smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1nc(C#N)c(C#N)nc1N1CCC2(CCCN2Cc2csc(C)n2)CC1 ZINC001164698538 719815713 /nfs/dbraw/zinc/81/57/13/719815713.db2.gz DSNSHMRYVDKONO-UHFFFAOYSA-N 0 1 407.547 3.182 20 30 HGEDMN CC1(C)CCCc2cc(C#N)c(N3CCc4ncc(CN5CCCC5)n4CC3)nc21 ZINC001164744993 720596806 /nfs/dbraw/zinc/59/68/06/720596806.db2.gz TVNYOELRBDNTCQ-UHFFFAOYSA-N 0 1 404.562 3.422 20 30 HGEDMN N#Cc1c(Cl)c2ccc(F)cc2nc1N1CCN2C[C@@H](Oc3cncnc3)C[C@H]2C1 ZINC001164740787 720805115 /nfs/dbraw/zinc/80/51/15/720805115.db2.gz AJEJNAAKAJAWPJ-GJZGRUSLSA-N 0 1 424.867 3.031 20 30 HGEDMN N#Cc1cc(C(F)(F)N2CCN3C[C@@H](OCc4cccnc4)C[C@H]3C2)cc(Cl)n1 ZINC001164867248 721084408 /nfs/dbraw/zinc/08/44/08/721084408.db2.gz XMAHTCXMILXJEQ-ROUUACIJSA-N 0 1 419.863 3.026 20 30 HGEDMN Cn1cc(CN2CC[C@@H]3CN(c4nc5ccccc5c(Cl)c4C#N)C[C@@H]3C2)cn1 ZINC001164764928 721191878 /nfs/dbraw/zinc/19/18/78/721191878.db2.gz HDPHGVVAHIERSZ-SJORKVTESA-N 0 1 406.921 3.452 20 30 HGEDMN N#CCc1ccc(OCc2ccc(N3C[C@H]4CN(CC5CC5)C[C@@H](C3)O4)nc2)cc1 ZINC001164967180 722075886 /nfs/dbraw/zinc/07/58/86/722075886.db2.gz MOGZXXKFKWABMS-ZRZAMGCNSA-N 0 1 404.514 3.026 20 30 HGEDMN Cc1ccc2nc(N3CCN4C[C@@H](Oc5cncnc5)C[C@H]4C3)c(C#N)c(Cl)c2c1 ZINC001164741614 720807499 /nfs/dbraw/zinc/80/74/99/720807499.db2.gz BKKVWIVNGRVMKD-HOTGVXAUSA-N 0 1 420.904 3.200 20 30 HGEDMN N#Cc1ccc(C(F)(F)N2CCN3C[C@@H](OCc4cccnc4)C[C@H]3C2)nc1Cl ZINC001164867556 721049050 /nfs/dbraw/zinc/04/90/50/721049050.db2.gz JPTAKDXVFVPIEC-IRXDYDNUSA-N 0 1 419.863 3.026 20 30 HGEDMN Cc1c(Cl)c(Cl)nc(N2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3C2)c1C#N ZINC001164766665 721093134 /nfs/dbraw/zinc/09/31/34/721093134.db2.gz LIJNNXANQKAQMB-GJZGRUSLSA-N 0 1 405.333 3.260 20 30 HGEDMN N#Cc1c(Cl)cc(Cl)nc1N1CCN2C[C@@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164872502 721179777 /nfs/dbraw/zinc/17/97/77/721179777.db2.gz HIIOXEBDLYMSPY-CABCVRRESA-N 0 1 404.301 3.135 20 30 HGEDMN N#Cc1ccc2ncnc(N3CCC4(CC3)COCCN(Cc3ccncc3)C4)c2c1 ZINC001164961911 722053911 /nfs/dbraw/zinc/05/39/11/722053911.db2.gz YGOZKTOQWTZIDW-UHFFFAOYSA-N 0 1 414.513 3.015 20 30 HGEDMN Cc1ccc2nc(N3CCN4C[C@H](Oc5cncnc5)C[C@H]4C3)c(C#N)c(Cl)c2c1 ZINC001164741623 720807353 /nfs/dbraw/zinc/80/73/53/720807353.db2.gz BKKVWIVNGRVMKD-JKSUJKDBSA-N 0 1 420.904 3.200 20 30 HGEDMN Cc1ccc2nc(N3CCN4C[C@@H](Oc5cncnc5)C[C@@H]4C3)c(C#N)c(Cl)c2c1 ZINC001164741610 720807566 /nfs/dbraw/zinc/80/75/66/720807566.db2.gz BKKVWIVNGRVMKD-CVEARBPZSA-N 0 1 420.904 3.200 20 30 HGEDMN Cc1noc(C)c1CN1CCOC[C@@]2(CCCN(c3ccc4[nH]c(C#N)cc4n3)C2)C1 ZINC001164780256 721364212 /nfs/dbraw/zinc/36/42/12/721364212.db2.gz DVKAGOVGCRDXDF-QHCPKHFHSA-N 0 1 420.517 3.158 20 30 HGEDMN Cc1ccc(CN2CCOC3(CCN(c4nc(C#N)ccc4[N+](=O)[O-])CC3)C2)cc1 ZINC001164940544 721926088 /nfs/dbraw/zinc/92/60/88/721926088.db2.gz SXIRWHFCZINATE-UHFFFAOYSA-N 0 1 407.474 3.041 20 30 HGEDMN N#Cc1ccccc1Oc1nc(Cl)ncc1N1C[C@H]2CN(CC3CC3)C[C@@H](C1)O2 ZINC001164967985 722077933 /nfs/dbraw/zinc/07/79/33/722077933.db2.gz NWFPHDUDCQPCPY-CALCHBBNSA-N 0 1 411.893 3.093 20 30 HGEDMN N#Cc1cc(Cl)c(Cl)nc1N1CC[C@H]2CN(Cc3cccnc3)CCO[C@H]2C1 ZINC001164977326 722118583 /nfs/dbraw/zinc/11/85/83/722118583.db2.gz MNKXDUKZMFSQDB-YJBOKZPZSA-N 0 1 418.328 3.382 20 30 HGEDMN N#Cc1c(Cl)nccc1C(F)(F)N1CCN2C[C@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164867041 721054504 /nfs/dbraw/zinc/05/45/04/721054504.db2.gz HCHIVZAKBPSYSG-HZPDHXFCSA-N 0 1 419.863 3.026 20 30 HGEDMN Cn1cc(CN2CC[C@@H]3CN(c4nc(-c5ccc(F)cc5)ccc4C#N)C[C@H]3C2)cn1 ZINC001164762911 721082129 /nfs/dbraw/zinc/08/21/29/721082129.db2.gz FMCGLQJQUMNRMT-NHCUHLMSSA-N 0 1 416.504 3.451 20 30 HGEDMN N#Cc1cc(Cl)nc(C(F)(F)N2CCN3C[C@@H](OCc4cccnc4)C[C@@H]3C2)c1 ZINC001164865593 721095737 /nfs/dbraw/zinc/09/57/37/721095737.db2.gz NIQZXBFMQDFYSG-SJORKVTESA-N 0 1 419.863 3.026 20 30 HGEDMN Cc1noc(C)c1CN1CCOC[C@@]2(CCCN(c3ccc4c(C#N)c[nH]c4n3)C2)C1 ZINC001164779360 721353246 /nfs/dbraw/zinc/35/32/46/721353246.db2.gz SOCVYTCCJZHVMM-QHCPKHFHSA-N 0 1 420.517 3.158 20 30 HGEDMN CN1CCN(C[C@H]2CCC[C@]3(CCN(c4nc(C#N)c(Cl)cc4Cl)C3)O2)CC1 ZINC001164897231 721444727 /nfs/dbraw/zinc/44/47/27/721444727.db2.gz STYYUXRPPOXTDY-FOIQADDNSA-N 0 1 424.376 3.025 20 30 HGEDMN N#CCc1ccc(OCc2ccc(N3CCN(CCc4ccccn4)CC3)nc2)cc1 ZINC001165055572 722017862 /nfs/dbraw/zinc/01/78/62/722017862.db2.gz QBDYNXBLCKWYQT-UHFFFAOYSA-N 0 1 413.525 3.486 20 30 HGEDMN N#Cc1c2c(cnc1N1CCC3(CC1)COCCN(Cc1ccncc1)C3)CCCC2 ZINC001164966326 722062506 /nfs/dbraw/zinc/06/25/06/722062506.db2.gz QXMFBTVIQNCCQY-UHFFFAOYSA-N 0 1 417.557 3.346 20 30 HGEDMN CSc1nc(-c2ccccc2)nc(N2C[C@H]3CN(CC4CC4)C[C@@H](C2)O3)c1C#N ZINC001164967744 722073447 /nfs/dbraw/zinc/07/34/47/722073447.db2.gz URJIAXHQWAEGIJ-HDICACEKSA-N 0 1 407.543 3.037 20 30 HGEDMN N#Cc1c(Cl)nccc1C(F)(F)N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1 ZINC001164867042 721054867 /nfs/dbraw/zinc/05/48/67/721054867.db2.gz HCHIVZAKBPSYSG-JKSUJKDBSA-N 0 1 419.863 3.026 20 30 HGEDMN CN1CCN(C[C@@H]2CCC[C@@]3(CCN(c4nc(Cl)c(Cl)cc4C#N)C3)O2)CC1 ZINC001164892956 721411748 /nfs/dbraw/zinc/41/17/48/721411748.db2.gz ZKJDFRFKAFECPZ-JXFKEZNVSA-N 0 1 424.376 3.025 20 30 HGEDMN N#Cc1cnc(Cl)nc1N1CCC(F)(F)[C@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164904884 721693504 /nfs/dbraw/zinc/69/35/04/721693504.db2.gz HLYVZFIEVIPVRK-SFHVURJKSA-N 0 1 404.852 3.134 20 30 HGEDMN COc1cccc(OC)c1CN1CCC(N(C)c2ncc(Cl)nc2C#N)CC1 ZINC001165019254 721839056 /nfs/dbraw/zinc/83/90/56/721839056.db2.gz BPJBKJXPRXFROC-UHFFFAOYSA-N 0 1 401.898 3.120 20 30 HGEDMN CCOC(=O)c1cc(C#N)c(Cl)nc1N1CC[C@H]2[C@H]1CCN2Cc1cccnc1 ZINC001164724511 720360490 /nfs/dbraw/zinc/36/04/90/720360490.db2.gz KKZSFLODWGHWPB-ZWKOTPCHSA-N 0 1 411.893 3.032 20 30 HGEDMN CCOC(=O)c1cc(C#N)c(Cl)nc1N1CC[C@@H]2[C@H]1CCN2Cc1cccnc1 ZINC001164724507 720361549 /nfs/dbraw/zinc/36/15/49/720361549.db2.gz KKZSFLODWGHWPB-QZTJIDSGSA-N 0 1 411.893 3.032 20 30 HGEDMN CC(C)(C)C(=O)Nc1ccc(C#N)nc1N1CC[C@@H]2[C@@H]1CCN2Cc1cccnc1 ZINC001164735334 720414183 /nfs/dbraw/zinc/41/41/83/720414183.db2.gz WHPBEMLGXNKWCK-UXHICEINSA-N 0 1 404.518 3.186 20 30 HGEDMN Cc1c(Cl)c(Cl)nc(N2CCN3C[C@H](OCc4cccnc4)C[C@H]3C2)c1C#N ZINC001164869506 721062337 /nfs/dbraw/zinc/06/23/37/721062337.db2.gz TWJDVYBNRDWQRI-JKSUJKDBSA-N 0 1 418.328 3.443 20 30 HGEDMN N#Cc1cc(C(F)(F)N2CCN3C[C@H](OCc4cccnc4)C[C@@H]3C2)cnc1Cl ZINC001164863548 721091745 /nfs/dbraw/zinc/09/17/45/721091745.db2.gz CUSLJKNUXBFQTO-QZTJIDSGSA-N 0 1 419.863 3.026 20 30 HGEDMN N#Cc1cc(Cl)ncc1C(F)(F)N1CCN2C[C@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164866159 721120661 /nfs/dbraw/zinc/12/06/61/721120661.db2.gz RMQZNDIXSDOYSA-IAGOWNOFSA-N 0 1 419.863 3.026 20 30 HGEDMN Cn1cc(CN2CC[C@@H]3CN(c4nc(-c5cccs5)ccc4C#N)C[C@H]3C2)cn1 ZINC001164761189 721205756 /nfs/dbraw/zinc/20/57/56/721205756.db2.gz ADIRLVDIZPZKKI-RTBURBONSA-N 0 1 404.543 3.374 20 30 HGEDMN Cc1noc(C)c1CN1CCOC[C@]2(CCCN(c3ccc4[nH]c(C#N)cc4n3)C2)C1 ZINC001164780255 721364020 /nfs/dbraw/zinc/36/40/20/721364020.db2.gz DVKAGOVGCRDXDF-HSZRJFAPSA-N 0 1 420.517 3.158 20 30 HGEDMN N#Cc1c(Cl)nccc1C(F)(F)N1CCN2C[C@@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164867039 721054240 /nfs/dbraw/zinc/05/42/40/721054240.db2.gz HCHIVZAKBPSYSG-CVEARBPZSA-N 0 1 419.863 3.026 20 30 HGEDMN N#Cc1nc(N2CCN3C[C@H](OCc4cccnc4)C[C@@H]3C2)c(Cl)cc1Cl ZINC001164879876 721175203 /nfs/dbraw/zinc/17/52/03/721175203.db2.gz UYKRXPUINZRGTI-HUUCEWRRSA-N 0 1 404.301 3.135 20 30 HGEDMN Cn1cc(CN2CC[C@H]3CN(c4nc(-c5cccs5)ccc4C#N)C[C@H]3C2)cn1 ZINC001164761187 721206265 /nfs/dbraw/zinc/20/62/65/721206265.db2.gz ADIRLVDIZPZKKI-RBUKOAKNSA-N 0 1 404.543 3.374 20 30 HGEDMN Cc1noc(C)c1CN1CCOC[C@]2(CCCN(c3[nH]ccc4ncc(C#N)c3-4)C2)C1 ZINC001164782955 721362770 /nfs/dbraw/zinc/36/27/70/721362770.db2.gz OBHFAFZYQXBVCT-HSZRJFAPSA-N 0 1 420.517 3.158 20 30 HGEDMN Cc1noc(C)c1CN1CCOC[C@@]2(CCCN(c3[nH]ccc4ncc(C#N)c3-4)C2)C1 ZINC001164782956 721362950 /nfs/dbraw/zinc/36/29/50/721362950.db2.gz OBHFAFZYQXBVCT-QHCPKHFHSA-N 0 1 420.517 3.158 20 30 HGEDMN CN(Cc1cccnc1)[C@@H]1CN(c2ccc(C3(C#N)CCC3)cn2)[C@@H]2CCCO[C@@H]12 ZINC001164809885 721553550 /nfs/dbraw/zinc/55/35/50/721553550.db2.gz XUWZEEMPANKRNI-MQSCRBSSSA-N 0 1 403.530 3.290 20 30 HGEDMN N#Cc1ncc(Cl)nc1N1CCC(F)(F)[C@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164906581 721693129 /nfs/dbraw/zinc/69/31/29/721693129.db2.gz NKPSNUUYFZPCBT-SFHVURJKSA-N 0 1 404.852 3.134 20 30 HGEDMN COC(=O)c1cc(C#N)cnc1N1CCC2(CCCN2Cc2csc(C)n2)CC1 ZINC001164691527 719815778 /nfs/dbraw/zinc/81/57/78/719815778.db2.gz GCGBJOFKSIOFDQ-UHFFFAOYSA-N 0 1 411.531 3.140 20 30 HGEDMN Cc1c(Cl)c(Cl)nc(N2CCN3C[C@H](OCc4cccnc4)C[C@@H]3C2)c1C#N ZINC001164869503 721062558 /nfs/dbraw/zinc/06/25/58/721062558.db2.gz TWJDVYBNRDWQRI-HZPDHXFCSA-N 0 1 418.328 3.443 20 30 HGEDMN N#Cc1cc(C(F)(F)N2CCN3C[C@@H](OCc4cccnc4)C[C@@H]3C2)cc(Cl)n1 ZINC001164867246 721084375 /nfs/dbraw/zinc/08/43/75/721084375.db2.gz XMAHTCXMILXJEQ-MSOLQXFVSA-N 0 1 419.863 3.026 20 30 HGEDMN CSc1nc(Cl)c(C#N)c(N2CCN3C[C@H](Oc4cccc(F)c4)C[C@H]3C2)n1 ZINC001164898087 721508928 /nfs/dbraw/zinc/50/89/28/721508928.db2.gz HQNKCZZFKDXCTA-DZGCQCFKSA-N 0 1 419.913 3.205 20 30 HGEDMN CN(Cc1cccnc1)[C@@H]1CN(c2ccc(C3(C#N)CCC3)cn2)[C@H]2CCCO[C@H]12 ZINC001164809887 721553334 /nfs/dbraw/zinc/55/33/34/721553334.db2.gz XUWZEEMPANKRNI-XJUOHMSHSA-N 0 1 403.530 3.290 20 30 HGEDMN COc1ccc(C[C@@](C)(CO)NCc2ccc(Br)cc2C#N)cc1OC ZINC001308116652 1126163130 /nfs/dbraw/zinc/16/31/30/1126163130.db2.gz BYQIZIFYXZPTSG-FQEVSTJZSA-N 0 1 419.319 3.421 20 30 HGEDMN Cn1cc(CN2CC[C@H]3CN(c4nc5ccccc5c(Cl)c4C#N)C[C@@H]3C2)cn1 ZINC001164764925 721191677 /nfs/dbraw/zinc/19/16/77/721191677.db2.gz HDPHGVVAHIERSZ-IRXDYDNUSA-N 0 1 406.921 3.452 20 30 HGEDMN Cn1cc(CN2CC[C@@H]3CN(c4nc(-c5cccs5)ccc4C#N)C[C@@H]3C2)cn1 ZINC001164761179 721205876 /nfs/dbraw/zinc/20/58/76/721205876.db2.gz ADIRLVDIZPZKKI-MOPGFXCFSA-N 0 1 404.543 3.374 20 30 HGEDMN Cc1nc(Cl)nc(N2CCC(F)(F)[C@@]3(CCN(Cc4ccccn4)C3)C2)c1C#N ZINC001164907325 721706145 /nfs/dbraw/zinc/70/61/45/721706145.db2.gz QYLXJYFTEHRRHJ-LJQANCHMSA-N 0 1 418.879 3.443 20 30 HGEDMN COc1cccc(OC)c1CN1CCC(N(C)c2ncnc(Cl)c2C#N)CC1 ZINC001165019341 721839515 /nfs/dbraw/zinc/83/95/15/721839515.db2.gz DRXSEYDYQXDOGR-UHFFFAOYSA-N 0 1 401.898 3.120 20 30 HGEDMN N#Cc1cccc(Oc2nc(Cl)ncc2N2C[C@H]3CN(CC4CC4)C[C@@H](C2)O3)c1 ZINC001164967693 722077946 /nfs/dbraw/zinc/07/79/46/722077946.db2.gz JJIKPBSIHITQKG-HDICACEKSA-N 0 1 411.893 3.093 20 30 HGEDMN CCOC(=O)c1cc(C#N)c(Cl)nc1N1CC[C@@H]2[C@@H]1CCN2Cc1cccnc1 ZINC001164724504 720361310 /nfs/dbraw/zinc/36/13/10/720361310.db2.gz KKZSFLODWGHWPB-MSOLQXFVSA-N 0 1 411.893 3.032 20 30 HGEDMN CC(C)N(C)Cc1cnc2n1CCN(c1ccc(C3(C#N)CCOCC3)cn1)[C@@H]2C ZINC001164863391 720997366 /nfs/dbraw/zinc/99/73/66/720997366.db2.gz UWFUJAHZEGSBRB-GOSISDBHSA-N 0 1 408.550 3.271 20 30 HGEDMN N#Cc1cnc(Cl)cc1C(F)(F)N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1 ZINC001164867002 721095037 /nfs/dbraw/zinc/09/50/37/721095037.db2.gz WLGUOWYUBNJQHV-DLBZAZTESA-N 0 1 419.863 3.026 20 30 HGEDMN COc1cccc(OC)c1CN1CCC(N(C)c2nnc(Cl)cc2C#N)CC1 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