smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Cc1ccccc1)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000001352119 194099821 /nfs/dbraw/zinc/09/98/21/194099821.db2.gz NKNUHJRDFCTELD-GOSISDBHSA-N -1 3 462.941 3.165 40 0 JGABHM Cc1ccc(Cn2nnc3c2nc([C@@H]2CCCN(C(=O)c4ccc(F)cc4F)C2)[n-]c3=O)cc1 ZINC000001334072 194092995 /nfs/dbraw/zinc/09/29/95/194092995.db2.gz IKURXJVWPCFLHJ-MRXNPFEDSA-N -1 3 464.476 3.169 40 0 JGABHM O=C(NC1CCCCC1)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000001334807 194093285 /nfs/dbraw/zinc/09/32/85/194093285.db2.gz JWMZGARGSJIOHI-INIZCTEOSA-N -1 3 469.977 3.438 40 0 JGABHM O=C1Nc2ccc(-c3ccccc3F)cc2C(=O)N2CC[C@H]([N-]S(=O)(=O)c3cccs3)[C@@H]12 ZINC000003839510 194362750 /nfs/dbraw/zinc/36/27/50/194362750.db2.gz YMZAXBLHLKHQNI-ICSRJNTNSA-N -1 3 471.535 3.068 40 0 biogenic,in-vitro JGABHM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]Cc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000020768668 195223555 /nfs/dbraw/zinc/22/35/55/195223555.db2.gz MRLPUJKTDOKPNA-UHFFFAOYSA-N -1 3 458.989 3.002 40 0 JGABHM O=C(CN1CCc2nc(N3CCCC3)[n-]c(=O)c2C1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000057721414 195358341 /nfs/dbraw/zinc/35/83/41/195358341.db2.gz WHEBODWWONMXKR-UHFFFAOYSA-N -1 3 455.868 3.039 40 0 JGABHM COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc(C(=O)OC)c1 ZINC000016194011 521881312 /nfs/dbraw/zinc/88/13/12/521881312.db2.gz BEYBLDSTCXYWSM-UHFFFAOYSA-N -1 3 498.513 3.078 40 0 JGABHM Cc1ccc(Cn2nnc3c2nc([C@@H]2CCCN(S(=O)(=O)c4cccc(Cl)c4)C2)[n-]c3=O)cc1 ZINC000006161869 524778143 /nfs/dbraw/zinc/77/81/43/524778143.db2.gz QGBAYLKYKVUKGF-QGZVFWFLSA-N -1 3 498.996 3.093 40 0 JGABHM O=c1[n-]c(=O)n([C@H]2C[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1F ZINC000005080662 527434534 /nfs/dbraw/zinc/43/45/34/527434534.db2.gz LKGMYKHRZLPJRT-UBFVSLLYSA-N -1 3 488.515 3.333 40 0 JGABHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1F ZINC000005080666 527437087 /nfs/dbraw/zinc/43/70/87/527437087.db2.gz LKGMYKHRZLPJRT-CCDWMCETSA-N -1 3 488.515 3.333 40 0 JGABHM O=C([O-])C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000020463355 527628180 /nfs/dbraw/zinc/62/81/80/527628180.db2.gz XQUJYALYXJUIHB-SFTDATJTSA-N -1 3 482.625 3.486 40 0 biogenic,in-vitro JGABHM COc1ccccc1OCc1nc(SCC(=O)c2c(C)n(C)n(-c3ccccc3)c2=O)n[n-]1 ZINC000000984801 553892843 /nfs/dbraw/zinc/89/28/43/553892843.db2.gz ZSICEKOCVGUMCL-UHFFFAOYSA-N -1 3 465.535 3.165 40 0 JGABHM O=C1Nc2ccc(/C=C/c3ccccc3)cc2C(=O)N2CC[C@H]([N-]S(=O)(=O)c3cccs3)[C@@H]12 ZINC000008296829 554565019 /nfs/dbraw/zinc/56/50/19/554565019.db2.gz JDBUXBVIMFLLBY-XGTLJDLRSA-N -1 3 479.583 3.432 40 0 biogenic,in-vitro JGABHM O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2=C([O-])N1c1ccccc1F ZINC000009111314 554898726 /nfs/dbraw/zinc/89/87/26/554898726.db2.gz FHZFSVQHORGVGB-LWSSLDFYSA-N -1 3 479.471 3.301 40 0 JGABHM O=c1[n-]c([C@@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)nc2c1nnn2Cc1cccc(Cl)c1 ZINC000013150687 555356281 /nfs/dbraw/zinc/35/62/81/555356281.db2.gz GFVBZIYSUSAEAQ-GOSISDBHSA-N -1 3 498.996 3.338 40 0 JGABHM O=c1[n-]c([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1nnn2Cc1cccc(Cl)c1 ZINC000013150683 555356345 /nfs/dbraw/zinc/35/63/45/555356345.db2.gz RAYOCXLKYYQZGS-MRXNPFEDSA-N -1 3 484.969 3.197 40 0 JGABHM O=c1cc(C(F)(F)F)nc(NC2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[n-]1 ZINC000013564893 555500045 /nfs/dbraw/zinc/50/00/45/555500045.db2.gz KDKABHGHBFNFJN-UHFFFAOYSA-N -1 3 470.395 3.073 40 0 JGABHM Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1[N-]S(C)(=O)=O ZINC000013680850 555573494 /nfs/dbraw/zinc/57/34/94/555573494.db2.gz HIMOVLORPBIGJJ-UHFFFAOYSA-N -1 3 465.597 3.184 40 0 JGABHM COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000013749277 555608010 /nfs/dbraw/zinc/60/80/10/555608010.db2.gz JUMCWXATNOIGLB-FUDKSRODSA-N -1 3 474.469 3.453 40 0 JGABHM O=C(c1ccco1)N1CCC[C@H](c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)C1 ZINC000015907245 556064277 /nfs/dbraw/zinc/06/42/77/556064277.db2.gz XZUKQBJDXAMHFE-LBPRGKRZSA-N -1 3 473.320 3.483 40 0 JGABHM CCCS(=O)(=O)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)CC1 ZINC000013083210 556279487 /nfs/dbraw/zinc/27/94/87/556279487.db2.gz BWDYWEBAVMXQDM-UHFFFAOYSA-N -1 3 485.397 3.201 40 0 JGABHM COc1cccc(OC)c1C(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1 ZINC000013083500 556279846 /nfs/dbraw/zinc/27/98/46/556279846.db2.gz IUSCACVSOLBUSN-INIZCTEOSA-N -1 3 492.511 3.151 40 0 JGABHM O=C(CCc1ccccc1)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1 ZINC000013083496 556279896 /nfs/dbraw/zinc/27/98/96/556279896.db2.gz APHGIJCLSMQRRZ-IBGZPJMESA-N -1 3 460.513 3.453 40 0 JGABHM O=C(c1c(F)cccc1F)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1 ZINC000013083681 556280789 /nfs/dbraw/zinc/28/07/89/556280789.db2.gz BJSTXOQSPUUNMB-OAHLLOKOSA-N -1 3 450.449 3.273 40 0 JGABHM C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 ZINC000040389051 569824941 /nfs/dbraw/zinc/82/49/41/569824941.db2.gz KDWFSUSOMUFITL-RISCZKNCSA-N -1 3 465.432 3.112 40 0 JGABHM C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 ZINC000040389052 569824973 /nfs/dbraw/zinc/82/49/73/569824973.db2.gz KDWFSUSOMUFITL-FZMZJTMJSA-N -1 3 465.432 3.112 40 0 JGABHM CC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[n-]c(=O)c32)cc1 ZINC000040399275 569826421 /nfs/dbraw/zinc/82/64/21/569826421.db2.gz KOMQJLSVDSOFHQ-MRXNPFEDSA-N -1 3 451.870 3.434 40 0 JGABHM CCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[n-]c(=O)c32)cc1 ZINC000040399277 569826458 /nfs/dbraw/zinc/82/64/58/569826458.db2.gz UWRCZGZDWUDUDY-MRXNPFEDSA-N -1 3 481.896 3.408 40 0 JGABHM CC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[n-]c(=O)c32)cc1 ZINC000040399364 569826621 /nfs/dbraw/zinc/82/66/21/569826621.db2.gz JFDHTHFUCMTWET-INIZCTEOSA-N -1 3 451.870 3.434 40 0 JGABHM CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[n-]c(=O)c32)cc1 ZINC000040399362 569826630 /nfs/dbraw/zinc/82/66/30/569826630.db2.gz IXDXMJHEAJJQGI-INIZCTEOSA-N -1 3 466.885 3.190 40 0 JGABHM COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(Br)cc2)CC(=O)N3)cc1 ZINC000040399908 569826926 /nfs/dbraw/zinc/82/69/26/569826926.db2.gz WKYOHFQVWBDDJR-OAHLLOKOSA-N -1 3 484.310 3.349 40 0 JGABHM CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)c1[O-] ZINC000109676146 569860681 /nfs/dbraw/zinc/86/06/81/569860681.db2.gz SDBILTDNGOVHLG-QPEQYQDCSA-N -1 3 465.256 3.026 40 0 JGABHM CCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)cc1 ZINC000138709679 569866298 /nfs/dbraw/zinc/86/62/98/569866298.db2.gz RFUJZWYJGIWBNT-CYBMUJFWSA-N -1 3 494.331 3.067 40 0 JGABHM COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2F)cc1N1C(=O)CCC1=O ZINC000222581381 569886263 /nfs/dbraw/zinc/88/62/63/569886263.db2.gz OTGAWLYMSZUSHI-UHFFFAOYSA-N -1 3 457.277 3.051 40 0 JGABHM COc1cc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)ccc1OC(C)C ZINC000223565823 569916351 /nfs/dbraw/zinc/91/63/51/569916351.db2.gz UNRQIQYGNWTTPH-UHFFFAOYSA-N -1 3 476.580 3.373 40 0 JGABHM Cc1ccc(-c2nnc([N-]C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)s2)cc1 ZINC000223641056 569918722 /nfs/dbraw/zinc/91/87/22/569918722.db2.gz LSVKXDWGGVAHJU-UHFFFAOYSA-N -1 3 478.983 3.440 40 0 JGABHM O=C([N-]c1nnc(S(=O)(=O)N2CC(=O)Nc3ccccc32)s1)c1ccc(Cl)cc1Cl ZINC000224575499 569949128 /nfs/dbraw/zinc/94/91/28/569949128.db2.gz DXAISKNHNUHDMT-UHFFFAOYSA-N -1 3 484.346 3.245 40 0 JGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1ccc(I)cc1 ZINC000408611335 569972776 /nfs/dbraw/zinc/97/27/76/569972776.db2.gz VWOHOMSOOOBJIK-JTQLQIEISA-N -1 3 494.738 3.259 40 0 JGABHM COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)ccc1[N-]S(C)(=O)=O ZINC000225441556 569996926 /nfs/dbraw/zinc/99/69/26/569996926.db2.gz DEXQBGVFGAEHBN-PMACEKPBSA-N -1 3 457.581 3.275 40 0 JGABHM CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc([N-]S(C)(=O)=O)c(OC)c1 ZINC000225440709 569996980 /nfs/dbraw/zinc/99/69/80/569996980.db2.gz YQLQDPCKWPQURN-NHCUHLMSSA-N -1 3 471.608 3.460 40 0 JGABHM CC[C@@H]1CCCCN1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 ZINC000225444242 569997085 /nfs/dbraw/zinc/99/70/85/569997085.db2.gz GAZFBQLSIJJYIX-QGZVFWFLSA-N -1 3 451.618 3.032 40 0 JGABHM Cc1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)c1 ZINC000408664489 570003246 /nfs/dbraw/zinc/00/32/46/570003246.db2.gz ZSAOEGHASZHQPX-CQSZACIVSA-N -1 3 478.332 3.285 40 0 JGABHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1cccc(Cl)c1Cl ZINC000408670449 570007097 /nfs/dbraw/zinc/00/70/97/570007097.db2.gz PZTAOQHOOMBVPN-NSHDSACASA-N -1 3 484.723 3.322 40 0 JGABHM CCOCCCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(OCC)cc2)cc1C ZINC000408675372 570010253 /nfs/dbraw/zinc/01/02/53/570010253.db2.gz WYMYENTUVLIYER-UHFFFAOYSA-N -1 3 450.557 3.116 40 0 JGABHM COc1ccc2c(c1)CCC[C@H]2[N-]S(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 ZINC000225654070 570012617 /nfs/dbraw/zinc/01/26/17/570012617.db2.gz YUQKSROIMNMTMO-GOSISDBHSA-N -1 3 458.565 3.463 40 0 JGABHM CCOC(=O)COc1ccc(NC(=O)C(C)(C)[N-]S(=O)(=O)Cc2cc(F)ccc2Cl)cc1 ZINC000225923568 570027905 /nfs/dbraw/zinc/02/79/05/570027905.db2.gz NWMVDZQUBRRGQC-UHFFFAOYSA-N -1 3 486.949 3.258 40 0 JGABHM CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)c(Cl)c1 ZINC000226081096 570036491 /nfs/dbraw/zinc/03/64/91/570036491.db2.gz HZORLUUUPZXKCI-UHFFFAOYSA-N -1 3 490.969 3.105 40 0 JGABHM CCOc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(I)c1[O-] ZINC000254308672 570105592 /nfs/dbraw/zinc/10/55/92/570105592.db2.gz QTGNZHQTABVDSO-UHFFFAOYSA-N -1 3 464.284 3.166 40 0 JGABHM CCOc1cc(CN2CCC[C@H](Cc3cncc(-c4nc(C)c[nH]4)n3)C2)ccc1OCC(=O)[O-] ZINC000257224055 570115274 /nfs/dbraw/zinc/11/52/74/570115274.db2.gz FADKKCULSCKHIQ-GOSISDBHSA-N -1 3 465.554 3.492 40 0 JGABHM C[C@@H]1CC[C@@H]2[C@@H](C1)c1c([O-])c(C(=O)NCc3cnn(C)c3NS(C)(=O)=O)ccc1OC2(C)C ZINC000257292906 570136450 /nfs/dbraw/zinc/13/64/50/570136450.db2.gz QNLBXXXPSYFOTP-KBRIMQKVSA-N -1 3 476.599 3.118 40 0 JGABHM CN(CCOc1ccccc1)C(=O)c1c([O-])ccc2c1O[C@@H]1C[C@H]3C[C@H](C3(C)C)[C@]1(O)[C@H]2O ZINC000257331176 570147844 /nfs/dbraw/zinc/14/78/44/570147844.db2.gz XRSBYIVIJSDQNS-DHDRLQIASA-N -1 3 453.535 3.135 40 0 JGABHM COc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(I)c1[O-] ZINC000409199061 570164450 /nfs/dbraw/zinc/16/44/50/570164450.db2.gz AXBQBBBFALBYDD-AWNIVKPZSA-N -1 3 491.303 3.241 40 0 JGABHM COc1cc([C@H]2Nc3ccccc3-c3c(=O)[n-]c(SC)n[n+]32)cc(I)c1[O-] ZINC000261363472 570168033 /nfs/dbraw/zinc/16/80/33/570168033.db2.gz SNKCIFMAAUPKSY-INIZCTEOSA-O -1 3 495.322 3.150 40 0 JGABHM O=C(CCC1CCCC1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1 ZINC000001334523 194093476 /nfs/dbraw/zinc/09/34/76/194093476.db2.gz ZPQNRQRSGPNHSA-GOSISDBHSA-N -1 3 452.534 3.378 40 0 JGABHM O=C(c1ccc(Br)cc1)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1 ZINC000001335003 194093775 /nfs/dbraw/zinc/09/37/75/194093775.db2.gz WYQPNUXTSYXJNM-KRWDZBQOSA-N -1 3 493.365 3.345 40 0 JGABHM Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(C(=O)c4ccc(F)c(F)c4)CC2)[n-]c3=O)c1 ZINC000001352206 194099590 /nfs/dbraw/zinc/09/95/90/194099590.db2.gz ILQXUQVSMPPKRK-UHFFFAOYSA-N -1 3 478.503 3.478 40 0 JGABHM Cc1ccc(C)c(Cn2nnc3c2nc([C@@H]2CCCN(C(=O)c4ccc(F)cc4)C2)[n-]c3=O)c1 ZINC000001334039 194092651 /nfs/dbraw/zinc/09/26/51/194092651.db2.gz LCBQUXSIFCLJCK-GOSISDBHSA-N -1 3 460.513 3.339 40 0 JGABHM COc1cccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[n-]3)C2)c1 ZINC000001334046 194093008 /nfs/dbraw/zinc/09/30/08/194093008.db2.gz AZBKTJSPMPAXEI-IBGZPJMESA-N -1 3 472.549 3.208 40 0 JGABHM O=C(c1ccccc1)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[n-]2)CC1 ZINC000001355398 194101160 /nfs/dbraw/zinc/10/11/60/194101160.db2.gz JHAROWMEZQDEAP-UHFFFAOYSA-N -1 3 466.904 3.375 40 0 JGABHM O=C1[N-]C2=NN3C(=O)C(C=Cc4ccc(Cl)cc4)=NN[C@@H]3N2NC12c1ccccc1-c1ccccc12 ZINC000001641983 194130393 /nfs/dbraw/zinc/13/03/93/194130393.db2.gz QQWWLDJIZOKBBU-MYILAFDMSA-N -1 3 495.930 3.410 40 0 JGABHM COc1cc(Br)c(C=C2N=C(c3ccc(NC(=O)c4nc[n-]n4)cc3)OC2=O)cc1OC ZINC000016194813 522019835 /nfs/dbraw/zinc/01/98/35/522019835.db2.gz YWOSYEXTKSOPPZ-VIZOYTHASA-N -1 3 498.293 3.181 40 0 JGABHM Cc1ccc(Cn2nnc3c2nc([C@H]2CCCN(S(=O)(=O)c4ccc(Cl)cc4)C2)[n-]c3=O)cc1 ZINC000006161882 524777767 /nfs/dbraw/zinc/77/77/67/524777767.db2.gz NWRFUHIWZNHOMN-KRWDZBQOSA-N -1 3 498.996 3.093 40 0 JGABHM CS(=O)(=O)[N-]c1ccc(Cl)c(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)c1 ZINC000020489561 525219508 /nfs/dbraw/zinc/21/95/08/525219508.db2.gz RODOYBTWVGSDTG-UHFFFAOYSA-N -1 3 458.927 3.289 40 0 JGABHM O=C(CN1C(=O)S/C(=C/c2cc(Cl)ccc2[O-])C1=O)N1CCN(c2ccccc2)CC1 ZINC000008663489 526715723 /nfs/dbraw/zinc/71/57/23/526715723.db2.gz LTWGPYDTJMAGQO-CPNJWEJPSA-N -1 3 457.939 3.431 40 0 JGABHM O=C(Cc1cccs1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000006507151 554548162 /nfs/dbraw/zinc/54/81/62/554548162.db2.gz OAFMYYRGGPIMQF-HNNXBMFYSA-N -1 3 468.970 3.227 40 0 JGABHM Cc1[nH]c(=O)[n-]c(=O)c1NC(=O)CSc1nc(C2CC2)nc2sc3c(c21)CC[C@@H](C)C3 ZINC000013510591 555482540 /nfs/dbraw/zinc/48/25/40/555482540.db2.gz IGTLYJWPJVHBLM-SECBINFHSA-N -1 3 457.581 3.109 40 0 JGABHM COc1ccc(S(=O)(=O)[N-]c2ccc(OC3CCCC3)cc2)cc1C(=O)N1CCOCC1 ZINC000013672545 555564309 /nfs/dbraw/zinc/56/43/09/555564309.db2.gz IVRWBIKALLSKPD-UHFFFAOYSA-N -1 3 460.552 3.290 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(OC)c(OC)c3)cc2)cc1 ZINC000020020384 555597311 /nfs/dbraw/zinc/59/73/11/555597311.db2.gz VEHKNDDEEPYKGJ-UHFFFAOYSA-N -1 3 486.546 3.208 40 0 JGABHM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)c1ccc(F)cc1 ZINC000020060972 555623773 /nfs/dbraw/zinc/62/37/73/555623773.db2.gz BKAUMQRUQNHYMZ-UHFFFAOYSA-N -1 3 495.529 3.170 40 0 JGABHM Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)S(C)(=O)=O ZINC000020061065 555624035 /nfs/dbraw/zinc/62/40/35/555624035.db2.gz IQKLBEDRYMQBQS-UHFFFAOYSA-N -1 3 491.566 3.340 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)cc2)cc1 ZINC000010359387 555696437 /nfs/dbraw/zinc/69/64/37/555696437.db2.gz CCGAHLJLAJTAER-UHFFFAOYSA-N -1 3 489.575 3.428 40 0 JGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 ZINC000022227945 555887071 /nfs/dbraw/zinc/88/70/71/555887071.db2.gz RPBAWORLOIDLKO-UHFFFAOYSA-N -1 3 487.043 3.481 40 0 JGABHM O=c1[n-]c(C2CCN(S(=O)(=O)C=Cc3ccccc3)CC2)nc2c1nnn2Cc1ccccc1 ZINC000015987573 556101718 /nfs/dbraw/zinc/10/17/18/556101718.db2.gz HNMGINVQKPSYHC-DTQAZKPQSA-N -1 3 476.562 3.155 40 0 JGABHM COc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)CC2)cc1OC ZINC000013083157 556279185 /nfs/dbraw/zinc/27/91/85/556279185.db2.gz QPEHPCUMLRMSLB-UHFFFAOYSA-N -1 3 492.511 3.151 40 0 JGABHM COc1cccc(OC)c1C(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1 ZINC000013083498 556279959 /nfs/dbraw/zinc/27/99/59/556279959.db2.gz IUSCACVSOLBUSN-MRXNPFEDSA-N -1 3 492.511 3.151 40 0 JGABHM COc1ccc(C(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccccc4)c(=O)[n-]3)C2)cc1OC ZINC000013083738 556280826 /nfs/dbraw/zinc/28/08/26/556280826.db2.gz WQFPPNISGAHDHH-GOSISDBHSA-N -1 3 474.521 3.012 40 0 JGABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)nc2c1nnn2Cc1ccccc1 ZINC000018210434 556310824 /nfs/dbraw/zinc/31/08/24/556310824.db2.gz MROVGLNOKOFSII-UHFFFAOYSA-N -1 3 484.969 3.197 40 0 JGABHM O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccccc1[O-] ZINC000033701227 569631056 /nfs/dbraw/zinc/63/10/56/569631056.db2.gz KZRPDSVHBZGDDQ-UHFFFAOYSA-N -1 3 459.959 3.189 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc2)cc1Cl ZINC000035058240 569674133 /nfs/dbraw/zinc/67/41/33/569674133.db2.gz VVXBLOXJKLLDSY-UHFFFAOYSA-N -1 3 489.937 3.266 40 0 JGABHM COCc1nn2c(ncc3c2ccn([N-]C(=O)c2ccncc2)c3=O)c1-c1ccc(Cl)cc1 ZINC000040397853 569825805 /nfs/dbraw/zinc/82/58/05/569825805.db2.gz OYVOAYFIFVKBTI-UHFFFAOYSA-N -1 3 460.881 3.290 40 0 JGABHM COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)cc1 ZINC000108238350 569859237 /nfs/dbraw/zinc/85/92/37/569859237.db2.gz CHHWTXOZNLEHAP-UHFFFAOYSA-N -1 3 470.503 3.300 40 0 JGABHM C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 ZINC000139090105 569867065 /nfs/dbraw/zinc/86/70/65/569867065.db2.gz KDWFSUSOMUFITL-BXUZGUMPSA-N -1 3 465.432 3.112 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCOc4ccccc43)cc2)cc1 ZINC000222698203 569888841 /nfs/dbraw/zinc/88/88/41/569888841.db2.gz UXHSAPPLIGFVRE-UHFFFAOYSA-N -1 3 454.504 3.300 40 0 JGABHM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)NCCCNc2ccnc3cc(Cl)ccc32)cc1 ZINC000223021865 569897009 /nfs/dbraw/zinc/89/70/09/569897009.db2.gz ZRSFFHSDQJREEZ-UHFFFAOYSA-N -1 3 468.988 3.040 40 0 JGABHM CCCCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)cc1 ZINC000223053385 569897865 /nfs/dbraw/zinc/89/78/65/569897865.db2.gz RHCVXDVIOGELJK-CRAIPNDOSA-N -1 3 481.553 3.028 40 0 JGABHM CCOc1ccc([C@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1OCC ZINC000223112922 569899742 /nfs/dbraw/zinc/89/97/42/569899742.db2.gz MJJLHRMKFRUIKN-LBPRGKRZSA-N -1 3 456.590 3.360 40 0 JGABHM COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc4c(c3)CCC(C)(C)O4)n2)cc1OC ZINC000223603649 569917575 /nfs/dbraw/zinc/91/75/75/569917575.db2.gz IDGOPMITJHLLLD-UHFFFAOYSA-N -1 3 459.524 3.336 40 0 JGABHM COc1ccc2c(c1)[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)c3ccccc3)s1)CC(C)(C)O2 ZINC000224144539 569934383 /nfs/dbraw/zinc/93/43/83/569934383.db2.gz HZNLQYQENAYZGB-INIZCTEOSA-N -1 3 474.564 3.380 40 0 JGABHM COc1cc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)ccc1OC(C)C ZINC000224303779 569939820 /nfs/dbraw/zinc/93/98/20/569939820.db2.gz CMSMVXZGVBLFCS-UHFFFAOYSA-N -1 3 476.580 3.373 40 0 JGABHM O=S(=O)(Cc1c(F)cccc1Cl)[N-]CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000224388011 569942943 /nfs/dbraw/zinc/94/29/43/569942943.db2.gz APSBLJSBNBRPJM-UHFFFAOYSA-N -1 3 491.006 3.152 40 0 JGABHM CCOc1ccccc1C[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000224425878 569944215 /nfs/dbraw/zinc/94/42/15/569944215.db2.gz OWACMSYJXIVTCY-UHFFFAOYSA-N -1 3 452.945 3.321 40 0 JGABHM COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408596259 569966707 /nfs/dbraw/zinc/96/67/07/569966707.db2.gz TZVYJOWIYXBQOJ-JTQLQIEISA-N -1 3 491.349 3.103 40 0 JGABHM COc1ccc2c(c1)CCC[C@H]2[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 ZINC000225111556 569975515 /nfs/dbraw/zinc/97/55/15/569975515.db2.gz YIPASSJJOYEGKX-GOSISDBHSA-N -1 3 458.565 3.463 40 0 JGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)Nc1cc(OC)c(Cl)cc1OC ZINC000408619676 569977442 /nfs/dbraw/zinc/97/74/42/569977442.db2.gz IJYIATUKCKHSSB-SNVBAGLBSA-N -1 3 463.339 3.325 40 0 JGABHM CCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)cc1 ZINC000408650535 569993770 /nfs/dbraw/zinc/99/37/70/569993770.db2.gz BJTAEMIHJCSYNU-CQSZACIVSA-N -1 3 478.332 3.231 40 0 JGABHM COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)[nH]2)ccc1[N-]S(C)(=O)=O ZINC000225441666 569996910 /nfs/dbraw/zinc/99/69/10/569996910.db2.gz DEXQBGVFGAEHBN-WOJBJXKFSA-N -1 3 457.581 3.275 40 0 JGABHM CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1 ZINC000408656349 569997552 /nfs/dbraw/zinc/99/75/52/569997552.db2.gz NJXFBTHQFLYEDK-QGZVFWFLSA-N -1 3 471.941 3.140 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2cc(C)c(OC)cc2C)cc1S(=O)(=O)N1CCCCC1 ZINC000225462285 569997828 /nfs/dbraw/zinc/99/78/28/569997828.db2.gz BPXDGTYMSINPOQ-UHFFFAOYSA-N -1 3 468.597 3.296 40 0 JGABHM Cc1ccc(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)c1 ZINC000408664485 570003251 /nfs/dbraw/zinc/00/32/51/570003251.db2.gz ZSAOEGHASZHQPX-AWEZNQCLSA-N -1 3 478.332 3.285 40 0 JGABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCCn3ccnc3)c(C)c2)cc1C ZINC000408674770 570009526 /nfs/dbraw/zinc/00/95/26/570009526.db2.gz HMBPLTHLYIYHFC-UHFFFAOYSA-N -1 3 456.568 3.194 40 0 JGABHM CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2C)CC1 ZINC000408678604 570011384 /nfs/dbraw/zinc/01/13/84/570011384.db2.gz TWKASWFBHOYDGR-UHFFFAOYSA-N -1 3 478.542 3.115 40 0 JGABHM COc1ccc2c(c1)CCC[C@@H]2[N-]S(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 ZINC000225654036 570012598 /nfs/dbraw/zinc/01/25/98/570012598.db2.gz YUQKSROIMNMTMO-SFHVURJKSA-N -1 3 458.565 3.463 40 0 JGABHM O=C(Nc1nnc(S(=O)(=O)[N-]CCCN2CCCCC2)s1)c1ccc(Cl)cc1Cl ZINC000225824348 570023496 /nfs/dbraw/zinc/02/34/96/570023496.db2.gz ZHXYEKJUVMHULA-UHFFFAOYSA-N -1 3 478.427 3.252 40 0 JGABHM CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)cc1 ZINC000226051577 570034461 /nfs/dbraw/zinc/03/44/61/570034461.db2.gz FQYHQXVFIBCZQF-UHFFFAOYSA-N -1 3 468.579 3.347 40 0 JGABHM O=C([O-])COc1ccccc1CN1CC[C@H]2NC(=O)COc3ccccc3C/C=C/C[C@H]2C1 ZINC000257238130 570119574 /nfs/dbraw/zinc/11/95/74/570119574.db2.gz HJSGWDRZKTZZRJ-RYOJHXHHSA-N -1 3 450.535 3.038 40 0 JGABHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)cc2)cc1 ZINC000409184522 570160490 /nfs/dbraw/zinc/16/04/90/570160490.db2.gz YTWUNYRXCOUTAH-UHFFFAOYSA-N -1 3 491.566 3.340 40 0 JGABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)N1CCN(Cc2ccccc2)CC1 ZINC000408531147 570188001 /nfs/dbraw/zinc/18/80/01/570188001.db2.gz MJDOQYKLHIFLKA-UHFFFAOYSA-N -1 3 483.565 3.350 40 0 JGABHM CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1 ZINC000408593438 570209790 /nfs/dbraw/zinc/20/97/90/570209790.db2.gz QIHXCBIFBVSKEC-CYBMUJFWSA-N -1 3 488.347 3.384 40 0 JGABHM CCN(CC)C(=O)Cn1nc(-c2ccccc2[O-])nc1SCC(=O)Nc1ccc(F)cc1 ZINC000001222272 194074487 /nfs/dbraw/zinc/07/44/87/194074487.db2.gz QOQYMMDFADMHGC-UHFFFAOYSA-N -1 3 457.531 3.389 40 0 JGABHM O=C(C1CCC1)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)CC1 ZINC000001324984 194086251 /nfs/dbraw/zinc/08/62/51/194086251.db2.gz WAFPHCAXYJJGIV-UHFFFAOYSA-N -1 3 461.353 3.376 40 0 JGABHM O=C(c1cccc(F)c1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)CC1 ZINC000001352178 194099616 /nfs/dbraw/zinc/09/96/16/194099616.db2.gz XDNDSBJORODTIS-UHFFFAOYSA-N -1 3 466.904 3.375 40 0 JGABHM O=C(Cc1ccccc1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)CC1 ZINC000001352171 194099671 /nfs/dbraw/zinc/09/96/71/194099671.db2.gz ZILTUIUBYYNAQH-UHFFFAOYSA-N -1 3 462.941 3.165 40 0 JGABHM COc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)CC2)cc1 ZINC000001352175 194099676 /nfs/dbraw/zinc/09/96/76/194099676.db2.gz FDKJJBXZBGSPRL-UHFFFAOYSA-N -1 3 478.940 3.245 40 0 JGABHM O=C(c1ccc(F)cc1F)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1 ZINC000001334479 194093029 /nfs/dbraw/zinc/09/30/29/194093029.db2.gz GKYXBHUIIXDURP-CQSZACIVSA-N -1 3 468.439 3.000 40 0 JGABHM COc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4c(F)cccc4Cl)c(=O)[n-]3)CC2)cc1 ZINC000001355340 194100855 /nfs/dbraw/zinc/10/08/55/194100855.db2.gz DNTZLBMUCYQBTO-UHFFFAOYSA-N -1 3 496.930 3.384 40 0 JGABHM CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000059416528 195399331 /nfs/dbraw/zinc/39/93/31/195399331.db2.gz SHMSXFRUEVVGKA-RDJZCZTQSA-N -1 3 476.714 3.400 40 0 JGABHM CCS(=O)(=O)[N-]c1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)OC)o2)cc1 ZINC000013496124 521684243 /nfs/dbraw/zinc/68/42/43/521684243.db2.gz FCPNWOFBQONEKH-UHFFFAOYSA-N -1 3 476.536 3.016 40 0 JGABHM COCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cc2ccccc2cc1[O-] ZINC000012467679 522072317 /nfs/dbraw/zinc/07/23/17/522072317.db2.gz QJNXRTWGRGCAAS-UHFFFAOYSA-N -1 3 456.553 3.341 40 0 JGABHM Cc1ccc(Cn2nnc3c2nc([C@H]2CCCN(S(=O)(=O)c4cccc(Cl)c4)C2)[n-]c3=O)cc1 ZINC000006161868 524776085 /nfs/dbraw/zinc/77/60/85/524776085.db2.gz QGBAYLKYKVUKGF-KRWDZBQOSA-N -1 3 498.996 3.093 40 0 JGABHM Cc1ccc(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccc(Cl)cc4)CC2)[n-]c3=O)cc1 ZINC000006161774 524777628 /nfs/dbraw/zinc/77/76/28/524777628.db2.gz DVKDQRAMTSTBBX-UHFFFAOYSA-N -1 3 498.996 3.093 40 0 JGABHM O=c1[n-]c([C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)nc2c1nnn2Cc1ccccc1 ZINC000006161947 527272020 /nfs/dbraw/zinc/27/20/20/527272020.db2.gz FHFCVAOWUBVVKC-MRXNPFEDSA-N -1 3 484.969 3.197 40 0 JGABHM O=C([O-])C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 ZINC000020463277 527628426 /nfs/dbraw/zinc/62/84/26/527628426.db2.gz NATMVGDXRKTYMQ-VXKWHMMOSA-N -1 3 483.584 3.356 40 0 biogenic,in-vitro JGABHM O=C([O-])C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CCN1CCN(c2ccccc2)CC1 ZINC000012481339 527629174 /nfs/dbraw/zinc/62/91/74/527629174.db2.gz ALSSZSGHHRAPBF-GOTSBHOMSA-N -1 3 465.594 3.217 40 0 biogenic,in-vitro JGABHM O=C(Cc1cccs1)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000006507150 554547841 /nfs/dbraw/zinc/54/78/41/554547841.db2.gz OAFMYYRGGPIMQF-OAHLLOKOSA-N -1 3 468.970 3.227 40 0 JGABHM COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ncccc1[O-] ZINC000009064640 554882881 /nfs/dbraw/zinc/88/28/81/554882881.db2.gz FTMKMALOAYCUQO-UHFFFAOYSA-N -1 3 461.135 3.448 40 0 JGABHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)cc1 ZINC000019856995 555518617 /nfs/dbraw/zinc/51/86/17/555518617.db2.gz YCJWYTXQJUVVIQ-UHFFFAOYSA-N -1 3 473.576 3.444 40 0 JGABHM COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1OC ZINC000020020712 555597780 /nfs/dbraw/zinc/59/77/80/555597780.db2.gz RXLUZDNVSQAUEV-UHFFFAOYSA-N -1 3 474.510 3.339 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3C)cc2)cc1 ZINC000010359946 555696470 /nfs/dbraw/zinc/69/64/70/555696470.db2.gz WWIAVESIYIBMMB-UHFFFAOYSA-N -1 3 489.575 3.428 40 0 JGABHM CCOc1ccc([C@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1OC ZINC000011691793 555800693 /nfs/dbraw/zinc/80/06/93/555800693.db2.gz JQZJLTKTIBWBKR-SQGPQFPESA-N -1 3 454.470 3.363 40 0 JGABHM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Cl)c1C ZINC000022822163 555955416 /nfs/dbraw/zinc/95/54/16/555955416.db2.gz RXHSFSNFVMJBJJ-UHFFFAOYSA-N -1 3 479.046 3.125 40 0 JGABHM COc1cccc(OC)c1C(=O)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)CC1 ZINC000013083156 556279113 /nfs/dbraw/zinc/27/91/13/556279113.db2.gz KWLQDNPCLBHRPG-UHFFFAOYSA-N -1 3 492.511 3.151 40 0 JGABHM COC(=O)c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(O)c(OC)c2)cc1 ZINC000100997462 569778784 /nfs/dbraw/zinc/77/87/84/569778784.db2.gz WASNZCDMELQKKI-VJBWXMMDSA-N -1 3 474.469 3.239 40 0 JGABHM CCC[C@H]1[C@@H]2C(=O)N(c3sc(C(=O)OCC)c(C)c3C(=O)OC)C([O-])=C2ON1c1ccccc1 ZINC000101075309 569781527 /nfs/dbraw/zinc/78/15/27/569781527.db2.gz BZRJBFDWPMQDDN-SZMVWBNQSA-N -1 3 486.546 3.498 40 0 JGABHM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000102733832 569818507 /nfs/dbraw/zinc/81/85/07/569818507.db2.gz JUMCWXATNOIGLB-FUPPJEDESA-N -1 3 474.469 3.453 40 0 JGABHM COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(Br)cc2)CC(=O)N3)cc1 ZINC000040399906 569826905 /nfs/dbraw/zinc/82/69/05/569826905.db2.gz WKYOHFQVWBDDJR-HNNXBMFYSA-N -1 3 484.310 3.349 40 0 JGABHM CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000103769467 569838091 /nfs/dbraw/zinc/83/80/91/569838091.db2.gz SHMSXFRUEVVGKA-DOTOQJQBSA-N -1 3 476.714 3.400 40 0 JGABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc2)cc1 ZINC000107866771 569857748 /nfs/dbraw/zinc/85/77/48/569857748.db2.gz BDPNWLVSTJTFAL-UHFFFAOYSA-N -1 3 469.519 3.003 40 0 JGABHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1ccccc1C(F)(F)F ZINC000139077794 569866986 /nfs/dbraw/zinc/86/69/86/569866986.db2.gz GDDLARJGKVHZET-GFCCVEGCSA-N -1 3 483.830 3.034 40 0 JGABHM C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 ZINC000139090254 569867039 /nfs/dbraw/zinc/86/70/39/569867039.db2.gz KDWFSUSOMUFITL-SMDDNHRTSA-N -1 3 465.432 3.112 40 0 JGABHM C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2 ZINC000139091829 569867068 /nfs/dbraw/zinc/86/70/68/569867068.db2.gz AUNLFTBPRJSQKQ-SMDDNHRTSA-N -1 3 465.432 3.112 40 0 JGABHM COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)c2ccccc2O1 ZINC000222673991 569888184 /nfs/dbraw/zinc/88/81/84/569888184.db2.gz KEHFYMACJFZIIV-QHCPKHFHSA-N -1 3 496.541 3.142 40 0 JGABHM COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2C)c2ccccc2O1 ZINC000222797717 569891319 /nfs/dbraw/zinc/89/13/19/569891319.db2.gz BTZQWJJQWHNKSF-QHCPKHFHSA-N -1 3 496.541 3.142 40 0 JGABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)c(C)c2)cc1 ZINC000222808464 569891624 /nfs/dbraw/zinc/89/16/24/569891624.db2.gz CJAFSTQKNFRNNU-UHFFFAOYSA-N -1 3 497.573 3.240 40 0 JGABHM COc1cc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)ccc1OC(C)C ZINC000223326829 569907640 /nfs/dbraw/zinc/90/76/40/569907640.db2.gz HKVUPPCREUUIDU-UHFFFAOYSA-N -1 3 462.553 3.065 40 0 JGABHM CCOc1cccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 ZINC000224588331 569949667 /nfs/dbraw/zinc/94/96/67/569949667.db2.gz KMCRBHVMRIIWEB-UHFFFAOYSA-N -1 3 452.945 3.321 40 0 JGABHM CCOc1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 ZINC000224632035 569951604 /nfs/dbraw/zinc/95/16/04/569951604.db2.gz JQEVVDACLRLMPR-UHFFFAOYSA-N -1 3 452.945 3.321 40 0 JGABHM COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)cc2)cc1C(=O)N1CCC(C)CC1 ZINC000224998740 569968232 /nfs/dbraw/zinc/96/82/32/569968232.db2.gz ZYEYMJKFXWNAIA-UHFFFAOYSA-N -1 3 473.595 3.205 40 0 JGABHM COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)[N-]c1nnc(-c2ccc(Cl)cc2)s1 ZINC000225100048 569975091 /nfs/dbraw/zinc/97/50/91/569975091.db2.gz AILXUXYKFDLOFW-UHFFFAOYSA-N -1 3 494.982 3.140 40 0 JGABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC[C@@H]3CCCO3)c(Cl)c2)cc1 ZINC000408635866 569986170 /nfs/dbraw/zinc/98/61/70/569986170.db2.gz IQVUHDNGPWYCGV-KRWDZBQOSA-N -1 3 468.959 3.214 40 0 JGABHM COc1ccc(OC)c([C@@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1 ZINC000225257664 569986372 /nfs/dbraw/zinc/98/63/72/569986372.db2.gz NJOQVTOSIDGNMA-CYBMUJFWSA-N -1 3 462.553 3.156 40 0 JGABHM CN1CCC(Oc2ccc([N-]S(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)cc2)CC1 ZINC000225373689 569993692 /nfs/dbraw/zinc/99/36/92/569993692.db2.gz SQKIOKKPNVJMTH-UHFFFAOYSA-N -1 3 473.580 3.064 40 0 JGABHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1cccc(C(F)(F)F)c1 ZINC000408654152 569996014 /nfs/dbraw/zinc/99/60/14/569996014.db2.gz JUGXDBOIWDWJFQ-LBPRGKRZSA-N -1 3 483.830 3.034 40 0 JGABHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1ccc(Cl)c(Cl)c1 ZINC000408656755 569997843 /nfs/dbraw/zinc/99/78/43/569997843.db2.gz OFTOUTFLHFECPP-NSHDSACASA-N -1 3 484.723 3.322 40 0 JGABHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1ccc(Cl)cc1Cl ZINC000408658868 569999224 /nfs/dbraw/zinc/99/92/24/569999224.db2.gz RRYXMWNRSLPXRQ-LLVKDONJSA-N -1 3 484.723 3.322 40 0 JGABHM CCc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000408659439 569999671 /nfs/dbraw/zinc/99/96/71/569999671.db2.gz SJJZGXNVAUMUTA-CQSZACIVSA-N -1 3 478.332 3.231 40 0 JGABHM COc1ccc(-c2nnc([N-]C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)s2)cc1 ZINC000225541664 570004077 /nfs/dbraw/zinc/00/40/77/570004077.db2.gz LZLZRUUCPRQMRI-UHFFFAOYSA-N -1 3 494.982 3.140 40 0 JGABHM CCS(=O)(=O)[N-]c1ccc(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1 ZINC000225964025 570029939 /nfs/dbraw/zinc/02/99/39/570029939.db2.gz GWRYARLQAWYZJK-XMMPIXPASA-N -1 3 493.585 3.215 40 0 JGABHM COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)CC1 ZINC000226077097 570036241 /nfs/dbraw/zinc/03/62/41/570036241.db2.gz MEACGQJUVOTAPC-UHFFFAOYSA-N -1 3 496.589 3.102 40 0 JGABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NC4CCCCC4)cc3)c2)n1 ZINC000226086060 570036765 /nfs/dbraw/zinc/03/67/65/570036765.db2.gz QVSBWBSRFDAFHT-UHFFFAOYSA-N -1 3 496.589 3.374 40 0 JGABHM CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(OC(C)C)cc3)c([O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238937253 570048085 /nfs/dbraw/zinc/04/80/85/570048085.db2.gz USEQJURBTPVLOL-LIIQBVBMSA-N -1 3 616.616 3.067 40 0 JGABHM CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc(Cl)ccc3[O-])sc2=N1 ZINC000409038443 570106967 /nfs/dbraw/zinc/10/69/67/570106967.db2.gz OYOXHJOSICMMGV-JKALPCAWSA-N -1 3 454.935 3.157 40 0 JGABHM C[C@@]1(C2CCN(Cc3ccccc3OCC(=O)[O-])CC2)CN(Cc2ccccc2)C(=O)CO1 ZINC000257218819 570113721 /nfs/dbraw/zinc/11/37/21/570113721.db2.gz DENJCBPBUGDBPK-SANMLTNESA-N -1 3 452.551 3.180 40 0 JGABHM CCOc1cc(CN2CCC[C@@H](Cc3cncc(-c4nc(C)c[nH]4)n3)C2)ccc1OCC(=O)[O-] ZINC000257224056 570115281 /nfs/dbraw/zinc/11/52/81/570115281.db2.gz FADKKCULSCKHIQ-SFHVURJKSA-N -1 3 465.554 3.492 40 0 JGABHM CC1(C)[C@@H]2C[C@H]1[C@@]1(O)[C@@H](C2)Oc2ccc(C(=O)NCCc3c[nH]c4ccccc34)c([O-])c2[C@@H]1O ZINC000257249806 570123107 /nfs/dbraw/zinc/12/31/07/570123107.db2.gz JJVORAYCVZANHS-JJCGARMXSA-N -1 3 462.546 3.438 40 0 JGABHM COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(I)c1[O-] ZINC000409201220 570165335 /nfs/dbraw/zinc/16/53/35/570165335.db2.gz OORJSEZNWJQRSS-RIYZIHGNSA-N -1 3 450.232 3.098 40 0 JGABHM Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(C(=O)NC4CCCCC4)CC2)[n-]c3=O)c1 ZINC000001238057 194078185 /nfs/dbraw/zinc/07/81/85/194078185.db2.gz AIHDIOPVROKEOG-UHFFFAOYSA-N -1 3 463.586 3.401 40 0 JGABHM COc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)CC2)cc1 ZINC000001324953 194086266 /nfs/dbraw/zinc/08/62/66/194086266.db2.gz JHCAVQGPJXUHIT-UHFFFAOYSA-N -1 3 478.940 3.245 40 0 JGABHM O=C(Cc1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)CC1 ZINC000001324896 194086289 /nfs/dbraw/zinc/08/62/89/194086289.db2.gz BNRJGFISMPHVSL-UHFFFAOYSA-N -1 3 462.941 3.165 40 0 JGABHM COc1cccc(C(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[n-]3)C2)c1 ZINC000001334048 194092888 /nfs/dbraw/zinc/09/28/88/194092888.db2.gz AZBKTJSPMPAXEI-LJQANCHMSA-N -1 3 472.549 3.208 40 0 JGABHM O=C(CCC1CCCC1)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1 ZINC000001334520 194093023 /nfs/dbraw/zinc/09/30/23/194093023.db2.gz ZPQNRQRSGPNHSA-SFHVURJKSA-N -1 3 452.534 3.378 40 0 JGABHM COc1cccc(C(=O)N2CCC(c3nc4c(nnn4Cc4c(F)cccc4Cl)c(=O)[n-]3)CC2)c1 ZINC000001355325 194100993 /nfs/dbraw/zinc/10/09/93/194100993.db2.gz UGTZTQCIWMLEMN-UHFFFAOYSA-N -1 3 496.930 3.384 40 0 JGABHM Cc1c(Cl)cccc1NC(=N)Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[n-]1 ZINC000009938592 195028532 /nfs/dbraw/zinc/02/85/32/195028532.db2.gz RXOWFXQOXLYWFK-UHFFFAOYSA-N -1 3 467.946 3.458 40 0 JGABHM COc1cc(Br)c(/C=c2\s/c(=C\C(=O)c3ccc(Cl)cc3)[nH]c2=O)cc1[O-] ZINC000102971075 130433499 /nfs/dbraw/zinc/43/34/99/130433499.db2.gz IPRYNOUVSIKPLI-PJUXANGRSA-N -1 3 466.740 3.059 40 0 JGABHM CCOc1ccc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1OC ZINC000006148081 521274182 /nfs/dbraw/zinc/27/41/82/521274182.db2.gz JQZJLTKTIBWBKR-HLIPFELVSA-N -1 3 454.470 3.363 40 0 JGABHM COc1ccc(Cl)cc1NC(=O)CSc1nnc2[n-]c(=O)c(Cc3ccccc3)nn21 ZINC000022720887 524229488 /nfs/dbraw/zinc/22/94/88/524229488.db2.gz NXOHOPKATKCGQE-UHFFFAOYSA-N -1 3 456.915 3.209 40 0 JGABHM Cc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[n-]3)CC2)cc1 ZINC000006161761 525525008 /nfs/dbraw/zinc/52/50/08/525525008.db2.gz ZHDMNHQVVMMJOR-UHFFFAOYSA-N -1 3 492.605 3.469 40 0 JGABHM O=C(Nc1cccc2ccccc21)O[C@@H]1CO[C@@H]2[C@@H]([N-]S(=O)(=O)Cc3ccccc3)CO[C@H]12 ZINC000004235446 527384065 /nfs/dbraw/zinc/38/40/65/527384065.db2.gz DMAVQAFGEPQJGJ-WBADGQHESA-N -1 3 468.531 3.043 40 0 biogenic,in-vitro JGABHM O=C([O-])C[C@@H]1CCN(C(=O)Nc2ccc(F)cc2)C[C@@H]1CCN1CCN(c2ccccn2)CC1 ZINC000020463445 527630286 /nfs/dbraw/zinc/63/02/86/527630286.db2.gz SGASWCJIYQPMCV-PMACEKPBSA-N -1 3 469.561 3.378 40 0 biogenic,in-vitro JGABHM O=C(Cc1cccs1)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)CC1 ZINC000006529956 554549194 /nfs/dbraw/zinc/54/91/94/554549194.db2.gz IEHGOGPJKBQFOJ-UHFFFAOYSA-N -1 3 452.515 3.125 40 0 JGABHM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000009424686 555189384 /nfs/dbraw/zinc/18/93/84/555189384.db2.gz JUMCWXATNOIGLB-GIWBLDEGSA-N -1 3 474.469 3.453 40 0 JGABHM CCn1c(SCC(=O)[N-]C2=NCCS2)nnc1[C@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 ZINC000013568112 555506267 /nfs/dbraw/zinc/50/62/67/555506267.db2.gz PSYQVNOGTZIJSA-JTQLQIEISA-N -1 3 487.438 3.407 40 0 JGABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3cccs3)CC2)nc2c1nnn2Cc1ccccc1Cl ZINC000013997825 555668037 /nfs/dbraw/zinc/66/80/37/555668037.db2.gz CSJRYPQCIWGKIP-UHFFFAOYSA-N -1 3 490.998 3.258 40 0 JGABHM O=C(c1cccs1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)CC1 ZINC000015987588 556101626 /nfs/dbraw/zinc/10/16/26/556101626.db2.gz TYQLTPWACKWXGT-UHFFFAOYSA-N -1 3 454.943 3.298 40 0 JGABHM COC(=O)C(Cc1nc2ccccc2[nH]c1=O)=C([O-])C(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000016958166 556189214 /nfs/dbraw/zinc/18/92/14/556189214.db2.gz YDNCGIHJMIZJEE-NSHDSACASA-N -1 3 481.814 3.135 40 0 JGABHM CCCS(=O)(=O)N1CCC(c2nc3c(nnn3Cc3ccc(C(C)(C)C)cc3)c(=O)[n-]2)CC1 ZINC000013083139 556279034 /nfs/dbraw/zinc/27/90/34/556279034.db2.gz WTHMXUFUNAHJQF-UHFFFAOYSA-N -1 3 472.615 3.192 40 0 JGABHM COc1ccccc1CC(=O)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)CC1 ZINC000013083151 556279133 /nfs/dbraw/zinc/27/91/33/556279133.db2.gz YCNNEIMTUMODHN-UHFFFAOYSA-N -1 3 476.512 3.072 40 0 JGABHM COc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4)c(=O)[n-]3)CC2)c(OC)c1 ZINC000013083253 556279563 /nfs/dbraw/zinc/27/95/63/556279563.db2.gz OEKXVDHBTFCKPW-UHFFFAOYSA-N -1 3 474.521 3.012 40 0 JGABHM COc1cccc(OC)c1C(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)CC1 ZINC000013083277 556279576 /nfs/dbraw/zinc/27/95/76/556279576.db2.gz ODXNCVZRPBIZCP-UHFFFAOYSA-N -1 3 474.521 3.012 40 0 JGABHM COc1ccc(C(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)C2)cc1OC ZINC000013083502 556279923 /nfs/dbraw/zinc/27/99/23/556279923.db2.gz VRECHNXXNFPABO-QGZVFWFLSA-N -1 3 492.511 3.151 40 0 JGABHM COc1ccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)C2)cc1OC ZINC000013083504 556279930 /nfs/dbraw/zinc/27/99/30/556279930.db2.gz VRECHNXXNFPABO-KRWDZBQOSA-N -1 3 492.511 3.151 40 0 JGABHM O=C([O-])[C@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1cccc(Br)c1 ZINC000071980629 569699382 /nfs/dbraw/zinc/69/93/82/569699382.db2.gz UJXCBZCCAOFJDZ-LJQANCHMSA-N -1 3 459.340 3.367 40 0 JGABHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc2)c1 ZINC000108155532 569858858 /nfs/dbraw/zinc/85/88/58/569858858.db2.gz QLGAMINHWLMOEB-UHFFFAOYSA-N -1 3 453.520 3.221 40 0 JGABHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)cc2)c1 ZINC000222695314 569888793 /nfs/dbraw/zinc/88/87/93/569888793.db2.gz LBCJOHLRGJGEHJ-UHFFFAOYSA-N -1 3 467.547 3.150 40 0 JGABHM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3ccc(OC4CCN(C)CC4)cc3)s2)c1 ZINC000222800181 569891394 /nfs/dbraw/zinc/89/13/94/569891394.db2.gz YQVAOLOLVPHTLT-UHFFFAOYSA-N -1 3 487.607 3.373 40 0 JGABHM CCOc1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 ZINC000222811915 569891747 /nfs/dbraw/zinc/89/17/47/569891747.db2.gz WJCFNWKZTIHWAR-UHFFFAOYSA-N -1 3 452.945 3.321 40 0 JGABHM CC[C@@H]1CCCCN1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000223095747 569899334 /nfs/dbraw/zinc/89/93/34/569899334.db2.gz NKHAMGLBYKNWOD-MRXNPFEDSA-N -1 3 472.036 3.377 40 0 JGABHM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3ccc(OC4CCN(C)CC4)cc3)s2)cc1 ZINC000223319598 569907382 /nfs/dbraw/zinc/90/73/82/569907382.db2.gz VUOORWOXADJVTF-UHFFFAOYSA-N -1 3 487.607 3.373 40 0 JGABHM COc1ccc(OC)c([C@@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c1 ZINC000223503022 569913814 /nfs/dbraw/zinc/91/38/14/569913814.db2.gz QHRCAVYVZJJNAG-CYBMUJFWSA-N -1 3 462.553 3.156 40 0 JGABHM COc1ccc(-c2noc(C[N-]S(=O)(=O)Cc3ccc(Br)cc3)n2)cc1OC ZINC000223634918 569918574 /nfs/dbraw/zinc/91/85/74/569918574.db2.gz DGRKCILSNOVQHZ-UHFFFAOYSA-N -1 3 468.329 3.136 40 0 JGABHM CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2Cl)CC1 ZINC000408594849 569965750 /nfs/dbraw/zinc/96/57/50/569965750.db2.gz QYFSXFGUBFXYSF-UHFFFAOYSA-N -1 3 495.985 3.129 40 0 JGABHM O=C(COc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)NCCCn1ccnc1 ZINC000408597725 569967599 /nfs/dbraw/zinc/96/75/99/569967599.db2.gz XODIXZRCPHGHCJ-UHFFFAOYSA-N -1 3 482.484 3.288 40 0 JGABHM O=C(NCCCn1ccnc1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408600587 569968688 /nfs/dbraw/zinc/96/86/88/569968688.db2.gz BBWZKDXQGOLZQM-LJQANCHMSA-N -1 3 481.405 3.286 40 0 JGABHM C[C@@H](Oc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2F)cc1)C(=O)N1CCOCC1 ZINC000408607815 569971609 /nfs/dbraw/zinc/97/16/09/569971609.db2.gz QMEQXOCEQNTHLI-CYBMUJFWSA-N -1 3 487.347 3.015 40 0 JGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000408621572 569978419 /nfs/dbraw/zinc/97/84/19/569978419.db2.gz LOGIXKIROWCYDS-CQSZACIVSA-N -1 3 472.394 3.018 40 0 JGABHM COc1ccc(S(=O)(=O)[N-]c2ccc(Cc3ccncc3)cc2)cc1N1C(=O)CCC1=O ZINC000225174595 569980210 /nfs/dbraw/zinc/98/02/10/569980210.db2.gz UXEHIXNOQBPMQI-UHFFFAOYSA-N -1 3 451.504 3.135 40 0 JGABHM CCOCCCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(OCC)cc2)cc1Cl ZINC000408636063 569986333 /nfs/dbraw/zinc/98/63/33/569986333.db2.gz KVGDVUDOGOJVRJ-UHFFFAOYSA-N -1 3 470.975 3.461 40 0 JGABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(CC)CC3)c(Cl)c2)cc1 ZINC000408636303 569986575 /nfs/dbraw/zinc/98/65/75/569986575.db2.gz NTQANOXUYPKUKU-UHFFFAOYSA-N -1 3 482.002 3.082 40 0 JGABHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1cccc(C(F)(F)F)c1 ZINC000408654150 569995988 /nfs/dbraw/zinc/99/59/88/569995988.db2.gz JUGXDBOIWDWJFQ-GFCCVEGCSA-N -1 3 483.830 3.034 40 0 JGABHM CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc([N-]S(C)(=O)=O)c(OC)c1 ZINC000225440831 569996905 /nfs/dbraw/zinc/99/69/05/569996905.db2.gz YQLQDPCKWPQURN-SFTDATJTSA-N -1 3 471.608 3.460 40 0 JGABHM CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)s1 ZINC000225444472 569997100 /nfs/dbraw/zinc/99/71/00/569997100.db2.gz GRUNDRYVXMNELM-UHFFFAOYSA-N -1 3 456.615 3.332 40 0 JGABHM Cc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1OCC(=O)NCc1ccc2c(c1)OCO2 ZINC000408676451 570010652 /nfs/dbraw/zinc/01/06/52/570010652.db2.gz ODXNRYUGHBMNBU-UHFFFAOYSA-N -1 3 454.504 3.220 40 0 JGABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)NC(C)C)cc3)c2)n1 ZINC000226052059 570034456 /nfs/dbraw/zinc/03/44/56/570034456.db2.gz XVTDXLUEWWNZAB-UHFFFAOYSA-N -1 3 454.552 3.003 40 0 JGABHM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c([O-])c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408825009 570052317 /nfs/dbraw/zinc/05/23/17/570052317.db2.gz ISLMXUGAHQGWJS-PRWBYUBPSA-N -1 3 498.988 3.474 40 0 JGABHM COc1cc([C@@H]2Nc3ccccc3-c3c(=O)[n-]c(SC)n[n+]32)cc(I)c1[O-] ZINC000261363473 570168003 /nfs/dbraw/zinc/16/80/03/570168003.db2.gz SNKCIFMAAUPKSY-MRXNPFEDSA-O -1 3 495.322 3.150 40 0 JGABHM CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc([O-])c(I)c2)C1=O ZINC000409250314 570185670 /nfs/dbraw/zinc/18/56/70/570185670.db2.gz NBLOYZIPBWZLTE-MHWRWJLKSA-N -1 3 491.285 3.091 40 0 JGABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1)NCc1cccnc1 ZINC000408561171 570200785 /nfs/dbraw/zinc/20/07/85/570200785.db2.gz RBKUIENAQRJBRD-UHFFFAOYSA-N -1 3 476.352 3.340 40 0 JGABHM CCOCCCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000408561845 570201375 /nfs/dbraw/zinc/20/13/75/570201375.db2.gz VXXPCYUWCPHYMS-UHFFFAOYSA-N -1 3 471.373 3.172 40 0 JGABHM COc1cccc(C(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)CC2)c1 ZINC000001324505 194085431 /nfs/dbraw/zinc/08/54/31/194085431.db2.gz VALWMUAIKYMHDA-UHFFFAOYSA-N -1 3 478.940 3.245 40 0 JGABHM O=C(c1cccc(F)c1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)CC1 ZINC000001324903 194086154 /nfs/dbraw/zinc/08/61/54/194086154.db2.gz WKYKSTQKWRCLCL-UHFFFAOYSA-N -1 3 466.904 3.375 40 0 JGABHM COc1ccccc1C(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000001325252 194086476 /nfs/dbraw/zinc/08/64/76/194086476.db2.gz ONRIONVYEHXFDN-MRXNPFEDSA-N -1 3 478.940 3.245 40 0 JGABHM Cc1ccc(C)c(Cn2nnc3c2nc([C@@H]2CCCN(C(=O)c4cccc(F)c4)C2)[n-]c3=O)c1 ZINC000001333981 194092742 /nfs/dbraw/zinc/09/27/42/194092742.db2.gz FPIQYGUBPPJKAF-GOSISDBHSA-N -1 3 460.513 3.339 40 0 JGABHM O=C(C1CCC1)N1CCC[C@H](c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)C1 ZINC000001334831 194093252 /nfs/dbraw/zinc/09/32/52/194093252.db2.gz JPMKHFDKILEGOR-ZDUSSCGKSA-N -1 3 461.353 3.376 40 0 JGABHM CC(=O)N1CCCN(CC[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)[O-])CC1 ZINC000012481075 519527555 /nfs/dbraw/zinc/52/75/55/519527555.db2.gz FEVPKYAVCCIVDK-PMACEKPBSA-N -1 3 483.531 3.203 40 0 biogenic,in-vitro JGABHM CCCOc1ccc(C([O-])=C2[C@H](c3ccc(C(=O)OC)cc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000016732027 520341135 /nfs/dbraw/zinc/34/11/35/520341135.db2.gz BUIIKNLRUVDFSL-FGSXEWAUSA-N -1 3 480.439 3.366 40 0 JGABHM CCN(CC)C(=O)Cn1nc(-c2ccccc2[O-])nc1SCC(=O)Nc1ccc(OC)cc1 ZINC000012467967 520501882 /nfs/dbraw/zinc/50/18/82/520501882.db2.gz PUHIURZHTWPZRV-UHFFFAOYSA-N -1 3 469.567 3.259 40 0 JGABHM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)c(Cl)c1 ZINC000044885245 521520898 /nfs/dbraw/zinc/52/08/98/521520898.db2.gz WFEALXUATGKLPI-UHFFFAOYSA-N -1 3 454.932 3.464 40 0 JGABHM Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[n-]3)C2)cc1 ZINC000006161854 525531788 /nfs/dbraw/zinc/53/17/88/525531788.db2.gz QHCCGHRXTMUZLO-LJQANCHMSA-N -1 3 492.605 3.469 40 0 JGABHM Cc1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@H]4C3=C2[O-])cc1 ZINC000008744481 554647752 /nfs/dbraw/zinc/64/77/52/554647752.db2.gz SMELYNXPSTVKQP-LIONHTAISA-N -1 3 475.508 3.470 40 0 JGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](Cc1ccccc1)C(=O)NCCCOC(C)C ZINC000020009862 555585876 /nfs/dbraw/zinc/58/58/76/555585876.db2.gz NANMYNCFQXRMQM-LJQANCHMSA-N -1 3 469.003 3.170 40 0 JGABHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)c(Cl)c1 ZINC000020038094 555612154 /nfs/dbraw/zinc/61/21/54/555612154.db2.gz VYFJGPAOMYXMLV-UHFFFAOYSA-N -1 3 458.927 3.289 40 0 JGABHM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000022227916 555886701 /nfs/dbraw/zinc/88/67/01/555886701.db2.gz PMHXBHPWERPNPY-UHFFFAOYSA-N -1 3 487.043 3.434 40 0 JGABHM COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(I)c1[O-] ZINC000015260390 555890960 /nfs/dbraw/zinc/89/09/60/555890960.db2.gz PGVGRUQRVJMUDH-JYRVWZFOSA-N -1 3 458.321 3.396 40 0 JGABHM O=c1[n-]c(C2CCN(S(=O)(=O)C=Cc3ccccc3)CC2)nc2c1nnn2Cc1ccc(F)cc1 ZINC000015987583 556101634 /nfs/dbraw/zinc/10/16/34/556101634.db2.gz OHMIEWRISHAFBW-NTCAYCPXSA-N -1 3 494.552 3.294 40 0 JGABHM CCN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000071980187 569699468 /nfs/dbraw/zinc/69/94/68/569699468.db2.gz SVLSXVRTSASUBP-AWEZNQCLSA-N -1 3 454.367 3.462 40 0 JGABHM CCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(C)cc4)[n-]c(=O)c32)cc1 ZINC000040400413 569827490 /nfs/dbraw/zinc/82/74/90/569827490.db2.gz OSENILTYTLCDMP-KRWDZBQOSA-N -1 3 461.478 3.063 40 0 JGABHM C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2 ZINC000139091704 569867050 /nfs/dbraw/zinc/86/70/50/569867050.db2.gz AUNLFTBPRJSQKQ-BXUZGUMPSA-N -1 3 465.432 3.112 40 0 JGABHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)cc2)c1 ZINC000222688444 569888649 /nfs/dbraw/zinc/88/86/49/569888649.db2.gz UJVNSZWBCHWSOX-UHFFFAOYSA-N -1 3 467.547 3.150 40 0 JGABHM NC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1 ZINC000222702133 569888963 /nfs/dbraw/zinc/88/89/63/569888963.db2.gz KAVVWCSJNZCPIJ-UHFFFAOYSA-N -1 3 473.938 3.186 40 0 JGABHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1C(C)C ZINC000222713662 569889341 /nfs/dbraw/zinc/88/93/41/569889341.db2.gz RWGPDJDVFBJBLI-UHFFFAOYSA-N -1 3 495.667 3.172 40 0 JGABHM Cc1nc(SCCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2C)n[nH]1 ZINC000222810692 569891678 /nfs/dbraw/zinc/89/16/78/569891678.db2.gz OAVZOKQWUAGHRR-UHFFFAOYSA-N -1 3 489.623 3.126 40 0 JGABHM CCOc1cc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)ccc1OC ZINC000223209991 569903534 /nfs/dbraw/zinc/90/35/34/569903534.db2.gz XTRLFUJSAXYATR-UHFFFAOYSA-N -1 3 482.971 3.330 40 0 JGABHM CCOc1cccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 ZINC000223282910 569906079 /nfs/dbraw/zinc/90/60/79/569906079.db2.gz COXRDWIMOYIEBL-UHFFFAOYSA-N -1 3 452.945 3.321 40 0 JGABHM COc1ccccc1[C@H](C)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000223831439 569924641 /nfs/dbraw/zinc/92/46/41/569924641.db2.gz ALFPLFNOTQSTOX-NSHDSACASA-N -1 3 452.945 3.492 40 0 JGABHM CSc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCC3)cc2)cc1C(=O)N1CCOCC1 ZINC000224921726 569963511 /nfs/dbraw/zinc/96/35/11/569963511.db2.gz KULRUPURCWAKKD-UHFFFAOYSA-N -1 3 461.609 3.282 40 0 JGABHM CC(C)CSc1nnc([N-]C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)s1 ZINC000225357405 569992646 /nfs/dbraw/zinc/99/26/46/569992646.db2.gz OETHNQQPFXFVHA-UHFFFAOYSA-N -1 3 490.076 3.128 40 0 JGABHM Cc1cc(C)cc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)c1 ZINC000408653550 569995516 /nfs/dbraw/zinc/99/55/16/569995516.db2.gz ILQNLNWTTZRTHU-CQSZACIVSA-N -1 3 478.332 3.285 40 0 JGABHM CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1 ZINC000408656347 569997544 /nfs/dbraw/zinc/99/75/44/569997544.db2.gz NJXFBTHQFLYEDK-KRWDZBQOSA-N -1 3 471.941 3.140 40 0 JGABHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccc(Cl)cc1 ZINC000408659918 569999924 /nfs/dbraw/zinc/99/99/24/569999924.db2.gz TVNRGHIXQHIBFH-NSHDSACASA-N -1 3 484.723 3.322 40 0 JGABHM CC[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(OC)c(OC)c1 ZINC000225580843 570007209 /nfs/dbraw/zinc/00/72/09/570007209.db2.gz LEUMAJWBCHBBLW-HNNXBMFYSA-N -1 3 462.553 3.237 40 0 JGABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3cccnc3)c(C)c2)cc1 ZINC000408674604 570009274 /nfs/dbraw/zinc/00/92/74/570009274.db2.gz CECKEVGCXQHYKU-UHFFFAOYSA-N -1 3 455.536 3.285 40 0 JGABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)c(C)c2)cc1 ZINC000408675312 570010099 /nfs/dbraw/zinc/01/00/99/570010099.db2.gz VJUFXGXQANQNEV-UHFFFAOYSA-N -1 3 483.546 3.311 40 0 JGABHM COc1ccc(-c2nnc([N-]C(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3OC)s2)cc1 ZINC000225748332 570019675 /nfs/dbraw/zinc/01/96/75/570019675.db2.gz OJDSNURECYOLKB-UHFFFAOYSA-N -1 3 474.564 3.259 40 0 JGABHM CN1CCC(Oc2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)cc2)CC1 ZINC000225765092 570020650 /nfs/dbraw/zinc/02/06/50/570020650.db2.gz KAILDDUYDUPSKX-UHFFFAOYSA-N -1 3 455.580 3.260 40 0 JGABHM CS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3sc(C(=O)N4CCCC4)cc3c2)cc1 ZINC000408713110 570025324 /nfs/dbraw/zinc/02/53/24/570025324.db2.gz KMHWWTKZYGDTRS-UHFFFAOYSA-N -1 3 479.605 3.310 40 0 JGABHM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCCC4)cc3c2)cc1 ZINC000408713110 570025326 /nfs/dbraw/zinc/02/53/26/570025326.db2.gz KMHWWTKZYGDTRS-UHFFFAOYSA-N -1 3 479.605 3.310 40 0 JGABHM CCS(=O)(=O)[N-]c1ccc(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1 ZINC000225964014 570029894 /nfs/dbraw/zinc/02/98/94/570029894.db2.gz GWRYARLQAWYZJK-DEOSSOPVSA-N -1 3 493.585 3.215 40 0 JGABHM CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)C2)cc1 ZINC000226048874 570034263 /nfs/dbraw/zinc/03/42/63/570034263.db2.gz PFXGVGCNQLCJQY-LJQANCHMSA-N -1 3 496.589 3.183 40 0 JGABHM Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)C2)cc1 ZINC000226088418 570036970 /nfs/dbraw/zinc/03/69/70/570036970.db2.gz KBLOLPBPOWVBPK-LJQANCHMSA-N -1 3 466.563 3.093 40 0 JGABHM CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(Br)cc3)c([O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238923673 570047886 /nfs/dbraw/zinc/04/78/86/570047886.db2.gz PHGHKHVDCGNPQE-BIJRFUASSA-N -1 3 637.432 3.042 40 0 JGABHM CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(OC(C)C)cc3)c([O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238937254 570048132 /nfs/dbraw/zinc/04/81/32/570048132.db2.gz USEQJURBTPVLOL-OFEGBEERSA-N -1 3 616.616 3.067 40 0 JGABHM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3[O-])c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408825819 570052471 /nfs/dbraw/zinc/05/24/71/570052471.db2.gz JNEDVNBUIAUVBW-SRKIZSPNSA-N -1 3 468.962 3.466 40 0 JGABHM CCOc1cc(CN2CCC[C@H](Cc3cncc(-c4ncc[nH]4)n3)C2)ccc1OCC(=O)[O-] ZINC000257243041 570121063 /nfs/dbraw/zinc/12/10/63/570121063.db2.gz IFGSMZNVZNCGSH-QGZVFWFLSA-N -1 3 451.527 3.184 40 0 JGABHM CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(I)c([O-])c(OC)c2)C1=O ZINC000409199363 570164578 /nfs/dbraw/zinc/16/45/78/570164578.db2.gz CLXVTRGZQGURDH-PBJWJZLWSA-N -1 3 491.303 3.383 40 0 JGABHM O=C(C[N-]S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCN(c2cccc(Cl)c2)CC1 ZINC000409172180 570155255 /nfs/dbraw/zinc/15/52/55/570155255.db2.gz CQIPPZKTIOUXME-UHFFFAOYSA-N -1 3 462.786 3.274 40 0 JGABHM CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Br)c1[O-] ZINC000409203617 570166431 /nfs/dbraw/zinc/16/64/31/570166431.db2.gz ZIMGZKWVHLFORR-OVCLIPMQSA-N -1 3 478.274 3.224 40 0 JGABHM CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c([O-])c(OC)c2)C1=O ZINC000409212578 570170542 /nfs/dbraw/zinc/17/05/42/570170542.db2.gz RBOLNLVLIQLDHE-MDWZMJQESA-N -1 3 491.303 3.385 40 0 JGABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)N1CCN(c2ccccc2)CC1 ZINC000408529473 570187286 /nfs/dbraw/zinc/18/72/86/570187286.db2.gz HXPXAFMXDXTLEL-UHFFFAOYSA-N -1 3 469.538 3.354 40 0 JGABHM CCOc1ccc(N2C(=O)[C@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])cc1 ZINC000409293115 570194503 /nfs/dbraw/zinc/19/45/03/570194503.db2.gz HBVRNFOUIVKJJX-SZPZYZBQSA-N -1 3 459.454 3.410 40 0 JGABHM CCOc1ccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])cc1 ZINC000409293115 570194504 /nfs/dbraw/zinc/19/45/04/570194504.db2.gz HBVRNFOUIVKJJX-SZPZYZBQSA-N -1 3 459.454 3.410 40 0 JGABHM CCOC(=O)c1cccc(N2C(=O)[C@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])c1 ZINC000409304217 570197481 /nfs/dbraw/zinc/19/74/81/570197481.db2.gz JIGVCTSDUJTMCX-SZPZYZBQSA-N -1 3 487.464 3.188 40 0 JGABHM CCOC(=O)c1cccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])c1 ZINC000409304217 570197482 /nfs/dbraw/zinc/19/74/82/570197482.db2.gz JIGVCTSDUJTMCX-SZPZYZBQSA-N -1 3 487.464 3.188 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCCOC(C)C)cc2)cc1Cl ZINC000408558487 570199036 /nfs/dbraw/zinc/19/90/36/570199036.db2.gz JIGMLJWAWUKFHO-UHFFFAOYSA-N -1 3 470.975 3.460 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccco3)cc2)cc1Cl ZINC000408561106 570200833 /nfs/dbraw/zinc/20/08/33/570200833.db2.gz QRAARMHQPJSEJE-UHFFFAOYSA-N -1 3 450.900 3.438 40 0 JGABHM CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1 ZINC000408593441 570209748 /nfs/dbraw/zinc/20/97/48/570209748.db2.gz QIHXCBIFBVSKEC-ZDUSSCGKSA-N -1 3 488.347 3.384 40 0 JGABHM COc1cccc(C(=O)N2CCC(c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[n-]3)CC2)c1 ZINC000001324571 194085893 /nfs/dbraw/zinc/08/58/93/194085893.db2.gz JKFFMJMJVBUTSD-UHFFFAOYSA-N -1 3 472.549 3.208 40 0 JGABHM COc1cccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)C2)c1 ZINC000001334822 194093421 /nfs/dbraw/zinc/09/34/21/194093421.db2.gz SZGUVCSTWCLCKX-KRWDZBQOSA-N -1 3 478.940 3.245 40 0 JGABHM COc1ccccc1C(=O)N1CCC[C@H](c2nc3c(nnn3Cc3cc(C)ccc3C)c(=O)[n-]2)C1 ZINC000001333983 194092647 /nfs/dbraw/zinc/09/26/47/194092647.db2.gz JOKIPNBDWJBSSD-SFHVURJKSA-N -1 3 472.549 3.208 40 0 JGABHM O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1)c1[n-]cnc1C(=O)N1CCOCC1 ZINC000001517365 194127340 /nfs/dbraw/zinc/12/73/40/194127340.db2.gz STMMWPBFUVJEPJ-UHFFFAOYSA-N -1 3 483.322 3.128 40 0 JGABHM O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1)c1nc[n-]c1C(=O)N1CCOCC1 ZINC000001517365 194127343 /nfs/dbraw/zinc/12/73/43/194127343.db2.gz STMMWPBFUVJEPJ-UHFFFAOYSA-N -1 3 483.322 3.128 40 0 JGABHM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3[O-])c(=O)n2[C@H]1c1ccccc1 ZINC000016682403 520481944 /nfs/dbraw/zinc/48/19/44/520481944.db2.gz ROYMRAVJTHZLMO-YWFITGJYSA-N -1 3 499.386 3.266 40 0 JGABHM COc1cc(C=C(NC(=O)c2ccccc2)c2nc3c([n-]c(=S)[nH]c3=O)[nH]2)cc(OC)c1OC ZINC000008652849 521922128 /nfs/dbraw/zinc/92/21/28/521922128.db2.gz MLZCQCBZBHPDFW-NTEUORMPSA-N -1 3 479.518 3.301 40 0 JGABHM COc1ccccc1N1CCN(CC[C@H]2CN(C(=O)c3ccccc3)CC[C@H]2CC(=O)[O-])CC1 ZINC000012481530 524553718 /nfs/dbraw/zinc/55/37/18/524553718.db2.gz NOZSTWZCBJMMCA-GOTSBHOMSA-N -1 3 465.594 3.461 40 0 biogenic,in-vitro JGABHM COc1ccccc1N1CCN(CC[C@H]2CN(C(=O)COc3ccccc3)CC[C@H]2CC(=O)[O-])CC1 ZINC000012481471 524553929 /nfs/dbraw/zinc/55/39/29/524553929.db2.gz PIOUPLBKRPATKP-GOTSBHOMSA-N -1 3 495.620 3.226 40 0 biogenic,in-vitro JGABHM O=c1[n-]c([C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)nc2c1nnn2Cc1ccccc1 ZINC000006161946 527271787 /nfs/dbraw/zinc/27/17/87/527271787.db2.gz FHFCVAOWUBVVKC-INIZCTEOSA-N -1 3 484.969 3.197 40 0 JGABHM COc1ccccc1NC(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[n-]2)C1 ZINC000006529312 554548956 /nfs/dbraw/zinc/54/89/56/554548956.db2.gz FWTTUPWKDQNKBR-GOSISDBHSA-N -1 3 473.537 3.291 40 0 JGABHM COc1cc(OC)cc(C(=O)N2CCN(c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)CC2)c1 ZINC000008833694 554731249 /nfs/dbraw/zinc/73/12/49/554731249.db2.gz FHTNYTIAUWNARK-UHFFFAOYSA-N -1 3 481.574 3.467 40 0 JGABHM CCOC([O-])=NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccc(C)cc1C ZINC000009500829 555285335 /nfs/dbraw/zinc/28/53/35/555285335.db2.gz NPLJJMQCQQAVEE-UHFFFAOYSA-N -1 3 451.508 3.015 40 0 JGABHM CCOC(=O)[N-]C(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccc(C)cc1C ZINC000009500829 555285337 /nfs/dbraw/zinc/28/53/37/555285337.db2.gz NPLJJMQCQQAVEE-UHFFFAOYSA-N -1 3 451.508 3.015 40 0 JGABHM CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc([N-]S(=O)(=O)CC)cc3)o2)c1 ZINC000013496126 555411217 /nfs/dbraw/zinc/41/12/17/555411217.db2.gz ZKYQZSUUHKMNLP-UHFFFAOYSA-N -1 3 490.563 3.406 40 0 JGABHM O=C(CN1CCC(Nc2nc3c(c(=O)[n-]2)CCCC3)CC1)NC(c1ccccc1)c1ccccc1 ZINC000013564766 555499795 /nfs/dbraw/zinc/49/97/95/555499795.db2.gz QQABVJCOAOWMHA-UHFFFAOYSA-N -1 3 471.605 3.431 40 0 JGABHM CCn1c(SCC(=O)[N-]C2=NCCS2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 ZINC000013568111 555506248 /nfs/dbraw/zinc/50/62/48/555506248.db2.gz PSYQVNOGTZIJSA-SNVBAGLBSA-N -1 3 487.438 3.407 40 0 JGABHM Cc1ccc(NC(=N)Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[n-]2)cc1Cl ZINC000013634091 555543895 /nfs/dbraw/zinc/54/38/95/555543895.db2.gz VSRUOBZPYBBDSY-UHFFFAOYSA-N -1 3 467.946 3.458 40 0 JGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000022227934 555887066 /nfs/dbraw/zinc/88/70/66/555887066.db2.gz BGKKOPKEMRBYEQ-UHFFFAOYSA-N -1 3 473.016 3.044 40 0 JGABHM Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccccc4F)CC2)[n-]c3=O)c1 ZINC000013083113 556278720 /nfs/dbraw/zinc/27/87/20/556278720.db2.gz NEMVWHBNQFYYRR-UHFFFAOYSA-N -1 3 496.568 3.299 40 0 JGABHM COc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)CC2)c(OC)c1 ZINC000013083149 556279084 /nfs/dbraw/zinc/27/90/84/556279084.db2.gz RAAXDATYRFPRRI-UHFFFAOYSA-N -1 3 492.511 3.151 40 0 JGABHM COc1ccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccccc4)c(=O)[n-]3)C2)c(OC)c1 ZINC000013083708 556280597 /nfs/dbraw/zinc/28/05/97/556280597.db2.gz YEELSZOPBMAIAT-KRWDZBQOSA-N -1 3 474.521 3.012 40 0 JGABHM CCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(C)cc4)[n-]c(=O)c32)cc1 ZINC000040400411 569827631 /nfs/dbraw/zinc/82/76/31/569827631.db2.gz OSENILTYTLCDMP-QGZVFWFLSA-N -1 3 461.478 3.063 40 0 JGABHM COc1cc(Br)c(/C=c2/s/c(=C\C(=O)c3ccc(Cl)cc3)[nH]c2=O)cc1[O-] ZINC000102971076 569830363 /nfs/dbraw/zinc/83/03/63/569830363.db2.gz IPRYNOUVSIKPLI-XQOSQXNJSA-N -1 3 466.740 3.059 40 0 JGABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)c2)n1 ZINC000107669256 569856998 /nfs/dbraw/zinc/85/69/98/569856998.db2.gz MTZRKHZKKYGUCI-QGZVFWFLSA-N -1 3 486.981 3.438 40 0 JGABHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1ccccc1C(F)(F)F ZINC000139077924 569866967 /nfs/dbraw/zinc/86/69/67/569866967.db2.gz GDDLARJGKVHZET-LBPRGKRZSA-N -1 3 483.830 3.034 40 0 JGABHM CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000222708958 569889251 /nfs/dbraw/zinc/88/92/51/569889251.db2.gz VEYZRFHVIQDPEL-GOSISDBHSA-N -1 3 499.564 3.169 40 0 JGABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)c(C)c2)cc1C ZINC000222811687 569891753 /nfs/dbraw/zinc/89/17/53/569891753.db2.gz HXNFVGHEMYRTDQ-UHFFFAOYSA-N -1 3 481.574 3.458 40 0 JGABHM CCOC(=O)C1CCN(S(=O)(=O)c2nnc([N-]C(=O)c3ccc(Cl)cc3Cl)s2)CC1 ZINC000224476562 569945675 /nfs/dbraw/zinc/94/56/75/569945675.db2.gz QKIWJCGHJAJOGZ-UHFFFAOYSA-N -1 3 493.394 3.061 40 0 JGABHM COc1ccc2c(c1)CCC[C@H]2[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 ZINC000224564590 569948621 /nfs/dbraw/zinc/94/86/21/569948621.db2.gz ADRYDPZYFBLEPJ-GOSISDBHSA-N -1 3 458.565 3.463 40 0 JGABHM COc1cc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)ccc1OC(C)C ZINC000224713833 569954462 /nfs/dbraw/zinc/95/44/62/569954462.db2.gz FGXMFLJSEMPJAY-UHFFFAOYSA-N -1 3 476.580 3.373 40 0 JGABHM C[C@@H](Oc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1)C(=O)NC1CCCCC1 ZINC000408614131 569973744 /nfs/dbraw/zinc/97/37/44/569973744.db2.gz YRHQNLCNDABXMZ-MRXNPFEDSA-N -1 3 460.552 3.475 40 0 JGABHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1cccc2ccccc21 ZINC000408650565 569993833 /nfs/dbraw/zinc/99/38/33/569993833.db2.gz BPRQYLPLOMSQKK-MRXNPFEDSA-N -1 3 465.893 3.168 40 0 JGABHM Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)cc1C ZINC000408656707 569997827 /nfs/dbraw/zinc/99/78/27/569997827.db2.gz OBZKTLMHLIYWMT-AWEZNQCLSA-N -1 3 478.332 3.285 40 0 JGABHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccc(Cl)cc1 ZINC000408659915 569999951 /nfs/dbraw/zinc/99/99/51/569999951.db2.gz TVNRGHIXQHIBFH-LLVKDONJSA-N -1 3 484.723 3.322 40 0 JGABHM CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2C)CC1 ZINC000408674640 570009370 /nfs/dbraw/zinc/00/93/70/570009370.db2.gz DJVXLSNLQYEGSF-UHFFFAOYSA-N -1 3 489.594 3.092 40 0 JGABHM O=C(Nc1ccc(OC(F)(F)F)cc1)C1([N-]S(=O)(=O)Cc2ccc(F)cc2F)CC1 ZINC000225928079 570028063 /nfs/dbraw/zinc/02/80/63/570028063.db2.gz LWMMZMIRWRAWJS-UHFFFAOYSA-N -1 3 450.385 3.454 40 0 JGABHM Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)CC2)cc1 ZINC000226046829 570034155 /nfs/dbraw/zinc/03/41/55/570034155.db2.gz IACCOLWOYPUXHZ-UHFFFAOYSA-N -1 3 466.563 3.093 40 0 JGABHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c([O-])c(OC)c3)c(=O)n2[C@@H]1c1cccs1 ZINC000408770471 570038655 /nfs/dbraw/zinc/03/86/55/570038655.db2.gz XXXADPVPKUKMFV-CFINBHSISA-N -1 3 490.990 3.227 40 0 JGABHM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3[O-])c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408825817 570052413 /nfs/dbraw/zinc/05/24/13/570052413.db2.gz JNEDVNBUIAUVBW-PRWBYUBPSA-N -1 3 468.962 3.466 40 0 JGABHM Cn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1cc(Br)ccc1[O-] ZINC000408543592 570192129 /nfs/dbraw/zinc/19/21/29/570192129.db2.gz PAPMGVGIUBHCSB-UHFFFAOYSA-N -1 3 475.328 3.263 40 0 JGABHM COC(=O)c1ccc(NC(=O)CSc2nc(-c3cc(Br)ccc3[O-])n[nH]2)cc1 ZINC000408544791 570192578 /nfs/dbraw/zinc/19/25/78/570192578.db2.gz XWNXWYPJDNSSSO-UHFFFAOYSA-N -1 3 463.313 3.457 40 0 JGABHM COC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3cc(Br)ccc3[O-])n2)cc1 ZINC000408544791 570192579 /nfs/dbraw/zinc/19/25/79/570192579.db2.gz XWNXWYPJDNSSSO-UHFFFAOYSA-N -1 3 463.313 3.457 40 0 JGABHM O=C(COc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)NC[C@@H]1CCCO1 ZINC000408557262 570198084 /nfs/dbraw/zinc/19/80/84/570198084.db2.gz GCZNJNGXKFRKQR-KRWDZBQOSA-N -1 3 458.458 3.180 40 0 JGABHM CCOCCCNC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1 ZINC000408560000 570200148 /nfs/dbraw/zinc/20/01/48/570200148.db2.gz NZJPYMRTYUTHTH-UHFFFAOYSA-N -1 3 460.474 3.428 40 0 JGABHM CCN1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2)CC1 ZINC000408562031 570201522 /nfs/dbraw/zinc/20/15/22/570201522.db2.gz XCZQEZGTRQKLGO-UHFFFAOYSA-N -1 3 472.394 3.337 40 0 JGABHM Cc1ccc(Cn2nnc3c2nc(C2CCN(C(=O)CCc4ccccc4)CC2)[n-]c3=O)cc1 ZINC000001324629 194085697 /nfs/dbraw/zinc/08/56/97/194085697.db2.gz BSXZPLMIGYMGHP-UHFFFAOYSA-N -1 3 456.550 3.210 40 0 JGABHM O=C(C1CCC1)N1CCC(c2nc3c(nnn3Cc3ccc(Cl)cc3Cl)c(=O)[n-]2)CC1 ZINC000001325032 194086061 /nfs/dbraw/zinc/08/60/61/194086061.db2.gz FCKJYOPBDPXIQD-UHFFFAOYSA-N -1 3 461.353 3.376 40 0 JGABHM O=C(NC1CCCCC1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)CC1 ZINC000001324956 194086125 /nfs/dbraw/zinc/08/61/25/194086125.db2.gz RNDRCTMWUSMWQO-UHFFFAOYSA-N -1 3 469.977 3.438 40 0 JGABHM COc1ccccc1C(=O)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000001325254 194086387 /nfs/dbraw/zinc/08/63/87/194086387.db2.gz ONRIONVYEHXFDN-INIZCTEOSA-N -1 3 478.940 3.245 40 0 JGABHM COc1cccc(C(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)C2)c1 ZINC000001334820 194093357 /nfs/dbraw/zinc/09/33/57/194093357.db2.gz SZGUVCSTWCLCKX-QGZVFWFLSA-N -1 3 478.940 3.245 40 0 JGABHM O=C(c1ccc(F)cc1F)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1 ZINC000001334477 194092925 /nfs/dbraw/zinc/09/29/25/194092925.db2.gz GKYXBHUIIXDURP-AWEZNQCLSA-N -1 3 468.439 3.000 40 0 JGABHM O=C(c1c(F)cccc1F)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1 ZINC000001334473 194093061 /nfs/dbraw/zinc/09/30/61/194093061.db2.gz BRRIAJFOKVGXRQ-CQSZACIVSA-N -1 3 468.439 3.000 40 0 JGABHM O=C(Cc1ccccc1)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[n-]2)CC1 ZINC000001355372 194100816 /nfs/dbraw/zinc/10/08/16/194100816.db2.gz LULKNFODJWEQFD-UHFFFAOYSA-N -1 3 480.931 3.304 40 0 JGABHM O=C1[N-]C2=NN3C(=O)C(C=Cc4ccc(Cl)cc4)=NN[C@H]3N2NC12c1ccccc1-c1ccccc12 ZINC000001641985 194130273 /nfs/dbraw/zinc/13/02/73/194130273.db2.gz QQWWLDJIZOKBBU-IGQYLQMFSA-N -1 3 495.930 3.410 40 0 JGABHM Cc1ccc(Cn2nnc3c2nc([C@H]2CCCN(C(=O)Nc4ccc(F)cc4)C2)[n-]c3=O)cc1 ZINC000006529836 194429969 /nfs/dbraw/zinc/42/99/69/194429969.db2.gz JBZKMUABWHPCKB-KRWDZBQOSA-N -1 3 461.501 3.422 40 0 JGABHM O=C([O-])C[C@@H]1CCN(C(=O)Nc2ccccc2)C[C@@H]1CCN1CCN(c2ccccn2)CC1 ZINC000020463442 527630366 /nfs/dbraw/zinc/63/03/66/527630366.db2.gz SESQJTSCYYBQMF-SFTDATJTSA-N -1 3 451.571 3.239 40 0 biogenic,in-vitro JGABHM O=C(Cc1cccs1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1 ZINC000006507076 554547864 /nfs/dbraw/zinc/54/78/64/554547864.db2.gz VVZNVRLAEDGUIC-OAHLLOKOSA-N -1 3 452.515 3.125 40 0 JGABHM COc1ccccc1NC(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[n-]2)C1 ZINC000006529321 554548844 /nfs/dbraw/zinc/54/88/44/554548844.db2.gz FWTTUPWKDQNKBR-SFHVURJKSA-N -1 3 473.537 3.291 40 0 JGABHM COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000009075851 554886899 /nfs/dbraw/zinc/88/68/99/554886899.db2.gz RMGGVRKIYNZARK-FKBYEOEOSA-N -1 3 460.442 3.150 40 0 JGABHM Cc1[nH]c(=O)[n-]c(=O)c1NC(=O)CSc1nc(C2CC2)nc2sc3c(c21)CC[C@H](C)C3 ZINC000013510595 555482567 /nfs/dbraw/zinc/48/25/67/555482567.db2.gz IGTLYJWPJVHBLM-VIFPVBQESA-N -1 3 457.581 3.109 40 0 JGABHM O=c1cc(C(F)(F)F)nc(NC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)[n-]1 ZINC000013564894 555500335 /nfs/dbraw/zinc/50/03/35/555500335.db2.gz SXBTZRBFCIEHGA-UHFFFAOYSA-N -1 3 470.395 3.073 40 0 JGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](Cc1ccccc1)C(=O)NCCCOC(C)C ZINC000020009859 555585948 /nfs/dbraw/zinc/58/59/48/555585948.db2.gz NANMYNCFQXRMQM-IBGZPJMESA-N -1 3 469.003 3.170 40 0 JGABHM COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000013914363 555646291 /nfs/dbraw/zinc/64/62/91/555646291.db2.gz KYBYETTUCOSVJV-KRWDZBQOSA-N -1 3 461.927 3.272 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)cc1 ZINC000010314360 555679867 /nfs/dbraw/zinc/67/98/67/555679867.db2.gz GTANFDQWXZIXTI-UHFFFAOYSA-N -1 3 475.548 3.120 40 0 JGABHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)cc1 ZINC000010314856 555680854 /nfs/dbraw/zinc/68/08/54/555680854.db2.gz QPYIGMVSAXRQQX-UHFFFAOYSA-N -1 3 459.549 3.420 40 0 JGABHM CCN1CCN(C(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000022246434 555896446 /nfs/dbraw/zinc/89/64/46/555896446.db2.gz OQYCDBAKPVMWJD-LJQANCHMSA-N -1 3 470.422 3.047 40 0 JGABHM Cc1ccc(C)c(Cn2nnc3c2nc([C@H]2CCCN(S(=O)(=O)Cc4ccccc4)C2)[n-]c3=O)c1 ZINC000013083338 556279450 /nfs/dbraw/zinc/27/94/50/556279450.db2.gz ACAHQHBAVHTJHI-FQEVSTJZSA-N -1 3 492.605 3.301 40 0 JGABHM COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(Br)ccc3[O-])n2C)cc1 ZINC000038167676 569799727 /nfs/dbraw/zinc/79/97/27/569799727.db2.gz ZZVUMUQLWWUZMO-UHFFFAOYSA-N -1 3 477.340 3.468 40 0 JGABHM O=C(CSc1nc(-c2cc(Br)ccc2[O-])n[nH]1)N1CCN(c2ccccc2)CC1 ZINC000038172589 569799920 /nfs/dbraw/zinc/79/99/20/569799920.db2.gz KDEGVIYSHIMZTD-UHFFFAOYSA-N -1 3 474.384 3.381 40 0 JGABHM O=C(CSc1n[nH]c(-c2cc(Br)ccc2[O-])n1)N1CCN(c2ccccc2)CC1 ZINC000038172589 569799921 /nfs/dbraw/zinc/79/99/21/569799921.db2.gz KDEGVIYSHIMZTD-UHFFFAOYSA-N -1 3 474.384 3.381 40 0 JGABHM C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2 ZINC000040389077 569824879 /nfs/dbraw/zinc/82/48/79/569824879.db2.gz AUNLFTBPRJSQKQ-RISCZKNCSA-N -1 3 465.432 3.112 40 0 JGABHM COCc1nn2c(nnc3c(=O)n([N-]C(=O)c4ccccc4Cl)ccc32)c1-c1ccc(F)cc1 ZINC000040392255 569825354 /nfs/dbraw/zinc/82/53/54/569825354.db2.gz IFKMOZLSHZVLIU-UHFFFAOYSA-N -1 3 478.871 3.429 40 0 JGABHM CCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[n-]c(=O)c32)cc1 ZINC000040399365 569826524 /nfs/dbraw/zinc/82/65/24/569826524.db2.gz SCZFBIMJBJFHHK-MRXNPFEDSA-N -1 3 481.896 3.408 40 0 JGABHM O=C(CN1C(=O)S/C(=C\c2ccc([O-])c(I)c2)C1=O)N1CCCCC1 ZINC000106756911 569855527 /nfs/dbraw/zinc/85/55/27/569855527.db2.gz FFWONAYUODKBGT-ZROIWOOFSA-N -1 3 472.304 3.046 40 0 JGABHM COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000222676006 569888285 /nfs/dbraw/zinc/88/82/85/569888285.db2.gz OQMNSXOTSMLNDL-UHFFFAOYSA-N -1 3 456.520 3.200 40 0 JGABHM COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000222713294 569889320 /nfs/dbraw/zinc/88/93/20/569889320.db2.gz XSXLACMPUXKKSH-UHFFFAOYSA-N -1 3 474.510 3.339 40 0 JGABHM Cc1nc(SCCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)cc2)n[nH]1 ZINC000222739189 569889978 /nfs/dbraw/zinc/88/99/78/569889978.db2.gz VQPVDSYUVHFEHP-UHFFFAOYSA-N -1 3 496.014 3.163 40 0 JGABHM Cc1nc(SCCNC(=O)CCc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)n[nH]1 ZINC000222874898 569893263 /nfs/dbraw/zinc/89/32/63/569893263.db2.gz NJYMCSCKXTWIFC-UHFFFAOYSA-N -1 3 459.597 3.063 40 0 JGABHM Cc1nnc(SCCNC(=O)CCc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)[nH]1 ZINC000222874898 569893264 /nfs/dbraw/zinc/89/32/64/569893264.db2.gz NJYMCSCKXTWIFC-UHFFFAOYSA-N -1 3 459.597 3.063 40 0 JGABHM CCOc1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1OCC ZINC000223209445 569903560 /nfs/dbraw/zinc/90/35/60/569903560.db2.gz HJJYGYRWQSAGCL-UHFFFAOYSA-N -1 3 476.580 3.375 40 0 JGABHM Cc1nccn1-c1ccccc1C[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000223349603 569908274 /nfs/dbraw/zinc/90/82/74/569908274.db2.gz HGRIBGAHPQVYHY-UHFFFAOYSA-N -1 3 488.982 3.416 40 0 JGABHM CC[C@@H]1CCCCN1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 ZINC000223684978 569919887 /nfs/dbraw/zinc/91/98/87/569919887.db2.gz HJOLFOOSIBDFEZ-QGZVFWFLSA-N -1 3 451.618 3.032 40 0 JGABHM COc1ccccc1[C@@H](C)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000223831386 569924625 /nfs/dbraw/zinc/92/46/25/569924625.db2.gz ALFPLFNOTQSTOX-LLVKDONJSA-N -1 3 452.945 3.492 40 0 JGABHM COc1ccc([C@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 ZINC000224040826 569931515 /nfs/dbraw/zinc/93/15/15/569931515.db2.gz BACQEIZUFAYHRO-NSHDSACASA-N -1 3 452.945 3.492 40 0 JGABHM C[C@H](Oc1ccc(S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2)cc1)C(=O)N1CCOCC1 ZINC000408612804 569973156 /nfs/dbraw/zinc/97/31/56/569973156.db2.gz YXFZUMPHCAKZPV-AWEZNQCLSA-N -1 3 458.458 3.132 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)c(Cl)c2)cc1 ZINC000408636688 569986939 /nfs/dbraw/zinc/98/69/39/569986939.db2.gz SWKOLLUQBHPQLZ-UHFFFAOYSA-N -1 3 489.937 3.266 40 0 JGABHM COc1ccccc1[C@@H](C)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000225427242 569996283 /nfs/dbraw/zinc/99/62/83/569996283.db2.gz DXGWJHJJKFAYIS-LLVKDONJSA-N -1 3 452.945 3.492 40 0 JGABHM CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc([N-]S(C)(=O)=O)c(OC)c1 ZINC000225440793 569996943 /nfs/dbraw/zinc/99/69/43/569996943.db2.gz YQLQDPCKWPQURN-LEWJYISDSA-N -1 3 471.608 3.460 40 0 JGABHM Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1OCC(=O)NCCCn1ccnc1 ZINC000408674811 570009478 /nfs/dbraw/zinc/00/94/78/570009478.db2.gz CSVVWSDIUMJBCR-UHFFFAOYSA-N -1 3 462.959 3.231 40 0 JGABHM CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3c([O-])ccc4ccccc43)sc2=N[C@H]1c1ccco1 ZINC000408729756 570028825 /nfs/dbraw/zinc/02/88/25/570028825.db2.gz CKZUCQKPTGEKSD-WLJFKGHSSA-N -1 3 460.511 3.359 40 0 JGABHM CNc1c(I)cc(C=C2SC(=O)[N-]C2=O)cc1I ZINC000408740053 570031762 /nfs/dbraw/zinc/03/17/62/570031762.db2.gz CSQQPQLHEXSHSH-XBXARRHUSA-N -1 3 486.072 3.261 40 0 JGABHM CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)cc1Cl ZINC000226075115 570036032 /nfs/dbraw/zinc/03/60/32/570036032.db2.gz VOAUFAHLVYNCIN-UHFFFAOYSA-N -1 3 490.969 3.057 40 0 JGABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)c2)n1 ZINC000226079507 570036370 /nfs/dbraw/zinc/03/63/70/570036370.db2.gz LQORFOLGPPGMAG-UHFFFAOYSA-N -1 3 462.531 3.158 40 0 JGABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2)n1 ZINC000226086269 570036817 /nfs/dbraw/zinc/03/68/17/570036817.db2.gz BCBGKAAEGNKMRL-UHFFFAOYSA-N -1 3 496.589 3.328 40 0 JGABHM COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)C1 ZINC000226089504 570036973 /nfs/dbraw/zinc/03/69/73/570036973.db2.gz ZGOAOJLFZKOBFF-LJQANCHMSA-N -1 3 496.589 3.102 40 0 JGABHM CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(OC(C)C)cc3)c([O-])c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238937252 570048150 /nfs/dbraw/zinc/04/81/50/570048150.db2.gz USEQJURBTPVLOL-ALQXIODZSA-N -1 3 616.616 3.067 40 0 JGABHM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c([O-])c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408825011 570052303 /nfs/dbraw/zinc/05/23/03/570052303.db2.gz ISLMXUGAHQGWJS-SRKIZSPNSA-N -1 3 498.988 3.474 40 0 JGABHM CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C\c3cc(Br)ccc3[O-])sc2=N1 ZINC000409040729 570107472 /nfs/dbraw/zinc/10/74/72/570107472.db2.gz UEHBMEKMGCIAKE-VOMPUTFMSA-N -1 3 499.386 3.266 40 0 JGABHM CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C\c3cc(Br)ccc3[O-])sc2=N1 ZINC000409040730 570107481 /nfs/dbraw/zinc/10/74/81/570107481.db2.gz UEHBMEKMGCIAKE-YWFITGJYSA-N -1 3 499.386 3.266 40 0 JGABHM C[C@]1(C2CCN(Cc3ccccc3OCC(=O)[O-])CC2)CN(Cc2ccccc2)C(=O)CO1 ZINC000257218818 570113723 /nfs/dbraw/zinc/11/37/23/570113723.db2.gz DENJCBPBUGDBPK-AREMUKBSSA-N -1 3 452.551 3.180 40 0 JGABHM CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Br)c1[O-] ZINC000409100779 570128376 /nfs/dbraw/zinc/12/83/76/570128376.db2.gz WPAKYNHHNIIZSH-CXUHLZMHSA-N -1 3 474.311 3.393 40 0 JGABHM Cc1cc(CN2CCC([C@]3(C)CN(Cc4ccccc4)C(=O)CO3)CC2)cc(C(=O)[O-])c1O ZINC000257284664 570134081 /nfs/dbraw/zinc/13/40/81/570134081.db2.gz PDSDVNNZHHTXLO-SANMLTNESA-N -1 3 452.551 3.429 40 0 JGABHM CC(C)(C)C1CCN([C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)CCc2cc(=O)[n-]o2)CC1 ZINC000257292923 570136443 /nfs/dbraw/zinc/13/64/43/570136443.db2.gz QNMDINFGTYHKAE-ZLSIYFNSSA-N -1 3 489.588 3.276 40 0 JGABHM CC(C)COC(=O)CN1C(=O)S/C(=C\c2ccc([O-])c(I)c2)C1=O ZINC000409201931 570165693 /nfs/dbraw/zinc/16/56/93/570165693.db2.gz OTKJLVJOKRZVBL-MLPAPPSSSA-N -1 3 461.277 3.232 40 0 JGABHM CCN1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(Cl)c3)cc2)CC1 ZINC000408560413 570200498 /nfs/dbraw/zinc/20/04/98/570200498.db2.gz ZEZNNPSBMGDKBW-UHFFFAOYSA-N -1 3 472.394 3.337 40 0 JGABHM CCN1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)CC1 ZINC000408561619 570201183 /nfs/dbraw/zinc/20/11/83/570201183.db2.gz UFDVTKAGVINYEN-UHFFFAOYSA-N -1 3 471.501 3.049 40 0 JGABHM Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(C(=O)c4c(F)cccc4F)CC2)[n-]c3=O)c1 ZINC000001324511 194085358 /nfs/dbraw/zinc/08/53/58/194085358.db2.gz ZLIPYEMNDVAFPA-UHFFFAOYSA-N -1 3 478.503 3.478 40 0 JGABHM O=C(c1cccc(Cl)c1)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)CC1 ZINC000001324814 194085762 /nfs/dbraw/zinc/08/57/62/194085762.db2.gz OSJGEIMDNUNXHN-UHFFFAOYSA-N -1 3 466.904 3.375 40 0 JGABHM O=C(c1ccc(F)cc1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)CC1 ZINC000001324963 194086007 /nfs/dbraw/zinc/08/60/07/194086007.db2.gz RTFDQDBJUAAGQT-UHFFFAOYSA-N -1 3 466.904 3.375 40 0 JGABHM COc1cccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)C2)c1 ZINC000001325276 194086589 /nfs/dbraw/zinc/08/65/89/194086589.db2.gz NOCWNJXFDDFTQI-KRWDZBQOSA-N -1 3 478.940 3.245 40 0 JGABHM O=C(Cc1ccccc1)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000001334714 194093496 /nfs/dbraw/zinc/09/34/96/194093496.db2.gz UUFFAIAROXQIKH-SFHVURJKSA-N -1 3 462.941 3.165 40 0 JGABHM Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(C(=O)c4cc(F)cc(F)c4)CC2)[n-]c3=O)c1 ZINC000001352198 194099708 /nfs/dbraw/zinc/09/97/08/194099708.db2.gz GCKZICLVDOSDDX-UHFFFAOYSA-N -1 3 478.503 3.478 40 0 JGABHM Cc1ccc(C)c(Cn2nnc3c2nc([C@H]2CCCN(C(=O)c4cccc(F)c4)C2)[n-]c3=O)c1 ZINC000001333979 194092711 /nfs/dbraw/zinc/09/27/11/194092711.db2.gz FPIQYGUBPPJKAF-SFHVURJKSA-N -1 3 460.513 3.339 40 0 JGABHM O=C(c1c(F)cccc1F)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1 ZINC000001334474 194093110 /nfs/dbraw/zinc/09/31/10/194093110.db2.gz BRRIAJFOKVGXRQ-AWEZNQCLSA-N -1 3 468.439 3.000 40 0 JGABHM Cc1ccc(Cn2nnc3c2nc([C@H]2CCCN(C(=O)c4ccc(F)cc4F)C2)[n-]c3=O)cc1 ZINC000001334069 194093133 /nfs/dbraw/zinc/09/31/33/194093133.db2.gz IKURXJVWPCFLHJ-INIZCTEOSA-N -1 3 464.476 3.169 40 0 JGABHM CCOC(=O)[C@]([N-]S(=O)(=O)c1ccc(C)cc1)(C(F)(F)F)P(=O)(OCC)OCC ZINC000003103517 194226102 /nfs/dbraw/zinc/22/61/02/194226102.db2.gz ISMJQLJMYXYGJF-OAHLLOKOSA-N -1 3 461.395 3.361 40 0 JGABHM O=C(c1ccc(F)cc1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c([N-]S(=O)(=O)c3cccs3)ccc12 ZINC000003841388 194363567 /nfs/dbraw/zinc/36/35/67/194363567.db2.gz WUBROFALYISSTQ-GOEBONIOSA-N -1 3 473.551 3.109 40 0 biogenic,in-vitro JGABHM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000020768664 195223378 /nfs/dbraw/zinc/22/33/78/195223378.db2.gz MSXNNHRRHJOBAO-UHFFFAOYSA-N -1 3 473.016 3.392 40 0 JGABHM O=C(CN1CCc2nc(N3CCCC3)[n-]c(=O)c2C1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000057721409 195358374 /nfs/dbraw/zinc/35/83/74/195358374.db2.gz BXLFABVFVCKUCV-UHFFFAOYSA-N -1 3 455.868 3.039 40 0 JGABHM CCCS(=O)(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)C1 ZINC000006161934 520522026 /nfs/dbraw/zinc/52/20/26/520522026.db2.gz XJEFZQSHWILITQ-GFCCVEGCSA-N -1 3 485.397 3.201 40 0 JGABHM O=C(c1cccs1)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000013150681 526836729 /nfs/dbraw/zinc/83/67/29/526836729.db2.gz VDWFQACKLITVJG-CQSZACIVSA-N -1 3 454.943 3.298 40 0 JGABHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1F ZINC000005080664 527434645 /nfs/dbraw/zinc/43/46/45/527434645.db2.gz LKGMYKHRZLPJRT-ISJGIBHGSA-N -1 3 488.515 3.333 40 0 JGABHM O=C([O-])COc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)C2ON1c1ccccc1 ZINC000020479455 527619772 /nfs/dbraw/zinc/61/97/72/527619772.db2.gz LJPHILJUFXPTNI-XPWALMASSA-N -1 3 462.433 3.340 40 0 JGABHM CCOC(=O)c1cc(C(=O)[N-]c2c(C(N)=O)sc3nc(C(F)F)cc(C4CC4)c23)nn1C ZINC000002794058 554349854 /nfs/dbraw/zinc/34/98/54/554349854.db2.gz OFXWSAOPDUVMCI-UHFFFAOYSA-N -1 3 463.466 3.373 40 0 JGABHM O=C(NC1CCCCC1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)ccc([N-]S(=O)(=O)c3cccs3)c12 ZINC000005392800 554489696 /nfs/dbraw/zinc/48/96/96/554489696.db2.gz DPOILEXXXHFAKQ-JKSUJKDBSA-N -1 3 476.624 3.172 40 0 biogenic,in-vitro JGABHM O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2=C([O-])N1c1ccc(F)cc1 ZINC000008739390 554641186 /nfs/dbraw/zinc/64/11/86/554641186.db2.gz BRBRZCNNNUKVTD-KIHHCIJBSA-N -1 3 479.471 3.301 40 0 JGABHM O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2=C([O-])N1c1ccc(F)cc1 ZINC000008739391 554641198 /nfs/dbraw/zinc/64/11/98/554641198.db2.gz BRBRZCNNNUKVTD-LWSSLDFYSA-N -1 3 479.471 3.301 40 0 JGABHM CCS(=O)(=O)[N-]c1ccc(-c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)o2)cc1 ZINC000013496138 555411240 /nfs/dbraw/zinc/41/12/40/555411240.db2.gz XBENJDLIVBFWAY-UHFFFAOYSA-N -1 3 478.552 3.246 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)cc1 ZINC000019856946 555518249 /nfs/dbraw/zinc/51/82/49/555518249.db2.gz GOCMVQYQNNPBHY-UHFFFAOYSA-N -1 3 489.575 3.144 40 0 JGABHM COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000013914362 555646311 /nfs/dbraw/zinc/64/63/11/555646311.db2.gz KYBYETTUCOSVJV-QGZVFWFLSA-N -1 3 461.927 3.272 40 0 JGABHM CS(=O)(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)c1 ZINC000010370391 555699433 /nfs/dbraw/zinc/69/94/33/555699433.db2.gz VJGDLXKDAVTWBV-UHFFFAOYSA-N -1 3 463.512 3.250 40 0 JGABHM COc1ccc(Br)cc1S(=O)(=O)[N-]Cc1ccccc1CN1CCCC1=O ZINC000026832570 556264121 /nfs/dbraw/zinc/26/41/21/556264121.db2.gz RFNRRPWRNZMDFB-UHFFFAOYSA-N -1 3 453.358 3.059 40 0 JGABHM Cc1ccc(C)c(Cn2nnc3c2nc([C@@H]2CCCN(S(=O)(=O)Cc4ccccc4)C2)[n-]c3=O)c1 ZINC000013083337 556279550 /nfs/dbraw/zinc/27/95/50/556279550.db2.gz ACAHQHBAVHTJHI-HXUWFJFHSA-N -1 3 492.605 3.301 40 0 JGABHM COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000018182197 556300140 /nfs/dbraw/zinc/30/01/40/556300140.db2.gz RMGGVRKIYNZARK-FSSWDIPSSA-N -1 3 460.442 3.150 40 0 JGABHM COc1ccc(CCNC(=O)CSc2nc3sc4c(c3c(=O)[n-]2)CCCC4)cc1OC ZINC000008640543 569592441 /nfs/dbraw/zinc/59/24/41/569592441.db2.gz ZULLQGQCDFFJBQ-UHFFFAOYSA-N -1 3 459.593 3.332 40 0 JGABHM CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2C)CC1 ZINC000033780118 569634661 /nfs/dbraw/zinc/63/46/61/569634661.db2.gz RSABYBXIKZKUBU-UHFFFAOYSA-N -1 3 474.579 3.285 40 0 JGABHM O=C([O-])[C@@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1cccc(Br)c1 ZINC000071980628 569699360 /nfs/dbraw/zinc/69/93/60/569699360.db2.gz UJXCBZCCAOFJDZ-IBGZPJMESA-N -1 3 459.340 3.367 40 0 JGABHM CCN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000071980188 569699458 /nfs/dbraw/zinc/69/94/58/569699458.db2.gz SVLSXVRTSASUBP-CQSZACIVSA-N -1 3 454.367 3.462 40 0 JGABHM C=C(OCC)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)cc1 ZINC000040389025 569824685 /nfs/dbraw/zinc/82/46/85/569824685.db2.gz YYTSMKUZDQXSLX-KSSFIOAISA-N -1 3 451.527 3.220 40 0 JGABHM CCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[n-]c(=O)c32)cc1 ZINC000040399278 569826300 /nfs/dbraw/zinc/82/63/00/569826300.db2.gz UWRCZGZDWUDUDY-INIZCTEOSA-N -1 3 481.896 3.408 40 0 JGABHM CC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[n-]c(=O)c32)cc1 ZINC000040399363 569826616 /nfs/dbraw/zinc/82/66/16/569826616.db2.gz JFDHTHFUCMTWET-MRXNPFEDSA-N -1 3 451.870 3.434 40 0 JGABHM CC(C)n1[n-]ccc1=NC(=O)[C@@H](C)Sc1nc2scc(-c3ccccc3)c2c(=O)n1N ZINC000103390713 569834802 /nfs/dbraw/zinc/83/48/02/569834802.db2.gz PTEQNBOBCZDZDQ-ZSEHCBJVSA-N -1 3 454.581 3.157 40 0 JGABHM CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Br)c1[O-] ZINC000205876352 569874511 /nfs/dbraw/zinc/87/45/11/569874511.db2.gz QIDQEOOEIPDRNC-NTEUORMPSA-N -1 3 455.330 3.212 40 0 JGABHM COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)c2ccccc2O1 ZINC000222674057 569888202 /nfs/dbraw/zinc/88/82/02/569888202.db2.gz KEHFYMACJFZIIV-HSZRJFAPSA-N -1 3 496.541 3.142 40 0 JGABHM CCCCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)cc1 ZINC000223053445 569897835 /nfs/dbraw/zinc/89/78/35/569897835.db2.gz RHCVXDVIOGELJK-QAPCUYQASA-N -1 3 481.553 3.028 40 0 JGABHM CCOc1ccc([C@@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1OCC ZINC000223112869 569899746 /nfs/dbraw/zinc/89/97/46/569899746.db2.gz MJJLHRMKFRUIKN-GFCCVEGCSA-N -1 3 456.590 3.360 40 0 JGABHM COc1ccc(OC)c([C@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1 ZINC000223157286 569901436 /nfs/dbraw/zinc/90/14/36/569901436.db2.gz YCOFPTIUZDSYAY-ZDUSSCGKSA-N -1 3 462.553 3.156 40 0 JGABHM CC(C)CSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)s1 ZINC000223725847 569921264 /nfs/dbraw/zinc/92/12/64/569921264.db2.gz NYPXKVKNOPPGOE-UHFFFAOYSA-N -1 3 477.033 3.213 40 0 JGABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCCn3ccnc3)c(Cl)c2)cc1 ZINC000408594736 569965782 /nfs/dbraw/zinc/96/57/82/569965782.db2.gz QMYFGLYZQYZHML-UHFFFAOYSA-N -1 3 462.959 3.231 40 0 JGABHM COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408596264 569966787 /nfs/dbraw/zinc/96/67/87/569966787.db2.gz TZVYJOWIYXBQOJ-SNVBAGLBSA-N -1 3 491.349 3.103 40 0 JGABHM COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)cc2)cc1C(=O)N1CCCCCC1 ZINC000224996087 569968041 /nfs/dbraw/zinc/96/80/41/569968041.db2.gz ITBRMCMDCTUUNW-UHFFFAOYSA-N -1 3 473.595 3.349 40 0 JGABHM COc1ccc([C@@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 ZINC000225031104 569970357 /nfs/dbraw/zinc/97/03/57/569970357.db2.gz GKGVXNCGCIBQEC-LLVKDONJSA-N -1 3 452.945 3.492 40 0 JGABHM COc1ccc([C@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 ZINC000225031147 569970387 /nfs/dbraw/zinc/97/03/87/569970387.db2.gz GKGVXNCGCIBQEC-NSHDSACASA-N -1 3 452.945 3.492 40 0 JGABHM CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)cc2)CC1 ZINC000408607042 569971399 /nfs/dbraw/zinc/97/13/99/569971399.db2.gz PUPSPSFVVAJGIU-UHFFFAOYSA-N -1 3 495.985 3.129 40 0 JGABHM COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc1OC ZINC000408619267 569977215 /nfs/dbraw/zinc/97/72/15/569977215.db2.gz LKUKYJGEIPUIRA-UHFFFAOYSA-N -1 3 497.573 3.300 40 0 JGABHM COc1ccc2c(c1)OC(C)(C)C[C@@H]2[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000225147554 569977861 /nfs/dbraw/zinc/97/78/61/569977861.db2.gz HJQJWJBYCKTVCZ-ZDUSSCGKSA-N -1 3 454.574 3.112 40 0 JGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 ZINC000408627016 569980955 /nfs/dbraw/zinc/98/09/55/569980955.db2.gz XILWFQRXQGLORL-OAHLLOKOSA-N -1 3 486.421 3.326 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3cccnc3)c(Cl)c2)cc1 ZINC000408636372 569986671 /nfs/dbraw/zinc/98/66/71/569986671.db2.gz PCRZHEUTDSLHEH-UHFFFAOYSA-N -1 3 461.927 3.240 40 0 JGABHM COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)ccc1[N-]S(C)(=O)=O ZINC000225421299 569996022 /nfs/dbraw/zinc/99/60/22/569996022.db2.gz JPHUHWQNFFJJAQ-RTWAWAEBSA-N -1 3 471.608 3.286 40 0 JGABHM COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2C)ccc1[N-]S(C)(=O)=O ZINC000225421344 569996054 /nfs/dbraw/zinc/99/60/54/569996054.db2.gz JPHUHWQNFFJJAQ-LEWJYISDSA-N -1 3 471.608 3.286 40 0 JGABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccncc3)c(C)c2)cc1 ZINC000408674546 570009193 /nfs/dbraw/zinc/00/91/93/570009193.db2.gz AEMHQEAATIZORR-UHFFFAOYSA-N -1 3 455.536 3.285 40 0 JGABHM Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(C(N)=O)cc1 ZINC000408677021 570010841 /nfs/dbraw/zinc/01/08/41/570010841.db2.gz PJGWZVPRNWFSNA-UHFFFAOYSA-N -1 3 457.483 3.051 40 0 JGABHM O=C(Nc1ccc(OC2CSC2)cc1)C1([N-]S(=O)(=O)Cc2ccc(F)cc2F)CC1 ZINC000225928359 570028080 /nfs/dbraw/zinc/02/80/80/570028080.db2.gz UIRXEIDAHXBNEG-UHFFFAOYSA-N -1 3 454.520 3.050 40 0 JGABHM CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)cc1 ZINC000226053044 570034584 /nfs/dbraw/zinc/03/45/84/570034584.db2.gz UIBMHYCMBPPGIB-UHFFFAOYSA-N -1 3 454.552 3.005 40 0 JGABHM CCN(CC(=O)Nc1cccc(-c2nc(C)cc(=O)[n-]2)c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000226072008 570035820 /nfs/dbraw/zinc/03/58/20/570035820.db2.gz WOJBWGGQJRDDNG-UHFFFAOYSA-N -1 3 460.943 3.048 40 0 JGABHM CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc([O-])c(I)c2)C1=O ZINC000409200050 570164865 /nfs/dbraw/zinc/16/48/65/570164865.db2.gz GAKOZLHRQRAKKS-JYRVWZFOSA-N -1 3 461.277 3.376 40 0 JGABHM COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(I)c1[O-] ZINC000409233035 570178615 /nfs/dbraw/zinc/17/86/15/570178615.db2.gz UGBMFCKGELUYRR-OVCLIPMQSA-N -1 3 464.259 3.407 40 0 JGABHM COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(I)c1[O-] ZINC000409234771 570179148 /nfs/dbraw/zinc/17/91/48/570179148.db2.gz MHOVYHBIXLSHED-OVCLIPMQSA-N -1 3 464.259 3.407 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccncc3)cc2)cc1Cl ZINC000408559540 570199927 /nfs/dbraw/zinc/19/99/27/570199927.db2.gz MIWVEDJMPDNWFG-UHFFFAOYSA-N -1 3 461.927 3.240 40 0 JGABHM O=C(c1c(F)cccc1F)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)CC1 ZINC000001324765 194085665 /nfs/dbraw/zinc/08/56/65/194085665.db2.gz OSLLZTXEKZPQDG-UHFFFAOYSA-N -1 3 468.439 3.000 40 0 JGABHM Cc1ccc(Cn2nnc3c2nc(C2CCN(C(=O)c4ccc(F)cc4F)CC2)[n-]c3=O)cc1 ZINC000001324582 194085756 /nfs/dbraw/zinc/08/57/56/194085756.db2.gz XNZTZBBEOLHFML-UHFFFAOYSA-N -1 3 464.476 3.169 40 0 JGABHM Cc1ccc(C)c(Cn2nnc3c2nc([C@H]2CCCN(C(=O)c4ccc(F)cc4)C2)[n-]c3=O)c1 ZINC000001334034 194092620 /nfs/dbraw/zinc/09/26/20/194092620.db2.gz LCBQUXSIFCLJCK-SFHVURJKSA-N -1 3 460.513 3.339 40 0 JGABHM COc1ccccc1C(=O)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[n-]2)CC1 ZINC000001355359 194100961 /nfs/dbraw/zinc/10/09/61/194100961.db2.gz AHZKDUYBYTWSAW-UHFFFAOYSA-N -1 3 496.930 3.384 40 0 JGABHM O=C(NC1CCCCC1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c([N-]S(=O)(=O)c3cccs3)ccc12 ZINC000003841454 194363603 /nfs/dbraw/zinc/36/36/03/194363603.db2.gz YVJQWKQAFJLKOO-JKSUJKDBSA-N -1 3 476.624 3.172 40 0 biogenic,in-vitro JGABHM CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H]([N-]S(=O)(=O)Cc4ccccc4)CO[C@H]23)cc1 ZINC000005412990 519837616 /nfs/dbraw/zinc/83/76/16/519837616.db2.gz WNZVDSLOECABMM-DXBBTUNJSA-N -1 3 460.552 3.013 40 0 biogenic,in-vitro JGABHM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)c(Cl)c1 ZINC000044850504 521520936 /nfs/dbraw/zinc/52/09/36/521520936.db2.gz UZWGQRLASNFITJ-UHFFFAOYSA-N -1 3 452.916 3.453 40 0 JGABHM COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)CC1 ZINC000016248065 524546031 /nfs/dbraw/zinc/54/60/31/524546031.db2.gz SZAIKDUSTALTKU-UHFFFAOYSA-N -1 3 481.574 3.224 40 0 JGABHM Cc1ccc(Cn2nnc3c2nc([C@@H]2CCCN(S(=O)(=O)c4ccc(Cl)cc4)C2)[n-]c3=O)cc1 ZINC000006161883 524776826 /nfs/dbraw/zinc/77/68/26/524776826.db2.gz NWRFUHIWZNHOMN-QGZVFWFLSA-N -1 3 498.996 3.093 40 0 JGABHM CS(=O)(=O)[N-]c1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 ZINC000020490820 525218883 /nfs/dbraw/zinc/21/88/83/525218883.db2.gz CACLBLGPTAOVSE-UHFFFAOYSA-N -1 3 471.988 3.138 40 0 JGABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)N1CCN(c2ccccc2)CC1 ZINC000016490308 526967648 /nfs/dbraw/zinc/96/76/48/526967648.db2.gz ZRXVLSNMCMLPEM-UHFFFAOYSA-N -1 3 451.548 3.215 40 0 JGABHM CCOc1ccc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1OC ZINC000000946543 553879342 /nfs/dbraw/zinc/87/93/42/553879342.db2.gz JQZJLTKTIBWBKR-QKLQHJQFSA-N -1 3 454.470 3.363 40 0 JGABHM COc1ccc(NC(=O)CSc2nc(-c3ccccc3[O-])nn2CC(=O)N2CCCC2)cc1 ZINC000006973789 554562848 /nfs/dbraw/zinc/56/28/48/554562848.db2.gz XZDUZWXLMOVFJO-UHFFFAOYSA-N -1 3 467.551 3.013 40 0 JGABHM CCS(=O)(=O)[N-]c1ccc(-c2nnc(SCC(=O)Nc3nc(C)c(C)s3)o2)cc1 ZINC000013496135 555411167 /nfs/dbraw/zinc/41/11/67/555411167.db2.gz IVMXGOQWFNIJJS-UHFFFAOYSA-N -1 3 453.571 3.302 40 0 JGABHM O=C(C1CCCC1)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[n-]2)CC1 ZINC000013565053 555500916 /nfs/dbraw/zinc/50/09/16/555500916.db2.gz OJWUFWUKDHKDTP-UHFFFAOYSA-N -1 3 458.925 3.252 40 0 JGABHM COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1OC ZINC000020019942 555596276 /nfs/dbraw/zinc/59/62/76/555596276.db2.gz GGEIOWMINCRCFX-UHFFFAOYSA-N -1 3 456.520 3.200 40 0 JGABHM COc1ccccc1[N-]S(=O)(=O)CCCCCCS(=O)(=O)Nc1ccccc1OC ZINC000016248145 556131070 /nfs/dbraw/zinc/13/10/70/556131070.db2.gz CZFDLDXGBBZAED-UHFFFAOYSA-N -1 3 456.586 3.448 40 0 JGABHM COC(=O)C(Cc1nc2ccccc2[nH]c1=O)=C([O-])C(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000017216129 556242465 /nfs/dbraw/zinc/24/24/65/556242465.db2.gz YDNCGIHJMIZJEE-LLVKDONJSA-N -1 3 481.814 3.135 40 0 JGABHM COc1ccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccccc4)c(=O)[n-]3)C2)cc1OC ZINC000013083740 556280577 /nfs/dbraw/zinc/28/05/77/556280577.db2.gz WQFPPNISGAHDHH-SFHVURJKSA-N -1 3 474.521 3.012 40 0 JGABHM COc1ccc(C(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccccc4)c(=O)[n-]3)C2)c(OC)c1 ZINC000013083705 556280691 /nfs/dbraw/zinc/28/06/91/556280691.db2.gz YEELSZOPBMAIAT-QGZVFWFLSA-N -1 3 474.521 3.012 40 0 JGABHM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4)cc3)cc2)n1 ZINC000030752345 556371606 /nfs/dbraw/zinc/37/16/06/556371606.db2.gz HWMNZXAVOIDZRG-UHFFFAOYSA-N -1 3 451.552 3.434 40 0 JGABHM O=C([O-])[C@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1ccc(Br)cc1 ZINC000071980635 569699371 /nfs/dbraw/zinc/69/93/71/569699371.db2.gz IGAGWNLXOOCWTL-LJQANCHMSA-N -1 3 459.340 3.367 40 0 JGABHM CCCS(=O)(=O)[N-]c1ccc(F)c(C(=O)C2=c3cc(-c4ccc(Cl)cc4)cnc3=NC2)c1F ZINC000095707254 569728620 /nfs/dbraw/zinc/72/86/20/569728620.db2.gz UZIPURLOMJPNMC-UHFFFAOYSA-N -1 3 489.931 3.499 40 0 JGABHM CCCOc1ccc(C([O-])=C2[C@@H](c3ccc(C(=O)OC)cc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000035980666 569742422 /nfs/dbraw/zinc/74/24/22/569742422.db2.gz BUIIKNLRUVDFSL-JBYIUTFZSA-N -1 3 480.439 3.366 40 0 JGABHM CCCCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)cc1 ZINC000040388799 569824640 /nfs/dbraw/zinc/82/46/40/569824640.db2.gz RHCVXDVIOGELJK-MAUKXSAKSA-N -1 3 481.553 3.028 40 0 JGABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc2)cc1C ZINC000107539452 569856525 /nfs/dbraw/zinc/85/65/25/569856525.db2.gz IWMMPJULTMQYNJ-UHFFFAOYSA-N -1 3 453.520 3.221 40 0 JGABHM O=C(c1cc(S(=O)(=O)[N-]c2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@H]2C1 ZINC000113737627 569862012 /nfs/dbraw/zinc/86/20/12/569862012.db2.gz AGPIHNZOZNKRGT-ZDUSSCGKSA-N -1 3 455.914 3.339 40 0 JGABHM CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(I)c1[O-] ZINC000205776874 569874353 /nfs/dbraw/zinc/87/43/53/569874353.db2.gz BTXDJFDKSGHLLF-NTUHNPAUSA-N -1 3 491.303 3.383 40 0 JGABHM COc1ccc2c(c1)CCC[C@@H]2[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 ZINC000224564540 569948664 /nfs/dbraw/zinc/94/86/64/569948664.db2.gz ADRYDPZYFBLEPJ-SFHVURJKSA-N -1 3 458.565 3.463 40 0 JGABHM Cc1cc(C)cc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)c1 ZINC000408653548 569995581 /nfs/dbraw/zinc/99/55/81/569995581.db2.gz ILQNLNWTTZRTHU-AWEZNQCLSA-N -1 3 478.332 3.285 40 0 JGABHM Cc1cccc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000408654592 569996347 /nfs/dbraw/zinc/99/63/47/569996347.db2.gz KLLNVTQETJMZGP-AWEZNQCLSA-N -1 3 478.332 3.285 40 0 JGABHM CC[C@H]1CCCCN1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000225443797 569997110 /nfs/dbraw/zinc/99/71/10/569997110.db2.gz WQTPSAJMPKTUFJ-AWEZNQCLSA-N -1 3 472.036 3.377 40 0 JGABHM COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)[N-]c1nnc(SCC(C)C)s1 ZINC000225503789 570000591 /nfs/dbraw/zinc/00/05/91/570000591.db2.gz RWODATHHJFNVAL-UHFFFAOYSA-N -1 3 456.615 3.332 40 0 JGABHM CCOc1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1OCC ZINC000225552418 570005032 /nfs/dbraw/zinc/00/50/32/570005032.db2.gz DTILXTQXSYQHJP-UHFFFAOYSA-N -1 3 476.580 3.375 40 0 JGABHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1cccc(Cl)c1Cl ZINC000408670448 570007132 /nfs/dbraw/zinc/00/71/32/570007132.db2.gz PZTAOQHOOMBVPN-LLVKDONJSA-N -1 3 484.723 3.322 40 0 JGABHM COC(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)c1 ZINC000408693248 570015925 /nfs/dbraw/zinc/01/59/25/570015925.db2.gz LCESAVGFRYJQRG-UHFFFAOYSA-N -1 3 452.916 3.172 40 0 JGABHM CCOc1ccccc1C[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000225836731 570024082 /nfs/dbraw/zinc/02/40/82/570024082.db2.gz PUHYUDPZHVVIEE-UHFFFAOYSA-N -1 3 452.945 3.321 40 0 JGABHM CC[C@@H]1CCCCN1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 ZINC000225842114 570024344 /nfs/dbraw/zinc/02/43/44/570024344.db2.gz FUDBGHLTVZNYSW-MRXNPFEDSA-N -1 3 451.618 3.032 40 0 JGABHM CCS(=O)(=O)[N-]c1ccc(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1 ZINC000225963996 570029931 /nfs/dbraw/zinc/02/99/31/570029931.db2.gz PHCWZGBVWRGVRK-HSZRJFAPSA-N -1 3 479.558 3.172 40 0 JGABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)NCC(C)C)cc3)c2)n1 ZINC000226051909 570034442 /nfs/dbraw/zinc/03/44/42/570034442.db2.gz LCSGDBOBAKXNDZ-UHFFFAOYSA-N -1 3 468.579 3.251 40 0 JGABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NCC(C)C)cc3C)c2)n1 ZINC000226054715 570034677 /nfs/dbraw/zinc/03/46/77/570034677.db2.gz YBUHGQWVVQGLIB-UHFFFAOYSA-N -1 3 484.578 3.006 40 0 JGABHM CN(CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)c1ccc(C(=O)[O-])cc1 ZINC000257217269 570113321 /nfs/dbraw/zinc/11/33/21/570113321.db2.gz CYHANXMNJGJLLK-BPHNFWMXSA-N -1 3 492.547 3.378 40 0 JGABHM COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(Cl)c([O-])c(OC)c1 ZINC000409064536 570115790 /nfs/dbraw/zinc/11/57/90/570115790.db2.gz CTOUHRWRMMRINN-SXGWCWSVSA-N -1 3 462.911 3.210 40 0 JGABHM O=C(Cn1cc(C=C2SC(=O)[N-]C2=O)c2cc(Br)ccc21)NC[C@@H]1CCCO1 ZINC000409135672 570142173 /nfs/dbraw/zinc/14/21/73/570142173.db2.gz RQPQGWIFQPPPMN-KIOONODFSA-N -1 3 464.341 3.023 40 0 JGABHM CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc([O-])c(I)c2)C1=O ZINC000409217253 570173107 /nfs/dbraw/zinc/17/31/07/570173107.db2.gz UDTGGOBHGBNEML-VAENJDROSA-N -1 3 461.277 3.375 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccccn3)cc2)cc1Cl ZINC000408556108 570197215 /nfs/dbraw/zinc/19/72/15/570197215.db2.gz CGEDBZDXAMUDAM-UHFFFAOYSA-N -1 3 461.927 3.240 40 0 JGABHM C[C@@H](Oc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)cc1)C(=O)N1CCOCC1 ZINC000408587249 570208355 /nfs/dbraw/zinc/20/83/55/570208355.db2.gz BGVIIJNTSMNGAE-CYBMUJFWSA-N -1 3 459.351 3.420 40 0 JGABHM Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(C(=O)Cc4ccccc4)CC2)[n-]c3=O)c1 ZINC000001324545 194085347 /nfs/dbraw/zinc/08/53/47/194085347.db2.gz BTMBCIAKXBAEJG-UHFFFAOYSA-N -1 3 456.550 3.128 40 0 JGABHM O=C(C1CCC1)N1CCC[C@@H](c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)C1 ZINC000001334834 194093537 /nfs/dbraw/zinc/09/35/37/194093537.db2.gz JPMKHFDKILEGOR-CYBMUJFWSA-N -1 3 461.353 3.376 40 0 JGABHM O=C(c1ccccc1Br)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1 ZINC000001334997 194093650 /nfs/dbraw/zinc/09/36/50/194093650.db2.gz BZKVWXSGNHNPPL-INIZCTEOSA-N -1 3 493.365 3.345 40 0 JGABHM O=C(c1ccc(Br)cc1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1 ZINC000001335006 194093703 /nfs/dbraw/zinc/09/37/03/194093703.db2.gz WYQPNUXTSYXJNM-QGZVFWFLSA-N -1 3 493.365 3.345 40 0 JGABHM COc1ccccc1C(=O)N1CCC(c2nc3c(nnn3Cc3cc(C)ccc3C)c(=O)[n-]2)CC1 ZINC000001352201 194099795 /nfs/dbraw/zinc/09/97/95/194099795.db2.gz ZFIFUERZUULEBM-UHFFFAOYSA-N -1 3 472.549 3.208 40 0 JGABHM CCCOc1ccc(C([O-])=C2[C@@H](c3ccc(C(=O)OC)cc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000016732021 520340779 /nfs/dbraw/zinc/34/07/79/520340779.db2.gz BUIIKNLRUVDFSL-HMFYCAOWSA-N -1 3 480.439 3.366 40 0 JGABHM COc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(C)cc2)cc(OC)c1OC ZINC000012291688 522962437 /nfs/dbraw/zinc/96/24/37/522962437.db2.gz ZKMICTNUHTWXHY-FVJLSDCUSA-N -1 3 468.428 3.125 40 0 JGABHM COc1ccc(Cc2nn3c(nnc3SCC(=O)Nc3cc(C)cc(C)c3)[n-]c2=O)cc1 ZINC000022721102 524165727 /nfs/dbraw/zinc/16/57/27/524165727.db2.gz JHYBXGQWDLKBKM-UHFFFAOYSA-N -1 3 450.524 3.172 40 0 JGABHM O=C(CN1CCC(Nc2nc(C(F)(F)F)cc(=O)[n-]2)CC1)Nc1cccc(C(F)(F)F)c1 ZINC000004397193 526728235 /nfs/dbraw/zinc/72/82/35/526728235.db2.gz UXMNVBPIHFJHEJ-UHFFFAOYSA-N -1 3 463.382 3.323 40 0 JGABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000016490293 526967653 /nfs/dbraw/zinc/96/76/53/526967653.db2.gz MKVXOWJRFGUOBH-UHFFFAOYSA-N -1 3 469.538 3.354 40 0 JGABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2c1nnn2Cc1ccccc1 ZINC000006161832 527271804 /nfs/dbraw/zinc/27/18/04/527271804.db2.gz QCDBEIBVNINPOZ-UHFFFAOYSA-N -1 3 484.969 3.197 40 0 JGABHM CCC[C@H]1[C@H]2C(=O)N(c3sc(C(=O)OCC)c(C)c3C(=O)OC)C([O-])=C2ON1c1ccccc1 ZINC000013749403 555608558 /nfs/dbraw/zinc/60/85/58/555608558.db2.gz BZRJBFDWPMQDDN-JQHSSLGASA-N -1 3 486.546 3.498 40 0 JGABHM CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)s1 ZINC000015301428 555893728 /nfs/dbraw/zinc/89/37/28/555893728.db2.gz VQOARVAVSDIBGK-UHFFFAOYSA-N -1 3 456.615 3.476 40 0 JGABHM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Cl)c1 ZINC000022822178 555955385 /nfs/dbraw/zinc/95/53/85/555955385.db2.gz PIWDNJMVEODFOG-UHFFFAOYSA-N -1 3 479.046 3.125 40 0 JGABHM O=c1[n-]c(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2c1nnn2Cc1cccc(Cl)c1 ZINC000015987590 556101669 /nfs/dbraw/zinc/10/16/69/556101669.db2.gz XWIMHELCLUIMPJ-UHFFFAOYSA-N -1 3 498.996 3.338 40 0 JGABHM CSc1ccc(S(=O)(=O)[N-]c2ccccc2Br)cc1C(=O)N1CCOCC1 ZINC000026117112 556246952 /nfs/dbraw/zinc/24/69/52/556246952.db2.gz DXRBJDHZMJSGPG-UHFFFAOYSA-N -1 3 471.398 3.444 40 0 JGABHM CCCS(=O)(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(C(C)(C)C)cc3)c(=O)[n-]2)C1 ZINC000013083444 556279911 /nfs/dbraw/zinc/27/99/11/556279911.db2.gz HGJGNUDMMFQHNE-KRWDZBQOSA-N -1 3 472.615 3.192 40 0 JGABHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl ZINC000030873494 556385678 /nfs/dbraw/zinc/38/56/78/556385678.db2.gz AYBUOUAKNHGBLL-UHFFFAOYSA-N -1 3 471.988 3.138 40 0 JGABHM COC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(O)c(OC)c2)cc1 ZINC000100997466 569778838 /nfs/dbraw/zinc/77/88/38/569778838.db2.gz WASNZCDMELQKKI-ZRBLBEILSA-N -1 3 474.469 3.239 40 0 JGABHM CCCCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)cc1 ZINC000040388801 569824713 /nfs/dbraw/zinc/82/47/13/569824713.db2.gz RHCVXDVIOGELJK-YJBOKZPZSA-N -1 3 481.553 3.028 40 0 JGABHM C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2 ZINC000040389079 569824865 /nfs/dbraw/zinc/82/48/65/569824865.db2.gz AUNLFTBPRJSQKQ-FZMZJTMJSA-N -1 3 465.432 3.112 40 0 JGABHM CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[n-]c(=O)c32)cc1 ZINC000040399273 569826381 /nfs/dbraw/zinc/82/63/81/569826381.db2.gz BHRIPNJZYHLLHX-MRXNPFEDSA-N -1 3 466.885 3.190 40 0 JGABHM CCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[n-]c(=O)c32)cc1 ZINC000040399366 569826627 /nfs/dbraw/zinc/82/66/27/569826627.db2.gz SCZFBIMJBJFHHK-INIZCTEOSA-N -1 3 481.896 3.408 40 0 JGABHM COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2cc(Cl)ccc2OC)CC(=O)N3)cc1 ZINC000040399963 569827122 /nfs/dbraw/zinc/82/71/22/569827122.db2.gz KXAKWBPRKUVVAG-CQSZACIVSA-N -1 3 469.885 3.249 40 0 JGABHM COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000040400102 569827158 /nfs/dbraw/zinc/82/71/58/569827158.db2.gz JEXOWLRREORIFN-CYBMUJFWSA-N -1 3 484.310 3.349 40 0 JGABHM CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000103769460 569837880 /nfs/dbraw/zinc/83/78/80/569837880.db2.gz SHMSXFRUEVVGKA-WBVHZDCISA-N -1 3 476.714 3.400 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1 ZINC000107791649 569857434 /nfs/dbraw/zinc/85/74/34/569857434.db2.gz BDZHEGQHQUODIC-UHFFFAOYSA-N -1 3 499.564 3.363 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(NC(C)=O)cc3)cc2)cc1 ZINC000108287749 569859409 /nfs/dbraw/zinc/85/94/09/569859409.db2.gz XMEVOEWODWUUNL-UHFFFAOYSA-N -1 3 469.519 3.472 40 0 JGABHM CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)[N-]c3nnc(-c4ccccc4)s3)c2)CC1 ZINC000113733310 569862049 /nfs/dbraw/zinc/86/20/49/569862049.db2.gz JUPYKWFSHLPBBX-UHFFFAOYSA-N -1 3 477.999 3.047 40 0 JGABHM CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)cc1 ZINC000138709806 569866288 /nfs/dbraw/zinc/86/62/88/569866288.db2.gz RFUJZWYJGIWBNT-ZDUSSCGKSA-N -1 3 494.331 3.067 40 0 JGABHM COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)c2ccccc2O1 ZINC000222684220 569888473 /nfs/dbraw/zinc/88/84/73/569888473.db2.gz GHOSBFPKCDMHDN-QHCPKHFHSA-N -1 3 496.541 3.142 40 0 JGABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)cc2)cc1Cl ZINC000222740289 569890045 /nfs/dbraw/zinc/89/00/45/569890045.db2.gz CAYPNSBVQACPPD-UHFFFAOYSA-N -1 3 487.965 3.495 40 0 JGABHM CC[C@H]1CCCCN1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000223095816 569899348 /nfs/dbraw/zinc/89/93/48/569899348.db2.gz NKHAMGLBYKNWOD-INIZCTEOSA-N -1 3 472.036 3.377 40 0 JGABHM COc1ccc(Br)cc1S(=O)(=O)[N-]Cc1ccc(CN2CCCC2=O)cc1 ZINC000223221031 569903936 /nfs/dbraw/zinc/90/39/36/569903936.db2.gz LQTHHDXKFAIOBS-UHFFFAOYSA-N -1 3 453.358 3.059 40 0 JGABHM O=S(=O)(Cc1c(Cl)cccc1Cl)[N-]CCOc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000224312179 569940071 /nfs/dbraw/zinc/94/00/71/569940071.db2.gz LHZHRHLOEFCZDR-UHFFFAOYSA-N -1 3 493.434 3.276 40 0 JGABHM O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408600352 569968480 /nfs/dbraw/zinc/96/84/80/569968480.db2.gz AGIMGLNNCSVCRJ-WMZOPIPTSA-N -1 3 457.379 3.178 40 0 JGABHM CN1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2Cl)CC1 ZINC000408608670 569971857 /nfs/dbraw/zinc/97/18/57/569971857.db2.gz RUBSGYCRPRRMNE-UHFFFAOYSA-N -1 3 491.919 3.312 40 0 JGABHM COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)c1 ZINC000408612828 569973192 /nfs/dbraw/zinc/97/31/92/569973192.db2.gz ZBUCVQDKAPYEET-UHFFFAOYSA-N -1 3 495.601 3.219 40 0 JGABHM COc1ccc2c(c1)OC(C)(C)C[C@H]2[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000225082383 569973824 /nfs/dbraw/zinc/97/38/24/569973824.db2.gz AHQCSKCOCXXTQU-MRXNPFEDSA-N -1 3 474.564 3.380 40 0 JGABHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1)Nc1cccc(Cl)c1 ZINC000408655166 569996682 /nfs/dbraw/zinc/99/66/82/569996682.db2.gz LCYCERFVEWKFCS-NSHDSACASA-N -1 3 484.723 3.322 40 0 JGABHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1ccc(Cl)c(Cl)c1 ZINC000408656753 569997803 /nfs/dbraw/zinc/99/78/03/569997803.db2.gz OFTOUTFLHFECPP-LLVKDONJSA-N -1 3 484.723 3.322 40 0 JGABHM Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)c1C ZINC000408660585 570000444 /nfs/dbraw/zinc/00/04/44/570000444.db2.gz URVCEIPCLCIDLD-CQSZACIVSA-N -1 3 478.332 3.285 40 0 JGABHM COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)C2)cc1C ZINC000226049122 570034242 /nfs/dbraw/zinc/03/42/42/570034242.db2.gz HTNXMZIRBAHSGL-LJQANCHMSA-N -1 3 496.589 3.102 40 0 JGABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc3C)c2)n1 ZINC000226053827 570034711 /nfs/dbraw/zinc/03/47/11/570034711.db2.gz FEMFIWZSAFUCMJ-UHFFFAOYSA-N -1 3 496.589 3.246 40 0 JGABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)c2)n1 ZINC000226086947 570036892 /nfs/dbraw/zinc/03/68/92/570036892.db2.gz CNORZTZDJHFBJY-UHFFFAOYSA-N -1 3 496.589 3.183 40 0 JGABHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3[O-])c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000408772135 570039125 /nfs/dbraw/zinc/03/91/25/570039125.db2.gz DGZYYAFKDJWCIQ-ZMUHTPIZSA-N -1 3 472.925 3.296 40 0 JGABHM Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)S(C)(=O)=O)c1 ZINC000408926061 570078395 /nfs/dbraw/zinc/07/83/95/570078395.db2.gz NUALOCHDXSIPPK-UHFFFAOYSA-N -1 3 491.566 3.340 40 0 JGABHM CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1[O-] ZINC000409015583 570101108 /nfs/dbraw/zinc/10/11/08/570101108.db2.gz CNNNKTCVNJGXKK-CXUHLZMHSA-N -1 3 474.311 3.393 40 0 JGABHM CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3cc(Cl)c([O-])c(OC)c3)sc2=N1 ZINC000409033220 570106169 /nfs/dbraw/zinc/10/61/69/570106169.db2.gz OAHOPZJENFGKSM-SQWSFHKJSA-N -1 3 484.961 3.166 40 0 JGABHM C[C@]1(C2CCN(Cc3ccc(OCC(=O)[O-])cc3)CC2)CN(Cc2ccccc2)C(=O)CO1 ZINC000257320575 570144623 /nfs/dbraw/zinc/14/46/23/570144623.db2.gz VXKKLSPQVNLKMG-AREMUKBSSA-N -1 3 452.551 3.180 40 0 JGABHM CCOc1cc(CN2CCC(Cc3cnc(-c4ncc[nH]4)cn3)CC2)ccc1OCC(=O)[O-] ZINC000257326463 570146387 /nfs/dbraw/zinc/14/63/87/570146387.db2.gz WXHVNBODCDSLIG-UHFFFAOYSA-N -1 3 451.527 3.184 40 0 JGABHM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(Cl)c1[O-] ZINC000409152190 570149364 /nfs/dbraw/zinc/14/93/64/570149364.db2.gz DPHFMFPGBZOYPI-SOFYXZRVSA-N -1 3 462.867 3.458 40 0 JGABHM CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc([O-])c(I)c2)C1=O ZINC000409217255 570173123 /nfs/dbraw/zinc/17/31/23/570173123.db2.gz UDTGGOBHGBNEML-XSHGTHSTSA-N -1 3 461.277 3.375 40 0 JGABHM CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(Br)c1[O-] ZINC000409243194 570182821 /nfs/dbraw/zinc/18/28/21/570182821.db2.gz QFNMRCSOZYIBLM-OQLLNIDSSA-N -1 3 490.310 3.093 40 0 JGABHM O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1cc(Cl)ccc1[O-] ZINC000408542660 570191857 /nfs/dbraw/zinc/19/18/57/570191857.db2.gz KPCYMMGHJPVQNA-UHFFFAOYSA-N -1 3 459.959 3.189 40 0 JGABHM COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cc(Br)ccc2[O-])n1C ZINC000408545544 570192917 /nfs/dbraw/zinc/19/29/17/570192917.db2.gz ZRNATJIIPDVXCX-UHFFFAOYSA-N -1 3 477.340 3.468 40 0 JGABHM Cc1ccc(Cn2nnc3c2nc(C2CCN(C(=O)c4c(F)cccc4F)CC2)[n-]c3=O)cc1 ZINC000001324580 194085905 /nfs/dbraw/zinc/08/59/05/194085905.db2.gz PAOAOSXNVFNYBK-UHFFFAOYSA-N -1 3 464.476 3.169 40 0 JGABHM COc1cccc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)CC2)c1 ZINC000001324968 194086106 /nfs/dbraw/zinc/08/61/06/194086106.db2.gz OMCFWGALGGKGPB-UHFFFAOYSA-N -1 3 478.940 3.245 40 0 JGABHM Cc1ccc(Cn2nnc3c2nc([C@H]2CCCN(C(=O)c4c(F)cccc4F)C2)[n-]c3=O)cc1 ZINC000001334062 194092881 /nfs/dbraw/zinc/09/28/81/194092881.db2.gz OEAABLVDYOLJLM-INIZCTEOSA-N -1 3 464.476 3.169 40 0 JGABHM CC(C)(C)C(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 ZINC000020463337 518570396 /nfs/dbraw/zinc/57/03/96/518570396.db2.gz XWEFRYBCOPMICC-OALUTQOASA-N -1 3 470.614 3.342 40 0 biogenic,in-vitro JGABHM C=C(OCC)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)cc1 ZINC000022610103 518655124 /nfs/dbraw/zinc/65/51/24/518655124.db2.gz GVYICGBQTWZJBA-SFHVURJKSA-N -1 3 451.527 3.078 40 0 JGABHM COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3ccc(Br)cc3)[n-]c2=O)cc1 ZINC000022720587 523250306 /nfs/dbraw/zinc/25/03/06/523250306.db2.gz ASKJAFDIYYRSIW-UHFFFAOYSA-N -1 3 487.339 3.394 40 0 JGABHM COc1ccccc1N1CCN(CC[C@H]2CN(C(=O)Cc3ccccc3)CC[C@H]2CC(=O)[O-])CC1 ZINC000012481480 524555140 /nfs/dbraw/zinc/55/51/40/524555140.db2.gz QKZZIMZSHISYQB-ZEQRLZLVSA-N -1 3 479.621 3.389 40 0 biogenic,in-vitro JGABHM Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[n-]3)C2)cc1 ZINC000006161855 525535951 /nfs/dbraw/zinc/53/59/51/525535951.db2.gz QHCCGHRXTMUZLO-IBGZPJMESA-N -1 3 492.605 3.469 40 0 JGABHM O=C(Cc1cccs1)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1 ZINC000006507074 554547861 /nfs/dbraw/zinc/54/78/61/554547861.db2.gz VVZNVRLAEDGUIC-HNNXBMFYSA-N -1 3 452.515 3.125 40 0 JGABHM O=c1[n-]c([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1nnn2Cc1cccc(Cl)c1 ZINC000013150684 555356333 /nfs/dbraw/zinc/35/63/33/555356333.db2.gz RAYOCXLKYYQZGS-INIZCTEOSA-N -1 3 484.969 3.197 40 0 JGABHM CCOC(=O)c1c2c(sc1NC(=O)CCSc1nnc(-c3ccccc3[O-])n1N)CCC2 ZINC000009695092 555425110 /nfs/dbraw/zinc/42/51/10/555425110.db2.gz PRCJXBSBDRVURX-UHFFFAOYSA-N -1 3 473.580 3.212 40 0 JGABHM O=C(CN1CCC(Nc2nc3c(c(=O)[n-]2)CCC3)CC1)NC(c1ccccc1)c1ccccc1 ZINC000013564758 555499773 /nfs/dbraw/zinc/49/97/73/555499773.db2.gz WUYUVCSASHOXHN-UHFFFAOYSA-N -1 3 457.578 3.041 40 0 JGABHM Nc1nnc(SCc2cc(=O)[n-]c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)s1 ZINC000013639821 555546658 /nfs/dbraw/zinc/54/66/58/555546658.db2.gz TZHRXZVLMQETSW-UHFFFAOYSA-N -1 3 491.646 3.408 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(C)c3)cc2)cc1 ZINC000010313889 555679112 /nfs/dbraw/zinc/67/91/12/555679112.db2.gz MIVUDPHUYAPGBN-UHFFFAOYSA-N -1 3 489.575 3.428 40 0 JGABHM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]CCc1ccc(S(=O)(=O)N(CC)CC)cc1 ZINC000022227922 555886674 /nfs/dbraw/zinc/88/66/74/555886674.db2.gz WBIHQRLARSLMTO-UHFFFAOYSA-N -1 3 475.032 3.290 40 0 JGABHM O=c1[n-]c(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2c1nnn2Cc1ccccc1Cl ZINC000015987580 556101641 /nfs/dbraw/zinc/10/16/41/556101641.db2.gz XHIHHADTIZRVGR-UHFFFAOYSA-N -1 3 498.996 3.338 40 0 JGABHM Cc1ccc(Cn2nnc3c2nc(C2CCN(S(=O)(=O)C=Cc4ccccc4)CC2)[n-]c3=O)cc1 ZINC000015987586 556101731 /nfs/dbraw/zinc/10/17/31/556101731.db2.gz JJEJRDIVSZHGQW-DTQAZKPQSA-N -1 3 490.589 3.051 40 0 JGABHM COc1cccc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[n-]3)CC2)c1 ZINC000013083126 556278766 /nfs/dbraw/zinc/27/87/66/556278766.db2.gz HNZWVBSICIKAJV-UHFFFAOYSA-N -1 3 458.522 3.312 40 0 JGABHM CCCS(=O)(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(C(C)(C)C)cc3)c(=O)[n-]2)C1 ZINC000013083442 556279865 /nfs/dbraw/zinc/27/98/65/556279865.db2.gz HGJGNUDMMFQHNE-QGZVFWFLSA-N -1 3 472.615 3.192 40 0 JGABHM CN(C)c1cccc2c1cccc2S(=O)(=O)[N-]c1ccc(S(N)(=O)=O)cc1Br ZINC000019594444 556356418 /nfs/dbraw/zinc/35/64/18/556356418.db2.gz NGMDLEXSGPUJFS-UHFFFAOYSA-N -1 3 484.397 3.117 40 0 JGABHM CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)CC1 ZINC000033652012 569629687 /nfs/dbraw/zinc/62/96/87/569629687.db2.gz OEHPGJPGWXZUGF-UHFFFAOYSA-N -1 3 474.579 3.285 40 0 JGABHM CCCOc1ccc(C([O-])=C2[C@H](c3ccc(C(=O)OC)cc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000035980662 569742376 /nfs/dbraw/zinc/74/23/76/569742376.db2.gz BUIIKNLRUVDFSL-KGVIQGDOSA-N -1 3 480.439 3.366 40 0 JGABHM COc1cc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(C)cc2)cc(OC)c1OC ZINC000035993553 569745420 /nfs/dbraw/zinc/74/54/20/569745420.db2.gz ZKMICTNUHTWXHY-CBGDNZLLSA-N -1 3 468.428 3.125 40 0 JGABHM CCC[C@H]1[C@H]2C(=O)N(c3sc(C(=O)OCC)c(C)c3C(=O)OC)C([O-])=C2ON1c1ccccc1 ZINC000102734061 569818452 /nfs/dbraw/zinc/81/84/52/569818452.db2.gz BZRJBFDWPMQDDN-CGTJXYLNSA-N -1 3 486.546 3.498 40 0 JGABHM COCc1nn2c(nnc3c2ccn([N-]C(=O)c2ccccc2Cl)c3=O)c1-c1ccccc1 ZINC000040391268 569825346 /nfs/dbraw/zinc/82/53/46/569825346.db2.gz JSTANLAZGMPGGD-UHFFFAOYSA-N -1 3 460.881 3.290 40 0 JGABHM CC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[n-]c(=O)c32)cc1 ZINC000040399276 569826389 /nfs/dbraw/zinc/82/63/89/569826389.db2.gz KOMQJLSVDSOFHQ-INIZCTEOSA-N -1 3 451.870 3.434 40 0 JGABHM COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1cc(Cl)ccc1OC)CC(=O)N2 ZINC000040400156 569827433 /nfs/dbraw/zinc/82/74/33/569827433.db2.gz RCGYPCKMRVYMMZ-LBPRGKRZSA-N -1 3 469.885 3.249 40 0 JGABHM CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1cc(Br)ccc1[O-] ZINC000105938945 569853617 /nfs/dbraw/zinc/85/36/17/569853617.db2.gz CQDCSFGCGJQBPM-UHFFFAOYSA-N -1 3 489.355 3.334 40 0 JGABHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccccc1Cl ZINC000138542955 569865877 /nfs/dbraw/zinc/86/58/77/569865877.db2.gz LFOSYLXFPUFEPG-LLVKDONJSA-N -1 3 484.723 3.322 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3c(OC)cccc3OC)cc2)cc1 ZINC000222696905 569888797 /nfs/dbraw/zinc/88/87/97/569888797.db2.gz RVGYQJASMDZDCL-UHFFFAOYSA-N -1 3 486.546 3.208 40 0 JGABHM C[C@@H]1CCCN(CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)C1 ZINC000223877020 569925917 /nfs/dbraw/zinc/92/59/17/569925917.db2.gz WQPFDDVIXQFSQU-GFCCVEGCSA-N -1 3 492.454 3.498 40 0 JGABHM CCOc1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1OCC ZINC000224184919 569935645 /nfs/dbraw/zinc/93/56/45/569935645.db2.gz HOZUVFCTIKXJLI-UHFFFAOYSA-N -1 3 476.580 3.375 40 0 JGABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCCn3ccnc3)cc2)cc1Cl ZINC000408604152 569970289 /nfs/dbraw/zinc/97/02/89/569970289.db2.gz LDBYTHFVGCDKQR-UHFFFAOYSA-N -1 3 462.959 3.231 40 0 JGABHM CC1CCN(CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)CC1 ZINC000225045713 569971551 /nfs/dbraw/zinc/97/15/51/569971551.db2.gz LAPJIBOSVYTJII-UHFFFAOYSA-N -1 3 492.454 3.498 40 0 JGABHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2F)cc1C(=O)N1CCOCC1 ZINC000408617819 569976416 /nfs/dbraw/zinc/97/64/16/569976416.db2.gz DIKWPEVDVZZJJJ-UHFFFAOYSA-N -1 3 457.321 3.170 40 0 JGABHM COc1ccc2c(c1)OC(C)(C)C[C@H]2[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000225147590 569977896 /nfs/dbraw/zinc/97/78/96/569977896.db2.gz HJQJWJBYCKTVCZ-CYBMUJFWSA-N -1 3 454.574 3.112 40 0 JGABHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1cc(Cl)ccc1Cl ZINC000408652718 569995085 /nfs/dbraw/zinc/99/50/85/569995085.db2.gz GYTASJXJQVYLQS-NSHDSACASA-N -1 3 484.723 3.322 40 0 JGABHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1cc(Cl)ccc1Cl ZINC000408652717 569995090 /nfs/dbraw/zinc/99/50/90/569995090.db2.gz GYTASJXJQVYLQS-LLVKDONJSA-N -1 3 484.723 3.322 40 0 JGABHM COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)ccc1[N-]S(C)(=O)=O ZINC000225421259 569995975 /nfs/dbraw/zinc/99/59/75/569995975.db2.gz JPHUHWQNFFJJAQ-SFTDATJTSA-N -1 3 471.608 3.286 40 0 JGABHM CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc([N-]S(C)(=O)=O)c(OC)c1 ZINC000225440749 569996992 /nfs/dbraw/zinc/99/69/92/569996992.db2.gz YQLQDPCKWPQURN-RTWAWAEBSA-N -1 3 471.608 3.460 40 0 JGABHM CC[C@@H]1CCCCN1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000225443758 569997057 /nfs/dbraw/zinc/99/70/57/569997057.db2.gz WQTPSAJMPKTUFJ-CQSZACIVSA-N -1 3 472.036 3.377 40 0 JGABHM COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c(C)c1C ZINC000225540616 570003931 /nfs/dbraw/zinc/00/39/31/570003931.db2.gz OIWOGOQQBRYLKY-UHFFFAOYSA-N -1 3 468.597 3.296 40 0 JGABHM CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3c([O-])ccc4ccccc43)sc2=N[C@@H]1c1ccco1 ZINC000408729755 570028823 /nfs/dbraw/zinc/02/88/23/570028823.db2.gz CKZUCQKPTGEKSD-VLOXRPPESA-N -1 3 460.511 3.359 40 0 JGABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)c2)n1 ZINC000226051160 570034356 /nfs/dbraw/zinc/03/43/56/570034356.db2.gz YGCOHNPPIWJJLC-UHFFFAOYSA-N -1 3 466.563 3.101 40 0 JGABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)NC(C)(C)C)cc3)c2)n1 ZINC000226052890 570034550 /nfs/dbraw/zinc/03/45/50/570034550.db2.gz JOZJBNNBVYGEOQ-UHFFFAOYSA-N -1 3 468.579 3.393 40 0 JGABHM COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3[O-])c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000408753308 570034890 /nfs/dbraw/zinc/03/48/90/570034890.db2.gz NUJYDQAFEKEWGD-DDYRAIOVSA-N -1 3 475.353 3.421 40 0 JGABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)CN(C)S(=O)(=O)c3cc(Cl)ccc3Cl)c2)n1 ZINC000226058801 570035047 /nfs/dbraw/zinc/03/50/47/570035047.db2.gz ZYMKMFHYWRJOQS-UHFFFAOYSA-N -1 3 481.361 3.311 40 0 JGABHM CCCN1c2ccc(C(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)cc2S(=O)(=O)N=C1C ZINC000226094822 570037142 /nfs/dbraw/zinc/03/71/42/570037142.db2.gz APYXKXZQLQNXLR-UHFFFAOYSA-N -1 3 465.535 3.335 40 0 JGABHM CN(C)CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(C(=O)CCCC(=O)[O-])CC[C@@H]3O[C@H]21 ZINC000257238774 570119754 /nfs/dbraw/zinc/11/97/54/570119754.db2.gz HMMDALUFBUSHLF-TYZOXTDXSA-N -1 3 474.598 3.348 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(NC(C)=O)c3)cc2)cc1 ZINC000408584406 570207584 /nfs/dbraw/zinc/20/75/84/570207584.db2.gz PKKDEUKCUDSHFE-UHFFFAOYSA-N -1 3 469.519 3.472 40 0 JGABHM C[C@H](Oc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)cc1)C(=O)N1CCOCC1 ZINC000408587251 570208326 /nfs/dbraw/zinc/20/83/26/570208326.db2.gz BGVIIJNTSMNGAE-ZDUSSCGKSA-N -1 3 459.351 3.420 40 0 JGABHM COc1ccccc1C(=O)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)CC1 ZINC000001324479 194085425 /nfs/dbraw/zinc/08/54/25/194085425.db2.gz BYTNUVBRSBHCSG-UHFFFAOYSA-N -1 3 478.940 3.245 40 0 JGABHM Cc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)CC2)cc1 ZINC000001324844 194085913 /nfs/dbraw/zinc/08/59/13/194085913.db2.gz OXFNNMYYIAZLGV-UHFFFAOYSA-N -1 3 461.501 3.422 40 0 JGABHM COc1cccc(C(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)C2)c1 ZINC000001325275 194086491 /nfs/dbraw/zinc/08/64/91/194086491.db2.gz NOCWNJXFDDFTQI-QGZVFWFLSA-N -1 3 478.940 3.245 40 0 JGABHM O=C(Cc1ccccc1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000001334711 194093554 /nfs/dbraw/zinc/09/35/54/194093554.db2.gz UUFFAIAROXQIKH-GOSISDBHSA-N -1 3 462.941 3.165 40 0 JGABHM O=C(c1cccc(F)c1)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000001352138 194099633 /nfs/dbraw/zinc/09/96/33/194099633.db2.gz IFUYPRGBKMHVJR-MRXNPFEDSA-N -1 3 466.904 3.375 40 0 JGABHM CCCS(=O)(=O)N1CCC(c2nc3c(nnn3Cc3ccc(Cl)cc3Cl)c(=O)[n-]2)CC1 ZINC000006161821 520521607 /nfs/dbraw/zinc/52/16/07/520521607.db2.gz ANLFGEUIIQPWIW-UHFFFAOYSA-N -1 3 485.397 3.201 40 0 JGABHM COc1cc(Br)c(C=C2N=C(c3ccc(NC(=O)c4nc[n-]n4)cc3)OC2=O)cc1OC ZINC000016194815 522018772 /nfs/dbraw/zinc/01/87/72/522018772.db2.gz YWOSYEXTKSOPPZ-CHHVJCJISA-N -1 3 498.293 3.181 40 0 JGABHM Cc1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@@H]4C3=C2[O-])cc1 ZINC000008744482 554647728 /nfs/dbraw/zinc/64/77/28/554647728.db2.gz SMELYNXPSTVKQP-VPBXCIAMSA-N -1 3 475.508 3.470 40 0 JGABHM CCCc1nc2sc3c(c2c(SCC(=O)Nc2c(C)[nH]c(=O)[n-]c2=O)n1)CC[C@@H](C)C3 ZINC000013510588 555482547 /nfs/dbraw/zinc/48/25/47/555482547.db2.gz CNWIGNUTIBJQHH-SNVBAGLBSA-N -1 3 459.597 3.184 40 0 JGABHM COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCC3=O)cc2)cc1I ZINC000020050855 555620017 /nfs/dbraw/zinc/62/00/17/555620017.db2.gz QQGGDTGEXDQWAG-UHFFFAOYSA-N -1 3 472.304 3.227 40 0 JGABHM O=S(=O)([N-]CCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(Cl)ccc1Cl ZINC000022227801 555886665 /nfs/dbraw/zinc/88/66/65/555886665.db2.gz NXMYKDLYINEMAD-UHFFFAOYSA-N -1 3 463.408 3.299 40 0 JGABHM O=C(c1ccco1)N1CCC[C@@H](c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)C1 ZINC000015907243 556063890 /nfs/dbraw/zinc/06/38/90/556063890.db2.gz XZUKQBJDXAMHFE-GFCCVEGCSA-N -1 3 473.320 3.483 40 0 JGABHM O=C(CSCc1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[n-]1)NC12CC3CC(CC(C3)C1)C2 ZINC000035310820 569680187 /nfs/dbraw/zinc/68/01/87/569680187.db2.gz YOTGFIGNPVQQOO-UHFFFAOYSA-N -1 3 482.585 3.433 40 0 JGABHM O=C([O-])[C@@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1ccccc1Br ZINC000071980646 569699378 /nfs/dbraw/zinc/69/93/78/569699378.db2.gz RIWGPCQYAXODQH-IBGZPJMESA-N -1 3 459.340 3.367 40 0 JGABHM COC(=O)c1ccccc1NC(=O)CSc1nc(-c2cc(Br)ccc2[O-])n[nH]1 ZINC000038170832 569799815 /nfs/dbraw/zinc/79/98/15/569799815.db2.gz IIIFUUQZRONJLZ-UHFFFAOYSA-N -1 3 463.313 3.457 40 0 JGABHM COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(-c2cc(Br)ccc2[O-])n1 ZINC000038170832 569799816 /nfs/dbraw/zinc/79/98/16/569799816.db2.gz IIIFUUQZRONJLZ-UHFFFAOYSA-N -1 3 463.313 3.457 40 0 JGABHM CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[n-]c(=O)c32)cc1 ZINC000040399274 569826331 /nfs/dbraw/zinc/82/63/31/569826331.db2.gz BHRIPNJZYHLLHX-INIZCTEOSA-N -1 3 466.885 3.190 40 0 JGABHM COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000040400100 569827217 /nfs/dbraw/zinc/82/72/17/569827217.db2.gz JEXOWLRREORIFN-ZDUSSCGKSA-N -1 3 484.310 3.349 40 0 JGABHM COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1OC ZINC000107880698 569857739 /nfs/dbraw/zinc/85/77/39/569857739.db2.gz VJWBNRWKYJATFS-UHFFFAOYSA-N -1 3 488.537 3.381 40 0 JGABHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccccc1Cl ZINC000138543076 569865899 /nfs/dbraw/zinc/86/58/99/569865899.db2.gz LFOSYLXFPUFEPG-NSHDSACASA-N -1 3 484.723 3.322 40 0 JGABHM COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Br)c1[O-] ZINC000205910109 569874548 /nfs/dbraw/zinc/87/45/48/569874548.db2.gz UVONXPPCANJXGA-NTEUORMPSA-N -1 3 455.330 3.212 40 0 JGABHM COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)c2ccccc2O1 ZINC000222691237 569888662 /nfs/dbraw/zinc/88/86/62/569888662.db2.gz PCZJOZNNEHMRQJ-QHCPKHFHSA-N -1 3 496.541 3.142 40 0 JGABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)c(C)c2)cc1 ZINC000222764164 569890545 /nfs/dbraw/zinc/89/05/45/569890545.db2.gz XWLXVXMXFSTQKK-UHFFFAOYSA-N -1 3 467.547 3.150 40 0 JGABHM Cc1nc(SCCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2C)n[nH]1 ZINC000222800526 569891439 /nfs/dbraw/zinc/89/14/39/569891439.db2.gz MOOJBBRXUZIURS-UHFFFAOYSA-N -1 3 496.014 3.163 40 0 JGABHM Cc1nccn1-c1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 ZINC000223322559 569907458 /nfs/dbraw/zinc/90/74/58/569907458.db2.gz FWRIYCMXJWHNGY-UHFFFAOYSA-N -1 3 488.982 3.416 40 0 JGABHM COc1ccc(OC)c([C@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c1 ZINC000223503075 569913767 /nfs/dbraw/zinc/91/37/67/569913767.db2.gz QHRCAVYVZJJNAG-ZDUSSCGKSA-N -1 3 462.553 3.156 40 0 JGABHM CCOc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)n2)cc1 ZINC000223605470 569917640 /nfs/dbraw/zinc/91/76/40/569917640.db2.gz RHGWKZQWWQZPMF-UHFFFAOYSA-N -1 3 456.524 3.049 40 0 JGABHM CC[C@H]1CCCCN1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 ZINC000223685037 569919919 /nfs/dbraw/zinc/91/99/19/569919919.db2.gz HJOLFOOSIBDFEZ-KRWDZBQOSA-N -1 3 451.618 3.032 40 0 JGABHM C[C@H](Oc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2F)cc1)C(=O)N1CCOCC1 ZINC000408607816 569971581 /nfs/dbraw/zinc/97/15/81/569971581.db2.gz QMEQXOCEQNTHLI-ZDUSSCGKSA-N -1 3 487.347 3.015 40 0 JGABHM C[C@@H](Oc1ccc(S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2)cc1)C(=O)N1CCOCC1 ZINC000408612806 569973163 /nfs/dbraw/zinc/97/31/63/569973163.db2.gz YXFZUMPHCAKZPV-CQSZACIVSA-N -1 3 458.458 3.132 40 0 JGABHM COc1ccc2c(c1)OC(C)(C)C[C@@H]2[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000225082341 569973820 /nfs/dbraw/zinc/97/38/20/569973820.db2.gz AHQCSKCOCXXTQU-INIZCTEOSA-N -1 3 474.564 3.380 40 0 JGABHM COc1ccc2c(c1)CCC[C@@H]2[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 ZINC000225111511 569975597 /nfs/dbraw/zinc/97/55/97/569975597.db2.gz YIPASSJJOYEGKX-SFHVURJKSA-N -1 3 458.565 3.463 40 0 JGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 ZINC000408627015 569980870 /nfs/dbraw/zinc/98/08/70/569980870.db2.gz XILWFQRXQGLORL-HNNXBMFYSA-N -1 3 486.421 3.326 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccco3)c(Cl)c2)cc1 ZINC000408636495 569986664 /nfs/dbraw/zinc/98/66/64/569986664.db2.gz RDLWWTQQLNFLQW-UHFFFAOYSA-N -1 3 450.900 3.438 40 0 JGABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCCOC)c(Cl)c2)cc1 ZINC000408636726 569986904 /nfs/dbraw/zinc/98/69/04/569986904.db2.gz UIFBOXANHVMUPY-UHFFFAOYSA-N -1 3 456.948 3.071 40 0 JGABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)COC)c(Cl)c2)cc1 ZINC000408636875 569987095 /nfs/dbraw/zinc/98/70/95/569987095.db2.gz VHSKAJBRPAPWJE-AWEZNQCLSA-N -1 3 456.948 3.069 40 0 JGABHM CC(C)CSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)s1 ZINC000225317130 569990162 /nfs/dbraw/zinc/99/01/62/569990162.db2.gz RAUWDHOBHPZQBN-UHFFFAOYSA-N -1 3 490.076 3.128 40 0 JGABHM COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)ccc1[N-]S(C)(=O)=O ZINC000225441602 569996995 /nfs/dbraw/zinc/99/69/95/569996995.db2.gz DEXQBGVFGAEHBN-UXHICEINSA-N -1 3 457.581 3.275 40 0 JGABHM Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)cc1C ZINC000408656709 569997816 /nfs/dbraw/zinc/99/78/16/569997816.db2.gz OBZKTLMHLIYWMT-CQSZACIVSA-N -1 3 478.332 3.285 40 0 JGABHM COc1ccc2c(c1)[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)CC(C)(C)O2 ZINC000225799216 570022381 /nfs/dbraw/zinc/02/23/81/570022381.db2.gz RAFJXXKEWZFPIY-ZDUSSCGKSA-N -1 3 454.574 3.112 40 0 JGABHM CCOC(=O)COc1ccc(NC(=O)C2([N-]S(=O)(=O)Cc3ccc(Cl)cc3F)CC2)cc1 ZINC000225928505 570028070 /nfs/dbraw/zinc/02/80/70/570028070.db2.gz UMGHCPZFACKBLM-UHFFFAOYSA-N -1 3 484.933 3.012 40 0 JGABHM CCS(=O)(=O)[N-]c1ccc(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1 ZINC000225963982 570029928 /nfs/dbraw/zinc/02/99/28/570029928.db2.gz PHCWZGBVWRGVRK-QHCPKHFHSA-N -1 3 479.558 3.172 40 0 JGABHM COc1ccc(C(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)cc1S(=O)(=O)N1CCCCC1 ZINC000226045332 570033916 /nfs/dbraw/zinc/03/39/16/570033916.db2.gz CDBIFTMARRYORN-UHFFFAOYSA-N -1 3 482.562 3.181 40 0 JGABHM COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)CC2)cc1C ZINC000226047507 570034159 /nfs/dbraw/zinc/03/41/59/570034159.db2.gz MNZNFKMUKPZXOQ-UHFFFAOYSA-N -1 3 496.589 3.102 40 0 JGABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)c2)n1 ZINC000226051251 570034476 /nfs/dbraw/zinc/03/44/76/570034476.db2.gz FIASBFBBIYJNRL-UHFFFAOYSA-N -1 3 480.590 3.491 40 0 JGABHM COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3[O-])c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000408753315 570034859 /nfs/dbraw/zinc/03/48/59/570034859.db2.gz NUJYDQAFEKEWGD-WSDUQJHMSA-N -1 3 475.353 3.421 40 0 JGABHM CCOc1cc(CN2CCC[C@@H](Cc3nccnc3-c3ncc[nH]3)C2)ccc1OCC(=O)[O-] ZINC000257296307 570137286 /nfs/dbraw/zinc/13/72/86/570137286.db2.gz RCDYXEXBMZZWTO-KRWDZBQOSA-N -1 3 451.527 3.184 40 0 JGABHM CCOc1cc(CN2CCC[C@H](Cc3cncc(-c4nccn4C)n3)C2)ccc1OCC(=O)[O-] ZINC000257312140 570142202 /nfs/dbraw/zinc/14/22/02/570142202.db2.gz UMQGVQOSXSHKGF-GOSISDBHSA-N -1 3 465.554 3.194 40 0 JGABHM CN(C)c1ccc(N2C(=O)[C@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])cc1 ZINC000409289283 570193320 /nfs/dbraw/zinc/19/33/20/570193320.db2.gz FPTRXFGIHZELHL-SZPZYZBQSA-N -1 3 458.470 3.077 40 0 JGABHM CN(C)c1ccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])cc1 ZINC000409289283 570193322 /nfs/dbraw/zinc/19/33/22/570193322.db2.gz FPTRXFGIHZELHL-SZPZYZBQSA-N -1 3 458.470 3.077 40 0 JGABHM O=C(COc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)NC[C@H]1CCCO1 ZINC000408557263 570198018 /nfs/dbraw/zinc/19/80/18/570198018.db2.gz GCZNJNGXKFRKQR-QGZVFWFLSA-N -1 3 458.458 3.180 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3cccnc3)cc2)cc1Cl ZINC000408561420 570201078 /nfs/dbraw/zinc/20/10/78/570201078.db2.gz SGTOMAFAPOACEB-UHFFFAOYSA-N -1 3 461.927 3.240 40 0 JGABHM O=C(c1ccccc1Br)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1 ZINC000001335000 194093717 /nfs/dbraw/zinc/09/37/17/194093717.db2.gz BZKVWXSGNHNPPL-MRXNPFEDSA-N -1 3 493.365 3.345 40 0 JGABHM O=C(c1cccc(F)c1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000001352136 194099812 /nfs/dbraw/zinc/09/98/12/194099812.db2.gz IFUYPRGBKMHVJR-INIZCTEOSA-N -1 3 466.904 3.375 40 0 JGABHM Cc1ccc(Cn2nnc3c2nc([C@@H]2CCCN(C(=O)c4c(F)cccc4F)C2)[n-]c3=O)cc1 ZINC000001334065 194092990 /nfs/dbraw/zinc/09/29/90/194092990.db2.gz OEAABLVDYOLJLM-MRXNPFEDSA-N -1 3 464.476 3.169 40 0 JGABHM Cc1ccc(Cn2nnc3c2nc([C@H]2CCCN(C(=O)CCc4ccccc4)C2)[n-]c3=O)cc1 ZINC000001334242 194093086 /nfs/dbraw/zinc/09/30/86/194093086.db2.gz LTEPBTJOLSRLDY-NRFANRHFSA-N -1 3 456.550 3.210 40 0 JGABHM C=C(OCC)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)cc1 ZINC000022610099 518654963 /nfs/dbraw/zinc/65/49/63/518654963.db2.gz GVYICGBQTWZJBA-GOSISDBHSA-N -1 3 451.527 3.078 40 0 JGABHM COc1cc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(C)cc2)cc(OC)c1OC ZINC000012291696 522962221 /nfs/dbraw/zinc/96/22/21/522962221.db2.gz ZKMICTNUHTWXHY-CSODHUTKSA-N -1 3 468.428 3.125 40 0 JGABHM COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1OC ZINC000016227363 523958589 /nfs/dbraw/zinc/95/85/89/523958589.db2.gz NCJSLZUVCLPFTJ-UHFFFAOYSA-N -1 3 470.547 3.242 40 0 JGABHM COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCC3=O)cc2)cc1C(=O)N1CCC(C)CC1 ZINC000020456465 525083880 /nfs/dbraw/zinc/08/38/80/525083880.db2.gz QQERPYDMGDFDMX-UHFFFAOYSA-N -1 3 471.579 3.495 40 0 JGABHM Cn1c2[n-]c(Sc3nc4c(c(-c5ccc(Cl)cc5)n3)CCCC4)nc2c(=O)n(C)c1=O ZINC000016363728 527122612 /nfs/dbraw/zinc/12/26/12/527122612.db2.gz SNQNUISEGCKISN-UHFFFAOYSA-N -1 3 454.943 3.101 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3c(Br)cnn3C)cc2)cc1 ZINC000002764680 554333415 /nfs/dbraw/zinc/33/34/15/554333415.db2.gz OUNBGWMXACUXGC-UHFFFAOYSA-N -1 3 465.329 3.244 40 0 JGABHM O=c1[n-]c([C@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)nc2c1nnn2Cc1cccc(Cl)c1 ZINC000013150688 555356339 /nfs/dbraw/zinc/35/63/39/555356339.db2.gz GFVBZIYSUSAEAQ-SFHVURJKSA-N -1 3 498.996 3.338 40 0 JGABHM CCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc([N-]S(C)(=O)=O)cc3)o2)cc1 ZINC000013496174 555411143 /nfs/dbraw/zinc/41/11/43/555411143.db2.gz OPSQNHNRARWILW-UHFFFAOYSA-N -1 3 475.552 3.187 40 0 JGABHM CCOC(=O)CCc1c(C)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[n-]c1=O ZINC000013611320 555534344 /nfs/dbraw/zinc/53/43/44/555534344.db2.gz IXRWLDBQOHOGOL-UHFFFAOYSA-N -1 3 460.578 3.486 40 0 JGABHM Cn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)CC(=O)[O-] ZINC000012602080 556090682 /nfs/dbraw/zinc/09/06/82/556090682.db2.gz SATBGYKKMBWKLF-SXLOBPIMSA-N -1 3 456.562 3.411 40 0 biogenic,in-vitro JGABHM O=C(c1ccco1)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)CC1 ZINC000015987575 556101592 /nfs/dbraw/zinc/10/15/92/556101592.db2.gz SBZWOJOASQLDCF-UHFFFAOYSA-N -1 3 473.320 3.483 40 0 JGABHM Cc1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@@H]4C3=C2[O-])cc1 ZINC000103510449 569835492 /nfs/dbraw/zinc/83/54/92/569835492.db2.gz SMELYNXPSTVKQP-RCTAOEEJSA-N -1 3 475.508 3.470 40 0 JGABHM COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)c2ccccc2O1 ZINC000222684287 569888498 /nfs/dbraw/zinc/88/84/98/569888498.db2.gz GHOSBFPKCDMHDN-HSZRJFAPSA-N -1 3 496.541 3.142 40 0 JGABHM COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)c2ccccc2O1 ZINC000222691300 569888667 /nfs/dbraw/zinc/88/86/67/569888667.db2.gz PCZJOZNNEHMRQJ-HSZRJFAPSA-N -1 3 496.541 3.142 40 0 JGABHM Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(CC(N)=O)cc1 ZINC000222801579 569891454 /nfs/dbraw/zinc/89/14/54/569891454.db2.gz LBJXQZUPNVWWHP-UHFFFAOYSA-N -1 3 487.965 3.495 40 0 JGABHM COc1ccc(OC)c([C@@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1 ZINC000223157228 569901472 /nfs/dbraw/zinc/90/14/72/569901472.db2.gz YCOFPTIUZDSYAY-CYBMUJFWSA-N -1 3 462.553 3.156 40 0 JGABHM COc1ccc(-c2noc(C[N-]S(=O)(=O)Cc3cccc(Br)c3)n2)cc1OC ZINC000223636802 569918610 /nfs/dbraw/zinc/91/86/10/569918610.db2.gz DBWYKQUGSCZXND-UHFFFAOYSA-N -1 3 468.329 3.136 40 0 JGABHM COc1ccc2c(c1)[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c3ccccc3)s1)CC(C)(C)O2 ZINC000224144599 569934360 /nfs/dbraw/zinc/93/43/60/569934360.db2.gz HZNLQYQENAYZGB-MRXNPFEDSA-N -1 3 474.564 3.380 40 0 JGABHM Cc1nccn1-c1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 ZINC000224618230 569951026 /nfs/dbraw/zinc/95/10/26/569951026.db2.gz MPJYRIJOLWLXTJ-UHFFFAOYSA-N -1 3 488.982 3.416 40 0 JGABHM O=C(NC[C@H]1CCCO1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408600350 569968468 /nfs/dbraw/zinc/96/84/68/569968468.db2.gz AGIMGLNNCSVCRJ-SJLPKXTDSA-N -1 3 457.379 3.178 40 0 JGABHM O=C(NC[C@@H]1CCCO1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408600349 569968519 /nfs/dbraw/zinc/96/85/19/569968519.db2.gz AGIMGLNNCSVCRJ-FUHWJXTLSA-N -1 3 457.379 3.178 40 0 JGABHM O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408600345 569968559 /nfs/dbraw/zinc/96/85/59/569968559.db2.gz AGIMGLNNCSVCRJ-AEFFLSMTSA-N -1 3 457.379 3.178 40 0 JGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)N1CCC(Cc2ccccc2)CC1 ZINC000408617824 569976435 /nfs/dbraw/zinc/97/64/35/569976435.db2.gz DJBSOSRZAOMOQN-MRXNPFEDSA-N -1 3 450.988 3.497 40 0 JGABHM CCN1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2Cl)CC1 ZINC000408635689 569986058 /nfs/dbraw/zinc/98/60/58/569986058.db2.gz HHMXZXJZJIZBJH-UHFFFAOYSA-N -1 3 472.394 3.337 40 0 JGABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCCn3ccnc3)c(Cl)c2)cc1 ZINC000408636108 569986456 /nfs/dbraw/zinc/98/64/56/569986456.db2.gz LHDOPUWYMSDYJZ-UHFFFAOYSA-N -1 3 492.985 3.321 40 0 JGABHM CCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)cc1 ZINC000408650534 569993739 /nfs/dbraw/zinc/99/37/39/569993739.db2.gz BJTAEMIHJCSYNU-AWEZNQCLSA-N -1 3 478.332 3.231 40 0 JGABHM COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2C)ccc1[N-]S(C)(=O)=O ZINC000225421386 569996040 /nfs/dbraw/zinc/99/60/40/569996040.db2.gz JPHUHWQNFFJJAQ-NHCUHLMSSA-N -1 3 471.608 3.286 40 0 JGABHM Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)c(C)c1 ZINC000408663507 570002409 /nfs/dbraw/zinc/00/24/09/570002409.db2.gz YMAIKMXVUBJRGC-CQSZACIVSA-N -1 3 478.332 3.285 40 0 JGABHM CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000408663634 570002517 /nfs/dbraw/zinc/00/25/17/570002517.db2.gz AUJNQOHQCOYPJG-CYBMUJFWSA-N -1 3 494.331 3.067 40 0 JGABHM CCOc1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1OCC ZINC000225690000 570014921 /nfs/dbraw/zinc/01/49/21/570014921.db2.gz CRBGKQBIUUPVCC-UHFFFAOYSA-N -1 3 462.553 3.066 40 0 JGABHM CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)ccc1OC ZINC000226046065 570034070 /nfs/dbraw/zinc/03/40/70/570034070.db2.gz OCDIRRAHWCEVGY-UHFFFAOYSA-N -1 3 470.551 3.037 40 0 JGABHM CCN(CC(=O)Nc1cccc(-c2nc(C)cc(=O)[n-]2)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000226058457 570034988 /nfs/dbraw/zinc/03/49/88/570034988.db2.gz GCCBVHGPAPDWPT-UHFFFAOYSA-N -1 3 490.969 3.057 40 0 JGABHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c([O-])c(OC)c3)c(=O)n2[C@H]1c1cccs1 ZINC000408770472 570038728 /nfs/dbraw/zinc/03/87/28/570038728.db2.gz XXXADPVPKUKMFV-FJJYYWMZSA-N -1 3 490.990 3.227 40 0 JGABHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3[O-])c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000408772131 570039179 /nfs/dbraw/zinc/03/91/79/570039179.db2.gz DGZYYAFKDJWCIQ-OLROSQPISA-N -1 3 472.925 3.296 40 0 JGABHM C[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000408924313 570078189 /nfs/dbraw/zinc/07/81/89/570078189.db2.gz GRDYHHFWLPEKCR-INIZCTEOSA-N -1 3 491.566 3.420 40 0 JGABHM O=C(CN1C(=O)N/C(=C\c2ccc([O-])c(I)c2)C1=O)Nc1ccc(Cl)cc1 ZINC000408962366 570086342 /nfs/dbraw/zinc/08/63/42/570086342.db2.gz HUNZEKQOHXZFDK-ZSOIEALJSA-N -1 3 497.676 3.182 40 0 JGABHM CN1CCC(C(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)[O-])[C@@H]2C3)CC1 ZINC000257289659 570135487 /nfs/dbraw/zinc/13/54/87/570135487.db2.gz PZQWFKDVDDHOTM-UFOFSCLASA-N -1 3 456.583 3.483 40 0 JGABHM O=C(Cn1cc(C=C2SC(=O)[N-]C2=O)c2cc(Br)ccc21)NC[C@H]1CCCO1 ZINC000409135676 570142292 /nfs/dbraw/zinc/14/22/92/570142292.db2.gz RQPQGWIFQPPPMN-LLYLVAKQSA-N -1 3 464.341 3.023 40 0 JGABHM CC(C)(C)Oc1ccc(C[C@H](NC2(CNC(=O)OCc3ccccc3)COC2)C(=O)[O-])cc1 ZINC000306145844 570178870 /nfs/dbraw/zinc/17/88/70/570178870.db2.gz SEDUNMKRDAIQDR-NRFANRHFSA-N -1 3 456.539 3.145 40 0 JGABHM CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(I)c1[O-] ZINC000409250998 570185728 /nfs/dbraw/zinc/18/57/28/570185728.db2.gz ZITWHQPRUNNVIJ-UKTHLTGXSA-N -1 3 463.293 3.468 40 0 JGABHM COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)CC1 ZINC000408534497 570189497 /nfs/dbraw/zinc/18/94/97/570189497.db2.gz SPHYCVQZBJVUPL-UHFFFAOYSA-N -1 3 499.564 3.363 40 0 JGABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)NCc1ccc2c(c1)OCO2 ZINC000408535084 570189800 /nfs/dbraw/zinc/18/98/00/570189800.db2.gz UNIKCAQDODFTJU-UHFFFAOYSA-N -1 3 458.467 3.050 40 0 JGABHM NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2Cl)cc1 ZINC000408560073 570200229 /nfs/dbraw/zinc/20/02/29/570200229.db2.gz BTVTUYWYVRWYCW-UHFFFAOYSA-N -1 3 477.901 3.396 40 0 JGABHM CCOCCCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(Cl)c2)cc1 ZINC000408561833 570201418 /nfs/dbraw/zinc/20/14/18/570201418.db2.gz VULFBGUXMNPOCY-UHFFFAOYSA-N -1 3 456.948 3.071 40 0 JGABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1Cl)NCCCn1ccnc1 ZINC000408590439 570208981 /nfs/dbraw/zinc/20/89/81/570208981.db2.gz HGPBUCPUXIBORD-UHFFFAOYSA-N -1 3 466.922 3.062 40 0 JGABHM COc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[n-]3)CC2)cc1 ZINC000001352184 194099601 /nfs/dbraw/zinc/09/96/01/194099601.db2.gz KCAQQQQZRODZFS-UHFFFAOYSA-N -1 3 472.549 3.208 40 0 JGABHM O=C(c1ccc(F)cc1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000001352143 194099639 /nfs/dbraw/zinc/09/96/39/194099639.db2.gz VGFVVKBZEPAGJE-INIZCTEOSA-N -1 3 466.904 3.375 40 0 JGABHM O=C(Cc1ccccc1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000001352123 194099690 /nfs/dbraw/zinc/09/96/90/194099690.db2.gz NKNUHJRDFCTELD-SFHVURJKSA-N -1 3 462.941 3.165 40 0 JGABHM COc1ccccc1C(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3cc(C)ccc3C)c(=O)[n-]2)C1 ZINC000001333986 194092730 /nfs/dbraw/zinc/09/27/30/194092730.db2.gz JOKIPNBDWJBSSD-GOSISDBHSA-N -1 3 472.549 3.208 40 0 JGABHM Cc1ccc(Cn2nnc3c2nc([C@@H]2CCCN(C(=O)CCc4ccccc4)C2)[n-]c3=O)cc1 ZINC000001334245 194092912 /nfs/dbraw/zinc/09/29/12/194092912.db2.gz LTEPBTJOLSRLDY-OAQYLSRUSA-N -1 3 456.550 3.210 40 0 JGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-]Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000020768679 195223517 /nfs/dbraw/zinc/22/35/17/195223517.db2.gz BCLLMKLZKZKYQS-UHFFFAOYSA-N -1 3 458.989 3.002 40 0 JGABHM CN([C@@H]1CCCC[C@H]1O)S(=O)(=O)c1nnc([N-]C(=O)c2ccc(Cl)cc2Cl)s1 ZINC000224864204 195470022 /nfs/dbraw/zinc/47/00/22/195470022.db2.gz BSSBENQHHXHWLF-CHWSQXEVSA-N -1 3 465.384 3.021 40 0 JGABHM CCCS(=O)(=O)N1CCC[C@H](c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)C1 ZINC000006161935 520524440 /nfs/dbraw/zinc/52/44/40/520524440.db2.gz XJEFZQSHWILITQ-LBPRGKRZSA-N -1 3 485.397 3.201 40 0 JGABHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(Cl)c1 ZINC000020487899 525218845 /nfs/dbraw/zinc/21/88/45/525218845.db2.gz FTTWWVBXSYGPKB-UHFFFAOYSA-N -1 3 471.988 3.138 40 0 JGABHM O=c1[n-]c(=O)n([C@H]2C[C@@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1F ZINC000005080663 554486340 /nfs/dbraw/zinc/48/63/40/554486340.db2.gz LKGMYKHRZLPJRT-DSNGMDLFSA-N -1 3 488.515 3.333 40 0 JGABHM Cc1ccc(Cn2nnc3c2nc([C@@H]2CCCN(C(=O)Nc4ccc(F)cc4)C2)[n-]c3=O)cc1 ZINC000006529834 554548915 /nfs/dbraw/zinc/54/89/15/554548915.db2.gz JBZKMUABWHPCKB-QGZVFWFLSA-N -1 3 461.501 3.422 40 0 JGABHM CCCc1nc2sc3c(c2c(SCC(=O)Nc2c(C)[nH]c(=O)[n-]c2=O)n1)CC[C@H](C)C3 ZINC000013510589 555482586 /nfs/dbraw/zinc/48/25/86/555482586.db2.gz CNWIGNUTIBJQHH-JTQLQIEISA-N -1 3 459.597 3.184 40 0 JGABHM CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)S(C)(=O)=O ZINC000019856945 555518234 /nfs/dbraw/zinc/51/82/34/555518234.db2.gz PZWBJBQKBITVLC-UHFFFAOYSA-N -1 3 477.539 3.275 40 0 JGABHM COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1cnc(-c2ccc(Cl)cc2)[n-]c1=O ZINC000019937709 555554266 /nfs/dbraw/zinc/55/42/66/555554266.db2.gz BLKJQMWDZVLQOK-UHFFFAOYSA-N -1 3 457.870 3.075 40 0 JGABHM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]CCc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000022227914 555886768 /nfs/dbraw/zinc/88/67/68/555886768.db2.gz GSFVMBCQKQWDDE-UHFFFAOYSA-N -1 3 473.016 3.044 40 0 JGABHM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Cl)c(C)c1 ZINC000022822171 555955450 /nfs/dbraw/zinc/95/54/50/555955450.db2.gz XWCNHDAZFROUBT-UHFFFAOYSA-N -1 3 479.046 3.125 40 0 JGABHM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Cl)cc1C ZINC000022934975 555987977 /nfs/dbraw/zinc/98/79/77/555987977.db2.gz ANEAAZWQSHDZJH-UHFFFAOYSA-N -1 3 479.046 3.125 40 0 JGABHM COc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[n-]3)CC2)c(OC)c1 ZINC000013083120 556278669 /nfs/dbraw/zinc/27/86/69/556278669.db2.gz NEZIYJQHNSYCFE-UHFFFAOYSA-N -1 3 488.548 3.321 40 0 JGABHM O=C(CCc1ccccc1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1 ZINC000013083494 556279966 /nfs/dbraw/zinc/27/99/66/556279966.db2.gz APHGIJCLSMQRRZ-LJQANCHMSA-N -1 3 460.513 3.453 40 0 JGABHM O=C(c1c(F)cccc1F)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1 ZINC000013083683 556280749 /nfs/dbraw/zinc/28/07/49/556280749.db2.gz BJSTXOQSPUUNMB-HNNXBMFYSA-N -1 3 450.449 3.273 40 0 JGABHM CCOC(=O)N1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(Cl)c2)CC1 ZINC000030847452 556376208 /nfs/dbraw/zinc/37/62/08/556376208.db2.gz JHQKNYGAIZYQRZ-UHFFFAOYSA-N -1 3 465.959 3.364 40 0 JGABHM CCOC(=O)N1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(Cl)c2)CC1 ZINC000030868076 556383734 /nfs/dbraw/zinc/38/37/34/556383734.db2.gz AVYLUGGUASOGAL-UHFFFAOYSA-N -1 3 451.932 3.055 40 0 JGABHM CC(C)(O)[C@H](O)Cc1c(=O)c2c([O-])c(-c3ccc(O)cc3O)coc-2c2c1OC(C)(C)C=C2 ZINC000225460847 560043420 /nfs/dbraw/zinc/04/34/20/560043420.db2.gz RQWHAEALNYLBCR-GOSISDBHSA-N -1 3 454.475 3.435 40 0 biogenic,in-vitro JGABHM CC(C)(O)[C@@H](O)Cc1c(=O)c2c([O-])c(-c3ccc(O)cc3O)coc-2c2c1OC(C)(C)C=C2 ZINC000225460814 560043444 /nfs/dbraw/zinc/04/34/44/560043444.db2.gz RQWHAEALNYLBCR-SFHVURJKSA-N -1 3 454.475 3.435 40 0 biogenic,in-vitro JGABHM COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1cc(Cl)ccc1OC)CC(=O)N2 ZINC000040400158 569827341 /nfs/dbraw/zinc/82/73/41/569827341.db2.gz RCGYPCKMRVYMMZ-GFCCVEGCSA-N -1 3 469.885 3.249 40 0 JGABHM Cc1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@H]4C3=C2[O-])cc1 ZINC000103510446 569835413 /nfs/dbraw/zinc/83/54/13/569835413.db2.gz SMELYNXPSTVKQP-JBXUNAHCSA-N -1 3 475.508 3.470 40 0 JGABHM CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000103769454 569837870 /nfs/dbraw/zinc/83/78/70/569837870.db2.gz SHMSXFRUEVVGKA-NVXWUHKLSA-N -1 3 476.714 3.400 40 0 JGABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)c2)n1 ZINC000107669258 569857014 /nfs/dbraw/zinc/85/70/14/569857014.db2.gz MTZRKHZKKYGUCI-KRWDZBQOSA-N -1 3 486.981 3.438 40 0 JGABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)cc2)cc1C ZINC000222681409 569888447 /nfs/dbraw/zinc/88/84/47/569888447.db2.gz VUCWVPFPUYMCLA-UHFFFAOYSA-N -1 3 467.547 3.150 40 0 JGABHM CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000222709021 569889192 /nfs/dbraw/zinc/88/91/92/569889192.db2.gz VEYZRFHVIQDPEL-SFHVURJKSA-N -1 3 499.564 3.169 40 0 JGABHM COc1ccc([C@@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 ZINC000224040774 569931556 /nfs/dbraw/zinc/93/15/56/569931556.db2.gz BACQEIZUFAYHRO-LLVKDONJSA-N -1 3 452.945 3.492 40 0 JGABHM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(OC3CCN(C)CC3)cc2)s1 ZINC000224327934 569940813 /nfs/dbraw/zinc/94/08/13/569940813.db2.gz RWFXNLDQNJAVQH-UHFFFAOYSA-N -1 3 487.607 3.373 40 0 JGABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1)NCCCn1ccnc1 ZINC000408595005 569965900 /nfs/dbraw/zinc/96/59/00/569965900.db2.gz RPUQHVXOZDJRLN-UHFFFAOYSA-N -1 3 493.383 3.032 40 0 JGABHM CSc1ccc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)cc2)cc1C(=O)N1CCCC1 ZINC000225002510 569968508 /nfs/dbraw/zinc/96/85/08/569968508.db2.gz GIQOCACRUAUNPM-UHFFFAOYSA-N -1 3 461.609 3.282 40 0 JGABHM CCOCCCNC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408605902 569970979 /nfs/dbraw/zinc/97/09/79/569970979.db2.gz NVOJZDPQLXUEFU-SFHVURJKSA-N -1 3 459.395 3.426 40 0 JGABHM C[C@H](Oc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)C(=O)N1CCOCC1 ZINC000408606374 569971112 /nfs/dbraw/zinc/97/11/12/569971112.db2.gz PBVLUKAFYDRCLT-AWEZNQCLSA-N -1 3 458.458 3.132 40 0 JGABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC[C@H]3CCCO3)c(Cl)c2)cc1 ZINC000408635867 569986213 /nfs/dbraw/zinc/98/62/13/569986213.db2.gz IQVUHDNGPWYCGV-QGZVFWFLSA-N -1 3 468.959 3.214 40 0 JGABHM COc1ccc(OC)c([C@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1 ZINC000225257701 569986370 /nfs/dbraw/zinc/98/63/70/569986370.db2.gz NJOQVTOSIDGNMA-ZDUSSCGKSA-N -1 3 462.553 3.156 40 0 JGABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N[C@H](C)COC)c(Cl)c2)cc1 ZINC000408636876 569987046 /nfs/dbraw/zinc/98/70/46/569987046.db2.gz VHSKAJBRPAPWJE-CQSZACIVSA-N -1 3 456.948 3.069 40 0 JGABHM Cc1cccc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000408654594 569996320 /nfs/dbraw/zinc/99/63/20/569996320.db2.gz KLLNVTQETJMZGP-CQSZACIVSA-N -1 3 478.332 3.285 40 0 JGABHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1)Nc1cccc(Cl)c1 ZINC000408655165 569996689 /nfs/dbraw/zinc/99/66/89/569996689.db2.gz LCYCERFVEWKFCS-LLVKDONJSA-N -1 3 484.723 3.322 40 0 JGABHM CC[C@H]1CCCCN1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 ZINC000225444276 569997090 /nfs/dbraw/zinc/99/70/90/569997090.db2.gz GAZFBQLSIJJYIX-KRWDZBQOSA-N -1 3 451.618 3.032 40 0 JGABHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1ccc(Cl)cc1Cl ZINC000408658870 569999243 /nfs/dbraw/zinc/99/92/43/569999243.db2.gz RRYXMWNRSLPXRQ-NSHDSACASA-N -1 3 484.723 3.322 40 0 JGABHM COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)[N-]c1nnc(SC(C)C)s1 ZINC000225488499 569999356 /nfs/dbraw/zinc/99/93/56/569999356.db2.gz ZFIHBCAXDTWZNI-UHFFFAOYSA-N -1 3 456.615 3.474 40 0 JGABHM CCCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)s1 ZINC000225577975 570006968 /nfs/dbraw/zinc/00/69/68/570006968.db2.gz RXEBBENHELIZSY-UHFFFAOYSA-N -1 3 456.615 3.476 40 0 JGABHM CC[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(OC)c(OC)c1 ZINC000225580818 570007190 /nfs/dbraw/zinc/00/71/90/570007190.db2.gz LEUMAJWBCHBBLW-OAHLLOKOSA-N -1 3 462.553 3.237 40 0 JGABHM CC[C@H]1CCCCN1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 ZINC000225842130 570024283 /nfs/dbraw/zinc/02/42/83/570024283.db2.gz FUDBGHLTVZNYSW-INIZCTEOSA-N -1 3 451.618 3.032 40 0 JGABHM CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(Br)cc3)c([O-])c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238923678 570047798 /nfs/dbraw/zinc/04/77/98/570047798.db2.gz PHGHKHVDCGNPQE-NIDMROIKSA-N -1 3 637.432 3.042 40 0 JGABHM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)c1ccccc1F ZINC000408920626 570077020 /nfs/dbraw/zinc/07/70/20/570077020.db2.gz KSFGOKBGBWZMRU-UHFFFAOYSA-N -1 3 495.529 3.170 40 0 JGABHM C[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000408924318 570078195 /nfs/dbraw/zinc/07/81/95/570078195.db2.gz GRDYHHFWLPEKCR-MRXNPFEDSA-N -1 3 491.566 3.420 40 0 JGABHM Cc1cc(=O)[n-]c(NC(=O)CN2CCC3(CC2)CO[C@@H]2c4cccc(O)c4OC(C)(C)[C@H]2C3)n1 ZINC000257228612 570116732 /nfs/dbraw/zinc/11/67/32/570116732.db2.gz FUODIVIBQIPGAO-LAUBAEHRSA-N -1 3 468.554 3.166 40 0 JGABHM CN(C)CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3CN(C(=O)CCCC(=O)[O-])CC[C@H]3O[C@@H]21 ZINC000257238773 570119737 /nfs/dbraw/zinc/11/97/37/570119737.db2.gz HMMDALUFBUSHLF-JSAFQYNZSA-N -1 3 474.598 3.348 40 0 JGABHM CCOc1cc(CN2CCC[C@H](Cc3nccnc3-c3ncc[nH]3)C2)ccc1OCC(=O)[O-] ZINC000257296308 570137262 /nfs/dbraw/zinc/13/72/62/570137262.db2.gz RCDYXEXBMZZWTO-QGZVFWFLSA-N -1 3 451.527 3.184 40 0 JGABHM O=C([O-])CCCC(=O)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1N1CCC(Cc2ccccc2)CC1 ZINC000257300863 570138661 /nfs/dbraw/zinc/13/86/61/570138661.db2.gz RVZBFUQZFUDKCV-OHIQVNEGSA-N -1 3 498.595 3.401 40 0 JGABHM O=C([O-])CCC(=O)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1N1CCC(Cc2ccccc2)CC1 ZINC000257309560 570141244 /nfs/dbraw/zinc/14/12/44/570141244.db2.gz UBKJEIIEQFUFBS-PHPOKGTFSA-N -1 3 484.568 3.011 40 0 JGABHM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)c1cccc(F)c1 ZINC000409179306 570158308 /nfs/dbraw/zinc/15/83/08/570158308.db2.gz LTSJDRSMXGGCKI-UHFFFAOYSA-N -1 3 495.529 3.170 40 0 JGABHM CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2Cl)CC1 ZINC000408593210 570209700 /nfs/dbraw/zinc/20/97/00/570209700.db2.gz PQIQOJAQBKPUHE-UHFFFAOYSA-N -1 3 498.960 3.460 40 0 JGABHM O=C(NC1CCCCC1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000001334810 194093395 /nfs/dbraw/zinc/09/33/95/194093395.db2.gz JWMZGARGSJIOHI-MRXNPFEDSA-N -1 3 469.977 3.438 40 0 JGABHM CCOC(=O)[C@@]([N-]S(=O)(=O)c1ccc(C)cc1)(C(F)(F)F)P(=O)(OCC)OCC ZINC000002569224 521175635 /nfs/dbraw/zinc/17/56/35/521175635.db2.gz ISMJQLJMYXYGJF-HNNXBMFYSA-N -1 3 461.395 3.361 40 0 JGABHM COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCC3=O)cc2)cc1C(=O)N1CCCCC1 ZINC000044848736 525082998 /nfs/dbraw/zinc/08/29/98/525082998.db2.gz KWKPFKHZZMEELC-UHFFFAOYSA-N -1 3 457.552 3.249 40 0 JGABHM O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2=C([O-])N1c1ccccc1F ZINC000009111313 554898760 /nfs/dbraw/zinc/89/87/60/554898760.db2.gz FHZFSVQHORGVGB-KIHHCIJBSA-N -1 3 479.471 3.301 40 0 JGABHM N=C(Nc1cccc(Cl)c1)Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[n-]1 ZINC000009287043 555060481 /nfs/dbraw/zinc/06/04/81/555060481.db2.gz XMMGOWYJEDMODQ-UHFFFAOYSA-N -1 3 453.919 3.150 40 0 JGABHM N=C(Nc1ccc(Cl)cc1)Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[n-]1 ZINC000009287024 555060502 /nfs/dbraw/zinc/06/05/02/555060502.db2.gz GJZPICYLGUPLMS-UHFFFAOYSA-N -1 3 453.919 3.150 40 0 JGABHM COC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(O)c(OC)c2)cc1 ZINC000009332352 555101726 /nfs/dbraw/zinc/10/17/26/555101726.db2.gz WASNZCDMELQKKI-VABKMULXSA-N -1 3 474.469 3.239 40 0 JGABHM CC(=O)Nc1cc(NC(=O)CSc2nnc(-c3ccc([N-]S(C)(=O)=O)cc3)o2)ccc1C ZINC000013496188 555411243 /nfs/dbraw/zinc/41/12/43/555411243.db2.gz PYRSCTAKERYVJH-UHFFFAOYSA-N -1 3 475.552 3.106 40 0 JGABHM COC(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(Cl)c2)CC1 ZINC000020045664 555616615 /nfs/dbraw/zinc/61/66/15/555616615.db2.gz FCXDHWNIYDNOFR-UHFFFAOYSA-N -1 3 450.944 3.474 40 0 JGABHM CC(C)NS(=O)(=O)c1ccc(CC[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000022227816 555886746 /nfs/dbraw/zinc/88/67/46/555886746.db2.gz QUKWVTYDJFFDOM-UHFFFAOYSA-N -1 3 451.397 3.201 40 0 JGABHM CCOc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4)c(=O)[n-]3)CC2)cc1 ZINC000013083261 556279482 /nfs/dbraw/zinc/27/94/82/556279482.db2.gz GCLPTKSJQNZJGS-UHFFFAOYSA-N -1 3 458.522 3.394 40 0 JGABHM COc1cccc(OC)c1C(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1 ZINC000013083736 556280663 /nfs/dbraw/zinc/28/06/63/556280663.db2.gz LAOORRVBGGITMA-KRWDZBQOSA-N -1 3 474.521 3.012 40 0 JGABHM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)CCN3CCc4ccccc4C3)cc2)s1 ZINC000054360558 569590035 /nfs/dbraw/zinc/59/00/35/569590035.db2.gz ZQMRQSSEFBEOTL-UHFFFAOYSA-N -1 3 471.608 3.288 40 0 JGABHM COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)cc1 ZINC000034705843 569649495 /nfs/dbraw/zinc/64/94/95/569649495.db2.gz IJQQUPGCVLPSHO-UHFFFAOYSA-N -1 3 456.520 3.200 40 0 JGABHM O=C([O-])[C@@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1ccc(Br)cc1 ZINC000071980634 569699409 /nfs/dbraw/zinc/69/94/09/569699409.db2.gz IGAGWNLXOOCWTL-IBGZPJMESA-N -1 3 459.340 3.367 40 0 JGABHM COCc1nn2c(ncc3c2ccn([N-]C(=O)c2cccnc2)c3=O)c1-c1ccc(Cl)cc1 ZINC000040397879 569825852 /nfs/dbraw/zinc/82/58/52/569825852.db2.gz JWURAUDNWMBTKJ-UHFFFAOYSA-N -1 3 460.881 3.290 40 0 JGABHM CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[n-]c(=O)c32)cc1 ZINC000040399361 569826585 /nfs/dbraw/zinc/82/65/85/569826585.db2.gz IXDXMJHEAJJQGI-MRXNPFEDSA-N -1 3 466.885 3.190 40 0 JGABHM CC(C)n1[n-]ccc1=NC(=O)[C@H](C)Sc1nc2scc(-c3ccccc3)c2c(=O)n1N ZINC000103390715 569834833 /nfs/dbraw/zinc/83/48/33/569834833.db2.gz PTEQNBOBCZDZDQ-XHWZUGJASA-N -1 3 454.581 3.157 40 0 JGABHM NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1 ZINC000107540219 569856517 /nfs/dbraw/zinc/85/65/17/569856517.db2.gz QYCOTYXYADAIHR-UHFFFAOYSA-N -1 3 459.911 3.257 40 0 JGABHM C[C@H]1CCCN(CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)C1 ZINC000223877066 569925925 /nfs/dbraw/zinc/92/59/25/569925925.db2.gz WQPFDDVIXQFSQU-LBPRGKRZSA-N -1 3 492.454 3.498 40 0 JGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)Nc1ccc(I)cc1 ZINC000408611336 569972773 /nfs/dbraw/zinc/97/27/73/569972773.db2.gz VWOHOMSOOOBJIK-SNVBAGLBSA-N -1 3 494.738 3.259 40 0 JGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000408621570 569978440 /nfs/dbraw/zinc/97/84/40/569978440.db2.gz LOGIXKIROWCYDS-AWEZNQCLSA-N -1 3 472.394 3.018 40 0 JGABHM CCOCCCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)cc1Cl ZINC000408636665 569986907 /nfs/dbraw/zinc/98/69/07/569986907.db2.gz SGYWAVCCGMNMGO-UHFFFAOYSA-N -1 3 456.948 3.071 40 0 JGABHM COc1ccccc1[C@H](C)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000225427277 569996360 /nfs/dbraw/zinc/99/63/60/569996360.db2.gz DXGWJHJJKFAYIS-NSHDSACASA-N -1 3 452.945 3.492 40 0 JGABHM COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)[nH]2)ccc1[N-]S(C)(=O)=O ZINC000225441633 569996953 /nfs/dbraw/zinc/99/69/53/569996953.db2.gz DEXQBGVFGAEHBN-VQTJNVASSA-N -1 3 457.581 3.275 40 0 JGABHM CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000408659436 569999657 /nfs/dbraw/zinc/99/96/57/569999657.db2.gz SJJZGXNVAUMUTA-AWEZNQCLSA-N -1 3 478.332 3.231 40 0 JGABHM CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2C)CC1 ZINC000408674673 570009330 /nfs/dbraw/zinc/00/93/30/570009330.db2.gz BDMJXWRVVOXSAG-UHFFFAOYSA-N -1 3 495.985 3.129 40 0 JGABHM Cc1nccn1-c1ccccc1C[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000225664982 570013377 /nfs/dbraw/zinc/01/33/77/570013377.db2.gz AMPVTIDZGOHBBV-UHFFFAOYSA-N -1 3 488.982 3.416 40 0 JGABHM COc1ccc2c(c1)[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)CC(C)(C)O2 ZINC000225799238 570022404 /nfs/dbraw/zinc/02/24/04/570022404.db2.gz RAFJXXKEWZFPIY-CYBMUJFWSA-N -1 3 454.574 3.112 40 0 JGABHM O=c1/c(=C/c2cc(Br)ccc2[O-])sc2nc3cc(Br)cnc3n12 ZINC000408721127 570026675 /nfs/dbraw/zinc/02/66/75/570026675.db2.gz LANKMNLZXIAGBI-QCDXTXTGSA-N -1 3 453.115 3.083 40 0 JGABHM CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)CC2)cc1 ZINC000226047761 570034152 /nfs/dbraw/zinc/03/41/52/570034152.db2.gz HKOWNXJGFWZPIA-UHFFFAOYSA-N -1 3 496.589 3.183 40 0 JGABHM COc1ccc(C(=O)N2CCC(C(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)CC2)cc1OC ZINC000226095487 570037195 /nfs/dbraw/zinc/03/71/95/570037195.db2.gz PHNDEJSMUVKJEY-UHFFFAOYSA-N -1 3 476.533 3.253 40 0 JGABHM CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(Br)cc3)c([O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238923676 570047894 /nfs/dbraw/zinc/04/78/94/570047894.db2.gz PHGHKHVDCGNPQE-JKFQQTEHSA-N -1 3 637.432 3.042 40 0 JGABHM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)c1ccccc1 ZINC000408924344 570078137 /nfs/dbraw/zinc/07/81/37/570078137.db2.gz GYXAGIXIDAROPO-UHFFFAOYSA-N -1 3 477.539 3.031 40 0 JGABHM CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc(Cl)c([O-])c(OC)c3)sc2=N1 ZINC000409033219 570106142 /nfs/dbraw/zinc/10/61/42/570106142.db2.gz OAHOPZJENFGKSM-JKALPCAWSA-N -1 3 484.961 3.166 40 0 JGABHM CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3cc(Cl)ccc3[O-])sc2=N1 ZINC000409038445 570106977 /nfs/dbraw/zinc/10/69/77/570106977.db2.gz OYOXHJOSICMMGV-SQWSFHKJSA-N -1 3 454.935 3.157 40 0 JGABHM CCOc1cc(CN2CCC[C@@H](Cc3cncc(-c4ncc[nH]4)n3)C2)ccc1OCC(=O)[O-] ZINC000257243040 570121015 /nfs/dbraw/zinc/12/10/15/570121015.db2.gz IFGSMZNVZNCGSH-KRWDZBQOSA-N -1 3 451.527 3.184 40 0 JGABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1)NCc1ccncc1 ZINC000408556040 570197186 /nfs/dbraw/zinc/19/71/86/570197186.db2.gz BYMOIMOKJBSDHQ-UHFFFAOYSA-N -1 3 476.352 3.340 40 0 JGABHM O=C(c1ccc(F)cc1)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000001352149 194099758 /nfs/dbraw/zinc/09/97/58/194099758.db2.gz VGFVVKBZEPAGJE-MRXNPFEDSA-N -1 3 466.904 3.375 40 0 JGABHM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3[O-])c(=O)n2[C@@H]1c1ccccc1 ZINC000016682402 520481773 /nfs/dbraw/zinc/48/17/73/520481773.db2.gz ROYMRAVJTHZLMO-VOMPUTFMSA-N -1 3 499.386 3.266 40 0 JGABHM O=C([O-])C[C@@H]1CCN(C(=O)C2CCC2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000020463353 527628729 /nfs/dbraw/zinc/62/87/29/527628729.db2.gz RNDDBRGUZCOEFS-PMACEKPBSA-N -1 3 468.598 3.096 40 0 biogenic,in-vitro JGABHM COC(=O)c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(O)c(OC)c2)cc1 ZINC000009332350 555101799 /nfs/dbraw/zinc/10/17/99/555101799.db2.gz WASNZCDMELQKKI-ZLNRFVROSA-N -1 3 474.469 3.239 40 0 JGABHM O=C(c1cccs1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000013150682 555356272 /nfs/dbraw/zinc/35/62/72/555356272.db2.gz VDWFQACKLITVJG-AWEZNQCLSA-N -1 3 454.943 3.298 40 0 JGABHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1Cl ZINC000019931482 555548777 /nfs/dbraw/zinc/54/87/77/555548777.db2.gz HXOPPYCUNNIACR-UHFFFAOYSA-N -1 3 458.927 3.289 40 0 JGABHM CCN1CCN(C(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000022246437 555896472 /nfs/dbraw/zinc/89/64/72/555896472.db2.gz OQYCDBAKPVMWJD-IBGZPJMESA-N -1 3 470.422 3.047 40 0 JGABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc2c1nnn2Cc1cccc(Cl)c1 ZINC000015987589 556101557 /nfs/dbraw/zinc/10/15/57/556101557.db2.gz RSADNWJTDKSESK-UHFFFAOYSA-N -1 3 484.969 3.197 40 0 JGABHM COC(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)c1 ZINC000026117765 556247239 /nfs/dbraw/zinc/24/72/39/556247239.db2.gz CHHBVYHQAMDUOO-UHFFFAOYSA-N -1 3 484.983 3.122 40 0 JGABHM O=C(CCc1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)CC1 ZINC000013083155 556279077 /nfs/dbraw/zinc/27/90/77/556279077.db2.gz YLCYNQWONOPXGR-UHFFFAOYSA-N -1 3 460.513 3.453 40 0 JGABHM COc1cccc(OC)c1C(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1 ZINC000013083734 556280672 /nfs/dbraw/zinc/28/06/72/556280672.db2.gz LAOORRVBGGITMA-QGZVFWFLSA-N -1 3 474.521 3.012 40 0 JGABHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc2)c1 ZINC000035377664 569685209 /nfs/dbraw/zinc/68/52/09/569685209.db2.gz OZSWMKDWIQNJEN-UHFFFAOYSA-N -1 3 453.520 3.221 40 0 JGABHM O=C([O-])[C@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1ccccc1Br ZINC000071980647 569699369 /nfs/dbraw/zinc/69/93/69/569699369.db2.gz RIWGPCQYAXODQH-LJQANCHMSA-N -1 3 459.340 3.367 40 0 JGABHM COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102707973 569816872 /nfs/dbraw/zinc/81/68/72/569816872.db2.gz RMGGVRKIYNZARK-BHIFYINESA-N -1 3 460.442 3.150 40 0 JGABHM C=C(OCC)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)cc1 ZINC000040389023 569824778 /nfs/dbraw/zinc/82/47/78/569824778.db2.gz YYTSMKUZDQXSLX-KBXCAEBGSA-N -1 3 451.527 3.220 40 0 JGABHM COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2cc(Cl)ccc2OC)CC(=O)N3)cc1 ZINC000040399961 569827226 /nfs/dbraw/zinc/82/72/26/569827226.db2.gz KXAKWBPRKUVVAG-AWEZNQCLSA-N -1 3 469.885 3.249 40 0 JGABHM O=C(c1cc(S(=O)(=O)[N-]c2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1 ZINC000113741875 569862002 /nfs/dbraw/zinc/86/20/02/569862002.db2.gz AGPIHNZOZNKRGT-CYBMUJFWSA-N -1 3 455.914 3.339 40 0 in-vitro JGABHM COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2C)c2ccccc2O1 ZINC000222797790 569891342 /nfs/dbraw/zinc/89/13/42/569891342.db2.gz BTZQWJJQWHNKSF-HSZRJFAPSA-N -1 3 496.541 3.142 40 0 JGABHM Cc1ccc(-c2nnc([N-]C(=O)c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)s2)cc1 ZINC000224026026 569931044 /nfs/dbraw/zinc/93/10/44/569931044.db2.gz KCENOYKWDIRPOW-UHFFFAOYSA-N -1 3 492.026 3.355 40 0 JGABHM O=S(=O)([N-]CCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(Cl)ccc1Cl ZINC000224301621 569939796 /nfs/dbraw/zinc/93/97/96/569939796.db2.gz KTKHJAKWMGUSED-UHFFFAOYSA-N -1 3 479.407 3.135 40 0 JGABHM CCOc1cc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)ccc1OC ZINC000224822996 569959245 /nfs/dbraw/zinc/95/92/45/569959245.db2.gz OPIUUBGLJWZQFZ-UHFFFAOYSA-N -1 3 482.971 3.330 40 0 JGABHM O=C(NCCCn1ccnc1)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408600586 569968693 /nfs/dbraw/zinc/96/86/93/569968693.db2.gz BBWZKDXQGOLZQM-IBGZPJMESA-N -1 3 481.405 3.286 40 0 JGABHM CCOCCCNC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408605901 569970994 /nfs/dbraw/zinc/97/09/94/569970994.db2.gz NVOJZDPQLXUEFU-GOSISDBHSA-N -1 3 459.395 3.426 40 0 JGABHM C[C@@H](Oc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)C(=O)N1CCOCC1 ZINC000408606376 569971271 /nfs/dbraw/zinc/97/12/71/569971271.db2.gz PBVLUKAFYDRCLT-CQSZACIVSA-N -1 3 458.458 3.132 40 0 JGABHM C[C@H](Oc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1)C(=O)NC1CCCCC1 ZINC000408614130 569973796 /nfs/dbraw/zinc/97/37/96/569973796.db2.gz YRHQNLCNDABXMZ-INIZCTEOSA-N -1 3 460.552 3.475 40 0 JGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCC(Cc2ccccc2)CC1 ZINC000408617823 569976421 /nfs/dbraw/zinc/97/64/21/569976421.db2.gz DJBSOSRZAOMOQN-INIZCTEOSA-N -1 3 450.988 3.497 40 0 JGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1cc(OC)c(Cl)cc1OC ZINC000408619674 569977504 /nfs/dbraw/zinc/97/75/04/569977504.db2.gz IJYIATUKCKHSSB-JTQLQIEISA-N -1 3 463.339 3.325 40 0 JGABHM CN1CCN(S(=O)(=O)c2cc(C(=O)[N-]c3nnc(-c4ccccc4)s3)ccc2Cl)CC1 ZINC000225240015 569984996 /nfs/dbraw/zinc/98/49/96/569984996.db2.gz VAESYLYAYCXCGP-UHFFFAOYSA-N -1 3 477.999 3.047 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCCOC(C)C)c(Cl)c2)cc1 ZINC000408635761 569986031 /nfs/dbraw/zinc/98/60/31/569986031.db2.gz IPIPSRYAMPIXIW-UHFFFAOYSA-N -1 3 470.975 3.460 40 0 JGABHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1cccc2ccccc21 ZINC000408650563 569993841 /nfs/dbraw/zinc/99/38/41/569993841.db2.gz BPRQYLPLOMSQKK-INIZCTEOSA-N -1 3 465.893 3.168 40 0 JGABHM Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)c1C ZINC000408660583 570000440 /nfs/dbraw/zinc/00/04/40/570000440.db2.gz URVCEIPCLCIDLD-AWEZNQCLSA-N -1 3 478.332 3.285 40 0 JGABHM Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)c(C)c1 ZINC000408663506 570002353 /nfs/dbraw/zinc/00/23/53/570002353.db2.gz YMAIKMXVUBJRGC-AWEZNQCLSA-N -1 3 478.332 3.285 40 0 JGABHM CCOc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000408663635 570002505 /nfs/dbraw/zinc/00/25/05/570002505.db2.gz AUJNQOHQCOYPJG-ZDUSSCGKSA-N -1 3 494.331 3.067 40 0 JGABHM Cc1ccc(-c2nnc([N-]C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCN(C)CC4)c3)s2)cc1 ZINC000225558373 570005554 /nfs/dbraw/zinc/00/55/54/570005554.db2.gz ONPMWNGCCATLDF-UHFFFAOYSA-N -1 3 492.026 3.355 40 0 JGABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCCOC(C)C)c(C)c2)cc1 ZINC000408675302 570010132 /nfs/dbraw/zinc/01/01/32/570010132.db2.gz VHMBWYZDDOLHDG-UHFFFAOYSA-N -1 3 450.557 3.115 40 0 JGABHM CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)cc1C ZINC000226057901 570034873 /nfs/dbraw/zinc/03/48/73/570034873.db2.gz IWOJMDPFGQHMMH-UHFFFAOYSA-N -1 3 484.578 3.102 40 0 JGABHM COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1[O-] ZINC000409023101 570103589 /nfs/dbraw/zinc/10/35/89/570103589.db2.gz DGPMMIVUNYIUCU-OVCLIPMQSA-N -1 3 460.284 3.003 40 0 JGABHM Cc1cc(CN2CCC([C@@]3(C)CN(Cc4ccccc4)C(=O)CO3)CC2)cc(C(=O)[O-])c1O ZINC000257284663 570134115 /nfs/dbraw/zinc/13/41/15/570134115.db2.gz PDSDVNNZHHTXLO-AREMUKBSSA-N -1 3 452.551 3.429 40 0 JGABHM CCOc1cc(CN2CCC[C@@H](Cc3cncc(-c4nccn4C)n3)C2)ccc1OCC(=O)[O-] ZINC000257312141 570142187 /nfs/dbraw/zinc/14/21/87/570142187.db2.gz UMQGVQOSXSHKGF-SFHVURJKSA-N -1 3 465.554 3.194 40 0 JGABHM C[C@@]1(C2CCN(Cc3ccc(OCC(=O)[O-])cc3)CC2)CN(Cc2ccccc2)C(=O)CO1 ZINC000257320576 570144680 /nfs/dbraw/zinc/14/46/80/570144680.db2.gz VXKKLSPQVNLKMG-SANMLTNESA-N -1 3 452.551 3.180 40 0 JGABHM CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(I)c([O-])c(OC)c2)C1=O ZINC000409199361 570164551 /nfs/dbraw/zinc/16/45/51/570164551.db2.gz CLXVTRGZQGURDH-MRACZJACSA-N -1 3 491.303 3.383 40 0 JGABHM CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c([O-])c(OC)c2)C1=O ZINC000409245921 570184209 /nfs/dbraw/zinc/18/42/09/570184209.db2.gz AXZOXVJYGVVDAE-CXUHLZMHSA-N -1 3 474.311 3.257 40 0 JGABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)N1CCN(c2ccccc2F)CC1 ZINC000408531311 570188078 /nfs/dbraw/zinc/18/80/78/570188078.db2.gz MTNRZPQRDQOEIH-UHFFFAOYSA-N -1 3 487.528 3.493 40 0 JGABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000408535280 570189869 /nfs/dbraw/zinc/18/98/69/570189869.db2.gz VSCXIHCRAMDQHI-UHFFFAOYSA-N -1 3 487.528 3.493 40 0 JGABHM