smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN(c2cccc(N3C[C@@H]4CCCO[C@@H]4[C@@H](NC(=O)c4cnccn4)C3)n2)CC1 ZINC001164716739 720054246 /nfs/dbraw/zinc/05/42/46/720054246.db2.gz WXEOQBWGPASBGT-JLMWRMLUSA-N 0 1 437.548 1.037 20 0 IDADMN CN1CCN(c2cccc(N3C[C@@H](NC(=O)c4cnccn4)[C@H]4OCCC[C@H]4C3)n2)CC1 ZINC001164716741 720054757 /nfs/dbraw/zinc/05/47/57/720054757.db2.gz WXEOQBWGPASBGT-KPLVRAHFSA-N 0 1 437.548 1.037 20 0 IDADMN Cn1nnc2c1CCN(c1nc[n-]c3nc(=S)sc1-3)[C@H]2COCC[NH+]1CCCC1 ZINC001164714513 720194313 /nfs/dbraw/zinc/19/43/13/720194313.db2.gz GCCMFMHVYOPCDD-ZDUSSCGKSA-N 0 1 432.579 1.720 20 0 IDADMN Cc1nc(CO[C@@H]2CN(c3ccc(N4CCN(C)CC4)nn3)[C@@H]3CCCO[C@H]23)cs1 ZINC001164821085 720386833 /nfs/dbraw/zinc/38/68/33/720386833.db2.gz DQSNIILBUOVOAB-OPYAIIAOSA-N 0 1 430.578 1.946 20 0 IDADMN Cc1cc(N2CCCC2)nc(N2Cc3ncn(C)c3[C@@H](COCCN3CCOCC3)C2)n1 ZINC001164825579 720427667 /nfs/dbraw/zinc/42/76/67/720427667.db2.gz OAKGRRKJPHGODY-LJQANCHMSA-N 0 1 441.580 1.571 20 0 IDADMN Cc1cc(N2CCCC2)nc(N2Cc3ncn(C)c3[C@H](COCCN3CCOCC3)C2)n1 ZINC001164825577 720428060 /nfs/dbraw/zinc/42/80/60/720428060.db2.gz OAKGRRKJPHGODY-IBGZPJMESA-N 0 1 441.580 1.571 20 0 IDADMN Cn1cnc2c1[C@H](COCCN1CCOCC1)CN(c1cc(Cl)nc3[nH]cnc31)C2 ZINC001164822016 720448605 /nfs/dbraw/zinc/44/86/05/720448605.db2.gz BTDWEOZFYGNUPV-AWEZNQCLSA-N 0 1 431.928 1.797 20 0 IDADMN COc1nc(N2CC[C@H]3[C@H]2CCN3Cc2cccnc2)nc(N2CCn3ccnc3C2)n1 ZINC001164732398 720470921 /nfs/dbraw/zinc/47/09/21/720470921.db2.gz ZVVJHMCNQCLFQX-ZWKOTPCHSA-N 0 1 433.520 1.345 20 0 IDADMN CCOC(=O)c1cnc([S@](C)=O)nc1N1CCc2ncc(CN3CCCC3)n2CC1 ZINC001164737002 720578132 /nfs/dbraw/zinc/57/81/32/720578132.db2.gz YBEVKQPZCQFJBW-PMERELPUSA-N 0 1 432.550 1.246 20 0 IDADMN CC(C)N1Cc2c(nc(Cl)nc2N2CCN3C[C@@H](Oc4cncnc4)C[C@H]3C2)C1=O ZINC001164744620 720747076 /nfs/dbraw/zinc/74/70/76/720747076.db2.gz RRKHVSXRSOHYQQ-KBPBESRZSA-N 0 1 429.912 1.626 20 0 IDADMN O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[N@@H+]2C[C@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164749302 720805758 /nfs/dbraw/zinc/80/57/58/720805758.db2.gz UDSOAKLEFOVDRU-GHMZBOCLSA-N 0 1 426.811 1.505 20 0 IDADMN O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[N@H+]2C[C@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164749302 720805761 /nfs/dbraw/zinc/80/57/61/720805761.db2.gz UDSOAKLEFOVDRU-GHMZBOCLSA-N 0 1 426.811 1.505 20 0 IDADMN O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[N@@H+]2C[C@@H](Oc3cncnc3)C[C@H]2C1 ZINC001164749305 720805895 /nfs/dbraw/zinc/80/58/95/720805895.db2.gz UDSOAKLEFOVDRU-QWRGUYRKSA-N 0 1 426.811 1.505 20 0 IDADMN O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[N@H+]2C[C@@H](Oc3cncnc3)C[C@H]2C1 ZINC001164749305 720805899 /nfs/dbraw/zinc/80/58/99/720805899.db2.gz UDSOAKLEFOVDRU-QWRGUYRKSA-N 0 1 426.811 1.505 20 0 IDADMN CN1CCN(c2ccc(N3CC[C@@]4(C3)C[C@@H](NC(=O)c3ccccc3)CCO4)nn2)CC1 ZINC001164857714 720897258 /nfs/dbraw/zinc/89/72/58/720897258.db2.gz JEQOOFNKUSRGFS-RDPSFJRHSA-N 0 1 436.560 1.786 20 0 IDADMN CC(C)N(C)Cc1cnc2n1CCN(c1ncccc1S(=O)(=O)N1CCOCC1)[C@H]2C ZINC001164864203 720980548 /nfs/dbraw/zinc/98/05/48/720980548.db2.gz ZMDIXUNMQCWOJX-KRWDZBQOSA-N 0 1 448.593 1.720 20 0 IDADMN O=S(=O)(c1cccnc1N1CCN2C[C@@H](OCc3cccnc3)C[C@H]2C1)N1CCCC1 ZINC001164867721 721114835 /nfs/dbraw/zinc/11/48/35/721114835.db2.gz ZTDDTNYZVKMVCB-PMACEKPBSA-N 0 1 443.573 1.741 20 0 IDADMN COC(=O)C1CCN(c2nccnc2N2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@@H]3C2)CC1 ZINC001164772899 721164369 /nfs/dbraw/zinc/16/43/69/721164369.db2.gz VYBQHZDPRDLOHP-VQTJNVASSA-N 0 1 439.564 1.558 20 0 IDADMN Cn1cc(CN2CC[C@H]3CN(c4ccc(C(=O)NC5CCOCC5)nn4)C[C@H]3C2)cn1 ZINC001164769285 721221691 /nfs/dbraw/zinc/22/16/91/721221691.db2.gz LXJLGQMBWMXLSC-ZWKOTPCHSA-N 0 1 425.537 1.077 20 0 IDADMN CCOC(=O)/C=C\c1cccnc1N1CCC2(CC1)COCCN(CC(=O)N(C)C)C2 ZINC001164874097 721262564 /nfs/dbraw/zinc/26/25/64/721262564.db2.gz IZCCPIFFWSVGNG-FPLPWBNLSA-N 0 1 430.549 1.665 20 0 IDADMN COCCn1ccc2c1ncnc2N1CCC2(CC1)COCCN(CC(=O)N(C)C)C2 ZINC001164875643 721276223 /nfs/dbraw/zinc/27/62/23/721276223.db2.gz YITUSHKWSUQORQ-UHFFFAOYSA-N 0 1 430.553 1.085 20 0 IDADMN CN(C)C(=O)CN1CCOCC2(CCN(c3nccc(C(=O)OC(C)(C)C)n3)CC2)C1 ZINC001164873541 721277514 /nfs/dbraw/zinc/27/75/14/721277514.db2.gz OCPORXOZUBQXEP-UHFFFAOYSA-N 0 1 433.553 1.439 20 0 IDADMN CN(C)C(=O)CN1CCOCC2(CCN(C(F)(F)COc3cncc(Cl)n3)CC2)C1 ZINC001164878615 721286329 /nfs/dbraw/zinc/28/63/29/721286329.db2.gz RODHUQGDOOKAAD-UHFFFAOYSA-N 0 1 447.914 1.604 20 0 IDADMN CN(C)C(=O)CN1CCOCC2(CCN(C(F)(F)Oc3cnc(Cl)cn3)CC2)C1 ZINC001164878605 721292842 /nfs/dbraw/zinc/29/28/42/721292842.db2.gz RLLMOVVSKFYTGE-UHFFFAOYSA-N 0 1 433.887 1.562 20 0 IDADMN CN1CCN(c2ccc(N3CCC4(C[C@@H](Oc5ncccc5F)CO4)CC3)nn2)CC1 ZINC001164779593 721325253 /nfs/dbraw/zinc/32/52/53/721325253.db2.gz ZKRLTGVHYGEYGA-QGZVFWFLSA-N 0 1 428.512 1.969 20 0 IDADMN CN1CCN(c2ccc(N3C[C@@H]4CCCO[C@@H]4[C@@H](NC(=O)c4cccnc4)C3)nn2)CC1 ZINC001164781334 721378257 /nfs/dbraw/zinc/37/82/57/721378257.db2.gz JJDWKNVQUSWCNZ-IPJJNNNSSA-N 0 1 437.548 1.037 20 0 IDADMN CON(C)C(=O)c1cc(C)cnc1N1CC[C@]2(C1)CCC[C@H](CN1CCN(C)CC1)O2 ZINC001164898441 721427060 /nfs/dbraw/zinc/42/70/60/721427060.db2.gz VYZQVIHJYSWEAL-XXBNENTESA-N 0 1 431.581 1.789 20 0 IDADMN CN1CCN(C[C@H]2CCC[C@]3(CCN(c4nnc(Cl)c5c4N(C)CCO5)C3)O2)CC1 ZINC001164896045 721429112 /nfs/dbraw/zinc/42/91/12/721429112.db2.gz QJDIZKPMDHCOHG-IIBYNOLFSA-N 0 1 436.988 1.724 20 0 IDADMN CN1CCN(C[C@H]2CCC[C@]3(CCN(c4ccc(S(=O)(=O)NC5CC5)cn4)C3)O2)CC1 ZINC001164898000 721436363 /nfs/dbraw/zinc/43/63/63/721436363.db2.gz VKNYITHHHDRFSL-DENIHFKCSA-N 0 1 449.621 1.288 20 0 IDADMN CN1CCN(C[C@H]2CCC[C@@]3(CCN(c4ccc(S(=O)(=O)NC5CC5)cn4)C3)O2)CC1 ZINC001164898002 721436518 /nfs/dbraw/zinc/43/65/18/721436518.db2.gz VKNYITHHHDRFSL-KNQAVFIVSA-N 0 1 449.621 1.288 20 0 IDADMN CN1CCN(C[C@@H]2CCC[C@@]3(CCN(c4ccc(C(=O)NC5CCCC5)nn4)C3)O2)CC1 ZINC001164899331 721441929 /nfs/dbraw/zinc/44/19/29/721441929.db2.gz YGYQJSONFFSLPF-RDPSFJRHSA-N 0 1 442.608 1.914 20 0 IDADMN CN1CCN(C[C@H]2CCC[C@@]3(CCN(c4nc(Cl)ccc4S(N)(=O)=O)C3)O2)CC1 ZINC001164899936 721443438 /nfs/dbraw/zinc/44/34/38/721443438.db2.gz ZOYPDYQMQDLERR-BEFAXECRSA-N 0 1 444.001 1.148 20 0 IDADMN COCCOC(=O)c1ccnc(N2CC[C@@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)c1 ZINC001164894347 721446325 /nfs/dbraw/zinc/44/63/25/721446325.db2.gz LUQQIUKWQVLQBH-NZQKXSOJSA-N 0 1 432.565 1.650 20 0 IDADMN COCCOC(=O)c1ccnc(N2CC[C@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)c1 ZINC001164894356 721446474 /nfs/dbraw/zinc/44/64/74/721446474.db2.gz LUQQIUKWQVLQBH-REWPJTCUSA-N 0 1 432.565 1.650 20 0 IDADMN CN1CCN(c2ccc(N3Cc4nccn4C[C@@H](COCc4ccccn4)C3)nn2)CC1 ZINC001164891667 721468792 /nfs/dbraw/zinc/46/87/92/721468792.db2.gz NGFHMDRMJZGGMK-LJQANCHMSA-N 0 1 434.548 1.673 20 0 IDADMN CN1CCN(c2ccc(N3Cc4nccn4C[C@H](COCc4ccccn4)C3)nn2)CC1 ZINC001164891664 721468931 /nfs/dbraw/zinc/46/89/31/721468931.db2.gz NGFHMDRMJZGGMK-IBGZPJMESA-N 0 1 434.548 1.673 20 0 IDADMN CN1CCN(Cc2cn3c(n2)CN(c2cc(-c4cc5c([nH]4)CCNC5=O)ccn2)CC3)CC1 ZINC001164794478 721513071 /nfs/dbraw/zinc/51/30/71/721513071.db2.gz QRYLHBRYBKZIHA-UHFFFAOYSA-N 0 1 446.559 1.327 20 0 IDADMN CCOC(=O)c1cc2cccnc2nc1N1CCn2cc(CN3CCN(C)CC3)nc2C1 ZINC001164794058 721513173 /nfs/dbraw/zinc/51/31/73/721513173.db2.gz DDQBHFYCKWUTOW-UHFFFAOYSA-N 0 1 435.532 1.771 20 0 IDADMN CN(Cc1cccnc1)[C@@H]1CN(c2ccc(CN3C(=O)CCC3=O)cn2)[C@@H]2CCCO[C@@H]12 ZINC001164806779 721566191 /nfs/dbraw/zinc/56/61/91/721566191.db2.gz RRCBRQDGDVAXBQ-YOSAUDMPSA-N 0 1 435.528 1.994 20 0 IDADMN CCOC(=O)c1nc2ccn(C)c2c(N2CCCC23CCN(CC(=O)N(C)C)CC3)n1 ZINC001165009602 721743210 /nfs/dbraw/zinc/74/32/10/721743210.db2.gz GSOOHLJOASWYEI-UHFFFAOYSA-N 0 1 428.537 1.668 20 0 IDADMN Cc1nc(CN2CCOC[C@@]3(CN(c4n[nH]c(Cl)c5ncnc4-5)CCO3)C2)cs1 ZINC001164923544 721829635 /nfs/dbraw/zinc/82/96/35/721829635.db2.gz SDWQWQMPOZZSLK-SFHVURJKSA-N 0 1 435.941 1.879 20 0 IDADMN CCOC(=O)c1cc2ccc(N3CCN(Cc4nc(OC)cc(OC)n4)CC3)nc2[nH]1 ZINC001165028430 721849111 /nfs/dbraw/zinc/84/91/11/721849111.db2.gz BSJLESPCCBUCGN-UHFFFAOYSA-N 0 1 426.477 1.869 20 0 IDADMN CC(C)C(=O)N1CCN(c2cccc(N3CCN(C)CC3)n2)C[C@@]2(CCCC(=O)N2)C1 ZINC001164976763 722088322 /nfs/dbraw/zinc/08/83/22/722088322.db2.gz WOQLWOIYGCYEID-QHCPKHFHSA-N 0 1 428.581 1.177 20 0 IDADMN Clc1nc(N2CCOCC2)nc(N2CC[C@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)n1 ZINC001164978180 722106552 /nfs/dbraw/zinc/10/65/52/722106552.db2.gz FYKOQCLZRRVION-ZWKOTPCHSA-N 0 1 445.955 1.484 20 0 IDADMN CCOC(=O)c1nnc(SC)nc1N1CC[C@H]2CN(Cc3cccnc3)CCO[C@@H]2C1 ZINC001164979792 722108383 /nfs/dbraw/zinc/10/83/83/722108383.db2.gz QDMWYZYUBFCLHJ-DLBZAZTESA-N 0 1 444.561 1.893 20 0 IDADMN CC(=O)[N-]S(=O)(=O)c1ccc(N2CC[C@H]3C[N@@H+](Cc4cccnc4)CCO[C@H]3C2)nc1 ZINC001164984998 722149375 /nfs/dbraw/zinc/14/93/75/722149375.db2.gz YSQQQNSUSNOTOC-ICSRJNTNSA-N 0 1 445.545 1.029 20 0 IDADMN CN1CCN(c2cccc(-n3c([C@@H]4COCCN4)nccc3=NCc3ccco3)n2)CC1 ZINC001164986193 722173093 /nfs/dbraw/zinc/17/30/93/722173093.db2.gz JCUMRWUCFDAVCS-IBGZPJMESA-N 0 1 435.532 1.374 20 0 IDADMN Cc1nc(CN2CCO[C@@H]3CCN(c4ccc(N5CCN(C)CC5)nn4)CC[C@H]32)cs1 ZINC001164983040 722175779 /nfs/dbraw/zinc/17/57/79/722175779.db2.gz BBTJSPGEJRKSAG-WOJBJXKFSA-N 0 1 443.621 1.863 20 0 IDADMN OC[C@]1(NCc2nnnn2CC2CCOCC2)CCc2cc(Br)ccc2C1 ZINC001473641246 1126198184 /nfs/dbraw/zinc/19/81/84/1126198184.db2.gz JURXOVWKSWICQN-IBGZPJMESA-N 0 1 436.354 1.872 20 0 IDADMN CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)CC1 ZINC000006467783 562946797 /nfs/dbraw/zinc/94/67/97/562946797.db2.gz LASJEFQNBBFWDM-UHFFFAOYSA-N 0 1 427.486 1.090 20 0 IDADMN COC(=O)[C@@H]1CNCCN1c1nc(CN2CCOCC2)nc2sc3c(c21)CCCC3 ZINC001164632123 719135596 /nfs/dbraw/zinc/13/55/96/719135596.db2.gz PFECSMXUMXVZCS-HNNXBMFYSA-N 0 1 431.562 1.354 20 0 IDADMN Cn1nnc2c1[C@H](COCc1cccnc1)CN(c1cccc(N3CCN(C)CC3)n1)C2 ZINC001164694700 719835079 /nfs/dbraw/zinc/83/50/79/719835079.db2.gz IOTABAKDYOLIGX-IBGZPJMESA-N 0 1 434.548 1.678 20 0 IDADMN CN1CCN(c2cccc(N3CCO[C@@H]4[C@H](OCC(=O)N5CCCC5)CC[C@H]43)n2)CC1 ZINC001164715227 720084852 /nfs/dbraw/zinc/08/48/52/720084852.db2.gz ZLTBARFCGAWLNQ-PWHSHALESA-N 0 1 429.565 1.209 20 0 IDADMN Cc1nc(CN2C(=O)CC[C@@H]3[C@@H]2CCN3c2ccc(N3CCN(C)CC3)nn2)cs1 ZINC001164816345 720251356 /nfs/dbraw/zinc/25/13/56/720251356.db2.gz IGWHJHFSZARGRZ-MSOLQXFVSA-N 0 1 427.578 1.763 20 0 IDADMN CCOC(=O)c1cc2ccc(N3CCC[C@@]4(C3)COCCN(CC(=O)NC)C4)[nH]c-2n1 ZINC001164721853 720267130 /nfs/dbraw/zinc/26/71/30/720267130.db2.gz MHCGRVWFXLPEDH-JOCHJYFZSA-N 0 1 429.521 1.404 20 0 IDADMN Cc1nc(CO[C@@H]2CN(c3ccc(N4CCN(C)CC4)nn3)[C@H]3CCCO[C@H]23)cs1 ZINC001164821087 720386916 /nfs/dbraw/zinc/38/69/16/720386916.db2.gz DQSNIILBUOVOAB-UEXGIBASSA-N 0 1 430.578 1.946 20 0 IDADMN CCN(C)c1cc(C)nc(N2Cc3ncn(C)c3[C@@H](COCCN3CCOCC3)C2)n1 ZINC001164828051 720427582 /nfs/dbraw/zinc/42/75/82/720427582.db2.gz VWLVNYNTBOFOEW-GOSISDBHSA-N 0 1 429.569 1.427 20 0 IDADMN O=S(=O)(c1cccnc1N1CCc2ncc(CN3CCCC3)n2CC1)N1CCCC1 ZINC001164729608 720573797 /nfs/dbraw/zinc/57/37/97/720573797.db2.gz RPRLYDUOJYZCMW-UHFFFAOYSA-N 0 1 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