smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cccc(C)c1NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC000436559818 861851837 /nfs/dbraw/zinc/85/18/37/861851837.db2.gz BRBXSLGXDDEYCC-UHFFFAOYSA-N -2 1 416.524 4.378 20 0 HIADML CCCCC[C@@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC000436605737 861866551 /nfs/dbraw/zinc/86/65/51/861866551.db2.gz PYZNRXLNXYOJJI-MRXNPFEDSA-N -2 1 422.572 4.439 20 0 HIADML CCN(C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-])C1CCCCC1 ZINC000436760921 861950524 /nfs/dbraw/zinc/95/05/24/861950524.db2.gz UGNJWYODLKLEKX-UHFFFAOYSA-N -2 1 408.545 4.049 20 0 HIADML C[C@H](NC(=O)c1c([O-])cccc1F)c1ccccc1NC(=O)c1c([O-])cccc1F ZINC000436897958 862074393 /nfs/dbraw/zinc/07/43/93/862074393.db2.gz DNIHTKRFDNBIOY-LBPRGKRZSA-N -2 1 412.392 4.119 20 0 HIADML Cc1nc(-c2ccc([N-]S(=O)(=O)c3cc(C(=O)[O-])c(C)cc3C)cc2)oc1C ZINC000057120354 850551921 /nfs/dbraw/zinc/55/19/21/850551921.db2.gz FZNVDMVCHRVJHB-UHFFFAOYSA-N -2 1 400.456 4.074 20 0 HIADML Cc1nc2ccc([N-]S(=O)(=O)c3cc(Cl)c(Cl)c(C(=O)[O-])c3)cc2s1 ZINC000058488485 850837505 /nfs/dbraw/zinc/83/75/05/850837505.db2.gz BDYBFIHVVZEKIH-UHFFFAOYSA-N -2 1 417.295 4.411 20 0 HIADML Cc1cc(Br)cc(C)c1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1C ZINC000060800121 851216561 /nfs/dbraw/zinc/21/65/61/851216561.db2.gz KKKQQQKDCUXZFJ-UHFFFAOYSA-N -2 1 416.268 4.012 20 0 HIADML Cc1c(Cl)cc(S(=O)(=O)[N-]c2cccc(-c3ncco3)c2C)cc1C(=O)[O-] ZINC000427292911 856756312 /nfs/dbraw/zinc/75/63/12/856756312.db2.gz VXSKDUTXDFVFIL-UHFFFAOYSA-N -2 1 406.847 4.111 20 0 HIADML Cc1c([N-]S(=O)(=O)c2cc(Cl)cc(C(=O)[O-])c2C)cccc1-c1ncco1 ZINC000427333711 856776658 /nfs/dbraw/zinc/77/66/58/856776658.db2.gz BMWZBBAHQCHNHS-UHFFFAOYSA-N -2 1 406.847 4.111 20 0 HIADML O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccc(Oc3ccc(Cl)cn3)cc2)c1 ZINC000438776069 864271032 /nfs/dbraw/zinc/27/10/32/864271032.db2.gz MRWWLDOSGOKRHO-UHFFFAOYSA-N -2 1 404.831 4.026 20 0 HIADML O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccccc2COc2ccccc2)cc1Cl ZINC000438793572 864286647 /nfs/dbraw/zinc/28/66/47/864286647.db2.gz LAMDULCRHSYJMP-UHFFFAOYSA-N -2 1 417.870 4.418 20 0 HIADML CC(C)c1ccc(-n2cc([O-])c(C(=O)Nc3ccc(-c4cc(=O)[nH][n-]4)cc3)n2)cc1 ZINC000439065444 864516625 /nfs/dbraw/zinc/51/66/25/864516625.db2.gz BPQJUVQWSPXKET-UHFFFAOYSA-N -2 1 403.442 4.049 20 0 HIADML Cc1cc(C(=O)N(C)[C@@H](C)c2ccc(-c3ccccc3)cc2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000468912126 882969099 /nfs/dbraw/zinc/96/90/99/882969099.db2.gz LHFOKUOCRSXTGH-HNNXBMFYSA-N -2 1 414.465 4.245 20 0 HIADML Cc1cc(S(=O)(=O)[N-]c2ccccc2NC(=O)c2ccccc2)cc(C(=O)[O-])c1C ZINC000471122686 885659335 /nfs/dbraw/zinc/65/93/35/885659335.db2.gz YWJLBPIFVQXGKH-UHFFFAOYSA-N -2 1 424.478 4.055 20 0 HIADML CC(C)Sc1ccccc1[N-]S(=O)(=O)c1ccc(OCC(=O)[O-])c(Cl)c1 ZINC000471135383 885674967 /nfs/dbraw/zinc/67/49/67/885674967.db2.gz CNEQUOIKRZEOQO-UHFFFAOYSA-N -2 1 415.920 4.105 20 0 HIADML Cc1cc(S(=O)(=O)[N-]c2cc(F)c(Br)cc2C)cc(C(=O)[O-])c1C ZINC000471984265 886812150 /nfs/dbraw/zinc/81/21/50/886812150.db2.gz NEFUBEREUYMLSL-UHFFFAOYSA-N -2 1 416.268 4.012 20 0 HIADML Cc1cc(C)c(C(=O)[O-])cc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000471996432 886822294 /nfs/dbraw/zinc/82/22/94/886822294.db2.gz XWWXSQDXENTCLH-UHFFFAOYSA-N -2 1 424.478 4.055 20 0 HIADML O=C([O-])c1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1Br ZINC000476259812 891182928 /nfs/dbraw/zinc/18/29/28/891182928.db2.gz ULJCRMIJWFYMMG-UHFFFAOYSA-N -2 1 406.257 4.101 20 0 HIADML Cc1c([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2C)cccc1C(=O)Nc1ccccc1 ZINC000477409256 892362802 /nfs/dbraw/zinc/36/28/02/892362802.db2.gz YHTHRDAJFXNLEM-UHFFFAOYSA-N -2 1 424.478 4.055 20 0 HIADML Cc1ccc([N-]S(=O)(=O)c2cc(Cl)c(C)c(C(=O)[O-])c2)cc1-c1ncco1 ZINC000479266873 894538616 /nfs/dbraw/zinc/53/86/16/894538616.db2.gz OZEHPAFAICSUPA-UHFFFAOYSA-N -2 1 406.847 4.111 20 0 HIADML Cc1coc2ccc([N-]S(=O)(=O)c3ccc(C(=O)[O-])c(Br)c3)cc12 ZINC000479527216 894835004 /nfs/dbraw/zinc/83/50/04/894835004.db2.gz HFRHRISKUBMSHB-UHFFFAOYSA-N -2 1 410.245 4.003 20 0 HIADML Cc1nc(-c2ccc(S(=O)(=O)[N-]c3c(C)ccc(Cl)c3C(=O)[O-])cc2)co1 ZINC000484810218 900214649 /nfs/dbraw/zinc/21/46/49/900214649.db2.gz PGVHVJQBWVYIJQ-UHFFFAOYSA-N -2 1 406.847 4.111 20 0 HIADML CC[C@H](C)Sc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c(C)c1 ZINC000498426108 907896576 /nfs/dbraw/zinc/89/65/76/907896576.db2.gz PFDLBRADVDTJRB-LBPRGKRZSA-N -3 1 423.512 4.083 20 0 HIADML Cc1cc(S(=O)(=O)[N-]c2ccc3nc(Cc4ccccc4)oc3c2)ccc1C(=O)[O-] ZINC000507952697 916813397 /nfs/dbraw/zinc/81/33/97/916813397.db2.gz YCZNUSDBZHYGGX-UHFFFAOYSA-N -2 1 422.462 4.226 20 0 HIADML Cc1ccc(C)c(Sc2ccc([N-]S(=O)(=O)c3c[nH]c(C(=O)[O-])c3)cc2)c1 ZINC000509618238 918266446 /nfs/dbraw/zinc/26/64/46/918266446.db2.gz JVPCOYUZZHFCJU-UHFFFAOYSA-N -2 1 402.497 4.282 20 0 HIADML COc1ccccc1Oc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1F ZINC000511701367 920366245 /nfs/dbraw/zinc/36/62/45/920366245.db2.gz PCVDBNNZOLEDTR-UHFFFAOYSA-N -2 1 417.414 4.126 20 0 HIADML Cc1c(Cl)cc(S(=O)(=O)[N-]c2ccc3oc(C(C)C)nc3c2)cc1C(=O)[O-] ZINC000527284278 930626230 /nfs/dbraw/zinc/62/62/30/930626230.db2.gz KSSXYXLJDPOPGJ-UHFFFAOYSA-N -2 1 408.863 4.412 20 0 HIADML COCc1cc(Cl)cc(S(=O)(=O)[N-]c2cc(Cl)c(Cl)c(C(=O)[O-])c2)c1 ZINC000563579865 945222303 /nfs/dbraw/zinc/22/23/03/945222303.db2.gz WWZCTLIVWRNNDI-UHFFFAOYSA-N -2 1 424.689 4.292 20 0 HIADML CC(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)cc(C(=O)[O-])c2C)cc1Cl ZINC000543022865 939897214 /nfs/dbraw/zinc/89/72/14/939897214.db2.gz LMORPHRGQONDLO-UHFFFAOYSA-N -2 1 402.255 4.003 20 0 HIADML C[C@@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)cc1 ZINC000544097732 940325597 /nfs/dbraw/zinc/32/55/97/940325597.db2.gz VVYCPGUMARGJHQ-JTQLQIEISA-N -2 1 405.369 4.224 20 0 HIADML O=C([O-])c1cc(F)cc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)c1F ZINC000547612586 941068779 /nfs/dbraw/zinc/06/87/79/941068779.db2.gz LZFLEBFLKYFFST-UHFFFAOYSA-N -2 1 415.723 4.136 20 0 HIADML COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C(C)C)c(C(F)(F)F)c1 ZINC000550652388 941350258 /nfs/dbraw/zinc/35/02/58/941350258.db2.gz FPFNQSLSEJWUPD-UHFFFAOYSA-N -2 1 417.405 4.336 20 0 HIADML CCC(CC)N(C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-])C1CC1 ZINC000567532088 946364448 /nfs/dbraw/zinc/36/44/48/946364448.db2.gz CJFXOGBHUVFUIR-UHFFFAOYSA-N -2 1 408.545 4.048 20 0 HIADML O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)CCC3)cc(Cl)c1Cl ZINC000573498058 948218819 /nfs/dbraw/zinc/21/88/19/948218819.db2.gz UDANWHRBXGYMGK-UHFFFAOYSA-N -2 1 414.266 4.011 20 0 HIADML O=C([O-])c1ccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000013264898 845912054 /nfs/dbraw/zinc/91/20/54/845912054.db2.gz GHCRIIZVQKFNLE-UHFFFAOYSA-N -2 1 413.295 4.223 20 0 HIADML O=C([O-])c1cccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 ZINC000013340656 845913999 /nfs/dbraw/zinc/91/39/99/845913999.db2.gz VLEQBFMNXXOEKI-UHFFFAOYSA-N -2 1 413.295 4.223 20 0 HIADML CC[C@@H](C)[C@@H](C)N(C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-])C1CC1 ZINC000436567868 861854880 /nfs/dbraw/zinc/85/48/80/861854880.db2.gz PJRUHFQNFUXZST-ZIAGYGMSSA-N -2 1 422.572 4.294 20 0 HIADML CCC[C@]1(C)CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])C1 ZINC000436571455 861856235 /nfs/dbraw/zinc/85/62/35/861856235.db2.gz CWKSPRPYTNHEFT-HXUWFJFHSA-N -2 1 422.572 4.297 20 0 HIADML N#C[C@H](c1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1 ZINC000032631366 848057258 /nfs/dbraw/zinc/05/72/58/848057258.db2.gz LZXBILKOUZITBY-JOCHJYFZSA-N -2 1 420.490 4.160 20 0 HIADML CCC[C@@H](C)[C@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC000436600845 861865017 /nfs/dbraw/zinc/86/50/17/861865017.db2.gz GILSANAXZUGRBV-RHSMWYFYSA-N -2 1 422.572 4.295 20 0 HIADML CC(C)(C)[C@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])C1 ZINC000436918650 862100641 /nfs/dbraw/zinc/10/06/41/862100641.db2.gz HSBRWUXIFUNNQD-AWEZNQCLSA-N -2 1 422.572 4.153 20 0 HIADML CCc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(-c2nc(C)c(C)o2)cc1 ZINC000057120346 850552475 /nfs/dbraw/zinc/55/24/75/850552475.db2.gz JOCCUGZZOFPCGE-UHFFFAOYSA-N -2 1 400.456 4.020 20 0 HIADML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(OC3CCCC3)cc2)c(Cl)cc1F ZINC000063877522 851783112 /nfs/dbraw/zinc/78/31/12/851783112.db2.gz VXIKBRTVQXLSSZ-UHFFFAOYSA-N -2 1 413.854 4.300 20 0 HIADML CSc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 ZINC000064244870 851857074 /nfs/dbraw/zinc/85/70/74/851857074.db2.gz IEFNEWYPCVFPAB-UHFFFAOYSA-N -2 1 409.382 4.065 20 0 HIADML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Oc3ccc(Cl)cn3)cc2)cs1 ZINC000438772169 864268351 /nfs/dbraw/zinc/26/83/51/864268351.db2.gz MCTWUERDKFUCLV-UHFFFAOYSA-N -2 1 410.860 4.088 20 0 HIADML Cc1nc(-c2cccc([N-]S(=O)(=O)c3ccc(C(=O)[O-])c(Cl)c3)c2)oc1C ZINC000438789291 864282630 /nfs/dbraw/zinc/28/26/30/864282630.db2.gz AWXOBFONLQMSMN-UHFFFAOYSA-N -2 1 406.847 4.111 20 0 HIADML Cc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1ccc2nc(C(C)(C)C)sc2c1 ZINC000438795376 864288017 /nfs/dbraw/zinc/28/80/17/864288017.db2.gz KMKOHHMTZAFMAD-UHFFFAOYSA-N -2 1 404.513 4.401 20 0 HIADML CC(C)(C)c1nc2ccc(S(=O)(=O)[N-]c3ccc(F)c(C(=O)[O-])c3)cc2s1 ZINC000438801037 864292348 /nfs/dbraw/zinc/29/23/48/864292348.db2.gz JVSGPZUFRGSJQJ-UHFFFAOYSA-N -2 1 408.476 4.232 20 0 HIADML O=C([O-])c1ccc(F)c([N-]S(=O)(=O)c2cc(Cl)ccc2OCC2CCC2)c1 ZINC000468544258 882584379 /nfs/dbraw/zinc/58/43/79/882584379.db2.gz VHPHQHDIJBCXAN-UHFFFAOYSA-N -2 1 413.854 4.157 20 0 HIADML Cc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(OCC(F)F)c2ccccc21 ZINC000460462957 873145535 /nfs/dbraw/zinc/14/55/35/873145535.db2.gz XNEWELJVKZOQQJ-UHFFFAOYSA-N -2 1 421.421 4.291 20 0 HIADML Cc1ccnc(Oc2cc([N-]S(=O)(=O)c3ccc(C)c(C(=O)[O-])c3)ccc2C)c1 ZINC000460828464 873714548 /nfs/dbraw/zinc/71/45/48/873714548.db2.gz JCISKCNZROLVRR-UHFFFAOYSA-N -2 1 412.467 4.298 20 0 HIADML Cc1c(CSC(C)C)cccc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC000460839802 873730500 /nfs/dbraw/zinc/73/05/00/873730500.db2.gz MWTXNRNCQMHOTN-UHFFFAOYSA-N -2 1 407.557 4.455 20 0 HIADML O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccncc3)cc2)c(Cl)c1 ZINC000462069984 875180328 /nfs/dbraw/zinc/18/03/28/875180328.db2.gz JJGIFMBDYXAMSN-UHFFFAOYSA-N -2 1 404.831 4.026 20 0 HIADML COc1ccc(S(=O)(=O)[N-]c2c(C)cc(Cl)c3ccccc32)cc1CC(=O)[O-] ZINC000462350593 875465281 /nfs/dbraw/zinc/46/52/81/875465281.db2.gz CHFAKZSWOJLBSC-UHFFFAOYSA-N -2 1 419.886 4.238 20 0 HIADML CSc1ccc(S(=O)(=O)[N-]c2ccc(S[C@H](C)C(=O)[O-])cc2)cc1Cl ZINC000504681017 913418800 /nfs/dbraw/zinc/41/88/00/913418800.db2.gz RETAJYLHRRBMPB-SNVBAGLBSA-N -2 1 417.961 4.428 20 0 HIADML C[C@@H](Sc1ccc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1)C(=O)[O-] ZINC000504686623 913426276 /nfs/dbraw/zinc/42/62/76/913426276.db2.gz HUKGHUDLSVKOLC-SECBINFHSA-N -2 1 406.312 4.359 20 0 HIADML Cc1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(S[C@H](C)C(=O)[O-])cc3)cc2)co1 ZINC000504693728 913430952 /nfs/dbraw/zinc/43/09/52/913430952.db2.gz AYEDSZQWICZFBD-GFCCVEGCSA-N -2 1 418.496 4.016 20 0 HIADML 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