smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)C1 ZINC000000717465 132229803 /nfs/dbraw/zinc/22/98/03/132229803.db2.gz IPXUFTHQKWLJBX-DLBZAZTESA-N 0 0 439.520 0.330 40 0 ICABRN COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)c1 ZINC000000814586 556698790 /nfs/dbraw/zinc/69/87/90/556698790.db2.gz KMOKKQLLCZTVDG-UHFFFAOYSA-N 0 0 439.534 0.828 40 0 ICABRN CN(C)C(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 ZINC000000821480 555564235 /nfs/dbraw/zinc/56/42/35/555564235.db2.gz FESOMSVDOVNGJH-GOSISDBHSA-N 0 0 437.543 0.839 40 0 ICABRN O=C1CCC(=O)N1C[C@@H](O)CCOc1ccc(OCC[C@H](O)CN2C(=O)CCC2=O)cc1 ZINC000000843676 556721122 /nfs/dbraw/zinc/72/11/22/556721122.db2.gz GZKCRMBABXXVBX-HOTGVXAUSA-N 0 0 448.472 0.244 40 0 ICABRN O=C1CCC(=O)N1C[C@H](O)CCOc1ccc(OCC[C@@H](O)CN2C(=O)CCC2=O)cc1 ZINC000000843679 556721101 /nfs/dbraw/zinc/72/11/01/556721101.db2.gz GZKCRMBABXXVBX-HZPDHXFCSA-N 0 0 448.472 0.244 40 0 ICABRN Cc1cc(C)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccccc2C)n1 ZINC000000915360 556746284 /nfs/dbraw/zinc/74/62/84/556746284.db2.gz FGHHFUTXBBAXRZ-MRXNPFEDSA-N 0 0 438.488 0.985 40 0 ICABRN Cc1cc(C)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccccc2C)n1 ZINC000000915363 556746338 /nfs/dbraw/zinc/74/63/38/556746338.db2.gz FGHHFUTXBBAXRZ-INIZCTEOSA-N 0 0 438.488 0.985 40 0 ICABRN CCOC(=O)C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000000922619 556751017 /nfs/dbraw/zinc/75/10/17/556751017.db2.gz CKMSJLFCWKPSOR-UHFFFAOYSA-N 0 0 446.547 0.671 40 0 ICABRN CCOC(=O)c1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 ZINC000000928642 556754684 /nfs/dbraw/zinc/75/46/84/556754684.db2.gz SMARICQKTJDOTE-UHFFFAOYSA-N 0 0 431.474 0.878 40 0 ICABRN CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 ZINC000000928643 556754779 /nfs/dbraw/zinc/75/47/79/556754779.db2.gz JHESNXYPNUJMRZ-UHFFFAOYSA-N 0 0 431.474 0.878 40 0 ICABRN CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000000928649 556754708 /nfs/dbraw/zinc/75/47/08/556754708.db2.gz XZTSWNYVPUVQJX-UHFFFAOYSA-N 0 0 431.474 0.878 40 0 ICABRN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@]3(C(OC(C)=O)OC(C)=O)O2)cc1 ZINC000001085967 556750204 /nfs/dbraw/zinc/75/02/04/556750204.db2.gz QNSWCCCHTNXZTQ-VWXURSGXSA-N 0 0 429.381 0.877 40 0 ICABRN CC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@]3(C(OC(C)=O)OC(C)=O)O2)c1 ZINC000001145705 556750371 /nfs/dbraw/zinc/75/03/71/556750371.db2.gz SJJNMJCLZYZKRT-VWXURSGXSA-N 0 0 429.381 0.877 40 0 ICABRN CC(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)CC1 ZINC000001330342 556774448 /nfs/dbraw/zinc/77/44/48/556774448.db2.gz SUMVJJPLJDWVAX-HNNXBMFYSA-N 0 0 429.564 0.960 40 0 ICABRN CC(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)CC1 ZINC000001330343 556774349 /nfs/dbraw/zinc/77/43/49/556774349.db2.gz SUMVJJPLJDWVAX-OAHLLOKOSA-N 0 0 429.564 0.960 40 0 ICABRN O=S(=O)(c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1)N1CCOCC1 ZINC000001330369 556774305 /nfs/dbraw/zinc/77/43/05/556774305.db2.gz KPPSHPTWCSBTQL-UHFFFAOYSA-N 0 0 432.520 0.235 40 0 ICABRN COc1ccccc1N1CCN(C(=O)Cn2nc3n(C)c4ccccc4n3c(=O)c2=O)CC1 ZINC000001332644 556774998 /nfs/dbraw/zinc/77/49/98/556774998.db2.gz QZBKCVYHHFEJGC-UHFFFAOYSA-N 0 0 448.483 0.705 40 0 ICABRN COc1ccc(NC(=S)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3C)CC2)cc1 ZINC000001340414 556777996 /nfs/dbraw/zinc/77/79/96/556777996.db2.gz FKXPILZQUQAIGI-UHFFFAOYSA-N 0 0 443.533 0.498 40 0 ICABRN CCn1nc(CC(=O)Nc2nnc(CC(=O)N3CCOCC3)s2)c2ccccc2c1=O ZINC000001351540 556780620 /nfs/dbraw/zinc/78/06/20/556780620.db2.gz GMTYRMIJZUCIJQ-UHFFFAOYSA-N 0 0 442.501 0.850 40 0 ICABRN O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000001362943 556788839 /nfs/dbraw/zinc/78/88/39/556788839.db2.gz GDDJFEKIZPYLCR-UHFFFAOYSA-N 0 0 440.499 0.915 40 0 ICABRN NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1 ZINC000001367843 556792091 /nfs/dbraw/zinc/79/20/91/556792091.db2.gz QETBRXUCNRMFPB-UHFFFAOYSA-N 0 0 427.479 0.620 40 0 ICABRN O=c1[nH]c2cc3c(cc2cc1CN(CCO)Cc1nnnn1C[C@@H]1CCCO1)OCCO3 ZINC000001373912 556792920 /nfs/dbraw/zinc/79/29/20/556792920.db2.gz BXCUKRQPTYGESS-INIZCTEOSA-N 0 0 442.476 0.459 40 0 ICABRN COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(=O)c-3c2O)cc1 ZINC000001530144 291314144 /nfs/dbraw/zinc/31/41/44/291314144.db2.gz LFEUICHQZGNOHD-SSCXBUAASA-N 0 0 446.408 0.353 40 0 endogenous,in-man ICABRN COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc(=O)c-3c2O)cc1 ZINC000001565353 562923008 /nfs/dbraw/zinc/92/30/08/562923008.db2.gz LFEUICHQZGNOHD-CNPJFBIHSA-N 0 0 446.408 0.353 40 0 endogenous,in-man ICABRN O=c1c2ccccc2nc(-c2ccccc2Cl)n1NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000001619969 555706375 /nfs/dbraw/zinc/70/63/75/555706375.db2.gz RMIMRCQCZZIEDQ-WWNBULGVSA-N 0 0 433.848 0.062 40 0 ICABRN CCOC(=O)[C@@H](Cc1ccc(O)c(N(CCO)CCO)c1)N1C(=O)c2ccccc2C1=O ZINC000001701263 555710033 /nfs/dbraw/zinc/71/00/33/555710033.db2.gz WXAYXLHKGTZWPF-LJQANCHMSA-N 0 0 442.468 0.954 40 0 ICABRN CCS(=O)(=O)C(CCC(S(=O)(=O)CC)S(=O)(=O)CC)S(=O)(=O)CC ZINC000001703000 555710316 /nfs/dbraw/zinc/71/03/16/555710316.db2.gz COBMOMLPDYEZOF-UHFFFAOYSA-N 0 0 426.600 0.158 40 0 ICABRN CC(=O)Nc1ccc(S(=O)(=O)NC2(c3ccccc3)C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000001705184 555710223 /nfs/dbraw/zinc/71/02/23/555710223.db2.gz REIXBDZJAGHHAL-UHFFFAOYSA-N 0 0 444.469 0.869 40 0 ICABRN CC(C)(C)OC(=O)[C@@H]([C@@H]1N[C@@H]2C(=O)OC[C@]2(CO)S1)N1C(=O)c2ccccc2C1=O ZINC000001762040 555712792 /nfs/dbraw/zinc/71/27/92/555712792.db2.gz XDCXPDSNWHWDTG-AVUKIGBWSA-N 0 0 434.470 0.312 40 0 ICABRN C[N@@H+]1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O[C@@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)cc13 ZINC000002509757 1072629803 /nfs/dbraw/zinc/62/98/03/1072629803.db2.gz YQAUTKINOXBFCA-NMMWRFRPSA-N 0 0 433.501 0.646 40 0 ICABRN COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(=O)c-3c2O)cc1 ZINC000002554914 557148525 /nfs/dbraw/zinc/14/85/25/557148525.db2.gz LFEUICHQZGNOHD-GSNCRSPSSA-N 0 0 446.408 0.353 40 0 endogenous,in-man ICABRN COc1cc2c(cc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)occ(-c1ccc(O)cc1)c2=O ZINC000002570156 574411918 /nfs/dbraw/zinc/41/19/18/574411918.db2.gz OZBAVEKZGSOMOJ-OCVXTVMPSA-N 0 0 446.408 0.353 40 0 endogenous,in-vitro ICABRN Cn1cc(S(=O)(=O)N2CCN(C(=O)CCS(=O)(=O)c3ccccc3)CC2)cn1 ZINC000002730734 568788947 /nfs/dbraw/zinc/78/89/47/568788947.db2.gz LUKISHGICPJEIT-UHFFFAOYSA-N 0 0 426.520 0.117 40 0 ICABRN CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)CC1 ZINC000002732223 568788944 /nfs/dbraw/zinc/78/89/44/568788944.db2.gz AYJQXCALMKXMTA-HNNXBMFYSA-N 0 0 427.527 0.430 40 0 ICABRN CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)CC1 ZINC000002732224 568788827 /nfs/dbraw/zinc/78/88/27/568788827.db2.gz AYJQXCALMKXMTA-OAHLLOKOSA-N 0 0 427.527 0.430 40 0 ICABRN O=C(NN1C(=O)c2cccc3c(NC(CO)(CO)CO)ccc(c32)C1=O)c1ccccc1 ZINC000003045201 569438627 /nfs/dbraw/zinc/43/86/27/569438627.db2.gz KKFHXUKWVWQETQ-UHFFFAOYSA-N 0 0 435.436 0.908 40 0 ICABRN Cc1[nH]c(=O)[nH]c1C(=O)CCCCC(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000003117211 557523005 /nfs/dbraw/zinc/52/30/05/557523005.db2.gz FIUKLGOGMBEABS-UHFFFAOYSA-N 0 0 438.462 0.584 40 0 ICABRN COc1ccc(Oc2coc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 ZINC000003206988 556804306 /nfs/dbraw/zinc/80/43/06/556804306.db2.gz AEQYPMPSPOCXMS-XCTOGPPJSA-N 0 0 446.408 0.773 40 0 ICABRN CCOC(=O)/C=c1\s/c(=C\c2ccc(C)cc2)c(=O)n1CC(=O)NC[C@H]1CCCO1 ZINC000003337917 555923590 /nfs/dbraw/zinc/92/35/90/555923590.db2.gz IBXCYEUPSNCAIN-OTTFZMFGSA-N 0 0 430.526 0.686 40 0 ICABRN CCOC(=O)/C=c1\s/c(=C/c2ccc(CC)cc2)c(=O)n1CC(=O)N1CCOCC1 ZINC000003363539 557526343 /nfs/dbraw/zinc/52/63/43/557526343.db2.gz SPTQTTVOBHLDMR-DKPWPWCWSA-N 0 0 430.526 0.503 40 0 ICABRN CCCn1c2nnc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n2c2ccccc2c1=O ZINC000003449811 555934720 /nfs/dbraw/zinc/93/47/20/555934720.db2.gz WRHFBSNBNRGGLR-GFCCVEGCSA-N 0 0 435.531 0.850 40 0 ICABRN CC/C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@H]2O ZINC000003618497 1072630942 /nfs/dbraw/zinc/63/09/42/1072630942.db2.gz SLYDIPAXCVVRNY-AMTPALHNSA-N 0 0 431.441 0.003 40 0 ICABRN COC(=O)[C@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(C)cc2)C1)C(C)C ZINC000003838465 291312370 /nfs/dbraw/zinc/31/23/70/291312370.db2.gz QSWSSISUDNIKNZ-BVKCEDBHSA-N 0 0 437.493 0.046 40 0 biogenic,in-vitro ICABRN COC(=O)[C@H](NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(C(C)=O)cc2)[C@@H](O)[C@H](O)C1)C(C)C ZINC000003838487 291312366 /nfs/dbraw/zinc/31/23/66/291312366.db2.gz RPSHECNCCWBSDG-NCXUSEDFSA-N 0 0 447.488 0.745 40 0 biogenic,in-vitro ICABRN CC(=O)c1ccc(NC(=O)N[C@@H]2C=C(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@@H]2O)cc1 ZINC000003838488 291310857 /nfs/dbraw/zinc/31/08/57/291310857.db2.gz 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ZINC000003839099 291314847 /nfs/dbraw/zinc/31/48/47/291314847.db2.gz ORKICUQPAAHCKR-UXLLHSPISA-N 0 0 439.582 0.427 40 0 biogenic,in-vitro ICABRN CSCC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N(C)CC(N)=O ZINC000003839113 291314842 /nfs/dbraw/zinc/31/48/42/291314842.db2.gz RBDHGBTWZACALR-BBRMVZONSA-N 0 0 443.476 0.363 40 0 biogenic,in-vitro ICABRN CSCC(=O)N1CC[C@H](NC(=O)NC(C)C)[C@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000003839147 291314862 /nfs/dbraw/zinc/31/48/62/291314862.db2.gz JEKGMYZXYVCMPT-JZXOWHBKSA-N 0 0 449.577 0.239 40 0 biogenic,in-vitro ICABRN CC(C)(C)CC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)Cc4cccs4)[C@@H]3C(=O)N2C1 ZINC000003839290 291310862 /nfs/dbraw/zinc/31/08/62/291310862.db2.gz GPZIWKAXQDHNJN-AMVTXUCVSA-N 0 0 446.573 0.912 40 0 biogenic,in-vitro ICABRN O=C(N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CCCC4)[C@@H]3C(=O)N2C1)c1cccs1 ZINC000003839340 291316683 /nfs/dbraw/zinc/31/66/83/291316683.db2.gz GDPKJBJIWIVWDU-MPTYRVRUSA-N 0 0 430.530 0.737 40 0 biogenic,in-vitro ICABRN 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Cc1nnnn1-c1ccc(CC(=O)N2CCC(n3nnc4c3nc(C)[nH]c4=O)CC2)cc1 ZINC000012133629 526431660 /nfs/dbraw/zinc/43/16/60/526431660.db2.gz LQMRTGNJKKDFMH-UHFFFAOYSA-N 0 0 434.464 0.926 40 0 ICABRN CN(CC(=O)N1[C@@H]2CC[C@H]1Cc1nc(N3CCOCC3)ncc12)[C@@H]1CCS(=O)(=O)C1 ZINC000012142584 522454276 /nfs/dbraw/zinc/45/42/76/522454276.db2.gz FDGNEEOHZCRKOL-HDMKZQKVSA-N 0 0 435.550 0.020 40 0 ICABRN COc1ccc(CCNC(=O)C2=CC(c3cnn(C)c3C)=NS(=O)(=O)N2C)cc1OC ZINC000012155140 523954638 /nfs/dbraw/zinc/95/46/38/523954638.db2.gz VKMLRMQIHPJSMW-UHFFFAOYSA-N 0 0 447.517 0.968 40 0 ICABRN CCOC(=O)N1CCN(C(=O)C2=CC(c3cn(CC)nc3C)=NS(=O)(=O)N2C)CC1 ZINC000012156056 520944233 /nfs/dbraw/zinc/94/42/33/520944233.db2.gz OGYFDKAWJCCGGM-UHFFFAOYSA-N 0 0 438.510 0.375 40 0 ICABRN Cn1ccc(C(=O)N2CCC(c3nc(N4CCOCC4)ncc3S(C)(=O)=O)CC2)n1 ZINC000012156444 527337950 /nfs/dbraw/zinc/33/79/50/527337950.db2.gz BEZJYGMWEFGFDL-UHFFFAOYSA-N 0 0 434.522 0.470 40 0 ICABRN CN(C(=O)c1ccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1)[C@@H]1CCS(=O)(=O)C1 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