smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)n1c(=O)c2c(-c3ccccc3)csc2[nH]c1=S ZINC000004219020 181085310 /nfs/dbraw/zinc/08/53/10/181085310.db2.gz ZQSOZDIRAREZJY-UHFFFAOYSA-N 0 2 302.424 4.368 50 0 DIAALN CC(C)c1ccc(OCC(=O)Nc2ccc(F)c(F)c2)cc1 ZINC000005476429 181247860 /nfs/dbraw/zinc/24/78/60/181247860.db2.gz GAAIKADNMIEDPB-UHFFFAOYSA-N 0 2 305.324 4.106 50 0 DIAALN COc1cccc2c(N[C@H](C)c3ccccc3)c(C(=O)[O-])c[nH+]c12 ZINC000005610147 181263553 /nfs/dbraw/zinc/26/35/53/181263553.db2.gz OFTGVWHMBBCTCO-GFCCVEGCSA-N 0 2 322.364 4.115 50 0 DIAALN O=c1c(Oc2ccc3ccccc3c2)coc2cc(O)ccc12 ZINC000005731773 181278463 /nfs/dbraw/zinc/27/84/63/181278463.db2.gz SNUDMLXHADUYIX-UHFFFAOYSA-N 0 2 304.301 4.444 50 0 biogenic DIAALN Cc1nn(-c2ccccc2)c2sc(-c3n[nH]c(=S)o3)cc12 ZINC000006498222 181346674 /nfs/dbraw/zinc/34/66/74/181346674.db2.gz YNKDEHKXKOAEBW-UHFFFAOYSA-N 0 2 314.395 4.108 50 0 DIAALN CC(C)(C)C(=O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1 ZINC000012440138 181763107 /nfs/dbraw/zinc/76/31/07/181763107.db2.gz BUAIGLQWWRFEIZ-CQSZACIVSA-N 0 2 309.400 4.182 50 0 DIAALN Cc1cc2c([nH]c(=S)n(CCC3=CCCCC3)c2=O)s1 ZINC000017031409 182069468 /nfs/dbraw/zinc/06/94/68/182069468.db2.gz NFSQREATTFDNPI-UHFFFAOYSA-N 0 2 306.456 4.320 50 0 DIAALN CCc1cc2c([nH]c(=S)n(Cc3ccc(C)cc3)c2=O)s1 ZINC000017054055 182072305 /nfs/dbraw/zinc/07/23/05/182072305.db2.gz CQQWPWMVCNTJQW-UHFFFAOYSA-N 0 2 316.451 4.040 50 0 DIAALN Cc1cc2c([nH]c(=S)n(Cc3ccc(Cl)cc3)c2=O)s1 ZINC000017056346 182073340 /nfs/dbraw/zinc/07/33/40/182073340.db2.gz OFWRLDFAHFMIJY-UHFFFAOYSA-N 0 2 322.842 4.131 50 0 DIAALN CCCCCn1c(=O)c2c3c(sc2[nH]c1=S)C[C@H](C)CC3 ZINC000017056310 182073479 /nfs/dbraw/zinc/07/34/79/182073479.db2.gz YSXYXLRHWZNLBM-SNVBAGLBSA-N 0 2 322.499 4.436 50 0 DIAALN Cc1cc2oc(-c3ccccc3)c/c(=[NH+]\CCC(=O)[O-])c2cc1C ZINC000019793965 182150226 /nfs/dbraw/zinc/15/02/26/182150226.db2.gz KWNSEGQLDCZXAW-HEHNFIMWSA-N 0 2 321.376 4.092 50 0 DIAALN Cc1ccc2[nH+]c(C(=O)[O-])cc(Nc3ccc(Cl)cc3)c2c1 ZINC000021657789 182282988 /nfs/dbraw/zinc/28/29/88/182282988.db2.gz AVVLNNYJILXBGH-UHFFFAOYSA-N 0 2 312.756 4.060 50 0 DIAALN C[C@@H]1CCCC[C@H]1NC(=O)CNc1ccc2c3c(cccc31)CC2 ZINC000028651953 182534009 /nfs/dbraw/zinc/53/40/09/182534009.db2.gz FOKKVNJUDNEHHD-RDTXWAMCSA-N 0 2 322.452 4.045 50 0 DIAALN O=c1c2ccc(O)cc2oc(C(F)(F)F)c1Oc1ccccc1 ZINC000000042148 563211588 /nfs/dbraw/zinc/21/15/88/563211588.db2.gz FDXSCZFRCZEOGP-UHFFFAOYSA-N 0 2 322.238 4.310 50 0 DIAALN O=c1c2ccc(Cl)c(Cl)c2[nH]c(O)c1-c1ccccc1 ZINC000000087429 563215166 /nfs/dbraw/zinc/21/51/66/563215166.db2.gz FBCPIPFPVLTJCV-UHFFFAOYSA-N 0 2 306.148 4.208 50 0 DIAALN O=c1[nH]c2c(Cl)c(Cl)ccc2c(O)c1-c1ccccc1 ZINC000000087429 563215169 /nfs/dbraw/zinc/21/51/69/563215169.db2.gz FBCPIPFPVLTJCV-UHFFFAOYSA-N 0 2 306.148 4.208 50 0 DIAALN Cc1cc(C)c(SCc2nc(=O)c3sccc3[nH]2)c(C)c1 ZINC000012771617 563828202 /nfs/dbraw/zinc/82/82/02/563828202.db2.gz BRMQRAJDXBRBOJ-UHFFFAOYSA-N 0 2 316.451 4.202 50 0 DIAALN O=c1nc(CSc2ccc3ccccc3c2)[nH]c2ccsc21 ZINC000010439937 563868641 /nfs/dbraw/zinc/86/86/41/563868641.db2.gz RRRKRGKPBHEPID-UHFFFAOYSA-N 0 2 324.430 4.430 50 0 DIAALN Cc1oc2cc(O)ccc2c(=O)c1-c1ccc2ccccc2n1 ZINC000006369924 563872979 /nfs/dbraw/zinc/87/29/79/563872979.db2.gz FLQGICMXSMRQBD-UHFFFAOYSA-N 0 2 303.317 4.022 50 0 DIAALN O=C1CCCCC1=C(O)c1ccc(OCc2ccccc2)cc1 ZINC000101361203 563915794 /nfs/dbraw/zinc/91/57/94/563915794.db2.gz JYSNUUODTFTCJB-SFHVURJKSA-N 0 2 308.377 4.208 50 0 DIAALN CC(C)c1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2[nH]1 ZINC000005817471 1056056003 /nfs/dbraw/zinc/05/60/03/1056056003.db2.gz XRKAGUDTKPCCOD-UHFFFAOYSA-N 0 2 320.348 4.165 50 0 biogenic DIAALN O=c1c2ccc(O)cc2oc(C(F)(F)F)c1-c1ccc(F)cc1 ZINC000005731164 181277938 /nfs/dbraw/zinc/27/79/38/181277938.db2.gz ANVUHQNOKVPVAA-UHFFFAOYSA-N 0 2 324.229 4.324 50 0 DIAALN Cc1cc(C)c(NS(=O)(=O)c2ccc(Cl)s2)c(C)c1 ZINC000006820292 181394949 /nfs/dbraw/zinc/39/49/49/181394949.db2.gz ZNTUJFMARZYRRY-UHFFFAOYSA-N 0 2 315.847 4.128 50 0 DIAALN O=S(=O)(Nc1cccc2ccccc21)c1ccc(Cl)s1 ZINC000006820423 181395182 /nfs/dbraw/zinc/39/51/82/181395182.db2.gz CKAFOAIHPBJDOX-UHFFFAOYSA-N 0 2 323.826 4.356 50 0 DIAALN CSc1nnc(CN(CC2CC2)[C@H](C)c2ccccc2)s1 ZINC000060339122 184146614 /nfs/dbraw/zinc/14/66/14/184146614.db2.gz YSOXRWRWNUOWAW-GFCCVEGCSA-N 0 2 319.499 4.233 50 0 DIAALN CCn1c(=O)c2scc(-c3ccc(C)cc3)c2[nH]c1=S ZINC000062591975 184244331 /nfs/dbraw/zinc/24/43/31/184244331.db2.gz ZUOBOTDZTVPQPA-UHFFFAOYSA-N 0 2 302.424 4.116 50 0 DIAALN O=c1c(-c2ccccc2)cnc2c(-c3ccc(Cl)cc3)c[nH]n21 ZINC000100240782 563587701 /nfs/dbraw/zinc/58/77/01/563587701.db2.gz INLJMVFKSONDAY-UHFFFAOYSA-N 0 2 321.767 4.010 50 0 DIAALN Cc1ccc(C)c(CSCc2nc(=O)c3sccc3[nH]2)c1 ZINC000009585648 563956875 /nfs/dbraw/zinc/95/68/75/563956875.db2.gz WPGQXWFHCAKHCO-UHFFFAOYSA-N 0 2 316.451 4.035 50 0 DIAALN Cc1ccc(-c2cc3[nH]c(-c4ccccn4)nc(=O)c3s2)cc1 ZINC000053852216 1046407130 /nfs/dbraw/zinc/40/71/30/1046407130.db2.gz FDXISGCWWYDPGI-UHFFFAOYSA-N 0 2 319.389 4.434 50 0 DIAALN COc1cccc2sc(Nc3nc(C)c(C(C)=O)s3)nc21 ZINC000004101547 181073452 /nfs/dbraw/zinc/07/34/52/181073452.db2.gz LGSGETCAZSUWQV-UHFFFAOYSA-N 0 2 319.411 4.016 50 0 DIAALN Cc1c2cc(Cl)c(O)cc2oc(=O)c1Cc1ccccc1 ZINC000004540355 181121749 /nfs/dbraw/zinc/12/17/49/181121749.db2.gz YWGUEDFCMFTOSH-UHFFFAOYSA-N 0 2 300.741 4.051 50 0 DIAALN Cc1c(Cl)c(C)c(Br)c(O)c1Br ZINC000005212000 181217579 /nfs/dbraw/zinc/21/75/79/181217579.db2.gz JVJYURWOPAQMPX-UHFFFAOYSA-N 0 2 314.404 4.187 50 0 DIAALN CC(C)CCn1c(=O)c2c3c(sc2[nH]c1=S)C[C@H](C)CC3 ZINC000006295024 181326981 /nfs/dbraw/zinc/32/69/81/181326981.db2.gz NAYUFDKNQOJCNA-SNVBAGLBSA-N 0 2 322.499 4.291 50 0 DIAALN CCc1cc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2cc1O ZINC000006519566 181348803 /nfs/dbraw/zinc/34/88/03/181348803.db2.gz LFGYUSXURMHGND-UHFFFAOYSA-N 0 2 314.312 4.301 50 0 DIAALN C[C@@H](SCc1nc(=O)c2sccc2[nH]1)c1cccs1 ZINC000071915144 563343167 /nfs/dbraw/zinc/34/31/67/563343167.db2.gz QIZDUFKASVSKNG-MRVPVSSYSA-N 0 2 308.453 4.041 50 0 DIAALN CC(C)n1c(=O)c2c(-c3cccs3)csc2[nH]c1=S ZINC000013142740 563379722 /nfs/dbraw/zinc/37/97/22/563379722.db2.gz FQKNGPJRHADCHQ-UHFFFAOYSA-N 0 2 308.453 4.430 50 0 DIAALN CC1=NN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)C1 ZINC000100662923 1036643001 /nfs/dbraw/zinc/64/30/01/1036643001.db2.gz GEDPWGBSOCTDJR-UHFFFAOYSA-N 0 2 316.445 4.095 50 0 DIAALN Cc1c[nH+]c([C@H]2CC[N@H+](Cc3ccc(F)cc3F)C2)n1C(C)C ZINC000581815717 1051321069 /nfs/dbraw/zinc/32/10/69/1051321069.db2.gz GVZBOEFKPKGFHD-HNNXBMFYSA-N 0 2 319.399 4.040 50 0 DIAALN COc1cccc2c(N[C@@H](C)c3ccccc3)c(C(=O)[O-])c[nH+]c12 ZINC000005610146 181263631 /nfs/dbraw/zinc/26/36/31/181263631.db2.gz OFTGVWHMBBCTCO-LBPRGKRZSA-N 0 2 322.364 4.115 50 0 DIAALN O=c1c2ccc(O)cc2oc(C(F)(F)F)c1-c1ccccc1 ZINC000005731498 181278427 /nfs/dbraw/zinc/27/84/27/181278427.db2.gz IPYFSMBIYHJJOL-UHFFFAOYSA-N 0 2 306.239 4.184 50 0 biogenic DIAALN CCc1cc2c(=O)c(Oc3ccccc3F)c(C)oc2cc1O ZINC000006519567 181348495 /nfs/dbraw/zinc/34/84/95/181348495.db2.gz CAMSHXAQAUZTCI-UHFFFAOYSA-N 0 2 314.312 4.301 50 0 DIAALN C[C@H]1CCCC[C@H]1NC(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000006932547 181407868 /nfs/dbraw/zinc/40/78/68/181407868.db2.gz FVRMEHSSXGOAGY-IINYFYTJSA-N 0 2 300.229 4.231 50 0 DIAALN CCC[C@@H](C)NC(=O)c1ccc(-c2ccc(F)cc2)nc1C ZINC000257173346 202923583 /nfs/dbraw/zinc/92/35/83/202923583.db2.gz KRZVKXJMECLJHL-GFCCVEGCSA-N 0 2 300.377 4.115 50 0 DIAALN CC(C)c1ccc(Nc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1 ZINC000016777310 182060295 /nfs/dbraw/zinc/06/02/95/182060295.db2.gz SEYLSKDQCRFQJU-UHFFFAOYSA-N 0 2 320.396 4.035 50 0 DIAALN Cc1nc(Nc2nccc(-c3ccccc3)n2)nc2ccccc12 ZINC000019957453 182170069 /nfs/dbraw/zinc/17/00/69/182170069.db2.gz TYYZPMPWDKNNIV-UHFFFAOYSA-N 0 2 313.364 4.139 50 0 DIAALN O=C(Nc1c(O)c(Cl)cc(Cl)c1Cl)c1cscn1 ZINC000156583260 527094496 /nfs/dbraw/zinc/09/44/96/527094496.db2.gz IWAXSOOZUBUUNA-UHFFFAOYSA-N 0 2 323.588 4.061 50 0 DIAALN C[C@H](SCc1nc(=O)c2sccc2[nH]1)c1cccs1 ZINC000071915143 563343210 /nfs/dbraw/zinc/34/32/10/563343210.db2.gz QIZDUFKASVSKNG-QMMMGPOBSA-N 0 2 308.453 4.041 50 0 DIAALN Cc1cc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2cc1O ZINC000008301643 563346073 /nfs/dbraw/zinc/34/60/73/563346073.db2.gz HJZQSMHZYCFICH-UHFFFAOYSA-N 0 2 300.285 4.047 50 0 DIAALN Cc1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2s1 ZINC000000042970 563509283 /nfs/dbraw/zinc/50/92/83/563509283.db2.gz KWIAYRZVWMNTDT-UHFFFAOYSA-N 0 2 309.346 4.084 50 0 DIAALN CC(C)(C)c1cc(=O)n2[nH]cc(-c3ccccc3Cl)c2n1 ZINC000100756894 563600508 /nfs/dbraw/zinc/60/05/08/563600508.db2.gz DNFWRGIMWXSDBX-UHFFFAOYSA-N 0 2 301.777 4.053 50 0 DIAALN O=S(=O)(Nc1ccc2ccccc2c1)c1ccc(Cl)s1 ZINC000001472301 563838773 /nfs/dbraw/zinc/83/87/73/563838773.db2.gz DJFBKIRXCWDLTA-UHFFFAOYSA-N 0 2 323.826 4.356 50 0 DIAALN CCOc1ccc(-c2[nH]nc(C)c2-c2ccccc2OC)c(O)c1 ZINC000013127403 563901597 /nfs/dbraw/zinc/90/15/97/563901597.db2.gz HNBSTAVYEBXTIE-UHFFFAOYSA-N 0 2 324.380 4.165 50 0 DIAALN O=S(=O)(Nc1ccccc1-c1cccs1)c1cccs1 ZINC000010512178 563959474 /nfs/dbraw/zinc/95/94/74/563959474.db2.gz ZETQQHSTRIGHKF-UHFFFAOYSA-N 0 2 321.448 4.277 50 0 DIAALN Cc1cc(C)c2c(-c3oc4ccccc4c3O)cc(=O)oc2c1C ZINC000253403778 186307495 /nfs/dbraw/zinc/30/74/95/186307495.db2.gz HKRAGOMFTSSNBL-HXUWFJFHSA-N 0 2 320.344 4.035 50 0 biogenic DIAALN O=c1oc(-c2ccc(-c3ccccc3)cc2)nc2ccc(O)cc21 ZINC000004807432 181153870 /nfs/dbraw/zinc/15/38/70/181153870.db2.gz HDUZWMNXQAMROQ-UHFFFAOYSA-N 0 2 315.328 4.228 50 0 DIAALN O=C1CC(c2ccccc2)=NN1c1cc(Cl)ccc1Cl ZINC000004917622 181172880 /nfs/dbraw/zinc/17/28/80/181172880.db2.gz PBWMTQIVWVZHNG-UHFFFAOYSA-N 0 2 305.164 4.134 50 0 DIAALN CC[C@@H](C)n1c(=O)c2c3c(sc2[nH]c1=S)CCCCC3 ZINC000006016524 181306147 /nfs/dbraw/zinc/30/61/47/181306147.db2.gz WNVVRBNEHYWVHG-SECBINFHSA-N 0 2 308.472 4.360 50 0 DIAALN CCc1c(C)sc2[nH]c(=S)n(Cc3cccs3)c(=O)c12 ZINC000017056287 182073333 /nfs/dbraw/zinc/07/33/33/182073333.db2.gz XMFOAFNOPQVPPA-UHFFFAOYSA-N 0 2 322.480 4.101 50 0 DIAALN Cc1ccc2[nH+]c(C(=O)[O-])cc(Nc3cccc(Cl)c3)c2c1 ZINC000021657758 182282897 /nfs/dbraw/zinc/28/28/97/182282897.db2.gz VCRPCLADPXMPML-UHFFFAOYSA-N 0 2 312.756 4.060 50 0 DIAALN CCCCc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O ZINC000103165660 563560504 /nfs/dbraw/zinc/56/05/04/563560504.db2.gz NSISQJJBFFBAJC-UHFFFAOYSA-N 0 2 313.426 4.352 50 0 DIAALN Cc1ccc(C(O)=CC(=O)c2ccc3ccccc3c2O)cc1 ZINC000100811524 563603062 /nfs/dbraw/zinc/60/30/62/563603062.db2.gz OFLYODVLPDSQIN-UHFFFAOYSA-N 0 2 304.345 4.310 50 0 DIAALN CC(C)C(=O)c1c(O)c(Cl)cc(Br)c1Cl ZINC000232318560 1038922631 /nfs/dbraw/zinc/92/26/31/1038922631.db2.gz GIXDVKZRJLNKTQ-UHFFFAOYSA-N 0 2 311.990 4.300 50 0 DIAALN COc1cc2c(cc1S)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2 ZINC000071770707 191030217 /nfs/dbraw/zinc/03/02/17/191030217.db2.gz DHVCKRJSMNEJFS-SSTWWWIQSA-N 0 2 318.482 4.201 50 0 DIAALN CCc1cc2c(=O)c(-c3ccccc3Cl)coc2cc1O ZINC000006519583 181348921 /nfs/dbraw/zinc/34/89/21/181348921.db2.gz JPGNMZZYCGLJCI-UHFFFAOYSA-N 0 2 300.741 4.381 50 0 DIAALN CCn1c(=O)c2c([nH]c1=S)sc(C)c2-c1ccc(F)cc1 ZINC000006648770 181365434 /nfs/dbraw/zinc/36/54/34/181365434.db2.gz ZJQOTYHVESHJHO-UHFFFAOYSA-N 0 2 320.414 4.255 50 0 DIAALN O=C1CCCCC1=C(O)c1ccc(OCc2ccccc2)cc1 ZINC000101361207 193812359 /nfs/dbraw/zinc/81/23/59/193812359.db2.gz JYSNUUODTFTCJB-GOSISDBHSA-N 0 2 308.377 4.208 50 0 DIAALN O=C(Nc1ccc(F)cc1F)c1cc(Cl)cc(Cl)c1O ZINC000000139849 563222615 /nfs/dbraw/zinc/22/26/15/563222615.db2.gz FPEMTYJQLMEJHY-UHFFFAOYSA-N 0 2 318.106 4.230 50 0 DIAALN Cc1ccc(Cn2c(=O)c3ccc(Cl)cc3[nH]c2=S)cc1 ZINC000000425262 563612921 /nfs/dbraw/zinc/61/29/21/563612921.db2.gz BXUBVGQHTUAIPI-UHFFFAOYSA-N 0 2 316.813 4.069 50 0 DIAALN CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2sc1=O ZINC000003149495 563637665 /nfs/dbraw/zinc/63/76/65/563637665.db2.gz KRMBKNSOMHWYFC-HNNXBMFYSA-N 0 2 324.401 4.078 50 0 DIAALN CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2sc1=O ZINC000003149496 563637807 /nfs/dbraw/zinc/63/78/07/563637807.db2.gz KRMBKNSOMHWYFC-OAHLLOKOSA-N 0 2 324.401 4.078 50 0 DIAALN CCOC(=O)C=C(O)c1ccc(C)cc1C=Cc1ccccc1 ZINC000575372174 563851407 /nfs/dbraw/zinc/85/14/07/563851407.db2.gz DJAVAZTYGBLZES-ZHACJKMWSA-N 0 2 308.377 4.301 50 0 DIAALN O=c1nc(CSCc2ccccc2Cl)[nH]c2ccsc21 ZINC000009377416 563955583 /nfs/dbraw/zinc/95/55/83/563955583.db2.gz CUIQHUJPPSIYGZ-UHFFFAOYSA-N 0 2 322.842 4.071 50 0 DIAALN CCCC(=O)c1c(O)c(Cl)cc(Br)c1Cl ZINC000232318555 1038922806 /nfs/dbraw/zinc/92/28/06/1038922806.db2.gz HNQPXHKGOKWYEW-UHFFFAOYSA-N 0 2 311.990 4.444 50 0 DIAALN CC(C)(C)c1nc(SCc2cnc(-c3ccccc3)o2)n[nH]1 ZINC000585138236 1042246940 /nfs/dbraw/zinc/24/69/40/1042246940.db2.gz XKLFHTNTGBSCBJ-UHFFFAOYSA-N 0 2 314.414 4.050 50 0 DIAALN O=C(Nc1ccc(F)cc1)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000097032249 185399472 /nfs/dbraw/zinc/39/94/72/185399472.db2.gz FLRJUCGRUSKKOK-UHFFFAOYSA-N 0 2 315.131 4.482 50 0 DIAALN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000003328368 181006087 /nfs/dbraw/zinc/00/60/87/181006087.db2.gz DQOMHXWBOSARSW-UHFFFAOYSA-N 0 2 322.238 4.164 50 0 DIAALN Cc1c(-c2ccccn2)c(=O)[nH]n1-c1ccc(Cl)c(Cl)c1 ZINC000004053854 181067285 /nfs/dbraw/zinc/06/72/85/181067285.db2.gz SBWCQTDNVXSCPA-UHFFFAOYSA-N 0 2 320.179 4.255 50 0 DIAALN CCOc1cnc(-c2c(C)onc2-c2ccccc2Cl)o1 ZINC000005476096 181248216 /nfs/dbraw/zinc/24/82/16/181248216.db2.gz IAJIUHRXCAWELN-UHFFFAOYSA-N 0 2 304.733 4.357 50 0 DIAALN Cc1c(O)ccc2c(=O)c(Oc3ccc(Cl)cc3)coc12 ZINC000005955544 181300564 /nfs/dbraw/zinc/30/05/64/181300564.db2.gz WHGRADATGMNABZ-UHFFFAOYSA-N 0 2 302.713 4.253 50 0 biogenic DIAALN Fc1ccc(COc2cccc(-c3n[nH]c(=S)o3)c2)cc1 ZINC000013545441 181860793 /nfs/dbraw/zinc/86/07/93/181860793.db2.gz HTDYANBDNKDDTD-UHFFFAOYSA-N 0 2 302.330 4.117 50 0 DIAALN Cc1ccc2[nH+]c(C(=O)[O-])cc(Nc3cc(C)cc(C)c3)c2c1 ZINC000021657791 182282614 /nfs/dbraw/zinc/28/26/14/182282614.db2.gz ROZSMYMNPPGWKS-UHFFFAOYSA-N 0 2 306.365 4.024 50 0 DIAALN Cc1ccc2[nH+]c(C(=O)[O-])cc(Nc3ccc(C)c(C)c3)c2c1 ZINC000021657760 182282661 /nfs/dbraw/zinc/28/26/61/182282661.db2.gz OAXXREISDOMACF-UHFFFAOYSA-N 0 2 306.365 4.024 50 0 DIAALN O=C1CC(c2ccccc2)=NN1c1ccc(Br)cc1 ZINC000100758610 563553428 /nfs/dbraw/zinc/55/34/28/563553428.db2.gz HYRCVWDIUZJCAK-UHFFFAOYSA-N 0 2 315.170 4.007 50 0 DIAALN CC[C@@H](C)C[C@H](C)NC(=O)c1sccc1Br ZINC000088301819 185245007 /nfs/dbraw/zinc/24/50/07/185245007.db2.gz BPQHKMWNERHHIA-BDAKNGLRSA-N 0 2 304.253 4.065 50 0 DIAALN O=C(Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(F)cc1 ZINC000000469907 180800729 /nfs/dbraw/zinc/80/07/29/180800729.db2.gz VBCAXCFQQGIYOR-UHFFFAOYSA-N 0 2 300.116 4.090 50 0 DIAALN CCc1cc2c(=O)c(-c3ccc(Cl)cc3)coc2cc1O ZINC000005686754 181272253 /nfs/dbraw/zinc/27/22/53/181272253.db2.gz NKFUWFJYZVCCAU-UHFFFAOYSA-N 0 2 300.741 4.381 50 0 biogenic DIAALN CC(C)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000006599081 181359516 /nfs/dbraw/zinc/35/95/16/181359516.db2.gz RYAGDVMGCKBDED-UHFFFAOYSA-N 0 2 315.847 4.326 50 0 DIAALN O=C1NC(=S)SC1=Cc1cc(Cl)c(O)c(Cl)c1 ZINC000017124084 182076395 /nfs/dbraw/zinc/07/63/95/182076395.db2.gz GSJQEDCPPJYLPN-CLTKARDFSA-N 0 2 306.195 4.028 50 0 DIAALN CCCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000018107208 182093210 /nfs/dbraw/zinc/09/32/10/182093210.db2.gz APGAOWDCGIZQCE-UHFFFAOYSA-N 0 2 310.349 4.345 50 0 biogenic,in-vitro DIAALN O=c1c2c([nH]n1-c1ccc(Cl)cc1)-c1ccccc1SC2 ZINC000027979140 182501372 /nfs/dbraw/zinc/50/13/72/182501372.db2.gz JUINMUAIPTYUBI-UHFFFAOYSA-N 0 2 314.797 4.092 50 0 DIAALN CCc1cc2c(cc1O)occ(-c1nc3ccccc3s1)c2=O ZINC000000044168 563512041 /nfs/dbraw/zinc/51/20/41/563512041.db2.gz RNNAZOQXNOLIGU-UHFFFAOYSA-N 0 2 323.373 4.338 50 0 biogenic DIAALN CC1=NN(c2nc3ccccc3s2)C(=O)C1Cc1ccccc1 ZINC000100129769 563546516 /nfs/dbraw/zinc/54/65/16/563546516.db2.gz XGBYIUNVTNKRDX-UHFFFAOYSA-N 0 2 321.405 4.087 50 0 DIAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1Cc1ccccc1 ZINC000100129769 563546518 /nfs/dbraw/zinc/54/65/18/563546518.db2.gz XGBYIUNVTNKRDX-UHFFFAOYSA-N 0 2 321.405 4.087 50 0 DIAALN Cc1nc2c(-c3ccccc3)c[nH]n2c(=O)c1Cc1ccccc1 ZINC000101761045 563657295 /nfs/dbraw/zinc/65/72/95/563657295.db2.gz XSPDPQSNRBXFQP-UHFFFAOYSA-N 0 2 315.376 4.001 50 0 DIAALN Clc1scc(C[NH+]2CCC(c3cc[nH]n3)CC2)c1Cl ZINC000225465190 563756043 /nfs/dbraw/zinc/75/60/43/563756043.db2.gz RFEXAYLNIJXAGH-UHFFFAOYSA-N 0 2 316.257 4.158 50 0 DIAALN COc1cccc(NC(=S)Nc2ccccc2SC)c1 ZINC000007529909 563907991 /nfs/dbraw/zinc/90/79/91/563907991.db2.gz WADZYWAYCMMDFJ-UHFFFAOYSA-N 0 2 304.440 4.226 50 0 DIAALN Cc1cccc(NS(=O)(=O)c2c(Cl)cccc2Cl)c1 ZINC000003100565 563942130 /nfs/dbraw/zinc/94/21/30/563942130.db2.gz QIXOBPHQXYDPAS-UHFFFAOYSA-N 0 2 316.209 4.103 50 0 DIAALN CCc1oc2cc(O)ccc2c(=O)c1Oc1cc(C)cc(C)c1 ZINC000005686718 181271693 /nfs/dbraw/zinc/27/16/93/181271693.db2.gz WFOZHXIZZMCPFM-UHFFFAOYSA-N 0 2 310.349 4.470 50 0 DIAALN CCOc1ccc([C@H](C)NC(=S)Nc2ccccc2)cc1 ZINC000006934945 181408063 /nfs/dbraw/zinc/40/80/63/181408063.db2.gz FQXCLAJSOOHZHC-ZDUSSCGKSA-N 0 2 300.427 4.133 50 0 DIAALN CC(=O)Nc1ccc(-c2nc(NC3CCCC3)sc2C)cc1 ZINC000008225435 181537071 /nfs/dbraw/zinc/53/70/71/181537071.db2.gz UFAWQFFXNPVEMH-UHFFFAOYSA-N 0 2 315.442 4.431 50 0 DIAALN Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1Cl ZINC000007402389 563906159 /nfs/dbraw/zinc/90/61/59/563906159.db2.gz ULDVWSPTXSTRQH-UHFFFAOYSA-N 0 2 322.238 4.164 50 0 DIAALN O=C(c1cc(Br)ccc1O)c1ccccc1Cl ZINC000000058215 563212155 /nfs/dbraw/zinc/21/21/55/563212155.db2.gz JTYCQJZUXZTAEK-UHFFFAOYSA-N 0 2 311.562 4.039 50 0 DIAALN c1sc(Nc2ncccn2)nc1-c1ccc2ccccc2c1 ZINC000000613476 563269447 /nfs/dbraw/zinc/26/94/47/563269447.db2.gz UXPSCBKPRNMVSD-UHFFFAOYSA-N 0 2 304.378 4.497 50 0 DIAALN CC(=O)c1c(O)c(Cl)cc2c(-c3ccccc3)cc(=O)oc21 ZINC000013682040 563385830 /nfs/dbraw/zinc/38/58/30/563385830.db2.gz SOAJWQTXGIBMHP-UHFFFAOYSA-N 0 2 314.724 4.022 50 0 DIAALN Cc1ccc(C(O)=CC(=O)COc2ccc(Cl)cc2C)cc1 ZINC000000247842 563581778 /nfs/dbraw/zinc/58/17/78/563581778.db2.gz JIOMQEKWMYJUHG-UHFFFAOYSA-N 0 2 316.784 4.178 50 0 DIAALN O=C(CCc1ccccc1)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000000363721 563629891 /nfs/dbraw/zinc/62/98/91/563629891.db2.gz GUGQEIYXOGLKKY-UHFFFAOYSA-N 0 2 310.180 4.270 50 0 DIAALN CC1=C(C)N(c2c(Cl)cc(Cl)cc2Cl)NC(=O)O1 ZINC000001511105 1045548892 /nfs/dbraw/zinc/54/88/92/1045548892.db2.gz KQZPUBPAKFIDFG-UHFFFAOYSA-N 0 2 307.564 4.359 50 0 DIAALN COc1ccc(C=C(Cl)c2nc(=O)c3sccc3[nH]2)cc1 ZINC000096891395 185390562 /nfs/dbraw/zinc/39/05/62/185390562.db2.gz RHCNEONWZVEZHR-DHZHZOJOSA-N 0 2 318.785 4.142 50 0 DIAALN CC[C@H](C)C[C@H](C)NC(=O)c1sccc1Br ZINC000088301820 185245046 /nfs/dbraw/zinc/24/50/46/185245046.db2.gz BPQHKMWNERHHIA-IUCAKERBSA-N 0 2 304.253 4.065 50 0 DIAALN O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1cccs1 ZINC000004797227 181153282 /nfs/dbraw/zinc/15/32/82/181153282.db2.gz GCNFCIYJCJBHOI-UHFFFAOYSA-N 0 2 315.419 4.216 50 0 DIAALN COCCCn1c2c(c(=S)nc1-c1ccccc1)CCCC2 ZINC000005477576 181248092 /nfs/dbraw/zinc/24/80/92/181248092.db2.gz PAEJXBXBNGUXEV-UHFFFAOYSA-N 0 2 314.454 4.195 50 0 DIAALN CCc1sc2[nH]c(=S)n(C3CCCCC3)c(=O)c2c1C ZINC000005925221 181296478 /nfs/dbraw/zinc/29/64/78/181296478.db2.gz OMYONDCRILBWPC-UHFFFAOYSA-N 0 2 308.472 4.497 50 0 DIAALN C[C@H]1CCc2c(sc3[nH]c(=S)n(C4CCCC4)c(=O)c23)C1 ZINC000005926461 181296702 /nfs/dbraw/zinc/29/67/02/181296702.db2.gz FRXFGMWTNXDVCD-VIFPVBQESA-N 0 2 320.483 4.360 50 0 DIAALN CCCCCn1c(=O)c2c3c(sc2[nH]c1=S)CCCC3 ZINC000006016327 181306371 /nfs/dbraw/zinc/30/63/71/181306371.db2.gz QXJPPQMSOQRUKO-UHFFFAOYSA-N 0 2 308.472 4.190 50 0 DIAALN Cc1ccc(N[C@H]2CCCN(C(=O)c3cccs3)C2)cc1C ZINC000012437762 181763036 /nfs/dbraw/zinc/76/30/36/181763036.db2.gz OBAIJYPSOFGHNK-INIZCTEOSA-N 0 2 314.454 4.082 50 0 DIAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1CCC(C)C ZINC000100786046 563601128 /nfs/dbraw/zinc/60/11/28/563601128.db2.gz BBMKLTTYCHIKTJ-LBPRGKRZSA-N 0 2 301.415 4.071 50 0 DIAALN O=S(=O)(Nc1ccccc1-c1ccccc1)c1cccs1 ZINC000000609125 563268259 /nfs/dbraw/zinc/26/82/59/563268259.db2.gz HLGPWHYINLLTEO-UHFFFAOYSA-N 0 2 315.419 4.216 50 0 DIAALN Cc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2)cc1 ZINC000008559625 563348037 /nfs/dbraw/zinc/34/80/37/563348037.db2.gz WKPYKBWBSIHFTB-UHFFFAOYSA-N 0 2 307.378 4.163 50 0 DIAALN Cc1ccc(-c2cc(=O)n(-c3nc4ccccc4s3)[nH]2)cc1 ZINC000008559625 563348038 /nfs/dbraw/zinc/34/80/38/563348038.db2.gz WKPYKBWBSIHFTB-UHFFFAOYSA-N 0 2 307.378 4.163 50 0 DIAALN Cc1ccc(C(=O)C=C(O)c2ccc(C(C)(C)C)cc2)c(O)c1 ZINC000100637404 563552415 /nfs/dbraw/zinc/55/24/15/563552415.db2.gz JCGZQMVVCZISGZ-UHFFFAOYSA-N 0 2 310.393 4.454 50 0 DIAALN O=c1c2ccc(Cl)cc2[nH]c(=S)n1CCC1=CCCCC1 ZINC000000425266 563612600 /nfs/dbraw/zinc/61/26/00/563612600.db2.gz HQOPYEXMXURNHR-UHFFFAOYSA-N 0 2 320.845 4.229 50 0 DIAALN O=C(N[C@H](c1ccccc1)c1cccc(Cl)c1)C(F)(F)F ZINC000004996931 1042129731 /nfs/dbraw/zinc/12/97/31/1042129731.db2.gz ILQAUYGYJVFPHM-CYBMUJFWSA-N 0 2 313.706 4.108 50 0 DIAALN COc1ccc(C(O)=CC(=O)c2ccc3ccccc3c2O)cc1 ZINC000003984263 181060780 /nfs/dbraw/zinc/06/07/80/181060780.db2.gz JRHSIUOBVWRNOS-UHFFFAOYSA-N 0 2 320.344 4.010 50 0 biogenic DIAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1CCC(C)C ZINC000004811038 181154676 /nfs/dbraw/zinc/15/46/76/181154676.db2.gz BBMKLTTYCHIKTJ-GFCCVEGCSA-N 0 2 301.415 4.071 50 0 DIAALN Cc1oc2c(C)c(O)ccc2c(=O)c1Oc1ccc(F)cc1 ZINC000006556306 181354537 /nfs/dbraw/zinc/35/45/37/181354537.db2.gz YAEYVHYAOOUTFP-UHFFFAOYSA-N 0 2 300.285 4.047 50 0 DIAALN Cc1c(Cl)cccc1NC(=O)COC(=O)CC1CCCCC1 ZINC000006932820 181407705 /nfs/dbraw/zinc/40/77/05/181407705.db2.gz UVIGZICTIXUHCR-UHFFFAOYSA-N 0 2 323.820 4.101 50 0 DIAALN O=C(Cn1ccc2ccc(Cl)cc21)Nc1ccccc1F ZINC000032100803 182634942 /nfs/dbraw/zinc/63/49/42/182634942.db2.gz VUEDOYRVZCXVCR-UHFFFAOYSA-N 0 2 302.736 4.073 50 0 DIAALN Cc1ccc(Cn2c(=O)c3oc4ccccc4c3[nH]c2=S)cc1 ZINC000100892748 257242008 /nfs/dbraw/zinc/24/20/08/257242008.db2.gz CNJRVBOBOVRPCQ-UHFFFAOYSA-N 0 2 322.389 4.162 50 0 DIAALN COc1ccc(C(=O)C=C(O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000000000973 563211174 /nfs/dbraw/zinc/21/11/74/563211174.db2.gz XNEFYCZVKIDDMS-UHFFFAOYSA-N 0 2 310.393 4.448 50 0 fda DIAALN Cc1ccc2ccccc2c1NS(=O)(=O)c1cccs1 ZINC000001396304 563282139 /nfs/dbraw/zinc/28/21/39/563282139.db2.gz ITONRCGCZCIYDF-UHFFFAOYSA-N 0 2 303.408 4.011 50 0 DIAALN CC(C)=CCc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O ZINC000002570135 563309718 /nfs/dbraw/zinc/30/97/18/563309718.db2.gz OBGPEBYHGIUFBN-UHFFFAOYSA-N 0 2 322.360 4.380 50 0 biogenic,in-vitro DIAALN Cc1cnccc1NC(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000097103415 563505346 /nfs/dbraw/zinc/50/53/46/563505346.db2.gz UXWZBKGCPMPIRD-UHFFFAOYSA-N 0 2 312.156 4.046 50 0 DIAALN CC1=NN(c2ccc(F)cc2)C(=O)C1Cc1ccc(Cl)cc1 ZINC000100072246 563545885 /nfs/dbraw/zinc/54/58/85/563545885.db2.gz ZEXLTUVPIDHXOQ-UHFFFAOYSA-N 0 2 316.763 4.270 50 0 DIAALN O=c1cc(-c2ccccc2)nc2c(-c3ccc(Cl)cc3)c[nH]n21 ZINC000100962655 563647344 /nfs/dbraw/zinc/64/73/44/563647344.db2.gz ZWCHISUQTDMGAB-UHFFFAOYSA-N 0 2 321.767 4.422 50 0 DIAALN O=C(NOCc1ccccc1)C(c1ccccc1)c1ccccc1 ZINC000008096681 563946663 /nfs/dbraw/zinc/94/66/63/563946663.db2.gz UKGFGVMYGBTFIH-UHFFFAOYSA-N 0 2 317.388 4.067 50 0 DIAALN Cc1c[nH+]c([C@@H]2CC[N@H+](Cc3ccc(F)cc3F)C2)n1C(C)C ZINC000581815718 1051321291 /nfs/dbraw/zinc/32/12/91/1051321291.db2.gz GVZBOEFKPKGFHD-OAHLLOKOSA-N 0 2 319.399 4.040 50 0 DIAALN CC[C@@H](C)C[C@@H](C)NC(=O)c1sccc1Br ZINC000088301817 185245045 /nfs/dbraw/zinc/24/50/45/185245045.db2.gz BPQHKMWNERHHIA-RKDXNWHRSA-N 0 2 304.253 4.065 50 0 DIAALN CC[C@H](C)C[C@@H](C)NC(=O)c1sccc1Br ZINC000088301818 185245083 /nfs/dbraw/zinc/24/50/83/185245083.db2.gz BPQHKMWNERHHIA-DTWKUNHWSA-N 0 2 304.253 4.065 50 0 DIAALN CCc1ccc(Oc2c(=O)c3ccc(O)cc3oc2CC)cc1 ZINC000005686789 181272139 /nfs/dbraw/zinc/27/21/39/181272139.db2.gz RBBBDACEEGEXQW-UHFFFAOYSA-N 0 2 310.349 4.416 50 0 DIAALN O=c1c2c3c(sc2[nH]c(=S)n1C1CCCC1)CCCC3 ZINC000006015950 181306459 /nfs/dbraw/zinc/30/64/59/181306459.db2.gz ANPYKVSFQBSBNP-UHFFFAOYSA-N 0 2 306.456 4.114 50 0 DIAALN CC(C)CCn1c(=O)c2c3c(sc2[nH]c1=S)CCCC3 ZINC000006459350 181342919 /nfs/dbraw/zinc/34/29/19/181342919.db2.gz OAYMHEFLKVEHCJ-UHFFFAOYSA-N 0 2 308.472 4.045 50 0 DIAALN Cc1oc2c(C)c(O)ccc2c(=O)c1Oc1ccccc1F ZINC000006556307 181354047 /nfs/dbraw/zinc/35/40/47/181354047.db2.gz IZZCBQNGYBTUAD-UHFFFAOYSA-N 0 2 300.285 4.047 50 0 DIAALN O=C(Oc1ccccc1)c1cccnc1Sc1ccccc1 ZINC000007000210 181431297 /nfs/dbraw/zinc/43/12/97/181431297.db2.gz BQFYBEZCIUJDJO-UHFFFAOYSA-N 0 2 307.374 4.452 50 0 DIAALN Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccccc1F ZINC000016130551 182035143 /nfs/dbraw/zinc/03/51/43/182035143.db2.gz BVDQJEUPGHZDAE-UHFFFAOYSA-N 0 2 307.390 4.058 50 0 DIAALN Cc1cc2c([nH]c(=S)n(CCCc3ccccc3)c2=O)s1 ZINC000017054049 182072286 /nfs/dbraw/zinc/07/22/86/182072286.db2.gz XUVZSBXRGMUUIO-UHFFFAOYSA-N 0 2 316.451 4.062 50 0 DIAALN O=C([O-])c1c[nH+]c2ccc(Cl)cc2c1Nc1cccc(O)c1 ZINC000019793874 182149920 /nfs/dbraw/zinc/14/99/20/182149920.db2.gz FHXDJNSRFUSASC-UHFFFAOYSA-N 0 2 314.728 4.036 50 0 DIAALN O=C([O-])c1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O ZINC000020068867 182184274 /nfs/dbraw/zinc/18/42/74/182184274.db2.gz YYIHFZGBMOICLI-UHFFFAOYSA-N 0 2 314.728 4.036 50 0 DIAALN Cc1oc2cc(O)ccc2c(=O)c1Oc1ccc(Cl)cc1 ZINC000000162668 563226338 /nfs/dbraw/zinc/22/63/38/563226338.db2.gz OJAZWWUNVFKXOF-UHFFFAOYSA-N 0 2 302.713 4.253 50 0 DIAALN Cc1ccccc1-c1nnc(Nc2ccc(F)c(F)c2F)o1 ZINC000014165948 563396908 /nfs/dbraw/zinc/39/69/08/563396908.db2.gz RAYNAEHCISPXCA-UHFFFAOYSA-N 0 2 305.259 4.206 50 0 DIAALN CC1=NN(c2ccc(F)cc2)C(=O)C1Cc1cccc(Cl)c1 ZINC000100072253 563545851 /nfs/dbraw/zinc/54/58/51/563545851.db2.gz NQCSHNYMWVMZOH-UHFFFAOYSA-N 0 2 316.763 4.270 50 0 DIAALN O=c1c2sc3ccccc3c2[nH]c(=S)n1C1CCCC1 ZINC000000424667 563612131 /nfs/dbraw/zinc/61/21/31/563612131.db2.gz FZFOQXBMRDHCQH-UHFFFAOYSA-N 0 2 302.424 4.389 50 0 DIAALN O=c1c2ccc(O)cc2occ1-c1ccc(Cl)cc1Cl ZINC000005731224 181277684 /nfs/dbraw/zinc/27/76/84/181277684.db2.gz QMSGNLMBWFRALO-UHFFFAOYSA-N 0 2 307.132 4.472 50 0 DIAALN CCn1c(=O)c2c(C)c(-c3ccccc3)sc2[nH]c1=S ZINC000006648729 181364829 /nfs/dbraw/zinc/36/48/29/181364829.db2.gz FEEDJVIEAUEBGD-UHFFFAOYSA-N 0 2 302.424 4.116 50 0 DIAALN O=C(c1ccco1)N1CCC[C@@H](CCc2c(F)cccc2F)C1 ZINC000012442519 181762660 /nfs/dbraw/zinc/76/26/60/181762660.db2.gz CREUFIFKCRZCOR-ZDUSSCGKSA-N 0 2 319.351 4.043 50 0 DIAALN CCCn1c(=O)c2c([nH]c1=S)sc(C)c2-c1ccccc1 ZINC000017054046 182072255 /nfs/dbraw/zinc/07/22/55/182072255.db2.gz JVMOHSMVIPECJA-UHFFFAOYSA-N 0 2 316.451 4.132 50 0 DIAALN O=C([O-])c1c[nH+]c2ccc(Cl)cc2c1Nc1ccccc1F ZINC000019793870 182149994 /nfs/dbraw/zinc/14/99/94/182149994.db2.gz QXWSZMMAJYJZEB-UHFFFAOYSA-N 0 2 316.719 4.469 50 0 DIAALN Cc1ccc2[nH+]c(C(=O)[O-])cc(Nc3ccc(N(C)C)cc3)c2c1 ZINC000021657780 182282659 /nfs/dbraw/zinc/28/26/59/182282659.db2.gz MMUHUPARWYTPQL-UHFFFAOYSA-N 0 2 321.380 4.051 50 0 DIAALN CSc1ccccc1NC(=S)Nc1cccc(C(C)=O)c1 ZINC000000610992 563699406 /nfs/dbraw/zinc/69/94/06/563699406.db2.gz MVNBSBMEUCMDDP-UHFFFAOYSA-N 0 2 316.451 4.420 50 0 DIAALN CSc1ccccc1NC(=S)Nc1ccc(F)cc1F ZINC000002855487 563315090 /nfs/dbraw/zinc/31/50/90/563315090.db2.gz XWOCXHSDHCXEHD-UHFFFAOYSA-N 0 2 310.394 4.496 50 0 DIAALN Cc1cc(C(F)(F)F)nc(Nc2nc3ccccc3s2)n1 ZINC000017783426 563414867 /nfs/dbraw/zinc/41/48/67/563414867.db2.gz TWBUONOBOQAMRP-UHFFFAOYSA-N 0 2 310.304 4.157 50 0 DIAALN O=C(N[C@@H](c1ccccc1)c1cccc(Cl)c1)C(F)(F)F ZINC000004996929 1042129393 /nfs/dbraw/zinc/12/93/93/1042129393.db2.gz ILQAUYGYJVFPHM-ZDUSSCGKSA-N 0 2 313.706 4.108 50 0 DIAALN CCCCc1cc2c(cc1O)occ(-c1csc(C)n1)c2=O ZINC000005850208 181289926 /nfs/dbraw/zinc/28/99/26/181289926.db2.gz OAAKSYZSODQGDE-UHFFFAOYSA-N 0 2 315.394 4.273 50 0 biogenic DIAALN C[C@@H]1CCc2c(sc3[nH]c(=S)n(C4CCCC4)c(=O)c23)C1 ZINC000005926410 181296326 /nfs/dbraw/zinc/29/63/26/181296326.db2.gz FRXFGMWTNXDVCD-SECBINFHSA-N 0 2 320.483 4.360 50 0 DIAALN CCCCCn1c(=O)c2c3c(sc2[nH]c1=S)C[C@@H](C)CC3 ZINC000017056307 182073264 /nfs/dbraw/zinc/07/32/64/182073264.db2.gz YSXYXLRHWZNLBM-JTQLQIEISA-N 0 2 322.499 4.436 50 0 DIAALN CC(C)c1nc2sc3c([nH]c(=S)[nH]c3=O)c2c2c1CCC2 ZINC000018062281 182091461 /nfs/dbraw/zinc/09/14/61/182091461.db2.gz YJHAKBFQXQBSNZ-UHFFFAOYSA-N 0 2 317.439 4.220 50 0 DIAALN Cc1nc2cc(Cl)ccc2cc1C(=O)N1CCC[C@H](C)C1 ZINC000024487181 182382080 /nfs/dbraw/zinc/38/20/80/182382080.db2.gz VBCFJPFQWGESCZ-NSHDSACASA-N 0 2 302.805 4.069 50 0 DIAALN C[C@H]1CCCC[C@@H]1NC(=O)CCC(=O)c1ccc(Cl)s1 ZINC000026749378 182452576 /nfs/dbraw/zinc/45/25/76/182452576.db2.gz UFMHZZPUICZKCB-QWRGUYRKSA-N 0 2 313.850 4.059 50 0 DIAALN O=C(c1cc(Cl)ccc1O)c1ccccc1Br ZINC000000058213 563212263 /nfs/dbraw/zinc/21/22/63/563212263.db2.gz GBQHJGZKBNIMOF-UHFFFAOYSA-N 0 2 311.562 4.039 50 0 DIAALN O=c1c2oc3ccccc3c2[nH]c(=S)n1CCc1ccccc1 ZINC000004370972 563374567 /nfs/dbraw/zinc/37/45/67/563374567.db2.gz RAPRESSMAUTGPW-UHFFFAOYSA-N 0 2 322.389 4.048 50 0 DIAALN Cc1cc(C)c(/C(O)=C/c2nc3ccccc3oc2=O)c(C)c1 ZINC000102895329 1041505077 /nfs/dbraw/zinc/50/50/77/1041505077.db2.gz NUMBPHFVYXITRG-YBEGLDIGSA-N 0 2 307.349 4.169 50 0 DIAALN Cc1cc(C)c2c(-c3oc4ccccc4c3O)cc(=O)oc2c1C ZINC000253403774 186307706 /nfs/dbraw/zinc/30/77/06/186307706.db2.gz HKRAGOMFTSSNBL-FQEVSTJZSA-N 0 2 320.344 4.035 50 0 biogenic DIAALN CCCCCOc1ccc(C2=NN(c3ccccc3)C(=O)C2)cc1 ZINC000004774883 181150648 /nfs/dbraw/zinc/15/06/48/181150648.db2.gz BSJIUDURPZNWSZ-UHFFFAOYSA-N 0 2 322.408 4.397 50 0 DIAALN CCCc1oc2cc(O)ccc2c(=O)c1Oc1ccc(F)cc1 ZINC000005686262 181272398 /nfs/dbraw/zinc/27/23/98/181272398.db2.gz SXRHSKQJXGYEDX-UHFFFAOYSA-N 0 2 314.312 4.383 50 0 DIAALN CCCCCCn1c(=O)c2c3c(sc2[nH]c1=S)CCC3 ZINC000006016326 181306064 /nfs/dbraw/zinc/30/60/64/181306064.db2.gz XRQZXBAWFFSIET-UHFFFAOYSA-N 0 2 308.472 4.190 50 0 DIAALN CC[C@H](C)n1c(=O)c2c3c(sc2[nH]c1=S)CCCCC3 ZINC000006016532 181306152 /nfs/dbraw/zinc/30/61/52/181306152.db2.gz WNVVRBNEHYWVHG-VIFPVBQESA-N 0 2 308.472 4.360 50 0 DIAALN CC(C)CCn1c(=O)c2c3c(sc2[nH]c1=S)C[C@@H](C)CC3 ZINC000006295083 181327254 /nfs/dbraw/zinc/32/72/54/181327254.db2.gz NAYUFDKNQOJCNA-JTQLQIEISA-N 0 2 322.499 4.291 50 0 DIAALN Cc1oc2cc(O)ccc2c(=O)c1-c1c(F)cccc1Cl ZINC000006383626 181336726 /nfs/dbraw/zinc/33/67/26/181336726.db2.gz RFJXFLGJKBKPCU-UHFFFAOYSA-N 0 2 304.704 4.267 50 0 DIAALN CCc1cc2c(cc1O)occ(-c1ccc3ccccc3n1)c2=O ZINC000006519582 181348481 /nfs/dbraw/zinc/34/84/81/181348481.db2.gz XQDACQSBFZFYBI-UHFFFAOYSA-N 0 2 317.344 4.276 50 0 biogenic DIAALN Cc1ccccc1-c1c(=O)c2ccc(O)cc2oc1C(F)(F)F ZINC000006557091 181354275 /nfs/dbraw/zinc/35/42/75/181354275.db2.gz GVKVZNZXUONQJU-UHFFFAOYSA-N 0 2 320.266 4.493 50 0 DIAALN CCC[C@H](c1ccccn1)N(C)C(=O)Nc1cccc(OC)c1 ZINC000069442753 184515103 /nfs/dbraw/zinc/51/51/03/184515103.db2.gz QMCQBBXAQKCREE-QGZVFWFLSA-N 0 2 313.401 4.095 50 0 DIAALN CC(C)(C)c1cc(=O)n(-c2nc3ccc(Cl)cc3s2)[nH]1 ZINC000000107052 563217972 /nfs/dbraw/zinc/21/79/72/563217972.db2.gz PZAXHXFHBHHFNG-UHFFFAOYSA-N 0 2 307.806 4.089 50 0 DIAALN CC1(C)C=Cc2cc(-c3coc4cc(O)ccc4c3=O)ccc2O1 ZINC000013408703 563381223 /nfs/dbraw/zinc/38/12/23/563381223.db2.gz PWAACAMQKVIVPZ-UHFFFAOYSA-N 0 2 320.344 4.350 50 0 biogenic,in-vitro DIAALN CC(C)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000000470547 563448219 /nfs/dbraw/zinc/44/82/19/563448219.db2.gz BGTRSNJLDCFGHG-UHFFFAOYSA-N 0 2 315.847 4.326 50 0 DIAALN Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21 ZINC000100623600 563552111 /nfs/dbraw/zinc/55/21/11/563552111.db2.gz OGWAVYRLKFWRKO-UHFFFAOYSA-N 0 2 317.797 4.049 50 0 DIAALN O=c1c2sccc2[nH]c(=S)n1CCc1ccc(Cl)cc1 ZINC000048765289 563812119 /nfs/dbraw/zinc/81/21/19/563812119.db2.gz JAVSQMASOUNDHZ-UHFFFAOYSA-N 0 2 322.842 4.017 50 0 DIAALN O=c1c2c3c(sc2[nH]c(=S)n1C1CCCCC1)CCC3 ZINC000002586364 180937726 /nfs/dbraw/zinc/93/77/26/180937726.db2.gz CMNFIEKHTNWCFD-UHFFFAOYSA-N 0 2 306.456 4.114 50 0 DIAALN Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000003327028 181006296 /nfs/dbraw/zinc/00/62/96/181006296.db2.gz VOCNCIAHKYLHAL-UHFFFAOYSA-N 0 2 322.238 4.164 50 0 DIAALN CCCn1nc(NC(=O)C(C)(C)C)c2cc3ccc(C)cc3nc21 ZINC000005478670 181247835 /nfs/dbraw/zinc/24/78/35/181247835.db2.gz USFGTMOGHXSVAZ-UHFFFAOYSA-N 0 2 324.428 4.288 50 0 DIAALN O=C(c1ccc2ccccc2c1)N1CCO[C@H](c2ccccc2)C1 ZINC000012441540 181762852 /nfs/dbraw/zinc/76/28/52/181762852.db2.gz WANAWIBXWDPYRH-FQEVSTJZSA-N 0 2 317.388 4.054 50 0 DIAALN O=C([O-])c1ccc(NNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000020032072 182182050 /nfs/dbraw/zinc/18/20/50/182182050.db2.gz FDICMJFCEKRBRK-UHFFFAOYSA-N 0 2 313.744 4.025 50 0 DIAALN O=c1c2cc(Cl)c(Cl)cc2[nH]c(O)c1-c1ccccc1 ZINC000000087771 563215283 /nfs/dbraw/zinc/21/52/83/563215283.db2.gz PXBMGCGBUZNOQN-UHFFFAOYSA-N 0 2 306.148 4.208 50 0 DIAALN O=c1[nH]c2cc(Cl)c(Cl)cc2c(O)c1-c1ccccc1 ZINC000000087771 563215287 /nfs/dbraw/zinc/21/52/87/563215287.db2.gz PXBMGCGBUZNOQN-UHFFFAOYSA-N 0 2 306.148 4.208 50 0 DIAALN O=C(c1c(O)c(Cl)cc(Br)c1Cl)C1CC1 ZINC000232318537 1038922373 /nfs/dbraw/zinc/92/23/73/1038922373.db2.gz HZCSIEOGPNMQCV-UHFFFAOYSA-N 0 2 309.974 4.054 50 0 DIAALN O=c1nc(-c2ccccn2)[nH]c2cc(-c3ccccc3)sc21 ZINC000053846424 1046405903 /nfs/dbraw/zinc/40/59/03/1046405903.db2.gz QXKSVLOBCFMUJI-UHFFFAOYSA-N 0 2 305.362 4.126 50 0 DIAALN