smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](O)c1cccc(-c2cccc(C(=O)NC(C)(C)c3n[nH]c(=N)s3)c2)c1 ZINC000426512122 231232430 /nfs/dbraw/zinc/23/24/30/231232430.db2.gz LJVYOKGVQLFEQI-GFCCVEGCSA-N 0 2 382.489 3.336 50 0 GGAALN O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Nc2ccccn2)c1 ZINC000004450193 204046451 /nfs/dbraw/zinc/04/64/51/204046451.db2.gz VYXAWOROJZTKRE-UHFFFAOYSA-N 0 2 387.848 3.210 50 0 GGAALN Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(Cl)s3)C2=O)cc1 ZINC000004545292 204052305 /nfs/dbraw/zinc/05/23/05/204052305.db2.gz QREMSOCKUIWPAD-MDWZMJQESA-N 0 2 375.837 3.241 50 0 GGAALN CC(C)(C)C(=O)COC(=O)CCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O ZINC000004545581 204052399 /nfs/dbraw/zinc/05/23/99/204052399.db2.gz OOYZPISOXJHIIC-UHFFFAOYSA-N 0 2 386.231 3.138 50 0 GGAALN COc1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)C(C)(C)C)cc3C2=O)c1 ZINC000004553896 204052609 /nfs/dbraw/zinc/05/26/09/204052609.db2.gz XRZZGZCUDWWWLR-UHFFFAOYSA-N 0 2 395.411 3.268 50 0 GGAALN CCOc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccc(F)cc1 ZINC000004571991 204054658 /nfs/dbraw/zinc/05/46/58/204054658.db2.gz BMVFXTDMANIICE-YOEHRIQHSA-N 0 2 391.420 3.232 50 0 GGAALN COc1ccc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2)nn1 ZINC000005204187 204119862 /nfs/dbraw/zinc/11/98/62/204119862.db2.gz CQVMSLBWRIVYJN-UHFFFAOYSA-N 0 2 377.372 3.231 50 0 GGAALN COc1ccc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3OC)c2)nn1 ZINC000005204179 204119955 /nfs/dbraw/zinc/11/99/55/204119955.db2.gz NSYUZEWNIIBJOY-UHFFFAOYSA-N 0 2 389.408 3.101 50 0 GGAALN CCOc1ccccc1N1C(=O)NC(=O)C(=C(C)NCc2cccc(C)c2)C1=O ZINC000005799701 204151149 /nfs/dbraw/zinc/15/11/49/204151149.db2.gz XUYVPKBPUSPNDJ-XDJHFCHBSA-N 0 2 393.443 3.040 50 0 GGAALN CCOc1ccc(NC(C)=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000005644936 204144046 /nfs/dbraw/zinc/14/40/46/204144046.db2.gz LURBNTBPFBOANG-AQTBWJFISA-N 0 2 395.415 3.063 50 0 GGAALN CCn1cc(C(=O)O)c(=O)c2cc(Cc3ccccc3)c(OCCOC)cc21 ZINC000005667999 204145575 /nfs/dbraw/zinc/14/55/75/204145575.db2.gz XGJIETHDJHQNFU-UHFFFAOYSA-N 0 2 381.428 3.336 50 0 GGAALN Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)NCCc1ccsc1 ZINC000006661866 204190476 /nfs/dbraw/zinc/19/04/76/204190476.db2.gz DLYXMVAGMGNBPI-UHFFFAOYSA-N 0 2 377.849 3.423 50 0 GGAALN O=C([O-])[C@H]1C2CCC(CC2)[C@@H]1C(=O)N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000006742666 204198348 /nfs/dbraw/zinc/19/83/48/204198348.db2.gz GNRBLRPIKHEPKM-BURPLHJFSA-N 0 2 390.911 3.121 50 0 GGAALN O=C([O-])[C@@H]1C2CCC(CC2)[C@H]1C(=O)N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000006742667 204198433 /nfs/dbraw/zinc/19/84/33/204198433.db2.gz GNRBLRPIKHEPKM-NRERDWFFSA-N 0 2 390.911 3.121 50 0 GGAALN COc1ccc(C=Cc2nc(NC#N)nc(-c3ccccc3O)n2)cc1OC ZINC000008990245 204295739 /nfs/dbraw/zinc/29/57/39/204295739.db2.gz IJBAVTOYDACFQV-CSKARUKUSA-N 0 2 375.388 3.325 50 0 GGAALN O=C(Nc1cc(=O)nc2[nH]c(Cc3ccccc3)nn21)c1cccc(Cl)c1 ZINC000009042030 204296795 /nfs/dbraw/zinc/29/67/95/204296795.db2.gz YOLSMASIFHELIV-UHFFFAOYSA-N 0 2 379.807 3.326 50 0 GGAALN CCOc1ccc(NC(C)=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1 ZINC000009016036 204297183 /nfs/dbraw/zinc/29/71/83/204297183.db2.gz JCRMDTMZMYTLMX-JXAWBTAJSA-N 0 2 379.416 3.363 50 0 GGAALN Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)[nH]2)c(C)c1 ZINC000009303722 204305286 /nfs/dbraw/zinc/30/52/86/204305286.db2.gz CBNPQKPFLZSCJY-UHFFFAOYSA-N 0 2 380.473 3.103 50 0 GGAALN COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(OC)cc1 ZINC000009646349 204317934 /nfs/dbraw/zinc/31/79/34/204317934.db2.gz YSZAEEZGRGEDJM-UHFFFAOYSA-N 0 2 377.443 3.497 50 0 GGAALN COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1nc2ccc(F)cc2s1 ZINC000011615694 204348355 /nfs/dbraw/zinc/34/83/55/204348355.db2.gz MULKHZMUYLQGBW-UHFFFAOYSA-N 0 2 395.437 3.203 50 0 GGAALN COc1cccc(NS(=O)(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)c1 ZINC000036359503 205014781 /nfs/dbraw/zinc/01/47/81/205014781.db2.gz TYVUPKNPKXPJHA-UHFFFAOYSA-N 0 2 375.425 3.438 50 0 GGAALN COc1cc(-c2noc(-c3c[nH]c4ccccc4c3=O)n2)cc(OC)c1OC ZINC000039979727 205044007 /nfs/dbraw/zinc/04/40/07/205044007.db2.gz ADZXVIUZNNGMGL-UHFFFAOYSA-N 0 2 379.372 3.271 50 0 GGAALN Cc1cc(-c2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)s2)n[nH]1 ZINC000040286496 205061303 /nfs/dbraw/zinc/06/13/03/205061303.db2.gz DTSSBMDIGWYILN-UHFFFAOYSA-N 0 2 377.447 3.019 50 0 GGAALN O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(-n3cccc3)c(F)cc2c1=O ZINC000044123637 205084701 /nfs/dbraw/zinc/08/47/01/205084701.db2.gz JMJFVLASXNRLSZ-UHFFFAOYSA-N 0 2 385.301 3.292 50 0 GGAALN O=c1cc(-c2nc([C@]3(c4ccc(F)cc4)CCOC3)no2)[nH]c2ccccc12 ZINC000067974440 205270897 /nfs/dbraw/zinc/27/08/97/205270897.db2.gz VRSNOKXGHIAJMT-OAQYLSRUSA-N 0 2 377.375 3.424 50 0 GGAALN CC(C)[C@H]1CN(c2[nH+]cccc2C(=O)[O-])CCC(=O)N1Cc1ccc(F)cc1 ZINC000071745280 205287369 /nfs/dbraw/zinc/28/73/69/205287369.db2.gz SDRYCPANKQJWPN-GOSISDBHSA-N 0 2 385.439 3.182 50 0 GGAALN CC(C)[C@@H]1CN(c2[nH+]cccc2C(=O)[O-])CCC(=O)N1Cc1ccc(F)cc1 ZINC000071745279 205288140 /nfs/dbraw/zinc/28/81/40/205288140.db2.gz SDRYCPANKQJWPN-SFHVURJKSA-N 0 2 385.439 3.182 50 0 GGAALN CCCCc1nc(C[NH+]2CCC(Oc3cccc(F)c3)(C(=O)[O-])CC2)c[nH]1 ZINC000082092569 205385140 /nfs/dbraw/zinc/38/51/40/205385140.db2.gz NQNLQWUAWPZNDJ-UHFFFAOYSA-N 0 2 375.444 3.390 50 0 GGAALN CCCCc1ncc(C[NH+]2CCC(Oc3cccc(F)c3)(C(=O)[O-])CC2)[nH]1 ZINC000082092569 205385144 /nfs/dbraw/zinc/38/51/44/205385144.db2.gz NQNLQWUAWPZNDJ-UHFFFAOYSA-N 0 2 375.444 3.390 50 0 GGAALN COc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)c(CC[C@H](C)CO)c1 ZINC000084711474 205398714 /nfs/dbraw/zinc/39/87/14/205398714.db2.gz LMOYOATYLHNKNP-NSHDSACASA-N 0 2 386.400 3.146 50 0 biogenic GGAALN COc1c(O)c2c(=O)cc(O)cc-2oc1-c1ccc(O)c(CC[C@H](C)CO)c1 ZINC000084711474 205398716 /nfs/dbraw/zinc/39/87/16/205398716.db2.gz LMOYOATYLHNKNP-NSHDSACASA-N 0 2 386.400 3.146 50 0 biogenic GGAALN CCCn1c2ccccc2c(O)c(C(=O)Nc2ccccc2C(=O)OC)c1=O ZINC000100701444 205610652 /nfs/dbraw/zinc/61/06/52/205610652.db2.gz GFTZYUVPBWKXMB-UHFFFAOYSA-N 0 2 380.400 3.156 50 0 GGAALN Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2 ZINC000096025652 206114180 /nfs/dbraw/zinc/11/41/80/206114180.db2.gz RHBWIEKMRFDERA-UHFFFAOYSA-N 0 2 398.444 3.196 50 0 GGAALN CCOC(=O)Cc1c(C)nc2c(-c3cccc(Br)c3)c[nH]n2c1=O ZINC000101866990 206217512 /nfs/dbraw/zinc/21/75/12/206217512.db2.gz NJPVMBJLVSOTIU-UHFFFAOYSA-N 0 2 390.237 3.278 50 0 GGAALN COc1ccccc1N1CCN(Cc2cnc(-c3ccccn3)nc2)[C@H](C)C1 ZINC000072153114 136167058 /nfs/dbraw/zinc/16/70/58/136167058.db2.gz KJTPYHGOLOOKJY-QGZVFWFLSA-N 0 2 375.476 3.258 50 0 GGAALN Cc1cnn(C2(C(=O)[O-])CCN(c3cc(C)[nH+]c(-c4ccccc4)n3)CC2)c1 ZINC000072480249 136171315 /nfs/dbraw/zinc/17/13/15/136171315.db2.gz KJIBEWDDYCNXAA-UHFFFAOYSA-N 0 2 377.448 3.037 50 0 GGAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)COC)CCC3)s1 ZINC000021756820 136203176 /nfs/dbraw/zinc/20/31/76/136203176.db2.gz FHGRVZJAATUDKL-UHFFFAOYSA-N 0 2 394.518 3.037 50 0 GGAALN COc1ccc(Cc2nnc(NS(=O)(=O)Cc3ccccc3)s2)cc1 ZINC000000789858 564179928 /nfs/dbraw/zinc/17/99/28/564179928.db2.gz VZDYCQYNASRRNX-UHFFFAOYSA-N 0 2 375.475 3.079 50 0 GGAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C3CCCCC3)s2)cc1 ZINC000000792545 564180379 /nfs/dbraw/zinc/18/03/79/564180379.db2.gz DJVQTFBSCFXOOD-UHFFFAOYSA-N 0 2 380.495 3.345 50 0 GGAALN O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cccs1 ZINC000000813760 564181004 /nfs/dbraw/zinc/18/10/04/564181004.db2.gz DRLSRYSFWKCQNQ-UHFFFAOYSA-N 0 2 394.499 3.350 50 0 GGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)no1 ZINC000001055745 564182626 /nfs/dbraw/zinc/18/26/26/564182626.db2.gz PJCTXVVJPWATDP-UHFFFAOYSA-N 0 2 377.447 3.027 50 0 GGAALN O=S(=O)(Nc1ccn(-c2ccccc2)n1)c1ccc(Br)cc1 ZINC000001215925 564184458 /nfs/dbraw/zinc/18/44/58/564184458.db2.gz PCUWFOJQVLISFO-UHFFFAOYSA-N 0 2 378.251 3.436 50 0 aggregator GGAALN O=C(Nc1ccccc1Br)c1c(O)n2c3c(cccc3c1=O)CC2 ZINC000002319129 564187667 /nfs/dbraw/zinc/18/76/67/564187667.db2.gz ANFFSSVFZFOISR-UHFFFAOYSA-N 0 2 385.217 3.278 50 0 GGAALN COc1ccc(S(=O)(=O)Nc2ccn(Cc3ccc(Cl)cc3)n2)cc1 ZINC000002768058 564190275 /nfs/dbraw/zinc/19/02/75/564190275.db2.gz VGIYDOKSKLGPGR-UHFFFAOYSA-N 0 2 377.853 3.394 50 0 GGAALN O=S(=O)(Nc1ccc(-c2ccc3nncn3n2)cc1)c1ccc(Cl)s1 ZINC000005150798 564213938 /nfs/dbraw/zinc/21/39/38/564213938.db2.gz WEKYNUPSIXSGAS-UHFFFAOYSA-N 0 2 391.865 3.307 50 0 GGAALN CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1 ZINC000007709567 564239725 /nfs/dbraw/zinc/23/97/25/564239725.db2.gz MXQAVCCFPCGVFJ-UHFFFAOYSA-N 0 2 390.280 3.488 50 0 GGAALN CCN1c2cc(NS(=O)(=O)c3cccs3)ccc2OCC(C)(C)C1=O ZINC000009170432 564252846 /nfs/dbraw/zinc/25/28/46/564252846.db2.gz FQHSBJRTJGUJFU-UHFFFAOYSA-N 0 2 380.491 3.320 50 0 GGAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)CO3)s1 ZINC000009173486 564253332 /nfs/dbraw/zinc/25/33/32/564253332.db2.gz OIYXVZQSEUCBLS-UHFFFAOYSA-N 0 2 380.491 3.468 50 0 GGAALN Cc1ccccc1NC(=O)CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 ZINC000009761957 564254130 /nfs/dbraw/zinc/25/41/30/564254130.db2.gz FFPFGNYMHUZETQ-UHFFFAOYSA-N 0 2 395.893 3.491 50 0 GGAALN Cc1ccc(NC(=O)CSC2=Nc3ccc(Cl)cc3S(=O)(=O)N2)cc1 ZINC000009761959 564254453 /nfs/dbraw/zinc/25/44/53/564254453.db2.gz WBRGMAGDYPBVIK-UHFFFAOYSA-N 0 2 395.893 3.491 50 0 GGAALN O=C(NCc1ccc(F)cc1)c1csc(NS(=O)(=O)c2cccs2)n1 ZINC000011693216 564264528 /nfs/dbraw/zinc/26/45/28/564264528.db2.gz ZBVSMTSSLFTIKP-UHFFFAOYSA-N 0 2 397.478 3.075 50 0 GGAALN O=C(Nc1cccc(F)c1)c1csc(NS(=O)(=O)c2ccccc2)n1 ZINC000012628027 564269107 /nfs/dbraw/zinc/26/91/07/564269107.db2.gz NHXQSECTPWYJBD-UHFFFAOYSA-N 0 2 377.422 3.335 50 0 GGAALN O=C(Nc1cccc(F)c1)c1csc(NS(=O)(=O)c2cccs2)n1 ZINC000012627866 564269372 /nfs/dbraw/zinc/26/93/72/564269372.db2.gz KVSIXWUIFRZIBZ-UHFFFAOYSA-N 0 2 383.451 3.397 50 0 GGAALN O=C(Nc1ccc(F)cc1)c1csc(NS(=O)(=O)c2ccccc2)n1 ZINC000012628029 564269811 /nfs/dbraw/zinc/26/98/11/564269811.db2.gz SZVWCCFYCDJDMY-UHFFFAOYSA-N 0 2 377.422 3.335 50 0 GGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC3CCCC3)cc2)no1 ZINC000017077810 564297140 /nfs/dbraw/zinc/29/71/40/564297140.db2.gz TWEZJMGWCWFQIQ-UHFFFAOYSA-N 0 2 380.495 3.013 50 0 GGAALN COc1ccc(Cl)cc1[C@H](C(=O)[O-])N1CC[NH+](Cc2ccsc2)CC1 ZINC000095392243 564898640 /nfs/dbraw/zinc/89/86/40/564898640.db2.gz XHXYGBFPZYMUAG-QGZVFWFLSA-N 0 2 380.897 3.354 50 0 GGAALN O=[S@@](c1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1)C(F)(F)F ZINC000685939552 567311954 /nfs/dbraw/zinc/31/19/54/567311954.db2.gz MONQKQZVBJTKCK-QHCPKHFHSA-N 0 2 385.335 3.393 50 0 GGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccs3)cc2)no1 ZINC000000888866 570228286 /nfs/dbraw/zinc/22/82/86/570228286.db2.gz KZURJJRRPCEASN-RMKNXTFCSA-N 0 2 389.458 3.497 50 0 GGAALN O=C1O[C@H](Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c2ccccc21 ZINC000000986609 570233233 /nfs/dbraw/zinc/23/32/33/570233233.db2.gz TYARHTVRLDOZJF-SFHVURJKSA-N 0 2 381.413 3.164 50 0 GGAALN Cc1cc(C)nc(Nc2nc(CC(=O)Nc3ccc4c[nH]nc4c3)cs2)n1 ZINC000049029523 570260328 /nfs/dbraw/zinc/26/03/28/570260328.db2.gz UYRCBYSYFVLFNL-UHFFFAOYSA-N 0 2 379.449 3.351 50 0 GGAALN Cc1cc(C)nc(Nc2nc(CC(=O)N3CCc4ccccc4C3)cs2)n1 ZINC000049029461 570260392 /nfs/dbraw/zinc/26/03/92/570260392.db2.gz VJHUHSAEYVNWRR-UHFFFAOYSA-N 0 2 379.489 3.421 50 0 GGAALN O=C(Nc1nc(-c2cccnc2)cs1)c1csc(Nc2ncccn2)n1 ZINC000049032144 570261051 /nfs/dbraw/zinc/26/10/51/570261051.db2.gz WYWKDPKOHHYTEK-UHFFFAOYSA-N 0 2 381.446 3.448 50 0 GGAALN Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)CC(C)=N3)cc1 ZINC000100877584 570278903 /nfs/dbraw/zinc/27/89/03/570278903.db2.gz DXYSVEWCRKGXKK-QGZVFWFLSA-N 0 2 381.461 3.306 50 0 GGAALN Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2ccccc2)CC(C)=N3)cc1 ZINC000100877581 570278923 /nfs/dbraw/zinc/27/89/23/570278923.db2.gz DXYSVEWCRKGXKK-KRWDZBQOSA-N 0 2 381.461 3.306 50 0 GGAALN Cc1occc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000002503153 570288929 /nfs/dbraw/zinc/28/89/29/570288929.db2.gz BMJRUKFONIEDAE-UHFFFAOYSA-N 0 2 386.433 3.048 50 0 GGAALN O=C([O-])c1ccc([C@@H]2CCCN(C(=O)CC3=CSC4=[NH+]CCCN34)C2)cc1 ZINC000102472615 570289209 /nfs/dbraw/zinc/28/92/09/570289209.db2.gz NPRSACYOZQZDFN-MRXNPFEDSA-N 0 2 385.489 3.131 50 0 GGAALN Cc1cccc(NC(=O)CSC2=Nc3ccc(F)cc3S(=O)(=O)N2)c1C ZINC000004853612 570348434 /nfs/dbraw/zinc/34/84/34/570348434.db2.gz XHSRPULACHUXCB-UHFFFAOYSA-N 0 2 393.465 3.285 50 0 GGAALN CCn1cc(S(=O)(=O)Nc2c(C)nn(Cc3cccc(Cl)c3)c2C)cn1 ZINC000002805058 570517568 /nfs/dbraw/zinc/51/75/68/570517568.db2.gz GCDXMBKKSPFCNZ-UHFFFAOYSA-N 0 2 393.900 3.219 50 0 GGAALN CCCn1c(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2[nH]c1=S ZINC000003043587 570531043 /nfs/dbraw/zinc/53/10/43/570531043.db2.gz RYRQNOBXKAVYOD-UHFFFAOYSA-N 0 2 379.485 3.294 50 0 GGAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NC[C@@H]2CCCO2)c1 ZINC000017247673 570701935 /nfs/dbraw/zinc/70/19/35/570701935.db2.gz RISSBMBXWCQJPF-HNNXBMFYSA-N 0 2 398.488 3.330 50 0 GGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)no1 ZINC000000942418 570732207 /nfs/dbraw/zinc/73/22/07/570732207.db2.gz ROOLMTBLAKZNJO-UHFFFAOYSA-N 0 2 375.381 3.175 50 0 GGAALN C[C@H]1c2cc(NS(=O)(=O)c3cc(F)ccc3F)cc3c2N(CCC3)C1=O ZINC000101078684 570793775 /nfs/dbraw/zinc/79/37/75/570793775.db2.gz 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CCC(NNc1ccccc1)=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000009087850 1398853735 /nfs/dbraw/zinc/85/37/35/1398853735.db2.gz LUUUXPHCAVOEFA-WUKNDPDISA-N 0 2 380.404 3.399 50 0 GGAALN O=C(CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)OCc1ccccc1 ZINC000009762031 212239437 /nfs/dbraw/zinc/23/94/37/212239437.db2.gz LABHHJYYUGKVIW-UHFFFAOYSA-N 0 2 396.877 3.287 50 0 GGAALN O=C1NCCCc2c3c(cc(Br)c(O)c3Br)oc21 ZINC000001423155 212243045 /nfs/dbraw/zinc/24/30/45/212243045.db2.gz AJBFRFDRURUSAE-UHFFFAOYSA-N 0 2 375.016 3.339 50 0 GGAALN O=C(O[C@@H]1C[C@H](NC(=O)C(F)(F)F)c2cc3c(cc21)OCO3)c1cccs1 ZINC000001399357 212242331 /nfs/dbraw/zinc/24/23/31/212242331.db2.gz LFDFBEIBQHLALV-WDEREUQCSA-N 0 2 399.346 3.498 50 0 GGAALN OC(c1cccs1)=C1[C@H](c2cccs2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000001314446 212235420 /nfs/dbraw/zinc/23/54/20/212235420.db2.gz XMMPUZPGAPNETH-KWBADKCTSA-N 0 2 392.449 3.078 50 0 GGAALN Cc1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccccc3)n2)cc1 ZINC000009829537 212235546 /nfs/dbraw/zinc/23/55/46/212235546.db2.gz 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/nfs/dbraw/zinc/18/36/16/212183616.db2.gz ARKKDNWYJTWCHW-UHFFFAOYSA-N 0 2 384.461 3.248 50 0 GGAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)s1 ZINC000000755074 212179234 /nfs/dbraw/zinc/17/92/34/212179234.db2.gz RIXDXDJYMYXHBD-UHFFFAOYSA-N 0 2 388.474 3.154 50 0 GGAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)cc1 ZINC000000663378 212171064 /nfs/dbraw/zinc/17/10/64/212171064.db2.gz BSWBUBIXAPWDCK-UHFFFAOYSA-N 0 2 377.422 3.335 50 0 GGAALN Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCCC2)cc1 ZINC000000638901 212167852 /nfs/dbraw/zinc/16/78/52/212167852.db2.gz PISYDPWKEWIDJD-UHFFFAOYSA-N 0 2 383.477 3.003 50 0 GGAALN CC1(C)COc2cc(NS(=O)(=O)c3ccc(F)cc3F)ccc2NC1=O ZINC000009168875 212163265 /nfs/dbraw/zinc/16/32/65/212163265.db2.gz YXHMEIHHRNDVHP-UHFFFAOYSA-N 0 2 382.388 3.123 50 0 GGAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)s1 ZINC000009170028 212164821 /nfs/dbraw/zinc/16/48/21/212164821.db2.gz LHEPDZRWLWZBGC-UHFFFAOYSA-N 0 2 394.518 3.493 50 0 GGAALN CCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccccc2C(N)=O)c1=O ZINC000100701480 212157605 /nfs/dbraw/zinc/15/76/05/212157605.db2.gz ZFGSFFRHWKXHIV-UHFFFAOYSA-N 0 2 393.443 3.249 50 0 biogenic GGAALN COC(=O)C[C@H](c1coc2ccc(Cl)cc2c1=O)c1c(O)cc(C)oc1=O ZINC000217991288 212113103 /nfs/dbraw/zinc/11/31/03/212113103.db2.gz COBPMAGIGGWOOI-LLVKDONJSA-N 0 2 390.775 3.109 50 0 biogenic GGAALN CCCOc1ccc(-c2cccc(NS(=O)(=O)c3c(C)noc3C)c2)nn1 ZINC000005150639 220835880 /nfs/dbraw/zinc/83/58/80/220835880.db2.gz CZUTXRNVTZOCFT-UHFFFAOYSA-N 0 2 388.449 3.338 50 0 GGAALN COc1ccc(-c2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)nn1 ZINC000005204240 220844155 /nfs/dbraw/zinc/84/41/55/220844155.db2.gz DIUJBWIQPIVDOX-UHFFFAOYSA-N 0 2 377.372 3.231 50 0 GGAALN CCC(NCCc1ccccc1)=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000006419626 220934181 /nfs/dbraw/zinc/93/41/81/220934181.db2.gz CELONGYBCCCECG-ZPHPHTNESA-N 0 2 377.444 3.074 50 0 GGAALN COc1ccc(CCc2nnc(NS(=O)(=O)Cc3ccccc3)s2)cc1 ZINC000009356469 221079551 /nfs/dbraw/zinc/07/95/51/221079551.db2.gz VDEQHKDBDKSRBX-UHFFFAOYSA-N 0 2 389.502 3.274 50 0 GGAALN C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNc1nc(Cl)nc2[nH]cnc21 ZINC000009476710 221082990 /nfs/dbraw/zinc/08/29/90/221082990.db2.gz NIEYLKQOQRKWHW-LLVKDONJSA-N 0 2 397.870 3.037 50 0 GGAALN C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCNc1nc(Cl)nc2[nH]cnc21 ZINC000009476709 221083351 /nfs/dbraw/zinc/08/33/51/221083351.db2.gz NIEYLKQOQRKWHW-NSHDSACASA-N 0 2 397.870 3.037 50 0 GGAALN CCC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(CC)s3)cc2C1 ZINC000008976990 221067063 /nfs/dbraw/zinc/06/70/63/221067063.db2.gz FBASTIVKNYLQJD-UHFFFAOYSA-N 0 2 378.519 3.406 50 0 GGAALN CCC(=O)N1CCc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2C1 ZINC000008976958 221067198 /nfs/dbraw/zinc/06/71/98/221067198.db2.gz KCENPAYNEXIBNM-UHFFFAOYSA-N 0 2 380.416 3.060 50 0 GGAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1NC(C)=O ZINC000011615553 221118732 /nfs/dbraw/zinc/11/87/32/221118732.db2.gz GNMMJJOVKTZQCS-UHFFFAOYSA-N 0 2 377.447 3.064 50 0 GGAALN COc1ccccc1NC(=O)c1csc(NS(=O)(=O)c2ccccc2)n1 ZINC000012628043 221215570 /nfs/dbraw/zinc/21/55/70/221215570.db2.gz UAWJPVGKNDGOLH-UHFFFAOYSA-N 0 2 389.458 3.205 50 0 GGAALN COc1cccc(NC(=O)c2csc(NS(=O)(=O)c3ccccc3)n2)c1 ZINC000012628046 221216022 /nfs/dbraw/zinc/21/60/22/221216022.db2.gz LXMCHUXNAXRIJI-UHFFFAOYSA-N 0 2 389.458 3.205 50 0 GGAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)s1 ZINC000013696965 221282612 /nfs/dbraw/zinc/28/26/12/221282612.db2.gz NSGSWHFADYLYOF-UHFFFAOYSA-N 0 2 376.503 3.410 50 0 GGAALN COC(=O)c1c(SCC(=O)NCc2ccc(C)cc2)[nH]c2ccccc2c1=O ZINC000015731528 221342675 /nfs/dbraw/zinc/34/26/75/221342675.db2.gz KMWRBAXBTLHJAO-UHFFFAOYSA-N 0 2 396.468 3.032 50 0 GGAALN Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(F)c(F)c1)N1C[C@@H](C)O[C@@H](C)C1)S2 ZINC000017144191 221379496 /nfs/dbraw/zinc/37/94/96/221379496.db2.gz KBGHXNMBHPWURM-HFBDOXOYSA-N 0 2 394.447 3.282 50 0 GGAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NC[C@H]2CCCO2)c1 ZINC000017247678 221382309 /nfs/dbraw/zinc/38/23/09/221382309.db2.gz RISSBMBXWCQJPF-OAHLLOKOSA-N 0 2 398.488 3.330 50 0 GGAALN COC(=O)c1cccc(NS(=O)(=O)c2c(C)nn(-c3ccccc3)c2C)c1 ZINC000017078680 221377466 /nfs/dbraw/zinc/37/74/66/221377466.db2.gz BRZNANQJIKETKD-UHFFFAOYSA-N 0 2 385.445 3.077 50 0 GGAALN CCc1c(C)sc2[nH]c(=S)n(CCn3cc(Br)cn3)c(=O)c12 ZINC000017081658 221378675 /nfs/dbraw/zinc/37/86/75/221378675.db2.gz OXFKZOVDQRBNAF-UHFFFAOYSA-N 0 2 399.339 3.277 50 0 GGAALN O=C(CSc1nc(O)cc(=O)[nH]1)N1c2ccccc2CCc2ccccc21 ZINC000018183146 221389069 /nfs/dbraw/zinc/38/90/69/221389069.db2.gz YCAOQQLWCMGMTC-UHFFFAOYSA-N 0 2 379.441 3.031 50 0 GGAALN Cn1ncc2c1nc(C(C)(C)C)nc2N1CCC[C@@H](OCc2ccccn2)C1 ZINC000072151206 136167083 /nfs/dbraw/zinc/16/70/83/136167083.db2.gz UDRLGDOSAWYMHT-MRXNPFEDSA-N 0 2 380.496 3.241 50 0 GGAALN CN1CC2(CCN(c3ccc(C(=O)[O-])c[nH+]3)CC2)C[C@@H](c2ccccc2)C1=O ZINC000091756001 136177135 /nfs/dbraw/zinc/17/71/35/136177135.db2.gz XFPVRVPLOUPDPY-SFHVURJKSA-N 0 2 379.460 3.012 50 0 GGAALN Cc1cc(C)nc(Nc2nc(C(=O)NCCOc3ccc(F)cc3)cs2)n1 ZINC000049032265 221995345 /nfs/dbraw/zinc/99/53/45/221995345.db2.gz UFISIKPLVPEUGO-UHFFFAOYSA-N 0 2 387.440 3.241 50 0 GGAALN Cc1cccc(CNC(=O)c2ccccc2NC(=O)CCc2cc(=O)[nH]o2)c1 ZINC000055404364 222022640 /nfs/dbraw/zinc/02/26/40/222022640.db2.gz HIQKOGSUIDBXAQ-UHFFFAOYSA-N 0 2 379.416 3.190 50 0 GGAALN Cc1ccc(F)c2cc(C)c(N3CCC[C@H](Cn4cc(C(=O)[O-])nn4)C3)[nH+]c12 ZINC000067446535 222146873 /nfs/dbraw/zinc/14/68/73/222146873.db2.gz QFYPWLUNMYEBTN-AWEZNQCLSA-N 0 2 383.427 3.197 50 0 GGAALN Cc1ccccc1-c1cc(O)c2c(c1)C[N@@H+](Cc1c[nH]nc1C(=O)[O-])CCO2 ZINC000067983368 222171312 /nfs/dbraw/zinc/17/13/12/222171312.db2.gz COZPICWKTZRYCF-UHFFFAOYSA-N 0 2 379.416 3.184 50 0 GGAALN Cc1ccccc1-c1cc(O)c2c(c1)C[N@H+](Cc1c[nH]nc1C(=O)[O-])CCO2 ZINC000067983368 222171314 /nfs/dbraw/zinc/17/13/14/222171314.db2.gz COZPICWKTZRYCF-UHFFFAOYSA-N 0 2 379.416 3.184 50 0 GGAALN Cc1cc2[nH+]cn(-c3cc(C(=O)[O-])cc(S(=O)(=O)N4CCCC4)c3)c2cc1C ZINC000072158079 222213141 /nfs/dbraw/zinc/21/31/41/222213141.db2.gz HRTFZVJDMOLFIE-UHFFFAOYSA-N 0 2 399.472 3.125 50 0 GGAALN Cc1ccc(SCc2ccc(C(=O)N3Cc4[nH]c[nH+]c4C[C@H]3C(=O)[O-])o2)cc1 ZINC000096166387 222395131 /nfs/dbraw/zinc/39/51/31/222395131.db2.gz HNYWOCBSQMDQRP-KRWDZBQOSA-N 0 2 397.456 3.255 50 0 GGAALN Cc1ccc(SCc2ccc(C(=O)N3Cc4[nH+]c[nH]c4C[C@H]3C(=O)[O-])o2)cc1 ZINC000096166387 222395135 /nfs/dbraw/zinc/39/51/35/222395135.db2.gz HNYWOCBSQMDQRP-KRWDZBQOSA-N 0 2 397.456 3.255 50 0 GGAALN CCC(NCCc1ccccc1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000101057489 535226641 /nfs/dbraw/zinc/22/66/41/535226641.db2.gz PNGWIDSVGDZQCQ-VHEBQXMUSA-N 0 2 377.444 3.074 50 0 GGAALN CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc3ccccc3c2)n1 ZINC000000826221 564180831 /nfs/dbraw/zinc/18/08/31/564180831.db2.gz JJWLUBGKRMKXNK-UHFFFAOYSA-N 0 2 376.459 3.203 50 0 GGAALN CCSc1nnc(NS(=O)(=O)c2ccc(Br)cc2)s1 ZINC000000996580 564182673 /nfs/dbraw/zinc/18/26/73/564182673.db2.gz VMFKNTWBBPIGBW-UHFFFAOYSA-N 0 2 380.314 3.213 50 0 GGAALN COc1ccc2nc(NS(=O)(=O)c3ccc(OC)c(OC)c3)sc2c1 ZINC000002735257 564189465 /nfs/dbraw/zinc/18/94/65/564189465.db2.gz CRDFGDAAOHGVGS-UHFFFAOYSA-N 0 2 380.447 3.123 50 0 GGAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccnc1Cl ZINC000002737821 564189686 /nfs/dbraw/zinc/18/96/86/564189686.db2.gz XHMWVORBZCFBSG-UHFFFAOYSA-N 0 2 394.865 3.245 50 0 GGAALN CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(Br)cc2)s1 ZINC000003991810 564200124 /nfs/dbraw/zinc/20/01/24/564200124.db2.gz JFDPJKJDOIBOSV-UHFFFAOYSA-N 0 2 376.301 3.399 50 0 GGAALN CCOc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OC(=O)c1cccs1 ZINC000004556460 564203971 /nfs/dbraw/zinc/20/39/71/564203971.db2.gz JIHHGXRPBUHILB-ABAIWWIYSA-N 0 2 379.459 3.154 50 0 GGAALN CCOc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OC(=O)c1cccs1 ZINC000004556458 564204205 /nfs/dbraw/zinc/20/42/05/564204205.db2.gz JIHHGXRPBUHILB-NHYWBVRUSA-N 0 2 379.459 3.154 50 0 GGAALN O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(Br)s1 ZINC000006352482 564223372 /nfs/dbraw/zinc/22/33/72/564223372.db2.gz 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/nfs/dbraw/zinc/96/46/18/205964618.db2.gz SFEUKLVAHLFRHY-AWEZNQCLSA-N 0 2 378.885 3.134 50 0 GGAALN Cc1nn(-c2nnc(C)c(=O)[nH]2)c(C)c1SCC(=O)Nc1ccc(C)c(C)c1 ZINC000027756629 206016444 /nfs/dbraw/zinc/01/64/44/206016444.db2.gz MJGUNRQPUOMMMV-UHFFFAOYSA-N 0 2 398.492 3.036 50 0 GGAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)OC)CC3)s1 ZINC000096096300 206117586 /nfs/dbraw/zinc/11/75/86/206117586.db2.gz YUPIAZWHNRUOBC-UHFFFAOYSA-N 0 2 380.491 3.236 50 0 GGAALN Cc1ccc(N2C(=O)NC(=O)C(=C(Nc3ccccc3)NC(C)C)C2=O)c(C)c1 ZINC000004916192 206215100 /nfs/dbraw/zinc/21/51/00/206215100.db2.gz ZORULVXLLKUXRV-HNENSFHCSA-N 0 2 392.459 3.208 50 0 GGAALN CC(NNc1cccc2ccccc21)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000005025366 533418188 /nfs/dbraw/zinc/41/81/88/533418188.db2.gz IKCBISIWCHCQQJ-XMHGGMMESA-N 0 2 386.411 3.313 50 0 GGAALN COc1ccccc1N1CCN(Cc2cnc(-c3ccccn3)nc2)[C@@H](C)C1 ZINC000072153115 136167038 /nfs/dbraw/zinc/16/70/38/136167038.db2.gz KJTPYHGOLOOKJY-KRWDZBQOSA-N 0 2 375.476 3.258 50 0 GGAALN Cn1ncc2c1nc(C(C)(C)C)nc2N1CCC[C@H](OCc2ccccn2)C1 ZINC000072151205 136167108 /nfs/dbraw/zinc/16/71/08/136167108.db2.gz UDRLGDOSAWYMHT-INIZCTEOSA-N 0 2 380.496 3.241 50 0 GGAALN O=C([O-])c1cccc(N2CCC3(CC(=O)N(C/C=C/c4ccccc4)C3)CC2)[nH+]1 ZINC000095362203 136178064 /nfs/dbraw/zinc/17/80/64/136178064.db2.gz WHEYDPGMVZAQAQ-VMPITWQZSA-N 0 2 391.471 3.312 50 0 GGAALN COc1ccc(NS(=O)(=O)c2ccc(C)s2)cc1N1CCCCC1=O ZINC000005330220 136194680 /nfs/dbraw/zinc/19/46/80/136194680.db2.gz FAKOFAFZKBAYJA-UHFFFAOYSA-N 0 2 380.491 3.383 50 0 GGAALN O=C1NC(=O)C(=Cc2cc(Br)c(O)c(Br)c2)S1 ZINC000001083085 564183814 /nfs/dbraw/zinc/18/38/14/564183814.db2.gz MFIRMNDQUFKHHE-XVNBXDOJSA-N 0 2 379.029 3.241 50 0 GGAALN CCc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)o1 ZINC000000804352 564180037 /nfs/dbraw/zinc/18/00/37/564180037.db2.gz IUOGNWLTPWLOKJ-UHFFFAOYSA-N 0 2 377.447 3.352 50 0 GGAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)NC1CCCCC1 ZINC000000814483 564181456 /nfs/dbraw/zinc/18/14/56/564181456.db2.gz MDPZTYNUWFEWAM-UHFFFAOYSA-N 0 2 380.495 3.398 50 0 GGAALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(-c2cn3c(n2)SCC3)cc1 ZINC000001032940 564182080 /nfs/dbraw/zinc/18/20/80/564182080.db2.gz JTADUBMGMMLWHV-UHFFFAOYSA-N 0 2 376.463 3.061 50 0 GGAALN CC(=O)NS(=O)(=O)c1cccnc1Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000000987847 564182660 /nfs/dbraw/zinc/18/26/60/564182660.db2.gz OVXQPMKVGPFVBW-UHFFFAOYSA-N 0 2 393.774 3.322 50 0 GGAALN COc1ccc(NS(=O)(=O)c2ccc(Br)s2)c(OC)c1 ZINC000001139699 564183256 /nfs/dbraw/zinc/18/32/56/564183256.db2.gz MRAMCQZDDWPNPC-UHFFFAOYSA-N 0 2 378.269 3.329 50 0 GGAALN O=S(=O)(Nc1ncn(Cc2ccc(Cl)cc2)n1)c1ccc(Cl)cc1 ZINC000002776601 564190314 /nfs/dbraw/zinc/19/03/14/564190314.db2.gz SNHWXIASPIWBAY-UHFFFAOYSA-N 0 2 383.260 3.434 50 0 GGAALN CCn1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3cccs3)cc2)n1 ZINC000002794289 564190820 /nfs/dbraw/zinc/19/08/20/564190820.db2.gz QRDANAINRSTRHI-UHFFFAOYSA-N 0 2 376.463 3.018 50 0 GGAALN CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1 ZINC000004275787 564202315 /nfs/dbraw/zinc/20/23/15/564202315.db2.gz ISNBJLXHBBZKSL-UHFFFAOYSA-N 0 2 375.431 3.496 50 0 in-vitro GGAALN CCc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)s1 ZINC000005329392 564215514 /nfs/dbraw/zinc/21/55/14/564215514.db2.gz JOLBMBIRFZBFEP-UHFFFAOYSA-N 0 2 380.491 3.247 50 0 GGAALN CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(Br)s2)c1 ZINC000005976309 564220411 /nfs/dbraw/zinc/22/04/11/564220411.db2.gz VKXCMCLCXFFDPD-UHFFFAOYSA-N 0 2 375.269 3.270 50 0 GGAALN O=C(CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)Nc1ccc(F)cc1 ZINC000009761968 564254258 /nfs/dbraw/zinc/25/42/58/564254258.db2.gz FLPJANZGDXSUHB-UHFFFAOYSA-N 0 2 399.856 3.321 50 0 GGAALN C[C@H](NC(=O)c1csc(NS(=O)(=O)c2cccs2)n1)c1ccccc1 ZINC000011693221 564264946 /nfs/dbraw/zinc/26/49/46/564264946.db2.gz UTWUULRKTUUBNY-NSHDSACASA-N 0 2 393.515 3.496 50 0 GGAALN COc1ccc(C(=O)CSC2=Nc3ccc(Cl)cc3S(=O)(=O)N2)cc1 ZINC000012361155 564267133 /nfs/dbraw/zinc/26/71/33/564267133.db2.gz DUNHCWNBHPJESB-UHFFFAOYSA-N 0 2 396.877 3.435 50 0 GGAALN O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)NCc1cccs1 ZINC000013850311 564278374 /nfs/dbraw/zinc/27/83/74/564278374.db2.gz TYIVUWJVRZBRQK-UHFFFAOYSA-N 0 2 392.527 3.469 50 0 GGAALN CCc1nc2n(n1)C(=O)C([C@@H](c1ccccc1Cl)N1CCOCC1)S2 ZINC000022854178 564320194 /nfs/dbraw/zinc/32/01/94/564320194.db2.gz PJVPVFBVMWPTGD-CQSZACIVSA-N 0 2 378.885 3.134 50 0 GGAALN O=C1[C@@H]2ON=C(c3ccccc3Cl)C2=C(O)N1c1ccc(F)c(Cl)c1 ZINC000101359348 564915571 /nfs/dbraw/zinc/91/55/71/564915571.db2.gz USLQNDYHEGTRBN-UKRRQHHQSA-N 0 2 379.174 3.425 50 0 GGAALN OC(c1cccs1)=C1[C@H](c2cccs2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000102140590 564925922 /nfs/dbraw/zinc/92/59/22/564925922.db2.gz XMMPUZPGAPNETH-OUJBWJOFSA-N 0 2 392.449 3.078 50 0 GGAALN O=C1[C@H]2ON=C(c3ccc(Cl)cc3Cl)C2=C(O)N1c1ccc(F)cc1 ZINC000103514828 564950451 /nfs/dbraw/zinc/95/04/51/564950451.db2.gz ZLIUAVBWRKFOJP-ZFWWWQNUSA-N 0 2 379.174 3.425 50 0 GGAALN O=C1[C@@H]2ON=C(c3ccc(Cl)cc3Cl)C2=C(O)N1c1ccc(F)cc1 ZINC000103514832 564950682 /nfs/dbraw/zinc/95/06/82/564950682.db2.gz ZLIUAVBWRKFOJP-DZGCQCFKSA-N 0 2 379.174 3.425 50 0 GGAALN Oc1c(I)cc(Cl)c(F)c1I ZINC000306825743 565576535 /nfs/dbraw/zinc/57/65/35/565576535.db2.gz YMGXVCKQWUFUDF-UHFFFAOYSA-N 0 2 398.340 3.394 50 0 GGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)no1 ZINC000000908338 570229448 /nfs/dbraw/zinc/22/94/48/570229448.db2.gz UEUODPFZCNWLHR-UHFFFAOYSA-N 0 2 385.445 3.355 50 0 GGAALN COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000000917340 570229921 /nfs/dbraw/zinc/22/99/21/570229921.db2.gz KPWMGZMMRJFVEC-UHFFFAOYSA-N 0 2 389.458 3.205 50 0 GGAALN O=C1O[C@@H](Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c2ccccc21 ZINC000000987019 570233305 /nfs/dbraw/zinc/23/33/05/570233305.db2.gz TYARHTVRLDOZJF-GOSISDBHSA-N 0 2 381.413 3.164 50 0 GGAALN CC[NH+](CC)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2OC)cc1 ZINC000001050069 570238648 /nfs/dbraw/zinc/23/86/48/570238648.db2.gz GNIPVCARHCMYIL-UHFFFAOYSA-N 0 2 378.450 3.040 50 0 GGAALN CCC(NCc1ccc(F)cc1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000020290565 570251975 /nfs/dbraw/zinc/25/19/75/570251975.db2.gz OONBRPITKAVYGE-ISLYRVAYSA-N 0 2 381.407 3.171 50 0 GGAALN Cc1cc2ncc(C(=O)N3CCC[C@@H](CCc4ccccc4C)C3)c(=O)n2[nH]1 ZINC000102313443 570256632 /nfs/dbraw/zinc/25/66/32/570256632.db2.gz TZCOOMPNBXFYNH-KRWDZBQOSA-N 0 2 378.476 3.124 50 0 GGAALN Cc1cc2ncc(C(=O)N3CCC[C@H](CCc4ccccc4C)C3)c(=O)n2[nH]1 ZINC000102313448 570256663 /nfs/dbraw/zinc/25/66/63/570256663.db2.gz TZCOOMPNBXFYNH-QGZVFWFLSA-N 0 2 378.476 3.124 50 0 GGAALN COc1ccc(-c2cc(=O)n3nc(SCc4ccccc4)[nH]c3n2)cc1OC ZINC000100133417 570266957 /nfs/dbraw/zinc/26/69/57/570266957.db2.gz IKAMBTINPGSUIC-UHFFFAOYSA-N 0 2 394.456 3.394 50 0 GGAALN CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000001770715 570268215 /nfs/dbraw/zinc/26/82/15/570268215.db2.gz REPZSEUIGAYDBG-UHFFFAOYSA-N 0 2 378.454 3.243 50 0 aggregator GGAALN C[NH+]1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(OCc4ccccc4)cc32)CC1 ZINC000020676634 570275025 /nfs/dbraw/zinc/27/50/25/570275025.db2.gz HVHPURIEHYCFRJ-NRFANRHFSA-N 0 2 379.460 3.120 50 0 GGAALN COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1 ZINC000002422048 570286600 /nfs/dbraw/zinc/28/66/00/570286600.db2.gz HTWMUNYCDCOPRL-UHFFFAOYSA-N 0 2 386.477 3.187 50 0 GGAALN CC[C@@H](C)c1c(O)nc(SCC(=O)Nc2nc3ccccc3s2)[nH]c1=O ZINC000002885686 570316541 /nfs/dbraw/zinc/31/65/41/570316541.db2.gz RRRLHEAWNCHEAJ-SECBINFHSA-N 0 2 390.490 3.330 50 0 GGAALN CCc1ccc(NC(=O)CSC2=Nc3ccc(F)cc3S(=O)(=O)N2)cc1 ZINC000004853625 570348413 /nfs/dbraw/zinc/34/84/13/570348413.db2.gz RTDLZBJTUHVFLI-UHFFFAOYSA-N 0 2 393.465 3.230 50 0 GGAALN CCOC(=O)c1nc(-c2ccco2)[nH]c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000033435921 570349548 /nfs/dbraw/zinc/34/95/48/570349548.db2.gz ARTOTHQARMXGAP-UHFFFAOYSA-N 0 2 395.824 3.301 50 0 GGAALN COC(=O)C[C@@H](c1ccccc1)c1c(O)nc2ccc(C(F)(F)F)cn2c1=O ZINC000205979311 570357383 /nfs/dbraw/zinc/35/73/83/570357383.db2.gz LKGATXAEYPJKLE-ZDUSSCGKSA-N 0 2 392.333 3.114 50 0 GGAALN CCC(NCc1ccc(F)cc1)=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000006294058 570472701 /nfs/dbraw/zinc/47/27/01/570472701.db2.gz SFEGRXCYAZYJQE-VLGSPTGOSA-N 0 2 381.407 3.171 50 0 GGAALN CCn1ccc(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CCCCCC4)n1 ZINC000002781356 570514104 /nfs/dbraw/zinc/51/41/04/570514104.db2.gz RVIJBIKFCCWTKP-UHFFFAOYSA-N 0 2 385.493 3.026 50 0 GGAALN CCOc1ccc(OCc2ccc(C(=O)Nn3c(C)cc(C)cc3=O)o2)cc1 ZINC000002790940 570514244 /nfs/dbraw/zinc/51/42/44/570514244.db2.gz TYRFZTPTXKDGOH-UHFFFAOYSA-N 0 2 382.416 3.420 50 0 GGAALN CCOC(=O)c1oc2cc(O)cc(O)c2c(=O)c1-c1ccc(OC)c(OC)c1 ZINC000005644657 570679319 /nfs/dbraw/zinc/67/93/19/570679319.db2.gz WFVZVTCGUDTKRI-UHFFFAOYSA-N 0 2 386.356 3.065 50 0 biogenic GGAALN O=C(Cc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000917532 570725476 /nfs/dbraw/zinc/72/54/76/570725476.db2.gz LEUVSIDIBXDMCP-UHFFFAOYSA-N 0 2 391.449 3.264 50 0 GGAALN O=C1[C@@H]2ON=C(c3ncc(C(F)(F)F)cc3Cl)[C@H]2C(=O)N1c1ccccc1 ZINC000100918476 570780999 /nfs/dbraw/zinc/78/09/99/570780999.db2.gz HFRMRSDLOYOVHX-BXUZGUMPSA-N 0 2 395.724 3.046 50 0 GGAALN O=C1[C@@H]2ON=C(c3ncc(C(F)(F)F)cc3Cl)[C@@H]2C(=O)N1c1ccccc1 ZINC000100918475 570781076 /nfs/dbraw/zinc/78/10/76/570781076.db2.gz HFRMRSDLOYOVHX-SMDDNHRTSA-N 0 2 395.724 3.046 50 0 GGAALN O=C(CSc1nc(O)cc(=O)[nH]1)N1c2ccccc2Sc2ccccc21 ZINC000018068415 570798692 /nfs/dbraw/zinc/79/86/92/570798692.db2.gz NNBPOXQYBFPHQK-UHFFFAOYSA-N 0 2 383.454 3.397 50 0 biogenic GGAALN CCC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc21 ZINC000016837562 570911498 /nfs/dbraw/zinc/91/14/98/570911498.db2.gz RODBVGHFERQEQH-UHFFFAOYSA-N 0 2 380.416 3.455 50 0 GGAALN COc1ccc(NC(=O)c2csc(NS(=O)(=O)c3ccccc3)n2)cc1 ZINC000012628049 570928201 /nfs/dbraw/zinc/92/82/01/570928201.db2.gz ZDDFUJZWXZOLID-UHFFFAOYSA-N 0 2 389.458 3.205 50 0 GGAALN CCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1 ZINC000016777143 570933047 /nfs/dbraw/zinc/93/30/47/570933047.db2.gz HSKLRRTWCXTQFK-UHFFFAOYSA-N 0 2 396.472 3.298 50 0 GGAALN COCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC1=CCCCC1)c2=O ZINC000002812068 570933294 /nfs/dbraw/zinc/93/32/94/570933294.db2.gz SWGRMIHMRXYNLN-UHFFFAOYSA-N 0 2 387.505 3.326 50 0 GGAALN COc1ccccc1NC(=O)CSc1nnc(Cc2ccc(C)cc2)c(=O)[nH]1 ZINC000016806826 570933544 /nfs/dbraw/zinc/93/35/44/570933544.db2.gz XSMMJYAVEIWPNF-UHFFFAOYSA-N 0 2 396.472 3.216 50 0 GGAALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=C1C[C@H](c2cccs2)NN1 ZINC000017029302 570937930 /nfs/dbraw/zinc/93/79/30/570937930.db2.gz QYHOVZLTAWGGDX-QTQPHVRFSA-N 0 2 388.836 3.318 50 0 GGAALN O=c1c2cc(Cc3ccccc3)sc2[nH]c(=S)n1CCN1CCOCC1 ZINC000017079158 570940070 /nfs/dbraw/zinc/94/00/70/570940070.db2.gz BMDLBXKTURYYKV-UHFFFAOYSA-N 0 2 387.530 3.044 50 0 GGAALN CCCc1nnc(NC(=O)C[C@H](NC(=O)C(F)(F)F)c2ccccc2)s1 ZINC000003179103 570955004 /nfs/dbraw/zinc/95/50/04/570955004.db2.gz HYCAYDPMPYLQGT-NSHDSACASA-N 0 2 386.399 3.239 50 0 GGAALN CC[C@@H](C)n1c(=O)c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c(O)[nH]c1=S ZINC000002126294 570958096 /nfs/dbraw/zinc/95/80/96/570958096.db2.gz OSGJRKXNIUBYKE-OQPBUACISA-N 0 2 392.433 3.272 50 0 biogenic GGAALN CCc1[nH+]c(C)ccc1OCC(=O)N1CCC[C@H](c2ccc(C(=O)[O-])cc2)C1 ZINC000095355476 571052039 /nfs/dbraw/zinc/05/20/39/571052039.db2.gz LAKPMJYARJBQFM-SFHVURJKSA-N 0 2 382.460 3.436 50 0 GGAALN Cc1cc(F)c([C@@H](C(=O)[O-])N2CC[NH+](Cc3ccccn3)CC2)cc1Cl ZINC000095355729 571052061 /nfs/dbraw/zinc/05/20/61/571052061.db2.gz LSGBJZHDLSKCGC-SFHVURJKSA-N 0 2 377.847 3.126 50 0 GGAALN O=C([O-])c1ccc([C@@H]2CCCN(C(=O)c3cnc(C[NH+]4CCCC4)s3)C2)cc1 ZINC000095360495 571054877 /nfs/dbraw/zinc/05/48/77/571054877.db2.gz IOYSQFYOHGHFHR-QGZVFWFLSA-N 0 2 399.516 3.457 50 0 GGAALN O=C([O-])[C@H](c1cccc(C(F)(F)F)c1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000095382411 571068619 /nfs/dbraw/zinc/06/86/19/571068619.db2.gz WNPJOUZZIDDWPV-KRWDZBQOSA-N 0 2 379.382 3.044 50 0 GGAALN CCCn1c(=O)c2ccc(C(=O)NCc3ccccc3OC)cc2[nH]c1=S ZINC000003043607 1398325577 /nfs/dbraw/zinc/32/55/77/1398325577.db2.gz XMOXGQXGNOIWSD-UHFFFAOYSA-N 0 2 383.473 3.408 50 0 GGAALN CN1c2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2OCC(C)(C)C1=O ZINC000009165464 1398854501 /nfs/dbraw/zinc/85/45/01/1398854501.db2.gz BQMAUXOFRHVGKV-UHFFFAOYSA-N 0 2 396.415 3.147 50 0 GGAALN O=S(=O)(Nc1ccccc1OC[C@@H]1CCCCO1)c1c[nH]c2ncccc12 ZINC000057124580 1407528071 /nfs/dbraw/zinc/52/80/71/1407528071.db2.gz ZVGIETRHTHQLFT-AWEZNQCLSA-N 0 2 387.461 3.312 50 0 GGAALN CC(NCc1ccccc1Cl)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000005884693 209123993 /nfs/dbraw/zinc/12/39/93/209123993.db2.gz CYSQPEBPKCEJMO-GHRIWEEISA-N 0 2 383.835 3.295 50 0 GGAALN COc1ccc2[nH]cc(CCNc3nnc(Cc4ccc(F)cc4)c(=O)[nH]3)c2c1 ZINC000004818444 209120360 /nfs/dbraw/zinc/12/03/60/209120360.db2.gz WWZUEYZMKRFTFY-UHFFFAOYSA-N 0 2 393.422 3.039 50 0 GGAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCc1c[nH]c3ccccc13)c2=O ZINC000002135934 206249994 /nfs/dbraw/zinc/24/99/94/206249994.db2.gz JHFSJNWXDXCNRW-UHFFFAOYSA-N 0 2 379.441 3.196 50 0 biogenic GGAALN CCN1c2ccc(NS(=O)(=O)c3ccccc3F)cc2OCC(C)(C)C1=O ZINC000009166135 206306657 /nfs/dbraw/zinc/30/66/57/206306657.db2.gz ZJUCCTHYHWAPFB-UHFFFAOYSA-N 0 2 392.452 3.398 50 0 GGAALN CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000000669366 206314848 /nfs/dbraw/zinc/31/48/48/206314848.db2.gz IAUJIYUWHHZTPJ-UHFFFAOYSA-N 0 2 384.461 3.415 50 0 GGAALN O=S(=O)(Nc1cccnc1)c1cc(Br)ccc1Br ZINC000000781589 206320817 /nfs/dbraw/zinc/32/08/17/206320817.db2.gz DAHZBCLQFXSATN-UHFFFAOYSA-N 0 2 392.072 3.407 50 0 GGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NC3CCCCC3)cc2)no1 ZINC000000814481 206324119 /nfs/dbraw/zinc/32/41/19/206324119.db2.gz QAEQJUSQLPWAFM-UHFFFAOYSA-N 0 2 378.454 3.238 50 0 GGAALN O=C(/C=C/c1ccco1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000824058 206325434 /nfs/dbraw/zinc/32/54/34/206325434.db2.gz ATMMCTWXCIUMBT-VMPITWQZSA-N 0 2 375.431 3.189 50 0 GGAALN Cn1nc(-c2ccc(Cl)cc2)cc1NS(=O)(=O)c1cccc2nonc21 ZINC000001033894 206343667 /nfs/dbraw/zinc/34/36/67/206343667.db2.gz AXROMLFQENPFAN-UHFFFAOYSA-N 0 2 389.824 3.078 50 0 GGAALN O=S(=O)(Nc1ccccn1)c1cc(Br)ccc1Br ZINC000001102558 206352688 /nfs/dbraw/zinc/35/26/88/206352688.db2.gz YWXSQZLRZAVHQO-UHFFFAOYSA-N 0 2 392.072 3.407 50 0 GGAALN O=C(Nc1cccc(Br)c1)c1c(O)n2c3c(cccc3c1=O)CC2 ZINC000001300831 206371769 /nfs/dbraw/zinc/37/17/69/206371769.db2.gz XQVTXOFWSKWQCC-UHFFFAOYSA-N 0 2 385.217 3.278 50 0 GGAALN O=C(Cc1csc(NS(=O)(=O)c2ccccc2)n1)Nc1ccc(F)cc1 ZINC000009828708 206373582 /nfs/dbraw/zinc/37/35/82/206373582.db2.gz USGOVGNKFUZXLY-UHFFFAOYSA-N 0 2 391.449 3.264 50 0 GGAALN O=C(CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)Nc1ccccc1F ZINC000009761966 206376762 /nfs/dbraw/zinc/37/67/62/206376762.db2.gz REHFIDMABBGTCW-UHFFFAOYSA-N 0 2 399.856 3.321 50 0 GGAALN O=C(O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)c2cc3c(cc21)OCO3)c1cccs1 ZINC000001399355 206378223 /nfs/dbraw/zinc/37/82/23/206378223.db2.gz LFDFBEIBQHLALV-GHMZBOCLSA-N 0 2 399.346 3.498 50 0 GGAALN O=C(O[C@H]1C[C@@H](NC(=O)C(F)(F)F)c2cc3c(cc21)OCO3)c1cccs1 ZINC000001399354 206378508 /nfs/dbraw/zinc/37/85/08/206378508.db2.gz LFDFBEIBQHLALV-MNOVXSKESA-N 0 2 399.346 3.498 50 0 GGAALN CCOC(=O)c1c(C)c(C)sc1NS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000001425988 206380768 /nfs/dbraw/zinc/38/07/68/206380768.db2.gz ATWMSOBEBPGPNI-UHFFFAOYSA-N 0 2 397.474 3.114 50 0 GGAALN Cc1nn(-c2ccccc2)c2c1cc1c(=O)[nH]c(=O)nc-1n2-c1cc(C)ccc1C ZINC000002249892 206403937 /nfs/dbraw/zinc/40/39/37/206403937.db2.gz IPDLMSGRJCOZTM-UHFFFAOYSA-N 0 2 397.438 3.290 50 0 GGAALN O=C(Cc1ccccc1F)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000003561068 206488364 /nfs/dbraw/zinc/48/83/64/206488364.db2.gz NBGMTSPNNRMMGM-UHFFFAOYSA-N 0 2 391.449 3.264 50 0 GGAALN CCOc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccc(F)cc1 ZINC000004571989 206530900 /nfs/dbraw/zinc/53/09/00/206530900.db2.gz BMVFXTDMANIICE-WMLDXEAASA-N 0 2 391.420 3.232 50 0 GGAALN COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)cc3)[nH]c2=O)cc1 ZINC000016777007 207078134 /nfs/dbraw/zinc/07/81/34/207078134.db2.gz UISBSCBXUJIXED-UHFFFAOYSA-N 0 2 396.472 3.216 50 0 GGAALN CC[C@H](C)c1c(O)nc(SCC(=O)Nc2nc3ccccc3s2)[nH]c1=O ZINC000016662336 207075512 /nfs/dbraw/zinc/07/55/12/207075512.db2.gz RRRLHEAWNCHEAJ-VIFPVBQESA-N 0 2 390.490 3.330 50 0 GGAALN COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2ON=C(c3ccc(F)cc3)C2=C1O ZINC000015999262 207070201 /nfs/dbraw/zinc/07/02/01/207070201.db2.gz VRERUZFCPFTSHT-NVXWUHKLSA-N 0 2 388.782 3.089 50 0 GGAALN FC(F)(F)c1n[nH]c(SC/C=C/CSc2n[nH]c(C(F)(F)F)n2)n1 ZINC000017117984 207084894 /nfs/dbraw/zinc/08/48/94/207084894.db2.gz MINRFGSAWRGIAN-OWOJBTEDSA-N 0 2 390.338 3.401 50 0 GGAALN COc1ccc(NC(=O)CSc2nnc(Cc3ccc(C)cc3)c(=O)[nH]2)cc1 ZINC000016806830 207078937 /nfs/dbraw/zinc/07/89/37/207078937.db2.gz KODDLFXYNGKUOG-UHFFFAOYSA-N 0 2 396.472 3.216 50 0 GGAALN CCC(Nc1cccc(F)c1)=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000016956052 207079829 /nfs/dbraw/zinc/07/98/29/207079829.db2.gz QRKUNTCVHAKKMC-WUKNDPDISA-N 0 2 383.379 3.193 50 0 GGAALN COc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccccc3)c2C)c(OC)c1 ZINC000017079110 207083855 /nfs/dbraw/zinc/08/38/55/207083855.db2.gz QELXUXKLNGYIRC-UHFFFAOYSA-N 0 2 387.461 3.307 50 0 GGAALN Cc1ccccc1-n1c(O)c(Cc2c(Cl)cccc2Cl)c(=O)[nH]c1=O ZINC000018220051 207096665 /nfs/dbraw/zinc/09/66/65/207096665.db2.gz BITOFCODWBHKHG-UHFFFAOYSA-N 0 2 377.227 3.437 50 0 GGAALN O=C([O-])COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000019364230 207118001 /nfs/dbraw/zinc/11/80/01/207118001.db2.gz ZKLPARSLTMPFCP-OAQYLSRUSA-N 0 2 388.895 3.148 50 0 fda GGAALN O=C([O-])COCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000019364229 207118223 /nfs/dbraw/zinc/11/82/23/207118223.db2.gz ZKLPARSLTMPFCP-NRFANRHFSA-N 0 2 388.895 3.148 50 0 fda GGAALN CC(=O)NC([N-]c1ccc(Br)c[nH+]1)(C(F)(F)F)C(F)(F)F ZINC000019944200 207172642 /nfs/dbraw/zinc/17/26/42/207172642.db2.gz NIJKDGIWOKKMOQ-UHFFFAOYSA-N 0 2 380.086 3.213 50 0 GGAALN CC(=O)NC(Nc1ccc(Br)cn1)(C(F)(F)F)C(F)(F)F ZINC000019944200 207172647 /nfs/dbraw/zinc/17/26/47/207172647.db2.gz NIJKDGIWOKKMOQ-UHFFFAOYSA-N 0 2 380.086 3.213 50 0 GGAALN Cc1c(OCC(F)(F)F)ccnc1CS(=O)(=O)c1nc2ccccc2[nH]1 ZINC000021981235 207244617 /nfs/dbraw/zinc/24/46/17/207244617.db2.gz TVMJMCGRSSSSDJ-UHFFFAOYSA-N 0 2 385.367 3.181 50 0 endogenous,world GGAALN Cc1[nH+]c2ccccn2c1CC(=O)N1CCC[C@@H](c2cccc(C(=O)[O-])c2)C1 ZINC000095352541 208157122 /nfs/dbraw/zinc/15/71/22/208157122.db2.gz PQZPHLFHJKHFJX-GOSISDBHSA-N 0 2 377.444 3.290 50 0 GGAALN CNc1ccc([C@@H](c2cc(OC)c(OC)c(OC)c2)C2C(=O)COC2=O)cc1 ZINC000100251673 208375021 /nfs/dbraw/zinc/37/50/21/208375021.db2.gz JZHJLZSLPYLQDG-SFHVURJKSA-N 0 2 385.416 3.255 50 0 GGAALN Cc1ccccc1-n1c(O)c(Cc2ccc(Cl)cc2Cl)c(=O)[nH]c1=O ZINC000101448935 208393662 /nfs/dbraw/zinc/39/36/62/208393662.db2.gz FFLDYGOBLQIEFQ-UHFFFAOYSA-N 0 2 377.227 3.437 50 0 GGAALN Cc1noc(C)c1S(=O)(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1 ZINC000043939715 208441445 /nfs/dbraw/zinc/44/14/45/208441445.db2.gz RSYRHSHCQDCVBR-UHFFFAOYSA-N 0 2 376.463 3.061 50 0 GGAALN COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Br)s2)c1 ZINC000000665716 208706645 /nfs/dbraw/zinc/70/66/45/208706645.db2.gz ADNJBNOJDQOYGW-UHFFFAOYSA-N 0 2 390.280 3.406 50 0 GGAALN CC[C@@H](C(=O)NC(C)(C)c1n[nH]c(=N)s1)n1cc(C(C)=O)c2ccccc21 ZINC000426387633 529280929 /nfs/dbraw/zinc/28/09/29/529280929.db2.gz KSZMKJQNIRGDKC-AWEZNQCLSA-N 0 2 385.493 3.111 50 0 GGAALN Cc1cc(C)n(-c2cc(C)nc(NS(=O)(=O)c3ccccc3Cl)n2)n1 ZINC000000754037 564180279 /nfs/dbraw/zinc/18/02/79/564180279.db2.gz MFCURADKGSBPJV-UHFFFAOYSA-N 0 2 377.857 3.042 50 0 GGAALN COC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1C ZINC000001143982 564183574 /nfs/dbraw/zinc/18/35/74/564183574.db2.gz VOCHBNVTYZVXBR-UHFFFAOYSA-N 0 2 390.280 3.406 50 0 GGAALN COc1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1OC ZINC000001119624 564183806 /nfs/dbraw/zinc/18/38/06/564183806.db2.gz NIKCFAKJZUPTHQ-UHFFFAOYSA-N 0 2 378.269 3.329 50 0 GGAALN O=S(=O)(Nc1ncn(Cc2ccccc2Cl)n1)c1ccc(Cl)cc1 ZINC000002777866 564190625 /nfs/dbraw/zinc/19/06/25/564190625.db2.gz HMZZSCSGMJNPQY-UHFFFAOYSA-N 0 2 383.260 3.434 50 0 GGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)s3)cc2)no1 ZINC000004750010 564206113 /nfs/dbraw/zinc/20/61/13/564206113.db2.gz QOLLJYJXMZIYEX-UHFFFAOYSA-N 0 2 377.447 3.406 50 0 GGAALN O=C(CSC1=Nc2ccc(F)cc2S(=O)(=O)N1)Nc1cccc(Cl)c1 ZINC000004853637 564208707 /nfs/dbraw/zinc/20/87/07/564208707.db2.gz MOHNVTZQMUAGNT-UHFFFAOYSA-N 0 2 399.856 3.321 50 0 GGAALN Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NCc1cccs1 ZINC000008977749 564251664 /nfs/dbraw/zinc/25/16/64/564251664.db2.gz AHDHUPXPJJEYRO-UHFFFAOYSA-N 0 2 393.515 3.244 50 0 GGAALN COc1ccccc1Cc1nnc(NS(=O)(=O)Cc2ccccc2)s1 ZINC000009096314 564252095 /nfs/dbraw/zinc/25/20/95/564252095.db2.gz LMKIBHHWNNIKEU-UHFFFAOYSA-N 0 2 375.475 3.079 50 0 GGAALN O=C(Nc1ccc(F)cc1)c1csc(NS(=O)(=O)c2cccs2)n1 ZINC000012627868 564269275 /nfs/dbraw/zinc/26/92/75/564269275.db2.gz DLTNUKPENWGZQV-UHFFFAOYSA-N 0 2 383.451 3.397 50 0 GGAALN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3ccno3)cs2)cc1 ZINC000044901412 564474786 /nfs/dbraw/zinc/47/47/86/564474786.db2.gz BTQISOPCUROAIN-UHFFFAOYSA-N 0 2 378.431 3.381 50 0 GGAALN COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1F ZINC000068740858 564825344 /nfs/dbraw/zinc/82/53/44/564825344.db2.gz ZYDPNIBOISBZSV-UHFFFAOYSA-N 0 2 388.214 3.176 50 0 GGAALN Cc1cccc(SC2CCN(C(=O)N[C@@H](C)c3n[nH]c(=N)s3)CC2)c1 ZINC000584887944 567077368 /nfs/dbraw/zinc/07/73/68/567077368.db2.gz MNMPQLLOHZIQOR-LBPRGKRZSA-N 0 2 377.539 3.286 50 0 GGAALN Cc1cccc(SC2CCN(C(=O)N[C@H](C)c3n[nH]c(=N)s3)CC2)c1 ZINC000584887943 567077600 /nfs/dbraw/zinc/07/76/00/567077600.db2.gz MNMPQLLOHZIQOR-GFCCVEGCSA-N 0 2 377.539 3.286 50 0 GGAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C)cc3s2)cc1NC(C)=O ZINC000011615556 570236375 /nfs/dbraw/zinc/23/63/75/570236375.db2.gz NTPZUUAODABFEL-UHFFFAOYSA-N 0 2 391.474 3.373 50 0 GGAALN Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)Nc1ccccc1 ZINC000001158644 570251041 /nfs/dbraw/zinc/25/10/41/570251041.db2.gz IJQAWDODSHAPAQ-UHFFFAOYSA-N 0 2 388.474 3.318 50 0 GGAALN O=C([O-])c1cccc([C@H]2CCCN(C(=O)CC3=CSC4=[NH+]CCCN34)C2)c1 ZINC000102855315 570293196 /nfs/dbraw/zinc/29/31/96/570293196.db2.gz WIUIUISDOBWUAZ-INIZCTEOSA-N 0 2 385.489 3.131 50 0 GGAALN CC(C)(C)OC(=O)N1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccc(Cl)cc32)CC1 ZINC000012321802 570313899 /nfs/dbraw/zinc/31/38/99/570313899.db2.gz YKBLBARZMLMQOU-INIZCTEOSA-N 0 2 393.871 3.500 50 0 GGAALN COc1ccc(/C=C\C(=O)Oc2ccc([C@@H]3[NH2+][C@H](C(=O)[O-])CS3)cc2)cc1 ZINC000004554651 570383978 /nfs/dbraw/zinc/38/39/78/570383978.db2.gz OQTROSVEURESEK-XTURWGSZSA-N 0 2 385.441 3.102 50 0 GGAALN COc1ccc(/C=C\C(=O)Oc2ccc([C@@H]3[NH2+][C@@H](C(=O)[O-])CS3)cc2)cc1 ZINC000004554653 570384132 /nfs/dbraw/zinc/38/41/32/570384132.db2.gz OQTROSVEURESEK-POBYMTSZSA-N 0 2 385.441 3.102 50 0 GGAALN COc1ccc(Cl)cc1C[NH2+]c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000004703571 570395725 /nfs/dbraw/zinc/39/57/25/570395725.db2.gz OUZKQCSXNXDNOE-UHFFFAOYSA-N 0 2 376.840 3.496 50 0 GGAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NC[C@@H]2CCCO2)cc1 ZINC000005017267 570397001 /nfs/dbraw/zinc/39/70/01/570397001.db2.gz JUEPKUHJQUGKCT-HNNXBMFYSA-N 0 2 398.488 3.330 50 0 GGAALN Cc1nnc2ccc(-c3cccc(NS(=O)(=O)c4ccccc4F)c3)nn12 ZINC000005150922 570428494 /nfs/dbraw/zinc/42/84/94/570428494.db2.gz ZCKRSOOHKYWMIA-UHFFFAOYSA-N 0 2 383.408 3.040 50 0 GGAALN C[C@@H]1c2cc(NS(=O)(=O)c3cc(F)ccc3F)cc3c2N(CCC3)C1=O ZINC000005153765 570429435 /nfs/dbraw/zinc/42/94/35/570429435.db2.gz ROOMJEYLWYIKBD-SNVBAGLBSA-N 0 2 378.400 3.162 50 0 GGAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccc2OCc2ccccc2)cc1 ZINC000005481061 570441670 /nfs/dbraw/zinc/44/16/70/570441670.db2.gz FLFHBEVIFZBTSG-UHFFFAOYSA-N 0 2 397.456 3.420 50 0 GGAALN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1)c1ccccc1 ZINC000002800870 570516869 /nfs/dbraw/zinc/51/68/69/570516869.db2.gz CIKFTDUDMIKARE-UHFFFAOYSA-N 0 2 388.836 3.183 50 0 GGAALN CCn1cc(S(=O)(=O)Nc2c(C)nn(Cc3cccc(C)c3)c2C)c(C)n1 ZINC000002792159 570517811 /nfs/dbraw/zinc/51/78/11/570517811.db2.gz VOCSNAJVEADKTJ-UHFFFAOYSA-N 0 2 387.509 3.182 50 0 GGAALN COc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)cc1 ZINC000036359983 570642618 /nfs/dbraw/zinc/64/26/18/570642618.db2.gz VNMHVHYYTRKTKZ-UHFFFAOYSA-N 0 2 375.425 3.438 50 0 GGAALN CC(=O)c1sc(=NC(=O)c2cnc3c(cccc3C(F)(F)F)c2O)[nH]c1C ZINC000012421868 570672620 /nfs/dbraw/zinc/67/26/20/570672620.db2.gz JZIRROPPEAHODR-UHFFFAOYSA-N 0 2 395.362 3.189 50 0 GGAALN O=C(NC1CC1)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 ZINC000013691063 570775816 /nfs/dbraw/zinc/77/58/16/570775816.db2.gz SBMBYCQYVZCFNH-UHFFFAOYSA-N 0 2 391.449 3.128 50 0 GGAALN COc1cccc(-c2cn[nH]c2C2CCN(C(=O)c3ccc(O)cn3)CC2)c1 ZINC000067433088 570779404 /nfs/dbraw/zinc/77/94/04/570779404.db2.gz YYNSVLDIIJEPBG-UHFFFAOYSA-N 0 2 378.432 3.206 50 0 GGAALN C[C@@H](CCc1ccco1)NC(=O)c1ccc2nc(NS(C)(=O)=O)sc2c1 ZINC000013731025 570783163 /nfs/dbraw/zinc/78/31/63/570783163.db2.gz REKQQIDJWQIXMA-NSHDSACASA-N 0 2 393.490 3.012 50 0 GGAALN CCOC(=O)c1[nH]c2ccc(OC)cc2c1NS(=O)(=O)c1ccc(F)cc1 ZINC000005683999 570808146 /nfs/dbraw/zinc/80/81/46/570808146.db2.gz QQHIIBRGXSCHKK-UHFFFAOYSA-N 0 2 392.408 3.293 50 0 GGAALN CC[C@H](C)n1c(=O)c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c(O)[nH]c1=S ZINC000002126295 570834928 /nfs/dbraw/zinc/83/49/28/570834928.db2.gz OSGJRKXNIUBYKE-SDBXPKJASA-N 0 2 392.433 3.272 50 0 biogenic GGAALN Cc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000103212180 570879695 /nfs/dbraw/zinc/87/96/95/570879695.db2.gz DRDQTRIMAZCCRT-DVOMOZLQSA-N 0 2 384.379 3.160 50 0 GGAALN O=C(CCc1csc(NS(=O)(=O)c2ccccc2)n1)NC1CCCCC1 ZINC000016848383 570914289 /nfs/dbraw/zinc/91/42/89/570914289.db2.gz QDIRAEVGWHPAHZ-UHFFFAOYSA-N 0 2 393.534 3.325 50 0 GGAALN Cc1nc2n(n1)C(=O)C([C@H](c1ccc(F)c(F)c1)N1C[C@@H](C)O[C@@H](C)C1)S2 ZINC000017144189 570928546 /nfs/dbraw/zinc/92/85/46/570928546.db2.gz KBGHXNMBHPWURM-WMFXKJRFSA-N 0 2 394.447 3.282 50 0 GGAALN Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)NCc1ccc(F)cc1 ZINC000004742951 570956857 /nfs/dbraw/zinc/95/68/57/570956857.db2.gz QWRMCSJBFLOFLG-UHFFFAOYSA-N 0 2 375.783 3.458 50 0 GGAALN CC[C@@H](C)n1c(=O)c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c(O)[nH]c1=S ZINC000002126291 570957942 /nfs/dbraw/zinc/95/79/42/570957942.db2.gz OSGJRKXNIUBYKE-AMIZOPFISA-N 0 2 392.433 3.272 50 0 biogenic GGAALN CCOc1ccc(NC(C)=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000009244371 1398855654 /nfs/dbraw/zinc/85/56/54/1398855654.db2.gz CNZNMDKGGWKQRK-JXAWBTAJSA-N 0 2 379.416 3.363 50 0 GGAALN CCC(Nc1ccc(F)cc1)=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000017207801 210207753 /nfs/dbraw/zinc/20/77/53/210207753.db2.gz GBVIXUYWMCQGMU-WUKNDPDISA-N 0 2 383.379 3.193 50 0 GGAALN COc1ccc(N2C(=O)NC(=O)C(=C(C)Nc3ccc4c(c3)CCC4)C2=O)cc1 ZINC000017207477 210207830 /nfs/dbraw/zinc/20/78/30/210207830.db2.gz NGQIELHBMVBRHJ-CPNJWEJPSA-N 0 2 391.427 3.153 50 0 GGAALN O=C(Nn1c(=O)c2cc(Cc3ccccc3)sc2[nH]c1=S)c1ccccn1 ZINC000017080619 210204142 /nfs/dbraw/zinc/20/41/42/210204142.db2.gz PGBJCCAZQZHHLX-UHFFFAOYSA-N 0 2 394.481 3.490 50 0 GGAALN COc1ccc(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)c(OC)c1 ZINC000017079176 210202524 /nfs/dbraw/zinc/20/25/24/210202524.db2.gz XHTATRPDMIXTKF-UHFFFAOYSA-N 0 2 387.841 3.175 50 0 GGAALN O=c1c2c([nH]c(=S)n1CCN1CCOCC1)sc1c2CCCCCC1 ZINC000017077641 210201113 /nfs/dbraw/zinc/20/11/13/210201113.db2.gz GUPDWXDHYLTAIT-UHFFFAOYSA-N 0 2 379.551 3.112 50 0 GGAALN COc1cc(NS(=O)(=O)c2cc(F)ccc2OC)c(OC)cc1Cl ZINC000002882171 209395318 /nfs/dbraw/zinc/39/53/18/209395318.db2.gz JLRCYIIBDXYVAT-UHFFFAOYSA-N 0 2 375.805 3.306 50 0 GGAALN Cc1n[nH]c(C)c1S(=O)(=O)Nc1c(C)nn(Cc2ccc(Cl)cc2)c1C ZINC000002804562 209388699 /nfs/dbraw/zinc/38/86/99/209388699.db2.gz NAMKXUAXZPOKAO-UHFFFAOYSA-N 0 2 393.900 3.342 50 0 GGAALN Cc1ccc(S(=O)(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)cc1 ZINC000002781078 209383956 /nfs/dbraw/zinc/38/39/56/209383956.db2.gz WNSDVZJWEIWOPX-UHFFFAOYSA-N 0 2 380.832 3.228 50 0 GGAALN O=S(=O)(Nc1ncn(Cc2cccc(F)c2)n1)c1ccc2ccccc2c1 ZINC000002775156 209383380 /nfs/dbraw/zinc/38/33/80/209383380.db2.gz OEIYLYBELJMHFO-UHFFFAOYSA-N 0 2 382.420 3.420 50 0 GGAALN COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1 ZINC000002603928 209371741 /nfs/dbraw/zinc/37/17/41/209371741.db2.gz MBGBCCLPAZTXNO-UHFFFAOYSA-N 0 2 390.440 3.018 50 0 GGAALN CCOc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OC ZINC000002365459 209358573 /nfs/dbraw/zinc/35/85/73/209358573.db2.gz FNJBPTWDOLVMDZ-UHFFFAOYSA-N 0 2 386.448 3.241 50 0 GGAALN Cc1ccccc1OCc1nc2ccccc2c(=O)n1NC(=O)c1ccco1 ZINC000002337805 209357427 /nfs/dbraw/zinc/35/74/27/209357427.db2.gz WHKWPKMESRYTPV-UHFFFAOYSA-N 0 2 375.384 3.261 50 0 GGAALN CCCCCCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000002275954 209353780 /nfs/dbraw/zinc/35/37/80/209353780.db2.gz MSYMCKKOULUOPV-UHFFFAOYSA-N 0 2 389.471 3.171 50 0 GGAALN Cc1nn(-c2ccccc2)c2c1cc1c(=O)[nH]c(=O)nc-1n2-c1cccc(C)c1C ZINC000002256729 209353059 /nfs/dbraw/zinc/35/30/59/209353059.db2.gz TWCMMDYFHNLAHJ-UHFFFAOYSA-N 0 2 397.438 3.290 50 0 aggregator GGAALN COC(=O)c1[nH]c2ccc(F)cc2c1NS(=O)(=O)c1ccc(F)c(C)c1 ZINC000002196506 209349968 /nfs/dbraw/zinc/34/99/68/209349968.db2.gz OARHZVIRWWHQCE-UHFFFAOYSA-N 0 2 380.372 3.342 50 0 GGAALN O=S(=O)(Nc1nnc(C(F)(F)F)s1)c1cccc(C(F)(F)F)c1 ZINC000001400927 209326136 /nfs/dbraw/zinc/32/61/36/209326136.db2.gz JIEQGKOXHGRTFO-UHFFFAOYSA-N 0 2 377.291 3.377 50 0 GGAALN CCOC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000001146928 209306532 /nfs/dbraw/zinc/30/65/32/209306532.db2.gz CQTRTEGNXTVKEE-YHYXMXQVSA-N 0 2 376.217 3.298 50 0 GGAALN COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Cl)cn1 ZINC000000863566 209272752 /nfs/dbraw/zinc/27/27/52/209272752.db2.gz SVLACVXPOZUJCJ-UHFFFAOYSA-N 0 2 377.647 3.307 50 0 GGAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)c(F)c1 ZINC000000796098 209266558 /nfs/dbraw/zinc/26/65/58/209266558.db2.gz CIQUIPLBXFWBPQ-UHFFFAOYSA-N 0 2 395.412 3.474 50 0 GGAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1F ZINC000000704420 209260273 /nfs/dbraw/zinc/26/02/73/209260273.db2.gz YCNXAHKLHTZJIF-UHFFFAOYSA-N 0 2 377.422 3.335 50 0 GGAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)c1 ZINC000000644531 209254207 /nfs/dbraw/zinc/25/42/07/209254207.db2.gz UKCZYLVLWMRZNO-UHFFFAOYSA-N 0 2 387.841 3.175 50 0 GGAALN CCN1c2cc(NS(=O)(=O)c3ccccc3F)ccc2OCC(C)(C)C1=O ZINC000009170466 209250396 /nfs/dbraw/zinc/25/03/96/209250396.db2.gz MWPVCFXSKQYHNF-UHFFFAOYSA-N 0 2 392.452 3.398 50 0 GGAALN CC(NCc1cccc(C)c1)=C1C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O ZINC000006382700 212069949 /nfs/dbraw/zinc/06/99/49/212069949.db2.gz SSKKZRKOBPTOJA-KNTRCKAVSA-N 0 2 377.444 3.258 50 0 GGAALN CC(NCc1cccc(C)c1)=C1C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000005885286 212066993 /nfs/dbraw/zinc/06/69/93/212066993.db2.gz ALZDZSLTEBEARB-GHRIWEEISA-N 0 2 383.835 3.295 50 0 GGAALN CC(NCc1ccc(F)cc1)=C1C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O ZINC000005800582 212066697 /nfs/dbraw/zinc/06/66/97/212066697.db2.gz MJFHZZFYVRMPDP-NBVRZTHBSA-N 0 2 381.407 3.089 50 0 GGAALN O=C1N=C2OC(c3ccccc3)=C[C@H](c3ccc(Br)cc3)C2C(=O)N1 ZINC000003073123 212063579 /nfs/dbraw/zinc/06/35/79/212063579.db2.gz DUZUGRDLKFPXLH-CQSZACIVSA-N 0 2 397.228 3.391 50 0 GGAALN O=C1N=C2OC(c3ccccc3)=C[C@@H](c3ccc(Br)cc3)C2C(=O)N1 ZINC000003073122 212063807 /nfs/dbraw/zinc/06/38/07/212063807.db2.gz DUZUGRDLKFPXLH-AWEZNQCLSA-N 0 2 397.228 3.391 50 0 GGAALN Cc1nc2n(n1)C(=O)C([C@@H](c1cccc(Cl)c1F)N1CCOCC1)S2 ZINC000218480989 211761260 /nfs/dbraw/zinc/76/12/60/211761260.db2.gz QPJZCGOSIKHHIK-CYBMUJFWSA-N 0 2 382.848 3.019 50 0 GGAALN CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000006480576 211624732 /nfs/dbraw/zinc/62/47/32/211624732.db2.gz WZOGFZOFQSYJHY-UHFFFAOYSA-N 0 2 390.280 3.488 50 0 GGAALN O=C1[C@H]2ON=C(c3ccccc3Cl)C2=C(O)N1c1ccc(F)c(Cl)c1 ZINC000101359352 211398485 /nfs/dbraw/zinc/39/84/85/211398485.db2.gz USLQNDYHEGTRBN-ZFWWWQNUSA-N 0 2 379.174 3.425 50 0 GGAALN Cc1[nH+]c2ccccn2c1CC(=O)N1CCC[C@H](c2cccc(C(=O)[O-])c2)C1 ZINC000095352540 211221765 /nfs/dbraw/zinc/22/17/65/211221765.db2.gz PQZPHLFHJKHFJX-SFHVURJKSA-N 0 2 377.444 3.290 50 0 GGAALN O=C([O-])CCc1cc2n(n1)CCC[N@H+](Cc1ccc([C@@H]3CCCO3)s1)C2 ZINC000095383125 211234823 /nfs/dbraw/zinc/23/48/23/211234823.db2.gz JMHBEAALROKILD-KRWDZBQOSA-N 0 2 375.494 3.219 50 0 GGAALN O=C([O-])CCc1cc2n(n1)CCC[N@@H+](Cc1ccc([C@@H]3CCCO3)s1)C2 ZINC000095383125 211234829 /nfs/dbraw/zinc/23/48/29/211234829.db2.gz JMHBEAALROKILD-KRWDZBQOSA-N 0 2 375.494 3.219 50 0 GGAALN CCc1[nH+]c(C)ccc1OCC(=O)N1CCC[C@H](c2cccc(C(=O)[O-])c2)C1 ZINC000095379267 211233252 /nfs/dbraw/zinc/23/32/52/211233252.db2.gz FONHNKRIEFXQLX-SFHVURJKSA-N 0 2 382.460 3.436 50 0 GGAALN O=C([O-])[C@@H](c1cccc(C(F)(F)F)c1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000095382412 211231627 /nfs/dbraw/zinc/23/16/27/211231627.db2.gz WNPJOUZZIDDWPV-QGZVFWFLSA-N 0 2 379.382 3.044 50 0 GGAALN Cc1ccc(C)c2c(=O)cc(CN(C)Cc3nc(=O)c4sccc4[nH]3)[nH]c12 ZINC000091616467 211199061 /nfs/dbraw/zinc/19/90/61/211199061.db2.gz WEUDXEZPXVEOID-UHFFFAOYSA-N 0 2 380.473 3.075 50 0 GGAALN CCCn1ccnc1C[NH+]1CCC(Oc2ccc(Cl)cc2)(C(=O)[O-])CC1 ZINC000077337139 211131091 /nfs/dbraw/zinc/13/10/91/211131091.db2.gz YTNKKDUGOVLRHH-UHFFFAOYSA-N 0 2 377.872 3.445 50 0 GGAALN CCOc1cc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)ncn1 ZINC000077100988 210747925 /nfs/dbraw/zinc/74/79/25/210747925.db2.gz YKAZTTIADVSVPW-UHFFFAOYSA-N 0 2 381.763 3.348 50 0 GGAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccc(C(C)=O)cc3)nn1C)C2 ZINC000032071950 210569437 /nfs/dbraw/zinc/56/94/37/210569437.db2.gz VRKIRFYYPWDGHD-UHFFFAOYSA-N 0 2 391.427 3.463 50 0 GGAALN CC(C)(C)OC(=O)N1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cccc(Cl)c32)CC1 ZINC000020739185 210359293 /nfs/dbraw/zinc/35/92/93/210359293.db2.gz LWOXMCSZKXIAMS-MRXNPFEDSA-N 0 2 393.871 3.500 50 0 GGAALN CCOC(=O)c1c(NC(=S)OCC)sc2c1CCN(C(=O)OCC)C2 ZINC000019897423 210306297 /nfs/dbraw/zinc/30/62/97/210306297.db2.gz DBNBNUZUTNPFMA-UHFFFAOYSA-N 0 2 386.495 3.173 50 0 GGAALN CCCCNC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000009828498 221092331 /nfs/dbraw/zinc/09/23/31/221092331.db2.gz DNJNVAUDDWUGDQ-UHFFFAOYSA-N 0 2 387.914 3.056 50 0 GGAALN CC[C@@H](C)NC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000009828500 221092358 /nfs/dbraw/zinc/09/23/58/221092358.db2.gz VKHNWPPFTPSZTR-SNVBAGLBSA-N 0 2 387.914 3.055 50 0 GGAALN 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Cc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1 ZINC000017080968 221378606 /nfs/dbraw/zinc/37/86/06/221378606.db2.gz NHDYQMZWPGPGNP-UHFFFAOYSA-N 0 2 396.394 3.454 50 0 GGAALN COc1cccc(N2CCN(Cc3cn(-c4ccccc4)nn3)CC2(C)C)c1 ZINC000072156804 136166999 /nfs/dbraw/zinc/16/69/99/136166999.db2.gz ADPFSFMQFAOKRC-UHFFFAOYSA-N 0 2 377.492 3.377 50 0 GGAALN COc1cc(NS(=O)(=O)c2ccc(C)s2)ccc1N1CCCCC1=O ZINC000005329954 136194763 /nfs/dbraw/zinc/19/47/63/136194763.db2.gz HIMSZELTYJPLJY-UHFFFAOYSA-N 0 2 380.491 3.383 50 0 GGAALN CCCN1C(=O)CCc2cc(NS(=O)(=O)c3cc(F)ccc3F)ccc21 ZINC000008840539 136195707 /nfs/dbraw/zinc/19/57/07/136195707.db2.gz GYQPIUOVFQRJCR-UHFFFAOYSA-N 0 2 380.416 3.455 50 0 GGAALN Cc1ccc(F)c2cc(C)c(N3CCC[C@@H](Cn4cc(C(=O)[O-])nn4)C3)[nH+]c12 ZINC000067446536 222147291 /nfs/dbraw/zinc/14/72/91/222147291.db2.gz QFYPWLUNMYEBTN-CQSZACIVSA-N 0 2 383.427 3.197 50 0 GGAALN Cc1ccc(-c2cc(O)c3c(c2)C[N@@H+](Cc2c[nH]nc2C(=O)[O-])CCO3)s1 ZINC000067973966 222168726 /nfs/dbraw/zinc/16/87/26/222168726.db2.gz ALCVMHFXJQRGLL-UHFFFAOYSA-N 0 2 385.445 3.245 50 0 GGAALN Cc1ccc(-c2cc(O)c3c(c2)C[N@H+](Cc2c[nH]nc2C(=O)[O-])CCO3)s1 ZINC000067973966 222168730 /nfs/dbraw/zinc/16/87/30/222168730.db2.gz ALCVMHFXJQRGLL-UHFFFAOYSA-N 0 2 385.445 3.245 50 0 GGAALN O=c1cc(-c2nc([C@@]3(c4ccc(F)cc4)CCOC3)no2)[nH]c2ccccc12 ZINC000067974441 222169029 /nfs/dbraw/zinc/16/90/29/222169029.db2.gz VRSNOKXGHIAJMT-NRFANRHFSA-N 0 2 377.375 3.424 50 0 GGAALN COc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)c(CC[C@@H](C)CO)c1 ZINC000084711477 222320541 /nfs/dbraw/zinc/32/05/41/222320541.db2.gz LMOYOATYLHNKNP-LLVKDONJSA-N 0 2 386.400 3.146 50 0 biogenic GGAALN COc1c(O)c2c(=O)cc(O)cc-2oc1-c1ccc(O)c(CC[C@@H](C)CO)c1 ZINC000084711477 222320546 /nfs/dbraw/zinc/32/05/46/222320546.db2.gz LMOYOATYLHNKNP-LLVKDONJSA-N 0 2 386.400 3.146 50 0 biogenic GGAALN Cc1ccc(-c2ccc(CCC(=O)N3CCc4[nH]c[nH+]c4[C@@H]3C(=O)[O-])o2)cc1 ZINC000096142343 222387676 /nfs/dbraw/zinc/38/76/76/222387676.db2.gz XFHMIVDSQVTAOZ-HXUWFJFHSA-N 0 2 379.416 3.121 50 0 GGAALN Cc1ccc(-c2ccc(CCC(=O)N3CCc4[nH]c[nH+]c4[C@H]3C(=O)[O-])o2)cc1 ZINC000096142344 222388674 /nfs/dbraw/zinc/38/86/74/222388674.db2.gz XFHMIVDSQVTAOZ-FQEVSTJZSA-N 0 2 379.416 3.121 50 0 GGAALN CCOc1ccc(-n2c(O)c([C@@H]3OC(=O)c4ccccc43)c(=O)[nH]c2=S)cc1 ZINC000101086730 528358930 /nfs/dbraw/zinc/35/89/30/528358930.db2.gz SUBIQVJNJOMVCI-MRXNPFEDSA-N 0 2 396.424 3.259 50 0 GGAALN CCC(NCc1ccc(F)cc1)=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000101090199 535226800 /nfs/dbraw/zinc/22/68/00/535226800.db2.gz SFEGRXCYAZYJQE-FBMGVBCBSA-N 0 2 381.407 3.171 50 0 GGAALN CCCc1c[nH+]c(C)nc1N1CCC(Oc2ccccc2OC)(C(=O)[O-])CC1 ZINC000082096608 535436069 /nfs/dbraw/zinc/43/60/69/535436069.db2.gz IQECCDJKQUKLHH-UHFFFAOYSA-N 0 2 385.464 3.249 50 0 GGAALN O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(Br)s1 ZINC000001119625 564183742 /nfs/dbraw/zinc/18/37/42/564183742.db2.gz YHLDYPWYBULXKO-UHFFFAOYSA-N 0 2 376.253 3.083 50 0 GGAALN O=S(=O)(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccc(Cl)cc1 ZINC000002777919 564190781 /nfs/dbraw/zinc/19/07/81/564190781.db2.gz HERLZBGCWCGLIT-UHFFFAOYSA-N 0 2 383.260 3.434 50 0 GGAALN CCOc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OC(=O)c1cccs1 ZINC000004556457 564204216 /nfs/dbraw/zinc/20/42/16/564204216.db2.gz JIHHGXRPBUHILB-XHDPSFHLSA-N 0 2 379.459 3.154 50 0 GGAALN CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000004819190 564207083 /nfs/dbraw/zinc/20/70/83/564207083.db2.gz CQTRTEGNXTVKEE-BJMVGYQFSA-N 0 2 376.217 3.298 50 0 GGAALN COc1cc(S(=O)(=O)Nc2ccc(Cl)cn2)ccc1Br ZINC000004970450 564210338 /nfs/dbraw/zinc/21/03/38/564210338.db2.gz LUTCGDDNPMRFLQ-UHFFFAOYSA-N 0 2 377.647 3.307 50 0 GGAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000010272576 564256424 /nfs/dbraw/zinc/25/64/24/564256424.db2.gz VQPGMYGTBYEVKY-UHFFFAOYSA-N 0 2 381.353 3.234 50 0 GGAALN Oc1c(I)cc(Cl)cc1I ZINC000028278356 564361649 /nfs/dbraw/zinc/36/16/49/564361649.db2.gz UCFDGPBRXPCSBW-UHFFFAOYSA-N 0 2 380.350 3.255 50 0 GGAALN CSc1nnc(NC(=O)c2ccc(S(=O)(=O)c3ccc(C)cc3)o2)s1 ZINC000032593550 564403781 /nfs/dbraw/zinc/40/37/81/564403781.db2.gz BCRQTPFNATWTMG-UHFFFAOYSA-N 0 2 395.487 3.247 50 0 GGAALN O=C1[C@H]2ON=C(c3ccccc3Cl)C2=C(O)N1c1ccc(F)c(Cl)c1 ZINC000101205851 564915524 /nfs/dbraw/zinc/91/55/24/564915524.db2.gz USLQNDYHEGTRBN-HIFRSBDPSA-N 0 2 379.174 3.425 50 0 GGAALN O=C1[C@@H]2ON=C(c3ccccc3Cl)C2=C(O)N1c1ccc(F)c(Cl)c1 ZINC000101359350 564915706 /nfs/dbraw/zinc/91/57/06/564915706.db2.gz USLQNDYHEGTRBN-DZGCQCFKSA-N 0 2 379.174 3.425 50 0 GGAALN OC(c1cccs1)=C1[C@@H](c2cccs2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000102140594 564925637 /nfs/dbraw/zinc/92/56/37/564925637.db2.gz XMMPUZPGAPNETH-OPQQBVKSSA-N 0 2 392.449 3.078 50 0 GGAALN Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(F)c(Cl)c1)N1CCOCC1)S2 ZINC000218533283 565899566 /nfs/dbraw/zinc/89/95/66/565899566.db2.gz MSOLPEWZUGDRRS-CYBMUJFWSA-N 0 2 382.848 3.019 50 0 GGAALN Cc1nc2n(n1)C(=O)C([C@H](c1ccc(F)c(F)c1)N1C[C@@H](C)O[C@H](C)C1)S2 ZINC000022626788 570227498 /nfs/dbraw/zinc/22/74/98/570227498.db2.gz KBGHXNMBHPWURM-FCHSOHFDSA-N 0 2 394.447 3.282 50 0 GGAALN Cc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000035092949 570232880 /nfs/dbraw/zinc/23/28/80/570232880.db2.gz DRDQTRIMAZCCRT-WWGRRREGSA-N 0 2 384.379 3.160 50 0 GGAALN CCCCn1c2ccccc2c(O)c(C(=O)Nc2ccccc2C(=O)NC)c1=O ZINC000100680135 570274600 /nfs/dbraw/zinc/27/46/00/570274600.db2.gz SYDNHPORZNLCGY-UHFFFAOYSA-N 0 2 393.443 3.119 50 0 GGAALN COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccs3)cc21 ZINC000002184848 570277831 /nfs/dbraw/zinc/27/78/31/570277831.db2.gz OUTFDANNMSSINM-UHFFFAOYSA-N 0 2 395.458 3.407 50 0 GGAALN Cc1noc(C)c1C[NH+]1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(C)cc32)CC1 ZINC000020745642 570279294 /nfs/dbraw/zinc/27/92/94/570279294.db2.gz DQIAHYSICICJDD-FQEVSTJZSA-N 0 2 382.464 3.025 50 0 GGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)nc(C)n1 ZINC000002342320 570283508 /nfs/dbraw/zinc/28/35/08/570283508.db2.gz FOHJWBGMHMUCSZ-UHFFFAOYSA-N 0 2 396.472 3.075 50 0 GGAALN CN1C(=O)N[C@H](c2ccccc2)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F ZINC000033416082 570313065 /nfs/dbraw/zinc/31/30/65/570313065.db2.gz SDDKJSUCARZMKN-WOSRLPQWSA-N 0 2 384.379 3.194 50 0 GGAALN COc1ccc(CCn2c(=O)c3c4c(sc3[nH]c2=S)CCC4)cc1OC ZINC000003886687 570353492 /nfs/dbraw/zinc/35/34/92/570353492.db2.gz YOWCQBNSNZMYAT-UHFFFAOYSA-N 0 2 388.514 3.495 50 0 GGAALN COC(=O)C[C@H](c1ccccc1)c1c(O)nc2ccc(C(F)(F)F)cn2c1=O ZINC000205979336 570357216 /nfs/dbraw/zinc/35/72/16/570357216.db2.gz LKGATXAEYPJKLE-CYBMUJFWSA-N 0 2 392.333 3.114 50 0 GGAALN COc1ccc(/C=C\C(=O)Oc2ccc([C@H]3[NH2+][C@@H](C(=O)[O-])CS3)cc2)cc1 ZINC000004554654 570384077 /nfs/dbraw/zinc/38/40/77/570384077.db2.gz OQTROSVEURESEK-HYIILBAVSA-N 0 2 385.441 3.102 50 0 GGAALN CC(C)CCn1c2ccccc2c(O)c(C(=O)Nc2ccccc2C(N)=O)c1=O ZINC000100534673 570386911 /nfs/dbraw/zinc/38/69/11/570386911.db2.gz UPZFHMIFFAMBTL-UHFFFAOYSA-N 0 2 393.443 3.104 50 0 GGAALN Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nnc(C)n4n3)c2)s1 ZINC000005150901 570428558 /nfs/dbraw/zinc/42/85/58/570428558.db2.gz BGQGIGPQLMQOFK-UHFFFAOYSA-N 0 2 385.474 3.270 50 0 GGAALN Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccn(C)n1)CC[C@@H](C(C)(C)C)C3 ZINC000002778509 570515707 /nfs/dbraw/zinc/51/57/07/570515707.db2.gz DUDQPUMFIHEZRY-GFCCVEGCSA-N 0 2 399.520 3.035 50 0 GGAALN CCn1cc(S(=O)(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)c(C)n1 ZINC000002791877 570517600 /nfs/dbraw/zinc/51/76/00/570517600.db2.gz VJMKCPJQLNENTR-UHFFFAOYSA-N 0 2 387.509 3.182 50 0 GGAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1c(F)cccc1F ZINC000000945084 570534396 /nfs/dbraw/zinc/53/43/96/570534396.db2.gz GRBIGOVMWKTWDE-UHFFFAOYSA-N 0 2 395.412 3.474 50 0 GGAALN Cc1nc(NC(=O)C[N@@H+]2CCCC[C@@H]2c2cccc(F)c2)sc1C(=O)[O-] ZINC000252492032 570728232 /nfs/dbraw/zinc/72/82/32/570728232.db2.gz MBDQPEUTIJNIJW-CQSZACIVSA-N 0 2 377.441 3.455 50 0 GGAALN Cc1nc(NC(=O)C[N@H+]2CCCC[C@@H]2c2cccc(F)c2)sc1C(=O)[O-] ZINC000252492032 570728237 /nfs/dbraw/zinc/72/82/37/570728237.db2.gz MBDQPEUTIJNIJW-CQSZACIVSA-N 0 2 377.441 3.455 50 0 GGAALN O=C1[C@H]2ON=C(c3ncc(C(F)(F)F)cc3Cl)[C@@H]2C(=O)N1c1ccccc1 ZINC000100918472 570780915 /nfs/dbraw/zinc/78/09/15/570780915.db2.gz HFRMRSDLOYOVHX-FZMZJTMJSA-N 0 2 395.724 3.046 50 0 GGAALN O=C1[C@@H]2C(c3ncc(C(F)(F)F)cc3Cl)=NO[C@@H]2C(=O)N1c1ccccc1 ZINC000100918473 570780989 /nfs/dbraw/zinc/78/09/89/570780989.db2.gz HFRMRSDLOYOVHX-RISCZKNCSA-N 0 2 395.724 3.046 50 0 GGAALN O=C1SC(=Cc2ccc(F)cc2)C(=O)N1c1cc(O)n(-c2ccccc2)c1O ZINC000004456227 570785067 /nfs/dbraw/zinc/78/50/67/570785067.db2.gz NSZRAGOVACGREH-BMANGOCTSA-N 0 2 396.399 3.194 50 0 GGAALN COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2ON=C(c3ccc(F)cc3)C2=C1O ZINC000101361106 570820178 /nfs/dbraw/zinc/82/01/78/570820178.db2.gz VRERUZFCPFTSHT-DOTOQJQBSA-N 0 2 388.782 3.089 50 0 GGAALN CC[C@H](C)n1c(=O)c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c(O)[nH]c1=S ZINC000002126292 570834678 /nfs/dbraw/zinc/83/46/78/570834678.db2.gz OSGJRKXNIUBYKE-ISVAXAHUSA-N 0 2 392.433 3.272 50 0 biogenic GGAALN CCCCn1c2ccccc2c(O)c(C2=NS(=O)(=O)c3ccccc3N2)c1=O ZINC000101007114 570949402 /nfs/dbraw/zinc/94/94/02/570949402.db2.gz NQKPXUGRVIESOZ-UHFFFAOYSA-N 0 2 397.456 3.068 50 0 in-vitro GGAALN O=C([O-])CCc1cc2n(n1)CCC[N@H+](Cc1ccc([C@H]3CCCO3)s1)C2 ZINC000095383126 571068699 /nfs/dbraw/zinc/06/86/99/571068699.db2.gz JMHBEAALROKILD-QGZVFWFLSA-N 0 2 375.494 3.219 50 0 GGAALN O=C([O-])CCc1cc2n(n1)CCC[N@@H+](Cc1ccc([C@H]3CCCO3)s1)C2 ZINC000095383126 571068702 /nfs/dbraw/zinc/06/87/02/571068702.db2.gz JMHBEAALROKILD-QGZVFWFLSA-N 0 2 375.494 3.219 50 0 GGAALN O=C([O-])c1cccc([C@H]2CCCN(C(=O)c3ccc(Cn4cc[nH+]c4)o3)C2)c1 ZINC000095387779 571071122 /nfs/dbraw/zinc/07/11/22/571071122.db2.gz RRERNMBDKIZEIF-KRWDZBQOSA-N 0 2 379.416 3.242 50 0 GGAALN CS(=O)(=O)Nc1nc(CC(=O)Nc2ccc(Cl)cc2Cl)cs1 ZINC000013720123 642375264 /nfs/dbraw/zinc/37/52/64/642375264.db2.gz FQRLLTUWHXDRJT-UHFFFAOYSA-N 0 2 380.278 3.003 50 0 GGAALN CS(=O)(=O)Nc1nc(CC(=O)Nc2c(Cl)cccc2Cl)cs1 ZINC000013735945 642375507 /nfs/dbraw/zinc/37/55/07/642375507.db2.gz HYESAFNEKZHUPQ-UHFFFAOYSA-N 0 2 380.278 3.003 50 0 GGAALN O=S(=O)(Nc1ncn(Cc2ccccc2F)n1)c1ccc2ccccc2c1 ZINC000002775129 1398318819 /nfs/dbraw/zinc/31/88/19/1398318819.db2.gz KNNNVWHRJSQWKV-UHFFFAOYSA-N 0 2 382.420 3.420 50 0 GGAALN Cc1nn(C)cc1S(=O)(=O)Nc1c(C)nn(Cc2cccc(Cl)c2)c1C ZINC000002805014 1398320226 /nfs/dbraw/zinc/32/02/26/1398320226.db2.gz LKOMIVGGSOMCML-UHFFFAOYSA-N 0 2 393.900 3.044 50 0 GGAALN