smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)Nc1cccc(NS(=O)(=O)c2cccc3nsnc32)c1 ZINC000029322808 441456423 /nfs/dbraw/zinc/45/64/23/441456423.db2.gz LGDDJWPIMCFRAA-UHFFFAOYSA-N 0 2 349.397 1.983 20 10 EDCDLN O=S(=O)(Nc1ccc(OC2COC2)cc1)c1cccc2nonc21 ZINC000780416897 580521953 /nfs/dbraw/zinc/52/19/53/580521953.db2.gz QBKFBWXXLVRGJG-UHFFFAOYSA-N 0 2 347.352 1.801 20 10 EDCDLN O=S(=O)(Nc1cccc2c1OCC[C@@H]2O)c1cccc2nonc21 ZINC000795346957 580919640 /nfs/dbraw/zinc/91/96/40/580919640.db2.gz BFPZYHWTAQEFJW-LBPRGKRZSA-N 0 2 347.352 1.840 20 10 EDCDLN COC(=O)c1cc(O)c(F)cc1NS(=O)(=O)C[C@H]1CCCCO1 ZINC000830156820 594346523 /nfs/dbraw/zinc/34/65/23/594346523.db2.gz ZWIJCVSPZGZCHJ-SECBINFHSA-N 0 2 347.364 1.629 20 10 EDCDLN CC(=O)NC[C@@H]1C[N@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCO1 ZINC000179710692 442492252 /nfs/dbraw/zinc/49/22/52/442492252.db2.gz XFYJNBUMYAZAPO-GFCCVEGCSA-N 0 2 343.767 1.291 20 10 EDCDLN CC(=O)NC[C@@H]1C[N@@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCO1 ZINC000179710692 442492256 /nfs/dbraw/zinc/49/22/56/442492256.db2.gz XFYJNBUMYAZAPO-GFCCVEGCSA-N 0 2 343.767 1.291 20 10 EDCDLN COC(=O)c1ccc(O)c([C@@H](C)[NH2+]C[C@H](C)N2CC[NH+](C)CC2)c1 ZINC000273621782 443583343 /nfs/dbraw/zinc/58/33/43/443583343.db2.gz ZHAJOBIPMAEINJ-UONOGXRCSA-N 0 2 335.448 1.465 20 10 EDCDLN CN(C)c1ccc2c(c1)OCCN2C(=O)CC1SC(=N)NC1=O ZINC000742953106 579466091 /nfs/dbraw/zinc/46/60/91/579466091.db2.gz VASLNCHVMWGHMC-LBPRGKRZSA-N 0 2 334.401 1.034 20 10 EDCDLN CN(C)c1ccc2c(c1)OCCN2C(=O)C[C@@H]1SC(=N)NC1=O ZINC000742953106 579466093 /nfs/dbraw/zinc/46/60/93/579466093.db2.gz VASLNCHVMWGHMC-LBPRGKRZSA-N 0 2 334.401 1.034 20 10 EDCDLN COc1ccc(-n2c(C)cc(C(=O)NCc3n[nH]c(=O)[nH]3)c2C)cc1 ZINC000748057001 579667932 /nfs/dbraw/zinc/66/79/32/579667932.db2.gz IMKSYUIXHJQEQY-UHFFFAOYSA-N 0 2 341.371 1.856 20 10 EDCDLN O=S(=O)(Nc1ccccc1-c1nc[nH]n1)c1cccc2nonc21 ZINC000765648460 580147272 /nfs/dbraw/zinc/14/72/72/580147272.db2.gz KTZMNVDTRDTCIP-UHFFFAOYSA-N 0 2 342.340 1.809 20 10 EDCDLN CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(O)cc2)s1 ZINC000776745451 580427594 /nfs/dbraw/zinc/42/75/94/580427594.db2.gz LCNZTVCXVGVLHB-UHFFFAOYSA-N 0 2 327.387 1.916 20 10 EDCDLN COC(=O)c1cc(O)ccc1NS(=O)(=O)N=S1(=O)CCCC1 ZINC000821190965 593986701 /nfs/dbraw/zinc/98/67/01/593986701.db2.gz IQOHKXDGTLHZEK-UHFFFAOYSA-N 0 2 348.402 1.097 20 10 EDCDLN O=C(Nc1nc(C2=S=CC=C2)n[nH]1)c1ccnn1C1CCOCC1 ZINC000825779927 594244799 /nfs/dbraw/zinc/24/47/99/594244799.db2.gz RWYSLPYGBZMYRJ-UHFFFAOYSA-N 0 2 344.400 1.231 20 10 EDCDLN O=C(Nc1n[nH]c(C2=S=CC=C2)n1)c1ccnn1C1CCOCC1 ZINC000825779927 594244801 /nfs/dbraw/zinc/24/48/01/594244801.db2.gz RWYSLPYGBZMYRJ-UHFFFAOYSA-N 0 2 344.400 1.231 20 10 EDCDLN COCC[NH2+]CC[NH2+]Cc1cc(Br)cc(OC)c1O ZINC000841048204 594844148 /nfs/dbraw/zinc/84/41/48/594844148.db2.gz NAROVAASEIAQHZ-UHFFFAOYSA-N 0 2 333.226 1.489 20 10 EDCDLN O=C1CC(C[C@H]2CCCO2)=NN1C1=NS(=O)(=O)c2ccccc21 ZINC000871946955 596755326 /nfs/dbraw/zinc/75/53/26/596755326.db2.gz LIPPZZAHUSFUMY-LLVKDONJSA-N 0 2 333.369 1.293 20 10 EDCDLN CN(C)c1ccc(CNC(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)cc1 ZINC000866115633 596794214 /nfs/dbraw/zinc/79/42/14/596794214.db2.gz BTLCAJRWXZJBDB-ZDUSSCGKSA-N 0 2 344.419 1.666 20 10 EDCDLN O=S(=O)(Nc1cc(Cl)c(O)c(Cl)c1)N1CCOCC1 ZINC000111913565 237120545 /nfs/dbraw/zinc/12/05/45/237120545.db2.gz UJTACTUCXLREAN-UHFFFAOYSA-N 0 2 327.189 1.688 20 10 EDCDLN Cc1ccc(C(N)=O)cc1NS(=O)(=O)c1cccc2nsnc21 ZINC000063878202 441360679 /nfs/dbraw/zinc/36/06/79/441360679.db2.gz JHGNYSSIERIRPN-UHFFFAOYSA-N 0 2 348.409 1.899 20 10 EDCDLN CN(C)c1ccc(CN(C(=O)C[C@H]2SC(=N)NC2=O)C2CC2)cc1 ZINC000742524280 579453773 /nfs/dbraw/zinc/45/37/73/579453773.db2.gz JSEPNGCSALUTII-CQSZACIVSA-N 0 2 346.456 1.800 20 10 EDCDLN NC(=O)NCc1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000765060357 580134265 /nfs/dbraw/zinc/13/42/65/580134265.db2.gz PFIUKBGDHLBIMN-UHFFFAOYSA-N 0 2 347.356 1.192 20 10 EDCDLN CNC(=O)Oc1cccc(NS(=O)(=O)c2cccc3nonc32)c1 ZINC000793465228 580844714 /nfs/dbraw/zinc/84/47/14/580844714.db2.gz YOWQLONFNJVNDJ-UHFFFAOYSA-N 0 2 348.340 1.742 20 10 EDCDLN N=C1NC(=O)[C@@H](CC(=O)NCc2cc(Cl)cc(Cl)c2O)S1 ZINC000813683815 593548364 /nfs/dbraw/zinc/54/83/64/593548364.db2.gz DHIJIPAYLDLYKY-MRVPVSSYSA-N 0 2 348.211 1.872 20 10 EDCDLN CCNC(=O)N1CC[NH+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CC1 ZINC000121572481 595514199 /nfs/dbraw/zinc/51/41/99/595514199.db2.gz CRYMPEUYKRBLKK-UHFFFAOYSA-N 0 2 342.783 1.801 20 10 EDCDLN O=C1NC[C@@H]2C[N@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCN12 ZINC000091864422 441749352 /nfs/dbraw/zinc/74/93/52/441749352.db2.gz MGEJTJISILFBAM-SNVBAGLBSA-N 0 2 326.740 1.163 20 10 EDCDLN O=C1NC[C@@H]2C[N@@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCN12 ZINC000091864422 441749356 /nfs/dbraw/zinc/74/93/56/441749356.db2.gz MGEJTJISILFBAM-SNVBAGLBSA-N 0 2 326.740 1.163 20 10 EDCDLN COCCn1cc(S(=O)(=O)Nc2ccc(O)cc2C(C)=O)cn1 ZINC000766048254 580157458 /nfs/dbraw/zinc/15/74/58/580157458.db2.gz PVBFDIDHLIXXTQ-UHFFFAOYSA-N 0 2 339.373 1.239 20 10 EDCDLN COCCn1cc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)cn1 ZINC000776749047 580427652 /nfs/dbraw/zinc/42/76/52/580427652.db2.gz VLQOVAVHAGEABK-UHFFFAOYSA-N 0 2 331.781 1.689 20 10 EDCDLN O=[N+]([O-])c1cc(NS(=O)(=O)c2cccc3c2OCO3)ccc1O ZINC000800840106 581059351 /nfs/dbraw/zinc/05/93/51/581059351.db2.gz ZEYZRQHWDUOUIM-UHFFFAOYSA-N 0 2 338.297 1.830 20 10 EDCDLN CCc1cc(O)ccc1NS(=O)(=O)c1cnn([C@H]2CCOC2)c1 ZINC000276964962 443880889 /nfs/dbraw/zinc/88/08/89/443880889.db2.gz UWVVUGYOOSOGLI-LBPRGKRZSA-N 0 2 337.401 1.913 20 10 EDCDLN O=C1NN(c2ccccc2)C(=O)/C1=C/c1nccn1CC(F)(F)F ZINC000728697543 578550712 /nfs/dbraw/zinc/55/07/12/578550712.db2.gz RMKGNIFPNTWALF-DHZHZOJOSA-N 0 2 336.273 1.907 20 10 EDCDLN CONC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000748024992 579666888 /nfs/dbraw/zinc/66/68/88/579666888.db2.gz UKPGGPYLCRTUSS-UHFFFAOYSA-N 0 2 328.371 1.546 20 10 EDCDLN CN(C)C(=O)c1cccc(NS(=O)(=O)c2cccc3nonc32)c1 ZINC000765035242 580133682 /nfs/dbraw/zinc/13/36/82/580133682.db2.gz DOWICPDIMSZOAS-UHFFFAOYSA-N 0 2 346.368 1.725 20 10 EDCDLN CCOC(=O)c1ccc(C(=O)Nc2nc(C3=S=CC=C3)n[nH]2)cc1 ZINC000810118731 593384891 /nfs/dbraw/zinc/38/48/91/593384891.db2.gz CGXVGCHOIPSYNN-UHFFFAOYSA-N 0 2 342.380 1.859 20 10 EDCDLN CCOC(=O)c1ccc(C(=O)Nc2n[nH]c(C3=S=CC=C3)n2)cc1 ZINC000810118731 593384894 /nfs/dbraw/zinc/38/48/94/593384894.db2.gz CGXVGCHOIPSYNN-UHFFFAOYSA-N 0 2 342.380 1.859 20 10 EDCDLN C[S@@](=O)c1ccc(C(=O)Nc2nc(C3=S=CC=C3)n[nH]2)cc1 ZINC000732071594 578689694 /nfs/dbraw/zinc/68/96/94/578689694.db2.gz UFCOBUIEGSWEKP-JOCHJYFZSA-N 0 2 332.410 1.420 20 10 EDCDLN C[S@@](=O)c1ccc(C(=O)Nc2n[nH]c(C3=S=CC=C3)n2)cc1 ZINC000732071594 578689695 /nfs/dbraw/zinc/68/96/95/578689695.db2.gz UFCOBUIEGSWEKP-JOCHJYFZSA-N 0 2 332.410 1.420 20 10 EDCDLN O=c1[nH]c2cccc(NS(=O)(=O)c3cccc4nonc43)c2[nH]1 ZINC000811717318 593476739 /nfs/dbraw/zinc/47/67/39/593476739.db2.gz FELRYPVLQFROKR-UHFFFAOYSA-N 0 2 331.313 1.606 20 10 EDCDLN O=C1N[C@@H](c2cc([N+](=O)[O-])ccc2O)N2Cc3ccccc3C[C@@H]12 ZINC000877866049 597561312 /nfs/dbraw/zinc/56/13/12/597561312.db2.gz CRSLAEVOEOFHBD-GOEBONIOSA-N 0 2 325.324 1.856 20 10 EDCDLN O=C1CCOc2c(NS(=O)(=O)c3cccc4nonc43)cccc21 ZINC000779846414 580499431 /nfs/dbraw/zinc/49/94/31/580499431.db2.gz WERYMYFEUJLHAJ-UHFFFAOYSA-N 0 2 345.336 1.989 20 10 EDCDLN COc1ccc(CNC(=O)C(C)(C)NC(=O)C(F)(F)F)c(O)c1 ZINC000794380390 580889630 /nfs/dbraw/zinc/88/96/30/580889630.db2.gz BIIUHIHBWIZXLP-UHFFFAOYSA-N 0 2 334.294 1.474 20 10 EDCDLN COc1ccc([NH+]2CCC(NC(=O)CC3CN(C(=O)[O-])C3)CC2)cc1 ZINC000829423188 594611206 /nfs/dbraw/zinc/61/12/06/594611206.db2.gz DJEXTXMABWPQIS-UHFFFAOYSA-N 0 2 347.415 1.780 20 10 EDCDLN COC(=O)c1cc(O)ccc1NS(=O)(=O)C[C@H](OC)C1CC1 ZINC000842589067 595133357 /nfs/dbraw/zinc/13/33/57/595133357.db2.gz QQTCTBCFOHQRKT-ZDUSSCGKSA-N 0 2 329.374 1.346 20 10 EDCDLN COC1CCN(c2ccc(C[N@@H+]3CCOC[C@@H]3C(=O)[O-])cc2)CC1 ZINC000846224892 595178685 /nfs/dbraw/zinc/17/86/85/595178685.db2.gz CDQPRKYBVKNHSA-QGZVFWFLSA-N 0 2 334.416 1.587 20 10 EDCDLN COC1CCN(c2ccc(C[N@H+]3CCOC[C@@H]3C(=O)[O-])cc2)CC1 ZINC000846224892 595178687 /nfs/dbraw/zinc/17/86/87/595178687.db2.gz CDQPRKYBVKNHSA-QGZVFWFLSA-N 0 2 334.416 1.587 20 10 EDCDLN COC1(CS(=O)(=O)NN=c2[nH]c3cccnc3s2)CCC1 ZINC000872378818 596896482 /nfs/dbraw/zinc/89/64/82/596896482.db2.gz QPRAWQVBZXBXES-UHFFFAOYSA-N 0 2 328.419 1.507 20 10 EDCDLN O=C(c1ccccc1)c1ccc(O)c(C[N@@H+]2CCCNC(=O)C2)c1[O-] ZINC000872824687 597087089 /nfs/dbraw/zinc/08/70/89/597087089.db2.gz HFMBRSDYAJZWPJ-UHFFFAOYSA-N 0 2 340.379 1.651 20 10 EDCDLN O=C(c1ccccc1)c1ccc(O)c(C[N@H+]2CCCNC(=O)C2)c1[O-] ZINC000872824687 597087093 /nfs/dbraw/zinc/08/70/93/597087093.db2.gz HFMBRSDYAJZWPJ-UHFFFAOYSA-N 0 2 340.379 1.651 20 10 EDCDLN COc1cccc(C[NH+]2CCC(N3CC[N@H+](C)CC3=O)CC2)c1O ZINC000367880710 446603215 /nfs/dbraw/zinc/60/32/15/446603215.db2.gz VJXDJHFKJOTAIO-UHFFFAOYSA-N 0 2 333.432 1.139 20 10 EDCDLN Nc1ccc(Cc2nc(C(=O)OCc3n[nH]c(=O)[nH]3)cs2)cc1 ZINC000751937496 579828959 /nfs/dbraw/zinc/82/89/59/579828959.db2.gz OZOWFFIPOQZRRP-UHFFFAOYSA-N 0 2 331.357 1.497 20 10 EDCDLN O=S(=O)(Nc1cccc(-c2nn[nH]n2)c1)c1cccc2nonc21 ZINC000778662545 580469785 /nfs/dbraw/zinc/46/97/85/580469785.db2.gz RFIFSFOKRDVQBH-UHFFFAOYSA-N 0 2 343.328 1.204 20 10 EDCDLN COC(=O)c1cc(O)ccc1NS(=O)(=O)c1cnn(C)c1C ZINC000793417547 580843624 /nfs/dbraw/zinc/84/36/24/580843624.db2.gz XCUNCJSEQREJJB-UHFFFAOYSA-N 0 2 325.346 1.022 20 10 EDCDLN Cc1cc(N(C)C)ccc1C[C@H](C)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000840555796 590964112 /nfs/dbraw/zinc/96/41/12/590964112.db2.gz IYUAPSLUAZYULP-SMDDNHRTSA-N 0 2 348.472 1.665 20 10 EDCDLN CN(C)c1ccc(C[NH+]2CCN(C(=O)[C@H]3CCC[N@@H+]3C)CC2)cc1F ZINC000271192637 443494637 /nfs/dbraw/zinc/49/46/37/443494637.db2.gz QWGALTBRXZAFSZ-GOSISDBHSA-N 0 2 348.466 1.630 20 10 EDCDLN CCOc1ccc(O)c(C[N@@H+]2CCO[C@H](CN3CC[NH+](C)CC3)C2)c1 ZINC000369452186 446122624 /nfs/dbraw/zinc/12/26/24/446122624.db2.gz NNXZDDQAJLXUAC-GOSISDBHSA-N 0 2 349.475 1.239 20 10 EDCDLN Cc1noc(C)c1S(=O)(=O)Nc1nc(-c2cnn(C)c2)cs1 ZINC000743049264 579468967 /nfs/dbraw/zinc/46/89/67/579468967.db2.gz GCISEHHGUFBLPE-UHFFFAOYSA-N 0 2 339.402 1.949 20 10 EDCDLN CC1(C)C[N@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@@H](CO)O1 ZINC000817412068 593603110 /nfs/dbraw/zinc/60/31/10/593603110.db2.gz CHFDJJHZJSNGFF-NSHDSACASA-N 0 2 330.768 1.926 20 10 EDCDLN CC1(C)C[N@@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@@H](CO)O1 ZINC000817412068 593603111 /nfs/dbraw/zinc/60/31/11/593603111.db2.gz CHFDJJHZJSNGFF-NSHDSACASA-N 0 2 330.768 1.926 20 10 EDCDLN Cc1cc([C@H]2CCC[N@@H+]2Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)no1 ZINC000846236393 595182477 /nfs/dbraw/zinc/18/24/77/595182477.db2.gz STCWGMXLTUPBOR-CYBMUJFWSA-N 0 2 343.343 1.767 20 10 EDCDLN Cc1cc([C@H]2CCC[N@H+]2Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)no1 ZINC000846236393 595182480 /nfs/dbraw/zinc/18/24/80/595182480.db2.gz STCWGMXLTUPBOR-CYBMUJFWSA-N 0 2 343.343 1.767 20 10 EDCDLN COC(=O)C(C)(C)CS(=O)(=O)NN=c1[nH]c2cccnc2s1 ZINC000857225695 596190882 /nfs/dbraw/zinc/19/08/82/596190882.db2.gz QOMNZIDFLNATCB-UHFFFAOYSA-N 0 2 344.418 1.137 20 10 EDCDLN CNS(=O)(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000790406071 580768906 /nfs/dbraw/zinc/76/89/06/580768906.db2.gz BHQVHTRQPAMAME-UHFFFAOYSA-N 0 2 348.427 1.163 20 10 EDCDLN COC(=O)c1cc(O)c(F)cc1NS(=O)(=O)C[C@H](OC)C(C)C ZINC000842587037 595133273 /nfs/dbraw/zinc/13/32/73/595133273.db2.gz UKHUYAIKFOYZSS-ZDUSSCGKSA-N 0 2 349.380 1.731 20 10 EDCDLN COc1cc(NS(=O)(=O)c2cnn([C@H]3CCOC3)c2)ccc1O ZINC000280505668 443732685 /nfs/dbraw/zinc/73/26/85/443732685.db2.gz DECFONIGNLKXQA-NSHDSACASA-N 0 2 339.373 1.360 20 10 EDCDLN CN(C)c1ccc2c(c1)OCCN2C(=O)CC1SC(=N)NC1=O ZINC000742952942 579466080 /nfs/dbraw/zinc/46/60/80/579466080.db2.gz VASLNCHVMWGHMC-GFCCVEGCSA-N 0 2 334.401 1.034 20 10 EDCDLN CN(C)c1ccc2c(c1)OCCN2C(=O)C[C@H]1SC(=N)NC1=O ZINC000742952942 579466082 /nfs/dbraw/zinc/46/60/82/579466082.db2.gz VASLNCHVMWGHMC-GFCCVEGCSA-N 0 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