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)c1cc(N2CCOCC2)ccc1[N-]S(=O)(=O)c1cccc(Cl)c1O ZINC000436476027 450592009 /nfs/dbraw/zinc/59/20/09/450592009.db2.gz DJVDILYTEQIADO-UHFFFAOYSA-N -1 2 411.867 1.782 20 0 HDADLM O=C(NCc1n[nH]c(=O)[nH]1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000673949027 1073923519 /nfs/dbraw/zinc/92/35/19/1073923519.db2.gz KIWZLUJIJSNNDT-UHFFFAOYSA-N -1 2 413.868 1.956 20 0 HDADLM O=C([N-]S(=O)(=O)CC1CC1)c1ccc2c(c1)[nH]c(=S)n(Cc1ccco1)c2=O ZINC000733702187 1076172030 /nfs/dbraw/zinc/17/20/30/1076172030.db2.gz CIBGSZBOTAJFEU-UHFFFAOYSA-N -1 2 419.484 1.796 20 0 HDADLM COCCCn1c(=O)c2ccc(C(=O)[N-]S(=O)(=O)CC3CC3)cc2[nH]c1=S ZINC000733704140 1076174116 /nfs/dbraw/zinc/17/41/16/1076174116.db2.gz YSTVWDITJSRJGA-UHFFFAOYSA-N -1 2 411.505 1.191 20 0 HDADLM CS(=O)(=O)[N-]c1nnc(NC(=O)c2sccc2S(=O)(=O)C(F)F)s1 ZINC000731003624 1076708146 /nfs/dbraw/zinc/70/81/46/1076708146.db2.gz KUHPPLKDBQPEFH-UHFFFAOYSA-N -1 2 418.450 1.220 20 0 HDADLM CC(C)(C)c1cc(NS(=O)(=O)c2ccc(N3C[C@H](C(=O)[O-])CC3=O)cc2)[nH]n1 ZINC000674763995 1074558499 /nfs/dbraw/zinc/55/84/99/1074558499.db2.gz POTPXVUBZFXSEI-LLVKDONJSA-N -1 2 406.464 1.946 20 0 HDADLM CC(C)(C)c1cc(NS(=O)(=O)c2ccc(N3C[C@@H](C(=O)[O-])CC3=O)cc2)[nH]n1 ZINC000674763996 1074558598 /nfs/dbraw/zinc/55/85/98/1074558598.db2.gz POTPXVUBZFXSEI-NSHDSACASA-N -1 2 406.464 1.946 20 0 HDADLM CS(=O)(=O)N1CCc2c1cccc2NS(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000543666076 1075477991 /nfs/dbraw/zinc/47/79/91/1075477991.db2.gz YMHXZXYVZBDWAH-UHFFFAOYSA-N -1 2 414.436 1.647 20 0 HDADLM CCOC(=O)c1c(F)cccc1NS(=O)(=O)c1ccc(C(=O)NCC(=O)[O-])cc1 ZINC000611443906 1075935633 /nfs/dbraw/zinc/93/56/33/1075935633.db2.gz JHGPNZGKRXESBG-UHFFFAOYSA-N -1 2 424.406 1.618 20 0 HDADLM Cc1cc(NS(=O)(=O)c2ccccc2S(=O)(=O)NC2CC2)cc(C(=O)[O-])c1 ZINC000507647676 1075979203 /nfs/dbraw/zinc/97/92/03/1075979203.db2.gz CCIRPKUZQFJVHK-UHFFFAOYSA-N -1 2 410.473 1.935 20 0 HDADLM CN(C(=O)c1ccc(F)c(S(=O)(=O)NC(C)(C)C)c1)[C@@H]1CC[N@H+]2CCO[C@H]1C2 ZINC001129279636 1075095446 /nfs/dbraw/zinc/09/54/46/1075095446.db2.gz CAJJKRYMUSAMGO-CVEARBPZSA-N -1 2 413.515 1.448 20 0 HDADLM CCOC(=O)c1cc(NS(=O)(=O)c2cc(Br)cc(C(=O)[O-])c2)[nH]n1 ZINC000547302014 1075566754 /nfs/dbraw/zinc/56/67/54/1075566754.db2.gz NOVBONBDUBZPGB-UHFFFAOYSA-N -1 2 418.225 1.848 20 0 HDADLM O=C([O-])CCCOc1ccc(S(=O)(=O)Nc2cnn(CCO)c2)cc1Cl ZINC000625080694 1073476869 /nfs/dbraw/zinc/47/68/69/1073476869.db2.gz QUBLVGHOSBRJPR-UHFFFAOYSA-N -1 2 403.844 1.573 20 0 HDADLM O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCO[C@H](c2nn[n-]n2)C1 ZINC000731854381 1075536013 /nfs/dbraw/zinc/53/60/13/1075536013.db2.gz ZVDDZAYRIRTGEH-INIZCTEOSA-N -1 2 414.447 1.214 20 0 HDADLM Cc1c(Br)cc(S(=O)(=O)Nc2cnn(CCO)c2)cc1C(=O)[O-] ZINC000673981427 1073973861 /nfs/dbraw/zinc/97/38/61/1073973861.db2.gz JWWHVTBUAODNJD-UHFFFAOYSA-N -1 2 404.242 1.445 20 0 HDADLM Cc1c(Br)cc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(CCO)c1 ZINC000675628553 1075243275 /nfs/dbraw/zinc/24/32/75/1075243275.db2.gz DIUQNHIWPYUZDR-UHFFFAOYSA-N -1 2 404.242 1.445 20 0 HDADLM CS(=O)(=O)N1CCc2c1cccc2NS(=O)(=O)c1cc(C(=O)[O-])ccc1O ZINC000543662302 1075432341 /nfs/dbraw/zinc/43/23/41/1075432341.db2.gz KEIDKIMEPBBBLH-UHFFFAOYSA-N -1 2 412.445 1.213 20 0 HDADLM O=C(NCc1nn[nH]n1)c1ccc2c(c1)[n-]c(=S)n(CCc1ccccc1)c2=O ZINC000732157969 1075639923 /nfs/dbraw/zinc/63/99/23/1075639923.db2.gz NGRIJYQLYIAVCE-UHFFFAOYSA-N -1 2 407.459 1.371 20 0 HDADLM COc1ccc(-c2nc(NC(=O)c3cc(C)c4c(=O)[n-]c(=O)nc-4[nH]3)n[nH]2)cc1OC ZINC000673673906 1073629952 /nfs/dbraw/zinc/62/99/52/1073629952.db2.gz TVGWCWJWQJIWJO-UHFFFAOYSA-N -1 2 423.389 1.799 20 0 HDADLM CCS(=O)(=O)c1ccc(C(=O)[O-])c(NS(=O)(=O)c2cccc3c2OCO3)c1 ZINC000509377083 1075322391 /nfs/dbraw/zinc/32/23/91/1075322391.db2.gz FPBCOTOUZYFWSS-UHFFFAOYSA-N -1 2 413.429 1.708 20 0 HDADLM O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCO[C@@H](c2nn[n-]n2)C1 ZINC000731855425 1075537475 /nfs/dbraw/zinc/53/74/75/1075537475.db2.gz LZHZRBDHZHIBCZ-MRXNPFEDSA-N -1 2 414.447 1.214 20 0 HDADLM COC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1 ZINC000731058465 1076719991 /nfs/dbraw/zinc/71/99/91/1076719991.db2.gz BHHXFNRCTYBDTR-UHFFFAOYSA-N -1 2 410.379 1.228 20 0 HDADLM CN(C)C(=O)Cn1cc(NS(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Cl)cn1 ZINC000727363613 1076104764 /nfs/dbraw/zinc/10/47/64/1076104764.db2.gz WNVSQQAHPCJAFR-UHFFFAOYSA-N -1 2 404.807 1.263 20 0 HDADLM CN(C(=O)c1ccc(F)c(S(=O)(=O)NC(C)(C)C)c1)[C@H]1CC[N@H+]2CCO[C@H]1C2 ZINC001129279641 1075096122 /nfs/dbraw/zinc/09/61/22/1075096122.db2.gz CAJJKRYMUSAMGO-HOTGVXAUSA-N -1 2 413.515 1.448 20 0 HDADLM CCn1c(=O)c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(Cl)cn3)cc2[nH]c1=S ZINC000732612758 1075801290 /nfs/dbraw/zinc/80/12/90/1075801290.db2.gz HTUBNRZCGUKVPI-UHFFFAOYSA-N -1 2 424.891 1.872 20 0 HDADLM CCOC(=O)c1n[nH]c(C2CCN(C(=O)[C@@H]3COCC[N@H+]3C3CCCC3)CC2)n1 ZINC000509174985 1073916760 /nfs/dbraw/zinc/91/67/60/1073916760.db2.gz XAVLIAMZVDFMOZ-INIZCTEOSA-N -1 2 405.499 1.331 20 0 HDADLM O=C([O-])c1cc2c(cc1NS(=O)(=O)c1cnn(C3CCOCC3)c1)OCCO2 ZINC000676722749 1075659950 /nfs/dbraw/zinc/65/99/50/1075659950.db2.gz UVUZVEAJLNRQBA-UHFFFAOYSA-N -1 2 409.420 1.505 20 0 HDADLM O=C([O-])[C@]1(NC(=O)Nc2cccc(S(=O)(=O)Nc3nccs3)c2)CCOC1 ZINC000576098299 939736797 /nfs/dbraw/zinc/73/67/97/939736797.db2.gz RFQOXWXAPBMHPE-HNNXBMFYSA-N -1 2 412.449 1.309 20 0 HDADLM Cn1ncc(NS(=O)(=O)c2ccc(I)cc2)c1C(=O)[O-] ZINC000611371824 1075916062 /nfs/dbraw/zinc/91/60/62/1075916062.db2.gz YCFRXWYUSZKQHR-UHFFFAOYSA-N -1 2 407.189 1.524 20 0 HDADLM Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)OCC1=Nc2ccccc2S(=O)(=O)N1 ZINC000731448407 1075345914 /nfs/dbraw/zinc/34/59/14/1075345914.db2.gz JXNGQBXQNQIPLH-UHFFFAOYSA-N -1 2 415.431 1.160 20 0 HDADLM O=C([O-])CCC(=O)c1ccc(S(=O)(=O)Nc2cnn(C[C@@H]3CCCO3)c2)cc1 ZINC000673986783 1073998326 /nfs/dbraw/zinc/99/83/26/1073998326.db2.gz VVTMJQKFHIVWKB-HNNXBMFYSA-N -1 2 407.448 1.910 20 0 HDADLM O=C([O-])[C@@]1(NC(=O)Nc2cccc(S(=O)(=O)Nc3nccs3)c2)CCOC1 ZINC000576098300 939736703 /nfs/dbraw/zinc/73/67/03/939736703.db2.gz RFQOXWXAPBMHPE-OAHLLOKOSA-N -1 2 412.449 1.309 20 0 HDADLM COCCS(=O)(=O)[N-]C(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccco1)c2=O ZINC000732520680 1075779144 /nfs/dbraw/zinc/77/91/44/1075779144.db2.gz DVXPRKICHSYBLY-UHFFFAOYSA-N -1 2 423.472 1.033 20 0 HDADLM CCn1cc(S(=O)(=O)Nc2cc(CS(C)(=O)=O)ccc2OC)cc1C(=O)[O-] ZINC000507579123 1075978757 /nfs/dbraw/zinc/97/87/57/1075978757.db2.gz JNRQVILTQCLDFD-UHFFFAOYSA-N -1 2 416.477 1.560 20 0 HDADLM O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCO[C@@H](c2nn[n-]n2)C1 ZINC000731854383 1075535972 /nfs/dbraw/zinc/53/59/72/1075535972.db2.gz ZVDDZAYRIRTGEH-MRXNPFEDSA-N -1 2 414.447 1.214 20 0 HDADLM Cc1onc(N)c1S(=O)(=O)[N-]c1cc(-c2n[nH]c(=O)[nH]2)cc(C(F)(F)F)c1 ZINC000570584722 1075732259 /nfs/dbraw/zinc/73/22/59/1075732259.db2.gz DHCJQSIWMQONAI-UHFFFAOYSA-N -1 2 404.330 1.876 20 0 HDADLM CCS(=O)(=O)Nc1ccccc1C(=O)OCC1=Nc2ccccc2S(=O)(=O)[N-]1 ZINC000727188386 1076077326 /nfs/dbraw/zinc/07/73/26/1076077326.db2.gz MYOQROBOYYBVJY-UHFFFAOYSA-N -1 2 423.472 1.627 20 0 HDADLM O=C([O-])c1cc(S(=O)(=O)Nc2cc(I)ccc2O)c[nH]1 ZINC000611291258 1075894275 /nfs/dbraw/zinc/89/42/75/1075894275.db2.gz MISUSQVETMVEDT-UHFFFAOYSA-N -1 2 408.173 1.824 20 0 HDADLM Cc1c(C(=O)[O-])cc(Br)cc1S(=O)(=O)Nc1cnn(CCO)c1 ZINC000673884580 1073856086 /nfs/dbraw/zinc/85/60/86/1073856086.db2.gz UHUIHVBNYAMYNY-UHFFFAOYSA-N -1 2 404.242 1.445 20 0 HDADLM CCn1c(=O)c2ccc(C(=O)[N-]S(=O)(=O)c3cc(C)ccn3)cc2[nH]c1=S ZINC000733867038 1076224179 /nfs/dbraw/zinc/22/41/79/1076224179.db2.gz USELEHCIZMLQHF-UHFFFAOYSA-N -1 2 404.473 1.527 20 0 HDADLM COCCCn1c(=O)c2ccc(C(=O)NC3(C(=O)[O-])CCCC3)cc2[nH]c1=S ZINC000769480961 939086381 /nfs/dbraw/zinc/08/63/81/939086381.db2.gz SSEQHHSLNNCSAJ-UHFFFAOYSA-N -1 2 405.476 1.849 20 0 HDADLM O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCO[C@H](c2nn[n-]n2)C1 ZINC000731855424 1075537604 /nfs/dbraw/zinc/53/76/04/1075537604.db2.gz LZHZRBDHZHIBCZ-INIZCTEOSA-N -1 2 414.447 1.214 20 0 HDADLM CS(=O)(=O)[N-]c1ccccc1C(=O)OCC1=Nc2ccccc2S(=O)(=O)N1 ZINC000727184559 1076075319 /nfs/dbraw/zinc/07/53/19/1076075319.db2.gz HWHNSWQNZVLDSI-UHFFFAOYSA-N -1 2 409.445 1.237 20 0 HDADLM NS(=O)(=O)c1cc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2O)ccc1Cl ZINC000674335859 1074283506 /nfs/dbraw/zinc/28/35/06/1074283506.db2.gz UQMXWEQOPZHWKC-UHFFFAOYSA-N -1 2 406.825 1.192 20 0 HDADLM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccnn2C)cc1 ZINC000727350825 1076097860 /nfs/dbraw/zinc/09/78/60/1076097860.db2.gz WGOKIWKQUWNUCC-UHFFFAOYSA-N -1 2 415.497 1.009 20 0 HDADLM O=C([O-])CCC(=O)c1ccc(S(=O)(=O)Nc2cnn(C[C@H]3CCCO3)c2)cc1 ZINC000673986790 1073998312 /nfs/dbraw/zinc/99/83/12/1073998312.db2.gz VVTMJQKFHIVWKB-OAHLLOKOSA-N -1 2 407.448 1.910 20 0 HDADLM CN(C)C(=O)Cn1cc(NS(=O)(=O)c2cc(Cl)c(Cl)c(C(=O)[O-])c2)cn1 ZINC000727362338 1076104730 /nfs/dbraw/zinc/10/47/30/1076104730.db2.gz LADCOMIGHFIXTP-UHFFFAOYSA-N -1 2 421.262 1.777 20 0 HDADLM