smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccsc1S(=O)(=O)Nc1nc(C2CC2)cs1 ZINC000159560014 197362018 /nfs/dbraw/zinc/36/20/18/197362018.db2.gz QYHYOQLJIGMCOE-UHFFFAOYSA-N 0 2 316.429 2.891 20 70 DFIDLN COc1cccc(Cl)c1CC(=O)Nc1ccc2nn[nH]c2c1 ZINC000160709849 425993600 /nfs/dbraw/zinc/99/36/00/425993600.db2.gz FEGWBZWCTNXPBF-UHFFFAOYSA-N 0 2 316.748 2.801 20 70 DFIDLN CCCCCNC(=O)[C@@H](C)ONC(=O)C(C)(C)c1ccccc1 ZINC000160819492 425997871 /nfs/dbraw/zinc/99/78/71/425997871.db2.gz POUSNDHKRJSXRQ-CQSZACIVSA-N 0 2 320.433 2.707 20 70 DFIDLN C[C@H]1CCC[C@@H](CC(=O)NS(=O)(=O)c2ccsc2)C1 ZINC000159888406 425970074 /nfs/dbraw/zinc/97/00/74/425970074.db2.gz ONFPKGSOUJMIBB-WDEREUQCSA-N 0 2 301.433 2.769 20 70 DFIDLN Cc1cc(C(=O)CS(=O)(=O)c2ccc(C)cc2)c(C)n1C ZINC000218200014 426565547 /nfs/dbraw/zinc/56/55/47/426565547.db2.gz OCCYLTFTUMILAB-UHFFFAOYSA-N 0 2 305.399 2.607 20 70 DFIDLN COc1ccsc1S(=O)(=O)Nc1ccccc1N(C)C ZINC000159679036 295380355 /nfs/dbraw/zinc/38/03/55/295380355.db2.gz SKXFMYGMGUHSMR-UHFFFAOYSA-N 0 2 312.416 2.624 20 70 DFIDLN CCCCn1ncc(NS(=O)(=O)c2cccc(C#N)c2)c1C ZINC000160155690 295387232 /nfs/dbraw/zinc/38/72/32/295387232.db2.gz MAPVHZHHUANAIH-UHFFFAOYSA-N 0 2 318.402 2.664 20 70 DFIDLN CC(C)(C)C(=O)c1ccsc1NC(=O)C[C@H]1COC(=O)C1 ZINC000159725211 186137183 /nfs/dbraw/zinc/13/71/83/186137183.db2.gz IROHANSMVJUBFK-SECBINFHSA-N 0 2 309.387 2.869 20 70 DFIDLN O=C(N[C@@H]1CCO[C@@H](C2CC2)C1)c1cc(F)cc(Cl)c1O ZINC000159383652 197349967 /nfs/dbraw/zinc/34/99/67/197349967.db2.gz NWHZOMQZCUXBQD-ZWNOBZJWSA-N 0 2 313.756 2.872 20 70 DFIDLN CCc1nc(NS(=O)(=O)c2sccc2OC)sc1C ZINC000159564799 295378769 /nfs/dbraw/zinc/37/87/69/295378769.db2.gz UXXRKZCOVPAKFS-UHFFFAOYSA-N 0 2 318.445 2.885 20 70 DFIDLN CC[C@@H](c1ccncc1)N(C)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000159393087 197350743 /nfs/dbraw/zinc/35/07/43/197350743.db2.gz CQKAGNAICZTUEW-AWEZNQCLSA-N 0 2 315.329 2.919 20 70 DFIDLN Cc1ccc2c(c1)[C@@H](NC(=O)c1c(O)cc(F)cc1F)CO2 ZINC000160127458 542721072 /nfs/dbraw/zinc/72/10/72/542721072.db2.gz IARJNWBSOKKPMI-LBPRGKRZSA-N 0 2 305.280 2.842 20 70 DFIDLN O=C(CC1CCCCCC1)NS(=O)(=O)c1ccsc1 ZINC000160070289 425974763 /nfs/dbraw/zinc/97/47/63/425974763.db2.gz QNSIHUKZYVGPQW-UHFFFAOYSA-N 0 2 301.433 2.914 20 70 DFIDLN CCc1cnc(NS(=O)(=O)c2sccc2OC)s1 ZINC000159752706 295381236 /nfs/dbraw/zinc/38/12/36/295381236.db2.gz ZFSLCHBPGJYZDP-UHFFFAOYSA-N 0 2 304.418 2.576 20 70 DFIDLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)Nc1ccccc1C ZINC000160081547 295386150 /nfs/dbraw/zinc/38/61/50/295386150.db2.gz LTDNIDGCNGBTTE-INIZCTEOSA-N 0 2 307.353 2.972 20 70 DFIDLN CCCCn1ncc(NS(=O)(=O)c2ccccc2OC)c1C ZINC000160141450 295386884 /nfs/dbraw/zinc/38/68/84/295386884.db2.gz OWRVEOUKIJQYET-UHFFFAOYSA-N 0 2 323.418 2.801 20 70 DFIDLN CC(C)c1cc(NS(=O)(=O)c2cccc(Cl)c2C#N)[nH]n1 ZINC000160656474 295394169 /nfs/dbraw/zinc/39/41/69/295394169.db2.gz ZFYGPCXRRBXOHU-UHFFFAOYSA-N 0 2 324.793 2.859 20 70 DFIDLN CC(=O)c1cccc(O[C@@H](C)C(=O)OCc2cncs2)c1 ZINC000159565664 186127318 /nfs/dbraw/zinc/12/73/18/186127318.db2.gz SLGKOWHXNOQDMT-NSHDSACASA-N 0 2 305.355 2.856 20 70 DFIDLN CC(C)n1nccc1C(=O)N(C)CCOc1ccccc1F ZINC000159719218 186137308 /nfs/dbraw/zinc/13/73/08/186137308.db2.gz WVIZDWRNKACWCL-UHFFFAOYSA-N 0 2 305.353 2.754 20 70 DFIDLN CCCCc1cc(NS(=O)(=O)c2ccc(Cl)nc2)[nH]n1 ZINC000159961434 197376771 /nfs/dbraw/zinc/37/67/71/197376771.db2.gz JKCDMSOQSSWZJS-UHFFFAOYSA-N 0 2 314.798 2.602 20 70 DFIDLN C[C@@H]1CCC[C@H](CC(=O)NS(=O)(=O)c2ccsc2)C1 ZINC000159888049 425970798 /nfs/dbraw/zinc/97/07/98/425970798.db2.gz ONFPKGSOUJMIBB-MNOVXSKESA-N 0 2 301.433 2.769 20 70 DFIDLN CC(C)n1cc(NS(=O)(=O)c2cc(C#N)ccc2Cl)cn1 ZINC000160810357 295395707 /nfs/dbraw/zinc/39/57/07/295395707.db2.gz WJEGHOUVIATELU-UHFFFAOYSA-N 0 2 324.793 2.790 20 70 DFIDLN COc1ccccc1[C@@H](NC(=O)C(F)(F)F)c1ccccn1 ZINC000159877657 524736619 /nfs/dbraw/zinc/73/66/19/524736619.db2.gz LTYNBDGCKAKZKC-CYBMUJFWSA-N 0 2 310.275 2.858 20 70 DFIDLN CC[C@@H]1CCC[C@H]1NC(=O)c1ccc(=O)n(-c2ccccc2)n1 ZINC000159716682 186137323 /nfs/dbraw/zinc/13/73/23/186137323.db2.gz HYWYWAOIZQHGPI-UKRRQHHQSA-N 0 2 311.385 2.541 20 70 DFIDLN CC[C@H](c1ccncc1)N(C)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000159393213 197350566 /nfs/dbraw/zinc/35/05/66/197350566.db2.gz CQKAGNAICZTUEW-CQSZACIVSA-N 0 2 315.329 2.919 20 70 DFIDLN CC(C)c1csc(CNC(=O)c2ccc([N+](=O)[O-])c(O)c2)n1 ZINC000160582069 425989209 /nfs/dbraw/zinc/98/92/09/425989209.db2.gz ZNNORYUBQCEDDE-UHFFFAOYSA-N 0 2 321.358 2.810 20 70 DFIDLN CCC[C@@H](C)NC(=O)[C@@H](C)ONC(=O)C(C)(C)c1ccccc1 ZINC000160804637 425996085 /nfs/dbraw/zinc/99/60/85/425996085.db2.gz CJYPHEAAIAGOSE-ZIAGYGMSSA-N 0 2 320.433 2.705 20 70 DFIDLN CC[C@@H]1CCCN(C(=O)CCc2nc(-c3ccoc3)no2)C1 ZINC000159718921 186137314 /nfs/dbraw/zinc/13/73/14/186137314.db2.gz WFELNSLNULWHIP-GFCCVEGCSA-N 0 2 303.362 2.911 20 70 DFIDLN O=C(Nc1nc2c(s1)CCCC2)c1ccc(O)c([N+](=O)[O-])c1 ZINC000159921502 197373578 /nfs/dbraw/zinc/37/35/78/197373578.db2.gz KPJXWMGEECDLMV-UHFFFAOYSA-N 0 2 319.342 2.888 20 70 DFIDLN CCOCCC1(CNC(=O)c2ccc([N+](=O)[O-])cc2O)CCC1 ZINC000159454739 197355244 /nfs/dbraw/zinc/35/52/44/197355244.db2.gz NFGAWCIFEPGISU-UHFFFAOYSA-N 0 2 322.361 2.627 20 70 DFIDLN CCCCCNC(=O)[C@H](C)ONC(=O)C(C)(C)c1ccccc1 ZINC000160819639 425997237 /nfs/dbraw/zinc/99/72/37/425997237.db2.gz POUSNDHKRJSXRQ-AWEZNQCLSA-N 0 2 320.433 2.707 20 70 DFIDLN CC[C@@H]([NH2+]C[C@@H](C)[N@H+](C)Cc1ccccc1)c1cnn(C)c1 ZINC000160853293 425998671 /nfs/dbraw/zinc/99/86/71/425998671.db2.gz DYYFGGGPSALOGH-CRAIPNDOSA-N 0 2 300.450 2.981 20 70 DFIDLN O=C(NCC1(CCO)CCC1)c1ccc(Cl)c(Cl)c1O ZINC000160129578 425975309 /nfs/dbraw/zinc/97/53/09/425975309.db2.gz MXCKCRPADJPQIL-UHFFFAOYSA-N 0 2 318.200 2.982 20 70 DFIDLN Cc1cc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)nn1C ZINC000161501092 426026115 /nfs/dbraw/zinc/02/61/15/426026115.db2.gz IOTUIVVPQKMQLK-UHFFFAOYSA-N 0 2 320.201 2.836 20 70 DFIDLN CCCCn1ncc(NS(=O)(=O)c2cccc(F)c2)c1C ZINC000160174364 295387252 /nfs/dbraw/zinc/38/72/52/295387252.db2.gz NDIRSHMBDFWNRH-UHFFFAOYSA-N 0 2 311.382 2.932 20 70 DFIDLN CCCc1nnc(NS(=O)(=O)Cc2cccc(F)c2)s1 ZINC000161008764 295397581 /nfs/dbraw/zinc/39/75/81/295397581.db2.gz YECZWRLPVZKBLZ-UHFFFAOYSA-N 0 2 315.395 2.572 20 70 DFIDLN CC[C@H]1CCCN(C(=O)CCc2nc(-c3ccoc3)no2)C1 ZINC000159719054 186137467 /nfs/dbraw/zinc/13/74/67/186137467.db2.gz WFELNSLNULWHIP-LBPRGKRZSA-N 0 2 303.362 2.911 20 70 DFIDLN CC(C)(C)n1cc(NC(=O)c2ccc(O)c([N+](=O)[O-])c2)cn1 ZINC000160149306 398968631 /nfs/dbraw/zinc/96/86/31/398968631.db2.gz TVJWSGQXOUGCAQ-UHFFFAOYSA-N 0 2 304.306 2.504 20 70 DFIDLN Cc1ccc(S(=O)(=O)Nc2ccn(CC(F)(F)F)n2)cc1 ZINC000160226512 197393849 /nfs/dbraw/zinc/39/38/49/197393849.db2.gz WEGCUQKJAGNKHV-UHFFFAOYSA-N 0 2 319.308 2.555 20 70 DFIDLN O=C(NS(=O)(=O)c1ccsc1)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000159495965 425961647 /nfs/dbraw/zinc/96/16/47/425961647.db2.gz RHPQGDLHMXZQIW-CHWSQXEVSA-N 0 2 313.444 2.769 20 70 DFIDLN CC(C)c1cc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)[nH]n1 ZINC000160646369 295394270 /nfs/dbraw/zinc/39/42/70/295394270.db2.gz ZYEVYLHUVFBRRJ-UHFFFAOYSA-N 0 2 324.793 2.859 20 70 DFIDLN CCc1ccc(OC(=O)CNC(=O)CCC(C)C)c(OC)c1 ZINC000159719594 186137381 /nfs/dbraw/zinc/13/73/81/186137381.db2.gz MQEDTFYZOVTOSJ-UHFFFAOYSA-N 0 2 307.390 2.715 20 70 DFIDLN CC[C@@H]1CCCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc32)C1 ZINC000159722892 186137390 /nfs/dbraw/zinc/13/73/90/186137390.db2.gz NTNCLSFRKFMGFQ-LLVKDONJSA-N 0 2 302.349 2.929 20 70 DFIDLN CC[C@H]1CCCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc32)C1 ZINC000159723042 186137601 /nfs/dbraw/zinc/13/76/01/186137601.db2.gz NTNCLSFRKFMGFQ-NSHDSACASA-N 0 2 302.349 2.929 20 70 DFIDLN O=C(N[C@@H]1[C@H]2Cc3ccccc3[C@@H]12)c1c(O)cc(F)cc1F ZINC000160602198 542723455 /nfs/dbraw/zinc/72/34/55/542723455.db2.gz YJGWIZCQJYCNLY-SGIREYDYSA-N 0 2 301.292 2.739 20 70 DFIDLN CC(C)c1cc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)O3)[nH]n1 ZINC000160654279 425991312 /nfs/dbraw/zinc/99/13/12/425991312.db2.gz SILJOAGMEIYBOS-JTQLQIEISA-N 0 2 321.402 2.657 20 70 DFIDLN CC[C@H]([NH2+]C[C@@H](C)[N@@H+](C)Cc1ccccc1)c1cnn(C)c1 ZINC000160853153 425998407 /nfs/dbraw/zinc/99/84/07/425998407.db2.gz DYYFGGGPSALOGH-QAPCUYQASA-N 0 2 300.450 2.981 20 70 DFIDLN O=C(NS(=O)(=O)c1ccsc1)[C@@H]1C[C@H]1C1CCCCC1 ZINC000159496215 425961538 /nfs/dbraw/zinc/96/15/38/425961538.db2.gz RHPQGDLHMXZQIW-QWHCGFSZSA-N 0 2 313.444 2.769 20 70 DFIDLN Cc1ccc(-c2n[nH]c(NC(=O)c3ccc([N+](=O)[O-])s3)n2)o1 ZINC000160258136 425977753 /nfs/dbraw/zinc/97/77/53/425977753.db2.gz TTWIMCFHTMISLQ-UHFFFAOYSA-N 0 2 319.302 2.595 20 70 DFIDLN Cc1ccc(-c2n[nH]c(NC(=O)C[NH+]3CCC(C)CC3)c2C)o1 ZINC000161410962 426023266 /nfs/dbraw/zinc/02/32/66/426023266.db2.gz VZOWOYYKUIJNDZ-UHFFFAOYSA-N 0 2 316.405 2.957 20 70 DFIDLN CC[C@H](C)c1cc(C(=O)Nc2nc(-c3ccccn3)n[nH]2)on1 ZINC000161484731 426026265 /nfs/dbraw/zinc/02/62/65/426026265.db2.gz FGXJMNDFSOHPHA-VIFPVBQESA-N 0 2 312.333 2.621 20 70 DFIDLN CCCCc1cc(NS(=O)(=O)c2ccc(F)c(F)c2)[nH]n1 ZINC000159935245 197375166 /nfs/dbraw/zinc/37/51/66/197375166.db2.gz RKOMSCHFFZDDAU-UHFFFAOYSA-N 0 2 315.345 2.831 20 70 DFIDLN CCCCc1cc(NS(=O)(=O)Cc2ccc(F)cc2)n[nH]1 ZINC000159936024 197375111 /nfs/dbraw/zinc/37/51/11/197375111.db2.gz XWFSCIAVGUIERL-UHFFFAOYSA-N 0 2 311.382 2.833 20 70 DFIDLN O=C(N[C@@H]1CCO[C@H](C2CC2)C1)c1cc(F)cc(Cl)c1O ZINC000159383408 197349513 /nfs/dbraw/zinc/34/95/13/197349513.db2.gz NWHZOMQZCUXBQD-MFKMUULPSA-N 0 2 313.756 2.872 20 70 DFIDLN Cc1cc(S(=O)(=O)Nc2cc(C(C)C)n[nH]2)c(F)cc1F ZINC000160645567 425991515 /nfs/dbraw/zinc/99/15/15/425991515.db2.gz ALFXTCQPCMNBBA-UHFFFAOYSA-N 0 2 315.345 2.921 20 70 DFIDLN CCc1noc([C@@H](C)ONC(=O)C(C)(C)c2ccccc2)n1 ZINC000160816858 425997557 /nfs/dbraw/zinc/99/75/57/425997557.db2.gz WDCLHVKIRDIWBD-LLVKDONJSA-N 0 2 303.362 2.719 20 70 DFIDLN CNC(=O)c1cccc(NC(=O)c2cc(F)cc(Cl)c2O)c1 ZINC000161421510 426022794 /nfs/dbraw/zinc/02/27/94/426022794.db2.gz WFEXPGGAGPFBJF-UHFFFAOYSA-N 0 2 322.723 2.797 20 70 DFIDLN CC[N@H+](CC(=O)Nc1[nH]nc(-c2ccc(C)o2)c1C)C1CC1 ZINC000161465761 426025689 /nfs/dbraw/zinc/02/56/89/426025689.db2.gz CTFMEVGTXDBVJM-UHFFFAOYSA-N 0 2 302.378 2.709 20 70 DFIDLN Cc1cccc2c(=O)c(C(=O)N(C)Cc3cccnc3)c[nH]c12 ZINC000161194995 426012145 /nfs/dbraw/zinc/01/21/45/426012145.db2.gz YWDJADHYYPYTOC-UHFFFAOYSA-N 0 2 307.353 2.916 20 70 DFIDLN CCCCc1cc(NS(=O)(=O)c2cc(F)ccc2F)[nH]n1 ZINC000159969791 295384770 /nfs/dbraw/zinc/38/47/70/295384770.db2.gz YZQDXQQYUAYALE-UHFFFAOYSA-N 0 2 315.345 2.831 20 70 DFIDLN COc1ccsc1S(=O)(=O)Nc1nnc(C(C)C)s1 ZINC000159792700 197364279 /nfs/dbraw/zinc/36/42/79/197364279.db2.gz IUDFGIZGGLGCBE-UHFFFAOYSA-N 0 2 319.433 2.532 20 70 DFIDLN CN(CCc1ccccn1)C(=O)c1cc(F)cc(Cl)c1O ZINC000160494546 425984599 /nfs/dbraw/zinc/98/45/99/425984599.db2.gz QBTVMOLFTNGLLG-UHFFFAOYSA-N 0 2 308.740 2.894 20 70 DFIDLN CC(C)c1cc(NS(=O)(=O)c2cccc3cnccc32)[nH]n1 ZINC000160642180 425990916 /nfs/dbraw/zinc/99/09/16/425990916.db2.gz KIALYQGCVANSHL-UHFFFAOYSA-N 0 2 316.386 2.882 20 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