc/62/83/45/520628345.db2.gz TVNNDGYXDRBMKV-AWNIVKPZSA-N 0 2 465.687 3.873 50 10 JHCALN Cc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1[N+](=O)[O-] ZINC000008859983 554756617 /nfs/dbraw/zinc/75/66/17/554756617.db2.gz CIACXZYBFFOPCZ-UHFFFAOYSA-N 0 2 457.493 3.832 50 10 JHCALN COc1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)cc2)cc1 ZINC000013893782 555641586 /nfs/dbraw/zinc/64/15/86/555641586.db2.gz LYLPQNZNLHVTAM-ULJHMMPZSA-N 0 2 488.496 3.828 50 10 JHCALN COc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1\C(=O)NN(c2ccccc2)C1=O ZINC000013898375 555644924 /nfs/dbraw/zinc/64/49/24/555644924.db2.gz ONMCWJKODCUERD-CAPFRKAQSA-N 0 2 475.457 3.523 50 10 JHCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000015722938 555958038 /nfs/dbraw/zinc/95/80/38/555958038.db2.gz SBTOYRGMOZNFFE-ZHZULCJRSA-N 0 2 496.932 3.720 50 10 JHCALN Cn1c2c(c(-c3ccccc3)n3c2[C@H](c2cc([N+](=O)[O-])ccc2O)Nc2ccccc2-3)c(=O)n(C)c1=O ZINC000015834070 556018754 /nfs/dbraw/zinc/01/87/54/556018754.db2.gz JCLFREWUOHYODM-QFIPXVFZSA-N 0 2 495.495 3.824 50 10 JHCALN CCOC(=O)COc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccc(C)c(Cl)c2)C1=O ZINC000027501201 556282114 /nfs/dbraw/zinc/28/21/14/556282114.db2.gz YOQXRNNEYOWSFS-SXGWCWSVSA-N 0 2 493.741 3.814 50 10 JHCALN O=C(c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1)N1CCCCC1 ZINC000095471531 569723527 /nfs/dbraw/zinc/72/35/27/569723527.db2.gz IGSSZDDTHIDVLV-RGEXLXHISA-N 0 2 452.898 3.545 50 10 JHCALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@@H](c2ccc3c(c2)OCO3)CC(=O)O1 ZINC000096113934 569733106 /nfs/dbraw/zinc/73/31/06/569733106.db2.gz UTLJGMMEUUYQAS-CYBMUJFWSA-N 0 2 460.394 3.747 50 10 biogenic JHCALN COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1 ZINC000096222712 569739678 /nfs/dbraw/zinc/73/96/78/569739678.db2.gz HLXMXCUBPFOGMH-AWEZNQCLSA-N 0 2 462.410 3.732 50 10 biogenic JHCALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096222712 569739679 /nfs/dbraw/zinc/73/96/79/569739679.db2.gz HLXMXCUBPFOGMH-AWEZNQCLSA-N 0 2 462.410 3.732 50 10 biogenic JHCALN COCCNC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 ZINC000002993910 194197471 /nfs/dbraw/zinc/19/74/71/194197471.db2.gz AUNPYXYALSGULR-YBFXNURJSA-N 0 2 494.935 3.872 50 10 JHCALN CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000001194982 520591787 /nfs/dbraw/zinc/59/17/87/520591787.db2.gz LYBGURQVTHJEJA-OQLLNIDSSA-N 0 2 459.296 3.831 50 10 JHCALN COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccccc1C)C[N@@H+](Cc1ccccc1O)CC2 ZINC000014993837 521792536 /nfs/dbraw/zinc/79/25/36/521792536.db2.gz RVBALEFJSORJQA-UHFFFAOYSA-N 0 2 472.588 3.908 50 10 JHCALN COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccccc1C)C[N@H+](Cc1ccccc1O)CC2 ZINC000014993837 521792548 /nfs/dbraw/zinc/79/25/48/521792548.db2.gz RVBALEFJSORJQA-UHFFFAOYSA-N 0 2 472.588 3.908 50 10 JHCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(I)o3)C2=O)cc1Cl ZINC000001162110 524927304 /nfs/dbraw/zinc/92/73/04/524927304.db2.gz QIISJHBYLSRNCO-YRNVUSSQSA-N 0 2 456.623 3.512 50 10 JHCALN O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000000824596 553787490 /nfs/dbraw/zinc/78/74/90/553787490.db2.gz KOQNDFCOEBQNAJ-ZROIWOOFSA-N 0 2 469.076 3.515 50 10 JHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(Br)cc3)C2=O)cc1 ZINC000006405189 554533590 /nfs/dbraw/zinc/53/35/90/554533590.db2.gz QVSRAGZAQNWNRR-UYRXBGFRSA-N 0 2 466.291 3.915 50 10 JHCALN O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1ccc(I)o1 ZINC000006974285 554562978 /nfs/dbraw/zinc/56/29/78/554562978.db2.gz KFQVORZUUVNZMP-VURMDHGXSA-N 0 2 477.041 3.857 50 10 JHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3c[nH]c4ccc(Br)cc34)C2=O)c(OC)c1 ZINC000009323845 555096787 /nfs/dbraw/zinc/09/67/87/555096787.db2.gz RFMVSHFCMYFNLC-VIZOYTHASA-N 0 2 470.279 3.614 50 10 JHCALN COc1cc([N+](=O)[O-])cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1O ZINC000014010744 555670367 /nfs/dbraw/zinc/67/03/67/555670367.db2.gz YSJGKBUGAOZUGL-NTUHNPAUSA-N 0 2 462.212 3.578 50 10 JHCALN CCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3C[NH+]3CCN(CC)CC3)c2=O)cc1 ZINC000020567540 555821140 /nfs/dbraw/zinc/82/11/40/555821140.db2.gz SJUNCJBNVRNCEB-UHFFFAOYSA-N 0 2 466.534 3.914 50 10 JHCALN COc1cc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Br)c1O ZINC000015837323 556020982 /nfs/dbraw/zinc/02/09/82/556020982.db2.gz VPYLJUXAJOKZAV-LFYBBSHMSA-N 0 2 462.212 3.578 50 10 JHCALN O=C(Cn1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21)N1CCCC1 ZINC000027549091 556295504 /nfs/dbraw/zinc/29/55/04/556295504.db2.gz ILLYSKQUTIVMBZ-QGOAFFKASA-N 0 2 460.465 3.910 50 10 JHCALN CCCOC(=O)c1ccc(Oc2coc3c(ccc([O-])c3C[NH+]3CCN(CC)CC3)c2=O)cc1 ZINC000019367839 556346110 /nfs/dbraw/zinc/34/61/10/556346110.db2.gz KVYDWUWDDQMZGA-UHFFFAOYSA-N 0 2 466.534 3.995 50 10 JHCALN O=C1C[C@H](c2cccc([N+](=O)[O-])c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096220860 569738356 /nfs/dbraw/zinc/73/83/56/569738356.db2.gz MDZCNRROXNRJBC-CYBMUJFWSA-N 0 2 477.381 3.632 50 10 biogenic JHCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1cccc([N+](=O)[O-])c1)CC(=O)O2 ZINC000096220860 569738357 /nfs/dbraw/zinc/73/83/57/569738357.db2.gz MDZCNRROXNRJBC-CYBMUJFWSA-N 0 2 477.381 3.632 50 10 biogenic JHCALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccc(C(=O)OC)cc4)c(C)oc32)CC1 ZINC000020391172 521687233 /nfs/dbraw/zinc/68/72/33/521687233.db2.gz YSDLBYBDXFPTGQ-UHFFFAOYSA-N 0 2 452.507 3.523 50 10 JHCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c([N+](=O)[O-])cc1OC ZINC000001203433 521945946 /nfs/dbraw/zinc/94/59/46/521945946.db2.gz YEMZNQYSDWGBOI-NTUHNPAUSA-N 0 2 476.239 3.881 50 10 JHCALN COc1cc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000033149450 521945973 /nfs/dbraw/zinc/94/59/73/521945973.db2.gz NMTZIKPFVVLUNL-WUXMJOGZSA-N 0 2 478.280 3.743 50 10 JHCALN CCOC(=O)c1ccc(N2NC(=O)/C(=C\c3cccc(OC(=O)c4cccs4)c3)C2=O)cc1 ZINC000000666904 553743166 /nfs/dbraw/zinc/74/31/66/553743166.db2.gz SWAFQXJUTFNVOU-XMHGGMMESA-N 0 2 462.483 3.605 50 10 JHCALN COC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000002307400 554142541 /nfs/dbraw/zinc/14/25/41/554142541.db2.gz YPHXOSLLJOECIP-RIYZIHGNSA-N 0 2 477.242 3.647 50 10 JHCALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000007003463 554563128 /nfs/dbraw/zinc/56/31/28/554563128.db2.gz REGWXVNZEFWIJI-UYRXBGFRSA-N 0 2 461.405 3.979 50 10 JHCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Br)c1O ZINC000009056460 554874726 /nfs/dbraw/zinc/87/47/26/554874726.db2.gz ACTYOJDPTKNOLC-LFYBBSHMSA-N 0 2 496.111 3.592 50 10 JHCALN COc1ccc(-n2c(O)cc(N3C(=O)C(=CC=Cc4ccccc4)SC3=S)c2O)cc1 ZINC000009494170 555278001 /nfs/dbraw/zinc/27/80/01/555278001.db2.gz GPBROFOQGYPWRH-FGHGPBMPSA-N 0 2 450.541 3.785 50 10 JHCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(I)cc1 ZINC000013615004 555536037 /nfs/dbraw/zinc/53/60/37/555536037.db2.gz DXTBZEYXURKTIA-ZROIWOOFSA-N 0 2 467.650 3.523 50 10 JHCALN NC(=O)COc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1=O ZINC000013915675 555647274 /nfs/dbraw/zinc/64/72/74/555647274.db2.gz ULWQWCZYNYKGJH-FMCGGJTJSA-N 0 2 499.567 3.685 50 10 JHCALN O=C1C[C@@H](c2ccccc2F)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221010 569738621 /nfs/dbraw/zinc/73/86/21/569738621.db2.gz ITVWHTDUBAHWBW-LBPRGKRZSA-N 0 2 450.374 3.863 50 10 biogenic JHCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1ccccc1F)CC(=O)O2 ZINC000096221010 569738622 /nfs/dbraw/zinc/73/86/22/569738622.db2.gz ITVWHTDUBAHWBW-LBPRGKRZSA-N 0 2 450.374 3.863 50 10 biogenic JHCALN COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221241 569738782 /nfs/dbraw/zinc/73/87/82/569738782.db2.gz XNSFJGCTDFIGNW-HNNXBMFYSA-N 0 2 478.453 3.986 50 10 biogenic JHCALN O=C1C[C@@H](c2ccc(F)cc2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221680 569739149 /nfs/dbraw/zinc/73/91/49/569739149.db2.gz GDWIULRWBOUZOM-ZDUSSCGKSA-N 0 2 450.374 3.863 50 10 biogenic JHCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1ccc(F)cc1)CC(=O)O2 ZINC000096221680 569739150 /nfs/dbraw/zinc/73/91/50/569739150.db2.gz GDWIULRWBOUZOM-ZDUSSCGKSA-N 0 2 450.374 3.863 50 10 biogenic JHCALN O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000035984032 569742886 /nfs/dbraw/zinc/74/28/86/569742886.db2.gz MMCHCWGFGMYKDU-NVMNQCDNSA-N 0 2 487.515 3.649 50 10 JHCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(I)cc1 ZINC000101350881 569794099 /nfs/dbraw/zinc/79/40/99/569794099.db2.gz GWAGRKITHUPGSL-NTEUORMPSA-N 0 2 467.650 3.523 50 10 JHCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCCC2)c(F)c1 ZINC000001128817 194038059 /nfs/dbraw/zinc/03/80/59/194038059.db2.gz VUGDGYOGRWXFKJ-LFIBNONCSA-N 0 2 458.287 3.855 50 10 JHCALN Cc1cc(N2C(=O)NC(=O)C(=Cc3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)ccc1Br ZINC000001211859 194071450 /nfs/dbraw/zinc/07/14/50/194071450.db2.gz FRXNDEDUALOUHP-LFYBBSHMSA-N 0 2 474.223 3.901 50 10 JHCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(Br)cc1O ZINC000001215371 194072755 /nfs/dbraw/zinc/07/27/55/194072755.db2.gz PJEITASMQQZVAY-OVCLIPMQSA-N 0 2 459.296 3.837 50 10 JHCALN CCOC(=O)COc1ccc(Br)cc1/C=C1/C(=O)NN(c2cccc(Cl)c2)C1=O ZINC000016667483 520801384 /nfs/dbraw/zinc/80/13/84/520801384.db2.gz DIUPGRBVFQAROY-SXGWCWSVSA-N 0 2 479.714 3.506 50 10 JHCALN COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)c1 ZINC000008819181 554703824 /nfs/dbraw/zinc/70/38/24/554703824.db2.gz PGJOMAKENPNBAH-WQRHYEAKSA-N 0 2 473.532 3.929 50 10 JHCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000012364215 555959300 /nfs/dbraw/zinc/95/93/00/555959300.db2.gz LJPXKCVSZOLRGV-ULJHMMPZSA-N 0 2 470.529 3.597 50 10 JHCALN CCOC(=O)COc1ccc(Br)cc1/C=C1\C(=O)NN(c2cccc(Cl)c2)C1=O ZINC000028632273 556338515 /nfs/dbraw/zinc/33/85/15/556338515.db2.gz DIUPGRBVFQAROY-CXUHLZMHSA-N 0 2 479.714 3.506 50 10 JHCALN COc1ccc(-c2c(=O)c3ccc([O-])c(CN4CC[NH+](C)CC4)c3oc2C(F)(F)F)cc1OC ZINC000019791707 556370770 /nfs/dbraw/zinc/37/07/70/556370770.db2.gz LWPSLKAYVHEWGL-UHFFFAOYSA-N 0 2 478.467 3.949 50 10 biogenic JHCALN COc1ccc(-c2c(=O)c3ccc([O-])c(C[NH+]4CCN(C)CC4)c3oc2C(F)(F)F)cc1OC ZINC000019791707 556370772 /nfs/dbraw/zinc/37/07/72/556370772.db2.gz LWPSLKAYVHEWGL-UHFFFAOYSA-N 0 2 478.467 3.949 50 10 biogenic JHCALN O=c1sc2cc(NS(=O)(=O)c3cccc4nsnc43)ccc2n1Cc1ccccc1 ZINC000064727888 569625077 /nfs/dbraw/zinc/62/50/77/569625077.db2.gz LLCPRUVOTPDTSN-UHFFFAOYSA-N 0 2 454.558 3.917 50 10 JHCALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@H](c2cc3ccccc3[nH]c2=O)CC(=O)O1 ZINC000096115166 569734291 /nfs/dbraw/zinc/73/42/91/569734291.db2.gz YYTPPRPZIOXMJZ-AWEZNQCLSA-N 0 2 483.432 3.859 50 10 biogenic JHCALN CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1 ZINC000035973983 569740003 /nfs/dbraw/zinc/74/00/03/569740003.db2.gz VLEXAXDGUBBUMK-WQRHYEAKSA-N 0 2 473.532 3.929 50 10 JHCALN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000101124700 569783686 /nfs/dbraw/zinc/78/36/86/569783686.db2.gz IQDVRQRXWTZUGJ-LDADJPATSA-N 0 2 457.512 3.802 50 10 JHCALN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=O)N(c3cccc(C)c3)C1=O)CCCC2 ZINC000101350210 569794010 /nfs/dbraw/zinc/79/40/10/569794010.db2.gz TYSIHVAGESVBKJ-FOWTUZBSSA-N 0 2 453.520 3.691 50 10 JHCALN O=C1CCc2cc(S(=O)(=O)Nc3cc(Sc4nc[nH]n4)c(O)c4ccccc34)ccc2N1 ZINC000038488521 569802261 /nfs/dbraw/zinc/80/22/61/569802261.db2.gz XQLLQEOERZKIAJ-UHFFFAOYSA-N 0 2 467.532 3.500 50 10 JHCALN CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1Cl ZINC000001201595 520798491 /nfs/dbraw/zinc/79/84/91/520798491.db2.gz YTNVSJOSRQYHMI-NVNXTCNLSA-N 0 2 493.299 3.610 50 10 JHCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc(Br)c1OC ZINC000001182450 521963241 /nfs/dbraw/zinc/96/32/41/521963241.db2.gz KELHPDDQCWEPGJ-RIYZIHGNSA-N 0 2 459.296 3.750 50 10 JHCALN COc1ccc(/C=C2\C(=O)NN(c3ccc(I)cc3)C2=O)cc1Br ZINC000033395552 523417014 /nfs/dbraw/zinc/41/70/14/523417014.db2.gz QYEQYTVVHHSEEA-MDWZMJQESA-N 0 2 499.102 3.524 50 10 JHCALN COc1cc(N2C(=O)NC(=O)C(=Cc3cnc(-c4ccccc4)nc3)C2=O)cc(OC)c1OC ZINC000001179932 553928112 /nfs/dbraw/zinc/92/81/12/553928112.db2.gz OVVODLRIYGIOSS-RQZCQDPDSA-N 0 2 460.446 3.676 50 10 JHCALN CCc1ccc(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1 ZINC000006038770 554500662 /nfs/dbraw/zinc/50/06/62/554500662.db2.gz LTLTWKRSZUZOMQ-SFHVURJKSA-N 0 2 473.469 3.922 50 10 JHCALN CCc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1 ZINC000006038770 554500663 /nfs/dbraw/zinc/50/06/63/554500663.db2.gz LTLTWKRSZUZOMQ-SFHVURJKSA-N 0 2 473.469 3.922 50 10 JHCALN CCOc1ccc(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1 ZINC000008871928 554767873 /nfs/dbraw/zinc/76/78/73/554767873.db2.gz UEKRIDQPWNLRDS-SFHVURJKSA-N 0 2 489.468 3.758 50 10 JHCALN CCOc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1 ZINC000008871928 554767875 /nfs/dbraw/zinc/76/78/75/554767875.db2.gz UEKRIDQPWNLRDS-SFHVURJKSA-N 0 2 489.468 3.758 50 10 JHCALN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccccc4)C3=O)c2C)cc1 ZINC000013616248 555536268 /nfs/dbraw/zinc/53/62/68/555536268.db2.gz ZSUOTBSXQYUQSI-PXLXIMEGSA-N 0 2 457.486 3.937 50 10 JHCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(Br)cc1O ZINC000015013098 555854792 /nfs/dbraw/zinc/85/47/92/555854792.db2.gz WCIVUWWVJPCERO-XGICHPGQSA-N 0 2 465.687 3.792 50 10 JHCALN COc1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)cc2)cc1 ZINC000015800250 556008403 /nfs/dbraw/zinc/00/84/03/556008403.db2.gz OURUFFYSELZVAL-QJOMJCCJSA-N 0 2 458.470 3.819 50 10 JHCALN CCOc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1O ZINC000096220977 569738502 /nfs/dbraw/zinc/73/85/02/569738502.db2.gz LIZHILMORZLAAM-CYBMUJFWSA-N 0 2 492.436 3.828 50 10 biogenic JHCALN CCOc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)ccc1O ZINC000096220977 569738504 /nfs/dbraw/zinc/73/85/04/569738504.db2.gz LIZHILMORZLAAM-CYBMUJFWSA-N 0 2 492.436 3.828 50 10 biogenic JHCALN CC(C)n1nccc1[C@@H]1CC(=O)Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096221586 569738992 /nfs/dbraw/zinc/73/89/92/569738992.db2.gz NXVYZUMNFNZRBN-LBPRGKRZSA-N 0 2 464.430 3.501 50 10 biogenic JHCALN CC(C)n1nccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096221586 569738993 /nfs/dbraw/zinc/73/89/93/569738993.db2.gz NXVYZUMNFNZRBN-LBPRGKRZSA-N 0 2 464.430 3.501 50 10 biogenic JHCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)cc3Br)C2=O)cc1 ZINC000001079078 194019601 /nfs/dbraw/zinc/01/96/01/194019601.db2.gz SIPHTUPAOCWGRF-OQLLNIDSSA-N 0 2 475.295 3.531 50 10 JHCALN CC(=O)C(=C(C)O)c1cc(NS(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1 ZINC000000822119 553786743 /nfs/dbraw/zinc/78/67/43/553786743.db2.gz MZVPTQQLBLFTFQ-UHFFFAOYSA-N 0 2 486.571 3.550 50 10 JHCALN COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccc(O)c(O)c5)oc-4c32)cc2c1OCO2 ZINC000096114578 569733701 /nfs/dbraw/zinc/73/37/01/569733701.db2.gz PCMVQZRTFDXQGU-ZDUSSCGKSA-N 0 2 490.420 3.755 50 10 biogenic JHCALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc2c1OCO2 ZINC000096114578 569733702 /nfs/dbraw/zinc/73/37/02/569733702.db2.gz PCMVQZRTFDXQGU-ZDUSSCGKSA-N 0 2 490.420 3.755 50 10 biogenic JHCALN Cc1ccc(S(=O)(=O)Nc2ccc(O)c([C@@H](C(=O)C(C)C)C(=O)C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000100955623 569777883 /nfs/dbraw/zinc/77/78/83/569777883.db2.gz FOJBGKINANTYFV-KRWDZBQOSA-N 0 2 488.440 3.850 50 10 JHCALN CCOC(=O)c1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2cc(OC)ccc2OC)C1=O ZINC000038175967 569800037 /nfs/dbraw/zinc/80/00/37/569800037.db2.gz WZGJCXOMHLPWNM-VBKFSLOCSA-N 0 2 463.446 3.869 50 10 JHCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000008739125 521945740 /nfs/dbraw/zinc/94/57/40/521945740.db2.gz BPJGKTITDIKVDQ-WUXMJOGZSA-N 0 2 462.212 3.578 50 10 JHCALN Cn1c2cc(NS(=O)(=O)c3cccc4nsnc43)c(Sc3ccccc3)cc2n(C)c1=O ZINC000021883929 527097069 /nfs/dbraw/zinc/09/70/69/527097069.db2.gz MHMMBTWADXNNRF-UHFFFAOYSA-N 0 2 483.600 3.834 50 10 JHCALN O=C1Nc2ccc(Br)cc2/C1=C1\C(=O)NN(c2ccc(Cl)c(Cl)c2)C1=O ZINC000000753948 553777503 /nfs/dbraw/zinc/77/75/03/553777503.db2.gz RCWHJVOFKFISQQ-YPKPFQOOSA-N 0 2 453.079 3.540 50 10 JHCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000002333348 554152405 /nfs/dbraw/zinc/15/24/05/554152405.db2.gz CLIRACBSFJORLY-JAIQZWGSSA-N 0 2 487.424 3.569 50 10 JHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)C2=O)cc1 ZINC000006645260 554557451 /nfs/dbraw/zinc/55/74/51/554557451.db2.gz XNOUEKKJXPPLFG-WQRHYEAKSA-N 0 2 463.402 3.538 50 10 JHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCCOc3ccccc3OC)C2=O)cc1 ZINC000008983542 554847694 /nfs/dbraw/zinc/84/76/94/554847694.db2.gz UHGSLJLPPAQLLN-FXBPSFAMSA-N 0 2 488.496 3.828 50 10 JHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccccc3)C2=O)cc1Cl ZINC000009057244 554876465 /nfs/dbraw/zinc/87/64/65/554876465.db2.gz XUHDGRAAVVOZKB-RGEXLXHISA-N 0 2 465.893 3.896 50 10 JHCALN COC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000009309904 555085416 /nfs/dbraw/zinc/08/54/16/555085416.db2.gz BTSQXFOZHSVEGV-ZROIWOOFSA-N 0 2 472.284 3.788 50 10 JHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4)c(OC)c3)C2=O)cc1 ZINC000009310354 555085983 /nfs/dbraw/zinc/08/59/83/555085983.db2.gz AWBASLJLBZRVGM-KGENOOAVSA-N 0 2 458.470 3.949 50 10 JHCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=Cc1cc(Br)c(N2CCOCC2)o1 ZINC000009320206 555095184 /nfs/dbraw/zinc/09/51/84/555095184.db2.gz DIYRXGADUWZVFA-XFXZXTDPSA-N 0 2 464.247 3.525 50 10 JHCALN O=C1C(=Cc2c[nH]c3ccccc23)SC(=S)N1c1cc(O)n(-c2ccc(F)cc2)c1O ZINC000009833257 555535600 /nfs/dbraw/zinc/53/56/00/555535600.db2.gz SSNBKXTVRXTIGT-BDLODKHMSA-N 0 2 451.504 3.840 50 10 JHCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c(Br)c(Br)c1O ZINC000013914113 555646114 /nfs/dbraw/zinc/64/61/14/555646114.db2.gz ZWFIMXWOBSEVGL-YRNVUSSQSA-N 0 2 496.111 3.592 50 10 JHCALN COc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000014010758 555670376 /nfs/dbraw/zinc/67/03/76/555670376.db2.gz WWXSJZTWHCUVEB-CPNJWEJPSA-N 0 2 466.291 3.915 50 10 JHCALN COc1nccnc1NS(=O)(=O)c1ccc(NC=C2C(=O)N(c3cccc(Cl)c3)N=C2C)cc1 ZINC000095471466 569723562 /nfs/dbraw/zinc/72/35/62/569723562.db2.gz CPBYLMDGISPMTG-UYRXBGFRSA-N 0 2 498.952 3.658 50 10 JHCALN COC(=O)C[C@H](c1cccs1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115683 569734718 /nfs/dbraw/zinc/73/47/18/569734718.db2.gz VQDAYISBOQHSOV-LLVKDONJSA-N 0 2 470.455 3.745 50 10 biogenic JHCALN COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1OC ZINC000096221050 569738635 /nfs/dbraw/zinc/73/86/35/569738635.db2.gz OYGBCIRIGJZDBY-ZDUSSCGKSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN COc1cccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1OC ZINC000096221050 569738636 /nfs/dbraw/zinc/73/86/36/569738636.db2.gz OYGBCIRIGJZDBY-ZDUSSCGKSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN COC(=O)c1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1 ZINC000096220988 569738685 /nfs/dbraw/zinc/73/86/85/569738685.db2.gz UQUFLXLZNHAOQE-CQSZACIVSA-N 0 2 490.420 3.510 50 10 biogenic JHCALN COC(=O)c1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096220988 569738686 /nfs/dbraw/zinc/73/86/86/569738686.db2.gz UQUFLXLZNHAOQE-CQSZACIVSA-N 0 2 490.420 3.510 50 10 biogenic JHCALN COC(=O)C[C@H](c1ccc(F)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096222374 569739431 /nfs/dbraw/zinc/73/94/31/569739431.db2.gz KTQUUMDHURNNDU-CQSZACIVSA-N 0 2 482.416 3.822 50 10 biogenic JHCALN CCc1ccc(OCCCNC=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000100556668 569764433 /nfs/dbraw/zinc/76/44/33/569764433.db2.gz PEBXHRHWMDRBCC-RGEXLXHISA-N 0 2 461.440 3.793 50 10 JHCALN O=C1NC(=O)c2cc(-c3ccc(/C=C4\C(=O)NN(c5ccc(Cl)c(Cl)c5)C4=O)o3)ccc21 ZINC000001187266 194065028 /nfs/dbraw/zinc/06/50/28/194065028.db2.gz QPORCHKCDQHFKS-OQLLNIDSSA-N 0 2 468.252 3.598 50 10 JHCALN COc1cc([N+](=O)[O-])cc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1O ZINC000009933365 195025400 /nfs/dbraw/zinc/02/54/00/195025400.db2.gz SMXVBGNKACOZFF-QPEQYQDCSA-N 0 2 478.280 3.743 50 10 JHCALN CCOc1cc(/C=C2/C(=O)NN(c3cccc(F)c3)C2=O)ccc1OC(=O)c1cccs1 ZINC000016276377 520623319 /nfs/dbraw/zinc/62/33/19/520623319.db2.gz PAKMYNHOWDHSEA-BOPFTXTBSA-N 0 2 452.463 3.967 50 10 JHCALN CCOc1cc(/C=C2\C(=O)NN(c3ccc(Cl)cc3)C2=O)cc(I)c1OC ZINC000033675186 520628577 /nfs/dbraw/zinc/62/85/77/520628577.db2.gz LQPKHJQLVXXDMK-RIYZIHGNSA-N 0 2 498.704 3.813 50 10 JHCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OC(=O)c1cccs1 ZINC000016247817 521946409 /nfs/dbraw/zinc/94/64/09/521946409.db2.gz BMKURPOEYNTTMJ-WJDWOHSUSA-N 0 2 466.446 3.781 50 10 JHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCCOc4ccccc4)c3)C2=O)cc1 ZINC000006645270 554557787 /nfs/dbraw/zinc/55/77/87/554557787.db2.gz PHOCRPHWIKBTNO-QJOMJCCJSA-N 0 2 458.470 3.819 50 10 JHCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(Br)c3)C2=O)c1 ZINC000008743463 554646188 /nfs/dbraw/zinc/64/61/88/554646188.db2.gz AXLGCSVCKNRFJI-MDWZMJQESA-N 0 2 461.268 3.982 50 10 JHCALN COc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1[N+](=O)[O-] ZINC000008859981 554756545 /nfs/dbraw/zinc/75/65/45/554756545.db2.gz JMYRQEWPQCOXCV-UHFFFAOYSA-N 0 2 473.492 3.532 50 10 JHCALN CC(=O)NCCc1c(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)[nH]c2ccccc21 ZINC000009281511 555050786 /nfs/dbraw/zinc/05/07/86/555050786.db2.gz HJFVMIIGXOWQFD-STZFKDTASA-N 0 2 458.518 3.636 50 10 JHCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(O)c(Br)c3)C2=O)cc1 ZINC000009310927 555086991 /nfs/dbraw/zinc/08/69/91/555086991.db2.gz AYMMVVILNKLIGU-WUXMJOGZSA-N 0 2 480.112 3.892 50 10 JHCALN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000013575793 555514654 /nfs/dbraw/zinc/51/46/54/555514654.db2.gz LDAXIOVWSMNPCE-HYARGMPZSA-N 0 2 476.562 3.921 50 10 JHCALN COC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000015769791 555988398 /nfs/dbraw/zinc/98/83/98/555988398.db2.gz BTSQXFOZHSVEGV-NTEUORMPSA-N 0 2 472.284 3.992 50 10 JHCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Br)c1O ZINC000015837695 556021286 /nfs/dbraw/zinc/02/12/86/556021286.db2.gz RGSZJEULJXLMPH-AWNIVKPZSA-N 0 2 476.239 3.968 50 10 JHCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNN1C(=O)c2cccc3cccc(c32)C1=O ZINC000095537035 569725896 /nfs/dbraw/zinc/72/58/96/569725896.db2.gz IRWAFVFXXNFFAT-GZTJUZNOSA-N 0 2 460.833 3.601 50 10 JHCALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OC ZINC000096221275 569738764 /nfs/dbraw/zinc/73/87/64/569738764.db2.gz DCDGWDFLENLRIY-ZDUSSCGKSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC ZINC000096221275 569738765 /nfs/dbraw/zinc/73/87/65/569738765.db2.gz DCDGWDFLENLRIY-ZDUSSCGKSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1cc3ccccc3[nH]c1=O)CC(=O)O2 ZINC000096221316 569738772 /nfs/dbraw/zinc/73/87/72/569738772.db2.gz DSBXKGFFIZMKHT-ZDUSSCGKSA-N 0 2 499.431 3.565 50 10 biogenic JHCALN O=C1C[C@@H](c2cc3ccccc3[nH]c2=O)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221316 569738773 /nfs/dbraw/zinc/73/87/73/569738773.db2.gz DSBXKGFFIZMKHT-ZDUSSCGKSA-N 0 2 499.431 3.565 50 10 biogenic JHCALN COC(=O)C[C@@H](c1ccc(F)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096222372 569739547 /nfs/dbraw/zinc/73/95/47/569739547.db2.gz KTQUUMDHURNNDU-AWEZNQCLSA-N 0 2 482.416 3.822 50 10 biogenic JHCALN O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1)c1ccc(F)cc1 ZINC000012605751 195051433 /nfs/dbraw/zinc/05/14/33/195051433.db2.gz DHJHKCRRCCXHLF-UHFFFAOYSA-N 0 2 460.430 3.845 50 10 JHCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000096237061 130002038 /nfs/dbraw/zinc/00/20/38/130002038.db2.gz FQTRKYUYUVJKEZ-KOEQRZSOSA-N 0 2 484.556 3.906 50 10 JHCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)NCc4cccs4)c4ccccc34)C2=O)c1 ZINC000016265053 524534512 /nfs/dbraw/zinc/53/45/12/524534512.db2.gz CQFBUHZBKHNRGZ-XKZIYDEJSA-N 0 2 498.564 3.994 50 10 JHCALN Cc1ccc(NC(=O)COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2)cc1 ZINC000009259917 525068773 /nfs/dbraw/zinc/06/87/73/525068773.db2.gz OHCHHUHHKIWSSY-HZHRSRAPSA-N 0 2 469.497 3.987 50 10 JHCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(Br)cc1 ZINC000016309478 527047647 /nfs/dbraw/zinc/04/76/47/527047647.db2.gz NYBHAZOVDUAXTI-NTEUORMPSA-N 0 2 450.086 3.878 50 10 JHCALN O=c1c2ccc([O-])c(C[NH+]3CCN(CCO)CC3)c2oc(C(F)(F)F)c1-c1ccc(Cl)cc1 ZINC000020392444 527462442 /nfs/dbraw/zinc/46/24/42/527462442.db2.gz OBBQPDZNWBFFIJ-UHFFFAOYSA-N 0 2 482.886 3.948 50 10 JHCALN O=c1c2ccc([O-])c(CN3CC[NH+](CCO)CC3)c2oc(C(F)(F)F)c1-c1ccc(Cl)cc1 ZINC000020392444 527462453 /nfs/dbraw/zinc/46/24/53/527462453.db2.gz OBBQPDZNWBFFIJ-UHFFFAOYSA-N 0 2 482.886 3.948 50 10 JHCALN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c1 ZINC000006269498 554523705 /nfs/dbraw/zinc/52/37/05/554523705.db2.gz VYCZVIUCKXHVQJ-SFHVURJKSA-N 0 2 473.469 3.976 50 10 JHCALN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c1 ZINC000006269498 554523707 /nfs/dbraw/zinc/52/37/07/554523707.db2.gz VYCZVIUCKXHVQJ-SFHVURJKSA-N 0 2 473.469 3.976 50 10 JHCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCC)c(OC)c3)C2=O)cc1 ZINC000006508279 554548092 /nfs/dbraw/zinc/54/80/92/554548092.db2.gz VYROHTIGWPQNHS-YBEGLDIGSA-N 0 2 489.322 3.922 50 10 JHCALN COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2cc([N+](=O)[O-])ccc2O)C1=O ZINC000008819312 554704400 /nfs/dbraw/zinc/70/44/00/554704400.db2.gz QQYKDESDUIXREJ-YVLHZVERSA-N 0 2 459.505 3.539 50 10 JHCALN Cc1c(N2C(=O)/C(=C\c3cc([N+](=O)[O-])ccc3O)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000008972112 554844253 /nfs/dbraw/zinc/84/42/53/554844253.db2.gz ZGIBPKIPCNDJMY-GZTJUZNOSA-N 0 2 468.516 3.504 50 10 JHCALN CCOc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1 ZINC000027530522 556290650 /nfs/dbraw/zinc/29/06/50/556290650.db2.gz WHMFJOXUWBLLAH-RQZCQDPDSA-N 0 2 459.505 3.539 50 10 JHCALN COc1cc(Br)c(/C=C2/C(=O)NN(c3cccc(Br)c3)C2=O)cc1OC ZINC000027532565 556292880 /nfs/dbraw/zinc/29/28/80/556292880.db2.gz MRSCPHOAZHLUGP-MLPAPPSSSA-N 0 2 482.128 3.690 50 10 JHCALN COC(=O)C[C@@H](c1ccccc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096116260 569735300 /nfs/dbraw/zinc/73/53/00/569735300.db2.gz ATENMZAKVUILJJ-AWEZNQCLSA-N 0 2 464.426 3.683 50 10 biogenic JHCALN COc1cc(OC)cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096221443 569738759 /nfs/dbraw/zinc/73/87/59/569738759.db2.gz HRBDIDBBODMHEW-HNNXBMFYSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN COc1cc(OC)cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096221443 569738760 /nfs/dbraw/zinc/73/87/60/569738760.db2.gz HRBDIDBBODMHEW-HNNXBMFYSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN CCOc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)c1 ZINC000001193888 521381354 /nfs/dbraw/zinc/38/13/54/521381354.db2.gz BHHDHGGVLLCDRX-UDWIEESQSA-N 0 2 474.429 3.847 50 10 JHCALN COC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)c2C)cc1 ZINC000001205479 521931371 /nfs/dbraw/zinc/93/13/71/521931371.db2.gz PUHRARVYYYWISI-HMAPJEAMSA-N 0 2 473.485 3.556 50 10 JHCALN COc1cc(/C=C2/C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(=O)c1ccco1 ZINC000016196111 521950266 /nfs/dbraw/zinc/95/02/66/521950266.db2.gz UVSSFJCEGOZOGO-YBEGLDIGSA-N 0 2 472.375 3.988 50 10 JHCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1I ZINC000001184020 553929953 /nfs/dbraw/zinc/92/99/53/553929953.db2.gz HELLXNIWKZSSNU-OQLLNIDSSA-N 0 2 476.270 3.583 50 10 JHCALN O=C(c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1)N1CCCCC1 ZINC000002082221 554028151 /nfs/dbraw/zinc/02/81/51/554028151.db2.gz IKXPSVQUGPPCAL-RGEXLXHISA-N 0 2 452.898 3.545 50 10 JHCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(Br)o3)C2=O)cc1 ZINC000002258694 554120763 /nfs/dbraw/zinc/12/07/63/554120763.db2.gz WNQFKFXSAWLQGI-IZZDOVSWSA-N 0 2 454.074 3.779 50 10 JHCALN Cc1ccc(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c(C)c1 ZINC000006038768 554500623 /nfs/dbraw/zinc/50/06/23/554500623.db2.gz KTVZOZSOJCYHJJ-SFHVURJKSA-N 0 2 473.469 3.976 50 10 JHCALN Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c(C)c1 ZINC000006038768 554500625 /nfs/dbraw/zinc/50/06/25/554500625.db2.gz KTVZOZSOJCYHJJ-SFHVURJKSA-N 0 2 473.469 3.976 50 10 JHCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OC)c(OC)c3)C2=O)cc1 ZINC000006508276 554548143 /nfs/dbraw/zinc/54/81/43/554548143.db2.gz XFZOUNXSAPPKSD-DHDCSXOGSA-N 0 2 475.295 3.531 50 10 JHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCCOc4ccccc4)cc3)C2=O)cc1 ZINC000006645239 554557507 /nfs/dbraw/zinc/55/75/07/554557507.db2.gz GTRYYHPGDJFYLJ-QJOMJCCJSA-N 0 2 458.470 3.819 50 10 JHCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(I)cc1 ZINC000008424792 554579740 /nfs/dbraw/zinc/57/97/40/554579740.db2.gz GWAGRKITHUPGSL-ZROIWOOFSA-N 0 2 467.650 3.523 50 10 JHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC(=O)c4cccs4)c(OC)c3)C2=O)cc1 ZINC000008842993 554740311 /nfs/dbraw/zinc/74/03/11/554740311.db2.gz DGLURLFBFSYJNJ-SFQUDFHCSA-N 0 2 478.482 3.651 50 10 JHCALN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)o1 ZINC000009260007 555034332 /nfs/dbraw/zinc/03/43/32/555034332.db2.gz CJJXJUIXAXUHPJ-GZTJUZNOSA-N 0 2 451.366 3.669 50 10 JHCALN CCCOC(=O)c1ccc(Oc2coc3c(ccc([O-])c3C[NH+]3CCN(C)CC3)c2=O)cc1 ZINC000019367264 556346217 /nfs/dbraw/zinc/34/62/17/556346217.db2.gz YZBMOLWVWYHQKQ-UHFFFAOYSA-N 0 2 452.507 3.605 50 10 JHCALN CCCOC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN3CC[NH+](C)CC3)c2=O)cc1 ZINC000019367264 556346219 /nfs/dbraw/zinc/34/62/19/556346219.db2.gz YZBMOLWVWYHQKQ-UHFFFAOYSA-N 0 2 452.507 3.605 50 10 JHCALN COc1cc(OC)cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096221444 569738778 /nfs/dbraw/zinc/73/87/78/569738778.db2.gz HRBDIDBBODMHEW-OAHLLOKOSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN COc1cc(OC)cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096221444 569738779 /nfs/dbraw/zinc/73/87/79/569738779.db2.gz HRBDIDBBODMHEW-OAHLLOKOSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=O)N(c3ccc(C)cc3)C1=O)CCCC2 ZINC000097944357 569746684 /nfs/dbraw/zinc/74/66/84/569746684.db2.gz KXMZOPOWKAKKSV-VBKFSLOCSA-N 0 2 453.520 3.691 50 10 JHCALN COc1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1OCc1cn2ccccc2n1 ZINC000040152648 569820238 /nfs/dbraw/zinc/82/02/38/569820238.db2.gz MJYUVYXXMWGTPD-UHFFFAOYSA-N 0 2 467.532 3.727 50 10 JHCALN COc1nccnc1NS(=O)(=O)c1ccc(NC=C2C(C)=NN(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000103989398 569839708 /nfs/dbraw/zinc/83/97/08/569839708.db2.gz YRHFRYOGGFXTKK-KGENOOAVSA-N 0 2 492.561 3.621 50 10 JHCALN O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(I)o1 ZINC000001211963 194071544 /nfs/dbraw/zinc/07/15/44/194071544.db2.gz KFQVORZUUVNZMP-SOFGYWHQSA-N 0 2 477.041 3.857 50 10 JHCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000096234406 130001380 /nfs/dbraw/zinc/00/13/80/130001380.db2.gz OIRSCILWJJECKB-LFVJCYFKSA-N 0 2 488.519 3.736 50 10 JHCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1O ZINC000016156289 520623124 /nfs/dbraw/zinc/62/31/24/520623124.db2.gz WRAAQTQIBPEHMR-NTUHNPAUSA-N 0 2 476.239 3.968 50 10 JHCALN Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1O ZINC000016160788 520895292 /nfs/dbraw/zinc/89/52/92/520895292.db2.gz FEFSXHZUZWRBAE-ZROIWOOFSA-N 0 2 464.219 3.624 50 10 JHCALN Cc1c(Br)c(O)c(Br)cc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000006142935 525523925 /nfs/dbraw/zinc/52/39/25/525523925.db2.gz XWNBFHRMGNVSMS-UHFFFAOYSA-N 0 2 466.107 3.935 50 10 JHCALN O=C1NN(c2ccc(I)cc2)C(=O)/C1=C/c1ccc(Br)cc1 ZINC000033341001 527080999 /nfs/dbraw/zinc/08/09/99/527080999.db2.gz KOQNDFCOEBQNAJ-NTEUORMPSA-N 0 2 469.076 3.515 50 10 JHCALN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)c2C)cc1 ZINC000000666340 553742510 /nfs/dbraw/zinc/74/25/10/553742510.db2.gz ZSUOTBSXQYUQSI-JCMHNJIXSA-N 0 2 457.486 3.937 50 10 JHCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(O)c(Br)c1 ZINC000000852804 553798812 /nfs/dbraw/zinc/79/88/12/553798812.db2.gz LGKNDQQCIZESKD-KPKJPENVSA-N 0 2 466.085 3.584 50 10 JHCALN COCCNC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000002315480 554145528 /nfs/dbraw/zinc/14/55/28/554145528.db2.gz JAHYKYNCUCHRRC-XDHOZWIPSA-N 0 2 480.908 3.564 50 10 JHCALN Cc1ccc(S(=O)(=O)Nc2ccc(O)c([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c(C)c1 ZINC000006038769 554500646 /nfs/dbraw/zinc/50/06/46/554500646.db2.gz KTVZOZSOJCYHJJ-GOSISDBHSA-N 0 2 473.469 3.976 50 10 JHCALN Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c(C)c1 ZINC000006038769 554500648 /nfs/dbraw/zinc/50/06/48/554500648.db2.gz KTVZOZSOJCYHJJ-GOSISDBHSA-N 0 2 473.469 3.976 50 10 JHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C2=O)cc1 ZINC000013569504 555507935 /nfs/dbraw/zinc/50/79/35/555507935.db2.gz JQASVRBFHRHQBQ-CIAFOILYSA-N 0 2 460.446 3.677 50 10 JHCALN CCOC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000014010736 555670267 /nfs/dbraw/zinc/67/02/67/555670267.db2.gz KRVKFWYOIGSCKZ-WOJGMQOQSA-N 0 2 452.463 3.761 50 10 JHCALN COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccc(C)cc1)C[N@@H+](Cc1ccccc1O)CC2 ZINC000019340519 556342941 /nfs/dbraw/zinc/34/29/41/556342941.db2.gz YXEAJSTYDRVLDZ-UHFFFAOYSA-N 0 2 472.588 3.908 50 10 JHCALN COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccc(C)cc1)C[N@H+](Cc1ccccc1O)CC2 ZINC000019340519 556342944 /nfs/dbraw/zinc/34/29/44/556342944.db2.gz YXEAJSTYDRVLDZ-UHFFFAOYSA-N 0 2 472.588 3.908 50 10 JHCALN COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114418 569733423 /nfs/dbraw/zinc/73/34/23/569733423.db2.gz VTHICKYRHKXNAT-HNNXBMFYSA-N 0 2 494.452 3.692 50 10 biogenic JHCALN COC(=O)C[C@@H](c1cccs1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115682 569734652 /nfs/dbraw/zinc/73/46/52/569734652.db2.gz VQDAYISBOQHSOV-NSHDSACASA-N 0 2 470.455 3.745 50 10 biogenic JHCALN COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1 ZINC000096222714 569739709 /nfs/dbraw/zinc/73/97/09/569739709.db2.gz HLXMXCUBPFOGMH-CQSZACIVSA-N 0 2 462.410 3.732 50 10 biogenic JHCALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096222714 569739710 /nfs/dbraw/zinc/73/97/10/569739710.db2.gz HLXMXCUBPFOGMH-CQSZACIVSA-N 0 2 462.410 3.732 50 10 biogenic JHCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1O ZINC000038178282 569800048 /nfs/dbraw/zinc/80/00/48/569800048.db2.gz JCZPMAKEBAWKKB-QPEQYQDCSA-N 0 2 494.241 3.608 50 10 JHCALN CC1=NN(c2ccccc2C)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000016362857 520897044 /nfs/dbraw/zinc/89/70/44/520897044.db2.gz OGJNPHQIUCRGAG-QGOAFFKASA-N 0 2 453.549 3.971 50 10 JHCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)c(Br)c3)C2=O)cc1 ZINC000001203744 521036989 /nfs/dbraw/zinc/03/69/89/521036989.db2.gz HGLXZNAPSUTBGF-LFIBNONCSA-N 0 2 458.312 3.580 50 10 JHCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(Br)cc1O ZINC000013943172 521963519 /nfs/dbraw/zinc/96/35/19/521963519.db2.gz OMMDNROAKSBPSE-WUXMJOGZSA-N 0 2 496.111 3.592 50 10 JHCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNN1CCCC[C@H]1c1cccnc1 ZINC000008974805 554846070 /nfs/dbraw/zinc/84/60/70/554846070.db2.gz BBHOMUNUAXFZEW-FDWYHIAWSA-N 0 2 470.327 3.883 50 10 biogenic JHCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OC(C)C ZINC000013940435 555650929 /nfs/dbraw/zinc/65/09/29/555650929.db2.gz RFPAVNVWPJKJAO-YBEGLDIGSA-N 0 2 459.296 3.911 50 10 JHCALN Cn1c2c(c(-c3ccccc3)n3c2[C@@H](c2cc([N+](=O)[O-])ccc2O)Nc2ccccc2-3)c(=O)n(C)c1=O ZINC000015834067 556018702 /nfs/dbraw/zinc/01/87/02/556018702.db2.gz JCLFREWUOHYODM-JOCHJYFZSA-N 0 2 495.495 3.824 50 10 JHCALN Cc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2)cc1 ZINC000095471549 569723626 /nfs/dbraw/zinc/72/36/26/569723626.db2.gz FEQYHASANUSOAO-JCMHNJIXSA-N 0 2 490.541 3.683 50 10 JHCALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1O ZINC000096115810 569734891 /nfs/dbraw/zinc/73/48/91/569734891.db2.gz UNZNEYCPXFEEGD-ZDUSSCGKSA-N 0 2 462.410 3.732 50 10 biogenic JHCALN CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(C)cc4)N=C3C)cc2)s1 ZINC000100500358 569762706 /nfs/dbraw/zinc/76/27/06/569762706.db2.gz HMJJIRDDIXEIIN-UYRXBGFRSA-N 0 2 482.591 3.928 50 10 JHCALN COc1nccnc1NS(=O)(=O)c1ccc(NC=C2C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1 ZINC000100502164 569762910 /nfs/dbraw/zinc/76/29/10/569762910.db2.gz FHSHGNKINYMHBC-UYRXBGFRSA-N 0 2 498.952 3.658 50 10 JHCALN COc1cc(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c1O ZINC000001211971 194071513 /nfs/dbraw/zinc/07/15/13/194071513.db2.gz MNMGIIHDFQDVBS-NTUHNPAUSA-N 0 2 465.687 3.792 50 10 JHCALN CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl ZINC000015012302 520798890 /nfs/dbraw/zinc/79/88/90/520798890.db2.gz QYBKDXZLMNCKQN-ZSOIEALJSA-N 0 2 463.273 3.602 50 10 JHCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I ZINC000001208063 523415358 /nfs/dbraw/zinc/41/53/58/523415358.db2.gz PRJHTNAZIHZLKO-MDWZMJQESA-N 0 2 482.661 3.620 50 10 JHCALN O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1)Nc1ccc(F)cc1 ZINC000009259565 526946971 /nfs/dbraw/zinc/94/69/71/526946971.db2.gz NUUWBSZYBQQCMI-FYJGNVAPSA-N 0 2 477.423 3.649 50 10 JHCALN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cccc(OC(=O)c4cccs4)c3)C2=O)cc1 ZINC000008496902 554600864 /nfs/dbraw/zinc/60/08/64/554600864.db2.gz SWAFQXJUTFNVOU-RGEXLXHISA-N 0 2 462.483 3.605 50 10 JHCALN COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)c2C)cc1 ZINC000022135453 555881108 /nfs/dbraw/zinc/88/11/08/555881108.db2.gz PUHRARVYYYWISI-HYARGMPZSA-N 0 2 473.485 3.556 50 10 JHCALN COC(=O)C[C@@H](c1ccccc1OC)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114657 569733721 /nfs/dbraw/zinc/73/37/21/569733721.db2.gz DPULOTDBNBFHFN-AWEZNQCLSA-N 0 2 494.452 3.692 50 10 biogenic JHCALN COC(=O)C[C@H](c1ccsc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115206 569734275 /nfs/dbraw/zinc/73/42/75/569734275.db2.gz IVFHUVCBYHVKAA-GFCCVEGCSA-N 0 2 470.455 3.745 50 10 biogenic JHCALN COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1OC ZINC000096221052 569738528 /nfs/dbraw/zinc/73/85/28/569738528.db2.gz OYGBCIRIGJZDBY-CYBMUJFWSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN COc1cccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1OC ZINC000096221052 569738530 /nfs/dbraw/zinc/73/85/30/569738530.db2.gz OYGBCIRIGJZDBY-CYBMUJFWSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN COc1cccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096220938 569738689 /nfs/dbraw/zinc/73/86/89/569738689.db2.gz WALWEDAADXYCNX-CQSZACIVSA-N 0 2 462.410 3.732 50 10 biogenic JHCALN COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096220938 569738690 /nfs/dbraw/zinc/73/86/90/569738690.db2.gz WALWEDAADXYCNX-CQSZACIVSA-N 0 2 462.410 3.732 50 10 biogenic JHCALN CCN(CC)c1ccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000106213843 569853888 /nfs/dbraw/zinc/85/38/88/569853888.db2.gz DWFUVRJOYMTMCO-TXPKVOOTSA-N 0 2 457.543 3.863 50 10 JHCALN COc1ccc(OCCOc2cccc(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)c2)cc1 ZINC000013899050 524962992 /nfs/dbraw/zinc/96/29/92/524962992.db2.gz UXTFQPLFJSRGNR-ULJHMMPZSA-N 0 2 488.496 3.828 50 10 JHCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cccn1-c1ccc(O)cc1 ZINC000001151633 527048159 /nfs/dbraw/zinc/04/81/59/527048159.db2.gz HPJAQMGMXAAKHA-PDGQHHTCSA-N 0 2 452.264 3.612 50 10 JHCALN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=O)N(c3cccc(C)c3)C1=O)CCCC2 ZINC000000805212 553784541 /nfs/dbraw/zinc/78/45/41/553784541.db2.gz TYSIHVAGESVBKJ-VBKFSLOCSA-N 0 2 453.520 3.691 50 10 JHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCCOc4ccccc4)c(OC)c3)C2=O)cc1 ZINC000008983618 554847740 /nfs/dbraw/zinc/84/77/40/554847740.db2.gz SVIRNCDJIBZIFO-JWGURIENSA-N 0 2 488.496 3.828 50 10 JHCALN COc1cc(OC)c(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000013471323 555402555 /nfs/dbraw/zinc/40/25/55/555402555.db2.gz AVTVRERYCLWRLH-NTUHNPAUSA-N 0 2 465.687 3.786 50 10 JHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4)c(OC)c3)C2=O)cc1 ZINC000008711800 569596084 /nfs/dbraw/zinc/59/60/84/569596084.db2.gz AWBASLJLBZRVGM-STZFKDTASA-N 0 2 458.470 3.949 50 10 JHCALN COC(=O)C[C@H](c1ccccc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096116261 569735331 /nfs/dbraw/zinc/73/53/31/569735331.db2.gz ATENMZAKVUILJJ-CQSZACIVSA-N 0 2 464.426 3.683 50 10 biogenic JHCALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c(F)c1 ZINC000096221604 569739079 /nfs/dbraw/zinc/73/90/79/569739079.db2.gz GKHVGXMEHAZXLC-ZDUSSCGKSA-N 0 2 480.400 3.871 50 10 biogenic JHCALN COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c(F)c1 ZINC000096221604 569739081 /nfs/dbraw/zinc/73/90/81/569739081.db2.gz GKHVGXMEHAZXLC-ZDUSSCGKSA-N 0 2 480.400 3.871 50 10 biogenic JHCALN O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000100640810 569765886 /nfs/dbraw/zinc/76/58/86/569765886.db2.gz VOKZEASWGHKBAV-KQWNVCNZSA-N 0 2 484.556 3.964 50 10 JHCALN CCCCn1c(=O)c(C2=NN(C(C)=O)[C@H](c3ccc(N(CC)CC)cc3)C2)c(O)[nH]c1=S ZINC000101456255 569798241 /nfs/dbraw/zinc/79/82/41/569798241.db2.gz LYVTUESBDJZCOJ-IBGZPJMESA-N 0 2 457.600 3.955 50 10 JHCALN CCCCn1c(O)c(C2=NN(C(C)=O)[C@H](c3ccc(N(CC)CC)cc3)C2)c(=O)[nH]c1=S ZINC000101456255 569798242 /nfs/dbraw/zinc/79/82/42/569798242.db2.gz LYVTUESBDJZCOJ-IBGZPJMESA-N 0 2 457.600 3.955 50 10 JHCALN O=C(c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1)N1CCCCC1 ZINC000103068000 569832507 /nfs/dbraw/zinc/83/25/07/569832507.db2.gz IKXPSVQUGPPCAL-XMHGGMMESA-N 0 2 452.898 3.545 50 10 JHCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000009891825 195015388 /nfs/dbraw/zinc/01/53/88/195015388.db2.gz ROCXFLMMYOQHKG-FYJGNVAPSA-N 0 2 478.530 3.557 50 10 JHCALN COc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)c(Br)c(Br)c1O ZINC000027527777 521946435 /nfs/dbraw/zinc/94/64/35/521946435.db2.gz KQYNVLHXIHYHRS-WDZFZDKYSA-N 0 2 486.091 3.526 50 10 JHCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)ccc1OC(C)C ZINC000001185895 521964186 /nfs/dbraw/zinc/96/41/86/521964186.db2.gz NFWAKMDOVRQFBB-CXUHLZMHSA-N 0 2 459.296 3.911 50 10 JHCALN O=S(=O)(N[C@@H]1NN=C(c2cc(Cl)cc(Cl)c2O)N1Nc1ccccc1)c1ccccc1 ZINC000012339785 527239908 /nfs/dbraw/zinc/23/99/08/527239908.db2.gz SOYQTDWRVTXARS-FQEVSTJZSA-N 0 2 478.361 3.555 50 10 JHCALN COc1ccc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)cc1Br ZINC000000666426 553742606 /nfs/dbraw/zinc/74/26/06/553742606.db2.gz ZBZVQBGQNSVZCF-MDWZMJQESA-N 0 2 452.102 3.682 50 10 JHCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OCC(=O)OC ZINC000009311102 555087300 /nfs/dbraw/zinc/08/73/00/555087300.db2.gz ZFOLDBMITGZTKX-RQZCQDPDSA-N 0 2 486.908 3.574 50 10 JHCALN CCOc1c(Br)cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc1OC ZINC000015659918 555923048 /nfs/dbraw/zinc/92/30/48/555923048.db2.gz RMKSTCWSKQVCOQ-AUWJEWJLSA-N 0 2 451.704 3.971 50 10 JHCALN COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096220893 569738557 /nfs/dbraw/zinc/73/85/57/569738557.db2.gz QGJHYCMBMKFGCF-HNNXBMFYSA-N 0 2 478.453 3.986 50 10 biogenic JHCALN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000100929737 569776327 /nfs/dbraw/zinc/77/63/27/569776327.db2.gz FOKRFVSDQSWXCD-UYRXBGFRSA-N 0 2 453.549 3.971 50 10 JHCALN COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000003255133 194253166 /nfs/dbraw/zinc/25/31/66/194253166.db2.gz AWXMUXHOZCRKAN-UHFFFAOYSA-N 0 2 496.950 3.712 50 10 aggregator JHCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000096234393 130001326 /nfs/dbraw/zinc/00/13/26/130001326.db2.gz NVKVUFBVZRVUAQ-KOEQRZSOSA-N 0 2 484.556 3.906 50 10 JHCALN CCCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3C[NH+]3CCOCC3)c2=O)cc1 ZINC000020391823 520224614 /nfs/dbraw/zinc/22/46/14/520224614.db2.gz QFPGCLPDMCQDAM-UHFFFAOYSA-N 0 2 453.491 3.998 50 10 biogenic JHCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1O ZINC000002119686 554054768 /nfs/dbraw/zinc/05/47/68/554054768.db2.gz CAHOJNAGXQWRRS-NTUHNPAUSA-N 0 2 465.687 3.873 50 10 JHCALN COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(=C(O)c2ccccn2)[C@]12C(=O)Nc1ccccc12 ZINC000009309714 555085053 /nfs/dbraw/zinc/08/50/53/555085053.db2.gz LZBVGPLDMASHQE-KALPRAJFSA-N 0 2 465.509 3.652 50 10 JHCALN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4F)cc3)C2=O)cc1 ZINC000015837372 556020991 /nfs/dbraw/zinc/02/09/91/556020991.db2.gz FBYNULQGFAMIGC-KGENOOAVSA-N 0 2 474.444 3.858 50 10 JHCALN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000008721677 569598669 /nfs/dbraw/zinc/59/86/69/569598669.db2.gz WYNYCANLYOXRED-WQRHYEAKSA-N 0 2 480.868 3.630 50 10 JHCALN COC(=O)C[C@@H](c1ccccc1F)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114852 569733785 /nfs/dbraw/zinc/73/37/85/569733785.db2.gz ZNSOWXOSOSMOMH-ZDUSSCGKSA-N 0 2 482.416 3.822 50 10 biogenic JHCALN CC(C)n1nccc1[C@H]1CC(=O)Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096221588 569738999 /nfs/dbraw/zinc/73/89/99/569738999.db2.gz NXVYZUMNFNZRBN-GFCCVEGCSA-N 0 2 464.430 3.501 50 10 biogenic JHCALN CC(C)n1nccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096221588 569739001 /nfs/dbraw/zinc/73/90/01/569739001.db2.gz NXVYZUMNFNZRBN-GFCCVEGCSA-N 0 2 464.430 3.501 50 10 biogenic JHCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(C)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)c1 ZINC000101122772 569783553 /nfs/dbraw/zinc/78/35/53/569783553.db2.gz STVIEFBPOGTTIU-UCQKPKSFSA-N 0 2 494.507 3.678 50 10 JHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(Br)cc3)C2=O)cc1 ZINC000002980712 194193668 /nfs/dbraw/zinc/19/36/68/194193668.db2.gz QVSRAGZAQNWNRR-CPNJWEJPSA-N 0 2 466.291 3.915 50 10 JHCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1O ZINC000009259866 520628611 /nfs/dbraw/zinc/62/86/11/520628611.db2.gz PDKZBJZVHPECSC-OVCLIPMQSA-N 0 2 459.296 3.837 50 10 JHCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC ZINC000016195114 521944805 /nfs/dbraw/zinc/94/48/05/521944805.db2.gz FKHBPIKBLYMYAC-QPEQYQDCSA-N 0 2 465.687 3.786 50 10 JHCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(Br)c(N3CCOCC3)o2)C1=O ZINC000001170031 525220697 /nfs/dbraw/zinc/22/06/97/525220697.db2.gz HCDWRYSNRVOLKJ-GXDHUFHOSA-N 0 2 460.284 3.694 50 10 JHCALN COc1cc(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c1OC ZINC000001180281 553928583 /nfs/dbraw/zinc/92/85/83/553928583.db2.gz YBFUWZQEUYRXEH-CXUHLZMHSA-N 0 2 459.296 3.750 50 10 JHCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1I ZINC000008424791 554579693 /nfs/dbraw/zinc/57/96/93/554579693.db2.gz VYWQGNVBXKMBBW-XFXZXTDPSA-N 0 2 467.650 3.523 50 10 JHCALN COC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1OC ZINC000008737850 569602133 /nfs/dbraw/zinc/60/21/33/569602133.db2.gz DUEPCOQIIJCNKS-WOJGMQOQSA-N 0 2 452.463 3.877 50 10 JHCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000095531971 569725457 /nfs/dbraw/zinc/72/54/57/569725457.db2.gz DNHYNRUPKKVADX-NTUHNPAUSA-N 0 2 476.239 3.968 50 10 JHCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1cc3ccccc3[nH]c1=O)CC(=O)O2 ZINC000096221317 569738889 /nfs/dbraw/zinc/73/88/89/569738889.db2.gz DSBXKGFFIZMKHT-CYBMUJFWSA-N 0 2 499.431 3.565 50 10 biogenic JHCALN O=C1C[C@H](c2cc3ccccc3[nH]c2=O)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221317 569738891 /nfs/dbraw/zinc/73/88/91/569738891.db2.gz DSBXKGFFIZMKHT-CYBMUJFWSA-N 0 2 499.431 3.565 50 10 biogenic JHCALN COc1ccccc1[C@@H]1CC(=O)Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096221779 569739109 /nfs/dbraw/zinc/73/91/09/569739109.db2.gz FWJNLDYZWOMVMK-ZDUSSCGKSA-N 0 2 462.410 3.732 50 10 biogenic JHCALN COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096221779 569739110 /nfs/dbraw/zinc/73/91/10/569739110.db2.gz FWJNLDYZWOMVMK-ZDUSSCGKSA-N 0 2 462.410 3.732 50 10 biogenic JHCALN COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1OC ZINC000035984024 569742898 /nfs/dbraw/zinc/74/28/98/569742898.db2.gz ILNFASYKQCZQKK-ZDLGFXPLSA-N 0 2 489.531 3.548 50 10 JHCALN COc1cc(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c1OC ZINC000009891809 195015483 /nfs/dbraw/zinc/01/54/83/195015483.db2.gz XVTKYBZDJGJYGI-CXUHLZMHSA-N 0 2 459.296 3.750 50 10 JHCALN COc1cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc(Br)c1OC ZINC000013600971 521946117 /nfs/dbraw/zinc/94/61/17/521946117.db2.gz QMXUWJVQEIQJHV-QPEQYQDCSA-N 0 2 482.128 3.690 50 10 JHCALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1cccc(I)c1 ZINC000000910390 553841230 /nfs/dbraw/zinc/84/12/30/553841230.db2.gz UNSNJYNPHNWOBU-ZROIWOOFSA-N 0 2 469.076 3.515 50 10 JHCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCCOc3ccccc3)C2=O)cc1 ZINC000006645280 554557713 /nfs/dbraw/zinc/55/77/13/554557713.db2.gz PFPXGWLQBSFKBI-XLNRJJMWSA-N 0 2 458.470 3.819 50 10 JHCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000008766848 554667283 /nfs/dbraw/zinc/66/72/83/554667283.db2.gz CLIRACBSFJORLY-RGVLZGJSSA-N 0 2 487.424 3.773 50 10 JHCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cc2c(cc1Br)OCO2 ZINC000009323157 555096250 /nfs/dbraw/zinc/09/62/50/555096250.db2.gz DCOLBYPUVMAHOM-XGICHPGQSA-N 0 2 494.095 3.607 50 10 JHCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O ZINC000016162429 556127719 /nfs/dbraw/zinc/12/77/19/556127719.db2.gz HNBPKKLLWPOCOF-RCCKNPSSSA-N 0 2 486.528 3.569 50 10 JHCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1O ZINC000034138445 569639578 /nfs/dbraw/zinc/63/95/78/569639578.db2.gz BJOZHLNEJINALC-QPEQYQDCSA-N 0 2 461.268 3.987 50 10 JHCALN O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000035304029 569679830 /nfs/dbraw/zinc/67/98/30/569679830.db2.gz RLFNNKYDXNHKMR-VIZOYTHASA-N 0 2 494.348 3.903 50 10 JHCALN O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000035304024 569679834 /nfs/dbraw/zinc/67/98/34/569679834.db2.gz RLFNNKYDXNHKMR-CHHVJCJISA-N 0 2 494.348 3.903 50 10 JHCALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@@H](c2cccc3nccnc32)CC(=O)O1 ZINC000096114299 569733404 /nfs/dbraw/zinc/73/34/04/569733404.db2.gz HWRADNJSYYEIHC-CQSZACIVSA-N 0 2 468.421 3.961 50 10 biogenic JHCALN COC(=O)C[C@H](c1ccccc1F)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114853 569733939 /nfs/dbraw/zinc/73/39/39/569733939.db2.gz ZNSOWXOSOSMOMH-CYBMUJFWSA-N 0 2 482.416 3.822 50 10 biogenic JHCALN COc1cc(S(=O)(=O)N2CCCCC2)ccc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000100296120 569756915 /nfs/dbraw/zinc/75/69/15/569756915.db2.gz CNHURGLJEPASDF-CAPFRKAQSA-N 0 2 454.552 3.588 50 10 JHCALN Cc1c(NC=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000102931302 569828473 /nfs/dbraw/zinc/82/84/73/569828473.db2.gz MKMRDUMDZQWTKD-QINSGFPZSA-N 0 2 451.870 3.557 50 10 JHCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc2c1C(=O)c1ccccc1C2=O ZINC000105980067 569853695 /nfs/dbraw/zinc/85/36/95/569853695.db2.gz ZBSBYFUTDROFNW-LDADJPATSA-N 0 2 471.856 3.694 50 10 JHCALN COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000220969036 569883649 /nfs/dbraw/zinc/88/36/49/569883649.db2.gz PWZPGJIFHHNSTQ-ZHZULCJRSA-N 0 2 473.441 3.849 50 10 JHCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000001106754 194025616 /nfs/dbraw/zinc/02/56/16/194025616.db2.gz RSWKTEOUJSUCCJ-YVLHZVERSA-N 0 2 469.375 3.891 50 10 JHCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000009891792 195015289 /nfs/dbraw/zinc/01/52/89/195015289.db2.gz IBAHNZAYNHCCMN-DHDCSXOGSA-N 0 2 481.804 3.903 50 10 JHCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(I)o3)C2=O)cc1 ZINC000001202593 519836815 /nfs/dbraw/zinc/83/68/15/519836815.db2.gz CAAYGEVQEPHBHQ-NTEUORMPSA-N 0 2 450.232 3.674 50 10 JHCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1I ZINC000001207517 523417674 /nfs/dbraw/zinc/41/76/74/523417674.db2.gz HWZLHWFZXKDUJP-OQLLNIDSSA-N 0 2 476.270 3.583 50 10 JHCALN CCOc1cc(/C=C2\C(=O)NN(c3ccc(Cl)cc3)C2=O)cc(I)c1O ZINC000000993643 553896632 /nfs/dbraw/zinc/89/66/32/553896632.db2.gz CQZJGEKVVZJVDT-NTUHNPAUSA-N 0 2 484.677 3.510 50 10 JHCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(C)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)c1 ZINC000008435405 554587450 /nfs/dbraw/zinc/58/74/50/554587450.db2.gz STVIEFBPOGTTIU-OEAKJJBVSA-N 0 2 494.507 3.678 50 10 JHCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(Br)o3)C2=O)cc1 ZINC000009311407 555087713 /nfs/dbraw/zinc/08/77/13/555087713.db2.gz WNQFKFXSAWLQGI-WDZFZDKYSA-N 0 2 454.074 3.779 50 10 JHCALN CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c2ccccc21 ZINC000009465996 555241365 /nfs/dbraw/zinc/24/13/65/555241365.db2.gz DPBNSHVIEHUCQF-GZTJUZNOSA-N 0 2 485.281 3.932 50 10 JHCALN C[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c([O-])c(Br)c2O)N3)C1 ZINC000020083375 555631303 /nfs/dbraw/zinc/63/13/03/555631303.db2.gz ABRACPIJFGUVEO-CQSZACIVSA-N 0 2 489.189 3.526 50 10 JHCALN C[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c([O-])c(Br)c2O)N3)C1 ZINC000020083375 555631306 /nfs/dbraw/zinc/63/13/06/555631306.db2.gz ABRACPIJFGUVEO-CQSZACIVSA-N 0 2 489.189 3.526 50 10 JHCALN COc1ccc(C=C2C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1Br ZINC000015769347 555988453 /nfs/dbraw/zinc/98/84/53/555988453.db2.gz CDBGPNRNYUJOIY-IZZDOVSWSA-N 0 2 495.713 3.795 50 10 JHCALN COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc3nsnc32)c(OC)c1 ZINC000019108173 556330575 /nfs/dbraw/zinc/33/05/75/556330575.db2.gz YHQNSLSDTQOORQ-UHFFFAOYSA-N 0 2 470.532 3.762 50 10 JHCALN CCN(CC)c1ccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc1[N+](=O)[O-] ZINC000032109799 556420244 /nfs/dbraw/zinc/42/02/44/556420244.db2.gz KUQRFRPHGQHUSG-WJDWOHSUSA-N 0 2 459.300 3.665 50 10 JHCALN COc1ccc(OC)c([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096222684 569739654 /nfs/dbraw/zinc/73/96/54/569739654.db2.gz PAAQPNJUHRLXIX-CQSZACIVSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN COc1ccc(OC)c([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096222684 569739655 /nfs/dbraw/zinc/73/96/55/569739655.db2.gz PAAQPNJUHRLXIX-CQSZACIVSA-N 0 2 492.436 3.741 50 10 biogenic JHCALN O=C1C(=Cc2c[nH]c3ccccc23)SC(=S)N1c1cc(O)n(-c2ccc(F)cc2)c1O ZINC000100972136 569778120 /nfs/dbraw/zinc/77/81/20/569778120.db2.gz SSNBKXTVRXTIGT-NBPJVQFTSA-N 0 2 451.504 3.840 50 10 JHCALN CCN(CC)c1ccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000245245603 570059067 /nfs/dbraw/zinc/05/90/67/570059067.db2.gz DWFUVRJOYMTMCO-JTDSTZFVSA-N 0 2 457.543 3.863 50 10 JHCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(Br)cc1O ZINC000001161880 521963892 /nfs/dbraw/zinc/96/38/92/521963892.db2.gz WCIVUWWVJPCERO-LFYBBSHMSA-N 0 2 465.687 3.792 50 10 JHCALN CN(C)c1ccc(-n2cccc2/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1 ZINC000001172489 522128368 /nfs/dbraw/zinc/12/83/68/522128368.db2.gz FRRIDELYYITOOI-ZHZULCJRSA-N 0 2 479.334 3.972 50 10 JHCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccccc1I ZINC000002738676 554320479 /nfs/dbraw/zinc/32/04/79/554320479.db2.gz MSNQBCQHLNMINJ-XFXZXTDPSA-N 0 2 467.650 3.523 50 10 JHCALN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC(=O)c4cccs4)c(OC)c3)C2=O)cc1 ZINC000008443155 554592905 /nfs/dbraw/zinc/59/29/05/554592905.db2.gz MFSXOXMBHVUGLT-AQTBWJFISA-N 0 2 492.509 3.614 50 10 JHCALN Cc1c(C)c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(S(=O)(=O)c2ccccc2)c1O ZINC000008846626 554745543 /nfs/dbraw/zinc/74/55/43/554745543.db2.gz MFCAAIAHBUUNIP-UHFFFAOYSA-N 0 2 462.505 3.551 50 10 JHCALN CCN(CC)c1ccc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)cc1[N+](=O)[O-] ZINC000013477197 555403153 /nfs/dbraw/zinc/40/31/53/555403153.db2.gz KUQRFRPHGQHUSG-LFIBNONCSA-N 0 2 459.300 3.665 50 10 JHCALN Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000013942160 555653058 /nfs/dbraw/zinc/65/30/58/555653058.db2.gz AQLMRUSCMWKTTR-CJLVFECKSA-N 0 2 459.458 3.822 50 10 JHCALN Cc1c(NC=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000017147050 556226384 /nfs/dbraw/zinc/22/63/84/556226384.db2.gz WRHQXZLPICRBEK-SFQUDFHCSA-N 0 2 485.422 3.922 50 10 JHCALN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000095471485 569723540 /nfs/dbraw/zinc/72/35/40/569723540.db2.gz MNPVNADRQNCJAS-FYJGNVAPSA-N 0 2 480.525 3.752 50 10 JHCALN COC(=O)C[C@H](c1ccc(C)o1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115117 569734017 /nfs/dbraw/zinc/73/40/17/569734017.db2.gz ZBCATEASZARQCD-GFCCVEGCSA-N 0 2 468.414 3.584 50 10 biogenic JHCALN COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221240 569738817 /nfs/dbraw/zinc/73/88/17/569738817.db2.gz XNSFJGCTDFIGNW-OAHLLOKOSA-N 0 2 478.453 3.986 50 10 biogenic JHCALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c(F)c1 ZINC000096221606 569738981 /nfs/dbraw/zinc/73/89/81/569738981.db2.gz GKHVGXMEHAZXLC-CYBMUJFWSA-N 0 2 480.400 3.871 50 10 biogenic JHCALN COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c(F)c1 ZINC000096221606 569738982 /nfs/dbraw/zinc/73/89/82/569738982.db2.gz GKHVGXMEHAZXLC-CYBMUJFWSA-N 0 2 480.400 3.871 50 10 biogenic JHCALN