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(NC[C@@H]1CCCCN1Cc1ccccc1)N1CCCC[C@@H]1c1ncc[nH]1 ZINC000106548346 841026682 /nfs/dbraw/zinc/02/66/82/841026682.db2.gz JZWLOFZYVJBBAU-VQTJNVASSA-N 0 3 381.524 3.701 10 0 GHAEHN Cc1cccnc1/C=C\C(=O)Nc1ccnn1[C@@H]1CCN(Cc2ccccc2)C1 ZINC000588453440 843323639 /nfs/dbraw/zinc/32/36/39/843323639.db2.gz XYBCRZWOCAQPSY-GDCKJWNLSA-N 0 3 387.487 3.685 10 0 GHAEHN C[C@@H](N[C@@H]1CCC(=O)NC12CCC2)C(=O)N(c1nccs1)C1CCCCC1 ZINC000328711004 854517617 /nfs/dbraw/zinc/51/76/17/854517617.db2.gz RFRFJJQNFLZXOU-GDBMZVCRSA-N 0 3 390.553 3.829 10 0 GHAEHN CC(C)[C@@H](C)NC(=O)C1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1 ZINC000101549626 872079276 /nfs/dbraw/zinc/07/92/76/872079276.db2.gz SWWKTSOWVIMQAZ-MRXNPFEDSA-N 0 3 396.531 3.654 10 0 GHAEHN C[C@H]1CN(c2ccc(CNCc3ccc4c(c3)CC(C)(C)O4)cn2)C[C@H](C)O1 ZINC000105419222 875290711 /nfs/dbraw/zinc/29/07/11/875290711.db2.gz CCVNQAHYPBLVFH-IRXDYDNUSA-N 0 3 381.520 3.699 10 0 GHAEHN Fc1ccc(Br)c(CNC2CCN(Cc3cccnc3)CC2)c1 ZINC000178708603 882932259 /nfs/dbraw/zinc/93/22/59/882932259.db2.gz YFAKPYUQLGKFKO-UHFFFAOYSA-N 0 3 378.289 3.737 10 0 GHAEHN C[C@H](N[C@H]1CCN(Cc2ccccn2)C[C@H]1C)c1ncc(Br)s1 ZINC000179231699 882982809 /nfs/dbraw/zinc/98/28/09/882982809.db2.gz BKQSWYCUSGJVOW-IPYPFGDCSA-N 0 3 395.370 3.862 10 0 GHAEHN C[C@H](c1ccccc1)N1CCC(N[C@@H]2CCS(=O)(=O)c3ccccc32)CC1 ZINC000186196564 883618639 /nfs/dbraw/zinc/61/86/39/883618639.db2.gz DDUDMCUQLJFJGD-DYESRHJHSA-N 0 3 384.545 3.720 10 0 GHAEHN CN1CCN([C@@H]2CCCCN(C(=O)CCCCCc3ccc(F)cc3)C2)CC1 ZINC000189911788 884022838 /nfs/dbraw/zinc/02/28/38/884022838.db2.gz VTLLOEMNTINIJA-JOCHJYFZSA-N 0 3 389.559 3.557 10 0 GHAEHN COc1cc(CNCc2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)ccc1O ZINC000192701647 884290254 /nfs/dbraw/zinc/29/02/54/884290254.db2.gz IFURQAGPGJZFHK-UHFFFAOYSA-N 0 3 384.476 3.941 10 0 GHAEHN CC(C)Cn1cc(C(F)F)c(C(=O)N(Cc2ccco2)C2CCN(C)CC2)n1 ZINC000134592772 887889803 /nfs/dbraw/zinc/88/98/03/887889803.db2.gz FNXPVJQESYRDSY-UHFFFAOYSA-N 0 3 394.466 3.806 10 0 GHAEHN CN1CCC(Oc2ccc(NC(=O)c3ccccc3Br)cn2)CC1 ZINC000071564870 891233607 /nfs/dbraw/zinc/23/36/07/891233607.db2.gz ZAJFHKMHCLEGPO-UHFFFAOYSA-N 0 3 390.281 3.569 10 0 GHAEHN CCN1c2ccc(NC(=O)N[C@@H]3CCN(C)[C@H]3c3ccccc3)cc2CCC1=O ZINC000248893019 891479563 /nfs/dbraw/zinc/47/95/63/891479563.db2.gz BFMXRWOXAQKHJG-KNQAVFIVSA-N 0 3 392.503 3.553 10 0 GHAEHN CN(Cc1ccccc1)[C@@H]1CCCN(C(=O)c2cc(-c3ccsc3)n[nH]2)C1 ZINC000012299261 204391013 /nfs/dbraw/zinc/39/10/13/204391013.db2.gz DWTGHQVGDZYXFJ-GOSISDBHSA-N 0 3 380.517 3.875 10 0 GHAEHN Cc1c(CNCc2ccccc2C(F)(F)F)c2ccccc2n1CC(N)=O ZINC000055393251 205149105 /nfs/dbraw/zinc/14/91/05/205149105.db2.gz ZXHDQLTVTIQZTH-UHFFFAOYSA-N 0 3 375.394 3.744 10 0 GHAEHN CCCOc1c(CNC[C@H]2CCCN2CC)cc(Br)cc1OC ZINC000020968391 570285560 /nfs/dbraw/zinc/28/55/60/570285560.db2.gz JSJKMMOAMBTGMF-MRXNPFEDSA-N 0 3 385.346 3.820 10 0 GHAEHN CCc1nccn1[C@H]1CCCN([C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)C1 ZINC000106217110 840780097 /nfs/dbraw/zinc/78/00/97/840780097.db2.gz DFHSNSGEOXQCIT-PIYZVIGCSA-N 0 3 384.568 3.556 10 0 GHAEHN COc1ccc(-c2nnc(CN3CCCC[C@@H]3[C@@H]3C[C@H](C)CC[C@H]3O)o2)cc1 ZINC000329823897 862349080 /nfs/dbraw/zinc/34/90/80/862349080.db2.gz QJKOFYDJAGUZJD-XWPNQZOQSA-N 0 3 385.508 3.897 10 0 GHAEHN C[C@H](Nc1ccc(OC2CCN(C)CC2)nc1)c1ncc(Br)s1 ZINC000179743789 883022715 /nfs/dbraw/zinc/02/27/15/883022715.db2.gz HJPUNIUDMLYPIV-NSHDSACASA-N 0 3 397.342 3.947 10 0 GHAEHN CC(=O)N1CC[C@H](NCc2ccc(-n3ccnc3)cc2)c2ccc(F)cc2C1 ZINC000185364217 883441398 /nfs/dbraw/zinc/44/13/98/883441398.db2.gz DLYDOGBZAJRRBK-QFIPXVFZSA-N 0 3 378.451 3.595 10 0 GHAEHN Cc1ccc(N[C@@H]2CCN(Cc3ccccn3)C[C@H]2C)cc1C(=O)NC(C)C ZINC000246215937 890710222 /nfs/dbraw/zinc/71/02/22/890710222.db2.gz XWLXXHQRKHXJQQ-XMSQKQJNSA-N 0 3 380.536 3.851 10 0 GHAEHN CC(C)N1CCN(c2ccc(C(=O)N3CCC[C@H](c4nccs4)C3)cc2)CC1 ZINC000067046463 891140770 /nfs/dbraw/zinc/14/07/70/891140770.db2.gz RKZGBTQUPXGIGJ-IBGZPJMESA-N 0 3 398.576 3.693 10 0 GHAEHN CCCCOc1ccc(CN2CCC[C@H]([C@@H](O)c3nccn3C)C2)cc1OC ZINC000247228854 891357948 /nfs/dbraw/zinc/35/79/48/891357948.db2.gz WFZQZWPYEPTNSW-GHTZIAJQSA-N 0 3 387.524 3.553 10 0 GHAEHN CN1CCC[C@H](CN[C@H]2CCS(=O)(=O)c3ccccc32)[C@@H]1c1cccs1 ZINC000248543671 891425870 /nfs/dbraw/zinc/42/58/70/891425870.db2.gz DDNDBMXQDZJFSU-OXFYSEKESA-N 0 3 390.574 3.639 10 0 GHAEHN C[C@@H]1CN(Cc2ccccn2)CC[C@@H]1N[C@@H](c1ncc[nH]1)c1ccc(F)cc1 ZINC000249197524 891501619 /nfs/dbraw/zinc/50/16/19/891501619.db2.gz RRRLRLCGXUNJLY-TYCQWZJGSA-N 0 3 379.483 3.533 10 0 GHAEHN CSc1ccc(CN[C@@H]2CC(C)(C)Cc3nc(N4CCOCC4)ncc32)cc1 ZINC000012303163 204393075 /nfs/dbraw/zinc/39/30/75/204393075.db2.gz LBJVGLGPQUBFEV-LJQANCHMSA-N 0 3 398.576 3.838 10 0 GHAEHN Brc1cccc(Br)c1OCCNCc1ccoc1 ZINC000053568182 205135937 /nfs/dbraw/zinc/13/59/37/205135937.db2.gz WAZRNLQFXBQMKG-UHFFFAOYSA-N 0 3 375.060 3.973 10 0 GHAEHN Cc1cc(-c2cc(C(=O)N3CC[C@@H]4CCN(C)C[C@H]43)c3c(C)noc3n2)c(C)o1 ZINC000408145021 841141266 /nfs/dbraw/zinc/14/12/66/841141266.db2.gz PFWGWKCACQCVPN-HNAYVOBHSA-N 0 3 394.475 3.574 10 0 GHAEHN CCCN(C(=O)NCc1cccc(C)n1)[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000101797809 851916334 /nfs/dbraw/zinc/91/63/34/851916334.db2.gz BVVYJNLLKMZWGL-JOCHJYFZSA-N 0 3 380.536 3.976 10 0 GHAEHN Cc1nn2c(CN3CCC[C@@H]3[C@@H]3C[C@H](C)CC[C@H]3O)c(C(C)C)nc2s1 ZINC000329841353 862365041 /nfs/dbraw/zinc/36/50/41/862365041.db2.gz OMOAOTPRQNXVDS-NOVWEMISSA-N 0 3 376.570 3.984 10 0 GHAEHN C[C@@H](C(=O)N1CCCC[C@H](N2CCN(C)CC2)C1)c1ccc2ccccc2c1 ZINC000175551003 882596143 /nfs/dbraw/zinc/59/61/43/882596143.db2.gz INTCBQWUMMZVTI-XXBNENTESA-N 0 3 379.548 3.572 10 0 GHAEHN CC[C@@H](NC(=O)N1CCCC[C@H](N2CCN(C)CC2)C1)c1ccc(Cl)cc1 ZINC000180387747 883053659 /nfs/dbraw/zinc/05/36/59/883053659.db2.gz DYCKOPKHTXGCAY-VQTJNVASSA-N 0 3 392.975 3.603 10 0 GHAEHN CC(C)c1ccc(NC(=O)N(C)C2CCN(CCn3cccn3)CC2)cc1F ZINC000184443795 883336552 /nfs/dbraw/zinc/33/65/52/883336552.db2.gz ATYBHBLVUPOUKX-UHFFFAOYSA-N 0 3 387.503 3.774 10 0 GHAEHN CN1CCC(N(Cc2ccccc2)C(=O)NCC[C@](C)(O)c2ccccc2)CC1 ZINC000188334918 883834933 /nfs/dbraw/zinc/83/49/33/883834933.db2.gz BTVPYRIPIQCOFG-DEOSSOPVSA-N 0 3 395.547 3.590 10 0 GHAEHN Cc1cc(CN2CCCN(Cc3noc(C4CC4)n3)CC2)c2ccccc2n1 ZINC000124623756 886774424 /nfs/dbraw/zinc/77/44/24/886774424.db2.gz WLPFQGXKWLNFLB-UHFFFAOYSA-N 0 3 377.492 3.512 10 0 GHAEHN CC(C)Cn1cc(C(F)F)c(C(=O)N2C[C@H](N(C)C)Cc3ccccc32)n1 ZINC000134994235 887934054 /nfs/dbraw/zinc/93/40/54/887934054.db2.gz NUOIASWZIYBGRQ-OAHLLOKOSA-N 0 3 376.451 3.610 10 0 GHAEHN CN1CC[C@H](NC(=O)CCc2ncc(-c3ccccc3)o2)[C@H]1c1ccccc1 ZINC000248052147 891407039 /nfs/dbraw/zinc/40/70/39/891407039.db2.gz NXEWWHWBMQWCLH-WMZHIEFXSA-N 0 3 375.472 3.836 10 0 GHAEHN CN1CC[C@H](NC(=O)CCCc2nnc(-c3ccccc3)o2)[C@H]1c1ccccc1 ZINC000248123548 891411109 /nfs/dbraw/zinc/41/11/09/891411109.db2.gz UVEPJNSMTWKLPC-SIKLNZKXSA-N 0 3 390.487 3.621 10 0 GHAEHN Cc1cc2oc(Br)c(CC(=O)OC3CCN(C)CC3)c2c(C)c1 ZINC000040802901 205072905 /nfs/dbraw/zinc/07/29/05/205072905.db2.gz BGTZANYZTVXUPZ-UHFFFAOYSA-N 0 3 380.282 3.992 10 0 GHAEHN Cn1c(CNC(=O)c2cccc3[nH]cc(CN4CCCC4)c32)nc2ccccc21 ZINC000096363696 205563093 /nfs/dbraw/zinc/56/30/93/205563093.db2.gz YAYDZACGIWYWAQ-UHFFFAOYSA-N 0 3 387.487 3.580 10 0 GHAEHN CC1CCN([C@H](CNC(=O)N2CCC[C@H]2c2cnn(C)c2)c2ccccc2)CC1 ZINC000171464538 860425737 /nfs/dbraw/zinc/42/57/37/860425737.db2.gz KCXZJXLOFYETCW-FCHUYYIVSA-N 0 3 395.551 3.740 10 0 GHAEHN Cc1csc(C2CCN(Cc3ccccc3OCC(=O)N3CCCC3)CC2)n1 ZINC000092787486 882440170 /nfs/dbraw/zinc/44/01/70/882440170.db2.gz VSHRDPIETCAWDE-UHFFFAOYSA-N 0 3 399.560 3.832 10 0 GHAEHN Cc1nc(-c2ccccc2)sc1[C@H](C)NCc1cccnc1-n1cncn1 ZINC000178055161 882861249 /nfs/dbraw/zinc/86/12/49/882861249.db2.gz LCEHMMSDRZEPLK-AWEZNQCLSA-N 0 3 376.489 3.945 10 0 GHAEHN Cc1ccc(N[C@H]2CCN(Cc3ccccn3)C[C@@H]2C)cc1C(=O)NC(C)C ZINC000179842479 883032931 /nfs/dbraw/zinc/03/29/31/883032931.db2.gz XWLXXHQRKHXJQQ-AVRDEDQJSA-N 0 3 380.536 3.851 10 0 GHAEHN CCn1cnnc1-c1cccc(N[C@H]2CCN(Cc3ccccn3)C[C@@H]2C)c1 ZINC000182859679 883246019 /nfs/dbraw/zinc/24/60/19/883246019.db2.gz HPIODDJDLQSTDC-UWJYYQICSA-N 0 3 376.508 3.683 10 0 GHAEHN CC(=O)Nc1ccc([C@@H](C)N[C@H]2CCN(C(C)=O)Cc3cc(F)ccc32)cc1 ZINC000184518212 883351311 /nfs/dbraw/zinc/35/13/11/883351311.db2.gz HJVBZTNYMDTDEF-PEBXRYMYSA-N 0 3 383.467 3.928 10 0 GHAEHN CN1CCN([C@@H]2CCCCN(C(=O)Nc3ccccc3SC(F)F)C2)CC1 ZINC000125373279 886860080 /nfs/dbraw/zinc/86/00/80/886860080.db2.gz SYEJRRXKUWHDLG-OAHLLOKOSA-N 0 3 398.523 3.635 10 0 GHAEHN CC(C)Cn1cc(C(F)F)c(C(=O)NC2CCN(Cc3ccccc3)CC2)n1 ZINC000134591819 887889773 /nfs/dbraw/zinc/88/97/73/887889773.db2.gz YCPNQOFCSIAUPV-UHFFFAOYSA-N 0 3 390.478 3.871 10 0 GHAEHN COc1ccc(CN2CC[C@@H](C)[C@H](n3ccnc3)C2)cc1OCc1cccnc1 ZINC000245725756 889485155 /nfs/dbraw/zinc/48/51/55/889485155.db2.gz DSDUKQAZRONZIT-WIYYLYMNSA-N 0 3 392.503 3.949 10 0 GHAEHN CCOc1c(OC)cc(CN2CCC[C@H]2C[C@@H](O)c2ccco2)cc1OC ZINC000246468944 891267916 /nfs/dbraw/zinc/26/79/16/891267916.db2.gz OJKFGRSRPVUGNK-DLBZAZTESA-N 0 3 375.465 3.784 10 0 GHAEHN CC(C)c1ccc([C@@H]2C[C@@H]2C(=O)N2CCCC[C@@H](N3CCN(C)CC3)C2)cc1 ZINC000247040629 891338767 /nfs/dbraw/zinc/33/87/67/891338767.db2.gz SVGVVIMPNOYAOW-VJBWXMMDSA-N 0 3 383.580 3.542 10 0 GHAEHN Cc1c(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@@H](C)C2)oc2c1C(=O)CCC2 ZINC000247282000 891362134 /nfs/dbraw/zinc/36/21/34/891362134.db2.gz XNODUWDOSCEXSP-YJBOKZPZSA-N 0 3 380.488 3.890 10 0 GHAEHN Cc1c(-c2cc(CN3CCC[C@H]3C[C@@H](O)c3ccc(F)cc3)on2)cnn1C ZINC000248608167 891444846 /nfs/dbraw/zinc/44/48/46/891444846.db2.gz GWSQJSOEYKCEPJ-LAUBAEHRSA-N 0 3 384.455 3.611 10 0 GHAEHN Cc1c(-c2cc(CN3CCC[C@@H]3C[C@@H](O)c3ccc(F)cc3)on2)cnn1C ZINC000248608164 891445010 /nfs/dbraw/zinc/44/50/10/891445010.db2.gz GWSQJSOEYKCEPJ-DYESRHJHSA-N 0 3 384.455 3.611 10 0 GHAEHN CS(=O)(=O)c1cccc([C@H](N[C@@H]2CCO[C@@H](C3CC3)C2)c2ccccc2)c1 ZINC000248791475 891470003 /nfs/dbraw/zinc/47/00/03/891470003.db2.gz ITWCYKPZENTASJ-CEMLEFRQSA-N 0 3 385.529 3.727 10 0 GHAEHN COc1cc(Br)cc(CNC[C@@H](C)O)c1OCc1ccccc1 ZINC000010474571 204335994 /nfs/dbraw/zinc/33/59/94/204335994.db2.gz PDLHGGOFYCPPJG-CYBMUJFWSA-N 0 3 380.282 3.507 10 0 GHAEHN CN(Cc1cc(C[C@@H]2C[C@H](NCc3ncc[nH]3)C2(C)C)no1)c1ccccc1 ZINC000067890153 205029315 /nfs/dbraw/zinc/02/93/15/205029315.db2.gz WMUSIZWUTBIBIZ-UZLBHIALSA-N 0 3 379.508 3.781 10 0 GHAEHN C[C@H](C(=O)N1CCCC[C@H]1c1cn[nH]c1)N1CCC(Cc2ccccc2)CC1 ZINC000113888613 838422855 /nfs/dbraw/zinc/42/28/55/838422855.db2.gz PXFCRBLRCBQIFA-GCJKJVERSA-N 0 3 380.536 3.807 10 0 GHAEHN Cc1noc(C)c1[C@H](C)CC(=O)N1CCC(CCN2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000157783631 854877402 /nfs/dbraw/zinc/87/74/02/854877402.db2.gz DDGOHMPLARCRIA-BRWVUGGUSA-N 0 3 391.556 3.523 10 0 GHAEHN Cc1ccc(CN(C)C)cc1NC(=O)C1CCN(C(=O)c2cccs2)CC1 ZINC000177339962 882820441 /nfs/dbraw/zinc/82/04/41/882820441.db2.gz HKXJPIOROJJPHQ-UHFFFAOYSA-N 0 3 385.533 3.609 10 0 GHAEHN CCCN(C(=O)c1ccccc1NC(=O)N1CC[C@H]2CCN(C)C[C@H]21)C(C)C ZINC000180632284 883088938 /nfs/dbraw/zinc/08/89/38/883088938.db2.gz QZAWRSKEZAXENJ-YLJYHZDGSA-N 0 3 386.540 3.505 10 0 GHAEHN CC(=O)N1CC[C@H](N[C@@H](C)c2ccc(-n3cncn3)cc2)c2ccc(F)cc2C1 ZINC000184538829 883354177 /nfs/dbraw/zinc/35/41/77/883354177.db2.gz WYTQUUWGXDTXFW-NYHFZMIOSA-N 0 3 393.466 3.551 10 0 GHAEHN C[C@H](N[C@@H](C)[C@@H]1COc2ccccc21)C(=O)Nc1ccc(N2CCCC2)cc1 ZINC000185551615 883555610 /nfs/dbraw/zinc/55/56/10/883555610.db2.gz MUMFWFRWIHTGPG-FIKGOQFSSA-N 0 3 379.504 3.768 10 0 GHAEHN CCCN(CCc1ccccn1)C(=O)N[C@@H](CN1CCCC1)c1ccccc1 ZINC000105129954 886375081 /nfs/dbraw/zinc/37/50/81/886375081.db2.gz NGLWOEVDASZEEL-QFIPXVFZSA-N 0 3 380.536 3.883 10 0 GHAEHN Cc1ccc(C(F)(F)F)cc1NC(=O)N1CCCC[C@H](N2CCN(C)CC2)C1 ZINC000126588338 886983005 /nfs/dbraw/zinc/98/30/05/886983005.db2.gz FPAVMEMCHPMXCZ-KRWDZBQOSA-N 0 3 398.473 3.648 10 0 GHAEHN O[C@@H](CN1CCC[C@@H](c2nnc3ccccn32)C1)c1ccccc1C(F)(F)F ZINC000246998741 891330345 /nfs/dbraw/zinc/33/03/45/891330345.db2.gz IKZUNXFPRAWBIO-PBHICJAKSA-N 0 3 390.409 3.661 10 0 GHAEHN C[C@@H]1CN(Cc2ccccn2)CC[C@H]1N[C@H](c1ncc[nH]1)c1ccc(F)cc1 ZINC000249197517 891501847 /nfs/dbraw/zinc/50/18/47/891501847.db2.gz RRRLRLCGXUNJLY-HBGVWJBISA-N 0 3 379.483 3.533 10 0 GHAEHN CCOc1ccc2nc(CN3CCC[C@H](CNC(=O)c4ccco4)C3)ccc2c1 ZINC000011873755 204358770 /nfs/dbraw/zinc/35/87/70/204358770.db2.gz ZBWMRUCENVOCQR-QGZVFWFLSA-N 0 3 393.487 3.869 10 0 GHAEHN Cc1ccccc1-c1ncc(CN2CCc3nc[nH]c3C23CCN(C)CC3)s1 ZINC000065398349 205234092 /nfs/dbraw/zinc/23/40/92/205234092.db2.gz QYUNQMMAFOIWBE-UHFFFAOYSA-N 0 3 393.560 3.821 10 0 GHAEHN CCn1cc(C2CCN(C(=O)N[C@H]3CCN([C@H](C)c4ccccc4)C3)CC2)cn1 ZINC000332871690 844616540 /nfs/dbraw/zinc/61/65/40/844616540.db2.gz RSQMITBJZZQUTI-GCJKJVERSA-N 0 3 395.551 3.628 10 0 GHAEHN C[C@@H]1C[C@@H](N[C@@H]2CCS(=O)(=O)c3ccccc32)CCN1Cc1ccccc1 ZINC000186238545 843059043 /nfs/dbraw/zinc/05/90/43/843059043.db2.gz JOILUNVVQQYQND-SLYNCCJLSA-N 0 3 384.545 3.548 10 0 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