smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-n2cc([O-])c(C(=O)NCCc3cn(Cc4ccc(Cl)cc4)cn3)n2)cc1 ZINC001305811706 1069341651 /nfs/dbraw/zinc/34/16/51/1069341651.db2.gz PPHSBYOJVSVGTH-UHFFFAOYSA-N -1 0 451.914 3.457 20 0 JGADRM C[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1[O-])c1nc2cc(Cl)c(Cl)cc2[nH]1 ZINC001298241933 1064147686 /nfs/dbraw/zinc/14/76/86/1064147686.db2.gz IGJXLOHDJUWKDI-SECBINFHSA-N -1 0 457.339 3.317 20 0 JGADRM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)N[C@H]([C@H](CO)C2CC2)C2CC2)c1 ZINC001298275470 1064165987 /nfs/dbraw/zinc/16/59/87/1064165987.db2.gz QWCPRIJLNBWXRB-OFNKIYASSA-N -1 0 458.580 3.331 20 0 JGADRM O=C(NC1(Cc2cccc(F)c2)CCOCC1)c1cnc(I)c([O-])c1 ZINC001298324263 1064198942 /nfs/dbraw/zinc/19/89/42/1064198942.db2.gz YPFKUHXZFQJXMA-UHFFFAOYSA-N -1 0 456.255 3.053 20 0 JGADRM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)NCc2ccc3cnn(C)c3c2)c1 ZINC001298416678 1064242553 /nfs/dbraw/zinc/24/25/53/1064242553.db2.gz MUCYIHBZHVCKRC-UHFFFAOYSA-N -1 0 450.520 3.313 20 0 JGADRM CC(C)(NC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1[O-])C(=O)c1ccccc1 ZINC001298428265 1064247879 /nfs/dbraw/zinc/24/78/79/1064247879.db2.gz NODFQTAQEFMPTL-UHFFFAOYSA-N -1 0 452.532 3.262 20 0 JGADRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@H]2CCO[C@@H](c3cnn(C)c3)C2)cc1 ZINC001298554985 1064321180 /nfs/dbraw/zinc/32/11/80/1064321180.db2.gz VEDVAVMXFFAPJE-PGRDOPGGSA-N -1 0 454.552 3.179 20 0 JGADRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@H]2CCO[C@H](c3cnn(C)c3)C2)cc1 ZINC001298554983 1064321358 /nfs/dbraw/zinc/32/13/58/1064321358.db2.gz VEDVAVMXFFAPJE-AVRDEDQJSA-N -1 0 454.552 3.179 20 0 JGADRM O=C(N[C@H](CCO)c1ccc(Cl)cc1)c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC001298709207 1064514918 /nfs/dbraw/zinc/51/49/18/1064514918.db2.gz MMMVWMCSRKLWOO-QGZVFWFLSA-N -1 0 451.957 3.451 20 0 JGADRM O=C(Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1)NC[C@@]1(CO)C[C@@H]1c1ccccc1 ZINC001298712161 1064518585 /nfs/dbraw/zinc/51/85/85/1064518585.db2.gz OSVAGFYPWGRVNG-NFBKMPQASA-N -1 0 456.589 3.374 20 0 JGADRM O=C(Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1)NC[C@@]1(CO)C[C@H]1c1ccccc1 ZINC001298712165 1064518767 /nfs/dbraw/zinc/51/87/67/1064518767.db2.gz OSVAGFYPWGRVNG-NZQKXSOJSA-N -1 0 456.589 3.374 20 0 JGADRM O=C(N[C@H]1COc2ccccc2[C@H]1O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC001298765829 1064574351 /nfs/dbraw/zinc/57/43/51/1064574351.db2.gz FFRNOMOJYDOVQR-PZJWPPBQSA-N -1 0 458.923 3.365 20 0 JGADRM COc1cc(NC(=O)CN(C)C(=O)c2nn(-c3ccc(C(C)C)cc3)cc2[O-])cc(OC)c1 ZINC001298832740 1064635700 /nfs/dbraw/zinc/63/57/00/1064635700.db2.gz RSKIEYQQQMDICH-UHFFFAOYSA-N -1 0 452.511 3.429 20 0 JGADRM O=C(Nc1ccc(F)c(N2CCCNC2=O)c1)c1cccc(I)c1[O-] ZINC001298840742 1064642897 /nfs/dbraw/zinc/64/28/97/1064642897.db2.gz HCXNKRVPIQMAMS-UHFFFAOYSA-N -1 0 455.227 3.308 20 0 JGADRM COc1ccccc1NS(=O)(=O)c1ccc([O-])c(C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)c1 ZINC001298868108 1064671622 /nfs/dbraw/zinc/67/16/22/1064671622.db2.gz DWBLRSUAJQCLEF-OYHNWAKOSA-N -1 0 456.520 3.054 20 0 JGADRM C[C@@H](NC(=O)c1cccc([N-]S(=O)(=O)c2cccs2)c1)C(=O)NCCc1ccccc1 ZINC001298978067 1064765323 /nfs/dbraw/zinc/76/53/23/1064765323.db2.gz HLTPKXYZLYDRRF-MRXNPFEDSA-N -1 0 457.577 3.026 20 0 JGADRM CCc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCc3cnc(C)cn3)ccc2OC)cc1 ZINC001299049026 1064839924 /nfs/dbraw/zinc/83/99/24/1064839924.db2.gz YMQSSFHKWATRCQ-UHFFFAOYSA-N -1 0 454.552 3.129 20 0 JGADRM CC(C)(C)[C@@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1)c1nc(=O)o[n-]1 ZINC001299826408 1065019551 /nfs/dbraw/zinc/01/95/51/1065019551.db2.gz AFAMEGMPCJSQMG-WFASDCNBSA-N -1 0 455.342 3.426 20 0 JGADRM CCCCc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)Cc3nc(=O)o[n-]3)ccc2C)cc1 ZINC001299928706 1065191031 /nfs/dbraw/zinc/19/10/31/1065191031.db2.gz HMOPINSOAQUXQI-UHFFFAOYSA-N -1 0 458.540 3.087 20 0 JGADRM O=C([N-][C@H]1CC[C@@H](C(F)(F)F)N(C(=O)c2csc(Nc3ccccn3)n2)C1)C(F)(F)F ZINC001300825203 1065554105 /nfs/dbraw/zinc/55/41/05/1065554105.db2.gz GPNCPOHYQKABTN-ONGXEEELSA-N -1 0 467.395 3.496 20 0 JGADRM Nc1cc(Br)ccc1C(=O)N1C[C@@H]([N-]C(=O)C(F)(F)F)CC[C@H]1C(F)(F)F ZINC001300827816 1065556808 /nfs/dbraw/zinc/55/68/08/1065556808.db2.gz CMNAAWGOYHGHQN-KWQFWETISA-N -1 0 462.188 3.245 20 0 JGADRM O=C(CCCc1ccc2c(c1)CC(=O)N2)N1C[C@@H]([N-]C(=O)C(F)(F)F)CC[C@H]1C(F)(F)F ZINC001300828044 1065556861 /nfs/dbraw/zinc/55/68/61/1065556861.db2.gz WFUNXMNOOAAHBU-ZFWWWQNUSA-N -1 0 465.394 3.104 20 0 JGADRM O=C([N-][C@H]1CC[C@@H](C(F)(F)F)N(C(=O)c2cc(C(=O)c3ccccc3)c[nH]2)C1)C(F)(F)F ZINC001300828214 1065556916 /nfs/dbraw/zinc/55/69/16/1065556916.db2.gz FIBGVAXEFNIUOU-ZFWWWQNUSA-N -1 0 461.362 3.460 20 0 JGADRM O=C(NCCc1cccc2c1OC(F)(F)O2)c1cccc([N-]S(=O)(=O)C(F)(F)F)c1 ZINC001301017268 1065851196 /nfs/dbraw/zinc/85/11/96/1065851196.db2.gz RCXRPNRNALRXPJ-UHFFFAOYSA-N -1 0 452.357 3.242 20 0 JGADRM O=C([N-][C@@H]1CN(C(=O)c2ccc(S(=O)(=O)C3CC3)cc2)CC[C@@H]1c1ccccc1)C(F)(F)F ZINC001301058268 1065910155 /nfs/dbraw/zinc/91/01/55/1065910155.db2.gz AZMUAHZBKYAFLH-WOJBJXKFSA-N -1 0 480.508 3.300 20 0 JGADRM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)NC[C@H](O)[C@H](C)c2ccccc2)c1 ZINC001301354338 1066143062 /nfs/dbraw/zinc/14/30/62/1066143062.db2.gz MVFUREBTWWMXMI-VGSWGCGISA-N -1 0 454.548 3.390 20 0 JGADRM O=C(NC[C@H](n1cccn1)C(F)(F)F)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC001301404896 1066186972 /nfs/dbraw/zinc/18/69/72/1066186972.db2.gz FQKQBHFKYOHGQI-KRWDZBQOSA-N -1 0 456.421 3.356 20 0 JGADRM Cc1nc(-c2ncccn2)[n-]c(=O)c1CC(=O)NCC/C=C/c1ccc(Br)cc1 ZINC001301412032 1066200928 /nfs/dbraw/zinc/20/09/28/1066200928.db2.gz KWQJCZJAYHWKAJ-GORDUTHDSA-N -1 0 454.328 3.472 20 0 JGADRM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)N2CCCc3cc[nH]c(=O)c32)c1 ZINC001301631477 1066493415 /nfs/dbraw/zinc/49/34/15/1066493415.db2.gz FDRASDUWSGRQNY-UHFFFAOYSA-N -1 0 453.520 3.498 20 0 JGADRM COc1ccc(-n2cc([O-])c(C(=O)N[C@@H]3C[C@H]4CC[C@@H]([C@H]3C)N4C(=O)OC(C)(C)C)n2)cc1 ZINC001302198446 1066690134 /nfs/dbraw/zinc/69/01/34/1066690134.db2.gz SOMVWRFQKDHQRF-WLWJZTKJSA-N -1 0 456.543 3.493 20 0 JGADRM COc1ccc(-n2cc([O-])c(C(=O)N[C@@H]3C[C@H]4CC[C@@H]([C@@H]3C)N4C(=O)OC(C)(C)C)n2)cc1 ZINC001302198445 1066690177 /nfs/dbraw/zinc/69/01/77/1066690177.db2.gz SOMVWRFQKDHQRF-OPNNQBFTSA-N -1 0 456.543 3.493 20 0 JGADRM CC(C)(C)OC(=O)N1CCOc2cc(NC(=O)c3cccc(-c4nc(=O)o[n-]4)c3)ccc2C1 ZINC001302236455 1066756225 /nfs/dbraw/zinc/75/62/25/1066756225.db2.gz HAKKIJOBQLXENH-UHFFFAOYSA-N -1 0 452.467 3.412 20 0 JGADRM O=C(Nc1nccc(Br)c1[O-])[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12 ZINC001301837550 1066808960 /nfs/dbraw/zinc/80/89/60/1066808960.db2.gz LFMXFJBVOCWNBW-SCLBCKFNSA-N -1 0 452.305 3.218 20 0 JGADRM O=C(c1ccc(Cl)cc1[N-]S(=O)(=O)c1ccccc1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 ZINC001302336151 1066936027 /nfs/dbraw/zinc/93/60/27/1066936027.db2.gz JZROTRPCEVUPOT-FGZHOGPDSA-N -1 0 472.950 3.405 20 0 JGADRM O=C(N[C@@H](Cc1ccccc1)c1n[nH]c(=O)[n-]1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC001302342744 1066941448 /nfs/dbraw/zinc/94/14/48/1066941448.db2.gz IBFWJPYGPFFZQA-MJGOQNOKSA-N -1 0 453.930 3.116 20 0 JGADRM O=C(CCCCCn1c(=O)c2ccccc2[n-]c1=S)N[C@H]1C[C@@](CO)(c2ccccc2)C1 ZINC001303961645 1067015876 /nfs/dbraw/zinc/01/58/76/1067015876.db2.gz PDZKTNQSONCKAY-KJDSRRNHSA-N -1 0 451.592 3.455 20 0 JGADRM O=C(Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1)NC[C@@H]1CC(=O)c2ccccc2O1 ZINC001302559450 1067200053 /nfs/dbraw/zinc/20/00/53/1067200053.db2.gz LSDIKGPVNVBPRT-KRWDZBQOSA-N -1 0 456.545 3.242 20 0 JGADRM COC(=O)[C@@H](c1ccc(Br)s1)N(C)C(=O)CSc1n[n-]c(=S)s1 ZINC001302637721 1067267769 /nfs/dbraw/zinc/26/77/69/1067267769.db2.gz XYKBHILYMVVDQG-SECBINFHSA-N -1 0 454.418 3.116 20 0 JGADRM COc1cccc(S([O-])=CC(=O)N2CCC[C@@](O)(c3ccc(Br)cc3)C2)c1 ZINC001304264768 1067298410 /nfs/dbraw/zinc/29/84/10/1067298410.db2.gz PREFXGMGXWYFPU-CCLHPLFOSA-N -1 0 452.370 3.076 20 0 JGADRM CC1(C)COc2ccc(NC(=O)c3cnc(I)c([O-])c3)cc2NC1=O ZINC001302709807 1067331623 /nfs/dbraw/zinc/33/16/23/1067331623.db2.gz FVFVJWQSEOVWPG-UHFFFAOYSA-N -1 0 453.236 3.001 20 0 JGADRM COc1cc(CCC(=O)N2CC[C@@](C)([N-]C(=O)C(F)(F)F)C2)ccc1OCC(F)(F)F ZINC001302746836 1067355219 /nfs/dbraw/zinc/35/52/19/1067355219.db2.gz VMDDQHOOKJQZFD-QGZVFWFLSA-N -1 0 456.383 3.238 20 0 JGADRM COc1cc(CCC(=O)N2CC[C@](C)([N-]C(=O)C(F)(F)F)C2)ccc1OCC(F)(F)F ZINC001302746835 1067355341 /nfs/dbraw/zinc/35/53/41/1067355341.db2.gz VMDDQHOOKJQZFD-KRWDZBQOSA-N -1 0 456.383 3.238 20 0 JGADRM CCN(CCC(=O)NC)C(=O)c1ccccc1[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC001304348227 1067389931 /nfs/dbraw/zinc/38/99/31/1067389931.db2.gz MMTQKAUOWIEIIB-UHFFFAOYSA-N -1 0 457.474 3.104 20 0 JGADRM COc1ccc(NS(=O)(=O)c2ccc([O-])c(C(=O)N[C@H]3CCCc4cccnc43)c2)cc1 ZINC001304363560 1067402006 /nfs/dbraw/zinc/40/20/06/1067402006.db2.gz FXBGFOJUHBKZAE-FQEVSTJZSA-N -1 0 453.520 3.404 20 0 JGADRM O=C(NCc1ncc(Br)s1)c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC001302845951 1067431488 /nfs/dbraw/zinc/43/14/88/1067431488.db2.gz TYFHFPQBDYGCJR-UHFFFAOYSA-N -1 0 459.372 3.093 20 0 JGADRM COc1cc(C(=O)N2CCCSC[C@@H]2c2ccccc2)cc([N-]S(C)(=O)=O)c1OC ZINC001303105288 1067642442 /nfs/dbraw/zinc/64/24/42/1067642442.db2.gz NMKUFDQOTUTHJQ-GOSISDBHSA-N -1 0 450.582 3.396 20 0 JGADRM COc1cc(C(=O)N2CCCSC[C@H]2c2ccccc2)cc([N-]S(C)(=O)=O)c1OC ZINC001303105290 1067642935 /nfs/dbraw/zinc/64/29/35/1067642935.db2.gz NMKUFDQOTUTHJQ-SFHVURJKSA-N -1 0 450.582 3.396 20 0 JGADRM COCC[C@H](NC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccco1)c2=O)c1cccnc1 ZINC001303231916 1067765695 /nfs/dbraw/zinc/76/56/95/1067765695.db2.gz IOJDITCJWPWSFP-IBGZPJMESA-N -1 0 450.520 3.229 20 0 JGADRM COC(=O)CC[C@@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2O)C1 ZINC001303266363 1067793155 /nfs/dbraw/zinc/79/31/55/1067793155.db2.gz XSWNIWOBHRVMSQ-AWEZNQCLSA-N -1 0 452.554 3.060 20 0 JGADRM CCn1c(=O)c2ccc(C(=O)N[C@@H](c3nccn3C)c3ccc(F)c(F)c3)cc2[n-]c1=S ZINC001304783034 1067878063 /nfs/dbraw/zinc/87/80/63/1067878063.db2.gz JGBOWUAXIOLDHP-GOSISDBHSA-N -1 0 455.490 3.236 20 0 JGADRM CC(C)(C)OC(=O)N1CC[C@@]2(CNC(=O)CCn3c(=O)c4ccccc4[n-]c3=S)CCC[C@@H]12 ZINC001303398812 1067927489 /nfs/dbraw/zinc/92/74/89/1067927489.db2.gz HFJKLWHAGVLMEI-HOYKHHGWSA-N -1 0 472.611 3.371 20 0 JGADRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NC[C@H](O)c2cncs2)ccc1Cl ZINC001303585628 1068108089 /nfs/dbraw/zinc/10/80/89/1068108089.db2.gz IHFUGMXHOACURD-INIZCTEOSA-N -1 0 451.957 3.369 20 0 JGADRM Cn1cc([N-]S(=O)(=O)c2ccsc2C(=O)N=[S@@](C)(=O)c2ccc(Cl)cc2)cn1 ZINC001305220629 1068358233 /nfs/dbraw/zinc/35/82/33/1068358233.db2.gz QGGJDQYFQRJFNM-MHZLTWQESA-N -1 0 458.974 3.233 20 0 JGADRM COc1ccc2c(c1)OCC(C(=O)Nc1ccc(S(=O)(=O)[N-]c3nnc(C)s3)cc1)=C2 ZINC001303796222 1068384569 /nfs/dbraw/zinc/38/45/69/1068384569.db2.gz YLIOHGVQWNMHDQ-UHFFFAOYSA-N -1 0 458.521 3.070 20 0 JGADRM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)NC[C@@](C)(O)c2cccc(F)c2)c1 ZINC001303813150 1068423845 /nfs/dbraw/zinc/42/38/45/1068423845.db2.gz BXQPDRBLQQTOSL-HSZRJFAPSA-N -1 0 458.511 3.273 20 0 JGADRM O=C(c1ccccc1[N-]S(=O)(=O)c1ccc(F)c(F)c1)N1CC(F)(F)OC(F)(F)C1 ZINC001303819167 1068433700 /nfs/dbraw/zinc/43/37/00/1068433700.db2.gz 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