smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@](NC(=O)Nc1cccc(S(=O)(=O)Nc2nccs2)c1)(C(=O)[O-])C1CC1 ZINC000576421281 939739073 /nfs/dbraw/zinc/73/90/73/939739073.db2.gz DSAGRFLIKZYMDY-MRXNPFEDSA-N -1 2 410.477 2.319 20 0 HEADLM CC(C)(C(=O)[O-])c1ccc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2F)cc1 ZINC000740706252 1076227215 /nfs/dbraw/zinc/22/72/15/1076227215.db2.gz TWDVLXQWNVAMMY-UHFFFAOYSA-N -1 2 415.464 2.392 20 0 HEADLM Cc1cc(C(=O)N2CCOCC2)ccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000768054977 1080296983 /nfs/dbraw/zinc/29/69/83/1080296983.db2.gz PEEUNDCVEHQADN-UHFFFAOYSA-N -1 2 422.434 2.106 20 0 HEADLM CSc1nnnn1-c1cccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1 ZINC000745977337 1078715805 /nfs/dbraw/zinc/71/58/05/1078715805.db2.gz VUXWMEHHPYDENN-UHFFFAOYSA-N -1 2 409.424 2.022 20 0 HEADLM CCNC(=O)N1CCc2ccc(NS(=O)(=O)c3cc(C(=O)[O-])ccc3F)cc21 ZINC000745979030 1078716885 /nfs/dbraw/zinc/71/68/85/1078716885.db2.gz GPPDXUIEVOWODY-UHFFFAOYSA-N -1 2 407.423 2.417 20 0 HEADLM CS(=O)(=O)c1cc(S(=O)(=O)Nc2cccc(CC(=O)[O-])c2)c(Cl)s1 ZINC000770634610 1078906989 /nfs/dbraw/zinc/90/69/89/1078906989.db2.gz IZWNZGQWEKFDLD-UHFFFAOYSA-N -1 2 409.894 2.233 20 0 HEADLM COc1cc(S(=O)(=O)Nc2cc(C(=O)[O-])cc(OC)c2OC)cnc1Cl ZINC000767466075 1079867345 /nfs/dbraw/zinc/86/73/45/1079867345.db2.gz FZIPSBLEYMIGAE-UHFFFAOYSA-N -1 2 402.812 2.260 20 0 HEADLM COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1cc(F)c(C(=O)[O-])c(F)c1 ZINC000743262292 1077017408 /nfs/dbraw/zinc/01/74/08/1077017408.db2.gz OTAIOVKYFOAJED-UHFFFAOYSA-N -1 2 400.359 2.431 20 0 HEADLM O=C([O-])c1cc(S(=O)(=O)Nc2cnn(-c3ncccn3)c2)cc(Cl)c1Cl ZINC000737760017 1075924220 /nfs/dbraw/zinc/92/42/20/1075924220.db2.gz KFOKBXCGTOLFHE-UHFFFAOYSA-N -1 2 414.230 2.468 20 0 HEADLM O=C([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)c(F)c1 ZINC000743251866 1077014360 /nfs/dbraw/zinc/01/43/60/1077014360.db2.gz YCVSIBFCWRXQDS-UHFFFAOYSA-N -1 2 409.363 2.321 20 0 HEADLM Cc1nn2cc(S(=O)(=O)Nc3cc(F)c(C(=O)[O-])c(F)c3)cnc2c1Cl ZINC000766323412 1077754736 /nfs/dbraw/zinc/75/47/36/1077754736.db2.gz VCYQVBNWXGXHAK-UHFFFAOYSA-N -1 2 402.766 2.468 20 0 HEADLM COCC[S@](=O)Cc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1 ZINC000745979620 1078716793 /nfs/dbraw/zinc/71/67/93/1078716793.db2.gz YDQJDMSCRFWQGB-SANMLTNESA-N -1 2 415.464 2.220 20 0 HEADLM Cc1cc(C(=O)Nc2ccccc2C(=O)NCC(F)(F)F)[n-]c2nc(=O)[nH]c(=O)c1-2 ZINC000746112183 1078792056 /nfs/dbraw/zinc/79/20/56/1078792056.db2.gz TZLZTMINDCDCKR-UHFFFAOYSA-N -1 2 421.335 2.289 20 0 HEADLM CS(=O)(=O)c1cc(S(=O)(=O)Nc2cccc(F)c2C(=O)[O-])c(Cl)s1 ZINC000770634252 1078906573 /nfs/dbraw/zinc/90/65/73/1078906573.db2.gz UCILHBCTEXDSMR-UHFFFAOYSA-N -1 2 413.857 2.443 20 0 HEADLM COC(=O)c1ccc(S(=O)(=O)Nc2cc(F)c(C(=O)[O-])c(F)c2)c(OC)c1 ZINC000785487177 1079103306 /nfs/dbraw/zinc/10/33/06/1079103306.db2.gz LACYFITZBLMXKG-UHFFFAOYSA-N -1 2 401.343 2.259 20 0 HEADLM Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)c1 ZINC000743836980 1077139537 /nfs/dbraw/zinc/13/95/37/1077139537.db2.gz VYQMCKCVRKJSCM-UHFFFAOYSA-N -1 2 421.399 2.196 20 0 HEADLM COCCn1nc(C)c(NS(=O)(=O)c2cc(Cl)c(F)c(C(=O)[O-])c2)c1C ZINC000767738815 1080059745 /nfs/dbraw/zinc/05/97/45/1080059745.db2.gz PTBJWXKAGMHEQA-UHFFFAOYSA-N -1 2 405.835 2.438 20 0 HEADLM O=C([O-])CNC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=S)[nH]c2c1 ZINC000769475798 1081092229 /nfs/dbraw/zinc/09/22/29/1081092229.db2.gz QOIJJAXNLLUCIF-UHFFFAOYSA-N -1 2 403.847 2.201 20 0 HEADLM COc1ccc(S(=O)(=O)Nc2cc(C)ccc2O)c([N-]S(=O)(=O)C(F)F)c1 ZINC000769635065 1081153149 /nfs/dbraw/zinc/15/31/49/1081153149.db2.gz YVXMXJMQTYXLBE-UHFFFAOYSA-N -1 2 422.431 2.474 20 0 HEADLM CCOCCCNC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1 ZINC000745978607 1078716341 /nfs/dbraw/zinc/71/63/41/1078716341.db2.gz YZCSCWRONDBISL-UHFFFAOYSA-N -1 2 424.450 2.481 20 0 HEADLM CS(=O)(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2C(=O)[O-])c(Cl)s1 ZINC000770633439 1078905537 /nfs/dbraw/zinc/90/55/37/1078905537.db2.gz HHNMTZBKOIDOKN-UHFFFAOYSA-N -1 2 413.857 2.443 20 0 HEADLM CCn1c(=O)c2ccc(C(=O)[N-]S(=O)(=O)CC3CCCCC3)cc2[nH]c1=S ZINC000746445237 1078967694 /nfs/dbraw/zinc/96/76/94/1078967694.db2.gz YNNRGZQBWYFVNT-UHFFFAOYSA-N -1 2 409.533 2.345 20 0 HEADLM COc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl ZINC000742234328 1080093610 /nfs/dbraw/zinc/09/36/10/1080093610.db2.gz XODGKIRKZNYLFN-UHFFFAOYSA-N -1 2 419.864 2.251 20 0 HEADLM NC(=O)C1CCN(c2ccccc2NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)CC1 ZINC000745979316 1078716844 /nfs/dbraw/zinc/71/68/44/1078716844.db2.gz YNJCCWHTYHYEME-UHFFFAOYSA-N -1 2 421.450 2.026 20 0 HEADLM O=C([O-])c1cc(S(=O)(=O)Nc2cnn(C[C@H]3CCCO3)c2)cc(Cl)c1F ZINC000767739857 1080059714 /nfs/dbraw/zinc/05/97/14/1080059714.db2.gz UTIYCNGSVXHCJR-SNVBAGLBSA-N -1 2 403.819 2.354 20 0 HEADLM COCCOC(=O)Nc1cccc(NC(=O)c2cc(C)c3c(=O)[nH]c(=O)nc-3[n-]2)c1 ZINC000746166346 1078813957 /nfs/dbraw/zinc/81/39/57/1078813957.db2.gz MAKRKWOZTLQFSB-UHFFFAOYSA-N -1 2 413.390 2.192 20 0 HEADLM NC(=O)CCOc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])c(F)cc1Cl ZINC000746351562 1078870315 /nfs/dbraw/zinc/87/03/15/1078870315.db2.gz SHOWEVPOVCFYAE-UHFFFAOYSA-N -1 2 416.814 2.232 20 0 HEADLM CCNC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(C(=O)[O-])cc3F)cc21 ZINC000743265162 1077018580 /nfs/dbraw/zinc/01/85/80/1077018580.db2.gz RCBBZKOYUNWPCJ-UHFFFAOYSA-N -1 2 407.423 2.417 20 0 HEADLM O=C([O-])c1cc(S(=O)(=O)Nc2cnn(C[C@@H]3CCCO3)c2)cc(Cl)c1F ZINC000767739855 1080060051 /nfs/dbraw/zinc/06/00/51/1080060051.db2.gz UTIYCNGSVXHCJR-JTQLQIEISA-N -1 2 403.819 2.354 20 0 HEADLM Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2ccc(CCS(C)(=O)=O)cc2)c1F ZINC000746598859 1080737784 /nfs/dbraw/zinc/73/77/84/1080737784.db2.gz MZHSUJXFVDTHCU-UHFFFAOYSA-N -1 2 415.464 2.220 20 0 HEADLM CCCn1cc(NS(=O)(=O)c2ccc(OC)cc2[N-]S(=O)(=O)C(F)F)cn1 ZINC000769634268 1081152208 /nfs/dbraw/zinc/15/22/08/1081152208.db2.gz RWISMBHQXGOHGC-UHFFFAOYSA-N -1 2 424.451 2.067 20 0 HEADLM COCCCn1c(=O)c2ccc(C(=O)NC3CCC(C(=O)[O-])CC3)cc2[nH]c1=S ZINC000769685345 1078479950 /nfs/dbraw/zinc/47/99/50/1078479950.db2.gz FGZCVKSGXFWANR-UHFFFAOYSA-N -1 2 419.503 2.095 20 0 HEADLM Cc1cc(C(=O)Nc2ccc(N3C(=O)CCCC3=O)cc2)[n-]c2nc(=O)[nH]c(=O)c1-2 ZINC000746126534 1078799164 /nfs/dbraw/zinc/79/91/64/1078799164.db2.gz HCVLLMSMQXKHSE-UHFFFAOYSA-N -1 2 407.386 2.040 20 0 HEADLM O=C([O-])c1cc(S(=O)(=O)Nc2cnn(C[C@H]3CCCO3)c2)c(Cl)cc1F ZINC000746351545 1078870407 /nfs/dbraw/zinc/87/04/07/1078870407.db2.gz RTYUYQYTVBNOJO-SNVBAGLBSA-N -1 2 403.819 2.354 20 0 HEADLM O=C(Cn1c(=O)c2ccccc2[nH]c1=S)Nc1nccc(Br)c1[O-] ZINC001169372609 1079244814 /nfs/dbraw/zinc/24/48/14/1079244814.db2.gz KWXQVKJLHYVLIW-UHFFFAOYSA-N -1 2 407.249 2.187 20 0 HEADLM COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CC[C@@H](C(=O)[O-])C3)ccc2F)cc1 ZINC000769511390 1081103530 /nfs/dbraw/zinc/10/35/30/1081103530.db2.gz FURBXZMRNSWTSO-CYBMUJFWSA-N -1 2 422.434 2.182 20 0 HEADLM O=C([O-])[C@H]1CCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)C1 ZINC000769511456 1081103644 /nfs/dbraw/zinc/10/36/44/1081103644.db2.gz BNYVNTHSFMRDPT-INIZCTEOSA-N -1 2 423.494 2.475 20 0 HEADLM COCCCn1c(=O)c2ccc(C(=O)N3CCC[C@H](CC(=O)[O-])C3)cc2[nH]c1=S ZINC000769528124 1081109564 /nfs/dbraw/zinc/10/95/64/1081109564.db2.gz QVDYPYYVAZCMHZ-CYBMUJFWSA-N -1 2 419.503 2.049 20 0 HEADLM CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1 ZINC000745977019 1078715918 /nfs/dbraw/zinc/71/59/18/1078715918.db2.gz OGCVEVGRRAYBNH-UHFFFAOYSA-N -1 2 416.452 2.013 20 0 HEADLM Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)NC1CC[NH+](c2ccc(N(C)C)cc2)CC1 ZINC000741981886 1076702173 /nfs/dbraw/zinc/70/21/73/1076702173.db2.gz BNBFEKMAKNXBRO-UHFFFAOYSA-N -1 2 422.533 2.445 20 0 HEADLM O=C([O-])[C@@H]1CCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)C1 ZINC000769511459 1081103502 /nfs/dbraw/zinc/10/35/02/1081103502.db2.gz BNYVNTHSFMRDPT-MRXNPFEDSA-N -1 2 423.494 2.475 20 0 HEADLM CC[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(OC)cc2)c1)C(=O)[O-] ZINC000769562433 1081126270 /nfs/dbraw/zinc/12/62/70/1081126270.db2.gz BFBQOGLJGPRYHK-OAHLLOKOSA-N -1 2 410.423 2.228 20 0 HEADLM O=C([O-])c1ccc(F)c(S(=O)(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)c1 ZINC000745976567 1078715791 /nfs/dbraw/zinc/71/57/91/1078715791.db2.gz GQTMORVSXRCSPY-HNNXBMFYSA-N -1 2 408.407 2.442 20 0 HEADLM Cc1cc(C(=O)Nc2ccc(N3CCCCC3)cc2C(N)=O)[n-]c2nc(=O)[nH]c(=O)c1-2 ZINC000746405634 1078903397 /nfs/dbraw/zinc/90/33/97/1078903397.db2.gz PSCYWUAFKKTHSZ-UHFFFAOYSA-N -1 2 422.445 2.086 20 0 HEADLM O=C([O-])c1cc(S(=O)(=O)Nc2ccc3[nH]nnc3c2)c(Br)cc1F ZINC000771151569 1079163414 /nfs/dbraw/zinc/16/34/14/1079163414.db2.gz OPSUXXRZGSNHPX-UHFFFAOYSA-N -1 2 415.200 2.359 20 0 HEADLM O=C([O-])c1cc(S(=O)(=O)Nc2ccc3n[nH]nc3c2)c(Br)cc1F ZINC000771151569 1079163422 /nfs/dbraw/zinc/16/34/22/1079163422.db2.gz OPSUXXRZGSNHPX-UHFFFAOYSA-N -1 2 415.200 2.359 20 0 HEADLM COc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1N1CCOC1=O ZINC000745979346 1078716814 /nfs/dbraw/zinc/71/68/14/1078716814.db2.gz MXWBPXBZBDCCFS-UHFFFAOYSA-N -1 2 410.379 2.290 20 0 HEADLM COc1cc(OC)c(NS(=O)(=O)c2cnc(Cl)c(OC)c2)c(C(=O)[O-])c1 ZINC000767456897 1079883194 /nfs/dbraw/zinc/88/31/94/1079883194.db2.gz MJXRRRYDEDZLCB-UHFFFAOYSA-N -1 2 402.812 2.260 20 0 HEADLM COc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)CCC(=O)[O-])ccc2F)cc1 ZINC000769541946 1081118255 /nfs/dbraw/zinc/11/82/55/1081118255.db2.gz QECATHGDBFZEOX-UHFFFAOYSA-N -1 2 410.423 2.182 20 0 HEADLM COc1ccc(S(=O)(=O)Nc2cccc(C)c2O)c([N-]S(=O)(=O)C(F)F)c1 ZINC000769634051 1081150988 /nfs/dbraw/zinc/15/09/88/1081150988.db2.gz PDLHLVCUWAOULY-UHFFFAOYSA-N -1 2 422.431 2.474 20 0 HEADLM CS(=O)(=O)c1ccc(F)c(S(=O)(=O)Nc2cc(F)c(C(=O)[O-])c(F)c2)c1 ZINC000742231744 1076802432 /nfs/dbraw/zinc/80/24/32/1076802432.db2.gz HAQCLXSRBXISLP-UHFFFAOYSA-N -1 2 409.363 2.006 20 0 HEADLM COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC[C@@H]3C(=O)[O-])ccc2F)cc1 ZINC000769513195 1081103625 /nfs/dbraw/zinc/10/36/25/1081103625.db2.gz HFYNHLXAUBBBRJ-MRXNPFEDSA-N -1 2 422.434 2.324 20 0 HEADLM C[C@@](NC(=O)Nc1cccc(S(=O)(=O)Nc2nccs2)c1)(C(=O)[O-])C1CC1 ZINC000576421280 939739182 /nfs/dbraw/zinc/73/91/82/939739182.db2.gz DSAGRFLIKZYMDY-INIZCTEOSA-N -1 2 410.477 2.319 20 0 HEADLM Cc1c(CS(C)(=O)=O)cccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000745979410 1078716839 /nfs/dbraw/zinc/71/68/39/1078716839.db2.gz PCKBXGDKQJDGKO-UHFFFAOYSA-N -1 2 401.437 2.178 20 0 HEADLM CCn1c(=O)c2ccc(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)cc2[nH]c1=S ZINC000766695023 1079284108 /nfs/dbraw/zinc/28/41/08/1079284108.db2.gz XMHGHNQDADDUNU-UHFFFAOYSA-N -1 2 423.438 2.107 20 0 HEADLM COc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C(=O)[O-])C(C)C)ccc2F)cc1 ZINC000769558259 1081124347 /nfs/dbraw/zinc/12/43/47/1081124347.db2.gz BZVDKYXQHPZSIU-QGZVFWFLSA-N -1 2 424.450 2.474 20 0 HEADLM COC(=O)c1cc(NS(=O)(=O)c2sc(C(=O)[O-])cc2Br)cn1C ZINC000769634832 1081153046 /nfs/dbraw/zinc/15/30/46/1081153046.db2.gz WQPLAUUKDQDLRF-UHFFFAOYSA-N -1 2 423.266 2.135 20 0 HEADLM Cc1ccc(C(=O)N2CCOCC2)cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000745978914 1078716829 /nfs/dbraw/zinc/71/68/29/1078716829.db2.gz DPQURDSAXPBPNN-UHFFFAOYSA-N -1 2 422.434 2.106 20 0 HEADLM COc1cc(S(=O)(=O)Nc2ccccc2-n2ccc(C(=O)[O-])n2)cnc1Cl ZINC000767458176 1079883172 /nfs/dbraw/zinc/88/31/72/1079883172.db2.gz BAXTUSJVCGPQSK-UHFFFAOYSA-N -1 2 408.823 2.428 20 0 HEADLM COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC[C@H]3C(=O)[O-])ccc2F)cc1 ZINC000769513194 1081103490 /nfs/dbraw/zinc/10/34/90/1081103490.db2.gz HFYNHLXAUBBBRJ-INIZCTEOSA-N -1 2 422.434 2.324 20 0 HEADLM COc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C(=O)[O-])C(C)C)ccc2F)cc1 ZINC000769533614 1081113317 /nfs/dbraw/zinc/11/33/17/1081113317.db2.gz BZVDKYXQHPZSIU-KRWDZBQOSA-N -1 2 424.450 2.474 20 0 HEADLM COc1ccc(S(=O)(=O)Nc2cnc(C)s2)c([N-]S(=O)(=O)C(F)F)c1 ZINC000769636479 1081156733 /nfs/dbraw/zinc/15/67/33/1081156733.db2.gz VQPPCEXJMJWNDF-UHFFFAOYSA-N -1 2 413.449 2.225 20 0 HEADLM O=C([O-])c1ccc(F)c(S(=O)(=O)Nc2ccc(N3C(=O)CCCC3=O)cc2)c1 ZINC000745976623 1078715871 /nfs/dbraw/zinc/71/58/71/1078715871.db2.gz 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