smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(F)c1S(=O)(=O)Nc1ccc2[nH]c([C@@H]3CCCO3)nc2c1 ZINC000186970301 837509947 /nfs/dbraw/zinc/50/99/47/837509947.db2.gz RCLFZEKFQLLOTP-INIZCTEOSA-N 0 2 375.425 3.663 50 0 GHAALN CCOc1ccc(NS(=O)(=O)c2cc(-c3noc(CC)n3)cs2)cc1 ZINC000021702064 860910633 /nfs/dbraw/zinc/91/06/33/860910633.db2.gz ICZPQGGZLJURKU-UHFFFAOYSA-N 0 2 379.463 3.560 50 0 GHAALN Cc1nc(-n2[nH]c(C)c(CCC(=O)N(C)Cc3ccccc3)c2=O)sc1C ZINC000021803635 893304100 /nfs/dbraw/zinc/30/41/00/893304100.db2.gz JIPLZMNPPVKECQ-UHFFFAOYSA-N 0 2 384.505 3.551 50 0 GHAALN CN(Cc1n[nH]c(=O)[nH]1)C(=O)c1cc(-c2ccccc2)nc2ccc(Cl)cc21 ZINC000426430737 530022726 /nfs/dbraw/zinc/02/27/26/530022726.db2.gz MTNSIVZUSFPBBK-UHFFFAOYSA-N 0 2 393.834 3.651 50 0 GHAALN O=C([O-])c1cc([NH2+]Cc2ccccc2C(F)(F)F)ccc1N1CCOCC1 ZINC000004038076 204024905 /nfs/dbraw/zinc/02/49/05/204024905.db2.gz DTCUKYSBRUYMAC-UHFFFAOYSA-N 0 2 380.366 3.852 50 0 GHAALN COC(=O)c1c(NS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCC2 ZINC000004677607 204062697 /nfs/dbraw/zinc/06/26/97/204062697.db2.gz MUZFGXZIDUROPZ-UHFFFAOYSA-N 0 2 385.894 3.868 50 0 GHAALN COc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccccc2F)cc1 ZINC000005199890 204117463 /nfs/dbraw/zinc/11/74/63/204117463.db2.gz GPQYRAJERQHIHV-UHFFFAOYSA-N 0 2 389.386 3.595 50 0 GHAALN O=c1c2c(nc3[nH]ncn31)nc1c(c2-c2ccc(F)cc2)CCc2ccccc2-1 ZINC000008716854 204286422 /nfs/dbraw/zinc/28/64/22/204286422.db2.gz ZPKDJXACLJIATK-UHFFFAOYSA-N 0 2 383.386 3.538 50 0 GHAALN Cc1nn(-c2ccc(C)cc2)c(C)c1S(=O)(=O)Nc1ccc(F)c(F)c1 ZINC000064947346 205201716 /nfs/dbraw/zinc/20/17/16/205201716.db2.gz UNJUTIDJEUICHO-UHFFFAOYSA-N 0 2 377.416 3.877 50 0 GHAALN CC(C)CCN1C(=O)CCc2cc(NS(=O)(=O)c3ccccc3F)ccc21 ZINC000008840918 535385088 /nfs/dbraw/zinc/38/50/88/535385088.db2.gz KHLMGSJSJYGHGA-UHFFFAOYSA-N 0 2 390.480 3.952 50 0 GHAALN Nc1nc(Nc2ccc(Br)cc2)nc(-c2cc(Cl)ccc2O)n1 ZINC000000626159 570211378 /nfs/dbraw/zinc/21/13/78/570211378.db2.gz KPBLEOSZIBNXEU-UHFFFAOYSA-N 0 2 392.644 3.986 50 0 GHAALN COc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OCc1ccccc1Cl ZINC000000718657 570303406 /nfs/dbraw/zinc/30/34/06/570303406.db2.gz NRKFZSMPWRLLHJ-RHSMWYFYSA-N 0 2 379.865 3.716 50 0 GHAALN COc1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1Cl ZINC000002843503 570307455 /nfs/dbraw/zinc/30/74/55/570307455.db2.gz KDSQGJLMAIFLRB-UHFFFAOYSA-N 0 2 382.688 3.973 50 0 GHAALN Cc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)o1 ZINC000023710233 570369566 /nfs/dbraw/zinc/36/95/66/570369566.db2.gz UALQPSKHBMIKDY-UHFFFAOYSA-N 0 2 390.486 3.723 50 0 GHAALN O=S(=O)(Nc1cccnc1)c1cc(-c2noc(C3CCCC3)n2)cs1 ZINC000035557344 570396549 /nfs/dbraw/zinc/39/65/49/570396549.db2.gz XWDCQXDSFXEAFI-UHFFFAOYSA-N 0 2 376.463 3.652 50 0 GHAALN COc1ccc(Cl)cc1-n1cc(C(=O)c2ccccc2O)cc(C(C)=O)c1=O ZINC000014138380 570824639 /nfs/dbraw/zinc/82/46/39/570824639.db2.gz VGCBQQITAXVCKK-UHFFFAOYSA-N 0 2 397.814 3.639 50 0 GHAALN Cc1ccc(Cc2c(C)nc3[nH]c(CNc4cccc(Cl)c4)nn3c2=O)cc1 ZINC000101802935 570835461 /nfs/dbraw/zinc/83/54/61/570835461.db2.gz WNTAZBIBWGHDSG-UHFFFAOYSA-N 0 2 393.878 3.891 50 0 GHAALN O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCc2ccccc21 ZINC000015563581 570897174 /nfs/dbraw/zinc/89/71/74/570897174.db2.gz NBDYMNPDWZMYRD-UHFFFAOYSA-N 0 2 384.482 3.752 50 0 GHAALN O=C(N[C@@H]1CCCc2c1cnn2Cc1ccccc1)c1c(O)cc(F)cc1F ZINC000066045005 883370855 /nfs/dbraw/zinc/37/08/55/883370855.db2.gz FDJILTBMFNSAEE-QGZVFWFLSA-N 0 2 383.398 3.723 50 0 GHAALN Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)C(C)(C)C)cc3C2=O)c(C)c1 ZINC000004545230 204052604 /nfs/dbraw/zinc/05/26/04/204052604.db2.gz NQXNWADVGOQHBZ-UHFFFAOYSA-N 0 2 393.439 3.876 50 0 GHAALN O=C(c1ccco1)N1CCCc2ccc(NS(=O)(=O)c3cccs3)cc21 ZINC000005136521 204113836 /nfs/dbraw/zinc/11/38/36/204113836.db2.gz OCRDOYJDMYORIE-UHFFFAOYSA-N 0 2 388.470 3.735 50 0 GHAALN Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)Nc1cccc([C@H](C)O)c1 ZINC000009530505 204315639 /nfs/dbraw/zinc/31/56/39/204315639.db2.gz CZAOXLXXLZXXIN-NSHDSACASA-N 0 2 387.819 3.695 50 0 GHAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(Cl)cc3s2)cc1OC ZINC000011615635 204348202 /nfs/dbraw/zinc/34/82/02/204348202.db2.gz MPJMSXMXWBROCT-UHFFFAOYSA-N 0 2 384.866 3.768 50 0 GHAALN COC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3onc(C)c3C)s2)cc1 ZINC000065031386 205207022 /nfs/dbraw/zinc/20/70/22/205207022.db2.gz YTUXSZKDMCRHIY-UHFFFAOYSA-N 0 2 392.458 3.607 50 0 GHAALN Cc1nc2c(cnn2C(C)C)cc1C(=O)Nc1nc(-c2c(F)cccc2F)n[nH]1 ZINC000072311468 205322656 /nfs/dbraw/zinc/32/26/56/205322656.db2.gz DUXRMGCAIFAQQL-UHFFFAOYSA-N 0 2 397.389 3.636 50 0 GHAALN O=S(=O)(Nc1ccc2[nH]c(-c3ccco3)nc2c1)c1ccc(F)cc1F ZINC000072273200 205318531 /nfs/dbraw/zinc/31/85/31/205318531.db2.gz GGEOKCVOSAJSEP-UHFFFAOYSA-N 0 2 375.356 3.902 50 0 GHAALN O=S(=O)(Nc1ccc2nc(-c3ccco3)[nH]c2c1)c1ccc(F)cc1F ZINC000072273200 205318537 /nfs/dbraw/zinc/31/85/37/205318537.db2.gz GGEOKCVOSAJSEP-UHFFFAOYSA-N 0 2 375.356 3.902 50 0 GHAALN O=S(=O)(Nc1ccc2[nH]c(-c3ccco3)nc2c1)c1cc(F)ccc1F ZINC000072273198 205318838 /nfs/dbraw/zinc/31/88/38/205318838.db2.gz SMVXBOBXUHUMCQ-UHFFFAOYSA-N 0 2 375.356 3.902 50 0 GHAALN CC(=O)Nc1c(Br)cc(Br)c(O)c1Br ZINC000000625010 570211183 /nfs/dbraw/zinc/21/11/83/570211183.db2.gz NZMIFEFCJXTIJV-UHFFFAOYSA-N 0 2 387.853 3.638 50 0 GHAALN Cc1cc(C)nc(Nc2nc(C(=O)Nc3nc4c(s3)CCCC4)cs2)n1 ZINC000049032263 570261384 /nfs/dbraw/zinc/26/13/84/570261384.db2.gz VKPPLGOMYPTBRB-UHFFFAOYSA-N 0 2 386.506 3.881 50 0 GHAALN Cc1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)s1 ZINC000024070678 570378237 /nfs/dbraw/zinc/37/82/37/570378237.db2.gz LLHAACFYNWDXAZ-UHFFFAOYSA-N 0 2 388.518 3.842 50 0 GHAALN CCC[C@H]1SCCN1C(=O)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000072288338 570479108 /nfs/dbraw/zinc/47/91/08/570479108.db2.gz WTQCEAQEHUWXFV-OAHLLOKOSA-N 0 2 396.559 3.864 50 0 GHAALN CCCC(=O)Nc1nc2cc(NS(=O)(=O)c3cccs3)ccc2s1 ZINC000033116471 570814028 /nfs/dbraw/zinc/81/40/28/570814028.db2.gz FRXMSVFAQKKMNM-UHFFFAOYSA-N 0 2 381.504 3.897 50 0 GHAALN Cc1ccc(Cl)cc1N1C(=O)[C@H]2ON=C(c3ccccc3Cl)[C@@H]2C1=O ZINC000101359180 570820223 /nfs/dbraw/zinc/82/02/23/570820223.db2.gz YQFQEEHBPLXGRA-HOCLYGCPSA-N 0 2 375.211 3.594 50 0 GHAALN Cc1nc2[nH]c(CNc3cccc(Cl)c3C)nn2c(=O)c1Cc1ccccc1 ZINC000101802856 570835400 /nfs/dbraw/zinc/83/54/00/570835400.db2.gz LFDWDTZHBCZWQX-UHFFFAOYSA-N 0 2 393.878 3.891 50 0 GHAALN Cc1csc(-n2[nH]c(C)c(CCC(=O)Nc3ccc(Cl)cc3)c2=O)n1 ZINC000101832733 570836649 /nfs/dbraw/zinc/83/66/49/570836649.db2.gz FALALZYNKQODRD-UHFFFAOYSA-N 0 2 376.869 3.876 50 0 GHAALN COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F ZINC000012604615 570888111 /nfs/dbraw/zinc/88/81/11/570888111.db2.gz ODQDDBBIGDBYCM-UHFFFAOYSA-N 0 2 393.770 3.946 50 0 GHAALN COc1cc2[nH]c(=S)n(CCc3ccc(Cl)cc3)c(=O)c2cc1OC ZINC000003043368 862141149 /nfs/dbraw/zinc/14/11/49/862141149.db2.gz KKBMHNVZBFZART-UHFFFAOYSA-N 0 2 376.865 3.972 50 0 GHAALN CCCCCn1c(=O)c2ccc(C(=O)NCc3cccnc3)cc2[nH]c1=S ZINC000008625521 856299864 /nfs/dbraw/zinc/29/98/64/856299864.db2.gz ZIRYWOOJKKOEEF-UHFFFAOYSA-N 0 2 382.489 3.574 50 0 GHAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C(C)C)CC3)s1 ZINC000008977089 856683375 /nfs/dbraw/zinc/68/33/75/856683375.db2.gz QSSWOALXSUOKJD-UHFFFAOYSA-N 0 2 392.546 3.652 50 0 GHAALN CC(C)c1nnc(NS(=O)(=O)c2cc(F)c(Br)cc2F)s1 ZINC000095979831 860731806 /nfs/dbraw/zinc/73/18/06/860731806.db2.gz IPFBZVRRQHFDDO-UHFFFAOYSA-N 0 2 398.254 3.503 50 0 GHAALN COc1ccc(-c2cc3ncc(C(=O)c4cc(Cl)ccc4O)cn3n2)cc1 ZINC000021729230 893242621 /nfs/dbraw/zinc/24/26/21/893242621.db2.gz FOJPBCDPFNFKFC-UHFFFAOYSA-N 0 2 379.803 3.995 50 0 GHAALN COc1ccc(-c2nc(NS(=O)(=O)C=Cc3ccccc3)sc2C)cc1 ZINC000096730973 915009513 /nfs/dbraw/zinc/00/95/13/915009513.db2.gz IIYCBXJUISANQZ-SEYXRHQNSA-N 0 2 386.498 3.962 50 0 GHAALN O=S(=O)(Nc1nnc(C2(c3ccccc3)CC2)s1)c1ccccc1F ZINC000241383176 231039357 /nfs/dbraw/zinc/03/93/57/231039357.db2.gz MTAZQQXADCECOZ-UHFFFAOYSA-N 0 2 375.450 3.558 50 0 GHAALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000004001661 204022930 /nfs/dbraw/zinc/02/29/30/204022930.db2.gz MVZQECDNSUFKDS-UHFFFAOYSA-N 0 2 399.472 3.961 50 0 GHAALN COc1ccc2ccccc2c1C[NH2+]c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000004703564 204066142 /nfs/dbraw/zinc/06/61/42/204066142.db2.gz QSERNCAVGKXOFU-UHFFFAOYSA-N 0 2 392.455 3.995 50 0 GHAALN O=C(NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1)c1ccccc1F ZINC000004553722 204051977 /nfs/dbraw/zinc/05/19/77/204051977.db2.gz SVCGGVBVTNQTEH-HNNXBMFYSA-N 0 2 395.502 3.894 50 0 GHAALN CCCN1C(=O)[C@](O)(CC(=O)c2ccc(C)o2)c2cc(Br)ccc21 ZINC000004545108 204052190 /nfs/dbraw/zinc/05/21/90/204052190.db2.gz RVTLTFASZXUPAZ-SFHVURJKSA-N 0 2 392.249 3.568 50 0 GHAALN CC(C)C(=O)N1CCCc2ccc(NS(=O)(=O)c3ccccc3F)cc21 ZINC000005136586 204113811 /nfs/dbraw/zinc/11/38/11/204113811.db2.gz QSVHDRNQCRYTKK-UHFFFAOYSA-N 0 2 376.453 3.562 50 0 GHAALN CCOc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c(OCC)c1 ZINC000005464852 204135015 /nfs/dbraw/zinc/13/50/15/204135015.db2.gz SZGGGYVUXYFZGA-ICSRJNTNSA-N 0 2 380.444 3.654 50 0 GHAALN COC(=O)c1c(SCC(=O)Nc2cc(C)cc(C)c2)[nH]c2ccccc2c1=O ZINC000006733025 204197380 /nfs/dbraw/zinc/19/73/80/204197380.db2.gz GEZBDIQLZLPHFK-UHFFFAOYSA-N 0 2 396.468 3.662 50 0 GHAALN COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(OC)cc1 ZINC000007428275 204240691 /nfs/dbraw/zinc/24/06/91/204240691.db2.gz YRPDBDNPIKJICX-UHFFFAOYSA-N 0 2 395.433 3.636 50 0 GHAALN CCOc1ccc(NC(CC)=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1 ZINC000009009865 204296441 /nfs/dbraw/zinc/29/64/41/204296441.db2.gz YYLIKZOJMZVFPY-HTXNQAPBSA-N 0 2 393.443 3.753 50 0 GHAALN COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(C)ccc1OC ZINC000009646317 204317626 /nfs/dbraw/zinc/31/76/26/204317626.db2.gz FACNTSKXUFAGOH-UHFFFAOYSA-N 0 2 391.470 3.806 50 0 GHAALN COc1ccc(NS(=O)(=O)c2ccc(-c3cc(C)[nH]n3)s2)cc1Cl ZINC000009686563 204320900 /nfs/dbraw/zinc/32/09/00/204320900.db2.gz PDVDKNGTVMJZNX-UHFFFAOYSA-N 0 2 383.882 3.909 50 0 GHAALN CCOc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1cccc2ccccc21 ZINC000011615699 204348048 /nfs/dbraw/zinc/34/80/48/204348048.db2.gz OZOSEBYEXBCMHN-UHFFFAOYSA-N 0 2 384.457 3.998 50 0 GHAALN O=C(c1ccc(NS(=O)(=O)c2cccc(Cl)c2F)cc1)N1CCCC1 ZINC000055581188 205149153 /nfs/dbraw/zinc/14/91/53/205149153.db2.gz KMGJRUQILRTVMZ-UHFFFAOYSA-N 0 2 382.844 3.516 50 0 GHAALN Cc1cc(C(=O)N2CCC(C)CC2)ccc1NS(=O)(=O)c1cccs1 ZINC000055651298 205151164 /nfs/dbraw/zinc/15/11/64/205151164.db2.gz KFNGHMQEQOODCU-UHFFFAOYSA-N 0 2 378.519 3.729 50 0 GHAALN Cc1nc2sc(C(C)C)nn2c1S(=O)(=O)Nc1cccc(Cl)c1C ZINC000065183848 205215517 /nfs/dbraw/zinc/21/55/17/205215517.db2.gz HLYJPMURXKMNII-UHFFFAOYSA-N 0 2 384.914 3.985 50 0 GHAALN O=S(=O)(Nc1nnc(-c2ccc(F)cc2)o1)c1cccc(Cl)c1Cl ZINC000225694619 206067072 /nfs/dbraw/zinc/06/70/72/206067072.db2.gz JYZFJMJWFRWUGU-UHFFFAOYSA-N 0 2 388.207 3.983 50 0 GHAALN COc1cc(S(=O)(=O)Nc2ccnn2Cc2ccc(Cl)cc2)ccc1F ZINC000252553251 206144629 /nfs/dbraw/zinc/14/46/29/206144629.db2.gz VITCZNQOVMHSDP-UHFFFAOYSA-N 0 2 395.843 3.533 50 0 GHAALN CC(C)Oc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1 ZINC000009669217 221088281 /nfs/dbraw/zinc/08/82/81/221088281.db2.gz WBODNNKEFDGGHW-UHFFFAOYSA-N 0 2 396.472 3.762 50 0 GHAALN COc1ccc(Oc2ncccc2NS(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000001043424 570238017 /nfs/dbraw/zinc/23/80/17/570238017.db2.gz AXQYXLRZXSAVLE-UHFFFAOYSA-N 0 2 392.383 3.962 50 0 GHAALN COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1ccccc1Cl ZINC000002472498 570486524 /nfs/dbraw/zinc/48/65/24/570486524.db2.gz JCMVSVKBDLONRR-RHSMWYFYSA-N 0 2 379.865 3.716 50 0 GHAALN CC[C@H](C)NC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccccc1OC)c2=O ZINC000003043678 570531023 /nfs/dbraw/zinc/53/10/23/570531023.db2.gz NLNWFFBIDFUUHZ-ZDUSSCGKSA-N 0 2 397.500 3.644 50 0 GHAALN CCCC[N@H+](C)c1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)[O-])c1 ZINC000033007139 570619977 /nfs/dbraw/zinc/61/99/77/570619977.db2.gz CIEWTFBMZKBZJS-UHFFFAOYSA-N 0 2 380.441 3.561 50 0 GHAALN CCCC[N@@H+](C)c1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)[O-])c1 ZINC000033007139 570619979 /nfs/dbraw/zinc/61/99/79/570619979.db2.gz CIEWTFBMZKBZJS-UHFFFAOYSA-N 0 2 380.441 3.561 50 0 GHAALN C[C@@H]1CCc2c(sc3nc(=O)n4nc(COc5ccccc5F)[nH]c4c23)C1 ZINC000032682173 570737254 /nfs/dbraw/zinc/73/72/54/570737254.db2.gz KUMAVBBQPPNIBJ-SNVBAGLBSA-N 0 2 384.436 3.888 50 0 GHAALN COc1ccc(NC(=O)CCc2c(C)[nH]n(-c3nc(C)c(C)s3)c2=O)cc1 ZINC000101833301 570836709 /nfs/dbraw/zinc/83/67/09/570836709.db2.gz JJOUDJGNTTVIIB-UHFFFAOYSA-N 0 2 386.477 3.540 50 0 GHAALN O=S(=O)(Nc1ccc2nc(N3CCCC3)sc2c1)c1ccc(F)cc1F ZINC000012652111 570947395 /nfs/dbraw/zinc/94/73/95/570947395.db2.gz XGELNWIVSJSMCW-UHFFFAOYSA-N 0 2 395.456 3.976 50 0 GHAALN COc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc1O ZINC000253412960 855084981 /nfs/dbraw/zinc/08/49/81/855084981.db2.gz SPFDQFQFALIRCL-MRXNPFEDSA-N 0 2 390.391 3.778 50 0 biogenic GHAALN CCCNC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000013349333 859889511 /nfs/dbraw/zinc/88/95/11/859889511.db2.gz NEGWEODGKMFXEN-UHFFFAOYSA-N 0 2 390.490 3.629 50 0 GHAALN C[C@H]1Cc2cc(S(=O)(=O)Nc3nnc(-c4cccs4)o3)cc(Cl)c2O1 ZINC000193124119 904350578 /nfs/dbraw/zinc/35/05/78/904350578.db2.gz KITBPYKUONVNRL-QMMMGPOBSA-N 0 2 397.865 3.576 50 0 GHAALN O=C(NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)c1ccccc1 ZINC000004553598 204051675 /nfs/dbraw/zinc/05/16/75/204051675.db2.gz FTJZNJBHXMREHC-SFHVURJKSA-N 0 2 389.473 3.832 50 0 GHAALN CCC(N[C@@H](C)c1ccccc1)=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000005625207 204143417 /nfs/dbraw/zinc/14/34/17/204143417.db2.gz AGGJWYOSRMLWGO-BZSIDJSBSA-N 0 2 397.862 3.938 50 0 GHAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3cccc(F)c3)s2)on1 ZINC000009688802 204320458 /nfs/dbraw/zinc/32/04/58/204320458.db2.gz GVHALGPHHJYSGZ-UHFFFAOYSA-N 0 2 396.421 3.520 50 0 GHAALN CCn1nc(NS(=O)(=O)c2ccc(F)cc2)c2cc3cccc(C)c3nc21 ZINC000009088005 204298809 /nfs/dbraw/zinc/29/88/09/204298809.db2.gz VDNDXAMBUVVSHY-UHFFFAOYSA-N 0 2 384.436 3.853 50 0 GHAALN COC(=O)[C@@](NNc1ccccc1)(Nc1nc2ccccc2s1)C(F)(F)F ZINC000009111248 204300334 /nfs/dbraw/zinc/30/03/34/204300334.db2.gz CQEUJZLNGGERID-INIZCTEOSA-N 0 2 396.394 3.757 50 0 GHAALN O=S(=O)(Nc1cccc(OC[C@H]2CCCO2)c1)c1ccc(Cl)cc1F ZINC000044857817 205088188 /nfs/dbraw/zinc/08/81/88/205088188.db2.gz WRJIDTTXNMZWNH-OAHLLOKOSA-N 0 2 385.844 3.838 50 0 GHAALN CCc1ccccc1NS(=O)(=O)c1ccc(CC(=O)N2CCCCC2)s1 ZINC000064919707 205200275 /nfs/dbraw/zinc/20/02/75/205200275.db2.gz FUSDZTPAQNNTBC-UHFFFAOYSA-N 0 2 392.546 3.666 50 0 GHAALN COc1ccc(NS(=O)(=O)c2c(C(C)C)nc3sc(C)cn32)c(OC)c1 ZINC000065183489 205215904 /nfs/dbraw/zinc/21/59/04/205215904.db2.gz BTZONPHRFTZPKF-UHFFFAOYSA-N 0 2 395.506 3.646 50 0 GHAALN O=c1nc(CNc2cccc(-c3nnc4n3CCCCC4)c2)[nH]c2ccsc21 ZINC000012811797 570225761 /nfs/dbraw/zinc/22/57/61/570225761.db2.gz MDGLUGOBSOWNAM-UHFFFAOYSA-N 0 2 392.488 3.582 50 0 GHAALN O=C(NC(Nc1ccc(Cl)cn1)(C(F)(F)F)C(F)(F)F)c1cccnc1 ZINC000019944257 570233207 /nfs/dbraw/zinc/23/32/07/570233207.db2.gz CZCDTOIOTFNUGV-UHFFFAOYSA-N 0 2 398.694 3.793 50 0 GHAALN O=C(NC([N-]c1ccc(Cl)c[nH+]1)(C(F)(F)F)C(F)(F)F)c1cccnc1 ZINC000019944257 570233209 /nfs/dbraw/zinc/23/32/09/570233209.db2.gz CZCDTOIOTFNUGV-UHFFFAOYSA-N 0 2 398.694 3.793 50 0 GHAALN CCC(N[C@H](C)c1ccccc1)=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000020290824 570251675 /nfs/dbraw/zinc/25/16/75/570251675.db2.gz IPWWTMZCTITZLW-QFPXGYFVSA-N 0 2 377.444 3.593 50 0 GHAALN O=S(=O)(Nc1cccc(Br)c1)c1ccc(-c2cc[nH]n2)s1 ZINC000085664859 570251908 /nfs/dbraw/zinc/25/19/08/570251908.db2.gz LERCBUAMRSGURL-UHFFFAOYSA-N 0 2 384.280 3.702 50 0 GHAALN COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cccc(F)c1 ZINC000015864534 570280297 /nfs/dbraw/zinc/28/02/97/570280297.db2.gz BLWUMPPJVZTRKU-UHFFFAOYSA-N 0 2 383.397 3.767 50 0 GHAALN CC[C@H](C)Oc1ccc(-c2nnc(CCC(=O)NC3CCCCC3)c(=O)[nH]2)cc1 ZINC000034763569 570333082 /nfs/dbraw/zinc/33/30/82/570333082.db2.gz PVKCWUNWGUEWKN-HNNXBMFYSA-N 0 2 398.507 3.803 50 0 GHAALN CC[C@@H](C)Oc1cccc(-c2nnc(CCC(=O)NC3CCCCC3)c(=O)[nH]2)c1 ZINC000034764936 570333095 /nfs/dbraw/zinc/33/30/95/570333095.db2.gz PFAOPYMFLGWSLW-OAHLLOKOSA-N 0 2 398.507 3.803 50 0 GHAALN COc1ccc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc1 ZINC000023172615 570347708 /nfs/dbraw/zinc/34/77/08/570347708.db2.gz PMVNIXFMDFPZQK-UHFFFAOYSA-N 0 2 388.470 3.810 50 0 GHAALN O=c1nc(CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)[nH]c2ccsc21 ZINC000036385493 570657786 /nfs/dbraw/zinc/65/77/86/570657786.db2.gz XMPPHSMYQRQYRM-HNNXBMFYSA-N 0 2 383.473 3.895 50 0 GHAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3c(cc(C)cc3C)s2)cc1 ZINC000007055243 570774994 /nfs/dbraw/zinc/77/49/94/570774994.db2.gz MASDLQXTOOQLMP-UHFFFAOYSA-N 0 2 375.475 3.672 50 0 GHAALN CC[C@@H](C)NC(=O)CSc1nnc(-c2cc(Cl)sc2Cl)c(=O)[nH]1 ZINC000032778453 570811176 /nfs/dbraw/zinc/81/11/76/570811176.db2.gz CRTDASHQZLHLFF-ZCFIWIBFSA-N 0 2 393.321 3.619 50 0 GHAALN CCOc1ccccc1NC(=O)CCc1c(C)[nH]n(-c2nc(C)cs2)c1=O ZINC000101832795 570836820 /nfs/dbraw/zinc/83/68/20/570836820.db2.gz FZWGJEYZAYZQSK-UHFFFAOYSA-N 0 2 386.477 3.621 50 0 GHAALN O=S(=O)(Nc1ccccc1OC(F)F)c1ccccc1Br ZINC000007409142 570838431 /nfs/dbraw/zinc/83/84/31/570838431.db2.gz GRIDNXKBBVVAKE-UHFFFAOYSA-N 0 2 378.194 3.851 50 0 GHAALN O=C(C1=NN(c2ccc(F)cc2)CC1=O)N1CC[C@H](c2c(F)cccc2F)C1 ZINC000184021408 570840253 /nfs/dbraw/zinc/84/02/53/570840253.db2.gz UNKUEXCIGUTRBS-LBPRGKRZSA-N 0 2 387.361 3.625 50 0 GHAALN O=S(=O)(Nc1ccccc1OC1CCCC1)c1cnn(-c2ccccc2)c1 ZINC000084576690 571023609 /nfs/dbraw/zinc/02/36/09/571023609.db2.gz JBJKLWBBPCAODV-UHFFFAOYSA-N 0 2 383.473 3.995 50 0 GHAALN COc1ccc(Cc2nnc(Nc3cccc(Cl)c3Cl)[nH]c2=O)cc1 ZINC000002718702 861529654 /nfs/dbraw/zinc/52/96/54/861529654.db2.gz BSTYBEHVBLVMRR-UHFFFAOYSA-N 0 2 377.231 3.815 50 0 GHAALN C[C@@H]1Cc2cc(S(=O)(=O)Nc3nnc(-c4cccs4)o3)cc(Cl)c2O1 ZINC000193124105 904351373 /nfs/dbraw/zinc/35/13/73/904351373.db2.gz KITBPYKUONVNRL-MRVPVSSYSA-N 0 2 397.865 3.576 50 0 GHAALN O=C([O-])[C@H]1CS[C@H](c2ccc(OC(=O)c3cccc4ccccc43)cc2)[NH2+]1 ZINC000004556447 204053655 /nfs/dbraw/zinc/05/36/55/204053655.db2.gz KRLDULOSHQRRFI-RTBURBONSA-N 0 2 379.437 3.847 50 0 GHAALN O=S(=O)(Nc1ccn(Cc2ccccc2Cl)n1)c1ccc(F)c(F)c1 ZINC000006502394 204181008 /nfs/dbraw/zinc/18/10/08/204181008.db2.gz XSYLKUYOIPYIED-UHFFFAOYSA-N 0 2 383.807 3.664 50 0 GHAALN CCN(CC)c1ccc2cc(-c3c(O)[nH]c4ccccc4c3=O)c(=O)oc2c1 ZINC000008974083 204293601 /nfs/dbraw/zinc/29/36/01/204293601.db2.gz ZWYWAVSVXUITRO-UHFFFAOYSA-N 0 2 376.412 3.853 50 0 biogenic GHAALN CCN(CC)c1ccc2cc(-c3c(O)c4ccccc4[nH]c3=O)c(=O)oc2c1 ZINC000008974083 204293604 /nfs/dbraw/zinc/29/36/04/204293604.db2.gz ZWYWAVSVXUITRO-UHFFFAOYSA-N 0 2 376.412 3.853 50 0 biogenic GHAALN COc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1ccc2c(c1)CCC2 ZINC000036612337 205017753 /nfs/dbraw/zinc/01/77/53/205017753.db2.gz ZKMRWIFLXLNFGU-QUCCMNQESA-N 0 2 385.485 3.551 50 0 GHAALN COCCC1(C(=O)[O-])CCN(c2cc[nH+]c3c2cccc3C(F)(F)F)CC1 ZINC000071416326 205283550 /nfs/dbraw/zinc/28/35/50/205283550.db2.gz XHLRABBWRQRUIC-UHFFFAOYSA-N 0 2 382.382 3.961 50 0 GHAALN Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3C)[nH]c2=O)cc1 ZINC000032778607 206092397 /nfs/dbraw/zinc/09/23/97/206092397.db2.gz KDXXHSCBTAAWRI-UHFFFAOYSA-N 0 2 380.473 3.900 50 0 GHAALN Cc1ccc(C(O)=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1 ZINC000100293205 136189125 /nfs/dbraw/zinc/18/91/25/136189125.db2.gz OEYACIQZBHNITB-UHFFFAOYSA-N 0 2 398.418 3.994 50 0 GHAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCCC2)cc1 ZINC000000755508 525618216 /nfs/dbraw/zinc/61/82/16/525618216.db2.gz HQIPFKRGCWHMNR-UHFFFAOYSA-N 0 2 382.489 3.729 50 0 GHAALN CCOC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2 ZINC000001025136 570235501 /nfs/dbraw/zinc/23/55/01/570235501.db2.gz RMFPMCARNSZRLJ-UHFFFAOYSA-N 0 2 379.503 3.913 50 0 GHAALN Cc1cc(C)nc(Nc2nc(CC(=O)NCc3ccccc3Cl)cs2)n1 ZINC000049029467 570260375 /nfs/dbraw/zinc/26/03/75/570260375.db2.gz DDACKZRSJCKVCH-UHFFFAOYSA-N 0 2 387.896 3.806 50 0 GHAALN COc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OCc1ccc(Cl)cc1 ZINC000000807737 570349645 /nfs/dbraw/zinc/34/96/45/570349645.db2.gz GXEOVRJANCPJDZ-RHSMWYFYSA-N 0 2 379.865 3.716 50 0 GHAALN O=C(c1cccc(NS(=O)(=O)c2ccccc2F)c1)N1CCCCCC1 ZINC000002890868 570521243 /nfs/dbraw/zinc/52/12/43/570521243.db2.gz KKUPJWLOOQQZON-UHFFFAOYSA-N 0 2 376.453 3.643 50 0 GHAALN Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3)[nH]c2=O)cc1 ZINC000032778599 570811666 /nfs/dbraw/zinc/81/16/66/570811666.db2.gz LVCMDRAOUXJORN-UHFFFAOYSA-N 0 2 388.399 3.562 50 0 GHAALN CCN1C(=O)N[C@H](c2ccccc2)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F ZINC000012488340 570821843 /nfs/dbraw/zinc/82/18/43/570821843.db2.gz KSBQVNFVPBLTFR-CKEIUWERSA-N 0 2 398.406 3.584 50 0 GHAALN Cc1nn(-c2ccccc2)c2[nH]cc(C(=O)NCc3ccccc3Cl)c(=O)c12 ZINC000007424105 570841320 /nfs/dbraw/zinc/84/13/20/570841320.db2.gz ZEYGSUPLJSPHSI-UHFFFAOYSA-N 0 2 392.846 3.606 50 0 GHAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2 ZINC000012583186 570879454 /nfs/dbraw/zinc/87/94/54/570879454.db2.gz ZDQDUNOQMVKBSL-UHFFFAOYSA-N 0 2 385.466 3.907 50 0 GHAALN CCn1c(=O)c2ccc(C(=O)N[C@@H]3CCc4cc(Cl)ccc43)cc2[nH]c1=S ZINC000103469614 570885302 /nfs/dbraw/zinc/88/53/02/570885302.db2.gz TYTLWBVVYQIERK-MRXNPFEDSA-N 0 2 399.903 3.776 50 0 GHAALN Cc1nn(Cc2ccccc2)c(C)c1NS(=O)(=O)c1cc(F)ccc1F ZINC000014223475 570904032 /nfs/dbraw/zinc/90/40/32/570904032.db2.gz JNTAYPMOYNDQJM-UHFFFAOYSA-N 0 2 377.416 3.627 50 0 GHAALN Cc1nn(Cc2cccc(F)c2)c(C)c1NS(=O)(=O)c1cccc(F)c1 ZINC000096286875 860841888 /nfs/dbraw/zinc/84/18/88/860841888.db2.gz PCHQUCJDKLOLFN-UHFFFAOYSA-N 0 2 377.416 3.627 50 0 GHAALN C[C@@H](Oc1ccc(C[NH2+]Cc2nncn2C2CCCCC2)cc1Cl)C(=O)[O-] ZINC000952871693 904636151 /nfs/dbraw/zinc/63/61/51/904636151.db2.gz BGSQGEBSBYPRAA-CYBMUJFWSA-N 0 2 392.887 3.578 50 0 GHAALN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2OCC)cc1 ZINC000004809484 204076731 /nfs/dbraw/zinc/07/67/31/204076731.db2.gz NNXRIDDSNVZLQC-UHFFFAOYSA-N 0 2 383.853 3.716 50 0 GHAALN O=C(NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1)c1ccc(F)cc1 ZINC000004553730 204052202 /nfs/dbraw/zinc/05/22/02/204052202.db2.gz CPBRGGDNKPYOCY-HNNXBMFYSA-N 0 2 395.502 3.894 50 0 GHAALN COc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccccc2F)c1 ZINC000005199181 204117940 /nfs/dbraw/zinc/11/79/40/204117940.db2.gz OQMDPZDDZYLNLD-UHFFFAOYSA-N 0 2 389.386 3.595 50 0 GHAALN Cc1nn(-c2nc(C)cc(C)n2)c2ncc(C(=O)c3cc(Cl)ccc3O)cc12 ZINC000006934963 204225718 /nfs/dbraw/zinc/22/57/18/204225718.db2.gz QDWFJDFSJZTNBO-UHFFFAOYSA-N 0 2 393.834 3.726 50 0 GHAALN CCn1c(SCc2nc(=O)c3sccc3[nH]2)nnc1-c1cccs1 ZINC000008569529 204279752 /nfs/dbraw/zinc/27/97/52/204279752.db2.gz QPYMINLDHZYLKQ-UHFFFAOYSA-N 0 2 375.504 3.617 50 0 GHAALN CC(C)(C)c1nc(CS(=O)(=O)CC(=O)c2c[nH]c3ccccc23)cs1 ZINC000058439333 205176860 /nfs/dbraw/zinc/17/68/60/205176860.db2.gz QEZFOLXGYNCXQH-UHFFFAOYSA-N 0 2 376.503 3.720 50 0 GHAALN O=C([O-])C[C@@H]1COCC[N@@H+]1Cc1ccccc1OCc1c(F)cccc1Cl ZINC000072164122 205314919 /nfs/dbraw/zinc/31/49/19/205314919.db2.gz QDCOGOYAZCIXDJ-OAHLLOKOSA-N 0 2 393.842 3.734 50 0 GHAALN O=C([O-])C[C@@H]1COCC[N@H+]1Cc1ccccc1OCc1c(F)cccc1Cl ZINC000072164122 205314923 /nfs/dbraw/zinc/31/49/23/205314923.db2.gz QDCOGOYAZCIXDJ-OAHLLOKOSA-N 0 2 393.842 3.734 50 0 GHAALN Cc1cc(C(=O)[O-])ccc1S(=O)(=O)Nc1ccc(Oc2cc[nH+]cc2)cc1 ZINC000084101479 205392845 /nfs/dbraw/zinc/39/28/45/205392845.db2.gz VKQCDSPTDJNCKW-UHFFFAOYSA-N 0 2 384.413 3.681 50 0 GHAALN CCCN(Cc1nnc(-c2cccs2)o1)Cc1nc(=O)c2sccc2[nH]1 ZINC000025407005 205984291 /nfs/dbraw/zinc/98/42/91/205984291.db2.gz MUWQULXPJNPYJO-UHFFFAOYSA-N 0 2 387.490 3.508 50 0 GHAALN O=S(=O)(Nc1ccc2ncccc2c1)c1cccc(Br)c1F ZINC000225399854 206045045 /nfs/dbraw/zinc/04/50/45/206045045.db2.gz XVQRNTMZFOTYOY-UHFFFAOYSA-N 0 2 381.226 3.937 50 0 GHAALN Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)s2)cs1 ZINC000001034757 570236501 /nfs/dbraw/zinc/23/65/01/570236501.db2.gz DHFBYYWBYDZNFB-UHFFFAOYSA-N 0 2 394.499 3.752 50 0 GHAALN CCOc1ccc2nc(NC(=O)c3csc(Nc4ncccn4)n3)sc2c1 ZINC000049032205 570261471 /nfs/dbraw/zinc/26/14/71/570261471.db2.gz MRJSGQRPGLLCOF-UHFFFAOYSA-N 0 2 398.473 3.937 50 0 GHAALN O=C(Nc1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1)c1ccco1 ZINC000022411628 570316422 /nfs/dbraw/zinc/31/64/22/570316422.db2.gz XPTRLNQRZMGDMP-UHFFFAOYSA-N 0 2 378.356 3.611 50 0 GHAALN CCOc1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1 ZINC000012630664 570809493 /nfs/dbraw/zinc/80/94/93/570809493.db2.gz JOHDTDIQSYTNMQ-UHFFFAOYSA-N 0 2 392.221 3.927 50 0 GHAALN Cc1ccc(Cc2c(C)nc3[nH]c(CNc4ccc(C)cc4C)nn3c2=O)cc1 ZINC000101802970 570835329 /nfs/dbraw/zinc/83/53/29/570835329.db2.gz BKBWOBXHWQQLED-UHFFFAOYSA-N 0 2 387.487 3.854 50 0 GHAALN CCC(N[C@@H](C)c1ccccc1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000001275013 570952718 /nfs/dbraw/zinc/95/27/18/570952718.db2.gz ZNYAHOXTJFADKI-MJWGMMHASA-N 0 2 377.444 3.593 50 0 GHAALN O=C(C1CCC(Cn2c(=O)c3sccc3[nH]c2=S)CC1)N1CCCCC1 ZINC000002925586 861799605 /nfs/dbraw/zinc/79/96/05/861799605.db2.gz FXNMDXOBCKRPLS-UHFFFAOYSA-N 0 2 391.562 3.939 50 0 GHAALN CCOc1ccc(Cl)cc1C[NH2+]c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000004703562 204066717 /nfs/dbraw/zinc/06/67/17/204066717.db2.gz JZPRBCDCFYAWBZ-UHFFFAOYSA-N 0 2 390.867 3.886 50 0 GHAALN Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2cccs2)cc1 ZINC000004553384 204051698 /nfs/dbraw/zinc/05/16/98/204051698.db2.gz DTSOHKFCMOIVBE-UHFFFAOYSA-N 0 2 376.437 3.957 50 0 GHAALN O=c1c(Oc2ccc(I)cc2)coc2cc(O)ccc12 ZINC000005997058 204161180 /nfs/dbraw/zinc/16/11/80/204161180.db2.gz XXZKJJYWINSUMJ-UHFFFAOYSA-N 0 2 380.137 3.896 50 0 biogenic,in-vitro GHAALN O=C(Nc1nc2ccccc2[nH]1)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000006244631 204172126 /nfs/dbraw/zinc/17/21/26/204172126.db2.gz KIICAEPTDQXZHI-UHFFFAOYSA-N 0 2 398.469 3.678 50 0 GHAALN COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(F)cc1 ZINC000007615949 204243275 /nfs/dbraw/zinc/24/32/75/204243275.db2.gz VGJRZSZZHWBARB-UHFFFAOYSA-N 0 2 383.397 3.767 50 0 GHAALN Cc1ccc(C)c(NC(=O)Nc2ccc3nc(NS(C)(=O)=O)sc3c2)c1 ZINC000013348679 204487713 /nfs/dbraw/zinc/48/77/13/204487713.db2.gz HLHIRAOZAUIYNS-UHFFFAOYSA-N 0 2 390.490 3.929 50 0 GHAALN 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ZINC000253401968 206283245 /nfs/dbraw/zinc/28/32/45/206283245.db2.gz FYIIAOADVAZCFU-INIZCTEOSA-N 0 2 390.391 3.778 50 0 biogenic GHAALN COc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1ccccc1Cl ZINC000000718658 206319047 /nfs/dbraw/zinc/31/90/47/206319047.db2.gz NRKFZSMPWRLLHJ-YOEHRIQHSA-N 0 2 379.865 3.716 50 0 GHAALN Cc1cc(C)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000001055006 206347701 /nfs/dbraw/zinc/34/77/01/206347701.db2.gz IRGQXNRWQPJVEO-UHFFFAOYSA-N 0 2 387.486 3.813 50 0 GHAALN COc1ccc(Cl)cc1NC(=O)c1c(O)n2c3c(cccc3c1=O)CCC2 ZINC000001293499 206372018 /nfs/dbraw/zinc/37/20/18/206372018.db2.gz SFAVWSRLYWXUHX-UHFFFAOYSA-N 0 2 384.819 3.568 50 0 GHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)no1 ZINC000005091174 206590535 /nfs/dbraw/zinc/59/05/35/206590535.db2.gz RQZXRKDDMOWHSE-UHFFFAOYSA-N 0 2 388.474 3.593 50 0 GHAALN Cn1cc(C(=O)c2cc(Cl)ccc2O)cc1-c1nc2ccsc2c(=O)[nH]1 ZINC000014139663 207012186 /nfs/dbraw/zinc/01/21/86/207012186.db2.gz MYFUGLMFDRXFOW-UHFFFAOYSA-N 0 2 385.832 3.580 50 0 GHAALN Cc1noc(C)c1S(=O)(=O)Nc1cccc(OCc2ccc(F)cc2)c1 ZINC000026544210 207315664 /nfs/dbraw/zinc/31/56/64/207315664.db2.gz BCIUFWQMZAXFIT-UHFFFAOYSA-N 0 2 376.409 3.810 50 0 GHAALN CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)Nc1ccc(OC)cc1C ZINC000065184024 222106917 /nfs/dbraw/zinc/10/69/17/222106917.db2.gz WZLFVVLWEAPPJA-UHFFFAOYSA-N 0 2 394.522 3.594 50 0 GHAALN COc1ccc(Br)cc1S(=O)(=O)Nc1cnc2ccccc2c1 ZINC000045258031 570324098 /nfs/dbraw/zinc/32/40/98/570324098.db2.gz IHNOYALGNIQKKQ-UHFFFAOYSA-N 0 2 393.262 3.807 50 0 GHAALN COc1cccc(NS(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)c1 ZINC000035557090 570396011 /nfs/dbraw/zinc/39/60/11/570396011.db2.gz YEEHQIAFIMVLIV-UHFFFAOYSA-N 0 2 391.474 3.875 50 0 GHAALN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc(OC)c(C)c1)CCCC2 ZINC000006362195 570401382 /nfs/dbraw/zinc/40/13/82/570401382.db2.gz YQVHUGBLOOPOOW-UHFFFAOYSA-N 0 2 395.502 3.531 50 0 GHAALN O=S(=O)(Nc1ccccn1)c1ccc(Nc2ncnc3ccccc32)cc1 ZINC000011990858 570452376 /nfs/dbraw/zinc/45/23/76/570452376.db2.gz BOFXVZDMKZVDGA-UHFFFAOYSA-N 0 2 377.429 3.569 50 0 GHAALN COc1cccc(NS(=O)(=O)c2c(C)nn(-c3ccc(Cl)cc3)c2C)c1 ZINC000064472968 570467614 /nfs/dbraw/zinc/46/76/14/570467614.db2.gz OUYLDGPJIRUSQO-UHFFFAOYSA-N 0 2 391.880 3.952 50 0 GHAALN CCc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(OC)nn3)c2)s1 ZINC000005204199 570506100 /nfs/dbraw/zinc/50/61/00/570506100.db2.gz BILSEVNKXHOIMS-UHFFFAOYSA-N 0 2 375.475 3.577 50 0 GHAALN CN(Cc1ccccc1)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013677328 570772204 /nfs/dbraw/zinc/77/22/04/570772204.db2.gz LAVCNMCLMYEWTG-UHFFFAOYSA-N 0 2 386.498 3.821 50 0 GHAALN CCn1c(=O)c2ccc(C(=O)Nc3ccc4ccccc4n3)cc2[nH]c1=S ZINC000102404056 570848311 /nfs/dbraw/zinc/84/83/11/570848311.db2.gz AOOPRKROUKVKPD-UHFFFAOYSA-N 0 2 376.441 3.506 50 0 GHAALN O=S(=O)(Nc1nnc(C2(c3ccccc3)CC2)s1)c1ccc(F)c(F)c1 ZINC000252492395 570974939 /nfs/dbraw/zinc/97/49/39/570974939.db2.gz MKYPUQFUGLMLRT-UHFFFAOYSA-N 0 2 393.440 3.697 50 0 GHAALN CC(NCc1ccccc1Cl)=C1C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O ZINC000005800585 209125191 /nfs/dbraw/zinc/12/51/91/209125191.db2.gz SSUHQQYWHHEPRQ-NBVRZTHBSA-N 0 2 397.862 3.603 50 0 GHAALN COC(=O)c1scc(C)c1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000001047687 206290223 /nfs/dbraw/zinc/29/02/23/206290223.db2.gz AKFHGDOGALKWEA-UHFFFAOYSA-N 0 2 395.380 3.543 50 0 GHAALN COc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OCc1ccccc1Cl ZINC000000718656 206319253 /nfs/dbraw/zinc/31/92/53/206319253.db2.gz NRKFZSMPWRLLHJ-PBHICJAKSA-N 0 2 379.865 3.716 50 0 GHAALN Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)NCCc1ccccc1F ZINC000004742646 206551103 /nfs/dbraw/zinc/55/11/03/206551103.db2.gz DPVMGIUCLFJUSR-UHFFFAOYSA-N 0 2 389.810 3.501 50 0 GHAALN CS(=O)(=O)Nc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1 ZINC000015861941 207065145 /nfs/dbraw/zinc/06/51/45/207065145.db2.gz CFSZPRBBXMFTHI-UHFFFAOYSA-N 0 2 381.866 3.574 50 0 GHAALN O=C(NCC1CCCCC1)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000040143149 207349149 /nfs/dbraw/zinc/34/91/49/207349149.db2.gz FIWAVNRTVWQUKL-UHFFFAOYSA-N 0 2 378.519 3.859 50 0 GHAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3ccno3)sc2C)c1 ZINC000096323603 208306632 /nfs/dbraw/zinc/30/66/32/208306632.db2.gz ZIFBVHMIPOSWAG-UHFFFAOYSA-N 0 2 380.447 3.530 50 0 GHAALN O=C(C=Cc1ccco1)N(Cc1ccccc1)Cc1nc(=O)c2sccc2[nH]1 ZINC000096935814 208332426 /nfs/dbraw/zinc/33/24/26/208332426.db2.gz AXVIXGPPQUFGBA-HJWRWDBZSA-N 0 2 391.452 3.820 50 0 GHAALN O=S(=O)(Nc1ccccn1)c1cc(Cl)c(Cl)cc1Br ZINC000252490747 209033909 /nfs/dbraw/zinc/03/39/09/209033909.db2.gz LACJEEGZMZIIOJ-UHFFFAOYSA-N 0 2 382.066 3.952 50 0 GHAALN COc1ccc(CC(=O)Nc2ccc([N@@H+]3CCC[C@H](C)C3)cc2C(=O)[O-])cc1 ZINC000064589173 136157016 /nfs/dbraw/zinc/15/70/16/136157016.db2.gz SEIYSFURJJFULG-HNNXBMFYSA-N 0 2 382.460 3.811 50 0 biogenic GHAALN COc1ccc(CC(=O)Nc2ccc([N@H+]3CCC[C@H](C)C3)cc2C(=O)[O-])cc1 ZINC000064589173 136157017 /nfs/dbraw/zinc/15/70/17/136157017.db2.gz SEIYSFURJJFULG-HNNXBMFYSA-N 0 2 382.460 3.811 50 0 biogenic GHAALN COc1ccc(CC(=O)Nc2ccc([N@@H+]3CCC[C@@H](C)C3)cc2C(=O)[O-])cc1 ZINC000064589172 136157035 /nfs/dbraw/zinc/15/70/35/136157035.db2.gz SEIYSFURJJFULG-OAHLLOKOSA-N 0 2 382.460 3.811 50 0 biogenic GHAALN COc1ccc(CC(=O)Nc2ccc([N@H+]3CCC[C@@H](C)C3)cc2C(=O)[O-])cc1 ZINC000064589172 136157036 /nfs/dbraw/zinc/15/70/36/136157036.db2.gz SEIYSFURJJFULG-OAHLLOKOSA-N 0 2 382.460 3.811 50 0 biogenic GHAALN CCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc21 ZINC000008840567 136195671 /nfs/dbraw/zinc/19/56/71/136195671.db2.gz YUDFTTBPLBGDIE-UHFFFAOYSA-N 0 2 384.910 3.892 50 0 GHAALN O=C(Cc1csc(Nc2ncccn2)n1)Nc1cccc(C(F)(F)F)c1 ZINC000049029391 570260453 /nfs/dbraw/zinc/26/04/53/570260453.db2.gz CNPUGZVXAOLRKJ-UHFFFAOYSA-N 0 2 379.367 3.877 50 0 GHAALN O=S(=O)(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccc(F)cc1F ZINC000005084021 570413840 /nfs/dbraw/zinc/41/38/40/570413840.db2.gz NNBHUZNOGJQBCQ-UHFFFAOYSA-N 0 2 393.440 3.735 50 0 GHAALN CC(=O)c1cccc(NS(=O)(=O)c2c(C)nn(-c3ccc(C)cc3)c2C)c1 ZINC000064947029 570603849 /nfs/dbraw/zinc/60/38/49/570603849.db2.gz AZSQHKFMWQDKRK-UHFFFAOYSA-N 0 2 383.473 3.801 50 0 GHAALN C[C@H]1C[C@H](C)CN(C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C1 ZINC000004597160 570629106 /nfs/dbraw/zinc/62/91/06/570629106.db2.gz OJNZAMGGMHYSDH-KBPBESRZSA-N 0 2 378.519 3.667 50 0 GHAALN CC(C)CCc1ccc(S(=O)(=O)Nc2ccn(Cc3ccncc3)n2)cc1 ZINC000058203009 570719576 /nfs/dbraw/zinc/71/95/76/570719576.db2.gz LCMPZQPUOVGYLB-UHFFFAOYSA-N 0 2 384.505 3.716 50 0 GHAALN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1cccc(Cl)c1 ZINC000036624021 570767257 /nfs/dbraw/zinc/76/72/57/570767257.db2.gz AURFSVHFWJKDET-DOTOQJQBSA-N 0 2 379.865 3.716 50 0 GHAALN Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc2[nH]c(-c3ccc(F)cc3)nc2c1 ZINC000032932354 570945007 /nfs/dbraw/zinc/94/50/07/570945007.db2.gz PEEJYJXPNAYANH-UHFFFAOYSA-N 0 2 385.424 3.510 50 0 GHAALN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1cccc(Br)c1 ZINC000001059634 570953199 /nfs/dbraw/zinc/95/31/99/570953199.db2.gz OIMYEUGBINLUFN-NTEUORMPSA-N 0 2 377.625 3.564 50 0 GHAALN COc1ccccc1CC1CCN(C(=O)C2=NN(c3ccccc3)CC2=O)CC1 ZINC000175907642 839008864 /nfs/dbraw/zinc/00/88/64/839008864.db2.gz HQKVOBBDEPYIBQ-UHFFFAOYSA-N 0 2 391.471 3.681 50 0 GHAALN O=C(CSc1nnc(Cc2ccccc2)c(=O)[nH]1)Nc1cccc(Cl)c1 ZINC000004317293 206514484 /nfs/dbraw/zinc/51/44/84/206514484.db2.gz MEOQTWXJIDSOJQ-UHFFFAOYSA-N 0 2 386.864 3.552 50 0 GHAALN CS(=O)(=O)Nc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1 ZINC000015861988 207065430 /nfs/dbraw/zinc/06/54/30/207065430.db2.gz PLZMAJFTGWCAJV-UHFFFAOYSA-N 0 2 381.866 3.574 50 0 GHAALN CCC(N[C@@H](C)c1ccccc1)=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000020290821 207185815 /nfs/dbraw/zinc/18/58/15/207185815.db2.gz IPWWTMZCTITZLW-UHHPSXQGSA-N 0 2 377.444 3.593 50 0 GHAALN CCc1cccc(NC(=O)CSc2[nH]c3ccccc3c(=O)c2C(=O)OC)c1 ZINC000020981941 207220778 /nfs/dbraw/zinc/22/07/78/207220778.db2.gz XYBYDATVCFKXRA-UHFFFAOYSA-N 0 2 396.468 3.608 50 0 GHAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3cccc(Cl)c3)nn1C)C2 ZINC000032094236 207390216 /nfs/dbraw/zinc/39/02/16/207390216.db2.gz XNAGFFCKXPJCGY-UHFFFAOYSA-N 0 2 383.835 3.914 50 0 GHAALN O=C(CSCc1ccc(Cl)cc1)Nc1cccc(-c2nc(=O)o[nH]2)c1 ZINC000057753703 207757071 /nfs/dbraw/zinc/75/70/71/207757071.db2.gz WAHCNJLQSSALHY-UHFFFAOYSA-N 0 2 375.837 3.968 50 0 GHAALN COC(=O)c1c(C)c(C)sc1NS(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000095447970 208184343 /nfs/dbraw/zinc/18/43/43/208184343.db2.gz BXLLQEFRXKVACM-UHFFFAOYSA-N 0 2 389.882 3.614 50 0 GHAALN Cc1nc2[nH]c(CNc3ccc(Cl)cc3)nn2c(=O)c1Cc1ccccc1 ZINC000101802796 208399263 /nfs/dbraw/zinc/39/92/63/208399263.db2.gz GCWUSGMPESLUDR-UHFFFAOYSA-N 0 2 379.851 3.582 50 0 GHAALN COc1cc(S(=O)(=O)Nc2cccc3cccnc32)c(OC)cc1Cl ZINC000214077366 570279688 /nfs/dbraw/zinc/27/96/88/570279688.db2.gz NVULRNVWWFMWPE-UHFFFAOYSA-N 0 2 378.837 3.706 50 0 GHAALN COc1ccc(C)cc1NS(=O)(=O)c1c(F)cc(F)cc1Br ZINC000006317024 570377195 /nfs/dbraw/zinc/37/71/95/570377195.db2.gz WMDYRVMZGFGISL-UHFFFAOYSA-N 0 2 392.221 3.845 50 0 GHAALN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc(SC)cc1)CCCC2 ZINC000006578897 570483889 /nfs/dbraw/zinc/48/38/89/570483889.db2.gz RGJWSGUJZKUNAP-UHFFFAOYSA-N 0 2 397.543 3.936 50 0 GHAALN CCCC[N@H+](C)c1ccc(NS(=O)(=O)c2ccc(CC)cc2)c(C(=O)[O-])c1 ZINC000033007342 570619796 /nfs/dbraw/zinc/61/97/96/570619796.db2.gz UGSFBCYBMDFTGR-UHFFFAOYSA-N 0 2 390.505 3.984 50 0 GHAALN CCCC[N@@H+](C)c1ccc(NS(=O)(=O)c2ccc(CC)cc2)c(C(=O)[O-])c1 ZINC000033007342 570619800 /nfs/dbraw/zinc/61/98/00/570619800.db2.gz UGSFBCYBMDFTGR-UHFFFAOYSA-N 0 2 390.505 3.984 50 0 GHAALN CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3cc(C)no3)s2)cc1 ZINC000006887780 570682853 /nfs/dbraw/zinc/68/28/53/570682853.db2.gz YCNCCQBLNMQFBG-UHFFFAOYSA-N 0 2 392.458 3.689 50 0 GHAALN Cc1ccc(-c2cc(O)c3c(c2)CN(c2[nH+]cccc2C(=O)[O-])CCO3)s1 ZINC000067754388 570789650 /nfs/dbraw/zinc/78/96/50/570789650.db2.gz YEMWCFXAFJUPFI-UHFFFAOYSA-N 0 2 382.441 3.921 50 0 GHAALN O=S(=O)(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccccc1F ZINC000003581632 570876726 /nfs/dbraw/zinc/87/67/26/570876726.db2.gz YAODSCSYWRMKEK-UHFFFAOYSA-N 0 2 386.452 3.611 50 0 GHAALN CCCc1nc2[nH]c(C)nn2c(=O)c1NC(=O)Nc1ccc(F)c(Cl)c1 ZINC000033266200 570884208 /nfs/dbraw/zinc/88/42/08/570884208.db2.gz ZWPDRZJABCYPBZ-UHFFFAOYSA-N 0 2 378.795 3.527 50 0 GHAALN O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccc(Cl)cn2)cs1 ZINC000006678681 570938092 /nfs/dbraw/zinc/93/80/92/570938092.db2.gz KYVHNHOFZOYTMW-UHFFFAOYSA-N 0 2 393.877 3.850 50 0 GHAALN O=S(=O)(Nc1nnc(C2(c3ccccc3)CC2)s1)c1ccc(F)cc1 ZINC000252497271 570975721 /nfs/dbraw/zinc/97/57/21/570975721.db2.gz QCTVGUGAJFLOPV-UHFFFAOYSA-N 0 2 375.450 3.558 50 0 GHAALN CC1CCC2(CC1)NC(=O)N(NC(=O)c1sc3ccccc3c1Cl)C2=O ZINC000008192347 856056042 /nfs/dbraw/zinc/05/60/42/856056042.db2.gz CRTZWCASLSLKSK-UHFFFAOYSA-N 0 2 391.880 3.700 50 0 GHAALN CSc1cccc(NC(=O)c2ccc3nc(NS(C)(=O)=O)sc3c2)c1 ZINC000032100808 207393477 /nfs/dbraw/zinc/39/34/77/207393477.db2.gz FDHQCZNNBZGGAU-UHFFFAOYSA-N 0 2 393.515 3.642 50 0 GHAALN O=C([O-])[C@@H](c1ccc(C2CCCC2)cc1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000095372288 208165995 /nfs/dbraw/zinc/16/59/95/208165995.db2.gz VPSOWSAOVQGIQH-JOCHJYFZSA-N 0 2 379.504 3.683 50 0 GHAALN O=C([O-])[C@@H](c1ccc(C2CCCC2)cc1)[NH+]1CCN(Cc2cccnc2)CC1 ZINC000095372288 208166001 /nfs/dbraw/zinc/16/60/01/208166001.db2.gz VPSOWSAOVQGIQH-JOCHJYFZSA-N 0 2 379.504 3.683 50 0 GHAALN CSc1ccccc1NS(=O)(=O)c1c(C)[nH]c(C)c1-c1nnc(C)o1 ZINC000096379604 208311968 /nfs/dbraw/zinc/31/19/68/208311968.db2.gz GEDKRMVZSJOCAX-UHFFFAOYSA-N 0 2 378.479 3.513 50 0 GHAALN Cc1nc2[nH]c(CNc3ccc(F)cc3)nn2c(=O)c1Cc1ccc(Cl)cc1 ZINC000101803087 208398395 /nfs/dbraw/zinc/39/83/95/208398395.db2.gz VMFWZNZOEWIKGG-UHFFFAOYSA-N 0 2 397.841 3.721 50 0 GHAALN COc1ccc(C(F)(F)F)cc1NS(=O)(=O)Cc1noc2ccccc12 ZINC000096124221 209011525 /nfs/dbraw/zinc/01/15/25/209011525.db2.gz PQMXDQZUQOYKTE-UHFFFAOYSA-N 0 2 386.351 3.797 50 0 GHAALN O=S(=O)(Nc1cc(Cc2ccccc2)ccc1O)c1c[nH]c2ncccc12 ZINC000072312880 222224417 /nfs/dbraw/zinc/22/44/17/222224417.db2.gz UGOSECDSLZVFFB-UHFFFAOYSA-N 0 2 379.441 3.660 50 0 GHAALN O=S(=O)(Nc1cc(OCc2ccccc2)ncn1)c1ccccc1Cl ZINC000090593550 570381643 /nfs/dbraw/zinc/38/16/43/570381643.db2.gz JZWMNVKWYMRDGA-UHFFFAOYSA-N 0 2 375.837 3.510 50 0 GHAALN CC(Nc1cccc(C(F)(F)F)c1)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000005025474 570399270 /nfs/dbraw/zinc/39/92/70/570399270.db2.gz QFCCYFVXAJPPCU-PTNGSMBKSA-N 0 2 389.333 3.674 50 0 GHAALN CCOC(=O)c1oc2cc(O)c(CC)cc2c(=O)c1-c1ccc2c(c1)OCCO2 ZINC000005575995 570447233 /nfs/dbraw/zinc/44/72/33/570447233.db2.gz OXFXKTGLNKCECN-UHFFFAOYSA-N 0 2 396.395 3.676 50 0 biogenic GHAALN O=C([O-])[C@@H](CC(=O)Nc1ccc(Nc2ccccc2)cc1)[NH2+]Cc1ccco1 ZINC000005257994 570527814 /nfs/dbraw/zinc/52/78/14/570527814.db2.gz JUFREVLYXHOVNK-LJQANCHMSA-N 0 2 379.416 3.595 50 0 GHAALN Cc1cc(C)cc(NS(=O)(=O)c2ccc(CC(=O)N3CCCCC3)s2)c1 ZINC000064919785 570591038 /nfs/dbraw/zinc/59/10/38/570591038.db2.gz RUPVLVFVUANMJX-UHFFFAOYSA-N 0 2 392.546 3.721 50 0 GHAALN CC1(C)CC(=O)C(=C([O-])C[NH+](Cc2ccccc2)Cc2ccccc2)C(=O)C1 ZINC000136527022 570612326 /nfs/dbraw/zinc/61/23/26/570612326.db2.gz DAVZYWKMZMGVQR-UHFFFAOYSA-N 0 2 377.484 3.832 50 0 GHAALN CC(C)c1ccc(S(=O)(=O)Nc2ccc([NH+]3CCCC3)cc2C(=O)[O-])cc1 ZINC000033007298 570620045 /nfs/dbraw/zinc/62/00/45/570620045.db2.gz XQVLRBJXDGCPLP-UHFFFAOYSA-N 0 2 388.489 3.909 50 0 GHAALN CCCn1ncc(C(=O)Nc2ccccc2-c2nnc(SCC)[nH]c2=O)c1C ZINC000055245169 570688911 /nfs/dbraw/zinc/68/89/11/570688911.db2.gz XJZKQFLTCFSCAD-UHFFFAOYSA-N 0 2 398.492 3.523 50 0 GHAALN O=S(=O)(Nc1ccccc1OCc1cscn1)c1ccc(F)cc1F ZINC000058202325 570719400 /nfs/dbraw/zinc/71/94/00/570719400.db2.gz SZAVKBQPAMABPP-UHFFFAOYSA-N 0 2 382.413 3.801 50 0 GHAALN CCn1c(=O)c2ccc(C(=O)N[C@H](c3ccccc3)C3CC3)cc2[nH]c1=S ZINC000102602514 570853571 /nfs/dbraw/zinc/85/35/71/570853571.db2.gz XQUFHLWSNMKOCF-GOSISDBHSA-N 0 2 379.485 3.586 50 0 GHAALN CCn1c(=O)c2ccc(C(=O)N[C@H]3CCCC[C@@H]3C(F)(F)F)cc2[nH]c1=S ZINC000102832515 570866359 /nfs/dbraw/zinc/86/63/59/570866359.db2.gz DYQLTDZMIDBUKP-STQMWFEESA-N 0 2 399.438 3.556 50 0 GHAALN CC(C(=O)Nc1cccc(-c2nc(=O)o[nH]2)c1)(c1ccccc1)c1ccccc1 ZINC000104390579 570899667 /nfs/dbraw/zinc/89/96/67/570899667.db2.gz CASURLQVGWVFHY-UHFFFAOYSA-N 0 2 385.423 3.975 50 0 GHAALN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)(C)C)CC3)s1 ZINC000013696513 570900535 /nfs/dbraw/zinc/90/05/35/570900535.db2.gz JIXKONVMGDAORY-UHFFFAOYSA-N 0 2 378.519 3.793 50 0 GHAALN Cc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000004732581 570947333 /nfs/dbraw/zinc/94/73/33/570947333.db2.gz VXBPBIRTQBAILR-UHFFFAOYSA-N 0 2 386.498 3.787 50 0 GHAALN O=S(=O)(Nc1ccc(Br)cc1)c1cc(-c2ccno2)cs1 ZINC000044903646 570982131 /nfs/dbraw/zinc/98/21/31/570982131.db2.gz KDCPPQCIKYHCNJ-UHFFFAOYSA-N 0 2 385.264 3.966 50 0 GHAALN Cc1noc(-c2csc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)c2)c1C ZINC000044889798 570982304 /nfs/dbraw/zinc/98/23/04/570982304.db2.gz CKNATGJLFJXWDZ-UHFFFAOYSA-N 0 2 392.458 3.592 50 0 GHAALN O=C(CCCn1c(=O)c2sccc2[nH]c1=S)NCCC1=CCCCC1 ZINC000002925442 861800002 /nfs/dbraw/zinc/80/00/02/861800002.db2.gz NGSYLMCVTYHJJT-UHFFFAOYSA-N 0 2 377.535 3.907 50 0 GHAALN O=C(CCn1c(=O)c2sccc2[nH]c1=S)NCCc1ccc(Cl)cc1 ZINC000002932404 861808426 /nfs/dbraw/zinc/80/84/26/861808426.db2.gz MGCXYASQQDOKCY-UHFFFAOYSA-N 0 2 393.921 3.523 50 0 GHAALN O=c1nc(CSc2nnc(C3CC3)n2Cc2ccccc2)[nH]c2ccsc21 ZINC000009376890 857170309 /nfs/dbraw/zinc/17/03/09/857170309.db2.gz OMDZWWFRIJDTCS-UHFFFAOYSA-N 0 2 395.513 3.794 50 0 GHAALN CCC(NCCC1=CCCCC1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000101067787 535226172 /nfs/dbraw/zinc/22/61/72/535226172.db2.gz CMCDYYVOGNWOBG-VHEBQXMUSA-N 0 2 381.476 3.722 50 0 GHAALN COc1cc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)ccc1O ZINC000253402018 206282916 /nfs/dbraw/zinc/28/29/16/206282916.db2.gz FYIIAOADVAZCFU-MRXNPFEDSA-N 0 2 390.391 3.778 50 0 biogenic GHAALN CCOC(=O)c1c(C)n(C)c2ccc(OC(=O)NC(=O)c3ccccc3)cc21 ZINC000001470963 206383262 /nfs/dbraw/zinc/38/32/62/206383262.db2.gz KPIOIUZEASNNFI-UHFFFAOYSA-N 0 2 380.400 3.592 50 0 GHAALN O=C(COc1ccccc1)Nc1ccccc1NS(=O)(=O)c1cccs1 ZINC000006147215 206642764 /nfs/dbraw/zinc/64/27/64/206642764.db2.gz GNYWLYBHAFUJNX-UHFFFAOYSA-N 0 2 388.470 3.566 50 0 GHAALN O=C([O-])c1ccccc1-c1[nH+]ccn1Cc1ccc(C(=O)N2CCCCC2)cc1 ZINC000082093323 208076692 /nfs/dbraw/zinc/07/66/92/208076692.db2.gz ZDVUVUQHEIUVLE-UHFFFAOYSA-N 0 2 389.455 3.923 50 0 GHAALN O=C(Nc1cc(Cl)ccn1)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000095959630 208243408 /nfs/dbraw/zinc/24/34/08/208243408.db2.gz ODYQSQSQJMPBLP-UHFFFAOYSA-N 0 2 393.877 3.850 50 0 GHAALN Cc1[nH]nc(C(F)F)c1NS(=O)(=O)c1ccc(C)cc1Br ZINC000095983203 208248713 /nfs/dbraw/zinc/24/87/13/208248713.db2.gz ILUWNFDDZNWJEC-UHFFFAOYSA-N 0 2 380.214 3.527 50 0 GHAALN Cc1ccc(Cc2c(C)nc3[nH]c(CNc4cccc(C)c4C)nn3c2=O)cc1 ZINC000101803007 208398768 /nfs/dbraw/zinc/39/87/68/208398768.db2.gz CYWWVYUVPPWXIG-UHFFFAOYSA-N 0 2 387.487 3.854 50 0 GHAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CC(=O)N1CCCCC1 ZINC000101831222 208399252 /nfs/dbraw/zinc/39/92/52/208399252.db2.gz DLAJSZWIPWIUBO-UHFFFAOYSA-N 0 2 396.516 3.873 50 0 GHAALN CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)Nc1ccc(F)c(C)c1 ZINC000065184012 222107801 /nfs/dbraw/zinc/10/78/01/222107801.db2.gz HVNSBFGSAHOBQO-UHFFFAOYSA-N 0 2 382.486 3.725 50 0 GHAALN CC(C)CCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccccc1)c2=O ZINC000006653406 570520719 /nfs/dbraw/zinc/52/07/19/570520719.db2.gz ZMBYWLODGHKMDT-UHFFFAOYSA-N 0 2 381.501 3.883 50 0 GHAALN CCC(=O)NS(=O)(=O)c1cnccc1Sc1c(Cl)cccc1Cl ZINC000005393142 570584302 /nfs/dbraw/zinc/58/43/02/570584302.db2.gz QZADQNLMXCHFDK-UHFFFAOYSA-N 0 2 391.301 3.755 50 0 GHAALN Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1 ZINC000005625884 570672248 /nfs/dbraw/zinc/67/22/48/570672248.db2.gz JJPKWCKBFYSBOD-UHFFFAOYSA-N 0 2 386.864 3.525 50 0 GHAALN CCNc1c2ccccc2oc(=O)c1NC(=O)Nc1cc(OC)ccc1OC ZINC000101094237 570810842 /nfs/dbraw/zinc/81/08/42/570810842.db2.gz GLTIGZHNTZPOPG-UHFFFAOYSA-N 0 2 383.404 3.886 50 0 GHAALN O=S(=O)(Nc1nnc(-c2ccncc2)o1)c1ccc2c(c1)Cc1ccccc1-2 ZINC000170617422 570876515 /nfs/dbraw/zinc/87/65/15/570876515.db2.gz PMXBTVUIOUQLGG-UHFFFAOYSA-N 0 2 390.424 3.504 50 0 GHAALN Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)sc1C ZINC000002730594 861553401 /nfs/dbraw/zinc/55/34/01/861553401.db2.gz DMYZIUMZYPKLHH-UHFFFAOYSA-N 0 2 393.515 3.875 50 0 GHAALN Cc1oc(-c2ccccc2)nc1C(=O)NN1C(=O)c2cccc3cccc(c32)C1=O ZINC000003353891 862361082 /nfs/dbraw/zinc/36/10/82/862361082.db2.gz LJBZNHGITZULPI-UHFFFAOYSA-N 0 2 397.390 3.744 50 0 GHAALN CCOc1ccc(NS(=O)(=O)c2c3ccccc3sc2C(=O)OC)cc1 ZINC000009646341 857274785 /nfs/dbraw/zinc/27/47/85/857274785.db2.gz JHLFHLPSQYWNMY-UHFFFAOYSA-N 0 2 391.470 3.887 50 0 GHAALN Cc1cc(C[NH+]2CC(O)C2)ccc1OC1(C(=O)[O-])CC(C)(C)CC(C)(C)C1 ZINC000200593395 876935016 /nfs/dbraw/zinc/93/50/16/876935016.db2.gz WUXGNLOMZZSHDH-UHFFFAOYSA-N 0 2 375.509 3.610 50 0 GHAALN Cc1cc(O)c2c3c1c(O)cc1c3-c3c(c(O)cc(O)c3C(=O)C1(C)C)C2=O ZINC000100150837 206261500 /nfs/dbraw/zinc/26/15/00/206261500.db2.gz ABLACSIRCKEUOB-UHFFFAOYSA-N 0 2 376.364 3.656 50 0 biogenic,in-man GHAALN COc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc1O ZINC000253412959 206283053 /nfs/dbraw/zinc/28/30/53/206283053.db2.gz SPFDQFQFALIRCL-INIZCTEOSA-N 0 2 390.391 3.778 50 0 biogenic GHAALN COc1ccc2c(c1)Cc1sc(NC(=O)c3ccc(OC)c(OC)c3)nc1-2 ZINC000000792516 206321601 /nfs/dbraw/zinc/32/16/01/206321601.db2.gz PRAMYZNYDIVHFR-UHFFFAOYSA-N 0 2 382.441 3.992 50 0 GHAALN O=C(Nc1ccccc1C(F)(F)F)c1c(O)n2c3c(cccc3c1=O)CCC2 ZINC000001294362 206372338 /nfs/dbraw/zinc/37/23/38/206372338.db2.gz BYHLZJPHJBSNRQ-UHFFFAOYSA-N 0 2 388.345 3.924 50 0 GHAALN CN1c2ccccc2Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O ZINC000009827877 206377028 /nfs/dbraw/zinc/37/70/28/206377028.db2.gz HDEKWGOLURLWCW-UHFFFAOYSA-N 0 2 386.454 3.931 50 0 GHAALN Cc1ccccc1OCC(=O)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000001139698 206358724 /nfs/dbraw/zinc/35/87/24/206358724.db2.gz YSXDWVHZQPZUQG-UHFFFAOYSA-N 0 2 385.272 3.899 50 0 GHAALN COc1ccc(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)c(OC)c1 ZINC000001146285 206360044 /nfs/dbraw/zinc/36/00/44/206360044.db2.gz FMAZXEKVXBVQMS-UHFFFAOYSA-N 0 2 392.260 3.820 50 0 GHAALN Cc1nn(Cc2ccc(F)cc2)c(C)c1NS(=O)(=O)c1cc(F)ccc1F ZINC000014222694 207016609 /nfs/dbraw/zinc/01/66/09/207016609.db2.gz HTZFXYCCGXHAMH-UHFFFAOYSA-N 0 2 395.406 3.766 50 0 GHAALN Cc1cnc2c(cccc2S(=O)(=O)Nc2cnc3c(cnn3C(C)C)c2)c1 ZINC000032097924 207392138 /nfs/dbraw/zinc/39/21/38/207392138.db2.gz BISKLEJKMGMRPB-UHFFFAOYSA-N 0 2 381.461 3.670 50 0 GHAALN CC(=O)N1CCc2ccccc2[C@@H]1c1c(=O)[nH]c(=S)n(C2CCCCC2)c1O ZINC000101011196 208386042 /nfs/dbraw/zinc/38/60/42/208386042.db2.gz WVFZBINHBHCSMF-GOSISDBHSA-N 0 2 399.516 3.611 50 0 GHAALN Cc1csc(-n2[nH]c(C)c(CCC(=O)Nc3cccc(Cl)c3)c2=O)n1 ZINC000101832690 208398913 /nfs/dbraw/zinc/39/89/13/208398913.db2.gz AIQBEOQPJFKFCW-UHFFFAOYSA-N 0 2 376.869 3.876 50 0 GHAALN COCC[C@]1(C(=O)[O-])CCCN(c2cc[nH+]c3c2cccc3C(F)(F)F)C1 ZINC000071714961 136165829 /nfs/dbraw/zinc/16/58/29/136165829.db2.gz JNSKDNRDMZDVAG-GOSISDBHSA-N 0 2 382.382 3.961 50 0 GHAALN COc1ccc(/C(=C/C(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC ZINC000002382938 560186857 /nfs/dbraw/zinc/18/68/57/560186857.db2.gz QNBTYORWCCMPQP-NBVRZTHBSA-N 0 2 387.863 3.648 50 0 in-vitro GHAALN COc1ccc(Nc2[nH]n3c(nc(C)cc3=O)c2NC(=O)c2ccccc2)cc1 ZINC000112579847 570254118 /nfs/dbraw/zinc/25/41/18/570254118.db2.gz KJTDKXABKWRZIL-UHFFFAOYSA-N 0 2 389.415 3.748 50 0 GHAALN CC1CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)CC1 ZINC000119827222 570310647 /nfs/dbraw/zinc/31/06/47/570310647.db2.gz PVEZQYYJALCVAP-UHFFFAOYSA-N 0 2 394.443 3.638 50 0 GHAALN Cc1ccc(-c2nnc(CCC(=O)N(C)Cc3ccccc3)c(=O)[nH]2)cc1Cl ZINC000034767830 570333571 /nfs/dbraw/zinc/33/35/71/570333571.db2.gz GJMLQYKVCQQMNH-UHFFFAOYSA-N 0 2 396.878 3.797 50 0 GHAALN CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCCC3)cs2)cc1 ZINC000035405172 570351739 /nfs/dbraw/zinc/35/17/39/570351739.db2.gz PEINUYKOPWAMLY-UHFFFAOYSA-N 0 2 394.518 3.574 50 0 GHAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)s1 ZINC000001772137 570422847 /nfs/dbraw/zinc/42/28/47/570422847.db2.gz XYZDCNNTEYNHQM-UHFFFAOYSA-N 0 2 399.906 3.911 50 0 GHAALN C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2sc3ccccc3c2Cl)C1=O ZINC000013100248 570454131 /nfs/dbraw/zinc/45/41/31/570454131.db2.gz NYNUNUMBWSZEIB-LJQANCHMSA-N 0 2 399.859 3.667 50 0 GHAALN CCCn1nccc1-c1csc(S(=O)(=O)Nc2ccc(OC)c(F)c2)c1 ZINC000065112608 570702202 /nfs/dbraw/zinc/70/22/02/570702202.db2.gz JFWDLTGMIPPDCQ-UHFFFAOYSA-N 0 2 395.481 3.970 50 0 GHAALN COCCn1ccc2cc(NS(=O)(=O)c3ccc(Cl)cc3F)ccc21 ZINC000058441006 570733983 /nfs/dbraw/zinc/73/39/83/570733983.db2.gz QQVIJTCOTDBCSK-UHFFFAOYSA-N 0 2 382.844 3.881 50 0 GHAALN Cc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)[nH]c2=O)cc1 ZINC000032778596 570811223 /nfs/dbraw/zinc/81/12/23/570811223.db2.gz NGZVZBATOGJRFG-UHFFFAOYSA-N 0 2 380.473 3.900 50 0 GHAALN C[C@@H]1C[C@@H]1C(=O)Nc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1F ZINC000042046475 570833610 /nfs/dbraw/zinc/83/36/10/570833610.db2.gz TZIUUUKQLBUQNI-PWSUYJOCSA-N 0 2 382.844 3.874 50 0 GHAALN O=S(=O)(Nc1cnc(-c2ccccc2)nc1)c1cccc(Br)c1 ZINC000012548557 570850693 /nfs/dbraw/zinc/85/06/93/570850693.db2.gz SCUCRESFBPCXTO-UHFFFAOYSA-N 0 2 390.262 3.707 50 0 GHAALN C[C@@H]1C[C@H]1C(=O)Nc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1F ZINC000042046480 570885411 /nfs/dbraw/zinc/88/54/11/570885411.db2.gz TZIUUUKQLBUQNI-ZYHUDNBSSA-N 0 2 382.844 3.874 50 0 GHAALN COc1cc(NS(=O)(=O)c2cc(-c3cc(C)no3)cs2)cc(OC)c1 ZINC000033290239 570961159 /nfs/dbraw/zinc/96/11/59/570961159.db2.gz AIWWYYKOFNDJPQ-UHFFFAOYSA-N 0 2 380.447 3.530 50 0 GHAALN COc1ccc(N2CC(=O)C(C(=O)N3CCC(c4ccccc4)CC3)=N2)cc1 ZINC000177020670 835468590 /nfs/dbraw/zinc/46/85/90/835468590.db2.gz IZXGOKCDXHRUTH-UHFFFAOYSA-N 0 2 377.444 3.606 50 0 GHAALN Cc1ccccc1Cn1cnc(NS(=O)(=O)c2ccc3ccccc3c2)n1 ZINC000002777972 861607843 /nfs/dbraw/zinc/60/78/43/861607843.db2.gz DOAHBMACKZNMNZ-UHFFFAOYSA-N 0 2 378.457 3.589 50 0 GHAALN Cc1ccccc1S(=O)(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)n[nH]1 ZINC000575312784 873480284 /nfs/dbraw/zinc/48/02/84/873480284.db2.gz FNQPSSHXGANWKR-KRWDZBQOSA-N 0 2 382.489 3.696 50 0 GHAALN CCn1c(=O)c2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2[nH]c1=S 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CC(=O)Nc1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1 ZINC000033007591 570399196 /nfs/dbraw/zinc/39/91/96/570399196.db2.gz ZAKYOHCBWHBFCD-UHFFFAOYSA-N 0 2 387.895 3.770 50 0 GHAALN O=S(=O)(Nc1cccn2c1nnc2C1CCC1)c1ccc2c(c1)CCCC2 ZINC000065228816 570739746 /nfs/dbraw/zinc/73/97/46/570739746.db2.gz SFZUZZRVPGAPTD-UHFFFAOYSA-N 0 2 382.489 3.676 50 0 GHAALN O=C(COc1ccc(-c2nnco2)cc1)Nc1ccc(N2CCCCC2)cc1 ZINC000005689537 570810769 /nfs/dbraw/zinc/81/07/69/570810769.db2.gz LGBPUUIYQCLTDI-UHFFFAOYSA-N 0 2 378.432 3.744 50 0 GHAALN Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3F)[nH]c2=O)cc1 ZINC000032778601 570811663 /nfs/dbraw/zinc/81/16/63/570811663.db2.gz QKPZOALCGIPTFO-UHFFFAOYSA-N 0 2 388.399 3.562 50 0 GHAALN O=S(=O)(Cc1ccccc1)Nc1nnc(COc2ccc(Cl)cc2)s1 ZINC000006024068 570814884 /nfs/dbraw/zinc/81/48/84/570814884.db2.gz NOHIETOKWPCHRV-UHFFFAOYSA-N 0 2 395.893 3.712 50 0 GHAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CC(=O)NC(C)C ZINC000101505563 570825947 /nfs/dbraw/zinc/82/59/47/570825947.db2.gz 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/nfs/dbraw/zinc/24/44/25/221244425.db2.gz UZMDXBULMZURDG-UHFFFAOYSA-N 0 2 386.807 3.546 50 0 GHAALN Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(Cl)c(Cl)c1)N1CCOCC1)S2 ZINC000022626668 570227506 /nfs/dbraw/zinc/22/75/06/570227506.db2.gz RLGKCLRDVLGPDZ-CYBMUJFWSA-N 0 2 399.303 3.533 50 0 GHAALN O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc21 ZINC000005136484 570424624 /nfs/dbraw/zinc/42/46/24/570424624.db2.gz ABZSIDJHAKHPST-UHFFFAOYSA-N 0 2 396.921 3.892 50 0 GHAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1sccc1-c1ccccc1 ZINC000030032075 570485523 /nfs/dbraw/zinc/48/55/23/570485523.db2.gz UYFSJHSFZIEFHD-UHFFFAOYSA-N 0 2 381.482 3.985 50 0 GHAALN CCC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(CC)s3)cc21 ZINC000022666553 570492809 /nfs/dbraw/zinc/49/28/09/570492809.db2.gz WJOHISJZNQWWOC-UHFFFAOYSA-N 0 2 378.519 3.801 50 0 GHAALN Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)s1 ZINC000007813734 570516801 /nfs/dbraw/zinc/51/68/01/570516801.db2.gz YTUNZQYALPSQRB-UHFFFAOYSA-N 0 2 379.488 3.566 50 0 GHAALN O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1ccccc1Cl)c2=O)N1CCCC1 ZINC000002969741 570523610 /nfs/dbraw/zinc/52/36/10/570523610.db2.gz HIAGYQUNZCRIKF-UHFFFAOYSA-N 0 2 399.903 3.623 50 0 GHAALN COC(=O)c1scc(C)c1NS(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000001029073 570711676 /nfs/dbraw/zinc/71/16/76/570711676.db2.gz YDESLWAAXKEVSW-UHFFFAOYSA-N 0 2 380.274 3.951 50 0 GHAALN Cc1ccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)[nH]c2=O)cc1 ZINC000032778606 570811643 /nfs/dbraw/zinc/81/16/43/570811643.db2.gz DMOVGFRWUSHFBR-UHFFFAOYSA-N 0 2 380.473 3.900 50 0 GHAALN Cc1cc(C)c(NC(=O)CSc2nc(=O)cc(O)n2C2CCCC2)c(C)c1 ZINC000102137459 570841885 /nfs/dbraw/zinc/84/18/85/570841885.db2.gz IKGJKNYRVHOSCX-UHFFFAOYSA-N 0 2 387.505 3.720 50 0 GHAALN O=C([O-])[C@@H]1CS[C@H](c2ccc(OC(=O)c3cccc4ccccc43)cc2)[NH2+]1 ZINC000004556445 570883042 /nfs/dbraw/zinc/88/30/42/570883042.db2.gz KRLDULOSHQRRFI-RBUKOAKNSA-N 0 2 379.437 3.847 50 0 GHAALN CCC(=O)Nc1nc2cc(NS(=O)(=O)c3cc(F)ccc3F)ccc2s1 ZINC000015870055 210177569 /nfs/dbraw/zinc/17/75/69/210177569.db2.gz KOROLEBVCRKLFU-UHFFFAOYSA-N 0 2 397.428 3.724 50 0 GHAALN C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2sc3ccccc3c2Cl)C1=O ZINC000013100247 210051069 /nfs/dbraw/zinc/05/10/69/210051069.db2.gz NYNUNUMBWSZEIB-IBGZPJMESA-N 0 2 399.859 3.667 50 0 GHAALN CC1(C)COc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2NC1=O ZINC000009168869 209250414 /nfs/dbraw/zinc/25/04/14/209250414.db2.gz SKQHYOFPOLHGJE-UHFFFAOYSA-N 0 2 386.882 3.559 50 0 GHAALN COc1cc(C(=O)Nc2nc3c(s2)Cc2ccccc2-3)cc(OC)c1OC ZINC000004088256 211532722 /nfs/dbraw/zinc/53/27/22/211532722.db2.gz KENJTCSPOXRBPL-UHFFFAOYSA-N 0 2 382.441 3.992 50 0 GHAALN CCC(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(CC)s3)ccc21 ZINC000022666442 210421240 /nfs/dbraw/zinc/42/12/40/210421240.db2.gz BRXXPQAPENEHLR-UHFFFAOYSA-N 0 2 378.519 3.801 50 0 GHAALN O=C(C1CC1)N1CCCc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc21 ZINC000005099573 570416566 /nfs/dbraw/zinc/41/65/66/570416566.db2.gz XZUJEKQUZQSGES-UHFFFAOYSA-N 0 2 396.921 3.892 50 0 GHAALN Cc1nnc(SCc2cc(Br)cc(Br)c2)[nH]c1=O ZINC000005177918 570430724 /nfs/dbraw/zinc/43/07/24/570430724.db2.gz IZLWMTCWYVRHQR-UHFFFAOYSA-N 0 2 391.088 3.703 50 0 GHAALN COc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c1 ZINC000006471374 570443316 /nfs/dbraw/zinc/44/33/16/570443316.db2.gz ABSOINQMEOTVEG-UHFFFAOYSA-N 0 2 388.470 3.810 50 0 GHAALN COc1ccc(S(=O)(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1 ZINC000005924585 570462198 /nfs/dbraw/zinc/46/21/98/570462198.db2.gz NWPPAPKIDLLTSI-UHFFFAOYSA-N 0 2 395.893 3.592 50 0 GHAALN Cc1ccc(-c2noc(-c3cccc(S(=O)(=O)Nc4ccccn4)c3)n2)cc1 ZINC000064610942 570497503 /nfs/dbraw/zinc/49/75/03/570497503.db2.gz NSBWTGPFSXMYTA-UHFFFAOYSA-N 0 2 392.440 3.908 50 0 GHAALN Cc1nnc(-c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)s2)o1 ZINC000064919909 570591127 /nfs/dbraw/zinc/59/11/27/570591127.db2.gz MGSIMAVHVKHYII-UHFFFAOYSA-N 0 2 389.380 3.926 50 0 GHAALN COc1cccc(N2C(=O)NC(=O)C(=Cc3cc4ccccc4n3C)C2=O)c1 ZINC000001514856 570617317 /nfs/dbraw/zinc/61/73/17/570617317.db2.gz UQWZZMSTNXKTOM-ATVHPVEESA-N 0 2 375.384 3.694 50 0 GHAALN CCOc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1ccccc1OCC ZINC000004003697 570725926 /nfs/dbraw/zinc/72/59/26/570725926.db2.gz SZCYGZRZCQFSST-UHFFFAOYSA-N 0 2 394.431 3.712 50 0 GHAALN Cc1nc2[nH]c(CNc3ccccc3)nn2c(=O)c1Cc1ccc(Cl)cc1 ZINC000101803064 570835373 /nfs/dbraw/zinc/83/53/73/570835373.db2.gz NWIUBWDKWYQSQV-UHFFFAOYSA-N 0 2 379.851 3.582 50 0 GHAALN COC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nc(C)cs3)cs2)cc1 ZINC000033170939 570835748 /nfs/dbraw/zinc/83/57/48/570835748.db2.gz NXZHEDIRXJJURH-UHFFFAOYSA-N 0 2 394.499 3.767 50 0 GHAALN Cc1nn2c(nc(=O)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccccc2)[nH]1 ZINC000102404055 570848258 /nfs/dbraw/zinc/84/82/58/570848258.db2.gz DQMIBJDNMXJXIA-HNNXBMFYSA-N 0 2 375.432 3.988 50 0 GHAALN CCn1c(=O)c2ccc(C(=O)Nc3cccc4cccnc43)cc2[nH]c1=S ZINC000102671476 570856397 /nfs/dbraw/zinc/85/63/97/570856397.db2.gz RFNNLFSAGOOJFE-UHFFFAOYSA-N 0 2 376.441 3.506 50 0 GHAALN O=C(Nc1ccc(F)cc1)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000007505241 570860204 /nfs/dbraw/zinc/86/02/04/570860204.db2.gz WMACJWAWELVJPW-UHFFFAOYSA-N 0 2 376.434 3.940 50 0 GHAALN O=C(CCCn1c(=O)c2sccc2[nH]c1=S)NCc1ccc(Cl)cc1 ZINC000102740454 570861220 /nfs/dbraw/zinc/86/12/20/570861220.db2.gz XDZIXYPSMZDQFA-UHFFFAOYSA-N 0 2 393.921 3.871 50 0 GHAALN CCn1c(=O)c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2[nH]c1=S ZINC000102753703 570862084 /nfs/dbraw/zinc/86/20/84/570862084.db2.gz GXEJWTOSRIOUSL-UHFFFAOYSA-N 0 2 393.390 3.976 50 0 GHAALN CC(C)c1ccc(S(=O)(=O)Nc2ccc3nnc(-c4ccccc4)n3n2)cc1 ZINC000033277237 570952224 /nfs/dbraw/zinc/95/22/24/570952224.db2.gz MIRDTVBUIOAUMZ-UHFFFAOYSA-N 0 2 393.472 3.716 50 0 GHAALN Cc1nn(Cc2ccc(F)cc2)c(C)c1NS(=O)(=O)c1cccc(F)c1 ZINC000252492307 570974757 /nfs/dbraw/zinc/97/47/57/570974757.db2.gz MIELQXGTRYBGOJ-UHFFFAOYSA-N 0 2 377.416 3.627 50 0 GHAALN COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)cc1 ZINC000045961711 571006626 /nfs/dbraw/zinc/00/66/26/571006626.db2.gz YFUWPHQXJQRFAD-UHFFFAOYSA-N 0 2 394.518 3.574 50 0 GHAALN O=C(c1ccc2c(c1)[nH]c(=S)n(CCc1ccccc1)c2=O)N1CCCCC1 ZINC000003630073 862528138 /nfs/dbraw/zinc/52/81/38/862528138.db2.gz SNUAXCBPCNXQOL-UHFFFAOYSA-N 0 2 393.512 3.554 50 0 GHAALN O=C([O-])[C@H](c1c[nH]c2ccccc21)[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000032070528 862797863 /nfs/dbraw/zinc/79/78/63/862797863.db2.gz ZNAJWHMYZTZKMG-IBGZPJMESA-N 0 2 392.484 3.726 50 0 GHAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccc2oc(C(C)C)nc2c1 ZINC000032097678 862811040 /nfs/dbraw/zinc/81/10/40/862811040.db2.gz UGSQEVVJGGYVPZ-UHFFFAOYSA-N 0 2 380.447 3.600 50 0 GHAALN CC[C@H](C)c1c(O)nc(SCC(=O)Nc2cccc3ccccc32)[nH]c1=O ZINC000017086370 210204882 /nfs/dbraw/zinc/20/48/82/210204882.db2.gz WUXFZVGQPXQEBS-LBPRGKRZSA-N 0 2 383.473 3.873 50 0 GHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(C)cc(C)c3)cc2)no1 ZINC000017078681 210202467 /nfs/dbraw/zinc/20/24/67/210202467.db2.gz OZWOOOROWCBYDS-UHFFFAOYSA-N 0 2 385.445 3.653 50 0 GHAALN Cc1cc(NC(=O)C2CC2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000015862126 210174917 /nfs/dbraw/zinc/17/49/17/210174917.db2.gz SJPNBBGUUJRXJB-UHFFFAOYSA-N 0 2 387.486 3.754 50 0 GHAALN CN(Cc1n[nH]c(=O)[nH]1)C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000426538347 530022730 /nfs/dbraw/zinc/02/27/30/530022730.db2.gz HYGKHNXAHOLYBJ-UHFFFAOYSA-N 0 2 393.834 3.651 50 0 GHAALN Cc1ccc(S(=O)(=O)Nc2ncn(Cc3c(Cl)cccc3Cl)n2)cc1 ZINC000002781790 209385476 /nfs/dbraw/zinc/38/54/76/209385476.db2.gz WWIHPOKJZHORDL-UHFFFAOYSA-N 0 2 397.287 3.742 50 0 GHAALN COc1cc(OC)c(OC)cc1C=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000001192828 209311349 /nfs/dbraw/zinc/31/13/49/209311349.db2.gz FKRCTPRLMZKRPV-OQLLNIDSSA-N 0 2 396.399 3.528 50 0 GHAALN CCOc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1ccc(F)cc1 ZINC000000807762 209267764 /nfs/dbraw/zinc/26/77/64/209267764.db2.gz XAVZZPVOFMSZEX-YJBOKZPZSA-N 0 2 377.437 3.592 50 0 GHAALN O=C(c1ccccc1)c1ccc2c(c1O)[C@@H](c1ccc3c(c1)OCO3)CC(=O)O2 ZINC000253414672 209218966 /nfs/dbraw/zinc/21/89/66/209218966.db2.gz YEEVNXYGYNSQIS-MRXNPFEDSA-N 0 2 388.375 3.793 50 0 biogenic GHAALN O=c1cc(-c2ccc(-c3cc(=O)n(-c4ccccc4)[nH]3)cc2)[nH]n1-c1ccccc1 ZINC000100511296 211387470 /nfs/dbraw/zinc/38/74/70/211387470.db2.gz LLQMKCRPIDNXHJ-UHFFFAOYSA-N 0 2 394.434 3.969 50 0 GHAALN CC(=O)c1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)cc1 ZINC000096322187 211334825 /nfs/dbraw/zinc/33/48/25/211334825.db2.gz PVOWZKNSFCRBGS-UHFFFAOYSA-N 0 2 387.436 3.632 50 0 GHAALN CC(C)c1ccc(N2CC(=O)C(C(=O)N(C)[C@H](CCO)c3ccccc3)=N2)cc1 ZINC000095453490 211242514 /nfs/dbraw/zinc/24/25/14/211242514.db2.gz IBIMLUUBBLGWIU-HXUWFJFHSA-N 0 2 393.487 3.897 50 0 GHAALN CN1c2ccc(S(=O)(=O)Nc3nc4ccccc4s3)c3cccc(c23)C1=O ZINC000019923877 210306552 /nfs/dbraw/zinc/30/65/52/210306552.db2.gz ZAMKILOAOLWNBA-UHFFFAOYSA-N 0 2 395.465 3.840 50 0 GHAALN CCCC[C@@](CC)(CCCNC(=O)C(F)(F)F)CNC(=O)C(F)(F)F ZINC000006399305 570404794 /nfs/dbraw/zinc/40/47/94/570404794.db2.gz WPDMYIAJLCKCPI-ZDUSSCGKSA-N 0 2 378.357 3.710 50 0 GHAALN COc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)cs2)n(C)c1C ZINC000065009075 570645951 /nfs/dbraw/zinc/64/59/51/570645951.db2.gz NUIYTUPXEHWCME-UHFFFAOYSA-N 0 2 377.491 3.575 50 0 GHAALN Cc1noc(-c2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)s2)c1C ZINC000065031343 570652074 /nfs/dbraw/zinc/65/20/74/570652074.db2.gz DTEUVOCPSYYXDB-UHFFFAOYSA-N 0 2 392.458 3.592 50 0 GHAALN CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000065184002 570722626 /nfs/dbraw/zinc/72/26/26/570722626.db2.gz ZXWKOTKPDCDKSW-UHFFFAOYSA-N 0 2 384.914 3.931 50 0 GHAALN CC(=O)N1CCc2sc(S(=O)(=O)Nc3ccc(C(C)C)cc3)cc2C1 ZINC000065196122 570728333 /nfs/dbraw/zinc/72/83/33/570728333.db2.gz KVANYPOJRZUUIA-UHFFFAOYSA-N 0 2 378.519 3.577 50 0 GHAALN Cc1ccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 ZINC000065196288 570728420 /nfs/dbraw/zinc/72/84/20/570728420.db2.gz XFMVVZYBOGTKBS-UHFFFAOYSA-N 0 2 390.530 3.542 50 0 GHAALN Cc1nc(C[C@@H]2SC(Nc3ccc(C)cc3)=NC2=O)n(-c2ccc(F)cc2)n1 ZINC000065509137 570771645 /nfs/dbraw/zinc/77/16/45/570771645.db2.gz RGZARAXUQXGWAY-KRWDZBQOSA-N 0 2 395.463 3.676 50 0 GHAALN Cc1nc(CC2SC(Nc3ccc(C)cc3)=NC2=O)n(-c2ccc(F)cc2)n1 ZINC000065509137 570771648 /nfs/dbraw/zinc/77/16/48/570771648.db2.gz RGZARAXUQXGWAY-KRWDZBQOSA-N 0 2 395.463 3.676 50 0 GHAALN COc1cnccc1[C@@H](C)NC(=O)C1=NN(c2cccc(C(C)C)c2)CC1=O ZINC000170603187 570861947 /nfs/dbraw/zinc/86/19/47/570861947.db2.gz NVQJRZZKPDRVQG-CQSZACIVSA-N 0 2 380.448 3.596 50 0 GHAALN CCn1c(=O)c2ccc(C(=O)N[C@H]3CCCC[C@H]3C(F)(F)F)cc2[nH]c1=S ZINC000102832520 570866344 /nfs/dbraw/zinc/86/63/44/570866344.db2.gz DYQLTDZMIDBUKP-OLZOCXBDSA-N 0 2 399.438 3.556 50 0 GHAALN CCn1c(=O)c2ccc(C(=O)N[C@@H]3CCCC[C@@H]3C(F)(F)F)cc2[nH]c1=S ZINC000102832512 570866369 /nfs/dbraw/zinc/86/63/69/570866369.db2.gz DYQLTDZMIDBUKP-QWHCGFSZSA-N 0 2 399.438 3.556 50 0 GHAALN CCn1c(=O)c2ccc(C(=O)N[C@@H](C)c3ccc(Cl)s3)cc2[nH]c1=S ZINC000103125782 570876450 /nfs/dbraw/zinc/87/64/50/570876450.db2.gz ULQSZDDMMMVZCU-VIFPVBQESA-N 0 2 393.921 3.911 50 0 GHAALN Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)c1 ZINC000045961805 571006704 /nfs/dbraw/zinc/00/67/04/571006704.db2.gz BJGSZFCXBHDNSI-UHFFFAOYSA-N 0 2 378.519 3.874 50 0 GHAALN COC(=O)c1sccc1S(=O)(=O)Nc1cccc(-c2nc(C)c(C)o2)c1 ZINC000040155191 856686321 /nfs/dbraw/zinc/68/63/21/856686321.db2.gz RXAVBTXVJBBGIZ-UHFFFAOYSA-N 0 2 392.458 3.607 50 0 GHAALN COc1ccc(-c2c[nH]n3c2nc(C)c(Cc2ccccc2)c3=O)cc1OC ZINC000018217600 210217877 /nfs/dbraw/zinc/21/78/77/210217877.db2.gz GHBCLKJSGCUTRF-UHFFFAOYSA-N 0 2 375.428 3.606 50 0 GHAALN Cc1ccc(-c2nc(C(=O)Nn3cnc4ccc(Cl)cc4c3=O)cs2)cc1 ZINC000012814085 210014194 /nfs/dbraw/zinc/01/41/94/210014194.db2.gz UEXMCBDEFNIRDE-UHFFFAOYSA-N 0 2 396.859 3.866 50 0 GHAALN Cc1ccc(S(=O)(=O)Nc2ncn(Cc3ccc(Cl)c(Cl)c3)n2)cc1 ZINC000002779198 209383505 /nfs/dbraw/zinc/38/35/05/209383505.db2.gz GWAIJPXAMMIWNC-UHFFFAOYSA-N 0 2 397.287 3.742 50 0 GHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)no1 ZINC000000945076 209281601 /nfs/dbraw/zinc/28/16/01/209281601.db2.gz HYZLKFAATFZTOQ-UHFFFAOYSA-N 0 2 391.836 3.690 50 0 GHAALN CCCN1c2cc(NS(=O)(=O)c3cccs3)ccc2OCC(C)(C)C1=O ZINC000009171710 209250303 /nfs/dbraw/zinc/25/03/03/209250303.db2.gz PECQBFJDRHUUDI-UHFFFAOYSA-N 0 2 394.518 3.711 50 0 GHAALN Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)Nc1ccc(F)c(F)c1 ZINC000096322220 211335294 /nfs/dbraw/zinc/33/52/94/211335294.db2.gz KQURAFXKYJUKSI-UHFFFAOYSA-N 0 2 381.379 3.707 50 0 GHAALN O=C1NC(=Cc2cc(Cl)c(O)c(Br)c2)C(=O)N1c1ccccc1 ZINC000095483078 211251070 /nfs/dbraw/zinc/25/10/70/211251070.db2.gz FFSCDGAYHYLNDQ-JYRVWZFOSA-N 0 2 393.624 3.905 50 0 GHAALN Cc1ccc(CCC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cc1Cl ZINC000014372474 570309593 /nfs/dbraw/zinc/30/95/93/570309593.db2.gz RYQJCKZRSKTYLA-UHFFFAOYSA-N 0 2 375.881 3.538 50 0 GHAALN CSc1ccccc1NC(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C ZINC000006333123 570393807 /nfs/dbraw/zinc/39/38/07/570393807.db2.gz BXRVYYGYVFGLHH-UHFFFAOYSA-N 0 2 395.575 3.776 50 0 GHAALN CC(C)Cn1c(=O)c2ccc(C(=O)NCc3ccccc3F)cc2[nH]c1=S ZINC000006648677 570518278 /nfs/dbraw/zinc/51/82/78/570518278.db2.gz LFFFOQOUCSBZPI-UHFFFAOYSA-N 0 2 385.464 3.784 50 0 GHAALN CCOc1cc(S(=O)(=O)Nc2ccc(Cl)cn2)ccc1Br ZINC000009061823 570547546 /nfs/dbraw/zinc/54/75/46/570547546.db2.gz SSQKLPOEIZHBLR-UHFFFAOYSA-N 0 2 391.674 3.697 50 0 GHAALN CC(=O)c1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(C)cc3)c2C)cc1 ZINC000064947325 570604340 /nfs/dbraw/zinc/60/43/40/570604340.db2.gz WLDNTMZYWAVCLK-UHFFFAOYSA-N 0 2 383.473 3.801 50 0 GHAALN COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1ccc2c(c1)CCC2 ZINC000036612336 570756791 /nfs/dbraw/zinc/75/67/91/570756791.db2.gz ZKMRWIFLXLNFGU-UYAOXDASSA-N 0 2 385.485 3.551 50 0 GHAALN Cc1cccc(C)c1NC(=O)C[C@@H]1SC(Cc2nc3ccccc3[nH]2)=NC1=O ZINC000007041315 570758491 /nfs/dbraw/zinc/75/84/91/570758491.db2.gz XPGYEYZZJULMND-INIZCTEOSA-N 0 2 392.484 3.792 50 0 GHAALN Cc1cccc(C)c1NC(=O)CC1SC(Cc2nc3ccccc3[nH]2)=NC1=O ZINC000007041315 570758492 /nfs/dbraw/zinc/75/84/92/570758492.db2.gz XPGYEYZZJULMND-INIZCTEOSA-N 0 2 392.484 3.792 50 0 GHAALN CCCCn1c(=O)c(C2=NN[C@@H](c3ccc(C(C)C)cc3)C2)c(O)[nH]c1=S ZINC000101495321 570825059 /nfs/dbraw/zinc/82/50/59/570825059.db2.gz KAOASLRZVNDLEE-OAHLLOKOSA-N 0 2 386.521 3.974 50 0 GHAALN CCCCn1c(O)c(C2=NN[C@@H](c3ccc(C(C)C)cc3)C2)c(=O)[nH]c1=S ZINC000101495321 570825060 /nfs/dbraw/zinc/82/50/60/570825060.db2.gz KAOASLRZVNDLEE-OAHLLOKOSA-N 0 2 386.521 3.974 50 0 GHAALN CC(=O)C(CC(=O)N1CCC(Cc2ccccc2)CC1)=C(O)c1ccccc1 ZINC000102219519 570844182 /nfs/dbraw/zinc/84/41/82/570844182.db2.gz LODDISNMZVZTMT-QFIPXVFZSA-N 0 2 377.484 3.946 50 0 GHAALN CC(=O)[C@H](CC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)c1ccccc1 ZINC000102219519 570844183 /nfs/dbraw/zinc/84/41/83/570844183.db2.gz LODDISNMZVZTMT-QFIPXVFZSA-N 0 2 377.484 3.946 50 0 GHAALN CCN(CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)c1ccccc1 ZINC000002974338 862077563 /nfs/dbraw/zinc/07/75/63/862077563.db2.gz UTGUKQXETMWYJC-UHFFFAOYSA-N 0 2 383.473 3.704 50 0 GHAALN COC(=O)c1sccc1NS(=O)(=O)c1ccc(Cl)c2ncccc12 ZINC000040152687 856685227 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CCOC(=O)c1ccc(N[C@@](NC(=O)OC)(c2ccccc2)C(F)(F)F)o1 ZINC000002654112 209375964 /nfs/dbraw/zinc/37/59/64/209375964.db2.gz AAZVZCSKHNGOIT-MRXNPFEDSA-N 0 2 386.326 3.640 50 0 GHAALN CC(=O)N1CCc2ccccc2[C@H]1c1c(O)[nH]c(=S)n(C2CCCCC2)c1=O ZINC000101011200 211394669 /nfs/dbraw/zinc/39/46/69/211394669.db2.gz WVFZBINHBHCSMF-SFHVURJKSA-N 0 2 399.516 3.611 50 0 GHAALN CC(=O)N1CCc2ccccc2[C@H]1c1c(=O)[nH]c(=S)n(C2CCCCC2)c1O ZINC000101011200 211394672 /nfs/dbraw/zinc/39/46/72/211394672.db2.gz WVFZBINHBHCSMF-SFHVURJKSA-N 0 2 399.516 3.611 50 0 GHAALN O=S(=O)(Nc1nc2ccccc2s1)c1ccc(Br)s1 ZINC000001148540 209306997 /nfs/dbraw/zinc/30/69/97/209306997.db2.gz UXUQIIMVLPUEBU-UHFFFAOYSA-N 0 2 375.294 3.921 50 0 GHAALN c1csc(-c2noc(COc3cccc4ccc(N5CCOCC5)nc43)n2)c1 ZINC000072154542 136166982 /nfs/dbraw/zinc/16/69/82/136166982.db2.gz KZCNBKAOQVNUBZ-UHFFFAOYSA-N 0 2 394.456 3.762 50 0 GHAALN CC(C)CCN1C(=O)CCc2cc(NS(=O)(=O)c3cccs3)ccc21 ZINC000008840912 535385015 /nfs/dbraw/zinc/38/50/15/535385015.db2.gz 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CCOC(=O)c1oc2cc(O)c(CC)cc2c(=O)c1-c1ccc2c(c1)OCO2 ZINC000005910098 570803186 /nfs/dbraw/zinc/80/31/86/570803186.db2.gz FKZXHUBKDKUAEJ-UHFFFAOYSA-N 0 2 382.368 3.633 50 0 biogenic GHAALN CCCNC(=O)CCc1c(C)[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c1=O ZINC000101833003 570836847 /nfs/dbraw/zinc/83/68/47/570836847.db2.gz RFQJCTCLSADLTJ-UHFFFAOYSA-N 0 2 388.468 3.608 50 0 GHAALN O=C(C1=NN(c2ccc(F)cc2)CC1=O)N1CC[C@@H](c2c(F)cccc2F)C1 ZINC000184021389 570840130 /nfs/dbraw/zinc/84/01/30/570840130.db2.gz UNKUEXCIGUTRBS-GFCCVEGCSA-N 0 2 387.361 3.625 50 0 GHAALN COCCCn1c(=O)c2ccc(C(=O)Nc3ccccc3C)cc2[nH]c1=S ZINC000012606719 570888806 /nfs/dbraw/zinc/88/88/06/570888806.db2.gz UCUMJJADUNZVDX-UHFFFAOYSA-N 0 2 383.473 3.656 50 0 GHAALN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C2CCCC2)CC3)s1 ZINC000013696328 570900087 /nfs/dbraw/zinc/90/00/87/570900087.db2.gz VYXJHNWZTBTNHX-UHFFFAOYSA-N 0 2 390.530 3.937 50 0 GHAALN CC(=O)c1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1 ZINC000016099671 570910238 /nfs/dbraw/zinc/91/02/38/570910238.db2.gz IHAGTGJXQSJDRL-UHFFFAOYSA-N 0 2 390.205 3.731 50 0 GHAALN Cc1nn(Cc2ccccc2F)c(C)c1NS(=O)(=O)c1cccc(F)c1 ZINC000252511288 570981535 /nfs/dbraw/zinc/98/15/35/570981535.db2.gz ZWVJBQBVFZDGMK-UHFFFAOYSA-N 0 2 377.416 3.627 50 0 GHAALN CCCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc21 ZINC000046017509 571011855 /nfs/dbraw/zinc/01/18/55/571011855.db2.gz YTMOZWZQRXXTHB-UHFFFAOYSA-N 0 2 388.923 3.989 50 0 GHAALN COc1ccc(-c2nnc(NS(=O)(=O)c3ccc4c(c3)CCC4)s2)cc1 ZINC000135983901 839389783 /nfs/dbraw/zinc/38/97/83/839389783.db2.gz WWWRYVULUYMHQU-UHFFFAOYSA-N 0 2 387.486 3.503 50 0 GHAALN Cc1cccc(F)c1S(=O)(=O)Nc1ccc2[nH]c([C@H]3CCCO3)nc2c1 ZINC000186970318 862649008 /nfs/dbraw/zinc/64/90/08/862649008.db2.gz RCLFZEKFQLLOTP-MRXNPFEDSA-N 0 2 375.425 3.663 50 0 GHAALN CC[C@H](C(=O)Nc1ccc2nc(NS(C)(=O)=O)sc2c1)c1ccccc1 ZINC000015861958 210174496 /nfs/dbraw/zinc/17/44/96/210174496.db2.gz VFLBKFVTXHRZKU-AWEZNQCLSA-N 0 2 389.502 3.800 50 0 GHAALN 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/nfs/dbraw/zinc/06/48/18/211064818.db2.gz DPBXFMCBODVAKD-UHFFFAOYSA-N 0 2 397.378 3.706 50 0 GHAALN COc1cc(Cl)c(C)cc1NC(=O)Cn1[nH]c(-c2ccc(F)cc2)cc1=O ZINC000049006607 570258054 /nfs/dbraw/zinc/25/80/54/570258054.db2.gz KIXRJLHUTJDASV-UHFFFAOYSA-N 0 2 389.814 3.592 50 0 GHAALN COc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000006146457 570276914 /nfs/dbraw/zinc/27/69/14/570276914.db2.gz VEKAFAWIFQTLFU-UHFFFAOYSA-N 0 2 388.470 3.810 50 0 GHAALN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)s1 ZINC000005099675 570416626 /nfs/dbraw/zinc/41/66/26/570416626.db2.gz VODFODZHYMZWLF-UHFFFAOYSA-N 0 2 378.519 3.793 50 0 GHAALN O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3cccs3)ccc21 ZINC000005099602 570416880 /nfs/dbraw/zinc/41/68/80/570416880.db2.gz FCIGWHAAHQIDME-UHFFFAOYSA-N 0 2 388.470 3.735 50 0 GHAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(C)(C)C)ccc2OC)c1 ZINC000005127040 570421693 /nfs/dbraw/zinc/42/16/93/570421693.db2.gz GYASCKKGVLLLBY-UHFFFAOYSA-N 0 2 379.478 3.811 50 0 GHAALN CCc1ccc(OC)c(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)c1 ZINC000011613735 570576618 /nfs/dbraw/zinc/57/66/18/570576618.db2.gz ZSGUGEYHQIHLDX-UHFFFAOYSA-N 0 2 385.869 3.729 50 0 GHAALN O=C(CCc1cccs1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006800795 570603140 /nfs/dbraw/zinc/60/31/40/570603140.db2.gz ZSQFBJHJENAJIF-UHFFFAOYSA-N 0 2 393.515 3.577 50 0 GHAALN Cc1ccc(Nc2nc(O)c(Cc3n[nH]c(CCc4ccccc4)n3)s2)cc1 ZINC000065530197 570772323 /nfs/dbraw/zinc/77/23/23/570772323.db2.gz XDKVGVZRXZHLTC-KRWDZBQOSA-N 0 2 391.500 3.551 50 0 GHAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2SC(F)F)c1 ZINC000007055917 570775068 /nfs/dbraw/zinc/77/50/68/570775068.db2.gz XCADFHPVPRDKKO-UHFFFAOYSA-N 0 2 375.418 3.819 50 0 GHAALN COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(C)cc2)c(=O)[nH]1 ZINC000032778595 570811327 /nfs/dbraw/zinc/81/13/27/570811327.db2.gz YXMIUGGYWDLWSK-UHFFFAOYSA-N 0 2 396.472 3.600 50 0 GHAALN COc1ccccc1-c1n[nH]c(NC(=O)c2sccc2Br)n1 ZINC000052779177 570817390 /nfs/dbraw/zinc/81/73/90/570817390.db2.gz KNQRSADBYVRYRN-UHFFFAOYSA-N 0 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GHAALN Cc1ccccc1S(=O)(=O)Nc1ccc([N@H+]2CCC[C@H](C)C2)cc1C(=O)[O-] ZINC000033007368 570620066 /nfs/dbraw/zinc/62/00/66/570620066.db2.gz NSQBRKQLLSFMTC-AWEZNQCLSA-N 0 2 388.489 3.730 50 0 GHAALN CC(=O)c1ccc(S(=O)(=O)Nc2cc(F)ccc2OCC(F)(F)F)cc1 ZINC000024992168 570662189 /nfs/dbraw/zinc/66/21/89/570662189.db2.gz JOWVCFXDOKVDNN-UHFFFAOYSA-N 0 2 391.342 3.770 50 0 GHAALN O=S(=O)(Nc1cnn(COc2ccc(F)cc2Cl)c1)c1ccc(F)cc1 ZINC000032610240 570690698 /nfs/dbraw/zinc/69/06/98/570690698.db2.gz XZECGMYLKRXPQS-UHFFFAOYSA-N 0 2 399.806 3.652 50 0 GHAALN CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000065184001 570722407 /nfs/dbraw/zinc/72/24/07/570722407.db2.gz XYWYCFAOAOOZFF-UHFFFAOYSA-N 0 2 384.914 3.931 50 0 GHAALN CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)Nc1ccc(F)cc1C ZINC000065183999 570722713 /nfs/dbraw/zinc/72/27/13/570722713.db2.gz GRWRBNVSVRDELL-UHFFFAOYSA-N 0 2 382.486 3.725 50 0 GHAALN CCCCn1c(=O)c(C2=NN[C@@H](c3ccc(Cl)cc3)C2)c(O)[nH]c1=S ZINC000101763506 570833424 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O=C(Nc1ccccc1Br)c1c(O)n2c3c(cccc3c1=O)CCC2 ZINC000001302944 570956785 /nfs/dbraw/zinc/95/67/85/570956785.db2.gz VKHJJCGNYRARCF-UHFFFAOYSA-N 0 2 399.244 3.668 50 0 GHAALN CN1C(=O)N(C)[C@](O)(C(F)(F)F)C(=C(O)c2cccs2)[C@@H]1c1ccccc1 ZINC000106570570 570965520 /nfs/dbraw/zinc/96/55/20/570965520.db2.gz SYNNHNSRVKJSLG-GRDNDAEWSA-N 0 2 398.406 3.536 50 0 GHAALN COc1c(F)c(F)c(S(=O)(=O)Nc2cccc3c2CCCC3)c(F)c1F ZINC000015589920 571026605 /nfs/dbraw/zinc/02/66/05/571026605.db2.gz YIRZCPAECGCKDT-UHFFFAOYSA-N 0 2 389.370 3.931 50 0 GHAALN COc1ccc(N2CC(=O)C(C(=O)N3CCC[C@H](c4ccccc4)CC3)=N2)cc1 ZINC000177145507 836048745 /nfs/dbraw/zinc/04/87/45/836048745.db2.gz NYNJGDTXPUVKJF-SFHVURJKSA-N 0 2 391.471 3.996 50 0 GHAALN Cn1cc(-c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)cn1 ZINC000002809774 209388123 /nfs/dbraw/zinc/38/81/23/209388123.db2.gz MFKTVZFYACNGMP-UHFFFAOYSA-N 0 2 389.847 3.720 50 0 GHAALN C[C@H](c1nnc(Nc2ccn(Cc3ccccc3)n2)s1)n1cc(Cl)cn1 ZINC000002731578 209379213 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CCn1nc(C)c(S(=O)(=O)[N-]c2cccc3c2C[N@H+](CCC(C)C)C3)c1C ZINC000095466365 211246169 /nfs/dbraw/zinc/24/61/69/211246169.db2.gz YNXMKUNDYHCPTE-UHFFFAOYSA-N 0 2 390.553 3.682 50 0 GHAALN CCn1nc(C)c(S(=O)(=O)[N-]c2cccc3c2C[N@@H+](CCC(C)C)C3)c1C ZINC000095466365 211246171 /nfs/dbraw/zinc/24/61/71/211246171.db2.gz YNXMKUNDYHCPTE-UHFFFAOYSA-N 0 2 390.553 3.682 50 0 GHAALN O=S(=O)(Nc1nnc(-c2ccco2)s1)c1ccc(C(F)(F)F)cc1 ZINC000079061416 211154020 /nfs/dbraw/zinc/15/40/20/211154020.db2.gz WTTCWBXYUGLUDQ-UHFFFAOYSA-N 0 2 375.353 3.618 50 0 GHAALN Cc1ccc2c(c1)sc1nc(C)c(S(=O)(=O)Nc3cccc(C)c3)c(=O)n21 ZINC000021883986 210399055 /nfs/dbraw/zinc/39/90/55/210399055.db2.gz KDRRXQHHQQNJJB-UHFFFAOYSA-N 0 2 399.497 3.635 50 0 GHAALN CC(C)CCNC(=O)CCc1nnc(-c2ccc(OCC3CCC3)cc2)[nH]c1=O ZINC000034764087 570333064 /nfs/dbraw/zinc/33/30/64/570333064.db2.gz AGVMLZWYBFWELU-UHFFFAOYSA-N 0 2 398.507 3.518 50 0 GHAALN O=S(=O)(Nc1ccccc1N1CCOCC1)c1cc(Cl)sc1Cl ZINC000004333295 570368608 /nfs/dbraw/zinc/36/86/08/570368608.db2.gz SDYCZTVFAQXVGM-UHFFFAOYSA-N 0 2 393.317 3.692 50 0 GHAALN CC(C)C(=O)N1CCCc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc21 ZINC000005136589 570423523 /nfs/dbraw/zinc/42/35/23/570423523.db2.gz AIOVXIWPECDHLU-UHFFFAOYSA-N 0 2 394.443 3.701 50 0 GHAALN CCOc1ccc(C(=O)Nc2sc(C)c(C)c2C(=O)NC(=O)OC)cc1 ZINC000005145067 570426534 /nfs/dbraw/zinc/42/65/34/570426534.db2.gz UDLVGUVTTUHYEH-UHFFFAOYSA-N 0 2 376.434 3.512 50 0 GHAALN CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccc(C)s3)c2)nn1 ZINC000005150728 570428538 /nfs/dbraw/zinc/42/85/38/570428538.db2.gz VHSKIYMMYLEPCE-UHFFFAOYSA-N 0 2 375.475 3.713 50 0 GHAALN Cc1ccc(NS(=O)(=O)c2ccc(CC(=O)N3CCCCC3)s2)cc1F ZINC000064919800 570590971 /nfs/dbraw/zinc/59/09/71/570590971.db2.gz ZLQDEVZRCXMHLD-UHFFFAOYSA-N 0 2 396.509 3.551 50 0 GHAALN CCC(=O)Nc1nc2ccc(NS(=O)(=O)c3ccccc3F)cc2s1 ZINC000033007552 570620798 /nfs/dbraw/zinc/62/07/98/570620798.db2.gz KVFIYQARPCYAOW-UHFFFAOYSA-N 0 2 379.438 3.585 50 0 GHAALN 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221069860 /nfs/dbraw/zinc/06/98/60/221069860.db2.gz AKDGUPKFBJDDHU-UHFFFAOYSA-N 0 2 384.436 3.934 50 0 GHAALN CCC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc21 ZINC000017247994 221382632 /nfs/dbraw/zinc/38/26/32/221382632.db2.gz IGHJOIBTCWYJBO-UHFFFAOYSA-N 0 2 384.910 3.892 50 0 GHAALN Cc1cc(F)ccc1NS(=O)(=O)c1cc(-c2nnc(C3CC3)o2)cs1 ZINC000065098730 222100744 /nfs/dbraw/zinc/10/07/44/222100744.db2.gz ONGKXFCVOYYDNC-UHFFFAOYSA-N 0 2 379.438 3.924 50 0 GHAALN C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)O)c2c(ccc3ccc(=O)oc32)OC1(C)C ZINC000086003066 222325963 /nfs/dbraw/zinc/32/59/63/222325963.db2.gz LUJPVYUKTUFOAI-LNUYWUECSA-N 0 2 388.372 3.578 50 0 GHAALN COc1ccc(-c2nnc(NCCc3c[nH]c4ccc(Cl)cc34)[nH]c2=O)cc1 ZINC000004818477 570238841 /nfs/dbraw/zinc/23/88/41/570238841.db2.gz FVZCZMPJDYWXRE-UHFFFAOYSA-N 0 2 395.850 3.630 50 0 GHAALN O=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1CCCN1CCOCC1 ZINC000020530344 570265327 /nfs/dbraw/zinc/26/53/27/570265327.db2.gz OLVLHXBPBQLDER-UHFFFAOYSA-N 0 2 387.530 3.510 50 0 GHAALN 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O=S(=O)(Nc1nc2ccc(F)cc2s1)c1cccc(Cl)c1Cl ZINC000013097413 221260050 /nfs/dbraw/zinc/26/00/50/221260050.db2.gz ITZWEIPKLJELHO-UHFFFAOYSA-N 0 2 377.249 3.965 50 0 GHAALN CC(=O)c1cc(C(=O)c2cc(F)ccc2O)cn(-c2cccc(C)c2C)c1=O ZINC000014165390 221301157 /nfs/dbraw/zinc/30/11/57/221301157.db2.gz KAWUQTXSBFPTAW-UHFFFAOYSA-N 0 2 379.387 3.733 50 0 GHAALN CCCC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000015862114 221349994 /nfs/dbraw/zinc/34/99/94/221349994.db2.gz ZCIGWHLUBMMDBO-UHFFFAOYSA-N 0 2 375.475 3.836 50 0 GHAALN O=C1c2cccc3c2c(nn3C[C@H](O)COc2ccccc2F)-c2ccccc21 ZINC000028917264 221685096 /nfs/dbraw/zinc/68/50/96/221685096.db2.gz CQZPEMCWUUCZFT-AWEZNQCLSA-N 0 2 388.398 3.827 50 0 GHAALN CC(C)c1ccc(NS(=O)(=O)c2ccc(CC(=O)N3CCCC3)s2)cc1 ZINC000064919651 222087352 /nfs/dbraw/zinc/08/73/52/222087352.db2.gz ZLBXJZPNDSKOIC-UHFFFAOYSA-N 0 2 392.546 3.837 50 0 GHAALN Cn1cnnc1-c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000047992028 570216699 /nfs/dbraw/zinc/21/66/99/570216699.db2.gz 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570679175 /nfs/dbraw/zinc/67/91/75/570679175.db2.gz GKQAROMEHQNZRK-UHFFFAOYSA-N 0 2 379.503 3.993 50 0 GHAALN Cc1cccc(C)c1NC(=O)C[C@H]1SC(Cc2nc3ccccc3[nH]2)=NC1=O ZINC000007041299 570758454 /nfs/dbraw/zinc/75/84/54/570758454.db2.gz XPGYEYZZJULMND-MRXNPFEDSA-N 0 2 392.484 3.792 50 0 GHAALN Cc1cccc(C)c1NC(=O)CC1SC(Cc2nc3ccccc3[nH]2)=NC1=O ZINC000007041299 570758455 /nfs/dbraw/zinc/75/84/55/570758455.db2.gz XPGYEYZZJULMND-MRXNPFEDSA-N 0 2 392.484 3.792 50 0 GHAALN CCC(C)(C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2F)cc1 ZINC000252507408 570978301 /nfs/dbraw/zinc/97/83/01/570978301.db2.gz WKOVMJKLOCEXMY-UHFFFAOYSA-N 0 2 394.468 3.554 50 0 GHAALN Cc1ccc(S(=O)(=O)Nc2ccn(Cc3ccc(F)cc3Cl)n2)cc1 ZINC000002792147 570989404 /nfs/dbraw/zinc/98/94/04/570989404.db2.gz ZBNUYXIBHAWOFN-UHFFFAOYSA-N 0 2 379.844 3.833 50 0 GHAALN O=C1CCCN1c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000007726617 571024684 /nfs/dbraw/zinc/02/46/84/571024684.db2.gz PYCYWRFHKKZHTC-UHFFFAOYSA-N 0 2 385.272 3.921 50 0 GHAALN C[C@@H](c1nnc(Nc2ccn(Cc3ccccc3)n2)s1)n1cc(Cl)cn1 ZINC000002731577 861554694 /nfs/dbraw/zinc/55/46/94/861554694.db2.gz RFLNXDZXQUGFND-LBPRGKRZSA-N 0 2 385.884 3.986 50 0 GHAALN CCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3[nH]c2=S)CC1 ZINC000002925582 861799768 /nfs/dbraw/zinc/79/97/68/861799768.db2.gz XPYVWTPDGBJFCN-UHFFFAOYSA-N 0 2 379.551 3.843 50 0 GHAALN Cc1cc(C)cc(NS(=O)(=O)c2c(C)nc3sc4ccccc4n3c2=O)c1 ZINC000021883945 860970371 /nfs/dbraw/zinc/97/03/71/860970371.db2.gz PEORRAIBLGNMMK-UHFFFAOYSA-N 0 2 399.497 3.635 50 0 GHAALN COCCCn1c(=O)c2ccc(C(=O)Nc3cccc(C)c3)cc2[nH]c1=S ZINC000012563832 230880421 /nfs/dbraw/zinc/88/04/21/230880421.db2.gz HAIURQQWQBJEJJ-UHFFFAOYSA-N 0 2 383.473 3.656 50 0 GHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)no1 ZINC000001027682 212207349 /nfs/dbraw/zinc/20/73/49/212207349.db2.gz YAXYQZKYTBVXMS-UHFFFAOYSA-N 0 2 390.396 3.567 50 0 GHAALN CCn1nc(NS(=O)(=O)c2ccc(OC)cc2)c2cc3cc(C)ccc3nc21 ZINC000009331105 212181221 /nfs/dbraw/zinc/18/12/21/212181221.db2.gz 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COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cccc(C)c1 ZINC000007428358 570842198 /nfs/dbraw/zinc/84/21/98/570842198.db2.gz UVPSXYCZGYKQJB-UHFFFAOYSA-N 0 2 379.434 3.936 50 0 GHAALN Cc1nn2c(nc(=O)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccccc2)[nH]1 ZINC000102404058 570848802 /nfs/dbraw/zinc/84/88/02/570848802.db2.gz DQMIBJDNMXJXIA-OAHLLOKOSA-N 0 2 375.432 3.988 50 0 GHAALN O=S(=O)(Nc1nc2c(s1)CCCCC2)c1c(F)c(F)cc(F)c1F ZINC000170617488 570876442 /nfs/dbraw/zinc/87/64/42/570876442.db2.gz ACSMCNXSHUHAKO-UHFFFAOYSA-N 0 2 380.388 3.769 50 0 GHAALN CCn1c(=O)c2ccc(C(=O)N[C@H](C)c3ccc(Cl)s3)cc2[nH]c1=S ZINC000103125786 570876499 /nfs/dbraw/zinc/87/64/99/570876499.db2.gz ULQSZDDMMMVZCU-SECBINFHSA-N 0 2 393.921 3.911 50 0 GHAALN CCn1c(=O)c2ccc(C(=O)Nc3ccc(Cl)c(F)c3)cc2[nH]c1=S ZINC000103469667 570885285 /nfs/dbraw/zinc/88/52/85/570885285.db2.gz OWOYXCFCNBMSEZ-UHFFFAOYSA-N 0 2 377.828 3.750 50 0 GHAALN COc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1c(F)cccc1Cl ZINC000004573320 570897548 /nfs/dbraw/zinc/89/75/48/570897548.db2.gz JSSARJZMIKOZJM-WMLDXEAASA-N 0 2 397.855 3.855 50 0 GHAALN COc1ccc(CCn2c(=O)c3ccc(Cl)cc3[nH]c2=S)cc1OC ZINC000003043396 862140988 /nfs/dbraw/zinc/14/09/88/862140988.db2.gz FUPZYWXCXPFNAC-UHFFFAOYSA-N 0 2 376.865 3.972 50 0 GHAALN O=C([O-])[C@@H](CC(=O)Nc1ccc(Oc2ccccc2)cc1)[NH2+]Cc1ccco1 ZINC000004280051 862928936 /nfs/dbraw/zinc/92/89/36/862928936.db2.gz SSLKNXWYQIZUOS-LJQANCHMSA-N 0 2 380.400 3.644 50 0 GHAALN CCc1cccc(NS(=O)(=O)c2c(C)nc3sc4ccccc4n3c2=O)c1 ZINC000021883967 860969949 /nfs/dbraw/zinc/96/99/49/860969949.db2.gz NTDVJBKMKIZUGO-UHFFFAOYSA-N 0 2 399.497 3.581 50 0 GHAALN O=S(=O)(Cc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccccc2)n[nH]1 ZINC000575312809 865971466 /nfs/dbraw/zinc/97/14/66/865971466.db2.gz LOQBANLQDNIGDU-GOSISDBHSA-N 0 2 382.489 3.529 50 0 GHAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3cc(C)no3)sc2C)c1 ZINC000096323473 914390291 /nfs/dbraw/zinc/39/02/91/914390291.db2.gz AVAYOISPQQVRHT-UHFFFAOYSA-N 0 2 394.474 3.838 50 0 GHAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H]1C[C@@H]1c1ccccc1 ZINC000000669627 212172844 /nfs/dbraw/zinc/17/28/44/212172844.db2.gz IZTOXBAVGARGNF-SJORKVTESA-N 0 2 399.497 3.686 50 0 GHAALN O=C(c1ccccc1)c1ccc2c(c1O)[C@H](c1ccc3c(c1)OCO3)CC(=O)O2 ZINC000253414671 212136380 /nfs/dbraw/zinc/13/63/80/212136380.db2.gz YEEVNXYGYNSQIS-INIZCTEOSA-N 0 2 388.375 3.793 50 0 biogenic GHAALN CCCc1ccc(-c2cc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)[nH]n2)cc1 ZINC000008195473 221030754 /nfs/dbraw/zinc/03/07/54/221030754.db2.gz GDWIIGQWYVTFPO-UHFFFAOYSA-N 0 2 398.488 3.788 50 0 GHAALN O=C(c1[nH]nc(-c2ccccc2)c1Br)N1CCOc2ccccc21 ZINC000065106869 136159155 /nfs/dbraw/zinc/15/91/55/136159155.db2.gz UFANHHSKRIQQDB-UHFFFAOYSA-N 0 2 384.233 3.878 50 0 GHAALN O=S(=O)(Nc1cccc(Br)c1)c1ccc(-c2ccno2)s1 ZINC000065031191 222096701 /nfs/dbraw/zinc/09/67/01/222096701.db2.gz YDBJGLBVCGORGM-UHFFFAOYSA-N 0 2 385.264 3.966 50 0 GHAALN CC(=O)Nc1ccc(NS(=O)(=O)c2c(C(C)C)nc3sc(C)cn32)cc1 ZINC000065183527 222107496 /nfs/dbraw/zinc/10/74/96/222107496.db2.gz QCDYTYHJKLPMSF-UHFFFAOYSA-N 0 2 392.506 3.587 50 0 GHAALN O=C(Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)s1)N1CCCCC1 ZINC000064919695 222087910 /nfs/dbraw/zinc/08/79/10/222087910.db2.gz MUYYFQXJPHBQAI-UHFFFAOYSA-N 0 2 398.937 3.757 50 0 GHAALN CCCn1ccnc1C[NH+]1CCC(Oc2ccc3ccccc3c2)(C(=O)[O-])CC1 ZINC000082098264 222309089 /nfs/dbraw/zinc/30/90/89/222309089.db2.gz LIGYRLKBZMLTEM-UHFFFAOYSA-N 0 2 393.487 3.945 50 0 GHAALN C/C(=C/c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000001133952 570246639 /nfs/dbraw/zinc/24/66/39/570246639.db2.gz WFFHQOCSBJONCZ-YPKPFQOOSA-N 0 2 399.497 3.986 50 0 GHAALN Cn1cc(C[N@H+](C)Cc2n[nH]c(=O)[n-]2)c(-c2ccc(C3CCCCC3)cc2)n1 ZINC000020201425 570247504 /nfs/dbraw/zinc/24/75/04/570247504.db2.gz GLJUIKXPMDCGLS-UHFFFAOYSA-N 0 2 380.496 3.591 50 0 GHAALN Cn1cc(C[N@@H+](C)Cc2n[nH]c(=O)[n-]2)c(-c2ccc(C3CCCCC3)cc2)n1 ZINC000020201425 570247506 /nfs/dbraw/zinc/24/75/06/570247506.db2.gz GLJUIKXPMDCGLS-UHFFFAOYSA-N 0 2 380.496 3.591 50 0 GHAALN CCOc1ccc2nc(NS(=O)(=O)c3cc(OC)ccc3OC)sc2c1 ZINC000002685040 570295124 /nfs/dbraw/zinc/29/51/24/570295124.db2.gz MBRONUPFNOKXQZ-UHFFFAOYSA-N 0 2 394.474 3.513 50 0 GHAALN CC1CC[NH+](c2ccc(NS(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033007134 570399313 /nfs/dbraw/zinc/39/93/13/570399313.db2.gz FFDVLNWOWANCPL-UHFFFAOYSA-N 0 2 392.452 3.561 50 0 GHAALN CCCCNC(=O)CSc1nnc(-c2cc(Cl)sc2Cl)c(=O)[nH]1 ZINC000032778455 570811206 /nfs/dbraw/zinc/81/12/06/570811206.db2.gz OALRLYPGBOEVNZ-UHFFFAOYSA-N 0 2 393.321 3.621 50 0 GHAALN Cc1nc2[nH]c(CNc3ccccc3Cl)nn2c(=O)c1Cc1ccccc1 ZINC000101802751 570835342 /nfs/dbraw/zinc/83/53/42/570835342.db2.gz SWJPVMBSZJUHDA-UHFFFAOYSA-N 0 2 379.851 3.582 50 0 GHAALN COC(=O)c1ccc(C)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1O ZINC000170597596 570855757 /nfs/dbraw/zinc/85/57/57/570855757.db2.gz CELHZDFIZZRQPD-UHFFFAOYSA-N 0 2 390.244 3.595 50 0 GHAALN Cc1cc(Br)c(S(=O)(=O)Nc2ccc(Cl)cn2)cc1C ZINC000006706935 570860904 /nfs/dbraw/zinc/86/09/04/570860904.db2.gz BMCPBJCJCBLHSZ-UHFFFAOYSA-N 0 2 375.675 3.915 50 0 GHAALN CCn1c(=O)c2ccc(C(=O)Nc3ccc4ncccc4c3)cc2[nH]c1=S ZINC000103469678 570885223 /nfs/dbraw/zinc/88/52/23/570885223.db2.gz XKOSSMKQGGFNEK-UHFFFAOYSA-N 0 2 376.441 3.506 50 0 GHAALN O=S(=O)(Nc1nnc(C2(c3ccccc3)CC2)s1)c1c(F)cccc1F ZINC000252484721 570969469 /nfs/dbraw/zinc/96/94/69/570969469.db2.gz GFQLOTRCLYPCST-UHFFFAOYSA-N 0 2 393.440 3.697 50 0 GHAALN