smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCn1ccc2c1ncnc2N1CC[C@@]2(C1)CCC[C@H](C[NH+]1CCN(C)CC1)O2 ZINC001164892907 721416636 /nfs/dbraw/zinc/41/66/36/721416636.db2.gz ZDGZLWQEAMGMOT-AUSIDOKSSA-N 1 3 428.581 1.843 20 0 IDADHO COCCn1ccc2c1ncnc2N1CC[C@]2(C1)CCC[C@H](C[NH+]1CCN(C)CC1)O2 ZINC001164892910 721416683 /nfs/dbraw/zinc/41/66/83/721416683.db2.gz ZDGZLWQEAMGMOT-XXBNENTESA-N 1 3 428.581 1.843 20 0 IDADHO [NH3+]C1CCN(c2cccc(N3CCO[C@@]4(C3)COCCN(Cc3cccnc3)C4)n2)CC1 ZINC001164914846 721791780 /nfs/dbraw/zinc/79/17/80/721791780.db2.gz GEZPXXFUAXYXMQ-DEOSSOPVSA-N 1 3 438.576 1.512 20 0 IDADHO c1cncc(CN2CCO[C@@H]3CN(c4ccc(OCC5CC[NH2+]CC5)nn4)CC[C@@H]3C2)c1 ZINC001164985565 722151191 /nfs/dbraw/zinc/15/11/91/722151191.db2.gz ZVWMZHVZKIFKNF-FGZHOGPDSA-N 1 3 438.576 1.977 20 0 IDADHO CN1CCN(c2ncnc3c2CCN(c2cc(OC4CC[NH+](C)CC4)ccn2)CC3)CC1 ZINC001165002690 722239670 /nfs/dbraw/zinc/23/96/70/722239670.db2.gz XHCJRBXHDSTABL-UHFFFAOYSA-N 1 3 437.592 1.702 20 0 IDADHO [NH3+]C1CCN(c2cccc(N3CCO[C@]4(C3)COCCN(Cc3cccnc3)C4)n2)CC1 ZINC001164914847 721791571 /nfs/dbraw/zinc/79/15/71/721791571.db2.gz GEZPXXFUAXYXMQ-XMMPIXPASA-N 1 3 438.576 1.512 20 0 IDADHO [NH3+]C1CCN(c2ccnc(N3CCC4(CC3)COCCN(Cc3ccncc3)C4)n2)CC1 ZINC001164963301 722057793 /nfs/dbraw/zinc/05/77/93/722057793.db2.gz WEORWXUEJFTGOY-UHFFFAOYSA-N 1 3 437.592 1.918 20 0 IDADHO COCCn1ccc2c1ncnc2N1CC[C@@]2(C1)CCC[C@@H](C[NH+]1CCN(C)CC1)O2 ZINC001164892909 721416699 /nfs/dbraw/zinc/41/66/99/721416699.db2.gz ZDGZLWQEAMGMOT-WMZHIEFXSA-N 1 3 428.581 1.843 20 0 IDADHO CN1CCN(C[C@H]2CCC[C@]3(CCN(c4nccc(N5CCC([NH3+])CC5)n4)C3)O2)CC1 ZINC001164892455 721423198 /nfs/dbraw/zinc/42/31/98/721423198.db2.gz YIQQBKRPVWJYBC-NFBKMPQASA-N 1 3 429.613 1.170 20 0 IDADHO CN1CCN(C[C@H]2CCC[C@@]3(CCN(c4nccc(N5CCC([NH3+])CC5)n4)C3)O2)CC1 ZINC001164892460 721423221 /nfs/dbraw/zinc/42/32/21/721423221.db2.gz YIQQBKRPVWJYBC-OFNKIYASSA-N 1 3 429.613 1.170 20 0 IDADHO Cc1nc(N2CCCC2)cc(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)n1 ZINC001164715627 720170329 /nfs/dbraw/zinc/17/03/29/720170329.db2.gz VJVOIBNPLHDEGU-LJQANCHMSA-N 1 3 426.569 1.730 20 0 IDADHO Cc1nc(N2Cc3ncn(C)c3[C@@H](COCCN3CCOCC3)C2)cc(N2CCCC2)[nH+]1 ZINC001164822458 720433227 /nfs/dbraw/zinc/43/32/27/720433227.db2.gz FIUYWANGHKOVGD-LJQANCHMSA-N 1 3 441.580 1.571 20 0 IDADHO Cc1nc(N2CCCC2)cc(N2Cc3ncn(C)c3[C@@H](COCCN3CCOCC3)C2)[nH+]1 ZINC001164822458 720433239 /nfs/dbraw/zinc/43/32/39/720433239.db2.gz FIUYWANGHKOVGD-LJQANCHMSA-N 1 3 441.580 1.571 20 0 IDADHO CN(C)C(=O)CN1CCOCC2(CCN(c3cccc(N4CCC([NH3+])CC4)n3)CC2)C1 ZINC001164872469 721281814 /nfs/dbraw/zinc/28/18/14/721281814.db2.gz DUNYZTULBVOJSR-UHFFFAOYSA-N 1 3 430.597 1.016 20 0 IDADHO Cn1nnc2c1CCN(c1cc(Cl)nc3c1CCNC3)[C@H]2COCC[NH+]1CCCC1 ZINC001164717138 720193605 /nfs/dbraw/zinc/19/36/05/720193605.db2.gz SNZFGSGMCBNJIJ-IBGZPJMESA-N 1 3 431.972 1.725 20 0 IDADHO Cn1nnc2c1CCN(c1cc(Cl)nc3c1CCNC3)[C@@H]2COCC[NH+]1CCCC1 ZINC001164717139 720194089 /nfs/dbraw/zinc/19/40/89/720194089.db2.gz SNZFGSGMCBNJIJ-LJQANCHMSA-N 1 3 431.972 1.725 20 0 IDADHO [NH3+]C1CCN(c2cccc(N3CCC4(CC3)C(=O)NCCN4Cc3ccccc3)n2)CC1 ZINC001164947509 721977229 /nfs/dbraw/zinc/97/72/29/721977229.db2.gz PFVFUQHIYQSESX-UHFFFAOYSA-N 1 3 434.588 1.980 20 0 IDADHO CN1CCN(Cc2cn3c(n2)CN(c2cc(OC4CC[NH+](C)CC4)ccn2)CC3)CC1 ZINC001164795324 721521430 /nfs/dbraw/zinc/52/14/30/721521430.db2.gz MNEQFDUVBLJXMZ-UHFFFAOYSA-N 1 3 425.581 1.519 20 0 IDADHO CCOC(=O)c1cnc2cc(N3CCC4(CC3)COCC[N@H+](CC(=O)N(C)C)C4)[nH]cc1-2 ZINC001164875586 721284277 /nfs/dbraw/zinc/28/42/77/721284277.db2.gz XKQWVGNQWCBVFT-UHFFFAOYSA-N 1 3 443.548 1.747 20 0 IDADHO CCOC(=O)c1cnc2cc(N3CCC4(CC3)COCC[N@@H+](CC(=O)N(C)C)C4)[nH]cc1-2 ZINC001164875586 721284284 /nfs/dbraw/zinc/28/42/84/721284284.db2.gz XKQWVGNQWCBVFT-UHFFFAOYSA-N 1 3 443.548 1.747 20 0 IDADHO CN1CCN(C[C@@H]2CCC[C@]3(CCN(c4nccc(N5CCC([NH3+])CC5)n4)C3)O2)CC1 ZINC001164892458 721423267 /nfs/dbraw/zinc/42/32/67/721423267.db2.gz YIQQBKRPVWJYBC-NZQKXSOJSA-N 1 3 429.613 1.170 20 0 IDADHO CN1CCN(C[C@@H]2CCC[C@@]3(CCN(c4nccc(N5CCC([NH3+])CC5)n4)C3)O2)CC1 ZINC001164892462 721423843 /nfs/dbraw/zinc/42/38/43/721423843.db2.gz YIQQBKRPVWJYBC-REWPJTCUSA-N 1 3 429.613 1.170 20 0 IDADHO Cc1nc(N2CCCC2)cc(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)n1 ZINC001164715625 720170242 /nfs/dbraw/zinc/17/02/42/720170242.db2.gz VJVOIBNPLHDEGU-IBGZPJMESA-N 1 3 426.569 1.730 20 0 IDADHO CN(C)C(=O)C[NH+]1CCC2(CCCN2c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1 ZINC001165011508 721743934 /nfs/dbraw/zinc/74/39/34/721743934.db2.gz YFIBIVMQOSWNDR-UHFFFAOYSA-N 1 3 442.612 1.595 20 0 IDADHO c1cncc(CN2CCO[C@H]3CN(c4ccc(OCC5CC[NH2+]CC5)nn4)CC[C@@H]3C2)c1 ZINC001164985569 722150828 /nfs/dbraw/zinc/15/08/28/722150828.db2.gz ZVWMZHVZKIFKNF-YADHBBJMSA-N 1 3 438.576 1.977 20 0 IDADHO C[NH+](C)CCOCc1ncn2c1CN(c1[nH+]cnc3[n-]cc(S(C)(=O)=O)c31)CCC2 ZINC001165000950 722252296 /nfs/dbraw/zinc/25/22/96/722252296.db2.gz XDFXHQZTIRGDHT-UHFFFAOYSA-N 1 3 433.538 1.046 20 0 IDADHO Cc1nc(N2Cc3ncn(C)c3[C@H](COCCN3CCOCC3)C2)cc(N2CCCC2)[nH+]1 ZINC001164822457 720433630 /nfs/dbraw/zinc/43/36/30/720433630.db2.gz FIUYWANGHKOVGD-IBGZPJMESA-N 1 3 441.580 1.571 20 0 IDADHO Cc1nc(N2CCCC2)cc(N2Cc3ncn(C)c3[C@H](COCCN3CCOCC3)C2)[nH+]1 ZINC001164822457 720433658 /nfs/dbraw/zinc/43/36/58/720433658.db2.gz FIUYWANGHKOVGD-IBGZPJMESA-N 1 3 441.580 1.571 20 0 IDADHO c1cncc(CN2CCO[C@@H]3CN(c4ccc(OCC5CC[NH2+]CC5)nn4)CC[C@H]3C2)c1 ZINC001164985564 722150866 /nfs/dbraw/zinc/15/08/66/722150866.db2.gz ZVWMZHVZKIFKNF-FCHUYYIVSA-N 1 3 438.576 1.977 20 0 IDADHO c1nc2n(c1C[NH+]1CCCC1)CCN(c1nc(N3CCCC3)nc(N3CCCC3)n1)CC2 ZINC001164736984 720580341 /nfs/dbraw/zinc/58/03/41/720580341.db2.gz XLMGVWYSLSRKER-UHFFFAOYSA-N 1 3 437.596 1.927 20 0 IDADHO CN(C)C(=O)CN1CCOCC2(CCN(c3cc(OC4CC[NH+](C)CC4)ccn3)CC2)C1 ZINC001164873856 721291645 /nfs/dbraw/zinc/29/16/45/721291645.db2.gz BZUZXHJXJKXZFB-UHFFFAOYSA-N 1 3 445.608 1.562 20 0 IDADHO COCCn1ccc2c1ncnc2N1CC[C@]2(C1)CCC[C@@H](C[NH+]1CCN(C)CC1)O2 ZINC001164892908 721416493 /nfs/dbraw/zinc/41/64/93/721416493.db2.gz ZDGZLWQEAMGMOT-CVDCTZTESA-N 1 3 428.581 1.843 20 0 IDADHO c1cncc(CN2CCO[C@H]3CN(c4ccc(OCC5CC[NH2+]CC5)nn4)CC[C@H]3C2)c1 ZINC001164985567 722151069 /nfs/dbraw/zinc/15/10/69/722151069.db2.gz ZVWMZHVZKIFKNF-VXKWHMMOSA-N 1 3 438.576 1.977 20 0 IDADHO