smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1cccc([N-]S(=O)(=O)c2ccc3nnn([O-])c3c2)c1 ZINC000514295779 1059201443 /nfs/dbraw/zinc/20/14/43/1059201443.db2.gz FJBZVDCYCZLWRT-UHFFFAOYSA-N -1 1 512.636 3.388 20 0 KGADMM COc1ccc(NC(=O)C[N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1S(=O)(=O)N1CCCCC1 ZINC000514296756 1059211938 /nfs/dbraw/zinc/21/19/38/1059211938.db2.gz NVJZYLLNXNPZBT-UHFFFAOYSA-N -1 1 536.459 3.094 20 0 KGADMM CSC[C@@H](C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000514297408 1059226331 /nfs/dbraw/zinc/22/63/31/1059226331.db2.gz UCGRGFXMCOUVFA-BDTNDASRSA-N -1 1 573.693 3.494 20 0 KGADMM CSC[C@H](C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000514297411 1059226393 /nfs/dbraw/zinc/22/63/93/1059226393.db2.gz UCGRGFXMCOUVFA-BHIFYINESA-N -1 1 573.693 3.494 20 0 KGADMM CSC[C@H](C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000514297412 1059226230 /nfs/dbraw/zinc/22/62/30/1059226230.db2.gz UCGRGFXMCOUVFA-FDFHNCONSA-N -1 1 573.693 3.494 20 0 KGADMM CSC[C@H](C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000514297413 1059226270 /nfs/dbraw/zinc/22/62/70/1059226270.db2.gz UCGRGFXMCOUVFA-YPAWHYETSA-N -1 1 573.693 3.494 20 0 KGADMM CCOc1ccc(NC(=O)C[N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1S(=O)(=O)N1CCCC1 ZINC000514297886 1059223108 /nfs/dbraw/zinc/22/31/08/1059223108.db2.gz WIJAIJNIHZZTHO-UHFFFAOYSA-N -1 1 536.459 3.094 20 0 KGADMM CCOc1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000514299281 1059228845 /nfs/dbraw/zinc/22/88/45/1059228845.db2.gz JRDUAKGOKMNNCS-UHFFFAOYSA-N -1 1 559.732 3.091 20 0 KGADMM CCCn1c(SCc2nc(=O)c3c(CC(=O)OC)c(C(=O)OC)sc3[n-]2)nc2sc3c(c2c1=O)CCC3 ZINC000514299569 1059241615 /nfs/dbraw/zinc/24/16/15/1059241615.db2.gz FPWSKRXHATUUAV-UHFFFAOYSA-N -1 1 560.679 3.449 20 0 KGADMM CCOc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)c2)cc1Br ZINC000514299770 1059239915 /nfs/dbraw/zinc/23/99/15/1059239915.db2.gz HXTQOQWNSYMJCK-UHFFFAOYSA-N -1 1 579.517 3.029 20 0 KGADMM CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-] ZINC000514301682 1059282762 /nfs/dbraw/zinc/28/27/62/1059282762.db2.gz BYXZLOQJBPRQTM-GOSISDBHSA-N -1 1 512.053 3.320 20 0 KGADMM CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-] ZINC000514301683 1059282953 /nfs/dbraw/zinc/28/29/53/1059282953.db2.gz BYXZLOQJBPRQTM-SFHVURJKSA-N -1 1 512.053 3.320 20 0 KGADMM CCCc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@@H]2CCCO2)cc1 ZINC000514380095 1059336639 /nfs/dbraw/zinc/33/66/39/1059336639.db2.gz FFGLEZKQBWGTLE-FQEVSTJZSA-N -1 1 523.677 3.052 20 0 KGADMM CCCc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@H]2CCCO2)cc1 ZINC000514380096 1059336716 /nfs/dbraw/zinc/33/67/16/1059336716.db2.gz FFGLEZKQBWGTLE-HXUWFJFHSA-N -1 1 523.677 3.052 20 0 KGADMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N3CCC(C(=O)N(C)C)CC3)c2)cc1Br ZINC000514380342 1059334275 /nfs/dbraw/zinc/33/42/75/1059334275.db2.gz IBODVHPHUZXLJT-UHFFFAOYSA-N -1 1 524.437 3.199 20 0 KGADMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1Br ZINC000514380352 1059334402 /nfs/dbraw/zinc/33/44/02/1059334402.db2.gz IESAFVIWZCNGED-KBPBESRZSA-N -1 1 519.439 3.056 20 0 KGADMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)cc1Br ZINC000514380353 1059334321 /nfs/dbraw/zinc/33/43/21/1059334321.db2.gz IESAFVIWZCNGED-OKILXGFUSA-N -1 1 519.439 3.056 20 0 KGADMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1Br ZINC000514380354 1059334931 /nfs/dbraw/zinc/33/49/31/1059334931.db2.gz IESAFVIWZCNGED-ZIAGYGMSSA-N -1 1 519.439 3.056 20 0 KGADMM C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc1)C2=O ZINC000514380780 1059288513 /nfs/dbraw/zinc/28/85/13/1059288513.db2.gz QHLZSVVXTHQKSW-MRDQGFSESA-N -1 1 542.614 3.088 20 0 KGADMM C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc1)C2=O ZINC000514380781 1059288246 /nfs/dbraw/zinc/28/82/46/1059288246.db2.gz QHLZSVVXTHQKSW-QLXKLKPCSA-N -1 1 542.614 3.088 20 0 KGADMM C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc1)C2=O ZINC000514380782 1059288393 /nfs/dbraw/zinc/28/83/93/1059288393.db2.gz QHLZSVVXTHQKSW-QUGAMOGWSA-N -1 1 542.614 3.088 20 0 KGADMM C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc1)C2=O ZINC000514380783 1059288473 /nfs/dbraw/zinc/28/84/73/1059288473.db2.gz QHLZSVVXTHQKSW-WGDIFIGCSA-N -1 1 542.614 3.088 20 0 KGADMM COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1Br ZINC000514380919 1059287285 /nfs/dbraw/zinc/28/72/85/1059287285.db2.gz REJNSFGUHGTHDP-UHFFFAOYSA-N -1 1 519.439 3.442 20 0 KGADMM CSC[C@@H](C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000514381056 1059284611 /nfs/dbraw/zinc/28/46/11/1059284611.db2.gz VQSBWFWKXVSNJM-HBMCJLEFSA-N -1 1 559.666 3.104 20 0 KGADMM CSC[C@H](C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000514381057 1059284557 /nfs/dbraw/zinc/28/45/57/1059284557.db2.gz VQSBWFWKXVSNJM-NJDAHSKKSA-N -1 1 559.666 3.104 20 0 KGADMM CSC[C@H](C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000514381058 1059284649 /nfs/dbraw/zinc/28/46/49/1059284649.db2.gz VQSBWFWKXVSNJM-PCCBWWKXSA-N -1 1 559.666 3.104 20 0 KGADMM CSC[C@H](C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000514381059 1059285365 /nfs/dbraw/zinc/28/53/65/1059285365.db2.gz VQSBWFWKXVSNJM-QHAWAJNXSA-N -1 1 559.666 3.104 20 0 KGADMM O=S(=O)(c1ccc2c(c1)nc(-c1ccc([O-])c(Br)c1)n2C[C@@H]1CCCO1)N1CCOCC1 ZINC000514381460 1059342156 /nfs/dbraw/zinc/34/21/56/1059342156.db2.gz GBOWWEXPRGMVHJ-INIZCTEOSA-N -1 1 522.421 3.371 20 0 KGADMM O=S(=O)(c1ccc2c(c1)nc(-c1ccc([O-])c(Br)c1)n2C[C@H]1CCCO1)N1CCOCC1 ZINC000514381461 1059342233 /nfs/dbraw/zinc/34/22/33/1059342233.db2.gz GBOWWEXPRGMVHJ-MRXNPFEDSA-N -1 1 522.421 3.371 20 0 KGADMM COc1cc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)NC3CCCCCC3)cc2)ccc1NC(C)=O ZINC000514381520 1059341818 /nfs/dbraw/zinc/34/18/18/1059341818.db2.gz HZGJKHBBANGQNV-UHFFFAOYSA-N -1 1 516.620 3.023 20 0 KGADMM CCCOc1c(Br)cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])cc1OC ZINC000514384749 1059358743 /nfs/dbraw/zinc/35/87/43/1059358743.db2.gz UURDEQVDCJGGEM-UHFFFAOYSA-N -1 1 529.409 3.225 20 0 KGADMM CCn1c(SCc2nc(=O)c3c(CC(=O)OC)c(C(=O)OC)sc3[n-]2)nc2sc3c(c2c1=O)CCCC3 ZINC000514384782 1059357450 /nfs/dbraw/zinc/35/74/50/1059357450.db2.gz WXRCVGDMLJTYPC-UHFFFAOYSA-N -1 1 560.679 3.449 20 0 KGADMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)nc(=O)c12 ZINC000514384822 1059357801 /nfs/dbraw/zinc/35/78/01/1059357801.db2.gz YQHSOKPUGXBBNM-GFCCVEGCSA-N -1 1 561.667 3.278 20 0 KGADMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)nc(=O)c12 ZINC000514384823 1059357873 /nfs/dbraw/zinc/35/78/73/1059357873.db2.gz YQHSOKPUGXBBNM-LBPRGKRZSA-N -1 1 561.667 3.278 20 0 KGADMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CSc3nnc(N4CCCCC4)n3-c3ccccc3OC)nc(=O)c12 ZINC000514384833 1059358009 /nfs/dbraw/zinc/35/80/09/1059358009.db2.gz ZFJOJAUFRXTNFY-UHFFFAOYSA-N -1 1 584.680 3.359 20 0 KGADMM CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000514384900 1059356935 /nfs/dbraw/zinc/35/69/35/1059356935.db2.gz WADXRKJYXCAFNE-UHFFFAOYSA-N -1 1 516.041 3.146 20 0 KGADMM CCOc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N(CC)[C@H]3CCS(=O)(=O)C3)c2)cc1Br ZINC000514385460 1059366793 /nfs/dbraw/zinc/36/67/93/1059366793.db2.gz IGOZIVUBWXFVHC-KRWDZBQOSA-N -1 1 545.477 3.298 20 0 KGADMM CCOc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)c2)cc1Br ZINC000514385463 1059366720 /nfs/dbraw/zinc/36/67/20/1059366720.db2.gz IGOZIVUBWXFVHC-QGZVFWFLSA-N -1 1 545.477 3.298 20 0 KGADMM CCOc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC3CCN(C(C)=O)CC3)c2)cc1Br ZINC000514387820 1059378784 /nfs/dbraw/zinc/37/87/84/1059378784.db2.gz RPVCMCUCMJTDLU-UHFFFAOYSA-N -1 1 524.437 3.389 20 0 KGADMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CSc3nnc(CN4CCCCC4)n3-c3ccccc3)nc(=O)c12 ZINC000514388184 1059376361 /nfs/dbraw/zinc/37/63/61/1059376361.db2.gz WDNVLIPQTKSCCB-UHFFFAOYSA-N -1 1 568.681 3.346 20 0 KGADMM COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(NC(=O)C(C)(C)C)cc3)cc2)C1 ZINC000514389042 1059383364 /nfs/dbraw/zinc/38/33/64/1059383364.db2.gz XSRBLSUZCYWEKX-KRWDZBQOSA-N -1 1 537.660 3.046 20 0 KGADMM COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(NC(=O)C(C)(C)C)cc3)cc2)C1 ZINC000514389043 1059383636 /nfs/dbraw/zinc/38/36/36/1059383636.db2.gz XSRBLSUZCYWEKX-QGZVFWFLSA-N -1 1 537.660 3.046 20 0 KGADMM O=C(CN1CCN(C(=O)c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)CC1)N1CCCCC1 ZINC000514389859 1059393090 /nfs/dbraw/zinc/39/30/90/1059393090.db2.gz PKNCVBQAXVVCFA-UHFFFAOYSA-N -1 1 538.592 3.277 20 0 KGADMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)c2)cc1F ZINC000514389864 1059392949 /nfs/dbraw/zinc/39/29/49/1059392949.db2.gz PSEIOKTVSPQYBG-UHFFFAOYSA-N -1 1 516.639 3.095 20 0 KGADMM Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)CC1 ZINC000514390621 1059397895 /nfs/dbraw/zinc/39/78/95/1059397895.db2.gz QUEGQWYFRINMOV-UHFFFAOYSA-N -1 1 546.671 3.246 20 0 KGADMM Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3[O-])CC2)c(C)c1 ZINC000514390959 1059396356 /nfs/dbraw/zinc/39/63/56/1059396356.db2.gz WZDZDVCXGOXYIA-UHFFFAOYSA-N -1 1 535.688 3.141 20 0 KGADMM O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-])C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000514390965 1059396258 /nfs/dbraw/zinc/39/62/58/1059396258.db2.gz XCSNEFAVZOSIIM-UHFFFAOYSA-N -1 1 561.604 3.235 20 0 KGADMM Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(S(=O)(=O)[N-]c3cccc(C)c3C)cc2)CC1 ZINC000514391099 1059394904 /nfs/dbraw/zinc/39/49/04/1059394904.db2.gz ZWSKFAFAVFYOTO-UHFFFAOYSA-N -1 1 546.671 3.246 20 0 KGADMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000514391417 1059405996 /nfs/dbraw/zinc/40/59/96/1059405996.db2.gz ISNANSKXDVCPCP-UHFFFAOYSA-N -1 1 563.620 3.481 20 0 KGADMM CCCCn1c2nc(CCC(=O)Nc3cc(S(=O)(=O)N(CC)CC)ccc3[O-])n(CC(C)C)c2c(=O)[nH]c1=O ZINC000514391476 1059407822 /nfs/dbraw/zinc/40/78/22/1059407822.db2.gz KXIDKGZUTPGUIQ-UHFFFAOYSA-N -1 1 562.693 3.062 20 0 KGADMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)c1 ZINC000514391493 1059405271 /nfs/dbraw/zinc/40/52/71/1059405271.db2.gz LPBVWEVWMYJSEZ-UHFFFAOYSA-N -1 1 577.729 3.055 20 0 KGADMM CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)cc1S(=O)(=O)N(CC)CC ZINC000514391703 1059477866 /nfs/dbraw/zinc/47/78/66/1059477866.db2.gz NCROAMRDIQLZNN-INIZCTEOSA-N -1 1 509.650 3.214 20 0 KGADMM CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)cc1S(=O)(=O)N(CC)CC ZINC000514391706 1059477922 /nfs/dbraw/zinc/47/79/22/1059477922.db2.gz NCROAMRDIQLZNN-MRXNPFEDSA-N -1 1 509.650 3.214 20 0 KGADMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c1 ZINC000514391867 1059412069 /nfs/dbraw/zinc/41/20/69/1059412069.db2.gz RTWAXPFXGVGYHT-UHFFFAOYSA-N -1 1 522.674 3.494 20 0 KGADMM CC(=O)NCCCc1ccc(-c2csc(NC(=O)CCc3c(C)nc(N4CCOCC4)[n-]c3=O)n2)cc1 ZINC000514393214 1059483643 /nfs/dbraw/zinc/48/36/43/1059483643.db2.gz RRTNMQIPUSGKKY-UHFFFAOYSA-N -1 1 524.647 3.091 20 0 KGADMM CSc1nc(C)c(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)c(=O)[n-]1 ZINC000514393854 1059502257 /nfs/dbraw/zinc/50/22/57/1059502257.db2.gz NGRLSXNIBNPAFO-UHFFFAOYSA-N -1 1 549.900 3.094 20 0 KGADMM Cc1ccc([C@@H](CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)N2CCOCC2)o1 ZINC000514393998 1059500001 /nfs/dbraw/zinc/50/00/01/1059500001.db2.gz FBFDEJWARVEHAZ-HSZRJFAPSA-N -1 1 541.626 3.353 20 0 KGADMM Cc1ccc([C@H](CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)N2CCOCC2)o1 ZINC000514393999 1059499894 /nfs/dbraw/zinc/49/98/94/1059499894.db2.gz FBFDEJWARVEHAZ-QHCPKHFHSA-N -1 1 541.626 3.353 20 0 KGADMM CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(C)c(S(=O)(=O)[N-]c3ccc(I)cc3)c2)CC1 ZINC000514400937 1059434439 /nfs/dbraw/zinc/43/44/39/1059434439.db2.gz FSXQZFQBZPVGJH-UHFFFAOYSA-N -1 1 591.493 3.401 20 0 KGADMM CCS(=O)(=O)N1CCC(C(=O)Nc2cccc(S(=O)(=O)[N-]c3ccc(Br)cc3)c2)CC1 ZINC000514401247 1059429730 /nfs/dbraw/zinc/42/97/30/1059429730.db2.gz QMYJAMJDXHEINY-UHFFFAOYSA-N -1 1 530.466 3.250 20 0 KGADMM O=C(CSc1nnnn1C1CCCC1)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000514401800 1059443991 /nfs/dbraw/zinc/44/39/91/1059443991.db2.gz FBEZCBKUZYNSCF-UHFFFAOYSA-N -1 1 530.632 3.481 20 0 KGADMM CCCCn1c(CCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2[O-])nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514401927 1059441119 /nfs/dbraw/zinc/44/11/19/1059441119.db2.gz CAZYVUHPZVEHMD-UHFFFAOYSA-N -1 1 579.745 3.394 20 0 KGADMM O=C(c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)c1)N1CCC(C(=O)N2CCCC2)CC1 ZINC000514402044 1059440059 /nfs/dbraw/zinc/44/00/59/1059440059.db2.gz KQOATNZZIDCGKE-UHFFFAOYSA-N -1 1 513.616 3.123 20 0 KGADMM 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