smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN([C@H]2CCN(C(=O)Cc3cnn(-c4ccccc4)c3)C2)CC1 ZINC000216970633 258394989 /nfs/dbraw/zinc/39/49/89/258394989.db2.gz RFPRMMZLZXKHKU-FQEVSTJZSA-N 0 1 367.497 1.653 20 70 FDIDMN COc1ccc(CN(C)C(=O)CN(C)C[C@H]2CCC[C@@H]2O)cc1OC ZINC000159460367 524675938 /nfs/dbraw/zinc/67/59/38/524675938.db2.gz CKUXRDCAKLALBH-CVEARBPZSA-N 0 1 350.459 1.755 20 70 FDIDMN CN(CC(=O)NCc1ccccc1Cn1cccn1)C[C@H]1CCC[C@@H]1O ZINC000159706825 524724310 /nfs/dbraw/zinc/72/43/10/524724310.db2.gz ORGDACGBRCYTBR-MOPGFXCFSA-N 0 1 356.470 1.640 20 70 FDIDMN CN(CC(=O)N(C)CC(=O)Nc1ccccc1Cl)C[C@@H]1CCC[C@@H]1O ZINC000159770987 524735520 /nfs/dbraw/zinc/73/55/20/524735520.db2.gz NSRUUCZNGAMCIZ-BBRMVZONSA-N 0 1 367.877 1.830 20 70 FDIDMN CC(C)[C@H](CNC(=O)N(C)CCC(=O)OC(C)(C)C)N1CCN(C)CC1 ZINC000159904150 524764928 /nfs/dbraw/zinc/76/49/28/524764928.db2.gz BXSHHAFHLSDVHM-INIZCTEOSA-N 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362.470 1.899 20 70 FDIDMN O=C(CS(=O)(=O)CCCc1ccccc1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159728273 524729168 /nfs/dbraw/zinc/72/91/68/524729168.db2.gz WMVDEVWNBIWKAN-CALCHBBNSA-N 0 1 350.484 1.387 20 70 FDIDMN CCc1nnc(CN[C@]2(C(=O)OC)CCC[N@@H+](Cc3ccccc3)C2)[nH]1 ZINC000160206250 524832005 /nfs/dbraw/zinc/83/20/05/524832005.db2.gz YGLGMQPBZXXZMA-LJQANCHMSA-N 0 1 357.458 1.665 20 70 FDIDMN CCc1noc(C)c1NC(=O)C(=O)N1CCC(N2CCO[C@@H](C)C2)CC1 ZINC000160248981 524841885 /nfs/dbraw/zinc/84/18/85/524841885.db2.gz VLLUSKDKPPWHBJ-LBPRGKRZSA-N 0 1 364.446 1.196 20 70 FDIDMN Cc1cccc2nc(CNC(=O)[C@@H](C)N3C(=O)NC4(CCCC4)C3=O)[nH]c21 ZINC000160285223 524850114 /nfs/dbraw/zinc/85/01/14/524850114.db2.gz BZFVPXZQKGBGNN-GFCCVEGCSA-N 0 1 369.425 1.741 20 70 FDIDMN CCc1onc(C)c1NC(=O)C(=O)N1CCC[C@@H](c2n[nH]c(C3CC3)n2)C1 ZINC000160334908 524859755 /nfs/dbraw/zinc/85/97/55/524859755.db2.gz SHHSEHHKYBMYBW-GFCCVEGCSA-N 0 1 372.429 1.886 20 70 FDIDMN Cc1[nH]ncc1CCCNC(=O)N[C@@H](C)Cn1ncc2ccccc2c1=O ZINC000160578036 524921386 /nfs/dbraw/zinc/92/13/86/524921386.db2.gz KBRJZTGEQVJQIR-ZDUSSCGKSA-N 0 1 368.441 1.749 20 70 FDIDMN COc1ccc([C@H](C)NCc2ccc(C(=O)NCC(N)=O)cc2)c(F)c1 ZINC000160959475 525003610 /nfs/dbraw/zinc/00/36/10/525003610.db2.gz WPMIBDJFVHCMBK-LBPRGKRZSA-N 0 1 359.401 1.900 20 70 FDIDMN O=C(c1ccc(F)cc1)[C@H]1CCCN(C[C@H](O)CN2CCOCC2)C1 ZINC000161430337 525107388 /nfs/dbraw/zinc/10/73/88/525107388.db2.gz QVWCJRJEOACOCL-FUHWJXTLSA-N 0 1 350.434 1.414 20 70 FDIDMN C[C@@H](CN1CCN(C)CC1)NC(=O)Nc1cccc(-c2ncn(C)n2)c1 ZINC000161504332 525118783 /nfs/dbraw/zinc/11/87/83/525118783.db2.gz OKBMGQZEDWVMBX-AWEZNQCLSA-N 0 1 357.462 1.240 20 70 FDIDMN Cc1cc(C[C@@H](C)NC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)n[nH]1 ZINC000161497479 525119433 /nfs/dbraw/zinc/11/94/33/525119433.db2.gz SBHXEFVGTXBMOV-LLVKDONJSA-N 0 1 355.398 1.131 20 70 FDIDMN COc1cccc(CN2CCCC[C@H]2CCNS(C)(=O)=O)c1OC ZINC000159421948 524666909 /nfs/dbraw/zinc/66/69/09/524666909.db2.gz XVGKCQLVSUNQMD-HNNXBMFYSA-N 0 1 356.488 1.998 20 70 FDIDMN O=C(CCNS(=O)(=O)c1c(Cl)cccc1Cl)N1CCNCC1 ZINC000159427501 524667594 /nfs/dbraw/zinc/66/75/94/524667594.db2.gz DQRQIZUEYKBMOQ-UHFFFAOYSA-N 0 1 366.270 1.094 20 70 FDIDMN C[C@H](O)CN(C)[C@@H](C)C(=O)Nc1cccc(I)c1 ZINC000159428454 524667664 /nfs/dbraw/zinc/66/76/64/524667664.db2.gz XKWXGUMXMKKALB-UWVGGRQHSA-N 0 1 362.211 1.931 20 70 FDIDMN CCC[C@H]1CN(C(=O)Nc2cnn(CCOC)c2)CCN1CCOC ZINC000159492128 524682459 /nfs/dbraw/zinc/68/24/59/524682459.db2.gz NJJAGGDYFXNAKF-INIZCTEOSA-N 0 1 353.467 1.494 20 70 FDIDMN Cn1c2cccc(C(=O)N3CCC(CN4CCOCC4)CC3)c2oc1=O ZINC000159692588 524720809 /nfs/dbraw/zinc/72/08/09/524720809.db2.gz CARIJBOVAYCNIJ-UHFFFAOYSA-N 0 1 359.426 1.316 20 70 FDIDMN COc1cc(F)ccc1N1CCN(C(=O)CN(C)[C@@H]2CCSC2)CC1 ZINC000159721115 524726949 /nfs/dbraw/zinc/72/69/49/524726949.db2.gz FHFVCBGHUPJDIS-OAHLLOKOSA-N 0 1 367.490 1.920 20 70 FDIDMN COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CN(C)C[C@H]1CCC[C@@H]1O ZINC000159782107 524737407 /nfs/dbraw/zinc/73/74/07/524737407.db2.gz 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524780714 /nfs/dbraw/zinc/78/07/14/524780714.db2.gz MGRKCUXZMRCTDX-NSHDSACASA-N 0 1 361.341 1.822 20 70 FDIDMN CC1(C)CN(C(=O)c2cc(-c3ccc(F)cc3)[nH]n2)CCS1(=O)=O ZINC000160002286 524786356 /nfs/dbraw/zinc/78/63/56/524786356.db2.gz DSRFFFFLVRFEOL-UHFFFAOYSA-N 0 1 351.403 1.865 20 70 FDIDMN CC(C)[C@@H](C(=O)N1C[C@H]2CCC[C@@H](C1)N2)n1nnc(-c2ccccc2)n1 ZINC000160005747 524787149 /nfs/dbraw/zinc/78/71/49/524787149.db2.gz ANGATJJXRYBOIB-BBWFWOEESA-N 0 1 354.458 1.890 20 70 FDIDMN CN(C(=O)CCN1CCN(c2ccccn2)CC1)c1ccc2c(c1)OCO2 ZINC000160110845 524809082 /nfs/dbraw/zinc/80/90/82/524809082.db2.gz CHMBNZQGNDDBBS-UHFFFAOYSA-N 0 1 368.437 1.985 20 70 FDIDMN C[C@H](CNC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1cccs1)N1CCN(C)CC1 ZINC000160155837 524820439 /nfs/dbraw/zinc/82/04/39/524820439.db2.gz DDGNSINESHHYJI-KEYYUXOJSA-N 0 1 364.515 1.020 20 70 FDIDMN CNS(=O)(=O)c1cccc(CNC(=O)c2cccc(-c3nnc[nH]3)c2)c1 ZINC000160210176 524831709 /nfs/dbraw/zinc/83/17/09/524831709.db2.gz NQADXYDLNSMQKQ-UHFFFAOYSA-N 0 1 371.422 1.310 20 70 FDIDMN Cc1nc2cc(=O)[n-]n2c(C)c1CCC(=O)NCC[N@H+]1CCCC[C@H]1C ZINC000160253927 524841444 /nfs/dbraw/zinc/84/14/44/524841444.db2.gz IKUKXEHECMCFSY-CYBMUJFWSA-N 0 1 359.474 1.975 20 70 FDIDMN Cc1nc2cc(=O)[n-]n2c(C)c1CCC(=O)NCC[N@@H+]1CCCC[C@H]1C ZINC000160253927 524841455 /nfs/dbraw/zinc/84/14/55/524841455.db2.gz IKUKXEHECMCFSY-CYBMUJFWSA-N 0 1 359.474 1.975 20 70 FDIDMN CCc1ncc(NC(=O)C(=O)N2CCC[C@@H](c3n[nH]c(C4CC4)n3)C2)cn1 ZINC000160323286 524858984 /nfs/dbraw/zinc/85/89/84/524858984.db2.gz BTUPDNJLTWJHQW-GFCCVEGCSA-N 0 1 369.429 1.379 20 70 FDIDMN Cc1cc(NC(=O)C(=O)N2CCC[C@H](c3n[nH]c(C4CC4)n3)C2)nn1C ZINC000160333775 524860026 /nfs/dbraw/zinc/86/00/26/524860026.db2.gz PUEPELQAJMZEQU-LBPRGKRZSA-N 0 1 357.418 1.069 20 70 FDIDMN CC(C)N(C[C@H](C)O)C(=O)NCCCN1CCN(c2ccccc2)CC1 ZINC000160353847 524866741 /nfs/dbraw/zinc/86/67/41/524866741.db2.gz SANFEGHUQRLHTN-SFHVURJKSA-N 0 1 362.518 2.000 20 70 FDIDMN C[C@@H]1CN(Cc2ccccn2)CC[C@@H]1NC(=O)C(F)(F)C1(O)CCC1 ZINC000160376816 524872287 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