smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC[C@@H](CO)NC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000280069982 530350220 /nfs/dbraw/zinc/35/02/20/530350220.db2.gz RJIAKJRAQOEIQW-LLVKDONJSA-N 0 2 386.451 0.992 20 10 GCCDLN O=C1NC[C@@H]2CN(Cc3cc(Cl)cc(Br)c3O)CCN2C1=O ZINC000894084714 638662432 /nfs/dbraw/zinc/66/24/32/638662432.db2.gz LCWNKFJYGNAKKA-SNVBAGLBSA-N 0 2 388.649 0.951 20 10 GCCDLN COc1ccc(NS(=O)(=O)c2cccc3nonc32)cc1S(N)(=O)=O ZINC000765027214 640657956 /nfs/dbraw/zinc/65/79/56/640657956.db2.gz HWXBLMPPCCOPFM-UHFFFAOYSA-N 0 2 384.395 0.680 20 10 GCCDLN CNS(=O)(=O)c1cc(NS(=O)(=O)c2c[nH]c(C(=O)OC)c2)ccc1O ZINC000790408417 641413892 /nfs/dbraw/zinc/41/38/92/641413892.db2.gz YJITYYJBBRZFKH-UHFFFAOYSA-N 0 2 389.411 0.216 20 10 GCCDLN O=C(c1cc(O)[nH]c(=O)c1)N1CC[C@@]2(C1)CN(CC(F)(F)F)C(=O)CO2 ZINC001270743455 1195515295 /nfs/dbraw/zinc/51/52/95/1195515295.db2.gz ZZVXQWWLHMIYKK-CQSZACIVSA-N 0 2 375.303 0.499 20 10 GCCDLN CN(C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)C1(C)COC1 ZINC001185548605 1205923275 /nfs/dbraw/zinc/92/32/75/1205923275.db2.gz QLHNOSWSRQUYJN-SSDOTTSWSA-N 0 2 375.333 0.827 20 10 GCCDLN C[C@H]1CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)C[C@@H]1O ZINC001185548936 1205923567 /nfs/dbraw/zinc/92/35/67/1205923567.db2.gz SATLSPILWIYCTL-CVJICSNFSA-N 0 2 375.333 0.419 20 10 GCCDLN O=C(NCCc1cc[nH]n1)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185553490 1205923887 /nfs/dbraw/zinc/92/38/87/1205923887.db2.gz QVJHWAPRCIKVCI-MRVPVSSYSA-N 0 2 385.332 0.662 20 10 GCCDLN O=C(N[C@H]1COC(=O)C1)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185554676 1205923980 /nfs/dbraw/zinc/92/39/80/1205923980.db2.gz ZRQBUSJYMJUYCE-RITPCOANSA-N 0 2 375.289 0.012 20 10 GCCDLN O=C(NCCc1cc[nH]n1)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185553491 1205924117 /nfs/dbraw/zinc/92/41/17/1205924117.db2.gz QVJHWAPRCIKVCI-QMMMGPOBSA-N 0 2 385.332 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O=C1CN(Cc2cccc(NS(=O)(=O)c3cccc4nonc43)c2)CCN1 ZINC000812344125 1205664292 /nfs/dbraw/zinc/66/42/92/1205664292.db2.gz PNLSZWLMUWICJI-UHFFFAOYSA-N 0 2 387.421 0.955 20 10 GCCDLN CN(CC(=O)Nc1cc2c(cc1O)C(=O)c1ccccc1C2=O)S(C)(=O)=O ZINC001182877341 1205882319 /nfs/dbraw/zinc/88/23/19/1205882319.db2.gz ARVXNLPWEVMYBI-UHFFFAOYSA-N 0 2 388.401 0.998 20 10 GCCDLN O=C(NC[C@H]1CCOC1)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185553117 1205923605 /nfs/dbraw/zinc/92/36/05/1205923605.db2.gz MXSUYMXBJNLUSX-HTQZYQBOSA-N 0 2 375.333 0.733 20 10 GCCDLN CN(C)C(=O)CN(C)C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185550222 1205923664 /nfs/dbraw/zinc/92/36/64/1205923664.db2.gz ZVMHDDQCQBOANI-SSDOTTSWSA-N 0 2 390.348 0.126 20 10 GCCDLN O=C(NCc1cc[nH]c(=O)c1)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185552303 1205923699 /nfs/dbraw/zinc/92/36/99/1205923699.db2.gz DUFNWCQZERHMCI-QMMMGPOBSA-N 0 2 398.327 0.997 20 10 GCCDLN CC1(C)[C@H](O)C[C@@H]1NC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185557981 1205923925 /nfs/dbraw/zinc/92/39/25/1205923925.db2.gz GFKWMNBWSVQZAT-NRZXQICZSA-N 0 2 389.360 0.855 20 10 GCCDLN Cc1cnc(NC(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)c(=O)[nH]1 ZINC001185558028 1205923945 /nfs/dbraw/zinc/92/39/45/1205923945.db2.gz HMUNFXUKHDABHU-LURJTMIESA-N 0 2 399.315 0.610 20 10 GCCDLN C[C@@H]1C[C@H](O)CCN1C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185547376 1205924803 /nfs/dbraw/zinc/92/48/03/1205924803.db2.gz JKKJEGUHLBXKBQ-IWSPIJDZSA-N 0 2 389.360 0.952 20 10 GCCDLN Cn1ncc2c1CN(C(=O)[C@@H]1CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c31)C2 ZINC001185547617 1205924825 /nfs/dbraw/zinc/92/48/25/1205924825.db2.gz LOMUNGOZHDIOFN-MRVPVSSYSA-N 0 2 397.343 0.856 20 10 GCCDLN O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CCCC12COC2 ZINC001185546953 1205924929 /nfs/dbraw/zinc/92/49/29/1205924929.db2.gz GCLUCQHYBNWPKT-QMMMGPOBSA-N 0 2 387.344 0.971 20 10 GCCDLN CN(C)S(=O)(=O)c1cccc(NS(=O)(=O)c2cccc3nonc32)c1N ZINC000790072018 1205455456 /nfs/dbraw/zinc/45/54/56/1205455456.db2.gz VFPCPOXBBYIZEP-UHFFFAOYSA-N 0 2 397.438 0.856 20 10 GCCDLN COc1ccc(N2CCN(C(=O)Cn3[nH]cc4c(=O)ncnc3-4)CC2)c(OC)c1 ZINC001132032228 1205633258 /nfs/dbraw/zinc/63/32/58/1205633258.db2.gz OXMWSTQSPVYGNE-UHFFFAOYSA-N 0 2 398.423 0.437 20 10 GCCDLN O=C([C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CCn2nncc2C1 ZINC001185548098 1205923251 /nfs/dbraw/zinc/92/32/51/1205923251.db2.gz OGMHABDNKBVIRR-MRVPVSSYSA-N 0 2 398.331 0.214 20 10 GCCDLN O=C(NCc1cccnn1)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185552349 1205923437 /nfs/dbraw/zinc/92/34/37/1205923437.db2.gz FUMCJKZLUVNCQQ-QMMMGPOBSA-N 0 2 383.316 0.686 20 10 GCCDLN CN(C)C(=O)CN(C)C(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185550223 1205923561 /nfs/dbraw/zinc/92/35/61/1205923561.db2.gz ZVMHDDQCQBOANI-ZETCQYMHSA-N 0 2 390.348 0.126 20 10 GCCDLN Cc1ncc(CNC(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)cn1 ZINC001185552527 1205923570 /nfs/dbraw/zinc/92/35/70/1205923570.db2.gz HPCLAALFBPMNHJ-VIFPVBQESA-N 0 2 397.343 0.995 20 10 GCCDLN O=C([C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CCC2(COC2)C1 ZINC001185549154 1205923596 /nfs/dbraw/zinc/92/35/96/1205923596.db2.gz SVTBHMVVWFKICH-MRVPVSSYSA-N 0 2 387.344 0.829 20 10 GCCDLN O=C(NCC1(O)CCC1)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185554044 1205923831 /nfs/dbraw/zinc/92/38/31/1205923831.db2.gz VOQKPQUDFDEVAJ-SSDOTTSWSA-N 0 2 375.333 0.611 20 10 GCCDLN CCOC(=O)CCNC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185553414 1205923878 /nfs/dbraw/zinc/92/38/78/1205923878.db2.gz PZMVBVIIGCYJRK-ZETCQYMHSA-N 0 2 391.332 0.649 20 10 GCCDLN O=C(N[C@H]1CCC[C@H]1CO)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185558012 1205923958 /nfs/dbraw/zinc/92/39/58/1205923958.db2.gz HDLUAJDYWLYHFG-NRPADANISA-N 0 2 389.360 0.857 20 10 GCCDLN Nc1cnc(NC(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)cn1 ZINC001185541288 1205924570 /nfs/dbraw/zinc/92/45/70/1205924570.db2.gz IQYOKGHRZSNRAH-YFKPBYRVSA-N 0 2 384.304 0.591 20 10 GCCDLN Cn1cc(-c2csc(NS(=O)(=O)c3cccc(S(N)(=O)=O)c3)n2)cn1 ZINC000743046860 640252171 /nfs/dbraw/zinc/25/21/71/640252171.db2.gz NVVDMBDUECUQIE-UHFFFAOYSA-N 0 2 399.479 0.992 20 10 GCCDLN O=C(Cn1[nH]cc2c(=O)ncnc1-2)NCc1cccc(Br)c1O ZINC000765751127 640679903 /nfs/dbraw/zinc/67/99/03/640679903.db2.gz PBASMUYTRWOPHJ-UHFFFAOYSA-N 0 2 378.186 0.856 20 10 GCCDLN CCOc1ccc(S(=O)(=O)Nc2ccc(O)c(S(=O)(=O)NC)c2)cn1 ZINC000790406888 641413387 /nfs/dbraw/zinc/41/33/87/641413387.db2.gz JFNXEOSPZCBLCO-UHFFFAOYSA-N 0 2 387.439 0.895 20 10 GCCDLN O=C(c1cc(O)[nH]c(=O)c1)N1CC[C@]2(C1)CN(CC(F)(F)F)C(=O)CO2 ZINC001270743454 1195515061 /nfs/dbraw/zinc/51/50/61/1195515061.db2.gz ZZVXQWWLHMIYKK-AWEZNQCLSA-N 0 2 375.303 0.499 20 10 GCCDLN O=C(NCC1COC1)[C@@H]1CCSC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2 ZINC001272160980 1197545247 /nfs/dbraw/zinc/54/52/47/1197545247.db2.gz RKVLIMPHVWASSB-LBPRGKRZSA-N 0 2 379.438 0.203 20 10 GCCDLN C[C@H]1CC[C@@H](CO)N1C(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185549270 1205923432 /nfs/dbraw/zinc/92/34/32/1205923432.db2.gz UOLWJRUXRXGTCF-CIUDSAMLSA-N 0 2 389.360 0.952 20 10 GCCDLN O=C(NCc1ccncn1)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185552843 1205923506 /nfs/dbraw/zinc/92/35/06/1205923506.db2.gz LIZMQHFXPWBREN-QMMMGPOBSA-N 0 2 383.316 0.686 20 10 GCCDLN CC(C)(CNC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)C(N)=O ZINC001185553074 1205923578 /nfs/dbraw/zinc/92/35/78/1205923578.db2.gz MPFSSJNPVCNXBN-ZCFIWIBFSA-N 0 2 390.348 0.208 20 10 GCCDLN Cn1cc(CCNC(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)cn1 ZINC001185553737 1205923987 /nfs/dbraw/zinc/92/39/87/1205923987.db2.gz SIKQJBMLIFRZGA-SECBINFHSA-N 0 2 399.359 0.672 20 10 GCCDLN Cc1ccnc(CNC(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)n1 ZINC001185540949 1205924504 /nfs/dbraw/zinc/92/45/04/1205924504.db2.gz DYIBWWAITRVTFN-MRVPVSSYSA-N 0 2 397.343 0.995 20 10 GCCDLN 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ZINC001271801929 1196569761 /nfs/dbraw/zinc/56/97/61/1196569761.db2.gz OLZSBDKUDCRRIF-CVEARBPZSA-N 0 2 384.458 0.464 20 10 GCCDLN CC(=O)N[C@H](C(=O)Nc1cc2c(cc1O)C(=O)c1ccccc1C2=O)[C@@H](C)O ZINC001183699979 1205899992 /nfs/dbraw/zinc/89/99/92/1205899992.db2.gz GUEOXPBMLHDLNS-XLFHBGCDSA-N 0 2 382.372 0.992 20 10 GCCDLN O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1C[C@@H]2C[C@H]1C(=O)O2 ZINC001185549951 1205923497 /nfs/dbraw/zinc/92/34/97/1205923497.db2.gz SYVZPWRDSFACNO-HAFWLYHUSA-N 0 2 387.300 0.106 20 10 GCCDLN CCN(CCC(N)=O)C(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185548931 1205923516 /nfs/dbraw/zinc/92/35/16/1205923516.db2.gz RXEDAGCXOQKBPM-ZETCQYMHSA-N 0 2 390.348 0.304 20 10 GCCDLN O=C(NCc1cncnc1)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185552816 1205923546 /nfs/dbraw/zinc/92/35/46/1205923546.db2.gz KTIRCXGAORVZPC-MRVPVSSYSA-N 0 2 383.316 0.686 20 10 GCCDLN CC(C)(O)[C@H](F)CNC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185559629 1205923890 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/nfs/dbraw/zinc/25/20/51/640252051.db2.gz GOXCMSRYMAJLNY-UHFFFAOYSA-N 0 2 399.479 0.992 20 10 GCCDLN O=C(Nc1nnco1)[C@H]1CCSC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2 ZINC001272155789 1197544825 /nfs/dbraw/zinc/54/48/25/1197544825.db2.gz PHAPNVNCBOLPQW-SECBINFHSA-N 0 2 377.382 0.462 20 10 GCCDLN N=C1NC(=O)[C@@H](CC(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)S1 ZINC000742560775 1201801091 /nfs/dbraw/zinc/80/10/91/1201801091.db2.gz LKTAWXKDVFCAPC-CYBMUJFWSA-N 0 2 396.494 0.094 20 10 GCCDLN O=C(NC[C@H]1C[C@@H](O)C1)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185553090 1205923574 /nfs/dbraw/zinc/92/35/74/1205923574.db2.gz MRZJXNGZPLZAJH-GJMOJQLCSA-N 0 2 375.333 0.467 20 10 GCCDLN O=C(NCc1ncccc1O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185553901 1205923838 /nfs/dbraw/zinc/92/38/38/1205923838.db2.gz UCMXMRUJLRRDDU-SSDOTTSWSA-N 0 2 398.327 0.997 20 10 GCCDLN O=C(NCC1(O)CCC1)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185554045 1205924038 /nfs/dbraw/zinc/92/40/38/1205924038.db2.gz VOQKPQUDFDEVAJ-ZETCQYMHSA-N 0 2 375.333 0.611 20 10 GCCDLN