smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(Cc1ccc(N2CCOCC2)cc1)c1nnc(CC(C)(C)C)n1CC1([NH+](C)C)CCOCC1 ZINC001298315059 1064190114 /nfs/dbraw/zinc/19/01/14/1064190114.db2.gz PAIGTQPXZVIBMK-UHFFFAOYSA-N 1 0 484.689 3.451 20 10 JGCDRO CN(Cc1ccccc1O)c1nnc(CNC(=O)c2cccs2)n1CC[N@H+](C)C1CCCC1 ZINC001298364463 1064220791 /nfs/dbraw/zinc/22/07/91/1064220791.db2.gz BRSNHVARTDUSKT-UHFFFAOYSA-N 1 0 468.627 3.486 20 10 JGCDRO COCC[N@H+](C)CCN1C[C@@H](NC(=O)c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)CC1=O ZINC001298846989 1064651317 /nfs/dbraw/zinc/65/13/17/1064651317.db2.gz MWPSKTUDUYSBKP-QFIPXVFZSA-N 1 0 454.615 3.126 20 10 JGCDRO CC(=O)N1CCN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2CC[N@@H+](C)C(C)C)CC1 ZINC001301712918 1066609924 /nfs/dbraw/zinc/60/99/24/1066609924.db2.gz KPXBBWZOXBKWGA-UHFFFAOYSA-N 1 0 463.630 3.361 20 10 JGCDRO CN(C)c1ccc([C@@H](CNC(=O)CN2C(=S)N=NC2c2ccc(Cl)cc2)[NH+](C)C)cc1 ZINC001304768420 1067859018 /nfs/dbraw/zinc/85/90/18/1067859018.db2.gz LTPYGJSBIRNBNJ-LJQANCHMSA-N 1 0 459.019 3.372 20 10 JGCDRO CN(C)c1ccc([C@@H](CNC(=O)[C@](C)(O)c2ccc(F)c(Br)c2)[NH+](C)C)cc1 ZINC001304768777 1067859516 /nfs/dbraw/zinc/85/95/16/1067859516.db2.gz PJVLDKAZMVPJLU-TZIWHRDSSA-N 1 0 452.368 3.281 20 10 JGCDRO Cc1nnc(N2CCC(C[N@@H+](C)C(C)C)CC2)n1Cc1ccc(N2CCC(CO)CC2)cc1 ZINC001304821508 1067892015 /nfs/dbraw/zinc/89/20/15/1067892015.db2.gz FRYDKZYPDPKFLC-UHFFFAOYSA-N 1 0 454.663 3.400 20 10 JGCDRO C[C@@H]1C[C@@H](C)C[NH+](C(C)(C)Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)Cc2ccccc2O)C1 ZINC001304912971 1067957180 /nfs/dbraw/zinc/95/71/80/1067957180.db2.gz RZMCJZLBCBZSCQ-SBHAEUEKSA-N 1 0 489.686 3.279 20 10 JGCDRO COC(=O)/C=C\c1ccc(N2CCC[C@H](C[NH+]3CCN(c4ccccn4)CC3)C2)c([N+](=O)[O-])c1 ZINC000748307768 1068011591 /nfs/dbraw/zinc/01/15/91/1068011591.db2.gz LTYXAZZDULLKPS-IZUALYBUSA-N 1 0 465.554 3.215 20 10 JGCDRO CC[C@H](C)c1nnc(N2CC[N@H+](CCOC)[C@H](CC)C2)n1Cc1ccc(N2CCOCC2)cc1 ZINC001305546396 1068825113 /nfs/dbraw/zinc/82/51/13/1068825113.db2.gz SYSWXHVNPUZACK-JTHBVZDNSA-N 1 0 470.662 3.224 20 10 JGCDRO CC[C@@H](C)c1nnc(N2CC[N@H+](CCOC)[C@H](CC)C2)n1Cc1ccc(N2CCOCC2)cc1 ZINC001305546393 1068825158 /nfs/dbraw/zinc/82/51/58/1068825158.db2.gz SYSWXHVNPUZACK-FYYLOGMGSA-N 1 0 470.662 3.224 20 10 JGCDRO CN(Cc1ccccc1O)c1nnc(-c2ccc(Cl)nc2)n1CC1([NH+](C)C)CCOCC1 ZINC001298364329 1064220362 /nfs/dbraw/zinc/22/03/62/1064220362.db2.gz ZDGQWJGOOCZMFV-UHFFFAOYSA-N 1 0 456.978 3.446 20 10 JGCDRO CC[N@H+](C)Cc1cccc(CNC(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)c1 ZINC000747213456 1066567420 /nfs/dbraw/zinc/56/74/20/1066567420.db2.gz FNYPIVVBAJUXMM-UHFFFAOYSA-N 1 0 498.561 3.483 20 10 JGCDRO Cc1nc(Cc2nnc(N(C)Cc3ccc(N4CCOCC4)cc3)n2CC[N@@H+](C)C(C)C)cs1 ZINC001304653507 1067721515 /nfs/dbraw/zinc/72/15/15/1067721515.db2.gz VMJCQXFQWULYML-UHFFFAOYSA-N 1 0 483.686 3.447 20 10 JGCDRO Cc1ccc(-n2cnnc2SCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1C ZINC001304769693 1067860256 /nfs/dbraw/zinc/86/02/56/1067860256.db2.gz XNGPZYBAFPSLIT-QFIPXVFZSA-N 1 0 452.628 3.461 20 10 JGCDRO C[C@@H]1C[NH+](C(C)(C)Cn2c([C@@H]3CCCOC3)nnc2N(C)Cc2ccccc2O)C[C@@H](C)O1 ZINC001305112369 1068186146 /nfs/dbraw/zinc/18/61/46/1068186146.db2.gz LBIIHGIDGSBDRG-SFHLNBCPSA-N 1 0 457.619 3.402 20 10 JGCDRO C[C@@H](Cn1c(C(=O)Nc2ccccn2)nnc1N(C)Cc1ccccc1O)C[NH+]1CCCCC1 ZINC001303752093 1068312784 /nfs/dbraw/zinc/31/27/84/1068312784.db2.gz OWJOJZNSUQUCMU-LJQANCHMSA-N 1 0 463.586 3.389 20 10 JGCDRO CC[C@@H](C)c1nnc(N(C)Cc2ccc(N3CCOCC3)cc2)n1CC1(O)CC[NH+](C(C)C)CC1 ZINC001305381530 1068633046 /nfs/dbraw/zinc/63/30/46/1068633046.db2.gz JHIBXIIOURHYBV-JOCHJYFZSA-N 1 0 484.689 3.500 20 10 JGCDRO CC[C@@H](C)c1nnc(N2CCN(c3ccc(OC)c(F)c3)CC2)n1C[C@@H](C)C[NH+]1CCOCC1 ZINC001305527989 1068781876 /nfs/dbraw/zinc/78/18/76/1068781876.db2.gz RKAOOEMVXUPQMV-VQTJNVASSA-N 1 0 474.625 3.234 20 10 JGCDRO CC[C@H](C)[N@H+](C)CCn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CCO[C@H](C(=O)NC)C1 ZINC001305605832 1068872416 /nfs/dbraw/zinc/87/24/16/1068872416.db2.gz GDABGDAZOSKASA-CYFREDJKSA-N 1 0 493.656 3.034 20 10 JGCDRO CCC(CC)NC(=O)c1nnc(N2CC[N@H+](CC)[C@@H](C)C2)n1Cc1ccc(N2CCSCC2)cc1 ZINC001305785678 1069286715 /nfs/dbraw/zinc/28/67/15/1069286715.db2.gz JIWZTWOEZMZMQS-FQEVSTJZSA-N 1 0 499.729 3.328 20 10 JGCDRO COCC[N@@H+]1CCN(c2nnc(-c3ccc(C)o3)n2Cc2ccc(N(C)C)cc2C)C[C@@H]1C ZINC001301887078 1066899685 /nfs/dbraw/zinc/89/96/85/1066899685.db2.gz FEGOHONCZNXMFI-IBGZPJMESA-N 1 0 452.603 3.426 20 10 JGCDRO C[C@@H]1C[C@@H](C)C[NH+](C(C)(C)Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)Cc2ccccc2O)C1 ZINC001304912976 1067957320 /nfs/dbraw/zinc/95/73/20/1067957320.db2.gz RZMCJZLBCBZSCQ-SFHLNBCPSA-N 1 0 489.686 3.279 20 10 JGCDRO CC[C@H](C)c1nnc(N2CCN(C(=O)C[NH+](CC)CC)CC2)n1Cc1ccc(N(C)C)c(F)c1 ZINC001305516323 1068764616 /nfs/dbraw/zinc/76/46/16/1068764616.db2.gz YWGCQIBNCNYKFE-IBGZPJMESA-N 1 0 473.641 3.035 20 10 JGCDRO COCC[N@H+](C)CCN1C[C@H](NC(=O)c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)CC1=O ZINC001298846988 1064650253 /nfs/dbraw/zinc/65/02/53/1064650253.db2.gz MWPSKTUDUYSBKP-JOCHJYFZSA-N 1 0 454.615 3.126 20 10 JGCDRO COC[C@@H]1CCO[C@@H]1c1nnc(N(C)Cc2ccc(N3CCCC3)cc2)n1C[C@@H](C)[NH+](C)C ZINC001302249693 1066784553 /nfs/dbraw/zinc/78/45/53/1066784553.db2.gz GHFAFPWRFPJSSV-NWSQWKLXSA-N 1 0 456.635 3.189 20 10 JGCDRO Cc1cc(-c2nnc(N(C)CCCS(C)(=O)=O)n2CC[NH+]2CCCC2)c(C)n1-c1ccccc1 ZINC001304191780 1067241718 /nfs/dbraw/zinc/24/17/18/1067241718.db2.gz FQBMQBALLVHQSB-UHFFFAOYSA-N 1 0 484.670 3.319 20 10 JGCDRO Cc1cc(-c2nnc(N3CCS(=O)(=O)CC3)n2CC(C)(C)C[NH+](C)C)c(C)n1-c1ccccc1 ZINC001304196852 1067246457 /nfs/dbraw/zinc/24/64/57/1067246457.db2.gz OKJCQKHZLXRQIU-UHFFFAOYSA-N 1 0 484.670 3.175 20 10 JGCDRO CC(C)[NH+]1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCCSc2nccs2)CC1 ZINC001303310934 1067839404 /nfs/dbraw/zinc/83/94/04/1067839404.db2.gz NODYJNGIEVGHPQ-UHFFFAOYSA-N 1 0 472.644 3.095 20 10 JGCDRO C[C@@H]1C[NH+](C(C)(C)Cn2c([C@H]3CCCOC3)nnc2N(C)Cc2ccccc2O)C[C@@H](C)O1 ZINC001305112368 1068185923 /nfs/dbraw/zinc/18/59/23/1068185923.db2.gz LBIIHGIDGSBDRG-SBHAEUEKSA-N 1 0 457.619 3.402 20 10 JGCDRO CC[C@@H](C)c1nnc(N2CCN(C(=O)C[NH+](CC)CC)CC2)n1Cc1ccc(N(C)C)c(F)c1 ZINC001305516325 1068764407 /nfs/dbraw/zinc/76/44/07/1068764407.db2.gz YWGCQIBNCNYKFE-LJQANCHMSA-N 1 0 473.641 3.035 20 10 JGCDRO CC[C@H](C)c1nnc(N2CCN(c3ccc(OC)c(F)c3)CC2)n1C[C@H](C)C[NH+]1CCOCC1 ZINC001305527988 1068781660 /nfs/dbraw/zinc/78/16/60/1068781660.db2.gz RKAOOEMVXUPQMV-UXHICEINSA-N 1 0 474.625 3.234 20 10 JGCDRO CC[C@@H](C)c1nnc(N2CCN(C[C@H]3C[N@@H+](C(C)C)CCO3)CC2)n1Cc1ccc(N(C)C)cc1C ZINC001305542825 1068816105 /nfs/dbraw/zinc/81/61/05/1068816105.db2.gz FPYFKXSDSIVUTH-GJZUVCINSA-N 1 0 497.732 3.446 20 10 JGCDRO CC[C@@H](C)[N@H+](C)CCn1c([C@@H]2CCCOC2)nnc1N1CCN(c2ccc(OC)c(F)c2)CC1 ZINC001305613801 1068890022 /nfs/dbraw/zinc/89/00/22/1068890022.db2.gz HZNQIZBUVRKROG-WOJBJXKFSA-N 1 0 474.625 3.377 20 10 JGCDRO COCCO[C@@H](C)c1nnc(N2CC[C@H]([NH+]3CCCCC3)C2)n1Cc1ccc(N(C)C)c(F)c1 ZINC001302023255 1066377850 /nfs/dbraw/zinc/37/78/50/1066377850.db2.gz FBEXPSIOMRWXCZ-FPOVZHCZSA-N 1 0 474.625 3.320 20 10 JGCDRO COCC[N@@H+]1CCN(c2nnc(C(C)C)n2Cc2ccc(N3CCSCC3)cc2)C[C@@H]1C ZINC001301874454 1066874945 /nfs/dbraw/zinc/87/49/45/1066874945.db2.gz JCJYCQMHYBFDRG-FQEVSTJZSA-N 1 0 458.676 3.160 20 10 JGCDRO Cc1cc(-c2nnc(N(C)[C@@H](C)CC(N)=O)n2C[C@H](C2CC2)[NH+](C)C)c(C)n1-c1ccccc1 ZINC001304188884 1067238647 /nfs/dbraw/zinc/23/86/47/1067238647.db2.gz KDKMMVQAGOHQRQ-GAJHUEQPSA-N 1 0 463.630 3.393 20 10 JGCDRO CC(C)Cc1nnc(N2CC[N@@H+](C3CCOCC3)C[C@H]2C)n1Cc1ccc(N(C)C)c(F)c1 ZINC001302957633 1067529435 /nfs/dbraw/zinc/52/94/35/1067529435.db2.gz ROVQTFPQGQSFSC-LJQANCHMSA-N 1 0 458.626 3.420 20 10 JGCDRO COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)Cn1c2ccccc2c2c1CC[N@H+](C(C)C)C2 ZINC001303687552 1068224659 /nfs/dbraw/zinc/22/46/59/1068224659.db2.gz CSHJTJBJTSUGBS-QFIPXVFZSA-N 1 0 451.542 3.447 20 10 JGCDRO CC[C@@H](C)c1nnc(N2CCCN(c3ccc(OC)cc3)CC2)n1C[C@@H](C)C[NH+]1CCOCC1 ZINC001305504752 1068740305 /nfs/dbraw/zinc/74/03/05/1068740305.db2.gz KSWMKBBSIZZITK-FCHUYYIVSA-N 1 0 470.662 3.485 20 10 JGCDRO CC[C@H](C)c1nnc(N2CCCN(c3ccc(OC)cc3)CC2)n1C[C@@H](C)C[NH+]1CCOCC1 ZINC001305504754 1068740333 /nfs/dbraw/zinc/74/03/33/1068740333.db2.gz KSWMKBBSIZZITK-VXKWHMMOSA-N 1 0 470.662 3.485 20 10 JGCDRO CC[C@H](C)[N@H+](C)CCn1c([C@@H]2CCCOC2)nnc1N1CCN(c2ccc(OC)c(F)c2)CC1 ZINC001305613798 1068889733 /nfs/dbraw/zinc/88/97/33/1068889733.db2.gz HZNQIZBUVRKROG-VQTJNVASSA-N 1 0 474.625 3.377 20 10 JGCDRO CCC(CC)NC(=O)c1nnc(N2CC[N@H+](CC)[C@H](C)C2)n1Cc1ccc(N2CCSCC2)cc1 ZINC001305785679 1069287087 /nfs/dbraw/zinc/28/70/87/1069287087.db2.gz JIWZTWOEZMZMQS-HXUWFJFHSA-N 1 0 499.729 3.328 20 10 JGCDRO CN(Cc1ccccc1O)c1nnc(-c2cc(Br)c[nH]2)n1CC1([NH+](C)C)CCOCC1 ZINC001298358426 1064218291 /nfs/dbraw/zinc/21/82/91/1064218291.db2.gz CYMFWBAUXGRQKM-UHFFFAOYSA-N 1 0 489.418 3.489 20 10 JGCDRO CN(Cc1ccccc1O)c1nnc(CN2CCCC2=O)n1C[C@@H](C1CCCCC1)[NH+](C)C ZINC001298365077 1064221242 /nfs/dbraw/zinc/22/12/42/1064221242.db2.gz OBISLLIQPURBSQ-NRFANRHFSA-N 1 0 454.619 3.253 20 10 JGCDRO CNC(=O)[C@H](C)CN(C)c1nnc(-c2cc(C)n(-c3ccccc3)c2C)n1C[C@H](C)[NH+](C)C ZINC001298956085 1064747944 /nfs/dbraw/zinc/74/79/44/1064747944.db2.gz LQJSWYHCUYNPNA-MJGOQNOKSA-N 1 0 451.619 3.121 20 10 JGCDRO CNC(=O)[C@H](C)CN(C)c1nnc(-c2cc(C)n(-c3ccccc3)c2C)n1C[C@@H](C)[NH+](C)C ZINC001298956084 1064747955 /nfs/dbraw/zinc/74/79/55/1064747955.db2.gz LQJSWYHCUYNPNA-IEBWSBKVSA-N 1 0 451.619 3.121 20 10 JGCDRO COCCO[C@@H](C)c1nnc(N2CC[NH+](C(C)C)CC2)n1Cc1ccc(N2CCSCC2)cc1 ZINC001302080193 1066496036 /nfs/dbraw/zinc/49/60/36/1066496036.db2.gz OZGUUIFDAQHMOW-NRFANRHFSA-N 1 0 488.702 3.134 20 10 JGCDRO COCC[N@H+](C)CCn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CC[C@@H](C)[C@@H](O)C1 ZINC001301722110 1066629574 /nfs/dbraw/zinc/62/95/74/1066629574.db2.gz NVYGKMRCRSRWHU-DVECYGJZSA-N 1 0 466.630 3.138 20 10 JGCDRO Cc1cc(-c2nnc(N3CCC([NH2+]C(C)C)CC3)n2CCS(C)(=O)=O)c(C)n1-c1ccccc1 ZINC001304196221 1067245958 /nfs/dbraw/zinc/24/59/58/1067245958.db2.gz RVSOWQDWMUWFDD-UHFFFAOYSA-N 1 0 484.670 3.364 20 10 JGCDRO CS(=O)(=O)Nc1ccc(O)c(C(=O)N[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2c2ccccc2)c1 ZINC001304352662 1067393496 /nfs/dbraw/zinc/39/34/96/1067393496.db2.gz PQJWOWAZVQZYHF-XZOQPEGZSA-N 1 0 465.575 3.162 20 10 JGCDRO COc1cccc(-n2ccnc2SCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC001303085001 1067618295 /nfs/dbraw/zinc/61/82/95/1067618295.db2.gz JYMVOSZWAHIRIB-UHFFFAOYSA-N 1 0 451.596 3.041 20 10 JGCDRO C[C@@H]1C[N@H+](C(C)(C)Cn2c([C@@H]3CCCOC3)nnc2N(C)Cc2ccccc2O)C[C@H](C)O1 ZINC001305112370 1068186026 /nfs/dbraw/zinc/18/60/26/1068186026.db2.gz LBIIHGIDGSBDRG-SVFBPWRDSA-N 1 0 457.619 3.402 20 10 JGCDRO CC[C@@H](C)c1nnc(N2CCN(C[C@@H]3C[N@@H+](C(C)C)CCO3)CC2)n1Cc1ccc(N(C)C)cc1C ZINC001305542823 1068815362 /nfs/dbraw/zinc/81/53/62/1068815362.db2.gz FPYFKXSDSIVUTH-ATIYNZHBSA-N 1 0 497.732 3.446 20 10 JGCDRO CC[C@H](C)c1nnc(N2CC[N@H+](CCOC)[C@@H](CC)C2)n1Cc1ccc(N2CCOCC2)cc1 ZINC001305546395 1068825348 /nfs/dbraw/zinc/82/53/48/1068825348.db2.gz SYSWXHVNPUZACK-GMAHTHKFSA-N 1 0 470.662 3.224 20 10 JGCDRO CC[C@@H](C)c1nnc(N2CC[N@H+](CCOC)[C@@H](CC)C2)n1Cc1ccc(N2CCOCC2)cc1 ZINC001305546394 1068825381 /nfs/dbraw/zinc/82/53/81/1068825381.db2.gz SYSWXHVNPUZACK-GGAORHGYSA-N 1 0 470.662 3.224 20 10 JGCDRO CC[C@@H](C)[N@H+](C)CCn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CCO[C@@H](C(=O)NC)C1 ZINC001305605841 1068871960 /nfs/dbraw/zinc/87/19/60/1068871960.db2.gz GDABGDAZOSKASA-NTKDMRAZSA-N 1 0 493.656 3.034 20 10 JGCDRO CC[C@@H](C)[N@H+](C)CCn1c([C@H]2CCCOC2)nnc1N1CCN(c2ccc(OC)c(F)c2)CC1 ZINC001305613795 1068889960 /nfs/dbraw/zinc/88/99/60/1068889960.db2.gz HZNQIZBUVRKROG-UXHICEINSA-N 1 0 474.625 3.377 20 10 JGCDRO COC[C@@H]1CCO[C@@H]1c1nnc(N(C)Cc2ccc(N3CCCC3)cc2)n1C[C@H](C)[NH+](C)C ZINC001302249694 1066784634 /nfs/dbraw/zinc/78/46/34/1066784634.db2.gz GHFAFPWRFPJSSV-RRPUWOKSSA-N 1 0 456.635 3.189 20 10 JGCDRO Cc1cc(-c2nnc(N3CCC[C@H](C(N)=O)C3)n2CC[N@@H+](C)C(C)C)c(C)n1-c1ccccc1 ZINC001304195617 1067245016 /nfs/dbraw/zinc/24/50/16/1067245016.db2.gz NRQLOXLXBFRLOJ-NRFANRHFSA-N 1 0 463.630 3.395 20 10 JGCDRO Cc1cc(N(C)C)ccc1Cn1c(C(=O)NC(C)C)nnc1N1CC[NH+](C2CCCCC2)CC1 ZINC001304236680 1067274995 /nfs/dbraw/zinc/27/49/95/1067274995.db2.gz KBELWWGWRZGDDQ-UHFFFAOYSA-N 1 0 467.662 3.294 20 10 JGCDRO CC(C)[N@H+](C)CCn1c(C2CCN(c3ncccn3)CC2)nnc1N(C)Cc1ccccc1O ZINC001303275614 1067803555 /nfs/dbraw/zinc/80/35/55/1067803555.db2.gz FGRHPYSELMISSG-UHFFFAOYSA-N 1 0 464.618 3.134 20 10 JGCDRO CCC(CC)NC(=O)c1nnc(N2C[C@H](C)[N@H+](CC)C[C@H]2C)n1Cc1ccc(N(C)C)c(F)c1 ZINC001305744029 1069181862 /nfs/dbraw/zinc/18/18/62/1069181862.db2.gz ZOIQOIYLBLBFNH-ZWKOTPCHSA-N 1 0 473.641 3.369 20 10 JGCDRO CCC(CC)NC(=O)c1nnc(N2C[C@H](C)[N@H+](CC)C[C@@H]2C)n1Cc1ccc(N(C)C)c(F)c1 ZINC001305744024 1069181935 /nfs/dbraw/zinc/18/19/35/1069181935.db2.gz ZOIQOIYLBLBFNH-ROUUACIJSA-N 1 0 473.641 3.369 20 10 JGCDRO CN1CCc2nc(Cl)nc(N(Cc3cccnc3)c3ccc4nc(C5CC[NH2+]CC5)nn4c3)c2C1 ZINC001164632157 719138370 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