smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccccc1NC(=S)NCc1ccccc1 ZINC000010747981 534457600 /nfs/dbraw/zinc/45/76/00/534457600.db2.gz ONLJBIAWQANSTH-UHFFFAOYSA-N -1 3 258.346 2.879 40 0 CFABHM FC(F)c1n[n-]c(C(F)F)c1I ZINC000072339176 526267794 /nfs/dbraw/zinc/26/77/94/526267794.db2.gz NDDHHVSTBDEDMJ-UHFFFAOYSA-N -1 3 293.989 2.890 40 0 CFABHM COc1cc(-c2ccc([O-])c(C=O)c2)cc(OC)c1OC ZINC000096312836 347701420 /nfs/dbraw/zinc/70/14/20/347701420.db2.gz VOOJGVIEWKFVLF-UHFFFAOYSA-N -1 3 288.299 2.898 40 0 CFABHM O=c1cc(Nc2ccc(C3CCCCC3)cc2)[nH]c(=O)[n-]1 ZINC000000267455 371573024 /nfs/dbraw/zinc/57/30/24/371573024.db2.gz SSGUXMZISLXZNI-UHFFFAOYSA-N -1 3 285.347 2.855 40 0 CFABHM CCOC(=O)[N-]C(=S)Nc1ccc(OC(F)F)cc1 ZINC000000351733 371592485 /nfs/dbraw/zinc/59/24/85/371592485.db2.gz RLIOWRYPEKOKPI-UHFFFAOYSA-N -1 3 290.291 2.731 40 0 CFABHM N[C@](CCc1ccccc1)(C(=O)[O-])c1ccccc1 ZINC000002048334 371715687 /nfs/dbraw/zinc/71/56/87/371715687.db2.gz HDKPQSNBAWZWNW-INIZCTEOSA-N -1 3 255.317 2.558 40 0 in-vitro CFABHM Cc1ccc(C)n1-c1sc2c(c1C(=O)[O-])CCN(C)C2 ZINC000015014548 372076544 /nfs/dbraw/zinc/07/65/44/372076544.db2.gz ATLAZQXHQNGKGG-UHFFFAOYSA-N -1 3 290.388 2.842 40 0 CFABHM CSc1nnc(NC(=S)Nc2ccccc2Cl)[n-]1 ZINC000016248695 372103507 /nfs/dbraw/zinc/10/35/07/372103507.db2.gz LARIOJNFJMVYFC-UHFFFAOYSA-N -1 3 299.812 2.989 40 0 CFABHM CSc1n[n-]c(NC(=S)Nc2ccccc2Cl)n1 ZINC000016248695 372103512 /nfs/dbraw/zinc/10/35/12/372103512.db2.gz LARIOJNFJMVYFC-UHFFFAOYSA-N -1 3 299.812 2.989 40 0 CFABHM CSc1nc(NC(=S)Nc2ccccc2Cl)n[n-]1 ZINC000016248695 372103514 /nfs/dbraw/zinc/10/35/14/372103514.db2.gz LARIOJNFJMVYFC-UHFFFAOYSA-N -1 3 299.812 2.989 40 0 CFABHM CSc1nnc(NC(=O)Nc2cccc(Cl)c2)[n-]1 ZINC000016248671 372103651 /nfs/dbraw/zinc/10/36/51/372103651.db2.gz WRVVWAUNWXFETI-UHFFFAOYSA-N -1 3 283.744 2.824 40 0 CFABHM CSc1n[n-]c(NC(=O)Nc2cccc(Cl)c2)n1 ZINC000016248671 372103652 /nfs/dbraw/zinc/10/36/52/372103652.db2.gz WRVVWAUNWXFETI-UHFFFAOYSA-N -1 3 283.744 2.824 40 0 CFABHM CSc1nc(NC(=O)Nc2cccc(Cl)c2)n[n-]1 ZINC000016248671 372103654 /nfs/dbraw/zinc/10/36/54/372103654.db2.gz WRVVWAUNWXFETI-UHFFFAOYSA-N -1 3 283.744 2.824 40 0 CFABHM CCN(CC(=O)[O-])Cc1ccc(Cl)cc1Cl ZINC000038017863 372771170 /nfs/dbraw/zinc/77/11/70/372771170.db2.gz BNJPCUMMXVTXLT-UHFFFAOYSA-N -1 3 262.136 2.900 40 0 CFABHM O=C([O-])CNCc1ccccc1OCc1ccc(F)cc1 ZINC000062717913 373763747 /nfs/dbraw/zinc/76/37/47/373763747.db2.gz DRIYEXNVFPFNFI-UHFFFAOYSA-N -1 3 289.306 2.579 40 0 CFABHM CCOc1c(Cl)cc(Cl)cc1CNCC(=O)[O-] ZINC000062717984 373763847 /nfs/dbraw/zinc/76/38/47/373763847.db2.gz VQPNGSAPVTXATD-UHFFFAOYSA-N -1 3 278.135 2.566 40 0 CFABHM CCOc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)CC ZINC000408554041 380941776 /nfs/dbraw/zinc/94/17/76/380941776.db2.gz BFJBTOHKXGXDSK-VIFPVBQESA-N -1 3 291.800 2.816 40 0 CFABHM [O-]c1cccnc1NC(=S)NC1CCCCCC1 ZINC000224041294 382808858 /nfs/dbraw/zinc/80/88/58/382808858.db2.gz PAAJROYSGORRRN-UHFFFAOYSA-N -1 3 265.382 2.796 40 0 CFABHM CCn1c2ccccc2c2cc([C@@H](N)C(=O)[O-])ccc21 ZINC000004204119 169943891 /nfs/dbraw/zinc/94/38/91/169943891.db2.gz YYPYMPYOBQOQNS-OAHLLOKOSA-N -1 3 268.316 2.899 40 0 CFABHM CCc1ccc2[n-]cc(C(=O)N3CCCCC3)c(=O)c2c1 ZINC000004861623 170032169 /nfs/dbraw/zinc/03/21/69/170032169.db2.gz HLARWLGCZPLHOG-UHFFFAOYSA-N -1 3 284.359 2.717 40 0 CFABHM O=C(NC1CCCCC1)c1c[n-]c2c(F)cccc2c1=O ZINC000006088037 170175092 /nfs/dbraw/zinc/17/50/92/170175092.db2.gz WIWYOIWTNNDMDM-UHFFFAOYSA-N -1 3 288.322 2.730 40 0 CFABHM COc1cc(S(=O)(=O)[N-]c2ccccc2F)ccc1F ZINC000008041141 170316007 /nfs/dbraw/zinc/31/60/07/170316007.db2.gz XHLNKYLJBWUWEN-UHFFFAOYSA-N -1 3 299.298 2.774 40 0 CFABHM CSc1nc2nc(SC)[n-]c(SC)c-2n1 ZINC000008581274 170341631 /nfs/dbraw/zinc/34/16/31/170341631.db2.gz UZAPFPBAOCDVSF-UHFFFAOYSA-N -1 3 258.397 2.519 40 0 CFABHM CSc1nc2[n-]c(SC)nc(SC)c-2n1 ZINC000008581274 170341632 /nfs/dbraw/zinc/34/16/32/170341632.db2.gz UZAPFPBAOCDVSF-UHFFFAOYSA-N -1 3 258.397 2.519 40 0 CFABHM CSc1nc2nc(SC)nc(SC)c2[n-]1 ZINC000008581274 170341633 /nfs/dbraw/zinc/34/16/33/170341633.db2.gz UZAPFPBAOCDVSF-UHFFFAOYSA-N -1 3 258.397 2.519 40 0 CFABHM CSc1nc2c([n-]1)nc(SC)nc2SC ZINC000008581274 170341634 /nfs/dbraw/zinc/34/16/34/170341634.db2.gz UZAPFPBAOCDVSF-UHFFFAOYSA-N -1 3 258.397 2.519 40 0 CFABHM CCN[C@@](C)(C(=O)[O-])c1ccc(Cl)cc1Cl ZINC000037181254 173013455 /nfs/dbraw/zinc/01/34/55/173013455.db2.gz ASTSRJIYLDEPRK-LLVKDONJSA-N -1 3 262.136 2.903 40 0 CFABHM CC(=O)Nc1cccc(-c2ccc([O-])c(C=O)c2)c1 ZINC000065341969 175711845 /nfs/dbraw/zinc/71/18/45/175711845.db2.gz DOUWZPGEELTTPG-UHFFFAOYSA-N -1 3 255.273 2.830 40 0 CFABHM COC(=O)[C@]([O-])(c1cccc2ccccc21)C(F)(F)F ZINC000005355220 277412888 /nfs/dbraw/zinc/41/28/88/277412888.db2.gz KKAXEZHZHYLILN-CYBMUJFWSA-N -1 3 284.233 2.763 40 0 CFABHM CCOC(=O)c1[n-]c(C)c(C(C)=O)c1C(F)(F)F ZINC000062716541 521365349 /nfs/dbraw/zinc/36/53/49/521365349.db2.gz CIKAFZPFEFVKHV-UHFFFAOYSA-N -1 3 263.215 2.721 40 0 CFABHM CON(C)C(=O)c1cccc(-c2ccc([O-])c(C=O)c2)c1 ZINC000096312912 347701207 /nfs/dbraw/zinc/70/12/07/347701207.db2.gz QYQOQJGQOXXINQ-UHFFFAOYSA-N -1 3 285.299 2.505 40 0 CFABHM COc1cccc(OC)c1-c1ccc([O-])c(C=O)c1 ZINC000096312855 347701385 /nfs/dbraw/zinc/70/13/85/347701385.db2.gz CSXNUMQDJDYOHT-UHFFFAOYSA-N -1 3 258.273 2.889 40 0 CFABHM Cc1ccc(CN2CC[C@H](C(=O)[O-])C2)c(Cl)c1 ZINC000235886537 348229992 /nfs/dbraw/zinc/22/99/92/348229992.db2.gz DWPCZNYWLNOJCG-NSHDSACASA-N -1 3 253.729 2.555 40 0 CFABHM O=C([O-])[C@@H](c1cccc(C(F)(F)F)c1)N1CCCC1 ZINC000037360342 304097268 /nfs/dbraw/zinc/09/72/68/304097268.db2.gz UULBEMKKYUAIHR-LLVKDONJSA-N -1 3 273.254 2.927 40 0 CFABHM O=c1[n-]cncc1Oc1cccc(Br)c1 ZINC000685936456 540915442 /nfs/dbraw/zinc/91/54/42/540915442.db2.gz YDTHKVGUASPXJO-UHFFFAOYSA-N -1 3 267.082 2.737 40 0 CFABHM C[C@@H]1[C@H]2C(=O)c3ccc([O-])cc3[C@]1(C)CCN2CC1CC1 ZINC000000000410 371507780 /nfs/dbraw/zinc/50/77/80/371507780.db2.gz HQBZLVPZOGIAIQ-DPZKZMLUSA-N -1 3 285.387 2.967 40 0 CFABHM C[C@H]1[C@H]([N-]S(=O)(=O)c2cccs2)CCC[C@@H]1C ZINC000004501704 371859205 /nfs/dbraw/zinc/85/92/05/371859205.db2.gz QPHLNSUOZVGCOE-HBNTYKKESA-N -1 3 273.423 2.851 40 0 CFABHM O=C(/C=C/c1ccc(F)cc1)NC(=O)c1ccccc1[O-] ZINC000009142726 371900177 /nfs/dbraw/zinc/90/01/77/371900177.db2.gz DORIHNNYOCZZEW-JXMROGBWSA-N -1 3 285.274 2.501 40 0 CFABHM Cc1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O ZINC000014814929 372074176 /nfs/dbraw/zinc/07/41/76/372074176.db2.gz GMVYLXBMPRDZDR-AWEZNQCLSA-N -1 3 286.283 2.818 40 0 biogenic,in-vivo CFABHM Cc1cc(=O)[n-]c([C@@H]2CCCN2C(=O)CC2CCCC2)n1 ZINC000019118065 372149300 /nfs/dbraw/zinc/14/93/00/372149300.db2.gz QTFLJHJWKLRXQI-ZDUSSCGKSA-N -1 3 289.379 2.734 40 0 CFABHM Cc1ccc(-c2c([O-])c3ccc[nH]c-3nc2=O)cc1 ZINC000044790235 373009714 /nfs/dbraw/zinc/00/97/14/373009714.db2.gz QIOZGPOYMJJWEQ-UHFFFAOYSA-N -1 3 252.273 2.604 40 0 CFABHM CCOC(=O)c1sc(-c2ccc(F)cc2)nc1[O-] ZINC000142503594 378243607 /nfs/dbraw/zinc/24/36/07/378243607.db2.gz FPLQXRZLRODTMM-UHFFFAOYSA-N -1 3 267.281 2.832 40 0 CFABHM O=C(NCc1ccccn1)c1ccc2[n-]c(Cl)nc2c1 ZINC000225976877 382824076 /nfs/dbraw/zinc/82/40/76/382824076.db2.gz OXPXHKUJTAGJOM-UHFFFAOYSA-N -1 3 286.722 2.541 40 0 CFABHM O=C1Oc2ccc3ccccc3c2[C@]1([O-])C(F)(F)F ZINC000002066533 296412998 /nfs/dbraw/zinc/41/29/98/296412998.db2.gz OVULSBIODGMCAH-GFCCVEGCSA-N -1 3 268.190 2.509 40 0 CFABHM C[C@@H]1CCC[C@@H]([N-]S(=O)(=O)c2cccs2)[C@H]1C ZINC000245380082 296442144 /nfs/dbraw/zinc/44/21/44/296442144.db2.gz QPHLNSUOZVGCOE-OUAUKWLOSA-N -1 3 273.423 2.851 40 0 CFABHM Cc1cccc(-n2nc3[n-]cc4c(c-3c2=O)CCCC4=O)c1 ZINC000013611284 393476825 /nfs/dbraw/zinc/47/68/25/393476825.db2.gz RAPZZSAXQIEFJZ-UHFFFAOYSA-N -1 3 293.326 2.541 40 0 CFABHM CCCCNCc1cc(Cl)ccc1OCC(=O)[O-] ZINC000062717122 393627217 /nfs/dbraw/zinc/62/72/17/393627217.db2.gz UPNJDOIJVXIXSR-UHFFFAOYSA-N -1 3 271.744 2.693 40 0 CFABHM CC(C)CCNCc1cc(Cl)ccc1OCC(=O)[O-] ZINC000062717142 393627512 /nfs/dbraw/zinc/62/75/12/393627512.db2.gz HQRQQPZERAPLKK-UHFFFAOYSA-N -1 3 285.771 2.939 40 0 CFABHM CC[C@H](C)NCc1cc(Cl)ccc1OCC(=O)[O-] ZINC000062717135 393627673 /nfs/dbraw/zinc/62/76/73/393627673.db2.gz NHLYDCBRHHPKNT-VIFPVBQESA-N -1 3 271.744 2.692 40 0 CFABHM COCCOc1c2cc(Cl)ccc2oc1C(=O)[O-] ZINC000096510837 393835054 /nfs/dbraw/zinc/83/50/54/393835054.db2.gz DDJMBZWCVFQELI-UHFFFAOYSA-N -1 3 270.668 2.810 40 0 CFABHM COc1ccc([C@@H]2CC(=O)Oc3cc(O)cc([O-])c32)cc1 ZINC000013459644 286360314 /nfs/dbraw/zinc/36/03/14/286360314.db2.gz OKBWVJGQTFYYQA-LBPRGKRZSA-N -1 3 286.283 2.547 40 0 biogenic,in-vitro CFABHM O=C([O-])c1ccc(CNCCCc2ccccc2)o1 ZINC000008729697 170350405 /nfs/dbraw/zinc/35/04/05/170350405.db2.gz GKAUCCDZPHTYIR-UHFFFAOYSA-N -1 3 259.305 2.700 40 0 CFABHM COc1ccc2oc(-c3cc(N)ccc3[O-])nc2c1 ZINC000020156623 171039525 /nfs/dbraw/zinc/03/95/25/171039525.db2.gz RYFUMVOKIMGAAF-UHFFFAOYSA-N -1 3 256.261 2.791 40 0 CFABHM Cc1cc(CN2CCC[C@H](C(=O)[O-])C2)ccc1Cl ZINC000038539674 174145254 /nfs/dbraw/zinc/14/52/54/174145254.db2.gz ISEBBYQVJSUERR-LBPRGKRZSA-N -1 3 267.756 2.945 40 0 CFABHM Nc1ccccc1Sc1nnc(C(F)(F)F)[n-]1 ZINC000078406714 177338931 /nfs/dbraw/zinc/33/89/31/177338931.db2.gz SNSRHNUFAJXDEW-UHFFFAOYSA-N -1 3 260.244 2.557 40 0 CFABHM Nc1ccccc1Sc1nc(C(F)(F)F)n[n-]1 ZINC000078406714 177338933 /nfs/dbraw/zinc/33/89/33/177338933.db2.gz SNSRHNUFAJXDEW-UHFFFAOYSA-N -1 3 260.244 2.557 40 0 CFABHM O=c1[nH]nc2[n-]c3c(cc1-2)C(=O)C[C@@H](c1ccccc1)C3 ZINC000010339451 280269958 /nfs/dbraw/zinc/26/99/58/280269958.db2.gz BWIRRNXCMZPHBS-JTQLQIEISA-N -1 3 279.299 2.576 40 0 CFABHM CN1C[C@@H](C(=O)[O-])[C@@H](c2ccc(Cl)c(Cl)c2)C1 ZINC000213007726 327146775 /nfs/dbraw/zinc/14/67/75/327146775.db2.gz SDRFWMIGFUDRMB-RKDXNWHRSA-N -1 3 274.147 2.723 40 0 CFABHM O=c1cc(Cc2ccccc2Cl)[nH]c(=S)[n-]1 ZINC000038954851 346340799 /nfs/dbraw/zinc/34/07/99/346340799.db2.gz QWBCVSACSPNXSO-UHFFFAOYSA-N -1 3 252.726 2.677 40 0 CFABHM CCS(=O)(=O)c1cn[n-]c1-c1ccc(Cl)cc1 ZINC000096510072 347702313 /nfs/dbraw/zinc/70/23/13/347702313.db2.gz HDFFASDHNATNMV-UHFFFAOYSA-N -1 3 270.741 2.524 40 0 CFABHM CCS(=O)(=O)c1c[n-]nc1-c1ccc(Cl)cc1 ZINC000096510072 347702316 /nfs/dbraw/zinc/70/23/16/347702316.db2.gz HDFFASDHNATNMV-UHFFFAOYSA-N -1 3 270.741 2.524 40 0 CFABHM N=C1NC(=O)/C(=C/c2c([O-])ccc3ccccc32)S1 ZINC000004644915 283269602 /nfs/dbraw/zinc/26/96/02/283269602.db2.gz QGDQBMJNVYMWPS-GHXNOFRVSA-N -1 3 270.313 2.684 40 0 CFABHM Cc1nc(C)c(C(=O)c2coc3ccc([O-])cc23)o1 ZINC000000054875 371518860 /nfs/dbraw/zinc/51/88/60/371518860.db2.gz RDGZXRWIQKZPHM-UHFFFAOYSA-N -1 3 257.245 2.974 40 0 CFABHM N[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1 ZINC000001665627 371693610 /nfs/dbraw/zinc/69/36/10/371693610.db2.gz HDKPQSNBAWZWNW-MRXNPFEDSA-N -1 3 255.317 2.558 40 0 in-vitro CFABHM O=C1[N-]C(=O)[C@@](CSc2ccccc2)(c2ccccc2)N1 ZINC000004416719 371854955 /nfs/dbraw/zinc/85/49/55/371854955.db2.gz OFJXZUQRAUEDTJ-MRXNPFEDSA-N -1 3 298.367 2.514 40 0 CFABHM O=C([O-])c1cccc(CN2CCc3ccccc3C2)c1 ZINC000011893295 371933419 /nfs/dbraw/zinc/93/34/19/371933419.db2.gz XDHSPIJUJPHIOX-UHFFFAOYSA-N -1 3 267.328 2.943 40 0 CFABHM CCCCc1c([O-])nc(-c2ccccc2F)oc1=O ZINC000016639535 372114652 /nfs/dbraw/zinc/11/46/52/372114652.db2.gz DABOUFFIIQLDLF-UHFFFAOYSA-N -1 3 263.268 2.889 40 0 CFABHM CCCCc1c([O-])nc(-c2ccc(F)cc2)oc1=O ZINC000016639511 372114973 /nfs/dbraw/zinc/11/49/73/372114973.db2.gz IYASKQIBWNUDES-UHFFFAOYSA-N -1 3 263.268 2.889 40 0 CFABHM CCc1c(Nc2ccc(Cl)c(Cl)c2)nc(N)[n-]c1=O ZINC000018156841 372142151 /nfs/dbraw/zinc/14/21/51/372142151.db2.gz VPWBWGRHSXTBHU-UHFFFAOYSA-N -1 3 299.161 2.965 40 0 CFABHM Cc1cc(=O)[n-]c([C@H]2CCCN2C(=O)[C@H]2CC=CCC2)n1 ZINC000019118023 372149254 /nfs/dbraw/zinc/14/92/54/372149254.db2.gz KEIADYQKRRMQEF-QWHCGFSZSA-N -1 3 287.363 2.510 40 0 CFABHM CC(C)(C)SCC[N-]S(=O)(=O)c1cccs1 ZINC000060512804 373696414 /nfs/dbraw/zinc/69/64/14/373696414.db2.gz WSKBIIJKDZBIEX-UHFFFAOYSA-N -1 3 279.452 2.558 40 0 CFABHM C[C@H](NCc1ccccc1OCc1ccccc1)C(=O)[O-] ZINC000062717908 373763243 /nfs/dbraw/zinc/76/32/43/373763243.db2.gz IPWQWJPPLJSTRD-ZDUSSCGKSA-N -1 3 285.343 2.828 40 0 CFABHM CCCOc1ccc(Cl)cc1CN[C@H](C)C(=O)[O-] ZINC000062718166 373763984 /nfs/dbraw/zinc/76/39/84/373763984.db2.gz MUNACDORDBDQAP-SECBINFHSA-N -1 3 271.744 2.692 40 0 CFABHM COc1cc(OC)cc(-c2ccc([O-])c(C=O)c2)c1 ZINC000065341994 373856781 /nfs/dbraw/zinc/85/67/81/373856781.db2.gz XMQJMJIEAKFEEX-UHFFFAOYSA-N -1 3 258.273 2.889 40 0 CFABHM COc1ccc(-c2ccc([O-])c(C=O)c2)cc1OC ZINC000065341991 373856809 /nfs/dbraw/zinc/85/68/09/373856809.db2.gz IJEVFQCGDGWXKU-UHFFFAOYSA-N -1 3 258.273 2.889 40 0 CFABHM Cc1nnc([N-]c2cccc([C@H]3CCCN(C)C3)n2)s1 ZINC000072375912 374247358 /nfs/dbraw/zinc/24/73/58/374247358.db2.gz YBOBPTXQUIYEHL-NSHDSACASA-N -1 3 289.408 2.794 40 0 CFABHM CCOc1cc(Br)c([O-])c(C(C)=O)c1 ZINC000096295162 375484039 /nfs/dbraw/zinc/48/40/39/375484039.db2.gz OJMVKPUOOFACGD-UHFFFAOYSA-N -1 3 259.099 2.756 40 0 CFABHM CN1CCC[C@@H]1c1cccc(-c2cncc(C(=O)[O-])c2)n1 ZINC000257242955 190018795 /nfs/dbraw/zinc/01/87/95/190018795.db2.gz IEXFHQFRJVTVRK-OAHLLOKOSA-N -1 3 283.331 2.609 40 0 CFABHM CCc1cc(N)ccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000163937115 378997585 /nfs/dbraw/zinc/99/75/85/378997585.db2.gz IKNBTNLNUJQVKL-UHFFFAOYSA-N -1 3 290.388 2.940 40 0 CFABHM Cc1cccc(OC([O-])=NC(=S)c2cccnc2)c1 ZINC000408732253 380947576 /nfs/dbraw/zinc/94/75/76/380947576.db2.gz PZMQGTTZHLTHEJ-UHFFFAOYSA-N -1 3 272.329 2.854 40 0 CFABHM Cc1cccc(OC(=O)[N-]C(=S)c2cccnc2)c1 ZINC000408732253 380947584 /nfs/dbraw/zinc/94/75/84/380947584.db2.gz PZMQGTTZHLTHEJ-UHFFFAOYSA-N -1 3 272.329 2.854 40 0 CFABHM Cc1c([O-])[nH]c2c(Br)cccc2c1=O ZINC000141913330 394247249 /nfs/dbraw/zinc/24/72/49/394247249.db2.gz VWUDNYITGWKFLX-UHFFFAOYSA-N -1 3 254.083 2.717 40 0 CFABHM Cc1c([O-])c2cccc(Br)c2[nH]c1=O ZINC000141913330 394247254 /nfs/dbraw/zinc/24/72/54/394247254.db2.gz VWUDNYITGWKFLX-UHFFFAOYSA-N -1 3 254.083 2.717 40 0 CFABHM O=c1[n-]c(Cl)nc2cc(Br)ccc12 ZINC000026899522 296594052 /nfs/dbraw/zinc/59/40/52/296594052.db2.gz YPHTXSWJCJHDKU-UHFFFAOYSA-N -1 3 259.490 2.751 40 0 CFABHM [O-]c1ccc2ccccc2c1C(=S)N1CCOCC1 ZINC000408718276 260028003 /nfs/dbraw/zinc/02/80/03/260028003.db2.gz QGVXBWKFMOUPPC-UHFFFAOYSA-N -1 3 273.357 2.553 40 0 CFABHM COC(=O)[C@@]([O-])(c1cccc2ccccc21)C(F)(F)F ZINC000005354926 277112886 /nfs/dbraw/zinc/11/28/86/277112886.db2.gz KKAXEZHZHYLILN-ZDUSSCGKSA-N -1 3 284.233 2.763 40 0 CFABHM CC1(C)[C@H]2CC[C@]1(C)[C@H](Sc1nc([O-])cs1)C2=O ZINC000006763659 281541648 /nfs/dbraw/zinc/54/16/48/281541648.db2.gz BZLURIDQLPNURP-JVQVWZCXSA-N -1 3 283.418 2.743 40 0 CFABHM O=S(=O)([N-][C@H]1[C@@H]2CCCC[C@@H]21)c1ccc(Cl)s1 ZINC000247324100 334278988 /nfs/dbraw/zinc/27/89/88/334278988.db2.gz MUZSLFUNQVPKAQ-VROVMSAKSA-N -1 3 291.825 2.868 40 0 CFABHM [O-]c1cc(Br)cc(OCC(F)F)c1 ZINC000169795945 570281077 /nfs/dbraw/zinc/28/10/77/570281077.db2.gz KUNFYLRCTJECMX-UHFFFAOYSA-N -1 3 253.042 2.799 40 0 CFABHM CCc1c([O-])[nH]c2ccc(Br)cc2c1=O ZINC000685936977 570388869 /nfs/dbraw/zinc/38/88/69/570388869.db2.gz GNIMUWKFHQVVSZ-UHFFFAOYSA-N -1 3 268.110 2.971 40 0 CFABHM CCc1c([O-])c2cc(Br)ccc2[nH]c1=O ZINC000685936977 570388872 /nfs/dbraw/zinc/38/88/72/570388872.db2.gz GNIMUWKFHQVVSZ-UHFFFAOYSA-N -1 3 268.110 2.971 40 0 CFABHM CCCCOc1ccc(F)c(-c2cnc[n-]c2=O)c1 ZINC000096312734 347701482 /nfs/dbraw/zinc/70/14/82/347701482.db2.gz QDTUPVPOJJJVPW-UHFFFAOYSA-N -1 3 262.284 2.755 40 0 CFABHM Cc1c(Cl)c(C)c(CO)c([O-])c1Br ZINC000216778217 189706578 /nfs/dbraw/zinc/70/65/78/189706578.db2.gz WEODDSMCICASKD-UHFFFAOYSA-N -1 3 265.534 2.917 40 0 CFABHM O=C([O-])C[C@H](NCc1ccccc1)c1ccccc1 ZINC000000206149 371557668 /nfs/dbraw/zinc/55/76/68/371557668.db2.gz PKMZWIUZNKICFK-HNNXBMFYSA-N -1 3 255.317 2.992 40 0 CFABHM COc1cc(C(=O)Cc2ccc(O)c(OC)c2)ccc1[O-] ZINC000001747304 371705241 /nfs/dbraw/zinc/70/52/41/371705241.db2.gz URFHJEVBFJOWKL-UHFFFAOYSA-N -1 3 288.299 2.540 40 0 CFABHM COCc1ccc(C(=O)[N-]c2nnc(C(C)C)s2)o1 ZINC000010386690 371908040 /nfs/dbraw/zinc/90/80/40/371908040.db2.gz VQJRCTPWXHEYPN-UHFFFAOYSA-N -1 3 281.337 2.653 40 0 CFABHM COc1cc([O-])c2c(=O)cc(-c3ccccc3O)oc2c1 ZINC000014807307 372073755 /nfs/dbraw/zinc/07/37/55/372073755.db2.gz PXFLNHWWYOVFDA-UHFFFAOYSA-N -1 3 284.267 2.880 40 0 biogenic,in-vitro CFABHM O=C1C([O-])=C(c2ccccc2)C(=O)N1Cc1ccccc1 ZINC000031659380 372414548 /nfs/dbraw/zinc/41/45/48/372414548.db2.gz MOBSIVQURLBUSI-UHFFFAOYSA-N -1 3 279.295 2.525 40 0 CFABHM CCOC(=O)Cc1c[n-]c(=NC(=O)OC(C)(C)C)s1 ZINC000034551101 372510351 /nfs/dbraw/zinc/51/03/51/372510351.db2.gz JFEWFZNJAVWQEH-UHFFFAOYSA-N -1 3 286.353 2.596 40 0 CFABHM C[C@@H](NCc1ccccc1OCc1ccccc1)C(=O)[O-] ZINC000062717909 373763863 /nfs/dbraw/zinc/76/38/63/373763863.db2.gz IPWQWJPPLJSTRD-CYBMUJFWSA-N -1 3 285.343 2.828 40 0 CFABHM O=C1[N-]C(=O)C(=CNc2ccc(Cl)cc2)S1 ZINC000105839778 375792434 /nfs/dbraw/zinc/79/24/34/375792434.db2.gz NUNHIRUWRXYQEW-YVMONPNESA-N -1 3 254.698 2.576 40 0 CFABHM C[C@@H]1CN(Cc2ccccc2)C[C@@]1(C(=O)[O-])C(F)(F)F ZINC000199548619 382772012 /nfs/dbraw/zinc/77/20/12/382772012.db2.gz GPAPGABTUHVVMV-ZWNOBZJWSA-N -1 3 287.281 2.772 40 0 CFABHM CN1C[C@H](C(=O)[O-])[C@@H](c2ccc(Cl)cc2Cl)C1 ZINC000225608281 382818950 /nfs/dbraw/zinc/81/89/50/382818950.db2.gz YJEASCFQASAFMW-ZJUUUORDSA-N -1 3 274.147 2.723 40 0 CFABHM Cc1nnc(N)nc1/C=C/c1cc([O-])cc2ccccc12 ZINC000006184752 170181272 /nfs/dbraw/zinc/18/12/72/170181272.db2.gz MJHFJUHBIUCHMH-VOTSOKGWSA-N -1 3 278.315 2.791 40 0 CFABHM O=C([O-])C[C@@H](NCc1ccccc1)c1ccccc1 ZINC000006344262 170194445 /nfs/dbraw/zinc/19/44/45/170194445.db2.gz PKMZWIUZNKICFK-OAHLLOKOSA-N -1 3 255.317 2.992 40 0 CFABHM CCOC(=O)c1cn[n-]c1COc1ccc(Cl)cc1 ZINC000071980873 176307704 /nfs/dbraw/zinc/30/77/04/176307704.db2.gz SQCHXPKDGUCRAN-UHFFFAOYSA-N -1 3 280.711 2.819 40 0 CFABHM CCOC(=O)c1c[n-]nc1COc1ccc(Cl)cc1 ZINC000071980873 176307705 /nfs/dbraw/zinc/30/77/05/176307705.db2.gz SQCHXPKDGUCRAN-UHFFFAOYSA-N -1 3 280.711 2.819 40 0 CFABHM CCOC(=O)c1nnc(-c2ccc(C(C)(C)C)cc2)[n-]1 ZINC000085385908 179046472 /nfs/dbraw/zinc/04/64/72/179046472.db2.gz XTWHGZNOVKPSEH-UHFFFAOYSA-N -1 3 273.336 2.946 40 0 CFABHM CCOC(=O)c1nc(-c2ccc(C(C)(C)C)cc2)n[n-]1 ZINC000085385908 179046474 /nfs/dbraw/zinc/04/64/74/179046474.db2.gz XTWHGZNOVKPSEH-UHFFFAOYSA-N -1 3 273.336 2.946 40 0 CFABHM O=c1[n-]cncc1-c1ccc(C(F)(F)F)cc1F ZINC000096312696 347701043 /nfs/dbraw/zinc/70/10/43/347701043.db2.gz JJARFQCXAPFNCN-UHFFFAOYSA-N -1 3 258.174 2.595 40 0 CFABHM O=C([O-])c1ccccc1CN1CCNC[C@@H]1c1ccccc1 ZINC000585182260 348738233 /nfs/dbraw/zinc/73/82/33/348738233.db2.gz DFLIWVKPGRGRTB-QGZVFWFLSA-N -1 3 296.370 2.531 40 0 CFABHM O=C1[N-]C(=O)C(=CNc2cccc(Br)c2)S1 ZINC000584906257 348733505 /nfs/dbraw/zinc/73/35/05/348733505.db2.gz KTIKYYZBPNAKCF-YVMONPNESA-N -1 3 299.149 2.685 40 0 CFABHM CCCN(CCC)C(=O)c1c[n-]c2ccccc2c1=O ZINC000000043493 371515350 /nfs/dbraw/zinc/51/53/50/371515350.db2.gz HSMRDINFPJTZMN-UHFFFAOYSA-N -1 3 272.348 2.790 40 0 CFABHM CCC(CC)OC(=O)c1cc(OC)c([O-])c(OC)c1 ZINC000001747276 371704804 /nfs/dbraw/zinc/70/48/04/371704804.db2.gz YFGIKBCNZOCURL-UHFFFAOYSA-N -1 3 268.309 2.755 40 0 CFABHM CCn1c2ccccc2c2cc([C@H](N)C(=O)[O-])ccc21 ZINC000002547022 371734716 /nfs/dbraw/zinc/73/47/16/371734716.db2.gz YYPYMPYOBQOQNS-HNNXBMFYSA-N -1 3 268.316 2.899 40 0 CFABHM CN1C(=O)S/C(=C\c2cc(Cl)ccc2[O-])C1=O ZINC000006638236 371891129 /nfs/dbraw/zinc/89/11/29/371891129.db2.gz LTUKJUJLVSQARV-UITAMQMPSA-N -1 3 269.709 2.712 40 0 CFABHM O=C([O-])[C@H](c1ccccc1C(F)(F)F)N1CCCC1 ZINC000037360378 304174389 /nfs/dbraw/zinc/17/43/89/304174389.db2.gz MYKWOTXPBKSNRW-NSHDSACASA-N -1 3 273.254 2.927 40 0 CFABHM COc1c(Cl)cc(Cl)cc1CNCCC(=O)[O-] ZINC000062717980 373763567 /nfs/dbraw/zinc/76/35/67/373763567.db2.gz PHGRJAUNJLFCGJ-UHFFFAOYSA-N -1 3 278.135 2.566 40 0 CFABHM N[C@@H](C(=O)[O-])c1ccc2ccccc2c1Br ZINC000089211762 374889189 /nfs/dbraw/zinc/88/91/89/374889189.db2.gz QFIURCVCOWVBDD-LLVKDONJSA-N -1 3 280.121 2.687 40 0 CFABHM CC[C@H]1CO[C@@]2(C1)CCCN(C(=O)c1cccc([O-])c1)C2 ZINC000096222035 375480006 /nfs/dbraw/zinc/48/00/06/375480006.db2.gz DPDIJVFCMSXZMZ-CXAGYDPISA-N -1 3 289.375 2.814 40 0 CFABHM CCC[C@H](C)Sc1nc2c([n-]1)n(C)c(=O)n(C)c2=S ZINC000100573378 375625347 /nfs/dbraw/zinc/62/53/47/375625347.db2.gz NWBVIGYBNJGASV-ZETCQYMHSA-N -1 3 298.437 2.610 40 0 CFABHM Cc1nc(-c2ccc(C(=O)[O-])cc2)cc([C@H]2CCCN2C)n1 ZINC000257208902 383493596 /nfs/dbraw/zinc/49/35/96/383493596.db2.gz BOABQEDNXYPENO-MRXNPFEDSA-N -1 3 297.358 2.917 40 0 CFABHM CC(C)(C)c1nn2c(nnc2C2CCCCC2)[n-]c1=O ZINC000027752154 393497660 /nfs/dbraw/zinc/49/76/60/393497660.db2.gz BADQEYBYZCYKND-UHFFFAOYSA-N -1 3 275.356 2.570 40 0 CFABHM N[C@H](C(=O)[O-])c1ccc(F)c(Oc2ccccc2)c1 ZINC000199810210 393747740 /nfs/dbraw/zinc/74/77/40/393747740.db2.gz YTVVGTAPGBUULG-ZDUSSCGKSA-N -1 3 261.252 2.702 40 0 CFABHM CCOCCOc1c2ccccc2oc1C(=O)[O-] ZINC000096510810 393835229 /nfs/dbraw/zinc/83/52/29/393835229.db2.gz FTHBBCBOBGDLAY-UHFFFAOYSA-N -1 3 250.250 2.546 40 0 CFABHM COc1ccc(-c2noc([C@@H](C)N(C)C)c2C(=O)[O-])cc1 ZINC000096296889 393818402 /nfs/dbraw/zinc/81/84/02/393818402.db2.gz LAOHPXWLRXYLSY-SECBINFHSA-N -1 3 290.319 2.671 40 0 biogenic,in-vitro CFABHM C[C@H](NCCc1ccc(O)cc1)C(=O)c1ccc([O-])cc1 ZINC000021985147 171345365 /nfs/dbraw/zinc/34/53/65/171345365.db2.gz WNCXDNZVUJLFPD-LBPRGKRZSA-N -1 3 285.343 2.501 40 0 CFABHM O=C(NCc1ccc(F)cc1)c1c[n-]c2ccccc2c1=O ZINC000022234083 171380284 /nfs/dbraw/zinc/38/02/84/171380284.db2.gz LFCIGNPKNVWWKQ-UHFFFAOYSA-N -1 3 296.301 2.597 40 0 CFABHM CCOC(=O)Cc1nc(-c2ccc(C(C)(C)C)cc2)n[n-]1 ZINC000040175822 174201563 /nfs/dbraw/zinc/20/15/63/174201563.db2.gz DOMYRHGTSIRPBJ-UHFFFAOYSA-N -1 3 287.363 2.875 40 0 CFABHM CCCOc1ccccc1CN[C@@H](CCSC)C(=O)[O-] ZINC000062718126 175673244 /nfs/dbraw/zinc/67/32/44/175673244.db2.gz CVBYKXXZQFZXHC-ZDUSSCGKSA-N -1 3 297.420 2.771 40 0 CFABHM N[C@H](C(=O)[O-])c1cc(C(F)(F)F)ccc1Br ZINC000072197066 176339741 /nfs/dbraw/zinc/33/97/41/176339741.db2.gz IBQKMAYCTUYWBP-ZETCQYMHSA-N -1 3 298.058 2.552 40 0 CFABHM CC(C)c1ccc(Cc2n[n-]c(=S)[nH]c2=O)cc1 ZINC000026439314 276053808 /nfs/dbraw/zinc/05/38/08/276053808.db2.gz CHHUPXLUZINTEL-UHFFFAOYSA-N -1 3 261.350 2.954 40 0 CFABHM CC(C)C1=C[C@]([O-])(C(F)(F)F)N(C(=O)OC(C)(C)C)N1 ZINC000000249024 278706422 /nfs/dbraw/zinc/70/64/22/278706422.db2.gz HWJLGPRYYNTCPK-NSHDSACASA-N -1 3 296.289 2.890 40 0 CFABHM CCOC(=N)Cc1cc(Br)c([O-])c(OC)c1 ZINC000228920531 520392296 /nfs/dbraw/zinc/39/22/96/520392296.db2.gz ISZDLSSRIXVNJJ-UHFFFAOYSA-N -1 3 288.141 2.720 40 0 CFABHM CCOC(=O)c1c([O-])c(F)cn1Cc1ccccc1 ZINC000095933005 185032973 /nfs/dbraw/zinc/03/29/73/185032973.db2.gz YBONUZIUHNJFEK-UHFFFAOYSA-N -1 3 263.268 2.558 40 0 CFABHM CCOC(=O)c1nnc(-c2ccc(C(F)(F)F)cc2)[n-]1 ZINC000085385862 179046291 /nfs/dbraw/zinc/04/62/91/179046291.db2.gz DIYLAJTVNHCLJF-UHFFFAOYSA-N -1 3 285.225 2.667 40 0 CFABHM CCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)n[n-]1 ZINC000085385862 179046292 /nfs/dbraw/zinc/04/62/92/179046292.db2.gz DIYLAJTVNHCLJF-UHFFFAOYSA-N -1 3 285.225 2.667 40 0 CFABHM CCOc1ccc(-n2ncc3c2[n-]c(=S)[nH]c3=O)cc1 ZINC000085397999 179050272 /nfs/dbraw/zinc/05/02/72/179050272.db2.gz FCKXDENOUSWAFU-UHFFFAOYSA-N -1 3 288.332 2.582 40 0 CFABHM CCNC(=O)c1ccc(-c2ccc([O-])c(C=O)c2)cc1 ZINC000096312934 347701183 /nfs/dbraw/zinc/70/11/83/347701183.db2.gz KWJJGODNDIZKFI-UHFFFAOYSA-N -1 3 269.300 2.621 40 0 CFABHM COc1ccc(Oc2cccc([C@@H](N)C(=O)[O-])c2)cc1 ZINC000199810815 189684233 /nfs/dbraw/zinc/68/42/33/189684233.db2.gz MCIGJOFNTOORCZ-CQSZACIVSA-N -1 3 273.288 2.572 40 0 CFABHM CCOC(=O)c1[n-]c2c(cccc2Br)c1C=O ZINC000003679773 371814181 /nfs/dbraw/zinc/81/41/81/371814181.db2.gz SYRFDJHLVGFOOT-UHFFFAOYSA-N -1 3 296.120 2.920 40 0 CFABHM O=c1sc2ccccc2c([O-])c1CN1CCCCC1 ZINC000016525274 372108891 /nfs/dbraw/zinc/10/88/91/372108891.db2.gz UVZXXXWOQGNSIO-UHFFFAOYSA-N -1 3 275.373 2.953 40 0 CFABHM Cc1cc(SC(=O)c2ccco2)[n-]c(=S)n1 ZINC000016283631 372103271 /nfs/dbraw/zinc/10/32/71/372103271.db2.gz YPODBOPYUCJRGR-UHFFFAOYSA-N -1 3 252.320 2.973 40 0 CFABHM CCCc1nc(N)[n-]c(=O)c1CCCCc1ccccc1 ZINC000017040326 372126270 /nfs/dbraw/zinc/12/62/70/372126270.db2.gz RWHQFQIATQSQCN-UHFFFAOYSA-N -1 3 285.391 2.870 40 0 CFABHM COc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1F ZINC000032585558 372447529 /nfs/dbraw/zinc/44/75/29/372447529.db2.gz SMJHSMGTEYXEMZ-UHFFFAOYSA-N -1 3 295.335 2.944 40 0 CFABHM O=C(NCCc1ccccc1)c1c[n-]c2ccccc2c1=O ZINC000032641488 372452120 /nfs/dbraw/zinc/45/21/20/372452120.db2.gz IZSZZXCNUAILLO-UHFFFAOYSA-N -1 3 292.338 2.501 40 0 CFABHM CCCOc1ccc(Cl)cc1CN[C@@H](C)C(=O)[O-] ZINC000062718165 373764036 /nfs/dbraw/zinc/76/40/36/373764036.db2.gz MUNACDORDBDQAP-VIFPVBQESA-N -1 3 271.744 2.692 40 0 CFABHM O=C([O-])c1ccccc1-c1ccc(CN2CC[C@H](O)C2)cc1 ZINC000257258086 190021511 /nfs/dbraw/zinc/02/15/11/190021511.db2.gz KSIZOJNSHHWLJP-HNNXBMFYSA-N -1 3 297.354 2.618 40 0 CFABHM Cc1ccc(S(=O)(=O)[N-]c2c(C)cc(C)cc2N)cc1 ZINC000216934356 382785127 /nfs/dbraw/zinc/78/51/27/382785127.db2.gz CXCLZCOYLZXFFE-UHFFFAOYSA-N -1 3 290.388 2.995 40 0 CFABHM CC[C@@H](C)NC(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225973981 382824040 /nfs/dbraw/zinc/82/40/40/382824040.db2.gz IFKSXPJRTJTYCI-SSDOTTSWSA-N -1 3 251.717 2.745 40 0 CFABHM C[C@H](O)c1ccc(-c2ccc(CNCCC(=O)[O-])o2)cc1 ZINC000062718031 393627187 /nfs/dbraw/zinc/62/71/87/393627187.db2.gz MXGPMBQVCQTWKR-NSHDSACASA-N -1 3 289.331 2.564 40 0 CFABHM O=c1[n-]cnc2c1[C@@H](c1ccc(Cl)c(Cl)c1)CN2 ZINC000096517541 393836046 /nfs/dbraw/zinc/83/60/46/393836046.db2.gz HKGAGUXYZHTLRJ-SSDOTTSWSA-N -1 3 282.130 2.634 40 0 CFABHM CCN[C@](C)(C(=O)[O-])c1ccc(Cl)cc1Cl ZINC000037181251 173013826 /nfs/dbraw/zinc/01/38/26/173013826.db2.gz ASTSRJIYLDEPRK-NSHDSACASA-N -1 3 262.136 2.903 40 0 CFABHM Cc1ccc(CC(=O)c2c(O)cc([O-])cc2O)cc1 ZINC000044672215 175226431 /nfs/dbraw/zinc/22/64/31/175226431.db2.gz GKEDFHVZITYAGX-UHFFFAOYSA-N -1 3 258.273 2.537 40 0 CFABHM COc1cc2c(cc1OC)[C@H](C)[P@@](C)(=O)C=C2[O-] ZINC000001582212 277394480 /nfs/dbraw/zinc/39/44/80/277394480.db2.gz WVIRVASZLZIEDG-ASCAZGACSA-N -1 3 268.249 2.954 40 0 CFABHM Cc1c([O-])cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 ZINC000005202283 280250224 /nfs/dbraw/zinc/25/02/24/280250224.db2.gz SLFZBNOERHGNMI-ZDUSSCGKSA-N -1 3 286.283 2.818 40 0 biogenic,in-vivo CFABHM Cc1c([O-])cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2 ZINC000001730318 280250460 /nfs/dbraw/zinc/25/04/60/280250460.db2.gz SLFZBNOERHGNMI-CYBMUJFWSA-N -1 3 286.283 2.818 40 0 biogenic,in-vivo CFABHM O=C([O-])[C@H](c1ccc(F)c(F)c1)N1CCCCC1 ZINC000008699024 534530875 /nfs/dbraw/zinc/53/08/75/534530875.db2.gz UEUJTPIWOSTRCV-LBPRGKRZSA-N -1 3 255.264 2.576 40 0 CFABHM Cc1cnc(Nc2ccc(Br)cc2)[n-]c1=O ZINC000408979076 230411151 /nfs/dbraw/zinc/41/11/51/230411151.db2.gz LCQGRTAVHCHOLF-UHFFFAOYSA-N -1 3 280.125 2.997 40 0 CFABHM Cc1cc(Cl)ccc1COc1n[n-]c(=S)o1 ZINC000008731379 346224609 /nfs/dbraw/zinc/22/46/09/346224609.db2.gz UYLMQUWLPIALCI-UHFFFAOYSA-N -1 3 256.714 2.899 40 0 CFABHM CC(C)CCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)C2CC2)N1 ZINC000000269774 371574963 /nfs/dbraw/zinc/57/49/63/371574963.db2.gz MBNVFWJESSVEAB-GFCCVEGCSA-N -1 3 292.301 2.672 40 0 CFABHM CCOC(=O)c1[n-]c2cccc(Br)c2c1C=O ZINC000003679810 371814219 /nfs/dbraw/zinc/81/42/19/371814219.db2.gz DNHQIPJJLMYTKS-UHFFFAOYSA-N -1 3 296.120 2.920 40 0 CFABHM CSC1=NC(=O)C(Nc2cccc(Cl)c2)C(=O)[N-]1 ZINC000013597354 372036231 /nfs/dbraw/zinc/03/62/31/372036231.db2.gz LEZNOAKQNYCUPS-UHFFFAOYSA-N -1 3 283.740 2.594 40 0 CFABHM O=C([O-])[C@H](c1ccc(Cl)cc1)N1CCCCC1 ZINC000016082874 372098133 /nfs/dbraw/zinc/09/81/33/372098133.db2.gz GVUFGNDFXXGVQW-LBPRGKRZSA-N -1 3 253.729 2.952 40 0 CFABHM Cc1oc(C)c(C(=O)[O-])c1CN1CCC(C)CC1 ZINC000016249267 372103295 /nfs/dbraw/zinc/10/32/95/372103295.db2.gz YPEQUAQCPNTRED-UHFFFAOYSA-N -1 3 251.326 2.827 40 0 CFABHM O=C([O-])CNCc1ccccc1OCc1ccccc1F ZINC000062717914 373763908 /nfs/dbraw/zinc/76/39/08/373763908.db2.gz WOMSBTRVMRVMHW-UHFFFAOYSA-N -1 3 289.306 2.579 40 0 CFABHM COc1ccc(-c2ccc([O-])c(C=O)c2)c(OC)c1 ZINC000065341985 373857204 /nfs/dbraw/zinc/85/72/04/373857204.db2.gz YMGRUXDZRXEWKY-UHFFFAOYSA-N -1 3 258.273 2.889 40 0 CFABHM CC(C)=C1CC[C@]2(C)Oc3[nH]c(=O)[n-]c(=O)c3[C@@H]2C1 ZINC000257220101 190014664 /nfs/dbraw/zinc/01/46/64/190014664.db2.gz DJNNUUMTRCBKEK-XPTSAGLGSA-N -1 3 262.309 2.643 40 0 CFABHM O=C(NC(=O)c1ccccc1[O-])c1ccc(Cl)cc1 ZINC000005898067 170151766 /nfs/dbraw/zinc/15/17/66/170151766.db2.gz QCYJGTMZKQHRCY-UHFFFAOYSA-N -1 3 275.691 2.616 40 0 CFABHM Cc1cc(Cl)ccc1CN1CCC[C@@H](C(=O)[O-])C1 ZINC000038539788 174145680 /nfs/dbraw/zinc/14/56/80/174145680.db2.gz CATGSIVWPJXZHP-GFCCVEGCSA-N -1 3 267.756 2.945 40 0 CFABHM Cc1nnc([N-]c2cccc(C3CCN(C)CC3)n2)s1 ZINC000072376123 176385346 /nfs/dbraw/zinc/38/53/46/176385346.db2.gz DKMBPFVWZUKHCI-UHFFFAOYSA-N -1 3 289.408 2.794 40 0 CFABHM O=C([O-])[C@H](c1cccc(Cl)c1)N1CCCCC1 ZINC000008699006 534532032 /nfs/dbraw/zinc/53/20/32/534532032.db2.gz KKVIYWCZBHTQEB-LBPRGKRZSA-N -1 3 253.729 2.952 40 0 CFABHM CC(C)C(=O)NC(=S)Nc1cc(Cl)ccc1[O-] ZINC000008558118 346224545 /nfs/dbraw/zinc/22/45/45/346224545.db2.gz UPIZHFHLYXSJLA-UHFFFAOYSA-N -1 3 272.757 2.515 40 0 CFABHM O=Cc1cc(-c2ccc(F)c([N+](=O)[O-])c2)ccc1[O-] ZINC000096312877 347701140 /nfs/dbraw/zinc/70/11/40/347701140.db2.gz KEQAYKRZIPYREJ-UHFFFAOYSA-N -1 3 261.208 2.919 40 0 CFABHM C[C@@H]1CN(Cc2ccc(Cl)c(F)c2)C[C@H]1C(=O)[O-] ZINC000235356924 539999136 /nfs/dbraw/zinc/99/91/36/539999136.db2.gz MIWUYXRUKOAJSK-PSASIEDQSA-N -1 3 271.719 2.632 40 0 CFABHM N[C@@](C(=O)[O-])(c1ccccc1)c1ccc(Cl)cc1 ZINC000002047930 371715517 /nfs/dbraw/zinc/71/55/17/371715517.db2.gz LXCLWVBBUKDGOP-AWEZNQCLSA-N -1 3 261.708 2.627 40 0 CFABHM CC[C@@H](C)[C@@H](NC1=NC(C)(C)Cc2ccccc21)C(=O)[O-] ZINC000004024815 371829097 /nfs/dbraw/zinc/82/90/97/371829097.db2.gz HQLQNZBYCXGLRP-BXUZGUMPSA-N -1 3 288.391 2.857 40 0 CFABHM CN(CCCNC(=O)c1ccccc1[O-])c1ccccc1 ZINC000019838339 372193341 /nfs/dbraw/zinc/19/33/41/372193341.db2.gz BCFVFUXOQHXVFR-UHFFFAOYSA-N -1 3 284.359 2.649 40 0 CFABHM CCCOc1c(Cl)cc(Cl)cc1CNCC(=O)[O-] ZINC000062718168 373763739 /nfs/dbraw/zinc/76/37/39/373763739.db2.gz TWOALLCSTQXFHY-UHFFFAOYSA-N -1 3 292.162 2.956 40 0 CFABHM COc1c(Cl)cc(Cl)cc1CN[C@H](C)C(=O)[O-] ZINC000062717983 373764154 /nfs/dbraw/zinc/76/41/54/373764154.db2.gz HJFFRJJWACRYCI-ZCFIWIBFSA-N -1 3 278.135 2.565 40 0 CFABHM COC(=O)c1[n-]nc2c1cccc2OCc1ccccc1 ZINC000085210690 374798768 /nfs/dbraw/zinc/79/87/68/374798768.db2.gz VMBOLRBBENGLCE-UHFFFAOYSA-N -1 3 282.299 2.929 40 0 CFABHM COC(=O)c1n[n-]c2c1cccc2OCc1ccccc1 ZINC000085210690 374798777 /nfs/dbraw/zinc/79/87/77/374798777.db2.gz VMBOLRBBENGLCE-UHFFFAOYSA-N -1 3 282.299 2.929 40 0 CFABHM Cc1nc(-c2cccc(C(=O)[O-])c2)cc([C@@H]2CCCN2C)n1 ZINC000257281006 190026586 /nfs/dbraw/zinc/02/65/86/190026586.db2.gz ONHBYMFLNAKEQL-INIZCTEOSA-N -1 3 297.358 2.917 40 0 CFABHM CN1CCCC[C@@H]1c1csc([N-]c2cnccn2)n1 ZINC000257332340 190035793 /nfs/dbraw/zinc/03/57/93/190035793.db2.gz XWWBRVFNNICONS-LLVKDONJSA-N -1 3 275.381 2.834 40 0 CFABHM CCOC(=O)c1sc(-c2ccccc2F)nc1[O-] ZINC000218269542 382789996 /nfs/dbraw/zinc/78/99/96/382789996.db2.gz ALOJZHVEPYLTJO-UHFFFAOYSA-N -1 3 267.281 2.832 40 0 CFABHM C[C@H](NC(=O)c1ccc2[n-]c(Cl)nc2c1)C1CC1 ZINC000225976551 382824013 /nfs/dbraw/zinc/82/40/13/382824013.db2.gz MHMZQTZGIBZIAZ-ZETCQYMHSA-N -1 3 263.728 2.745 40 0 CFABHM CCO[C@@H](C)OC(=O)Nc1cc(Cl)ccc1[O-] ZINC000255187199 383477051 /nfs/dbraw/zinc/47/70/51/383477051.db2.gz BWCZXKPFYWJKMH-SSDOTTSWSA-N -1 3 259.689 2.977 40 0 CFABHM CC(C)C1CCC(c2nc3c(nc[n-]c3=O)[nH]2)CC1 ZINC000408723377 260029390 /nfs/dbraw/zinc/02/93/90/260029390.db2.gz UEYVNRXRUUDEIM-UHFFFAOYSA-N -1 3 260.341 2.988 40 0 CFABHM CC(C)C(=O)N1NC2=C(C[C@H](C)CC2)[C@@]1([O-])C(F)(F)F ZINC000000249094 393449148 /nfs/dbraw/zinc/44/91/48/393449148.db2.gz LISNBIPCAWVBFC-VDDIYKPWSA-N -1 3 292.301 2.528 40 0 CFABHM Cc1cccc2c(=O)c(C(=O)NC3CCCC3)c[n-]c12 ZINC000012498534 393472524 /nfs/dbraw/zinc/47/25/24/393472524.db2.gz GTVJMWYMKQUFFI-UHFFFAOYSA-N -1 3 270.332 2.921 40 0 CFABHM O=C([O-])COc1ccc2ccccc2c1CNC1CC1 ZINC000062717010 393627272 /nfs/dbraw/zinc/62/72/72/393627272.db2.gz XFSLGLVHIAVBRZ-UHFFFAOYSA-N -1 3 271.316 2.555 40 0 CFABHM O=C([O-])COc1ccc(CNCc2ccc(F)cc2)cc1 ZINC000062716801 393627625 /nfs/dbraw/zinc/62/76/25/393627625.db2.gz LTSPOWWPKXTZHP-UHFFFAOYSA-N -1 3 289.306 2.579 40 0 CFABHM CCOC(=O)c1coc2c1C([O-])=C[C@H](C(F)(F)F)C2 ZINC000085399192 393752389 /nfs/dbraw/zinc/75/23/89/393752389.db2.gz QSUCLWMNWRAIRT-LURJTMIESA-N -1 3 276.210 2.764 40 0 CFABHM CN1CCC[C@@H]1c1nccnc1-c1cccc(C(=O)[O-])c1 ZINC000257275714 393945207 /nfs/dbraw/zinc/94/52/07/393945207.db2.gz NQPVYOWRNPFAQE-CYBMUJFWSA-N -1 3 283.331 2.609 40 0 CFABHM COc1c2cccc([O-])c2n(C)c(=O)c1CC=C(C)C ZINC000005158927 170072201 /nfs/dbraw/zinc/07/22/01/170072201.db2.gz KBMGLVFFJUCSBR-UHFFFAOYSA-N -1 3 273.332 2.761 40 0 CFABHM O=C([O-])c1ccc(CNCCc2c[nH]c3ccccc23)o1 ZINC000008729727 170350276 /nfs/dbraw/zinc/35/02/76/170350276.db2.gz FGPGRACDYQBYNK-UHFFFAOYSA-N -1 3 284.315 2.791 40 0 CFABHM CCCCCCOc1ccc([C@@H](N)C(=O)[O-])cc1 ZINC000026894837 171502136 /nfs/dbraw/zinc/50/21/36/171502136.db2.gz VVBQMEUPCBBVLC-CYBMUJFWSA-N -1 3 251.326 2.730 40 0 CFABHM [O-]c1ccc2nnc3c(-c4ccccc4)cnn3c2c1 ZINC000040164001 174196848 /nfs/dbraw/zinc/19/68/48/174196848.db2.gz VESWUOKCTNUHND-UHFFFAOYSA-N -1 3 262.272 2.650 40 0 CFABHM CC(C)CN1CCC[C@H]1c1nccnc1[N-]c1cnccn1 ZINC000072384602 176388852 /nfs/dbraw/zinc/38/88/52/176388852.db2.gz IZOCJYNFFHTEHL-ZDUSSCGKSA-N -1 3 298.394 2.803 40 0 CFABHM COc1cc(N)ccc1Sc1nnc(C(F)(F)F)[n-]1 ZINC000078406699 177339094 /nfs/dbraw/zinc/33/90/94/177339094.db2.gz KXKMTGDEGGMXKU-UHFFFAOYSA-N -1 3 290.270 2.566 40 0 CFABHM COc1cc(N)ccc1Sc1nc(C(F)(F)F)n[n-]1 ZINC000078406699 177339095 /nfs/dbraw/zinc/33/90/95/177339095.db2.gz KXKMTGDEGGMXKU-UHFFFAOYSA-N -1 3 290.270 2.566 40 0 CFABHM N[C@@H](C(=O)[O-])c1c(Cl)ccc(Cl)c1Cl ZINC000166940907 295293554 /nfs/dbraw/zinc/29/35/54/295293554.db2.gz VDBKYCLUFBNFJB-SSDOTTSWSA-N -1 3 254.500 2.731 40 0 CFABHM Cc1cc(=O)[n-]c([C@]2(C)CCCN2C(=O)c2ccccc2)n1 ZINC000257252571 301375219 /nfs/dbraw/zinc/37/52/19/301375219.db2.gz JVFXHHJKTIQGKU-KRWDZBQOSA-N -1 3 297.358 2.642 40 0 CFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCC(C)C ZINC000074927476 347043219 /nfs/dbraw/zinc/04/32/19/347043219.db2.gz VWXXOBFWGNIMBA-UHFFFAOYSA-N -1 3 291.800 2.673 40 0 CFABHM O=c1[nH]c(=S)[n-]c2c1cnn2-c1ccc(F)c(Cl)c1 ZINC000085397994 179050457 /nfs/dbraw/zinc/05/04/57/179050457.db2.gz DMNSIFAAFUAKML-UHFFFAOYSA-N -1 3 296.714 2.976 40 0 CFABHM O=c1cc(-c2ccccc2Br)[nH]c(=S)[n-]1 ZINC000084122989 347457622 /nfs/dbraw/zinc/45/76/22/347457622.db2.gz IOAVMJFWMQAJKA-UHFFFAOYSA-N -1 3 283.150 2.862 40 0 CFABHM Cc1ccc(CN2CCC(CC(=O)[O-])CC2)s1 ZINC000093682236 347681764 /nfs/dbraw/zinc/68/17/64/347681764.db2.gz JGMFMVDGEHGWCS-UHFFFAOYSA-N -1 3 253.367 2.743 40 0 CFABHM O=c1cc(-c2ccc(Br)s2)nc[n-]1 ZINC000409428300 348601686 /nfs/dbraw/zinc/60/16/86/348601686.db2.gz DQFGDHNAGRAZHC-UHFFFAOYSA-N -1 3 257.112 2.673 40 0 CFABHM COc1cc(C(=O)OCCC(C)C)cc(OC)c1[O-] ZINC000001747274 371705137 /nfs/dbraw/zinc/70/51/37/371705137.db2.gz JCIVXRLPANLUIA-UHFFFAOYSA-N -1 3 268.309 2.612 40 0 CFABHM [O-]c1ccccc1C(=S)N1CCN(c2ccccc2)CC1 ZINC000005660538 371884972 /nfs/dbraw/zinc/88/49/72/371884972.db2.gz GNNILTXPLIPKMW-UHFFFAOYSA-N -1 3 298.411 2.890 40 0 CFABHM C[C@@]12CCCC[C@@H]1c1ccccc1C(NCC(=O)[O-])=N2 ZINC000012402604 371960444 /nfs/dbraw/zinc/96/04/44/371960444.db2.gz WULCKMSMQDDXRS-CZUORRHYSA-N -1 3 272.348 2.537 40 0 CFABHM O=C([N-]C1=NCCS1)C12CC3C[C@H](C1)CC[C@@H](C3)C2 ZINC000016778752 372119814 /nfs/dbraw/zinc/11/98/14/372119814.db2.gz MDEASSOXMDESDA-QOARYFPJSA-N -1 3 278.421 2.812 40 0 CFABHM COc1cc(Br)cc(/C=C(\C)[N+](=O)[O-])c1[O-] ZINC000016923645 372121362 /nfs/dbraw/zinc/12/13/62/372121362.db2.gz XPURYHCRELWOBD-ZZXKWVIFSA-N -1 3 288.097 2.801 40 0 CFABHM O=C(Nc1ccccc1)c1c[n-]c2ccccc2c1=O ZINC000032642420 372452421 /nfs/dbraw/zinc/45/24/21/372452421.db2.gz UWRLVHYLRTYGOM-UHFFFAOYSA-N -1 3 264.284 2.780 40 0 CFABHM O=C(Nc1ccccc1)c1cnc2ccccc2c1[O-] ZINC000032642420 372452423 /nfs/dbraw/zinc/45/24/23/372452423.db2.gz UWRLVHYLRTYGOM-UHFFFAOYSA-N -1 3 264.284 2.780 40 0 CFABHM O=C1[N-]C(=O)C(=CNc2cccc(C(F)(F)F)c2)S1 ZINC000036636137 372583420 /nfs/dbraw/zinc/58/34/20/372583420.db2.gz XGOVUYAOKBRSDT-YVMONPNESA-N -1 3 288.250 2.942 40 0 CFABHM Cc1nc(-c2cccc(Br)c2)cc(=O)[n-]1 ZINC000082326984 374737691 /nfs/dbraw/zinc/73/76/91/374737691.db2.gz PERGOMXOJYQSCA-UHFFFAOYSA-N -1 3 265.110 2.508 40 0 CFABHM CN1CCCC[C@H]1c1csc([N-]c2cnccn2)n1 ZINC000257332341 190035394 /nfs/dbraw/zinc/03/53/94/190035394.db2.gz XWWBRVFNNICONS-NSHDSACASA-N -1 3 275.381 2.834 40 0 CFABHM CCOC(=O)c1sc(-c2cccc(F)c2)nc1[O-] ZINC000142477685 378243632 /nfs/dbraw/zinc/24/36/32/378243632.db2.gz NJIJXHPIIHCJKS-UHFFFAOYSA-N -1 3 267.281 2.832 40 0 CFABHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C)c(N)c2)cc1 ZINC000000242116 169584573 /nfs/dbraw/zinc/58/45/73/169584573.db2.gz SIHBDEREPNFKER-UHFFFAOYSA-N -1 3 276.361 2.686 40 0 CFABHM O=C(NC1CCCCCC1)c1c[n-]c2ccccc2c1=O ZINC000022233872 393487600 /nfs/dbraw/zinc/48/76/00/393487600.db2.gz KMNJPKZUVXAKNZ-UHFFFAOYSA-N -1 3 284.359 2.981 40 0 CFABHM CC(C)NCc1cc(Cl)cc(Cl)c1OCC(=O)[O-] ZINC000062716998 393627746 /nfs/dbraw/zinc/62/77/46/393627746.db2.gz QGZFYLQUYSHBHR-UHFFFAOYSA-N -1 3 292.162 2.955 40 0 CFABHM CCOC(=O)c1coc2c1C([O-])=C[C@@H](C(F)(F)F)C2 ZINC000085399194 393752157 /nfs/dbraw/zinc/75/21/57/393752157.db2.gz QSUCLWMNWRAIRT-ZCFIWIBFSA-N -1 3 276.210 2.764 40 0 CFABHM CCC(=O)Nc1cc(C)c([O-])c(Br)c1 ZINC000216738566 393755750 /nfs/dbraw/zinc/75/57/50/393755750.db2.gz BGBBQEBFERYHHK-UHFFFAOYSA-N -1 3 258.115 2.812 40 0 CFABHM Cc1cc(=O)[n-]c(C=Cc2cn(C)nc2C(C)(C)C)n1 ZINC000287346159 394204549 /nfs/dbraw/zinc/20/45/49/394204549.db2.gz XETIYUNVGSIHNB-VOTSOKGWSA-N -1 3 272.352 2.692 40 0 CFABHM O=C(c1c[n-]c2ccccc2c1=O)N1CCCCCC1 ZINC000004861533 170032380 /nfs/dbraw/zinc/03/23/80/170032380.db2.gz OHZNTUUFTWKIAF-UHFFFAOYSA-N -1 3 270.332 2.544 40 0 CFABHM Nc1nnc(SCc2ccc([O-])c3ncccc23)s1 ZINC000005799592 170141709 /nfs/dbraw/zinc/14/17/09/170141709.db2.gz XHBNTFALQCBVJG-UHFFFAOYSA-N -1 3 290.373 2.666 40 0 CFABHM COc1ccc(CCNC(=S)c2ccccc2[O-])cc1 ZINC000009188133 170365479 /nfs/dbraw/zinc/36/54/79/170365479.db2.gz BOFXXKPGRVNVTG-UHFFFAOYSA-N -1 3 287.384 2.909 40 0 CFABHM NC(=S)Nc1ccc([O-])c(-c2nc3ccccc3o2)c1 ZINC000020154572 171038469 /nfs/dbraw/zinc/03/84/69/171038469.db2.gz VCEAINJRMZMSIO-UHFFFAOYSA-N -1 3 285.328 2.856 40 0 CFABHM Cc1cccc(Cl)c1CN1CCC(C(=O)[O-])CC1 ZINC000038539941 174145420 /nfs/dbraw/zinc/14/54/20/174145420.db2.gz FLWLZBJITSWFAJ-UHFFFAOYSA-N -1 3 267.756 2.945 40 0 CFABHM Cc1c(Cl)cccc1CN1CCC[C@@H](C(=O)[O-])C1 ZINC000038539514 174145659 /nfs/dbraw/zinc/14/56/59/174145659.db2.gz RORQZSFBGMKYFZ-GFCCVEGCSA-N -1 3 267.756 2.945 40 0 CFABHM CC(C)(C)OC(=O)N=c1[n-]c(C(C)(C)O)cs1 ZINC000039123789 174163825 /nfs/dbraw/zinc/16/38/25/174163825.db2.gz BFIZWPAPXCCVPQ-UHFFFAOYSA-N -1 3 258.343 2.718 40 0 CFABHM CCOC(=O)N1NC2=C(CCC[C@H]2C)[C@]1([O-])C(F)(F)F ZINC000409184580 279575917 /nfs/dbraw/zinc/57/59/17/279575917.db2.gz YFRDJSRFRPTTSG-XLDPMVHQSA-N -1 3 294.273 2.502 40 0 CFABHM CCc1c([O-])c2cccc(Br)c2[nH]c1=O ZINC000685937465 545574528 /nfs/dbraw/zinc/57/45/28/545574528.db2.gz VYBOCVJOKQQFLM-UHFFFAOYSA-N -1 3 268.110 2.971 40 0 CFABHM CCc1c([O-])[nH]c2c(Br)cccc2c1=O ZINC000685937465 545574526 /nfs/dbraw/zinc/57/45/26/545574526.db2.gz VYBOCVJOKQQFLM-UHFFFAOYSA-N -1 3 268.110 2.971 40 0 CFABHM CCOC(=O)N1NC2=C(CCC[C@H]2C)[C@@]1([O-])C(F)(F)F ZINC000000527753 346205554 /nfs/dbraw/zinc/20/55/54/346205554.db2.gz YFRDJSRFRPTTSG-VHSKPIJISA-N -1 3 294.273 2.502 40 0 CFABHM CN1CCC[C@@H]1c1nccnc1-c1ccc(C(=O)[O-])cc1 ZINC000257219192 540073453 /nfs/dbraw/zinc/07/34/53/540073453.db2.gz DFYWPHNJDWENMK-CYBMUJFWSA-N -1 3 283.331 2.609 40 0 CFABHM C[C@@]1(F)CC(F)(F)[C@@](C)(c2ccccc2F)[N-]C1=O ZINC000306145244 540166052 /nfs/dbraw/zinc/16/60/52/540166052.db2.gz VVZLJDYZZRQXQL-VXGBXAGGSA-N -1 3 275.245 2.924 40 0 CFABHM O=C([O-])[C@@H](c1cccc(Cl)c1)N1CCCCC1 ZINC000008699007 304097247 /nfs/dbraw/zinc/09/72/47/304097247.db2.gz KKVIYWCZBHTQEB-GFCCVEGCSA-N -1 3 253.729 2.952 40 0 CFABHM O=C([O-])[C@@H]1CCCCN1Cc1cccc(Cl)c1 ZINC000003754767 371816572 /nfs/dbraw/zinc/81/65/72/371816572.db2.gz APHRDQGKMBNFQL-LBPRGKRZSA-N -1 3 253.729 2.779 40 0 CFABHM O=C([O-])[C@@H](NCc1ccccc1)c1cccc(F)c1 ZINC000016158626 372101785 /nfs/dbraw/zinc/10/17/85/372101785.db2.gz DOOPSHUSXZXUSH-AWEZNQCLSA-N -1 3 259.280 2.741 40 0 CFABHM CCCC[C@@H](CC)C[N-]S(=O)(=O)c1c(C)noc1C ZINC000028048488 372356797 /nfs/dbraw/zinc/35/67/97/372356797.db2.gz DNJAFUFDZZTCIE-GFCCVEGCSA-N -1 3 288.413 2.786 40 0 CFABHM CCCOc1ccccc1CN[C@H](CCSC)C(=O)[O-] ZINC000062718127 373763341 /nfs/dbraw/zinc/76/33/41/373763341.db2.gz CVBYKXXZQFZXHC-CYBMUJFWSA-N -1 3 297.420 2.771 40 0 CFABHM [O-]c1ccc(CN2CCCC2)cc1Br ZINC000098012815 375590016 /nfs/dbraw/zinc/59/00/16/375590016.db2.gz XVUAEILJFSUCNX-UHFFFAOYSA-N -1 3 256.143 2.751 40 0 CFABHM CS(=O)(=O)[N-]c1ccc(C(=O)OC2CCCCC2)cc1 ZINC000000147036 169554014 /nfs/dbraw/zinc/55/40/14/169554014.db2.gz MBTKNFDGTYJHCB-UHFFFAOYSA-N -1 3 297.376 2.548 40 0 CFABHM C[C@]1(C(=O)[O-])CN(Cc2ccccc2)C[C@@H]1C(F)(F)F ZINC000199548474 382772049 /nfs/dbraw/zinc/77/20/49/382772049.db2.gz BTZYNZIGVLOIEE-AAEUAGOBSA-N -1 3 287.281 2.772 40 0 CFABHM O=C([O-])COc1ccc(Cl)cc1CNC1CCCC1 ZINC000062717123 393627264 /nfs/dbraw/zinc/62/72/64/393627264.db2.gz VORXMDMHLRMVSD-UHFFFAOYSA-N -1 3 283.755 2.836 40 0 CFABHM CCOC(=O)N1NC2=C(C[C@@H](C)CC2)[C@]1([O-])C(F)(F)F ZINC000409055361 393627851 /nfs/dbraw/zinc/62/78/51/393627851.db2.gz KZBTYCAFLBMHHN-RNSXUZJQSA-N -1 3 294.273 2.502 40 0 CFABHM C[C@H](c1onc(-c2ccc(F)cc2)c1C(=O)[O-])N(C)C ZINC000096296899 393817900 /nfs/dbraw/zinc/81/79/00/393817900.db2.gz WJWNZNFEQIIEAE-MRVPVSSYSA-N -1 3 278.283 2.802 40 0 biogenic,in-vitro CFABHM Cc1ccc2c(c1)[n-]cc(C(=O)NC1CCCC1)c2=O ZINC000004861601 170032205 /nfs/dbraw/zinc/03/22/05/170032205.db2.gz ZRUAWOOJOLIPKA-UHFFFAOYSA-N -1 3 270.332 2.509 40 0 CFABHM COc1ccc(CN2CCC[C@@H](C(=O)[O-])C2)cc1Cl ZINC000008209188 170324951 /nfs/dbraw/zinc/32/49/51/170324951.db2.gz WCDKPFLDAFIOOB-LLVKDONJSA-N -1 3 283.755 2.645 40 0 CFABHM CCOc1cc([O-])c(C(C)=O)cc1Br ZINC000020133899 171022006 /nfs/dbraw/zinc/02/20/06/171022006.db2.gz MBOFCJIJELUIRJ-UHFFFAOYSA-N -1 3 259.099 2.756 40 0 CFABHM COc1c([O-])cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2 ZINC000005998641 277790993 /nfs/dbraw/zinc/79/09/93/277790993.db2.gz QUAPPCXFYKSDSV-LBPRGKRZSA-N -1 3 286.283 2.813 40 0 endogenous,in-man CFABHM CCOC(=O)N1NC2=C(CCC[C@H]2C)[C@@]1([O-])C(F)(F)F ZINC000409184579 279575995 /nfs/dbraw/zinc/57/59/95/279575995.db2.gz YFRDJSRFRPTTSG-SOCHQFKDSA-N -1 3 294.273 2.502 40 0 CFABHM N[C@@H](CC(=O)[O-])c1c(F)ccc(Cl)c1Cl ZINC000090693947 303447687 /nfs/dbraw/zinc/44/76/87/303447687.db2.gz JBTUDZTVMVJOFL-LURJTMIESA-N -1 3 252.072 2.607 40 0 CFABHM O=C([O-])[C@@H](c1ccc(Cl)cc1)N1CCCCC1 ZINC000008699005 230370712 /nfs/dbraw/zinc/37/07/12/230370712.db2.gz GVUFGNDFXXGVQW-GFCCVEGCSA-N -1 3 253.729 2.952 40 0 CFABHM CCC[C@@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000033759552 346312975 /nfs/dbraw/zinc/31/29/75/346312975.db2.gz GQPYDTQICUBTNL-SECBINFHSA-N -1 3 291.800 2.816 40 0 CFABHM Cc1ccc(-n2ncc3c2[n-]c(=S)[nH]c3=O)cc1Cl ZINC000085398006 179050406 /nfs/dbraw/zinc/05/04/06/179050406.db2.gz ATDNGYYZTOMHAE-UHFFFAOYSA-N -1 3 292.751 2.733 40 0 CFABHM [O-]c1ccc(I)c2cccnc12 ZINC000001684366 371697073 /nfs/dbraw/zinc/69/70/73/371697073.db2.gz SUQZNPQQZDQDPJ-UHFFFAOYSA-N -1 3 271.057 2.545 40 0 CFABHM O=C(NCc1ccccc1)c1c[n-]c2ccc(F)cc2c1=O ZINC000012481183 371966672 /nfs/dbraw/zinc/96/66/72/371966672.db2.gz NNIZKZMXGCKNPE-UHFFFAOYSA-N -1 3 296.301 2.597 40 0 CFABHM CCOc1nnc(-c2ccc(Br)cc2)[n-]1 ZINC000013608836 372036564 /nfs/dbraw/zinc/03/65/64/372036564.db2.gz CYRRZFYHLBDEMH-UHFFFAOYSA-N -1 3 268.114 2.633 40 0 CFABHM CCOc1nc(-c2ccc(Br)cc2)n[n-]1 ZINC000013608836 372036566 /nfs/dbraw/zinc/03/65/66/372036566.db2.gz CYRRZFYHLBDEMH-UHFFFAOYSA-N -1 3 268.114 2.633 40 0 CFABHM CCOc1n[n-]c(-c2ccc(Br)cc2)n1 ZINC000013608836 372036574 /nfs/dbraw/zinc/03/65/74/372036574.db2.gz CYRRZFYHLBDEMH-UHFFFAOYSA-N -1 3 268.114 2.633 40 0 CFABHM O=c1[n-]cnc2nc(-c3ccco3)c(-c3ccco3)nc12 ZINC000015134139 372080178 /nfs/dbraw/zinc/08/01/78/372080178.db2.gz XBASKXDWDCWTRD-UHFFFAOYSA-N -1 3 280.243 2.645 40 0 CFABHM Cc1ccc(Nc2[n-]c(=O)nc(N)c2N=O)cc1C ZINC000018085604 372140262 /nfs/dbraw/zinc/14/02/62/372140262.db2.gz BKBJHMRJDCRBGU-UHFFFAOYSA-N -1 3 259.269 2.523 40 0 CFABHM CCN(CC(=O)[O-])Cc1cc(Cl)ccc1Cl ZINC000079420440 374610055 /nfs/dbraw/zinc/61/00/55/374610055.db2.gz FBTNDKLNOJBGMS-UHFFFAOYSA-N -1 3 262.136 2.900 40 0 CFABHM Cn1ncc(Cl)c1C=Cc1cc(=O)[n-]c(C2CC2)n1 ZINC000333941900 378879905 /nfs/dbraw/zinc/87/99/05/378879905.db2.gz PMSNXBLTIHIIKM-SNAWJCMRSA-N -1 3 276.727 2.617 40 0 CFABHM CCCCNC(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225973818 382824088 /nfs/dbraw/zinc/82/40/88/382824088.db2.gz QAPLLEJJMXDMAH-UHFFFAOYSA-N -1 3 251.717 2.746 40 0 CFABHM O=c1c2c(cc3oc(-c4ccccc4)cc([O-])c1-3)OCO2 ZINC000000517458 285216702 /nfs/dbraw/zinc/21/67/02/285216702.db2.gz NJIUXIXNVAHRDW-UHFFFAOYSA-N -1 3 282.251 2.894 40 0 endogenous,in-man CFABHM O=C([O-])c1ccccc1N1CCN(Cc2ccccc2)CC1 ZINC000012608016 393475899 /nfs/dbraw/zinc/47/58/99/393475899.db2.gz FJUPXLLPYKXHPF-UHFFFAOYSA-N -1 3 296.370 2.707 40 0 CFABHM CCOC(=O)N1NC2=C(C[C@@H](C)CC2)[C@@]1([O-])C(F)(F)F ZINC000409055356 393627826 /nfs/dbraw/zinc/62/78/26/393627826.db2.gz KZBTYCAFLBMHHN-DKCNOQQISA-N -1 3 294.273 2.502 40 0 CFABHM O=c1cc(C(F)(F)F)nc(Nc2ccccc2)[n-]1 ZINC000009264661 170369285 /nfs/dbraw/zinc/36/92/85/170369285.db2.gz JOHZVKVOKACSTI-UHFFFAOYSA-N -1 3 255.199 2.945 40 0 CFABHM Cc1cccc2c(=O)c(C(=O)N3CCC(C)CC3)c[n-]c12 ZINC000035288702 172106033 /nfs/dbraw/zinc/10/60/33/172106033.db2.gz WVCHSQJJULFAIM-UHFFFAOYSA-N -1 3 284.359 2.709 40 0 CFABHM Nc1ccc(-c2nc3cc(Cl)cnc3o2)c([O-])c1 ZINC000078406926 177338791 /nfs/dbraw/zinc/33/87/91/177338791.db2.gz ONSXOYKDUJNDIH-UHFFFAOYSA-N -1 3 261.668 2.831 40 0 CFABHM COc1ccc(C=C2SC(=O)[N-]C2=O)cc1Cl ZINC000106692280 277399176 /nfs/dbraw/zinc/39/91/76/277399176.db2.gz ZEAJNJOIMXPKDP-UITAMQMPSA-N -1 3 269.709 2.673 40 0 CFABHM O=C1[N-]c2cc(C(F)(F)F)cc(C(F)(F)F)c2C1=O ZINC000022223461 280302574 /nfs/dbraw/zinc/30/25/74/280302574.db2.gz MHXLRGYCYYYJJB-UHFFFAOYSA-N -1 3 283.127 2.859 40 0 CFABHM COc1cc2c(cc1OC)[C@@H](C)[P@@](C)(=O)C=C2[O-] ZINC000001582213 295040900 /nfs/dbraw/zinc/04/09/00/295040900.db2.gz WVIRVASZLZIEDG-CVJBHZAOSA-N -1 3 268.249 2.954 40 0 CFABHM Cc1cc(C)cc(-n2ncc3c2[n-]c(=S)[nH]c3=O)c1 ZINC000085397976 179050523 /nfs/dbraw/zinc/05/05/23/179050523.db2.gz YTUKTANKQCFTAI-UHFFFAOYSA-N -1 3 272.333 2.801 40 0 CFABHM COc1ccc(C)cc1-n1ncc2c1[n-]c(=S)[nH]c2=O ZINC000085397988 179050598 /nfs/dbraw/zinc/05/05/98/179050598.db2.gz SFAOZNUQEJGHNW-UHFFFAOYSA-N -1 3 288.332 2.501 40 0 CFABHM C[C@]1(C(=O)[O-])CN(Cc2ccccc2)C[C@H]1C(F)(F)F ZINC000253380188 291374951 /nfs/dbraw/zinc/37/49/51/291374951.db2.gz BTZYNZIGVLOIEE-YPMHNXCESA-N -1 3 287.281 2.772 40 0 CFABHM Nc1ccccc1C(=O)Nc1ccc(Cl)cc1[O-] ZINC000000048587 371517102 /nfs/dbraw/zinc/51/71/02/371517102.db2.gz YIXAHDXPVFEFJZ-UHFFFAOYSA-N -1 3 262.696 2.880 40 0 CFABHM CCCn1nnnc1[N-]C(=O)/C=C/c1ccc(C(C)C)cc1 ZINC000000569509 371641671 /nfs/dbraw/zinc/64/16/71/371641671.db2.gz LTLJJKLVVWBIAV-JXMROGBWSA-N -1 3 299.378 2.858 40 0 CFABHM Cc1csc([N-][C@@H](O)C(Cl)(Cl)Cl)n1 ZINC000002031725 371713050 /nfs/dbraw/zinc/71/30/50/371713050.db2.gz YBDBWBPZAOBOJQ-BYPYZUCNSA-N -1 3 261.561 2.552 40 0 CFABHM N[C@](C(=O)[O-])(c1ccccc1)c1ccc(Cl)cc1 ZINC000001675136 371697247 /nfs/dbraw/zinc/69/72/47/371697247.db2.gz LXCLWVBBUKDGOP-CQSZACIVSA-N -1 3 261.708 2.627 40 0 CFABHM O=S(=O)([N-]c1ccc(F)cc1)c1ccc2c(c1)CCN2 ZINC000034955669 372520330 /nfs/dbraw/zinc/52/03/30/372520330.db2.gz YRSXBIQUSZWFJU-UHFFFAOYSA-N -1 3 292.335 2.595 40 0 CFABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)c3ccco3)c2)n1 ZINC000047318293 373087597 /nfs/dbraw/zinc/08/75/97/373087597.db2.gz JXVLYIOWRDBYIU-UHFFFAOYSA-N -1 3 295.298 2.591 40 0 CFABHM CSCC[C@H](NCc1c(F)cccc1Cl)C(=O)[O-] ZINC000062717911 373763429 /nfs/dbraw/zinc/76/34/29/373763429.db2.gz DWJBISZBMSXVTL-NSHDSACASA-N -1 3 291.775 2.775 40 0 CFABHM CS(=O)(=O)c1cn[n-]c1-c1ccc(Cl)cc1Cl ZINC000095097886 375415901 /nfs/dbraw/zinc/41/59/01/375415901.db2.gz RCSPCOTUJPARBQ-UHFFFAOYSA-N -1 3 291.159 2.787 40 0 CFABHM CS(=O)(=O)c1c[n-]nc1-c1ccc(Cl)cc1Cl ZINC000095097886 375415907 /nfs/dbraw/zinc/41/59/07/375415907.db2.gz RCSPCOTUJPARBQ-UHFFFAOYSA-N -1 3 291.159 2.787 40 0 CFABHM O=C([O-])c1ccc([C@@H]2CCCN(Cc3ccccn3)C2)nc1 ZINC000257336258 190036580 /nfs/dbraw/zinc/03/65/80/190036580.db2.gz YNRQALOVKHIKPN-CQSZACIVSA-N -1 3 297.358 2.554 40 0 CFABHM C[C@@H](NC(=S)Nc1ncccc1[O-])c1ccccc1 ZINC000223956795 382808221 /nfs/dbraw/zinc/80/82/21/382808221.db2.gz UYAANJDQYJBFJV-SNVBAGLBSA-N -1 3 273.361 2.835 40 0 CFABHM C[C@@]1(C(=O)[O-])CN(Cc2ccccc2)C[C@H]1C(F)(F)F ZINC000253380187 383453740 /nfs/dbraw/zinc/45/37/40/383453740.db2.gz BTZYNZIGVLOIEE-DGCLKSJQSA-N -1 3 287.281 2.772 40 0 CFABHM CCC(C)(C)[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000224825919 130805386 /nfs/dbraw/zinc/80/53/86/130805386.db2.gz FCCNQXVEHFZGNX-UHFFFAOYSA-N -1 3 291.800 2.816 40 0 CFABHM [O-]c1ccc(I)cc1C(F)F ZINC000575628906 395091929 /nfs/dbraw/zinc/09/19/29/395091929.db2.gz FYEHKOLBCJLYHS-UHFFFAOYSA-N -1 3 270.016 2.934 40 0 CFABHM Cc1cc(Cl)ccc1CN1CCC(C(=O)[O-])CC1 ZINC000038539800 174145534 /nfs/dbraw/zinc/14/55/34/174145534.db2.gz HXSFGMNVZXWFFC-UHFFFAOYSA-N -1 3 267.756 2.945 40 0 CFABHM CCCc1oc(C)c(C(=O)[O-])c1CN1CCCC1 ZINC000039986430 174181736 /nfs/dbraw/zinc/18/17/36/174181736.db2.gz QZTQSBOCRPMSRY-UHFFFAOYSA-N -1 3 251.326 2.835 40 0 CFABHM COC(=O)c1ccc(-c2nc3cc(N)c([O-])cc3o2)cc1 ZINC000021302973 277153660 /nfs/dbraw/zinc/15/36/60/277153660.db2.gz HYMVXXQIUSYBLL-UHFFFAOYSA-N -1 3 284.271 2.569 40 0 CFABHM O=C(NC1CCCCC1)c1nc(Cl)c(Cl)[n-]1 ZINC000090133192 347543880 /nfs/dbraw/zinc/54/38/80/347543880.db2.gz GCLSLQIIZKHMRI-UHFFFAOYSA-N -1 3 262.140 2.779 40 0 CFABHM COc1ccc(Cl)cc1-c1cc(=O)[n-]c(=S)[nH]1 ZINC000409433249 348601514 /nfs/dbraw/zinc/60/15/14/348601514.db2.gz ZFPBANGUIBKLEI-UHFFFAOYSA-N -1 3 268.725 2.800 40 0 CFABHM CCC(CC)[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000223264394 539992314 /nfs/dbraw/zinc/99/23/14/539992314.db2.gz JSSKVOUNEBHKDC-UHFFFAOYSA-N -1 3 291.800 2.816 40 0 CFABHM CCOC(=O)c1[n-]c2cc(Br)ccc2c1C=O ZINC000003679811 371814625 /nfs/dbraw/zinc/81/46/25/371814625.db2.gz NSOKODKCMXZQQB-UHFFFAOYSA-N -1 3 296.120 2.920 40 0 CFABHM CC(C)Cc1oc(C(=O)[O-])cc1CN1CCCC1 ZINC000004698516 371874262 /nfs/dbraw/zinc/87/42/62/371874262.db2.gz ALGDJGFFQUVHJN-UHFFFAOYSA-N -1 3 251.326 2.772 40 0 CFABHM CCCC[C@H](CC)C[N-]S(=O)(=O)c1c(C)noc1C ZINC000028048490 372357518 /nfs/dbraw/zinc/35/75/18/372357518.db2.gz DNJAFUFDZZTCIE-LBPRGKRZSA-N -1 3 288.413 2.786 40 0 CFABHM CCOc1c(Cl)cc(Cl)cc1CN[C@H](C)C(=O)[O-] ZINC000062717987 373763276 /nfs/dbraw/zinc/76/32/76/373763276.db2.gz BKFAGTFUTAQMOA-SSDOTTSWSA-N -1 3 292.162 2.955 40 0 CFABHM CC[C@@H]1CO[C@@]2(C1)CCCN(C(=O)c1cccc([O-])c1)C2 ZINC000096222038 375479399 /nfs/dbraw/zinc/47/93/99/375479399.db2.gz DPDIJVFCMSXZMZ-SUMWQHHRSA-N -1 3 289.375 2.814 40 0 CFABHM C[C@@H]1CCCCN1Cc1cnn(-c2ccccc2C(=O)[O-])c1 ZINC000257232655 190017322 /nfs/dbraw/zinc/01/73/22/190017322.db2.gz GLVZHYLLZHFEEU-CYBMUJFWSA-N -1 3 299.374 2.945 40 0 CFABHM CCOC(=O)c1sc(Cc2ccccc2)nc1[O-] ZINC000147003845 378251201 /nfs/dbraw/zinc/25/12/01/378251201.db2.gz RXHKIPVMUGEVBU-UHFFFAOYSA-N -1 3 263.318 2.616 40 0 CFABHM C[C@]1(c2ccccc2F)[N-]C(=O)[C@@](C)(F)CC1(F)F ZINC000306145243 382452975 /nfs/dbraw/zinc/45/29/75/382452975.db2.gz VVZLJDYZZRQXQL-NWDGAFQWSA-N -1 3 275.245 2.924 40 0 CFABHM C[C@]1(C(F)(F)F)CN(Cc2ccccc2)C[C@@H]1C(=O)[O-] ZINC000199548687 382771983 /nfs/dbraw/zinc/77/19/83/382771983.db2.gz JKIHXSAFHMAOAR-YPMHNXCESA-N -1 3 287.281 2.772 40 0 CFABHM Cc1ccc(-c2nn(C)c(=O)c3ccccc32)c([O-])c1 ZINC000005542545 393461561 /nfs/dbraw/zinc/46/15/61/393461561.db2.gz DQQMOHZKMORQJT-UHFFFAOYSA-N -1 3 266.300 2.615 40 0 CFABHM O=C([O-])CCCNCc1cc2ccccc2nc1Cl ZINC000062718213 393627683 /nfs/dbraw/zinc/62/76/83/393627683.db2.gz ZUFCNKZTATYAMD-UHFFFAOYSA-N -1 3 278.739 2.843 40 0 CFABHM Nc1cccc(-c2nc(-c3ccccc3)cc(=O)[n-]2)c1 ZINC000071397944 176151794 /nfs/dbraw/zinc/15/17/94/176151794.db2.gz HKJKRLRKMMOFRF-UHFFFAOYSA-N -1 3 263.300 2.686 40 0 CFABHM CCOC(=O)N1NC2=C(C[C@@H](C)CC2)[C@]1([O-])C(F)(F)F ZINC000409055359 279575912 /nfs/dbraw/zinc/57/59/12/279575912.db2.gz KZBTYCAFLBMHHN-LAEOZQHASA-N -1 3 294.273 2.502 40 0 CFABHM C[C@@]12CCCC[C@H]1c1ccccc1C(NCC(=O)[O-])=N2 ZINC000000110136 289221591 /nfs/dbraw/zinc/22/15/91/289221591.db2.gz WULCKMSMQDDXRS-XJKSGUPXSA-N -1 3 272.348 2.537 40 0 CFABHM CN(C)[C@@](C)(C(=O)[O-])c1ccc(Cl)cc1Cl ZINC000037357566 289335989 /nfs/dbraw/zinc/33/59/89/289335989.db2.gz RQDTXIBYJYXCSC-LLVKDONJSA-N -1 3 262.136 2.855 40 0 CFABHM O=c1[n-]cncc1-c1cc(F)ccc1C(F)(F)F ZINC000096312787 347701329 /nfs/dbraw/zinc/70/13/29/347701329.db2.gz NRUDQIFXVINDBP-UHFFFAOYSA-N -1 3 258.174 2.595 40 0 CFABHM CON(C)C(=O)c1ccc(-c2ccc([O-])c(C=O)c2)cc1 ZINC000096312834 347701344 /nfs/dbraw/zinc/70/13/44/347701344.db2.gz IOZWTLYQBQCWNS-UHFFFAOYSA-N -1 3 285.299 2.505 40 0 CFABHM Cc1nc(-c2ccc(Br)s2)cc(=O)[n-]1 ZINC000409432254 348601437 /nfs/dbraw/zinc/60/14/37/348601437.db2.gz VLZVVUJTELPWNX-UHFFFAOYSA-N -1 3 271.139 2.982 40 0 CFABHM O=C([O-])c1ccccc1CN1CCNC[C@H]1c1ccccc1 ZINC000585182259 348737595 /nfs/dbraw/zinc/73/75/95/348737595.db2.gz DFLIWVKPGRGRTB-KRWDZBQOSA-N -1 3 296.370 2.531 40 0 CFABHM O=C([O-])[C@@H](c1ccc(F)cc1F)N1CCCCC1 ZINC000008699015 304096946 /nfs/dbraw/zinc/09/69/46/304096946.db2.gz UARQIWSOZJIUDL-GFCCVEGCSA-N -1 3 255.264 2.576 40 0 CFABHM CC(C)CCCCOc1ccc([C@@H]2NC(=O)[N-]C2=O)cc1 ZINC000002097443 371715120 /nfs/dbraw/zinc/71/51/20/371715120.db2.gz ZYLHWZGPHFXFST-AWEZNQCLSA-N -1 3 290.363 2.772 40 0 CFABHM COc1ccc(CCC(=O)c2c(O)cc([O-])cc2O)cc1 ZINC000002566000 371738285 /nfs/dbraw/zinc/73/82/85/371738285.db2.gz YQNPVOBVGNGYHD-UHFFFAOYSA-N -1 3 288.299 2.628 40 0 CFABHM Cc1cc(=O)[n-]c([C@@H]2CCCN2C(=O)[C@@H]2CC=CCC2)n1 ZINC000019118026 372148683 /nfs/dbraw/zinc/14/86/83/372148683.db2.gz KEIADYQKRRMQEF-OLZOCXBDSA-N -1 3 287.363 2.510 40 0 CFABHM Cc1cc(C)c(C2=CC(C(F)(F)F)=NCCN2)c([O-])c1 ZINC000021523171 372241604 /nfs/dbraw/zinc/24/16/04/372241604.db2.gz GMHMCXLFFVSZDD-UHFFFAOYSA-N -1 3 284.281 2.848 40 0 CFABHM CC[C@@H]1CO[C@]2(C1)CCCN(C(=O)c1cccc([O-])c1)C2 ZINC000096222041 375479563 /nfs/dbraw/zinc/47/95/63/375479563.db2.gz DPDIJVFCMSXZMZ-GUYCJALGSA-N -1 3 289.375 2.814 40 0 CFABHM C[C@@]1(C(F)(F)F)CN(Cc2ccccc2)C[C@@H]1C(=O)[O-] ZINC000199548701 382772088 /nfs/dbraw/zinc/77/20/88/382772088.db2.gz JKIHXSAFHMAOAR-DGCLKSJQSA-N -1 3 287.281 2.772 40 0 CFABHM Cc1ccc(CNCc2ccc(OCC(=O)[O-])cc2)cc1 ZINC000062716813 393627656 /nfs/dbraw/zinc/62/76/56/393627656.db2.gz ZBMPHACXTSDJDN-UHFFFAOYSA-N -1 3 285.343 2.748 40 0 CFABHM CC[C@@H](C)[C@H](NC1=NC(C)(C)Cc2ccccc21)C(=O)[O-] ZINC000000517995 286807986 /nfs/dbraw/zinc/80/79/86/286807986.db2.gz HQLQNZBYCXGLRP-RISCZKNCSA-N -1 3 288.391 2.857 40 0 CFABHM COc1ccc(Oc2cccc([C@H](N)C(=O)[O-])c2)cc1 ZINC000072196886 176339114 /nfs/dbraw/zinc/33/91/14/176339114.db2.gz MCIGJOFNTOORCZ-AWEZNQCLSA-N -1 3 273.288 2.572 40 0 CFABHM Cc1cc(C)c([N-]S(=O)(=O)c2ccc(F)cc2)c(N)c1 ZINC000216934384 280394840 /nfs/dbraw/zinc/39/48/40/280394840.db2.gz KAKJQTIZSVIVQC-UHFFFAOYSA-N -1 3 294.351 2.826 40 0 CFABHM O=c1[nH]c(=S)[n-]c2c1cnn2-c1ccc(Cl)cc1F ZINC000085397996 179050677 /nfs/dbraw/zinc/05/06/77/179050677.db2.gz DZINAPZBAFRFLB-UHFFFAOYSA-N -1 3 296.714 2.976 40 0 CFABHM COc1ccccc1-c1nc2c([n-]1)ncnc2Cl ZINC000096311424 347701221 /nfs/dbraw/zinc/70/12/21/347701221.db2.gz MLNXTHGNMGCXMZ-UHFFFAOYSA-N -1 3 260.684 2.682 40 0 CFABHM O=c1[n-]cncc1-c1cc(OC(F)(F)F)ccc1Cl ZINC000096312766 347701286 /nfs/dbraw/zinc/70/12/86/347701286.db2.gz GYSHXMJCCPFALZ-UHFFFAOYSA-N -1 3 290.628 2.989 40 0 CFABHM CC(=O)Nc1ccc(-c2ccc([O-])c(C=O)c2)cc1 ZINC000096312791 347701377 /nfs/dbraw/zinc/70/13/77/347701377.db2.gz ZLGABQKBZRAASS-UHFFFAOYSA-N -1 3 255.273 2.830 40 0 CFABHM CCc1c([O-])nc(-c2ccc(Br)cc2)oc1=O ZINC000019419270 372161874 /nfs/dbraw/zinc/16/18/74/372161874.db2.gz QHDKAAPKWVNROQ-UHFFFAOYSA-N -1 3 296.120 2.732 40 0 CFABHM CC(C)Nc1nc([C@H](C)n2cnc3ccccc32)cc(=O)[n-]1 ZINC000019450224 372164873 /nfs/dbraw/zinc/16/48/73/372164873.db2.gz GVDKWAYDVOXGPJ-NSHDSACASA-N -1 3 297.362 2.549 40 0 CFABHM CC(C)Oc1ccc(Cl)cc1CN[C@H](C)C(=O)[O-] ZINC000062718268 373764092 /nfs/dbraw/zinc/76/40/92/373764092.db2.gz BIVYWRQPRLFKSU-SECBINFHSA-N -1 3 271.744 2.690 40 0 CFABHM CN1CCC[C@H]1c1nccnc1-c1ccc(C(=O)[O-])cc1 ZINC000257219193 383493650 /nfs/dbraw/zinc/49/36/50/383493650.db2.gz DFYWPHNJDWENMK-ZDUSSCGKSA-N -1 3 283.331 2.609 40 0 CFABHM CC[C@H]1CO[C@]2(C1)CCCN(C(=O)c1cccc([O-])c1)C2 ZINC000096222040 256828439 /nfs/dbraw/zinc/82/84/39/256828439.db2.gz DPDIJVFCMSXZMZ-DYVFJYSZSA-N -1 3 289.375 2.814 40 0 CFABHM O=C([O-])COc1c(Cl)cc(Cl)cc1CNC1CC1 ZINC000062716997 393627201 /nfs/dbraw/zinc/62/72/01/393627201.db2.gz JRJWHXFZLUVSMG-UHFFFAOYSA-N -1 3 290.146 2.709 40 0 CFABHM CCN1CCc2c(sc(-n3cccc3)c2C(=O)[O-])C1 ZINC000096516204 393836496 /nfs/dbraw/zinc/83/64/96/393836496.db2.gz LIZLNKAOWXTWJH-UHFFFAOYSA-N -1 3 276.361 2.615 40 0 CFABHM COc1ccc([C@H]2CC(=O)Oc3cc(O)cc([O-])c32)cc1 ZINC000013459646 286377336 /nfs/dbraw/zinc/37/73/36/286377336.db2.gz OKBWVJGQTFYYQA-GFCCVEGCSA-N -1 3 286.283 2.547 40 0 biogenic,in-vitro CFABHM CCCCCCS(=O)(=O)[N-]c1ccccc1O ZINC000005729258 170133934 /nfs/dbraw/zinc/13/39/34/170133934.db2.gz HEKJVTZEMFSVFB-UHFFFAOYSA-N -1 3 257.355 2.714 40 0 CFABHM CC(C)(C)C(=O)NC(=S)Nc1cc(Cl)ccc1[O-] ZINC000008555970 170340228 /nfs/dbraw/zinc/34/02/28/170340228.db2.gz YWRXYUAMWNXQQV-UHFFFAOYSA-N -1 3 286.784 2.905 40 0 CFABHM O=C([O-])[C@H](NCc1ccccc1)c1cccc(F)c1 ZINC000016158628 170688798 /nfs/dbraw/zinc/68/87/98/170688798.db2.gz DOOPSHUSXZXUSH-CQSZACIVSA-N -1 3 259.280 2.741 40 0 CFABHM Cc1nc(-c2ccccc2Br)cc(=O)[n-]1 ZINC000082572439 178110551 /nfs/dbraw/zinc/11/05/51/178110551.db2.gz QWJCPBHHYLFUQA-UHFFFAOYSA-N -1 3 265.110 2.508 40 0 CFABHM CCOC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)[n-]1 ZINC000085385854 179046275 /nfs/dbraw/zinc/04/62/75/179046275.db2.gz HWKANJDBGSBFDE-UHFFFAOYSA-N -1 3 285.225 2.667 40 0 CFABHM CCOC(=O)c1nc(-c2cccc(C(F)(F)F)c2)n[n-]1 ZINC000085385854 179046277 /nfs/dbraw/zinc/04/62/77/179046277.db2.gz HWKANJDBGSBFDE-UHFFFAOYSA-N -1 3 285.225 2.667 40 0 CFABHM CCc1ccc(-n2ncc3c2[n-]c(=S)[nH]c3=O)cc1 ZINC000085397997 179050589 /nfs/dbraw/zinc/05/05/89/179050589.db2.gz ZTIONPMRNSPTHT-UHFFFAOYSA-N -1 3 272.333 2.746 40 0 CFABHM O=c1cc(-c2ccc(Br)s2)[nH]c(=S)[n-]1 ZINC000084122900 347457161 /nfs/dbraw/zinc/45/71/61/347457161.db2.gz BGKHDTLIEKTAHT-UHFFFAOYSA-N -1 3 289.179 2.923 40 0 CFABHM CCCCNc1nc(Cl)[n-]c2nc(Cl)nc1-2 ZINC000001593947 371684491 /nfs/dbraw/zinc/68/44/91/371684491.db2.gz GKSGZEFNTHQMQY-UHFFFAOYSA-N -1 3 260.128 2.872 40 0 CFABHM CCCCNc1[n-]c(Cl)nc2nc(Cl)nc1-2 ZINC000001593947 371684497 /nfs/dbraw/zinc/68/44/97/371684497.db2.gz GKSGZEFNTHQMQY-UHFFFAOYSA-N -1 3 260.128 2.872 40 0 CFABHM CCCCNc1nc(Cl)nc2[n-]c(Cl)nc21 ZINC000001593947 371684500 /nfs/dbraw/zinc/68/45/00/371684500.db2.gz GKSGZEFNTHQMQY-UHFFFAOYSA-N -1 3 260.128 2.872 40 0 CFABHM COC(=O)c1ccc(-c2ccc([O-])c(C=O)c2)c(F)c1 ZINC000065342066 373857262 /nfs/dbraw/zinc/85/72/62/373857262.db2.gz MPPOFTKYTXTISW-UHFFFAOYSA-N -1 3 274.247 2.797 40 0 CFABHM O=C([O-])c1ccccc1CN1CCC[C@H]1c1ccncn1 ZINC000257259598 190021957 /nfs/dbraw/zinc/02/19/57/190021957.db2.gz KZBJCEXNBCSUIN-HNNXBMFYSA-N -1 3 283.331 2.512 40 0 CFABHM CCOc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)CC ZINC000408554035 380941718 /nfs/dbraw/zinc/94/17/18/380941718.db2.gz BFJBTOHKXGXDSK-SECBINFHSA-N -1 3 291.800 2.816 40 0 CFABHM CN1C[C@@H](C(=O)[O-])[C@@H](c2ccc(Cl)cc2Cl)C1 ZINC000225608253 382818810 /nfs/dbraw/zinc/81/88/10/382818810.db2.gz YJEASCFQASAFMW-NXEZZACHSA-N -1 3 274.147 2.723 40 0 CFABHM [O-]c1cccnc1NC(=S)NCc1ccc(Cl)cc1 ZINC000223929654 285398397 /nfs/dbraw/zinc/39/83/97/285398397.db2.gz NUJKWQZLMNAOPV-UHFFFAOYSA-N -1 3 293.779 2.927 40 0 CFABHM COc1cc2c(cc1OC)[C@@H](C)[P@](C)(=O)C=C2[O-] ZINC000001582211 286259839 /nfs/dbraw/zinc/25/98/39/286259839.db2.gz WVIRVASZLZIEDG-NTCNTBNZSA-N -1 3 268.249 2.954 40 0 CFABHM Cc1ccc2c(c1)[n-]cc(C(=O)NCc1cccs1)c2=O ZINC000008677544 170344968 /nfs/dbraw/zinc/34/49/68/170344968.db2.gz GRSFIXQHFXNEQF-UHFFFAOYSA-N -1 3 298.367 2.828 40 0 CFABHM O=C(Nc1cccc(F)c1)c1c[n-]c2ccccc2c1=O ZINC000022233900 171380011 /nfs/dbraw/zinc/38/00/11/171380011.db2.gz WXORLJPMCATGDP-UHFFFAOYSA-N -1 3 282.274 2.920 40 0 CFABHM O=C(Nc1cccc(F)c1)c1cnc2ccccc2c1[O-] ZINC000022233900 171380013 /nfs/dbraw/zinc/38/00/13/171380013.db2.gz WXORLJPMCATGDP-UHFFFAOYSA-N -1 3 282.274 2.920 40 0 CFABHM Cc1c(Cl)cccc1CN1CCC[C@H](C(=O)[O-])C1 ZINC000038539524 174145674 /nfs/dbraw/zinc/14/56/74/174145674.db2.gz RORQZSFBGMKYFZ-LBPRGKRZSA-N -1 3 267.756 2.945 40 0 CFABHM O=C1Oc2ccc3ccccc3c2[C@@]1([O-])C(F)(F)F ZINC000002066532 280312986 /nfs/dbraw/zinc/31/29/86/280312986.db2.gz OVULSBIODGMCAH-LBPRGKRZSA-N -1 3 268.190 2.509 40 0 CFABHM O=c1c(Br)c[n-]c2c(Cl)cccc12 ZINC000041702021 280389429 /nfs/dbraw/zinc/38/94/29/280389429.db2.gz UTCUQEJZAKDLJW-UHFFFAOYSA-N -1 3 258.502 2.944 40 0 CFABHM Cc1c([O-])[nH]c2cc(Br)ccc2c1=O ZINC000685937398 570389442 /nfs/dbraw/zinc/38/94/42/570389442.db2.gz SYDDDOPCOQROOM-UHFFFAOYSA-N -1 3 254.083 2.717 40 0 CFABHM Cc1c([O-])c2ccc(Br)cc2[nH]c1=O ZINC000685937398 570389445 /nfs/dbraw/zinc/38/94/45/570389445.db2.gz SYDDDOPCOQROOM-UHFFFAOYSA-N -1 3 254.083 2.717 40 0 CFABHM O=c1[n-]cncc1Oc1ccccc1Br ZINC000685936258 540915375 /nfs/dbraw/zinc/91/53/75/540915375.db2.gz NBHAPCSBKFNBLX-UHFFFAOYSA-N -1 3 267.082 2.737 40 0 CFABHM O=S(=O)(Cc1ccc(Cl)cc1)[N-]c1cccnc1 ZINC000014291466 372067674 /nfs/dbraw/zinc/06/76/74/372067674.db2.gz ZRPFNXSZPOWYJP-UHFFFAOYSA-N -1 3 282.752 2.677 40 0 CFABHM Cc1cc([O-])cc(O)c1C(=O)CCc1ccc(O)cc1 ZINC000064219016 373818895 /nfs/dbraw/zinc/81/88/95/373818895.db2.gz KCNNHEUIXKUCBY-UHFFFAOYSA-N -1 3 272.300 2.927 40 0 CFABHM [O-]c1cc(Cl)cc(I)c1 ZINC000079017160 374582184 /nfs/dbraw/zinc/58/21/84/374582184.db2.gz QBNIBNUEBBJVFN-UHFFFAOYSA-N -1 3 254.454 2.650 40 0 CFABHM CN1CCC[C@@H](c2nccnc2-c2ccc(C(=O)[O-])cc2)C1 ZINC000257284442 383495351 /nfs/dbraw/zinc/49/53/51/383495351.db2.gz PCSQOLWXUCXFLB-CQSZACIVSA-N -1 3 297.358 2.651 40 0 CFABHM CCCCCNCc1cccc(OCC)c1OCC(=O)[O-] ZINC000062716973 393627370 /nfs/dbraw/zinc/62/73/70/393627370.db2.gz HLBIXMFVUBCPFN-UHFFFAOYSA-N -1 3 295.379 2.829 40 0 CFABHM COc1ccc(Sc2nnc(C(F)(F)F)[n-]2)c(N)c1 ZINC000078406740 177339154 /nfs/dbraw/zinc/33/91/54/177339154.db2.gz IPTCFVRMPPPKNT-UHFFFAOYSA-N -1 3 290.270 2.566 40 0 CFABHM COc1ccc(Sc2nc(C(F)(F)F)n[n-]2)c(N)c1 ZINC000078406740 177339155 /nfs/dbraw/zinc/33/91/55/177339155.db2.gz IPTCFVRMPPPKNT-UHFFFAOYSA-N -1 3 290.270 2.566 40 0 CFABHM CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Sc1nc([O-])cs1)C2=O ZINC000006763604 281452390 /nfs/dbraw/zinc/45/23/90/281452390.db2.gz BZLURIDQLPNURP-OHILOLKFSA-N -1 3 283.418 2.743 40 0 CFABHM Nc1c([O-])c(Br)cc(F)c1OC(F)(F)F ZINC000098211087 295346797 /nfs/dbraw/zinc/34/67/97/295346797.db2.gz GGNZMQWAPBYUFU-UHFFFAOYSA-N -1 3 290.010 2.775 40 0 CFABHM N[C@H](C(=O)[O-])c1c(Cl)ccc(Cl)c1Cl ZINC000072196720 303478601 /nfs/dbraw/zinc/47/86/01/303478601.db2.gz VDBKYCLUFBNFJB-ZETCQYMHSA-N -1 3 254.500 2.731 40 0 CFABHM Cc1ccc(CN2CC[C@@H](C(=O)[O-])C2)c(Cl)c1 ZINC000235884962 348230005 /nfs/dbraw/zinc/23/00/05/348230005.db2.gz DWPCZNYWLNOJCG-LLVKDONJSA-N -1 3 253.729 2.555 40 0 CFABHM O=C1[N-]C(=O)[C@](CSc2ccccc2)(c2ccccc2)N1 ZINC000001706287 371700153 /nfs/dbraw/zinc/70/01/53/371700153.db2.gz OFJXZUQRAUEDTJ-INIZCTEOSA-N -1 3 298.367 2.514 40 0 CFABHM [O-]c1ccc(CNc2ccccn2)c2cccnc12 ZINC000033329160 372492092 /nfs/dbraw/zinc/49/20/92/372492092.db2.gz FEKDIEXJLUWHRY-UHFFFAOYSA-N -1 3 251.289 2.948 40 0 CFABHM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccccc1 ZINC000041091134 372811127 /nfs/dbraw/zinc/81/11/27/372811127.db2.gz LKALJTAWVJXLEE-UHFFFAOYSA-N -1 3 265.309 2.935 40 0 CFABHM CCc1nc2onc(-c3ccc(C)s3)c2c(=O)[n-]1 ZINC000066088716 373911816 /nfs/dbraw/zinc/91/18/16/373911816.db2.gz XTRNNVAHAWZHTI-UHFFFAOYSA-N -1 3 261.306 2.510 40 0 CFABHM N[C@H](CC(=O)[O-])c1c(F)ccc(Cl)c1Cl ZINC000090693946 375022857 /nfs/dbraw/zinc/02/28/57/375022857.db2.gz JBTUDZTVMVJOFL-ZCFIWIBFSA-N -1 3 252.072 2.607 40 0 CFABHM O=c1[n-]ncc2cn(-c3cc(Cl)cc(Cl)c3)nc21 ZINC000096306049 375483949 /nfs/dbraw/zinc/48/39/49/375483949.db2.gz QWMNTZAYBPFHNR-UHFFFAOYSA-N -1 3 281.102 2.828 40 0 CFABHM CC(=O)Cc1nsc([N-]c2ccccc2F)n1 ZINC000096517139 375488915 /nfs/dbraw/zinc/48/89/15/375488915.db2.gz BJQVMLMGWSBQGI-UHFFFAOYSA-N -1 3 251.286 2.552 40 0 CFABHM O=C([O-])c1ccccc1-n1cnc(CNC2CCCC2)c1 ZINC000257231894 190016667 /nfs/dbraw/zinc/01/66/67/190016667.db2.gz GIPYHZQIMTVECF-UHFFFAOYSA-N -1 3 285.347 2.603 40 0 CFABHM CCn1cccc1/C=C1/[N-]C(=O)N(c2ccccc2)C1=O ZINC000409011685 380952974 /nfs/dbraw/zinc/95/29/74/380952974.db2.gz HDUSCNDCHPKXDP-SDNWHVSQSA-N -1 3 281.315 2.605 40 0 CFABHM C[C@H]1CCCCN1Cc1cnn(-c2ccccc2C(=O)[O-])c1 ZINC000257232656 383493551 /nfs/dbraw/zinc/49/35/51/383493551.db2.gz GLVZHYLLZHFEEU-ZDUSSCGKSA-N -1 3 299.374 2.945 40 0 CFABHM CN1CCC[C@H](c2nccnc2-c2ccc(C(=O)[O-])cc2)C1 ZINC000257284441 383495026 /nfs/dbraw/zinc/49/50/26/383495026.db2.gz PCSQOLWXUCXFLB-AWEZNQCLSA-N -1 3 297.358 2.651 40 0 CFABHM O=C([O-])c1ccccc1-c1ccc(CN2CC[C@@H](O)C2)cc1 ZINC000257258087 304266305 /nfs/dbraw/zinc/26/63/05/304266305.db2.gz KSIZOJNSHHWLJP-OAHLLOKOSA-N -1 3 297.354 2.618 40 0 CFABHM CC(C)C1=C[C@@]([O-])(C(F)(F)F)N(C(=O)OC(C)(C)C)N1 ZINC000000249029 393449482 /nfs/dbraw/zinc/44/94/82/393449482.db2.gz HWJLGPRYYNTCPK-LLVKDONJSA-N -1 3 296.289 2.890 40 0 CFABHM COc1cccc2c(=O)c(C(=O)NC3CCCC3)c[n-]c12 ZINC000012498437 393473025 /nfs/dbraw/zinc/47/30/25/393473025.db2.gz LOAFNHZXLMSMQJ-UHFFFAOYSA-N -1 3 286.331 2.621 40 0 CFABHM CCOc1cccc(CNCCC(C)C)c1OCC(=O)[O-] ZINC000062716982 393627171 /nfs/dbraw/zinc/62/71/71/393627171.db2.gz PBEOAQXMTPTGER-UHFFFAOYSA-N -1 3 295.379 2.684 40 0 CFABHM CC(C)(C)NCc1cc(Cl)ccc1OCC(=O)[O-] ZINC000062717119 393627255 /nfs/dbraw/zinc/62/72/55/393627255.db2.gz UIISZZJNRFYHFZ-UHFFFAOYSA-N -1 3 271.744 2.692 40 0 CFABHM CN1CCC[C@H](c2nccnc2-c2cccc(C(=O)[O-])c2)C1 ZINC000257251868 393945222 /nfs/dbraw/zinc/94/52/22/393945222.db2.gz JSPGHERVXJETDX-AWEZNQCLSA-N -1 3 297.358 2.651 40 0 CFABHM O=C1Oc2ccccc2C1=C([O-])Cc1ccccc1O ZINC000255190676 397628841 /nfs/dbraw/zinc/62/88/41/397628841.db2.gz YSTDTFUABDGEEC-FYWRMAATSA-N -1 3 268.268 2.823 40 0 CFABHM Cc1ccc2[n-]cc(C(=O)N3CCC(C)CC3)c(=O)c2c1 ZINC000004861612 170032271 /nfs/dbraw/zinc/03/22/71/170032271.db2.gz SCSSBOUDIUVIJH-UHFFFAOYSA-N -1 3 284.359 2.709 40 0 CFABHM [O-]c1ccc(C(=S)NCc2ccc3c(c2)OCO3)cc1 ZINC000009188136 170365461 /nfs/dbraw/zinc/36/54/61/170365461.db2.gz YDMYZCFXGVAFNC-UHFFFAOYSA-N -1 3 287.340 2.586 40 0 CFABHM Cc1cc(CN2CCC(C(=O)[O-])CC2)ccc1Cl ZINC000038539676 174145610 /nfs/dbraw/zinc/14/56/10/174145610.db2.gz VKWVIIVLRVRBNA-UHFFFAOYSA-N -1 3 267.756 2.945 40 0 CFABHM CSCC[C@@H](NCc1c(F)cccc1Cl)C(=O)[O-] ZINC000062717912 175672967 /nfs/dbraw/zinc/67/29/67/175672967.db2.gz DWJBISZBMSXVTL-LLVKDONJSA-N -1 3 291.775 2.775 40 0 CFABHM Cc1cnc([N-]c2nccc([C@@H]3CCCCN3)n2)s1 ZINC000072376743 176385116 /nfs/dbraw/zinc/38/51/16/176385116.db2.gz UWSYCOYLOXEYKW-JTQLQIEISA-N -1 3 275.381 2.800 40 0 CFABHM Cc1cnc([N-]c2nccc([C@H]3CCCCN3)n2)s1 ZINC000072376744 176385381 /nfs/dbraw/zinc/38/53/81/176385381.db2.gz UWSYCOYLOXEYKW-SNVBAGLBSA-N -1 3 275.381 2.800 40 0 CFABHM Cc1cc(N)ccc1Sc1nnc(C(F)(F)F)[n-]1 ZINC000078406695 177338921 /nfs/dbraw/zinc/33/89/21/177338921.db2.gz SBSAESYIWBLTJH-UHFFFAOYSA-N -1 3 274.271 2.865 40 0 CFABHM Cc1cc(N)ccc1Sc1nc(C(F)(F)F)n[n-]1 ZINC000078406695 177338922 /nfs/dbraw/zinc/33/89/22/177338922.db2.gz SBSAESYIWBLTJH-UHFFFAOYSA-N -1 3 274.271 2.865 40 0 CFABHM C[C@@H]1CN(Cc2ccccc2)C[C@]1(C(=O)[O-])C(F)(F)F ZINC000253380217 288218151 /nfs/dbraw/zinc/21/81/51/288218151.db2.gz GPAPGABTUHVVMV-MFKMUULPSA-N -1 3 287.281 2.772 40 0 CFABHM N[C@H](C(=O)[O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000004202367 295329486 /nfs/dbraw/zinc/32/94/86/295329486.db2.gz FWUOHOICLUKXMF-ZETCQYMHSA-N -1 3 287.159 2.809 40 0 CFABHM Nc1cc(C(F)(F)F)cc(Br)c1[O-] ZINC000095917842 295348607 /nfs/dbraw/zinc/34/86/07/295348607.db2.gz JDCXCDZBLATVKD-UHFFFAOYSA-N -1 3 256.021 2.756 40 0 CFABHM Nc1cc(F)c(OC(F)(F)F)c(Br)c1[O-] ZINC000098211071 295348969 /nfs/dbraw/zinc/34/89/69/295348969.db2.gz NURXFHKUGHEOLG-UHFFFAOYSA-N -1 3 290.010 2.775 40 0 CFABHM CN1C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](C(=O)[O-])C1 ZINC000213007783 327146734 /nfs/dbraw/zinc/14/67/34/327146734.db2.gz SDRFWMIGFUDRMB-DTWKUNHWSA-N -1 3 274.147 2.723 40 0 CFABHM COC(=O)c1ccccc1-c1ccc([O-])c(C=O)c1 ZINC000096312886 347701373 /nfs/dbraw/zinc/70/13/73/347701373.db2.gz FGCUWWXXEQIFSS-UHFFFAOYSA-N -1 3 256.257 2.658 40 0 CFABHM O=c1cc(-c2c(F)cccc2Cl)[nH]c(=S)[n-]1 ZINC000382296165 348528554 /nfs/dbraw/zinc/52/85/54/348528554.db2.gz MEHOZTNWFYLNMO-UHFFFAOYSA-N -1 3 256.689 2.930 40 0 CFABHM NS(=O)(=O)[N-]c1ccc(Sc2cccs2)s1 ZINC000584578150 348679612 /nfs/dbraw/zinc/67/96/12/348679612.db2.gz RAWFDWBEDVCUKH-UHFFFAOYSA-N -1 3 292.432 2.576 40 0 CFABHM O=S(=O)([N-]C1CCCCCC1)c1ccccc1F ZINC000003307957 371788855 /nfs/dbraw/zinc/78/88/55/371788855.db2.gz UYCAXSVXLQBUCD-UHFFFAOYSA-N -1 3 271.357 2.827 40 0 CFABHM Nc1ccc2nc(NC(=O)c3ccc([O-])cc3)sc2c1 ZINC000019273985 372152887 /nfs/dbraw/zinc/15/28/87/372152887.db2.gz KKTZGPCHGHTFHI-UHFFFAOYSA-N -1 3 285.328 2.836 40 0 CFABHM CCc1c([O-])nc(-c2ccc(Cl)cc2)oc1=O ZINC000019419264 372161033 /nfs/dbraw/zinc/16/10/33/372161033.db2.gz NDMZITPZDOTOGZ-UHFFFAOYSA-N -1 3 251.669 2.623 40 0 CFABHM CCOc1c(Cl)cc(Cl)cc1CN[C@@H](C)C(=O)[O-] ZINC000062717986 373763704 /nfs/dbraw/zinc/76/37/04/373763704.db2.gz BKFAGTFUTAQMOA-ZETCQYMHSA-N -1 3 292.162 2.955 40 0 CFABHM CN1CCC[C@H]1c1cccc(-c2cncc(C(=O)[O-])c2)n1 ZINC000257242954 190018832 /nfs/dbraw/zinc/01/88/32/190018832.db2.gz IEXFHQFRJVTVRK-HNNXBMFYSA-N -1 3 283.331 2.609 40 0 CFABHM C[C@]1(c2ccccc2F)[N-]C(=O)[C@H](F)CC1(F)F ZINC000261508375 190040329 /nfs/dbraw/zinc/04/03/29/190040329.db2.gz RUDNXXKXPOANBT-MWLCHTKSSA-N -1 3 261.218 2.534 40 0 CFABHM C[C@@H](O)c1ccc(-c2ccc(CNCCC(=O)[O-])o2)cc1 ZINC000062718032 256720802 /nfs/dbraw/zinc/72/08/02/256720802.db2.gz MXGPMBQVCQTWKR-LLVKDONJSA-N -1 3 289.331 2.564 40 0 CFABHM CC(C)C(=O)N1NC2=C(C[C@H](C)CC2)[C@@]1([O-])C(F)(F)F ZINC000004559054 278686506 /nfs/dbraw/zinc/68/65/06/278686506.db2.gz LISNBIPCAWVBFC-KBVBSXBZSA-N -1 3 292.301 2.528 40 0 CFABHM [O-]c1cc(O)ccc1-c1nc2cc(Cl)cnc2[nH]1 ZINC000016385606 326850212 /nfs/dbraw/zinc/85/02/12/326850212.db2.gz DVKXFHVJFHOYFT-UHFFFAOYSA-N -1 3 261.668 2.690 40 0 CFABHM CC(C)(C)OC(=O)Nc1cc(Cl)c(N)cc1[O-] ZINC000228927943 518840464 /nfs/dbraw/zinc/84/04/64/518840464.db2.gz RYMSXKLAJCQIJB-UHFFFAOYSA-N -1 3 258.705 2.975 40 0 CFABHM CCC[C@@H](C(=O)c1ccc([O-])c(OC)c1)N1CCCC1 ZINC000096032834 347700698 /nfs/dbraw/zinc/70/06/98/347700698.db2.gz LGTMQHOZRKNUTB-ZDUSSCGKSA-N -1 3 277.364 2.848 40 0 in-vitro CFABHM [O-]C(CNCc1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000604221816 351202485 /nfs/dbraw/zinc/20/24/85/351202485.db2.gz PGNOKJOJLJFJOM-UHFFFAOYSA-N -1 3 287.203 2.632 40 0 CFABHM Cc1csc([N-][C@H](O)C(Cl)(Cl)Cl)n1 ZINC000001558186 371679248 /nfs/dbraw/zinc/67/92/48/371679248.db2.gz YBDBWBPZAOBOJQ-SCSAIBSYSA-N -1 3 261.561 2.552 40 0 CFABHM Nc1ccc(S(=O)(=O)[N-]c2cccc3ncccc23)cc1 ZINC000001621077 371688558 /nfs/dbraw/zinc/68/85/58/371688558.db2.gz CHQKMFKUACLZCC-UHFFFAOYSA-N -1 3 299.355 2.618 40 0 CFABHM O=C([O-])[C@@H](NCc1ccccc1)c1ccc(F)cc1 ZINC000016158622 372101172 /nfs/dbraw/zinc/10/11/72/372101172.db2.gz KGMFSTPSQOLFGB-AWEZNQCLSA-N -1 3 259.280 2.741 40 0 CFABHM CC(=O)Nc1ccc(NC(=O)c2ccccc2)cc1[O-] ZINC000016321398 372102387 /nfs/dbraw/zinc/10/23/87/372102387.db2.gz IKNQVTCUNRYNRH-UHFFFAOYSA-N -1 3 270.288 2.603 40 0 CFABHM COc1c(Cl)cc(Cl)cc1CNCCCC(=O)[O-] ZINC000062717981 373763875 /nfs/dbraw/zinc/76/38/75/373763875.db2.gz ARCREZIRMKVBKN-UHFFFAOYSA-N -1 3 292.162 2.956 40 0 CFABHM CCNC(=O)c1cccc(-c2ccc([O-])c(C=O)c2)c1 ZINC000065342058 373857088 /nfs/dbraw/zinc/85/70/88/373857088.db2.gz ZYTURMKBMTXULT-UHFFFAOYSA-N -1 3 269.300 2.621 40 0 CFABHM CC(=O)[N-]C1=N[C@H](c2ccc(Cl)c(Cl)c2)CO1 ZINC000253476152 189993709 /nfs/dbraw/zinc/99/37/09/189993709.db2.gz MNHVVIZXPIMPBC-JTQLQIEISA-N -1 3 273.119 2.557 40 0 CFABHM Cc1nc(-c2cccc(C(=O)[O-])c2)cc([C@H]2CCCN2C)n1 ZINC000257281007 190026090 /nfs/dbraw/zinc/02/60/90/190026090.db2.gz ONHBYMFLNAKEQL-MRXNPFEDSA-N -1 3 297.358 2.917 40 0 CFABHM O=C([O-])c1cccc(CN2CCC(c3cnccn3)CC2)c1 ZINC000257306879 190031234 /nfs/dbraw/zinc/03/12/34/190031234.db2.gz SWJQCFLWCNANBH-UHFFFAOYSA-N -1 3 297.358 2.554 40 0 CFABHM [O-]c1cccnc1NC(=S)NCCCc1ccccc1 ZINC000223962446 382808613 /nfs/dbraw/zinc/80/86/13/382808613.db2.gz UTVKNPFDFNDGED-UHFFFAOYSA-N -1 3 287.388 2.706 40 0 CFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(C)C ZINC000225234058 382813462 /nfs/dbraw/zinc/81/34/62/382813462.db2.gz RZRSJYBOBDQPDT-VIFPVBQESA-N -1 3 291.800 2.671 40 0 CFABHM O=C(NCc1ccco1)c1ccc2[n-]c(Cl)nc2c1 ZINC000225975902 382823807 /nfs/dbraw/zinc/82/38/07/382823807.db2.gz YVCXQDNRXBKVEU-UHFFFAOYSA-N -1 3 275.695 2.739 40 0 CFABHM C[C@@H](NC(=O)c1ccc2[n-]c(Cl)nc2c1)C1CC1 ZINC000225976538 382823853 /nfs/dbraw/zinc/82/38/53/382823853.db2.gz MHMZQTZGIBZIAZ-SSDOTTSWSA-N -1 3 263.728 2.745 40 0 CFABHM O=C(NSC(F)(Cl)Cl)c1ccccc1[O-] ZINC000238727316 382979750 /nfs/dbraw/zinc/97/97/50/382979750.db2.gz WRYOYCNJKXCGEI-UHFFFAOYSA-N -1 3 270.112 2.829 40 0 CFABHM O=C([O-])COc1ccc(CNCc2cccs2)cc1 ZINC000062716787 393627282 /nfs/dbraw/zinc/62/72/82/393627282.db2.gz KMKSPRZYLKAURZ-UHFFFAOYSA-N -1 3 277.345 2.501 40 0 CFABHM CC(C)CNCc1cc(Cl)ccc1OCC(=O)[O-] ZINC000062717133 393627708 /nfs/dbraw/zinc/62/77/08/393627708.db2.gz ZYQLGZVCFDYFLJ-UHFFFAOYSA-N -1 3 271.744 2.549 40 0 CFABHM CCCc1nc2ccc([N-]S(C)(=O)=O)cc2s1 ZINC000022255134 171382389 /nfs/dbraw/zinc/38/23/89/171382389.db2.gz BDSMIUWPMINSFI-UHFFFAOYSA-N -1 3 270.379 2.620 40 0 CFABHM O=C([O-])CCNCc1ccccc1OCc1ccccc1 ZINC000062717906 527592974 /nfs/dbraw/zinc/59/29/74/527592974.db2.gz ORFXXOCFGDUHNF-UHFFFAOYSA-N -1 3 285.343 2.830 40 0 CFABHM COc1ccc(C=O)cc1-c1ccc([O-])c(C=O)c1 ZINC000096312799 347701528 /nfs/dbraw/zinc/70/15/28/347701528.db2.gz CCSILJNKRIHBLK-UHFFFAOYSA-N -1 3 256.257 2.693 40 0 CFABHM CCS(=O)(=O)c1cn[n-]c1-c1cccc(Cl)c1 ZINC000096510068 347702336 /nfs/dbraw/zinc/70/23/36/347702336.db2.gz YGKMFAOOHLOZQR-UHFFFAOYSA-N -1 3 270.741 2.524 40 0 CFABHM CCS(=O)(=O)c1c[n-]nc1-c1cccc(Cl)c1 ZINC000096510068 347702339 /nfs/dbraw/zinc/70/23/39/347702339.db2.gz YGKMFAOOHLOZQR-UHFFFAOYSA-N -1 3 270.741 2.524 40 0 CFABHM O=c1cc(-c2cc(Cl)cc(Cl)c2)[nH]c(=O)[n-]1 ZINC000409433272 348601659 /nfs/dbraw/zinc/60/16/59/348601659.db2.gz ZTAXNWLGVJGUAV-UHFFFAOYSA-N -1 3 257.076 2.862 40 0 CFABHM COc1ccc(C(=O)c2ccccc2)c(OC)c1[O-] ZINC000001615309 371688496 /nfs/dbraw/zinc/68/84/96/371688496.db2.gz HTILWQOKXMOTMT-UHFFFAOYSA-N -1 3 258.273 2.640 40 0 CFABHM O=C([O-])[C@H]1CCCCN1Cc1cccc(Cl)c1 ZINC000003754769 371816632 /nfs/dbraw/zinc/81/66/32/371816632.db2.gz APHRDQGKMBNFQL-GFCCVEGCSA-N -1 3 253.729 2.779 40 0 CFABHM Cc1cccc2c(=O)c(C(=O)NCc3cccs3)c[n-]c12 ZINC000012462992 371964452 /nfs/dbraw/zinc/96/44/52/371964452.db2.gz OVNCAFDODNCKSY-UHFFFAOYSA-N -1 3 298.367 2.828 40 0 CFABHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)c1ccc(C)cc1 ZINC000033775773 372499756 /nfs/dbraw/zinc/49/97/56/372499756.db2.gz KNYKJXWICJSYQZ-JTQLQIEISA-N -1 3 294.376 2.639 40 0 CFABHM Cc1ccc(COc2ccccc2CNCC(=O)[O-])cc1 ZINC000062718037 373763400 /nfs/dbraw/zinc/76/34/00/373763400.db2.gz OPAWQKWXJMPFLD-UHFFFAOYSA-N -1 3 285.343 2.748 40 0 CFABHM COc1c(Cl)cc(Cl)cc1CN[C@@H](C)C(=O)[O-] ZINC000062717982 373763974 /nfs/dbraw/zinc/76/39/74/373763974.db2.gz HJFFRJJWACRYCI-LURJTMIESA-N -1 3 278.135 2.565 40 0 CFABHM CC(C)Cn1cc(CNCc2ccccc2C(=O)[O-])cn1 ZINC000256052870 190004076 /nfs/dbraw/zinc/00/40/76/190004076.db2.gz OZTDZEFNZCFMSH-UHFFFAOYSA-N -1 3 287.363 2.527 40 0 CFABHM O=C([O-])c1ccc([C@H]2CCCN(Cc3ccccn3)C2)nc1 ZINC000257336257 190036113 /nfs/dbraw/zinc/03/61/13/190036113.db2.gz YNRQALOVKHIKPN-AWEZNQCLSA-N -1 3 297.358 2.554 40 0 CFABHM COc1ccc(OC([O-])=NC(=S)c2cccnc2)cc1 ZINC000408730390 380948264 /nfs/dbraw/zinc/94/82/64/380948264.db2.gz FYOVABJTFIDMOI-UHFFFAOYSA-N -1 3 288.328 2.554 40 0 CFABHM COc1ccc(OC(=O)[N-]C(=S)c2cccnc2)cc1 ZINC000408730390 380948278 /nfs/dbraw/zinc/94/82/78/380948278.db2.gz FYOVABJTFIDMOI-UHFFFAOYSA-N -1 3 288.328 2.554 40 0 CFABHM C[C@H](NC(=S)Nc1ncccc1[O-])c1ccccc1 ZINC000223956845 382808093 /nfs/dbraw/zinc/80/80/93/382808093.db2.gz UYAANJDQYJBFJV-JTQLQIEISA-N -1 3 273.361 2.835 40 0 CFABHM COc1cc(C=C2SC(=O)[N-]C2=O)cc(Cl)c1OC ZINC000113830832 533472578 /nfs/dbraw/zinc/47/25/78/533472578.db2.gz XEDGKRPQJXJUBQ-WEVVVXLNSA-N -1 3 299.735 2.681 40 0 CFABHM Cc1ccc(-c2cc3cc4c(cc3n2O)C(=O)[N-]C4=O)cc1 ZINC000078549345 393709533 /nfs/dbraw/zinc/70/95/33/393709533.db2.gz ZAIQFJNDKNFVBG-UHFFFAOYSA-N -1 3 292.294 2.738 40 0 CFABHM O=C([N-]c1nc[nH]n1)c1sc2ccccc2c1Cl ZINC000005731697 170135079 /nfs/dbraw/zinc/13/50/79/170135079.db2.gz UXSCTGSSSBVOLC-UHFFFAOYSA-N -1 3 278.724 2.925 40 0 CFABHM Cc1c(Cl)cccc1CN1CCC(C(=O)[O-])CC1 ZINC000038539526 174145574 /nfs/dbraw/zinc/14/55/74/174145574.db2.gz HRJKMBZPJZWUGC-UHFFFAOYSA-N -1 3 267.756 2.945 40 0 CFABHM C[C@H]1Cc2cc(S(=O)(=O)[N-]c3ccccc3)ccc2N1 ZINC000078403823 177337882 /nfs/dbraw/zinc/33/78/82/177337882.db2.gz FPRNGAHVONALJV-NSHDSACASA-N -1 3 288.372 2.844 40 0 CFABHM C[C@@H]1CCC[C@H]([N-]S(=O)(=O)c2cccs2)[C@H]1C ZINC000000811947 346205414 /nfs/dbraw/zinc/20/54/14/346205414.db2.gz QPHLNSUOZVGCOE-VWYCJHECSA-N -1 3 273.423 2.851 40 0 CFABHM CC(C)C(=O)N1NC2=C(CCC[C@H]2C)[C@@]1([O-])C(F)(F)F ZINC000006409540 346214387 /nfs/dbraw/zinc/21/43/87/346214387.db2.gz ZEMRXAREPGCHSX-KBVBSXBZSA-N -1 3 292.301 2.528 40 0 CFABHM Cc1cc2c(cc1C)CN(CC(=O)Nc1ccccc1[O-])C2 ZINC000008367588 346224217 /nfs/dbraw/zinc/22/42/17/346224217.db2.gz QWWUPOITTZVZKL-UHFFFAOYSA-N -1 3 296.370 2.963 40 0 CFABHM Cc1cc(F)ccc1-n1ncc2c1[n-]c(=S)[nH]c2=O ZINC000085397952 179050657 /nfs/dbraw/zinc/05/06/57/179050657.db2.gz SGLUASUDDSITJE-UHFFFAOYSA-N -1 3 276.296 2.631 40 0 CFABHM COc1ccc(-n2ncc3c2[n-]c(=S)[nH]c3=O)c(C)c1 ZINC000085398000 179050279 /nfs/dbraw/zinc/05/02/79/179050279.db2.gz VANYDVWVHUNTQR-UHFFFAOYSA-N -1 3 288.332 2.501 40 0 CFABHM CCOc1ccc2cc(-c3cnc[n-]c3=O)ccc2c1 ZINC000096301413 347701023 /nfs/dbraw/zinc/70/10/23/347701023.db2.gz KJOXAGPKQMPWMI-UHFFFAOYSA-N -1 3 266.300 2.989 40 0 CFABHM N[C@@H](C(=O)[O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000004204140 371840628 /nfs/dbraw/zinc/84/06/28/371840628.db2.gz FWUOHOICLUKXMF-SSDOTTSWSA-N -1 3 287.159 2.809 40 0 CFABHM Cc1cc(=O)[n-]c([C@H]2CCCN2C(=O)CC2CCCC2)n1 ZINC000019118069 372149817 /nfs/dbraw/zinc/14/98/17/372149817.db2.gz QTFLJHJWKLRXQI-CYBMUJFWSA-N -1 3 289.379 2.734 40 0 CFABHM Cc1cccc(COc2ccccc2CNCC(=O)[O-])c1 ZINC000062718295 373764171 /nfs/dbraw/zinc/76/41/71/373764171.db2.gz DTRAQODLPAQQFB-UHFFFAOYSA-N -1 3 285.343 2.748 40 0 CFABHM CN(C)C(=O)c1cccc(-c2ccc([O-])c(C=O)c2)c1 ZINC000065342048 373857191 /nfs/dbraw/zinc/85/71/91/373857191.db2.gz XKKDFBLDBMPCPA-UHFFFAOYSA-N -1 3 269.300 2.574 40 0 CFABHM CCOC(=O)c1[n-]nc2c1cccc2Br ZINC000075884118 374510801 /nfs/dbraw/zinc/51/08/01/374510801.db2.gz ALDNDGYLRZWKNX-UHFFFAOYSA-N -1 3 269.098 2.502 40 0 CFABHM CCOC(=O)c1n[n-]c2c1cccc2Br ZINC000075884118 374510807 /nfs/dbraw/zinc/51/08/07/374510807.db2.gz ALDNDGYLRZWKNX-UHFFFAOYSA-N -1 3 269.098 2.502 40 0 CFABHM CC(=O)[N-]C1=N[C@@H](c2ccc(Cl)c(Cl)c2)CO1 ZINC000253476153 383460998 /nfs/dbraw/zinc/46/09/98/383460998.db2.gz MNHVVIZXPIMPBC-SNVBAGLBSA-N -1 3 273.119 2.557 40 0 CFABHM N[C@@H](C(=O)[O-])c1cc(C(F)(F)F)ccc1Br ZINC000199809274 393747686 /nfs/dbraw/zinc/74/76/86/393747686.db2.gz IBQKMAYCTUYWBP-SSDOTTSWSA-N -1 3 298.058 2.552 40 0 CFABHM N[C@@H](C(=O)[O-])c1cc(Cl)cc(Cl)c1Cl ZINC000199809099 393747794 /nfs/dbraw/zinc/74/77/94/393747794.db2.gz PDBKAKXMXYTPFX-SSDOTTSWSA-N -1 3 254.500 2.731 40 0 CFABHM O=c1[n-]cnc2c1[C@H](c1ccc(Cl)c(Cl)c1)CN2 ZINC000096517540 393836216 /nfs/dbraw/zinc/83/62/16/393836216.db2.gz HKGAGUXYZHTLRJ-ZETCQYMHSA-N -1 3 282.130 2.634 40 0 CFABHM Cc1cc(=O)[n-]c([C@@]2(C)CCCN2Cc2ccc(O)cc2)n1 ZINC000257222220 393945087 /nfs/dbraw/zinc/94/50/87/393945087.db2.gz DSKSJQFABNXKRM-QGZVFWFLSA-N -1 3 299.374 2.707 40 0 CFABHM CN1CCC[C@@H](c2nccnc2-c2cccc(C(=O)[O-])c2)C1 ZINC000257251869 393945248 /nfs/dbraw/zinc/94/52/48/393945248.db2.gz JSPGHERVXJETDX-CQSZACIVSA-N -1 3 297.358 2.651 40 0 CFABHM CCOC(=O)c1[n-]nc(Cl)c1-c1ccccc1 ZINC000141335859 394246276 /nfs/dbraw/zinc/24/62/76/394246276.db2.gz VOIPWTMHICDLKG-UHFFFAOYSA-N -1 3 250.685 2.907 40 0 CFABHM CCOC(=O)c1n[n-]c(Cl)c1-c1ccccc1 ZINC000141335859 394246281 /nfs/dbraw/zinc/24/62/81/394246281.db2.gz VOIPWTMHICDLKG-UHFFFAOYSA-N -1 3 250.685 2.907 40 0 CFABHM Cc1nc(C(=O)[N-]c2ccc(F)c(F)c2F)co1 ZINC000022538566 171390485 /nfs/dbraw/zinc/39/04/85/171390485.db2.gz SLPBNZUKSNNWOT-UHFFFAOYSA-N -1 3 256.183 2.653 40 0 CFABHM Cc1ccc(Sc2nnc(C(F)(F)F)[n-]2)c(N)c1 ZINC000078406725 177338963 /nfs/dbraw/zinc/33/89/63/177338963.db2.gz JOGZWZFMWZGRTF-UHFFFAOYSA-N -1 3 274.271 2.865 40 0 CFABHM Cc1ccc(Sc2nc(C(F)(F)F)n[n-]2)c(N)c1 ZINC000078406725 177338964 /nfs/dbraw/zinc/33/89/64/177338964.db2.gz JOGZWZFMWZGRTF-UHFFFAOYSA-N -1 3 274.271 2.865 40 0 CFABHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=S)c2ccccc2)N1 ZINC000408723041 260029065 /nfs/dbraw/zinc/02/90/65/260029065.db2.gz LWXNFJJBOIRFMN-NSHDSACASA-N -1 3 288.294 2.695 40 0 CFABHM COc1cc([O-])c2c(c1)Cc1cc(C)cc(O)c1C2=O ZINC000006070486 277833808 /nfs/dbraw/zinc/83/38/08/277833808.db2.gz DRQZSQDHMHEDQS-UHFFFAOYSA-N -1 3 270.284 2.550 40 0 biogenic,in-vitro CFABHM Cc1nc(-c2ccc(C(=O)[O-])cc2)cc([C@@H]2CCCN2C)n1 ZINC000257208901 293140744 /nfs/dbraw/zinc/14/07/44/293140744.db2.gz BOABQEDNXYPENO-INIZCTEOSA-N -1 3 297.358 2.917 40 0 CFABHM O=C([O-])[C@@H](c1ccc(F)c(F)c1)N1CCCCC1 ZINC000008699025 304096881 /nfs/dbraw/zinc/09/68/81/304096881.db2.gz UEUJTPIWOSTRCV-GFCCVEGCSA-N -1 3 255.264 2.576 40 0 CFABHM O=C([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000008436033 371898145 /nfs/dbraw/zinc/89/81/45/371898145.db2.gz HLZACPQJCRXAQY-UHFFFAOYSA-N -1 3 296.370 2.707 40 0 CFABHM Cc1ccc2nc(C=C([O-])c3ccc(F)cc3)c(=O)[nH]c2c1 ZINC000016941847 372120965 /nfs/dbraw/zinc/12/09/65/372120965.db2.gz BISADMVIGJQSFT-UHFFFAOYSA-N -1 3 296.301 2.796 40 0 CFABHM CC(C)Nc1nc([C@@H](C)n2cnc3ccccc32)cc(=O)[n-]1 ZINC000019450222 372164683 /nfs/dbraw/zinc/16/46/83/372164683.db2.gz GVDKWAYDVOXGPJ-LLVKDONJSA-N -1 3 297.362 2.549 40 0 CFABHM CCOc1ccc(C(=O)[O-])cc1CN1CCCCC1 ZINC000024548401 372277484 /nfs/dbraw/zinc/27/74/84/372277484.db2.gz DTCSIUJNZPMKLG-UHFFFAOYSA-N -1 3 263.337 2.769 40 0 CFABHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3)cc1 ZINC000034955700 372519725 /nfs/dbraw/zinc/51/97/25/372519725.db2.gz IUMIAWJCWYKDBG-UHFFFAOYSA-N -1 3 288.372 2.764 40 0 CFABHM CCOC(=O)Cc1csc(=NC(=O)OC(C)(C)C)[n-]1 ZINC000036815717 372597753 /nfs/dbraw/zinc/59/77/53/372597753.db2.gz WUSLETVAVANTOE-UHFFFAOYSA-N -1 3 286.353 2.596 40 0 CFABHM CN1CCC[C@H]1c1cncc(-c2cccc(C(=O)[O-])c2)n1 ZINC000257326662 190034721 /nfs/dbraw/zinc/03/47/21/190034721.db2.gz WYDAWPQHPOMDOI-HNNXBMFYSA-N -1 3 283.331 2.609 40 0 CFABHM Clc1n[n-]c(-c2ccc(Br)cc2)n1 ZINC000059386662 393625591 /nfs/dbraw/zinc/62/55/91/393625591.db2.gz KMRYJQCJYHIOBZ-UHFFFAOYSA-N -1 3 258.506 2.888 40 0 CFABHM O=C([O-])COc1cccc(CNCc2cccs2)c1 ZINC000062717061 393627166 /nfs/dbraw/zinc/62/71/66/393627166.db2.gz VPOSUIURPIDYDV-UHFFFAOYSA-N -1 3 277.345 2.501 40 0 CFABHM CCCCCCNCc1cccc(OC)c1OCC(=O)[O-] ZINC000062716940 393627307 /nfs/dbraw/zinc/62/73/07/393627307.db2.gz VXLGJYNYDQMUDJ-UHFFFAOYSA-N -1 3 295.379 2.829 40 0 CFABHM CCOc1ccc(Cl)cc1CNCCCC(=O)[O-] ZINC000062717939 393627764 /nfs/dbraw/zinc/62/77/64/393627764.db2.gz YDHLKAJYBYEGNI-UHFFFAOYSA-N -1 3 271.744 2.693 40 0 CFABHM Cc1cc(SC(=O)c2ccccn2)[n-]c(=S)n1 ZINC000005725044 170133653 /nfs/dbraw/zinc/13/36/53/170133653.db2.gz LJZCXIUYQQATNP-UHFFFAOYSA-N -1 3 263.347 2.775 40 0 CFABHM S=C(NN=c1[n-]ncc2ccccc21)Nc1ccccc1 ZINC000006276898 170187897 /nfs/dbraw/zinc/18/78/97/170187897.db2.gz BJKBZKFIXRDJFX-UHFFFAOYSA-N -1 3 295.371 2.943 40 0 CFABHM Cc1[nH]c2ccccc2c1Cc1cc(=O)[n-]c(NC(C)C)n1 ZINC000072391446 176393836 /nfs/dbraw/zinc/39/38/36/176393836.db2.gz QHKMUKOEVPYOFX-UHFFFAOYSA-N -1 3 296.374 2.971 40 0 CFABHM Nc1ccc(Sc2nnc(C(F)(F)F)[n-]2)cc1 ZINC000078406688 177338863 /nfs/dbraw/zinc/33/88/63/177338863.db2.gz XWFQSYIRNUOBKT-UHFFFAOYSA-N -1 3 260.244 2.557 40 0 CFABHM Nc1ccc(Sc2nc(C(F)(F)F)n[n-]2)cc1 ZINC000078406688 177338865 /nfs/dbraw/zinc/33/88/65/177338865.db2.gz XWFQSYIRNUOBKT-UHFFFAOYSA-N -1 3 260.244 2.557 40 0 CFABHM CC(C)C(=O)N1NC2=C(CCC[C@H]2C)[C@]1([O-])C(F)(F)F ZINC000409181215 277332445 /nfs/dbraw/zinc/33/24/45/277332445.db2.gz ZEMRXAREPGCHSX-PTRXPTGYSA-N -1 3 292.301 2.528 40 0 CFABHM CCC[C@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000033759553 346312385 /nfs/dbraw/zinc/31/23/85/346312385.db2.gz GQPYDTQICUBTNL-VIFPVBQESA-N -1 3 291.800 2.816 40 0 CFABHM CC(C)CCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)C2CC2)N1 ZINC000000269765 371573688 /nfs/dbraw/zinc/57/36/88/371573688.db2.gz MBNVFWJESSVEAB-LBPRGKRZSA-N -1 3 292.301 2.672 40 0 CFABHM CCCC[C@]1(CC)C(=O)N=C(Nc2ccccc2)[N-]C1=O ZINC000002035549 371714005 /nfs/dbraw/zinc/71/40/05/371714005.db2.gz XXXNFDWEUMPFGM-UHFFFAOYSA-N -1 3 287.363 2.698 40 0 CFABHM CCCCCCOc1ccc([C@H](N)C(=O)[O-])cc1 ZINC000002584013 371741685 /nfs/dbraw/zinc/74/16/85/371741685.db2.gz VVBQMEUPCBBVLC-ZDUSSCGKSA-N -1 3 251.326 2.730 40 0 CFABHM CCCC[N-]C(=S)OCc1ccc(OC)c(OC)c1 ZINC000016638882 372114261 /nfs/dbraw/zinc/11/42/61/372114261.db2.gz CXFLWMYOZPWDSK-UHFFFAOYSA-N -1 3 283.393 2.895 40 0 CFABHM Cc1cc(=O)[n-]c([C@H]2CCCN2C(=O)[C@@H]2CC=CCC2)n1 ZINC000019118029 372148493 /nfs/dbraw/zinc/14/84/93/372148493.db2.gz KEIADYQKRRMQEF-CHWSQXEVSA-N -1 3 287.363 2.510 40 0 CFABHM Cc1ccc(OCCNC(=O)c2ccccc2[O-])c(C)c1 ZINC000023961224 372266121 /nfs/dbraw/zinc/26/61/21/372266121.db2.gz BIPRNMRAJKZYLQ-UHFFFAOYSA-N -1 3 285.343 2.818 40 0 CFABHM CCOc1ccc(C(=O)[O-])cc1CN(CC)CC ZINC000024548133 372277721 /nfs/dbraw/zinc/27/77/21/372277721.db2.gz WWASNCIUHJKWFQ-UHFFFAOYSA-N -1 3 251.326 2.625 40 0 CFABHM CCCn1cc(CNCc2ccccc2C(=O)[O-])c(C)n1 ZINC000256053170 190004248 /nfs/dbraw/zinc/00/42/48/190004248.db2.gz QISCLZMMWGIVTC-UHFFFAOYSA-N -1 3 287.363 2.590 40 0 CFABHM O=C([O-])c1ccccc1CN1CCC[C@@H]1c1ccncn1 ZINC000257259599 190021695 /nfs/dbraw/zinc/02/16/95/190021695.db2.gz KZBJCEXNBCSUIN-OAHLLOKOSA-N -1 3 283.331 2.512 40 0 CFABHM O=C([O-])c1ccccc1-n1cnc(CNC2CCCCC2)c1 ZINC000257336669 190036006 /nfs/dbraw/zinc/03/60/06/190036006.db2.gz YPLSGARJSODLGR-UHFFFAOYSA-N -1 3 299.374 2.993 40 0 CFABHM CCCCN(Cc1cc(=O)[n-]c(=O)[nH]1)c1ccccc1 ZINC000408732756 380947800 /nfs/dbraw/zinc/94/78/00/380947800.db2.gz YIXRINFZVIVARI-UHFFFAOYSA-N -1 3 273.336 2.695 40 0 CFABHM O=C(NCc1ccncc1)c1ccc2[n-]c(Cl)nc2c1 ZINC000225977086 382823751 /nfs/dbraw/zinc/82/37/51/382823751.db2.gz XELDJWYHLHGUTQ-UHFFFAOYSA-N -1 3 286.722 2.541 40 0 CFABHM Cc1c([O-])[nH]c2ccc(Br)cc2c1=O ZINC000606292016 542522933 /nfs/dbraw/zinc/52/29/33/542522933.db2.gz QXFWXVLIPYKDSP-UHFFFAOYSA-N -1 3 254.083 2.717 40 0 CFABHM Cc1c([O-])c2cc(Br)ccc2[nH]c1=O ZINC000606292016 542522937 /nfs/dbraw/zinc/52/29/37/542522937.db2.gz QXFWXVLIPYKDSP-UHFFFAOYSA-N -1 3 254.083 2.717 40 0 CFABHM CC(C)(C)OC(=O)Nc1ccc(-c2cnc[n-]c2=O)cc1 ZINC000096312675 393819686 /nfs/dbraw/zinc/81/96/86/393819686.db2.gz ATIOZJHNBUBPIM-UHFFFAOYSA-N -1 3 287.319 2.784 40 0 CFABHM CN1C[C@H](C(=O)[O-])[C@@H](c2ccc(Cl)c(Cl)c2)C1 ZINC000117674729 393910463 /nfs/dbraw/zinc/91/04/63/393910463.db2.gz SDRFWMIGFUDRMB-BDAKNGLRSA-N -1 3 274.147 2.723 40 0 CFABHM Cc1cc(C)c(OS(=O)(=O)[N-]c2cccnc2)c(C)c1 ZINC000005394191 170094394 /nfs/dbraw/zinc/09/43/94/170094394.db2.gz MUPFXZCFNRPLJZ-UHFFFAOYSA-N -1 3 292.360 2.743 40 0 CFABHM Cc1ccc2[n-]cc(C(=O)NCc3cccs3)c(=O)c2c1 ZINC000008677557 170345212 /nfs/dbraw/zinc/34/52/12/170345212.db2.gz MKKIWAYJKQGADO-UHFFFAOYSA-N -1 3 298.367 2.828 40 0 CFABHM COc1ccc(CCNC(=S)c2ccc([O-])cc2)cc1 ZINC000009188129 170365605 /nfs/dbraw/zinc/36/56/05/170365605.db2.gz QZQHUOLYXKWYNU-UHFFFAOYSA-N -1 3 287.384 2.909 40 0 CFABHM O=C([O-])c1ccccc1CN1CCC[C@H](c2cnccn2)C1 ZINC000072369380 176384379 /nfs/dbraw/zinc/38/43/79/176384379.db2.gz KDEQKHZBNOLXGF-AWEZNQCLSA-N -1 3 297.358 2.554 40 0 CFABHM Cc1cc([N-]C(=O)c2ncoc2-c2cccs2)no1 ZINC000072389409 176393948 /nfs/dbraw/zinc/39/39/48/176393948.db2.gz NYUMAMFUBCULIK-UHFFFAOYSA-N -1 3 275.289 2.952 40 0 CFABHM CC(C)C(=O)N1NC2=C(C[C@H](C)CC2)[C@]1([O-])C(F)(F)F ZINC000252394436 277332419 /nfs/dbraw/zinc/33/24/19/277332419.db2.gz LISNBIPCAWVBFC-PTRXPTGYSA-N -1 3 292.301 2.528 40 0 CFABHM CC(C)C(=O)N1NC2=C(CCC[C@H]2C)[C@]1([O-])C(F)(F)F ZINC000409181214 277332435 /nfs/dbraw/zinc/33/24/35/277332435.db2.gz ZEMRXAREPGCHSX-LNLATYFQSA-N -1 3 292.301 2.528 40 0 CFABHM CC(C)C(=O)N1NC2=C(CCC[C@H]2C)[C@@]1([O-])C(F)(F)F ZINC000006409579 346214356 /nfs/dbraw/zinc/21/43/56/346214356.db2.gz ZEMRXAREPGCHSX-VDDIYKPWSA-N -1 3 292.301 2.528 40 0 CFABHM COc1cccc(-c2ccc([O-])c(C=O)c2)c1OC ZINC000096312894 347701055 /nfs/dbraw/zinc/70/10/55/347701055.db2.gz UPHGBBNKDCPGJC-UHFFFAOYSA-N -1 3 258.273 2.889 40 0 CFABHM N[C@@](Cc1ccc(Cl)cc1)(C(=O)[O-])c1ccccc1 ZINC000002047931 371714967 /nfs/dbraw/zinc/71/49/67/371714967.db2.gz IPGGTWDHHJNRQE-OAHLLOKOSA-N -1 3 275.735 2.821 40 0 CFABHM CCOC(=O)c1[n-]c2cc(Cl)cc(F)c2c1C=O ZINC000003679829 371814400 /nfs/dbraw/zinc/81/44/00/371814400.db2.gz HVWUQJYANOWQFB-UHFFFAOYSA-N -1 3 269.659 2.950 40 0 CFABHM [O-]c1ccccc1C(=S)NCCc1ccccc1 ZINC000015015043 372076732 /nfs/dbraw/zinc/07/67/32/372076732.db2.gz IYZUNKCOSCFFPU-UHFFFAOYSA-N -1 3 257.358 2.900 40 0 CFABHM COc1ccc([N-]S(=O)(=O)c2ccc(F)cc2C)cc1 ZINC000041091197 372811993 /nfs/dbraw/zinc/81/19/93/372811993.db2.gz HTUHPXUOKLDNEZ-UHFFFAOYSA-N -1 3 295.335 2.944 40 0 CFABHM CCc1cc(N)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000216798061 382784802 /nfs/dbraw/zinc/78/48/02/382784802.db2.gz ZLCHUTMYAHUADJ-UHFFFAOYSA-N -1 3 276.361 2.632 40 0 CFABHM O=C([N-]c1ccc(Br)cc1F)c1cnco1 ZINC000224060198 382809130 /nfs/dbraw/zinc/80/91/30/382809130.db2.gz IUBYYKGXIXCQDT-UHFFFAOYSA-N -1 3 285.072 2.829 40 0 CFABHM CC(C)(C)NC(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225974198 382823744 /nfs/dbraw/zinc/82/37/44/382823744.db2.gz LQOFNBXYHPNJJJ-UHFFFAOYSA-N -1 3 251.717 2.745 40 0 CFABHM O=C([O-])c1ccccc1-n1cc(CN2CCCCCC2)cn1 ZINC000257246506 304266623 /nfs/dbraw/zinc/26/66/23/304266623.db2.gz IUJNFUOQPXGULR-UHFFFAOYSA-N -1 3 299.374 2.947 40 0 CFABHM COP([O-])(=NC(=O)c1cccc2ccccc21)OC ZINC000005411162 170095803 /nfs/dbraw/zinc/09/58/03/170095803.db2.gz OXDWMXDRZPYTSH-UHFFFAOYSA-N -1 3 279.232 2.971 40 0 CFABHM COP(=O)([N-]C(=O)c1cccc2ccccc21)OC ZINC000005411162 170095805 /nfs/dbraw/zinc/09/58/05/170095805.db2.gz OXDWMXDRZPYTSH-UHFFFAOYSA-N -1 3 279.232 2.971 40 0 CFABHM Cn1ccnc1SCc1ccc([O-])c2ncccc12 ZINC000005635111 170122495 /nfs/dbraw/zinc/12/24/95/170122495.db2.gz SAIBXUTYNNQGHV-UHFFFAOYSA-N -1 3 271.345 2.966 40 0 CFABHM CSCC[C@@H](NCc1ccccc1OC(C)C)C(=O)[O-] ZINC000062718290 175673280 /nfs/dbraw/zinc/67/32/80/175673280.db2.gz GIYKYXSGOWUJKP-CYBMUJFWSA-N -1 3 297.420 2.770 40 0 CFABHM C[C@@H]1Cc2cc(S(=O)(=O)[N-]c3ccccc3)ccc2N1 ZINC000078403820 177338203 /nfs/dbraw/zinc/33/82/03/177338203.db2.gz FPRNGAHVONALJV-LLVKDONJSA-N -1 3 288.372 2.844 40 0 CFABHM Nc1ccc([O-])c(-c2nc3cc(Cl)cnc3o2)c1 ZINC000078406910 177338747 /nfs/dbraw/zinc/33/87/47/177338747.db2.gz ZUTYEMXELOJHCK-UHFFFAOYSA-N -1 3 261.668 2.831 40 0 CFABHM O=C([O-])[C@H](c1ccc(F)cc1F)N1CCCCC1 ZINC000008699014 534531087 /nfs/dbraw/zinc/53/10/87/534531087.db2.gz UARQIWSOZJIUDL-LBPRGKRZSA-N -1 3 255.264 2.576 40 0 CFABHM CCC[C@H](C(=O)c1ccc([O-])c(OC)c1)N1CCCC1 ZINC000096032836 347700564 /nfs/dbraw/zinc/70/05/64/347700564.db2.gz LGTMQHOZRKNUTB-CYBMUJFWSA-N -1 3 277.364 2.848 40 0 in-vitro CFABHM COc1ccc(-c2ccc([O-])c(C=O)c2)c(OC)c1OC ZINC000096312795 347701279 /nfs/dbraw/zinc/70/12/79/347701279.db2.gz ARODFHBLNYXYLI-UHFFFAOYSA-N -1 3 288.299 2.898 40 0 CFABHM Cc1nc(C(=O)[N-]c2nc(CC3CC3)ns2)sc1C ZINC000685939031 539987658 /nfs/dbraw/zinc/98/76/58/539987658.db2.gz CFQWZBZESVCTEA-UHFFFAOYSA-N -1 3 294.405 2.816 40 0 CFABHM O=C([O-])[C@@H](c1ccccc1C(F)(F)F)N1CCCC1 ZINC000037360381 304097172 /nfs/dbraw/zinc/09/71/72/304097172.db2.gz MYKWOTXPBKSNRW-LLVKDONJSA-N -1 3 273.254 2.927 40 0 CFABHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)c1ccc(C)cc1 ZINC000033775772 372500209 /nfs/dbraw/zinc/50/02/09/372500209.db2.gz KNYKJXWICJSYQZ-SNVBAGLBSA-N -1 3 294.376 2.639 40 0 CFABHM O=S(=O)([N-]c1ccccc1F)c1ccc2c(c1)CCN2 ZINC000034955672 372520185 /nfs/dbraw/zinc/52/01/85/372520185.db2.gz IVJCTQMJNKRUOK-UHFFFAOYSA-N -1 3 292.335 2.595 40 0 CFABHM CSCC[C@H](NCc1ccccc1OC(C)C)C(=O)[O-] ZINC000062718289 373763362 /nfs/dbraw/zinc/76/33/62/373763362.db2.gz GIYKYXSGOWUJKP-ZDUSSCGKSA-N -1 3 297.420 2.770 40 0 CFABHM Cc1ccccc1COc1ccccc1CNCC(=O)[O-] ZINC000062718304 373763713 /nfs/dbraw/zinc/76/37/13/373763713.db2.gz USISIZCQOWIFRQ-UHFFFAOYSA-N -1 3 285.343 2.748 40 0 CFABHM Cc1nc(-c2ccc(Br)cc2)cc(=O)[n-]1 ZINC000082326986 374737786 /nfs/dbraw/zinc/73/77/86/374737786.db2.gz WJBZVABQWCTBBN-UHFFFAOYSA-N -1 3 265.110 2.508 40 0 CFABHM O=c1[nH]nc2[n-]c3c(cc1-2)C(=O)C[C@H](c1ccccc1)C3 ZINC000010339450 284846296 /nfs/dbraw/zinc/84/62/96/284846296.db2.gz BWIRRNXCMZPHBS-SNVBAGLBSA-N -1 3 279.299 2.576 40 0 CFABHM O=C(NC1CCCC1)c1ccc2[n-]c(Cl)nc2c1 ZINC000225974517 382823825 /nfs/dbraw/zinc/82/38/25/382823825.db2.gz ZSEAWCZJANQJNL-UHFFFAOYSA-N -1 3 263.728 2.889 40 0 CFABHM CCCNCc1cc(Cl)cc(Cl)c1OCC(=O)[O-] ZINC000062716995 393627664 /nfs/dbraw/zinc/62/76/64/393627664.db2.gz HKWPAZQLZFITCU-UHFFFAOYSA-N -1 3 292.162 2.956 40 0 CFABHM Cc1ccc(CNCc2cccc(OCC(=O)[O-])c2)cc1 ZINC000062717079 393627696 /nfs/dbraw/zinc/62/76/96/393627696.db2.gz WPHQJURQGLHTSB-UHFFFAOYSA-N -1 3 285.343 2.748 40 0 CFABHM CN1CCC[C@H]1c1nccnc1-c1cccc(C(=O)[O-])c1 ZINC000257275715 393945038 /nfs/dbraw/zinc/94/50/38/393945038.db2.gz NQPVYOWRNPFAQE-ZDUSSCGKSA-N -1 3 283.331 2.609 40 0 CFABHM C[C@@H](NCCc1ccc(O)cc1)C(=O)c1ccc([O-])cc1 ZINC000021985145 171345335 /nfs/dbraw/zinc/34/53/35/171345335.db2.gz WNCXDNZVUJLFPD-GFCCVEGCSA-N -1 3 285.343 2.501 40 0 CFABHM O=C([O-])[C@H](c1cccc(C(F)(F)F)c1)N1CCCC1 ZINC000037360340 173150457 /nfs/dbraw/zinc/15/04/57/173150457.db2.gz UULBEMKKYUAIHR-NSHDSACASA-N -1 3 273.254 2.927 40 0 CFABHM Cc1cccc(Cl)c1CN1CCC[C@@H](C(=O)[O-])C1 ZINC000038539929 174145289 /nfs/dbraw/zinc/14/52/89/174145289.db2.gz QYFXBCPQUIXUIE-LLVKDONJSA-N -1 3 267.756 2.945 40 0 CFABHM Cc1cccc(Cl)c1CN1CCC[C@H](C(=O)[O-])C1 ZINC000038539939 174145400 /nfs/dbraw/zinc/14/54/00/174145400.db2.gz QYFXBCPQUIXUIE-NSHDSACASA-N -1 3 267.756 2.945 40 0 CFABHM Cc1cc(CN2CCC[C@@H](C(=O)[O-])C2)ccc1Cl ZINC000038539664 174145651 /nfs/dbraw/zinc/14/56/51/174145651.db2.gz ISEBBYQVJSUERR-GFCCVEGCSA-N -1 3 267.756 2.945 40 0 CFABHM O=C([O-])c1ccccc1CN1CCC[C@@H](c2cnccn2)C1 ZINC000072369381 176384272 /nfs/dbraw/zinc/38/42/72/176384272.db2.gz KDEQKHZBNOLXGF-CQSZACIVSA-N -1 3 297.358 2.554 40 0 CFABHM CC(C)CN1CCC[C@@H]1c1nccnc1[N-]c1cnccn1 ZINC000072384601 176388640 /nfs/dbraw/zinc/38/86/40/176388640.db2.gz IZOCJYNFFHTEHL-CYBMUJFWSA-N -1 3 298.394 2.803 40 0 CFABHM C[C@@H]1[C@@H](C)CCC[C@@H]1[N-]S(=O)(=O)c1cccs1 ZINC000004501702 288963257 /nfs/dbraw/zinc/96/32/57/288963257.db2.gz QPHLNSUOZVGCOE-AXFHLTTASA-N -1 3 273.423 2.851 40 0 CFABHM Cc1cc(=O)[n-]c([C@@]2(C)CCCN2C(=O)c2ccccc2)n1 ZINC000257252572 301373523 /nfs/dbraw/zinc/37/35/23/301373523.db2.gz JVFXHHJKTIQGKU-QGZVFWFLSA-N -1 3 297.358 2.642 40 0 CFABHM CN1C[C@@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)[O-])C1 ZINC000217665988 333122687 /nfs/dbraw/zinc/12/26/87/333122687.db2.gz YJEASCFQASAFMW-VHSXEESVSA-N -1 3 274.147 2.723 40 0 CFABHM O=C(CSc1n[n-]c(-c2ccccn2)n1)c1ccccc1 ZINC000071834814 527051085 /nfs/dbraw/zinc/05/10/85/527051085.db2.gz ZQSMYFQYSQUDTC-UHFFFAOYSA-N -1 3 296.355 2.842 40 0 CFABHM Cc1ccc(C)c(-n2ncc3c2[n-]c(=S)[nH]c3=O)c1 ZINC000085397959 179050369 /nfs/dbraw/zinc/05/03/69/179050369.db2.gz XMNHMVMVBMWPOD-UHFFFAOYSA-N -1 3 272.333 2.801 40 0 CFABHM O=C(NCc1cccnc1)c1ccc2[n-]c(Cl)nc2c1 ZINC000225976982 189768151 /nfs/dbraw/zinc/76/81/51/189768151.db2.gz CZBXMKXTSLKPKR-UHFFFAOYSA-N -1 3 286.722 2.541 40 0 CFABHM CCCN(CCC)c1nc(C)[n-]c2nc(Cl)nc1-2 ZINC000004353727 371853084 /nfs/dbraw/zinc/85/30/84/371853084.db2.gz LFIVXCGAAMILTK-UHFFFAOYSA-N -1 3 267.764 2.941 40 0 CFABHM CCCN(CCC)c1[n-]c(C)nc2nc(Cl)nc1-2 ZINC000004353727 371853091 /nfs/dbraw/zinc/85/30/91/371853091.db2.gz LFIVXCGAAMILTK-UHFFFAOYSA-N -1 3 267.764 2.941 40 0 CFABHM CCCN(CCC)c1nc(C)nc2[n-]c(Cl)nc21 ZINC000004353727 371853096 /nfs/dbraw/zinc/85/30/96/371853096.db2.gz LFIVXCGAAMILTK-UHFFFAOYSA-N -1 3 267.764 2.941 40 0 CFABHM CCCN(CCC)c1nc(C)nc2nc(Cl)[n-]c21 ZINC000004353727 371853102 /nfs/dbraw/zinc/85/31/02/371853102.db2.gz LFIVXCGAAMILTK-UHFFFAOYSA-N -1 3 267.764 2.941 40 0 CFABHM CCC[C@@H](C)Sc1nc2c([n-]1)n(C)c(=O)n(C)c2=S ZINC000017379713 372134681 /nfs/dbraw/zinc/13/46/81/372134681.db2.gz NWBVIGYBNJGASV-SSDOTTSWSA-N -1 3 298.437 2.610 40 0 CFABHM O=c1[n-]c(Cl)nc2c(Br)cccc12 ZINC000026899520 372330783 /nfs/dbraw/zinc/33/07/83/372330783.db2.gz JSFQZYFLOYNXQM-UHFFFAOYSA-N -1 3 259.490 2.751 40 0 CFABHM O=C(Nc1ccc(F)cc1)c1c[n-]c2ccccc2c1=O ZINC000032643687 372451849 /nfs/dbraw/zinc/45/18/49/372451849.db2.gz QFUMUFAZONXHJY-UHFFFAOYSA-N -1 3 282.274 2.920 40 0 CFABHM O=C(Nc1ccc(F)cc1)c1cnc2ccccc2c1[O-] ZINC000032643687 372451856 /nfs/dbraw/zinc/45/18/56/372451856.db2.gz QFUMUFAZONXHJY-UHFFFAOYSA-N -1 3 282.274 2.920 40 0 CFABHM O=C(Nc1ccccc1)N1CCN=C1c1ccccc1[O-] ZINC000034240700 372507189 /nfs/dbraw/zinc/50/71/89/372507189.db2.gz KEXQOKCPDZCUCG-UHFFFAOYSA-N -1 3 281.315 2.687 40 0 CFABHM CC(C)Oc1ccc(Cl)cc1CN[C@@H](C)C(=O)[O-] ZINC000062718266 373763650 /nfs/dbraw/zinc/76/36/50/373763650.db2.gz BIVYWRQPRLFKSU-VIFPVBQESA-N -1 3 271.744 2.690 40 0 CFABHM [O-]c1cccnc1NC(=S)NCc1ccccc1Cl ZINC000223934102 382808285 /nfs/dbraw/zinc/80/82/85/382808285.db2.gz WMZWZCQQSKYQSF-UHFFFAOYSA-N -1 3 293.779 2.927 40 0 CFABHM CN(C)[C@](C)(C(=O)[O-])c1ccc(Cl)cc1Cl ZINC000037357569 289396299 /nfs/dbraw/zinc/39/62/99/289396299.db2.gz RQDTXIBYJYXCSC-NSHDSACASA-N -1 3 262.136 2.855 40 0 CFABHM Cc1cc(Cl)ccc1CN1CCC[C@H](C(=O)[O-])C1 ZINC000038539798 174145426 /nfs/dbraw/zinc/14/54/26/174145426.db2.gz CATGSIVWPJXZHP-LBPRGKRZSA-N -1 3 267.756 2.945 40 0 CFABHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=S)c2ccccc2)N1 ZINC000408723034 260029004 /nfs/dbraw/zinc/02/90/04/260029004.db2.gz LWXNFJJBOIRFMN-LLVKDONJSA-N -1 3 288.294 2.695 40 0 CFABHM COc1c([O-])cc2c(c1O)C(=O)C[C@H](c1ccccc1)O2 ZINC000013130930 277791070 /nfs/dbraw/zinc/79/10/70/277791070.db2.gz QUAPPCXFYKSDSV-GFCCVEGCSA-N -1 3 286.283 2.813 40 0 endogenous,in-man CFABHM CN1C[C@H](C(=O)[O-])[C@H](c2ccc(Cl)c(Cl)c2)C1 ZINC000217666070 333122543 /nfs/dbraw/zinc/12/25/43/333122543.db2.gz SDRFWMIGFUDRMB-IUCAKERBSA-N -1 3 274.147 2.723 40 0 CFABHM Cc1ccc([C@H](N)c2nc(-c3ccccc3[O-])n[nH]2)cc1 ZINC000095534080 185006608 /nfs/dbraw/zinc/00/66/08/185006608.db2.gz QAEYGASZMUYEGM-AWEZNQCLSA-N -1 3 280.331 2.534 40 0 CFABHM O=c1[n-]cncc1Oc1ccc(Br)cc1 ZINC000685936453 540915431 /nfs/dbraw/zinc/91/54/31/540915431.db2.gz YBLUXWXFAJDDBE-UHFFFAOYSA-N -1 3 267.082 2.737 40 0 CFABHM O=S(=O)([N-]C1[C@@H]2CCCC[C@H]12)c1ccc(Cl)s1 ZINC000012241769 371950295 /nfs/dbraw/zinc/95/02/95/371950295.db2.gz MUZSLFUNQVPKAQ-OQJHAAMPSA-N -1 3 291.825 2.868 40 0 CFABHM O=C([O-])[C@H](NCc1ccccc1)c1ccc(F)cc1 ZINC000016158624 372101463 /nfs/dbraw/zinc/10/14/63/372101463.db2.gz KGMFSTPSQOLFGB-CQSZACIVSA-N -1 3 259.280 2.741 40 0 CFABHM CSc1nnc(NC(=O)Nc2ccccc2Cl)[n-]1 ZINC000016248675 372102443 /nfs/dbraw/zinc/10/24/43/372102443.db2.gz CBWLRVCCXZIVLA-UHFFFAOYSA-N -1 3 283.744 2.824 40 0 CFABHM CSc1n[n-]c(NC(=O)Nc2ccccc2Cl)n1 ZINC000016248675 372102451 /nfs/dbraw/zinc/10/24/51/372102451.db2.gz CBWLRVCCXZIVLA-UHFFFAOYSA-N -1 3 283.744 2.824 40 0 CFABHM CSc1nc(NC(=O)Nc2ccccc2Cl)n[n-]1 ZINC000016248675 372102456 /nfs/dbraw/zinc/10/24/56/372102456.db2.gz CBWLRVCCXZIVLA-UHFFFAOYSA-N -1 3 283.744 2.824 40 0 CFABHM CC(C)c1cc(=O)[n-]c([C@@H]2CCCN2C(=O)C(C)(C)C)n1 ZINC000019452493 372165146 /nfs/dbraw/zinc/16/51/46/372165146.db2.gz QAFHOZHCZQWGHP-LBPRGKRZSA-N -1 3 291.395 2.603 40 0 CFABHM Nc1nc(-c2ccc(-c3ccccc3)cc2)cc(=O)[n-]1 ZINC000017040299 372126108 /nfs/dbraw/zinc/12/61/08/372126108.db2.gz OZMKLCWIDDOBPE-UHFFFAOYSA-N -1 3 263.300 2.686 40 0 CFABHM COc1ccc(NC(=O)c2c[n-]c3ccccc3c2=O)cc1 ZINC000031544731 372412351 /nfs/dbraw/zinc/41/23/51/372412351.db2.gz UFDILRBQIHLZHV-UHFFFAOYSA-N -1 3 294.310 2.789 40 0 CFABHM COc1ccc(NC(=O)c2cnc3ccccc3c2[O-])cc1 ZINC000031544731 372412359 /nfs/dbraw/zinc/41/23/59/372412359.db2.gz UFDILRBQIHLZHV-UHFFFAOYSA-N -1 3 294.310 2.789 40 0 CFABHM Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2 ZINC000034955717 372520310 /nfs/dbraw/zinc/52/03/10/372520310.db2.gz LVHWYSDDULQXSI-UHFFFAOYSA-N -1 3 288.372 2.764 40 0 CFABHM CC(C)Oc1c(Cl)cc(Cl)cc1CNCC(=O)[O-] ZINC000062718261 373764083 /nfs/dbraw/zinc/76/40/83/373764083.db2.gz RETXRUIUBVNTHX-UHFFFAOYSA-N -1 3 292.162 2.955 40 0 CFABHM CN1CCC(c2cccc(-c3cncc(C(=O)[O-])c3)n2)CC1 ZINC000257277913 190025248 /nfs/dbraw/zinc/02/52/48/190025248.db2.gz OAALJSRHCSHXIE-UHFFFAOYSA-N -1 3 297.358 2.651 40 0 CFABHM CN1CCC[C@@H]1c1cncc(-c2cccc(C(=O)[O-])c2)n1 ZINC000257326663 190035165 /nfs/dbraw/zinc/03/51/65/190035165.db2.gz WYDAWPQHPOMDOI-OAHLLOKOSA-N -1 3 283.331 2.609 40 0 CFABHM C[C@H]1CN(Cc2ccccc2)C[C@@]1(C(=O)[O-])C(F)(F)F ZINC000199548632 382771994 /nfs/dbraw/zinc/77/19/94/382771994.db2.gz GPAPGABTUHVVMV-GXFFZTMASA-N -1 3 287.281 2.772 40 0 CFABHM C[C@H]1CN(Cc2ccccc2)C[C@]1(C(=O)[O-])C(F)(F)F ZINC000253380216 383452931 /nfs/dbraw/zinc/45/29/31/383452931.db2.gz GPAPGABTUHVVMV-GWCFXTLKSA-N -1 3 287.281 2.772 40 0 CFABHM CCCOc1ccc(Cl)cc1CNCCC(=O)[O-] ZINC000062718157 393627453 /nfs/dbraw/zinc/62/74/53/393627453.db2.gz IESPMLGWWGVCFT-UHFFFAOYSA-N -1 3 271.744 2.693 40 0 CFABHM O=C([O-])COc1cccc(CNCc2ccc(F)cc2)c1 ZINC000062717072 393627738 /nfs/dbraw/zinc/62/77/38/393627738.db2.gz BAKSGMZGKQNUJK-UHFFFAOYSA-N -1 3 289.306 2.579 40 0 CFABHM N[C@@H](C(=O)[O-])c1ccc(F)c(Oc2ccccc2)c1 ZINC000199810235 393747870 /nfs/dbraw/zinc/74/78/70/393747870.db2.gz YTVVGTAPGBUULG-CYBMUJFWSA-N -1 3 261.252 2.702 40 0 CFABHM CCOC(=O)c1cc(Cl)c(=O)[n-]c1C(F)F ZINC000096529332 393839707 /nfs/dbraw/zinc/83/97/07/393839707.db2.gz FRWWVQFYHVDKLP-UHFFFAOYSA-N -1 3 251.616 2.555 40 0 CFABHM CCOC(=O)c1cc(Br)c(=O)[n-]c1C(F)F ZINC000096529297 393837621 /nfs/dbraw/zinc/83/76/21/393837621.db2.gz VRYBDPNYPSOWEF-UHFFFAOYSA-N -1 3 296.067 2.664 40 0 CFABHM N=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)[O-])cc1 ZINC000004822907 170023740 /nfs/dbraw/zinc/02/37/40/170023740.db2.gz MKUMJWKZYHIGBV-UHFFFAOYSA-N -1 3 290.344 2.565 40 0 CFABHM O=C1S/C(=C\c2ccc[nH]2)C(=O)N1c1ccc([O-])cc1 ZINC000005552804 170112430 /nfs/dbraw/zinc/11/24/30/170112430.db2.gz OLWUAESBWQCYBJ-WQLSENKSSA-N -1 3 286.312 2.961 40 0 CFABHM COc1ccc(CN2CCC[C@H](C(=O)[O-])C2)cc1Cl ZINC000008209186 170324913 /nfs/dbraw/zinc/32/49/13/170324913.db2.gz WCDKPFLDAFIOOB-NSHDSACASA-N -1 3 283.755 2.645 40 0 CFABHM Cc1ccccc1OCC(=O)[N-]c1onc2c1CSC2 ZINC000038679448 174152454 /nfs/dbraw/zinc/15/24/54/174152454.db2.gz SJWPPCLTIJEHKX-UHFFFAOYSA-N -1 3 290.344 2.747 40 0 CFABHM N[C@H](C(=O)[O-])c1cc(Cl)cc(Cl)c1Cl ZINC000072196721 176338424 /nfs/dbraw/zinc/33/84/24/176338424.db2.gz PDBKAKXMXYTPFX-ZETCQYMHSA-N -1 3 254.500 2.731 40 0 CFABHM O=c1[nH]nc(-c2cc(Cl)ccc2[O-])c2ccccc12 ZINC000005532593 280388226 /nfs/dbraw/zinc/38/82/26/280388226.db2.gz NVGCARCANKLTLN-UHFFFAOYSA-N -1 3 272.691 2.949 40 0 CFABHM CCc1c([O-])[nH]c2cc(Br)ccc2c1=O ZINC000685937376 570389452 /nfs/dbraw/zinc/38/94/52/570389452.db2.gz RHWUWIDNHZLNAJ-UHFFFAOYSA-N -1 3 268.110 2.971 40 0 CFABHM CCc1c([O-])c2ccc(Br)cc2[nH]c1=O ZINC000685937376 570389453 /nfs/dbraw/zinc/38/94/53/570389453.db2.gz RHWUWIDNHZLNAJ-UHFFFAOYSA-N -1 3 268.110 2.971 40 0 CFABHM COC(=O)c1cccc2[n-]c(C(F)(F)Cl)nc21 ZINC000095740509 185024429 /nfs/dbraw/zinc/02/44/29/185024429.db2.gz IKCAGJRHYHJOSG-UHFFFAOYSA-N -1 3 260.627 2.638 40 0 CFABHM COC(=O)c1cccc2nc(C(F)(F)Cl)[n-]c21 ZINC000095740509 185024430 /nfs/dbraw/zinc/02/44/30/185024430.db2.gz IKCAGJRHYHJOSG-UHFFFAOYSA-N -1 3 260.627 2.638 40 0 CFABHM CC(=O)Nc1ccccc1-c1ccc([O-])c(C=O)c1 ZINC000096312829 347701401 /nfs/dbraw/zinc/70/14/01/347701401.db2.gz SKDMZDRXTCLCNQ-UHFFFAOYSA-N -1 3 255.273 2.830 40 0 CFABHM Clc1ccc(-c2nc3c([n-]2)ncnc3Cl)cn1 ZINC000096311653 347701497 /nfs/dbraw/zinc/70/14/97/347701497.db2.gz SEJQPKKKLGGWJV-UHFFFAOYSA-N -1 3 266.091 2.722 40 0 CFABHM CC(=O)Nc1nnc(SCc2ccc(C)cc2C)[n-]1 ZINC000005578327 371885001 /nfs/dbraw/zinc/88/50/01/371885001.db2.gz FITHQQMAMKJGDI-UHFFFAOYSA-N -1 3 276.365 2.672 40 0 CFABHM CC(=O)Nc1nc(SCc2ccc(C)cc2C)n[n-]1 ZINC000005578327 371885005 /nfs/dbraw/zinc/88/50/05/371885005.db2.gz FITHQQMAMKJGDI-UHFFFAOYSA-N -1 3 276.365 2.672 40 0 CFABHM CC(=O)Nc1n[n-]c(SCc2ccc(C)cc2C)n1 ZINC000005578327 371885011 /nfs/dbraw/zinc/88/50/11/371885011.db2.gz FITHQQMAMKJGDI-UHFFFAOYSA-N -1 3 276.365 2.672 40 0 CFABHM CN(C)C(=O)c1ccc(-c2ccc([O-])c(C=O)c2)cc1 ZINC000065342053 373857238 /nfs/dbraw/zinc/85/72/38/373857238.db2.gz IKAJHHNUDSZLFZ-UHFFFAOYSA-N -1 3 269.300 2.574 40 0 CFABHM Cc1nnc([N-]c2cccc([C@@H]3CCCN(C)C3)n2)s1 ZINC000072375911 374246659 /nfs/dbraw/zinc/24/66/59/374246659.db2.gz YBOBPTXQUIYEHL-LLVKDONJSA-N -1 3 289.408 2.794 40 0 CFABHM CCCCC[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000074927506 374446915 /nfs/dbraw/zinc/44/69/15/374446915.db2.gz VHSGPWKVAQXFPA-UHFFFAOYSA-N -1 3 291.800 2.817 40 0 CFABHM O=C([O-])c1ccc(CN2CCC[C@H](c3ccncn3)C2)cc1 ZINC000257250197 190019693 /nfs/dbraw/zinc/01/96/93/190019693.db2.gz JLMCBVYFPSJZDZ-HNNXBMFYSA-N -1 3 297.358 2.554 40 0 CFABHM Cc1nc(-c2cccc(C(=O)[O-])c2)cc([C@H]2CCCCN2)n1 ZINC000257328568 190034994 /nfs/dbraw/zinc/03/49/94/190034994.db2.gz XGFKFSPUWCHWMV-CQSZACIVSA-N -1 3 297.358 2.965 40 0 CFABHM CCN(CC)C(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225977738 382823891 /nfs/dbraw/zinc/82/38/91/382823891.db2.gz JEACGMNAKGDAIZ-UHFFFAOYSA-N -1 3 251.717 2.698 40 0 CFABHM CCOC(=O)c1n[n-]c(OC2CCCC2)c1Cl ZINC000096509295 393835459 /nfs/dbraw/zinc/83/54/59/393835459.db2.gz YFJAPEWOUUVPDV-UHFFFAOYSA-N -1 3 258.705 2.561 40 0 CFABHM CCOC(=O)c1[n-]nc(OC2CCCC2)c1Cl ZINC000096509295 393835463 /nfs/dbraw/zinc/83/54/63/393835463.db2.gz YFJAPEWOUUVPDV-UHFFFAOYSA-N -1 3 258.705 2.561 40 0 CFABHM Cc1cc(=O)[n-]c([C@]2(C)CCCN2Cc2ccc(O)cc2)n1 ZINC000257222219 393945056 /nfs/dbraw/zinc/94/50/56/393945056.db2.gz DSKSJQFABNXKRM-KRWDZBQOSA-N -1 3 299.374 2.707 40 0 CFABHM O=C([N-]C(=O)c1ccccc1)c1cc(-c2ccccc2)n[nH]1 ZINC000005543024 170111144 /nfs/dbraw/zinc/11/11/44/170111144.db2.gz WCYXNUKQIBAFHP-UHFFFAOYSA-N -1 3 291.310 2.647 40 0 CFABHM Cc1ccc(CNC(=O)c2c[n-]c3ccccc3c2=O)cc1 ZINC000022233881 171380105 /nfs/dbraw/zinc/38/01/05/171380105.db2.gz LCTNMTGJTZPERH-UHFFFAOYSA-N -1 3 292.338 2.767 40 0 CFABHM N[C@H](C(=O)[O-])c1ccc2ccccc2c1Br ZINC000072196948 176339289 /nfs/dbraw/zinc/33/92/89/176339289.db2.gz QFIURCVCOWVBDD-NSHDSACASA-N -1 3 280.121 2.687 40 0 CFABHM CC(=O)N1[N-]C(=O)c2ccccc2N=C1c1ccc(C)cc1 ZINC000017023153 277021163 /nfs/dbraw/zinc/02/11/63/277021163.db2.gz LWSNFOVGOOLCSZ-UHFFFAOYSA-N -1 3 293.326 2.580 40 0 CFABHM CC(C)C(=O)N1NC2=C(C[C@H](C)CC2)[C@]1([O-])C(F)(F)F ZINC000004559057 277332395 /nfs/dbraw/zinc/33/23/95/277332395.db2.gz LISNBIPCAWVBFC-LNLATYFQSA-N -1 3 292.301 2.528 40 0 CFABHM O=c1[n-]cncc1-c1cc(C(F)(F)F)ccc1F ZINC000096301420 347701241 /nfs/dbraw/zinc/70/12/41/347701241.db2.gz DDYQMHNZAOJOTA-UHFFFAOYSA-N -1 3 258.174 2.595 40 0 CFABHM CC(C)Cc1ccc(-c2cnc[n-]c2=O)c(F)c1F ZINC000096312762 347701366 /nfs/dbraw/zinc/70/13/66/347701366.db2.gz JFJVMOPTPURAOB-UHFFFAOYSA-N -1 3 264.275 2.914 40 0 CFABHM COC(=O)c1[n-]c2cccc(Br)c2c1C=O ZINC000091297070 180124970 /nfs/dbraw/zinc/12/49/70/180124970.db2.gz ACICOFWQWDQQNJ-UHFFFAOYSA-N -1 3 282.093 2.530 40 0 CFABHM Cc1cc(O)cc2cc3c(c([O-])c12)C(=O)CC[C@@H]3O ZINC000000015095 371508206 /nfs/dbraw/zinc/50/82/06/371508206.db2.gz LIETVYHJBSLSSW-NSHDSACASA-N -1 3 258.273 2.569 40 0 biogenic,in-vitro CFABHM O=C(NC1CCCCC1)c1c[n-]c2ccccc2c1=O ZINC000000043496 371515444 /nfs/dbraw/zinc/51/54/44/371515444.db2.gz AULFDYXEUGTVRD-UHFFFAOYSA-N -1 3 270.332 2.591 40 0 CFABHM N[C@](Cc1ccc(Cl)cc1)(C(=O)[O-])c1ccccc1 ZINC000001675135 371696855 /nfs/dbraw/zinc/69/68/55/371696855.db2.gz IPGGTWDHHJNRQE-HNNXBMFYSA-N -1 3 275.735 2.821 40 0 CFABHM COc1ccc(Br)cc1-c1n[nH]c(=S)[n-]1 ZINC000009286974 371900138 /nfs/dbraw/zinc/90/01/38/371900138.db2.gz ZYSXVWKVNVBJRW-UHFFFAOYSA-N -1 3 286.154 2.532 40 0 CFABHM O=C(Nc1ccccc1F)c1c[n-]c2ccccc2c1=O ZINC000032645816 372451962 /nfs/dbraw/zinc/45/19/62/372451962.db2.gz ZJEXZGAGJAZMMQ-UHFFFAOYSA-N -1 3 282.274 2.920 40 0 CFABHM O=C(Nc1ccccc1F)c1cnc2ccccc2c1[O-] ZINC000032645816 372451969 /nfs/dbraw/zinc/45/19/69/372451969.db2.gz ZJEXZGAGJAZMMQ-UHFFFAOYSA-N -1 3 282.274 2.920 40 0 CFABHM O=C([O-])c1ccc(CN2CCC(c3cnccn3)CC2)cc1 ZINC000257206799 190011206 /nfs/dbraw/zinc/01/12/06/190011206.db2.gz BEXUNWNJYYYVND-UHFFFAOYSA-N -1 3 297.358 2.554 40 0 CFABHM C[C@]1(c2ccccc2F)[N-]C(=O)[C@@H](F)CC1(F)F ZINC000261508374 190040272 /nfs/dbraw/zinc/04/02/72/190040272.db2.gz RUDNXXKXPOANBT-GXSJLCMTSA-N -1 3 261.218 2.534 40 0 CFABHM CCOC(=O)N1NC2=C(CCC[C@H]2C)[C@]1([O-])C(F)(F)F ZINC000409184577 393627808 /nfs/dbraw/zinc/62/78/08/393627808.db2.gz YFRDJSRFRPTTSG-FYBVGQRMSA-N -1 3 294.273 2.502 40 0 CFABHM C[C@@H](NC1CCC1)c1onc(-c2cccnc2)c1C(=O)[O-] ZINC000096296904 393818625 /nfs/dbraw/zinc/81/86/25/393818625.db2.gz SUTOWSBTEVBANS-SECBINFHSA-N -1 3 287.319 2.638 40 0 biogenic,in-vitro CFABHM COc1cc2c(cc1OC)[C@H](C)[P@](C)(=O)C=C2[O-] ZINC000001582210 286260547 /nfs/dbraw/zinc/26/05/47/286260547.db2.gz WVIRVASZLZIEDG-DCXZOGHSSA-N -1 3 268.249 2.954 40 0 CFABHM COC(=O)c1[n-]c2cc(Br)ccc2c1C=O ZINC000008378128 170333711 /nfs/dbraw/zinc/33/37/11/170333711.db2.gz OJXVCWALDGEKAY-UHFFFAOYSA-N -1 3 282.093 2.530 40 0 CFABHM COC(=O)c1cc(-c2ccc(Br)s2)n[n-]1 ZINC000038478431 174141985 /nfs/dbraw/zinc/14/19/85/174141985.db2.gz LVERVUKGSMZLOZ-UHFFFAOYSA-N -1 3 287.138 2.687 40 0 CFABHM COC(=O)c1cc(-c2ccc(Br)s2)[n-]n1 ZINC000038478431 174141987 /nfs/dbraw/zinc/14/19/87/174141987.db2.gz LVERVUKGSMZLOZ-UHFFFAOYSA-N -1 3 287.138 2.687 40 0 CFABHM CC(C)N1CCCC[C@@H]1c1ccnc([N-]c2cnccn2)n1 ZINC000072377462 176385920 /nfs/dbraw/zinc/38/59/20/176385920.db2.gz CFVSGNMERXGZGT-CQSZACIVSA-N -1 3 298.394 2.946 40 0 CFABHM CN1C[C@H](C(=O)[O-])[C@H](c2ccc(Cl)cc2Cl)C1 ZINC000217665902 333122460 /nfs/dbraw/zinc/12/24/60/333122460.db2.gz YJEASCFQASAFMW-UWVGGRQHSA-N -1 3 274.147 2.723 40 0 CFABHM Cc1nc(-c2ccc(Br)o2)cc(=O)[n-]1 ZINC000409432690 348601691 /nfs/dbraw/zinc/60/16/91/348601691.db2.gz XITVSTITDMHBAY-UHFFFAOYSA-N -1 3 255.071 2.513 40 0 CFABHM C[C@]1(C(F)(F)F)CN(Cc2ccccc2)C[C@H]1C(=O)[O-] ZINC000253380229 291374955 /nfs/dbraw/zinc/37/49/55/291374955.db2.gz JKIHXSAFHMAOAR-AAEUAGOBSA-N -1 3 287.281 2.772 40 0 CFABHM Cc1ccc(S(=O)(=O)[N-]c2cc(N)ccc2C)cc1 ZINC000000242098 371566226 /nfs/dbraw/zinc/56/62/26/371566226.db2.gz ITRUNRYYYCHQOC-UHFFFAOYSA-N -1 3 276.361 2.686 40 0 CFABHM CCC1(CC)C(=O)N=C(Nc2ccccc2)[N-]C1=O ZINC000001752119 371705076 /nfs/dbraw/zinc/70/50/76/371705076.db2.gz OWJHVTNAMJSHRF-UHFFFAOYSA-N -1 3 259.309 2.758 40 0 CFABHM C[C@@H]1CCC[C@@H]([N-]S(=O)(=O)c2cccs2)[C@@H]1C ZINC000004501703 371858787 /nfs/dbraw/zinc/85/87/87/371858787.db2.gz QPHLNSUOZVGCOE-GMTAPVOTSA-N -1 3 273.423 2.851 40 0 CFABHM CSc1nnc(NC(=O)Nc2ccc(Cl)cc2)[n-]1 ZINC000016248665 372103609 /nfs/dbraw/zinc/10/36/09/372103609.db2.gz RDUCUEGIIFVSJH-UHFFFAOYSA-N -1 3 283.744 2.824 40 0 CFABHM CSc1n[n-]c(NC(=O)Nc2ccc(Cl)cc2)n1 ZINC000016248665 372103613 /nfs/dbraw/zinc/10/36/13/372103613.db2.gz RDUCUEGIIFVSJH-UHFFFAOYSA-N -1 3 283.744 2.824 40 0 CFABHM CSc1nc(NC(=O)Nc2ccc(Cl)cc2)n[n-]1 ZINC000016248665 372103616 /nfs/dbraw/zinc/10/36/16/372103616.db2.gz RDUCUEGIIFVSJH-UHFFFAOYSA-N -1 3 283.744 2.824 40 0 CFABHM Cc1cc(=O)[n-]c([C@@H]2CCCN2C(=O)[C@H]2CC=CCC2)n1 ZINC000019118020 372149411 /nfs/dbraw/zinc/14/94/11/372149411.db2.gz KEIADYQKRRMQEF-STQMWFEESA-N -1 3 287.363 2.510 40 0 CFABHM Cc1nc(-c2cccc(C(=O)[O-])c2)cc([C@@H]2CCCCN2)n1 ZINC000257328567 190034718 /nfs/dbraw/zinc/03/47/18/190034718.db2.gz XGFKFSPUWCHWMV-AWEZNQCLSA-N -1 3 297.358 2.965 40 0 CFABHM O=Cc1ccc(Sc2nnc(-c3ccco3)[n-]2)o1 ZINC000408559256 380941836 /nfs/dbraw/zinc/94/18/36/380941836.db2.gz YUWPHHZHNLTTLV-UHFFFAOYSA-N -1 3 261.262 2.621 40 0 CFABHM O=Cc1ccc(Sc2nc(-c3ccco3)n[n-]2)o1 ZINC000408559256 380941840 /nfs/dbraw/zinc/94/18/40/380941840.db2.gz YUWPHHZHNLTTLV-UHFFFAOYSA-N -1 3 261.262 2.621 40 0 CFABHM O=Cc1ccc(Sc2n[n-]c(-c3ccco3)n2)o1 ZINC000408559256 380941842 /nfs/dbraw/zinc/94/18/42/380941842.db2.gz YUWPHHZHNLTTLV-UHFFFAOYSA-N -1 3 261.262 2.621 40 0 CFABHM COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Cl)c1[O-] ZINC000408818139 380948158 /nfs/dbraw/zinc/94/81/58/380948158.db2.gz PBBYQFBJHSGUJR-UITAMQMPSA-N -1 3 299.735 2.720 40 0 CFABHM CC[C@H](C)NC(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225973995 382824009 /nfs/dbraw/zinc/82/40/09/382824009.db2.gz IFKSXPJRTJTYCI-ZETCQYMHSA-N -1 3 251.717 2.745 40 0 CFABHM CCOc1c(Cl)cc(Cl)cc1CNCCC(=O)[O-] ZINC000062717985 393627524 /nfs/dbraw/zinc/62/75/24/393627524.db2.gz SWWJLEHPVHDXSQ-UHFFFAOYSA-N -1 3 292.162 2.956 40 0 CFABHM CCOC(=O)N1NC2=C(C[C@@H](C)CC2)[C@@]1([O-])C(F)(F)F ZINC000409055363 393627840 /nfs/dbraw/zinc/62/78/40/393627840.db2.gz KZBTYCAFLBMHHN-VAOFZXAKSA-N -1 3 294.273 2.502 40 0 CFABHM COc1c2cc(Br)ccc2oc1C(=O)[O-] ZINC000096379158 393820629 /nfs/dbraw/zinc/82/06/29/393820629.db2.gz OTVJQMSCAMCIJW-UHFFFAOYSA-N -1 3 271.066 2.902 40 0 CFABHM COc1nc2nccc(-c3ccc(C)cc3)c2c(=O)[n-]1 ZINC000022606905 286555876 /nfs/dbraw/zinc/55/58/76/286555876.db2.gz XYIKMMYEXWDCAK-UHFFFAOYSA-N -1 3 267.288 2.714 40 0 CFABHM CC1=C(C(=O)Nc2ccc(Cl)cc2[O-])CCO1 ZINC000044790197 175254247 /nfs/dbraw/zinc/25/42/47/175254247.db2.gz RLWDSAALCARDQO-UHFFFAOYSA-N -1 3 253.685 2.678 40 0 CFABHM CC(C)N1CCCC[C@H]1c1ccnc([N-]c2cnccn2)n1 ZINC000072377463 176386211 /nfs/dbraw/zinc/38/62/11/176386211.db2.gz CFVSGNMERXGZGT-AWEZNQCLSA-N -1 3 298.394 2.946 40 0 CFABHM C[C@@H]1CCC[C@H]([N-]S(=O)(=O)c2cccs2)[C@@H]1C ZINC000004501701 287491125 /nfs/dbraw/zinc/49/11/25/287491125.db2.gz QPHLNSUOZVGCOE-MXWKQRLJSA-N -1 3 273.423 2.851 40 0 CFABHM Cc1ccc([C@@H](N)c2nc(-c3ccccc3[O-])n[nH]2)cc1 ZINC000095534081 185006089 /nfs/dbraw/zinc/00/60/89/185006089.db2.gz QAEYGASZMUYEGM-CQSZACIVSA-N -1 3 280.331 2.534 40 0 CFABHM O=c1[nH]c(-c2cc(Cl)ccc2[O-])nc2ccccc12 ZINC000085650623 179110038 /nfs/dbraw/zinc/11/00/38/179110038.db2.gz KQFKPOUYBYDDGP-UHFFFAOYSA-N -1 3 272.691 2.949 40 0 CFABHM O=c1cc(CCc2ccc(Cl)cc2)[nH]c(=S)[n-]1 ZINC000409432596 348601192 /nfs/dbraw/zinc/60/11/92/348601192.db2.gz WNOBLNGGJAPVNQ-UHFFFAOYSA-N -1 3 266.753 2.910 40 0 CFABHM C[C@H]1[C@H]2C(=O)c3ccc([O-])cc3[C@]1(C)CCN2CC1CC1 ZINC000001999400 371712207 /nfs/dbraw/zinc/71/22/07/371712207.db2.gz HQBZLVPZOGIAIQ-SDDDUWNISA-N -1 3 285.387 2.967 40 0 in-man CFABHM CC(C)CCCCOc1ccc([C@H]2NC(=O)[N-]C2=O)cc1 ZINC000002097444 371715400 /nfs/dbraw/zinc/71/54/00/371715400.db2.gz ZYLHWZGPHFXFST-CQSZACIVSA-N -1 3 290.363 2.772 40 0 CFABHM [O-]c1ccc(O)c(Br)c1Br ZINC000004060567 371831303 /nfs/dbraw/zinc/83/13/03/371831303.db2.gz XIWRQEFBSZWJTH-UHFFFAOYSA-N -1 3 267.904 2.623 40 0 CFABHM CC(C)c1cc(=O)[n-]c([C@H]2CCCN2C(=O)C(C)(C)C)n1 ZINC000019452494 372165060 /nfs/dbraw/zinc/16/50/60/372165060.db2.gz QAFHOZHCZQWGHP-GFCCVEGCSA-N -1 3 291.395 2.603 40 0 CFABHM O=C1[N-]C(=O)C(=Cc2cccc(OC(F)(F)F)c2)S1 ZINC000034051487 372504580 /nfs/dbraw/zinc/50/45/80/372504580.db2.gz ALBGFVLKMMXQOA-YVMONPNESA-N -1 3 289.234 2.909 40 0 CFABHM CC(C)N(CC(=O)[O-])Cc1ccccc1Br ZINC000037994850 372753690 /nfs/dbraw/zinc/75/36/90/372753690.db2.gz NQOITTZNOJGPES-UHFFFAOYSA-N -1 3 286.169 2.744 40 0 CFABHM COC(=O)c1ccc(-c2ccc([O-])c(C=O)c2)cc1F ZINC000065342075 373856884 /nfs/dbraw/zinc/85/68/84/373856884.db2.gz ADQHOFJIVYNQAF-UHFFFAOYSA-N -1 3 274.247 2.797 40 0 CFABHM CCN(CC(=O)[O-])Cc1cccc(Cl)c1Cl ZINC000079421092 374609808 /nfs/dbraw/zinc/60/98/08/374609808.db2.gz OWXXLBLQVYJMKO-UHFFFAOYSA-N -1 3 262.136 2.900 40 0 CFABHM O=C1[N-]C(=O)C(=CNc2ccc(Br)cc2)S1 ZINC000101279339 375635205 /nfs/dbraw/zinc/63/52/05/375635205.db2.gz IUJJXTZDMSLJJR-YVMONPNESA-N -1 3 299.149 2.685 40 0 CFABHM O=C([O-])c1ccc(CN2CCC[C@@H](c3ccncn3)C2)cc1 ZINC000257250198 190019932 /nfs/dbraw/zinc/01/99/32/190019932.db2.gz JLMCBVYFPSJZDZ-OAHLLOKOSA-N -1 3 297.358 2.554 40 0 CFABHM Cc1ccc(CNC(=S)Nc2ncccc2[O-])cc1 ZINC000223943216 382807934 /nfs/dbraw/zinc/80/79/34/382807934.db2.gz QIJPZQYLMYDNIA-UHFFFAOYSA-N -1 3 273.361 2.582 40 0 CFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(C)C ZINC000225234092 382813630 /nfs/dbraw/zinc/81/36/30/382813630.db2.gz RZRSJYBOBDQPDT-SECBINFHSA-N -1 3 291.800 2.671 40 0 CFABHM CC(C)CNC(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225974101 382824081 /nfs/dbraw/zinc/82/40/81/382824081.db2.gz PQZIDWGRVBFCCX-UHFFFAOYSA-N -1 3 251.717 2.602 40 0 CFABHM CCO[C@H](C)OC(=O)Nc1cc(Cl)ccc1[O-] ZINC000255187200 383477023 /nfs/dbraw/zinc/47/70/23/383477023.db2.gz BWCZXKPFYWJKMH-ZETCQYMHSA-N -1 3 259.689 2.977 40 0 CFABHM CCNCc1cc(Cl)cc(Cl)c1OCC(=O)[O-] ZINC000062716994 256721904 /nfs/dbraw/zinc/72/19/04/256721904.db2.gz MEPBMTUWUIMADZ-UHFFFAOYSA-N -1 3 278.135 2.566 40 0 CFABHM CC[C@@H](C)NCc1cc(Cl)ccc1OCC(=O)[O-] ZINC000062717134 393627577 /nfs/dbraw/zinc/62/75/77/393627577.db2.gz NHLYDCBRHHPKNT-SECBINFHSA-N -1 3 271.744 2.692 40 0 CFABHM CC(C)Oc1ccc(Cl)cc1CNCCC(=O)[O-] ZINC000062718262 393627825 /nfs/dbraw/zinc/62/78/25/393627825.db2.gz WJHOLHUZYSUSSW-UHFFFAOYSA-N -1 3 271.744 2.692 40 0 CFABHM O=c1[n-]c(Cl)nc2cccc(Br)c12 ZINC000026899530 296593864 /nfs/dbraw/zinc/59/38/64/296593864.db2.gz HMANGZMSGJYPBK-UHFFFAOYSA-N -1 3 259.490 2.751 40 0 CFABHM O=C(NC(=S)Nc1ccccc1[O-])c1cccc(F)c1 ZINC000009064028 170362800 /nfs/dbraw/zinc/36/28/00/170362800.db2.gz IDSCGZWPTIQEOW-UHFFFAOYSA-N -1 3 290.319 2.658 40 0 CFABHM COc1ccc2oc(-c3ccc(N)cc3[O-])nc2c1 ZINC000020156625 171039550 /nfs/dbraw/zinc/03/95/50/171039550.db2.gz ZNLKSACMODOTEB-UHFFFAOYSA-N -1 3 256.261 2.791 40 0 CFABHM Cc1cccc(-c2c([O-])c3ccc[nH]c-3nc2=O)c1 ZINC000044790239 175254285 /nfs/dbraw/zinc/25/42/85/175254285.db2.gz BWNNOGQGBAIRFN-UHFFFAOYSA-N -1 3 252.273 2.604 40 0 CFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CC(C)(C)C ZINC000223008151 262362865 /nfs/dbraw/zinc/36/28/65/262362865.db2.gz ZPPLAJGLZUAAFC-UHFFFAOYSA-N -1 3 291.800 2.673 40 0 CFABHM O=c1cc(-c2ccc(Br)cc2)[nH]c(=S)[n-]1 ZINC000084122898 280392831 /nfs/dbraw/zinc/39/28/31/280392831.db2.gz NHQZUNGTYHBPLI-UHFFFAOYSA-N -1 3 283.150 2.862 40 0 CFABHM C[C@@]1(C(=O)[O-])CN(Cc2ccccc2)C[C@@H]1C(F)(F)F ZINC000199548488 289153731 /nfs/dbraw/zinc/15/37/31/289153731.db2.gz BTZYNZIGVLOIEE-WCQYABFASA-N -1 3 287.281 2.772 40 0 CFABHM C[C@@]1(C(F)(F)F)CN(Cc2ccccc2)C[C@H]1C(=O)[O-] ZINC000253380230 289154365 /nfs/dbraw/zinc/15/43/65/289154365.db2.gz JKIHXSAFHMAOAR-WCQYABFASA-N -1 3 287.281 2.772 40 0 CFABHM