smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CC1(CC(=O)N(Cc2ccsc2)[C@@H]2CC23CC[NH2+]CC3)CCCCC1 ZINC000369502472 923377905 /nfs/dbraw/zinc/37/79/05/923377905.db2.gz GJSJPWLMGHTSNM-GOSISDBHSA-N 2 0 375.582 3.518 10 0 GHAERP Cc1c([C@@H](C)[NH2+]C[C@@H]2CC[N@H+](Cc3ccccc3)C2)cnn1-c1ccccn1 ZINC000195136360 888650380 /nfs/dbraw/zinc/65/03/80/888650380.db2.gz NAKHPVYBRLJKLE-NQIIRXRSSA-N 2 0 375.520 3.748 10 0 GHAERP CC[NH+](CC)CCc1cc2c(cc1OC)CC[NH2+][C@@H]2c1cnc2ccccc2n1 ZINC000038805255 205038394 /nfs/dbraw/zinc/03/83/94/205038394.db2.gz ZADWKFHJTWKEAR-DEOSSOPVSA-N 2 0 390.531 3.758 10 0 GHAERP OC1(c2cccnc2)CCC([NH2+][C@@H]2CC[C@H]3C[N@H+](Cc4ccccc4)C[C@H]32)CC1 ZINC000248652834 891451329 /nfs/dbraw/zinc/45/13/29/891451329.db2.gz YLGYMIRPMFTOJT-FWWXRXCWSA-N 2 0 391.559 3.712 10 0 GHAERP Cc1ccc(CNC(=O)[C@H]2CCC[N@@H+](C3CCN(Cc4ccccc4)CC3)C2)o1 ZINC000012710994 570967225 /nfs/dbraw/zinc/96/72/25/570967225.db2.gz RDGDTXPISMLAAV-NRFANRHFSA-N 2 0 395.547 3.581 10 0 GHAERP Cc1cc([C@H](C)[NH2+]C2CC[NH+](C[C@H]3CCOC3)CC2)ccc1Br ZINC000180576775 883081359 /nfs/dbraw/zinc/08/13/59/883081359.db2.gz LVRMIWXYVZEAGO-JKSUJKDBSA-N 2 0 381.358 3.909 10 0 GHAERP CC(C)CC(=O)N1CCC([NH2+][C@@H]2CC[C@H]3C[N@H+](Cc4ccccc4)C[C@H]32)CC1 ZINC000248420203 891434110 /nfs/dbraw/zinc/43/41/10/891434110.db2.gz WJHJQFQHUFFQLB-MDNUFGMLSA-N 2 0 383.580 3.524 10 0 GHAERP O=C1Nc2ccccc2[C@H]1CC[NH2+][C@@H]1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000248743075 891464982 /nfs/dbraw/zinc/46/49/82/891464982.db2.gz ANUKHDANJFUPKS-XWSHUIEDSA-N 2 0 375.516 3.898 10 0 GHAERP c1nc(C2CCCCC2)n2c1C[C@H](c1nc([C@@H]3CN4CCC[C@H]4CO3)no1)CC2 ZINC000329747799 862287033 /nfs/dbraw/zinc/28/70/33/862287033.db2.gz ZPUICDTWBZKXTK-AOIWGVFYSA-N 2 0 397.523 3.580 10 0 GHAERP OCC[NH2+]CCC[NH2+]Cc1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000013732899 570783756 /nfs/dbraw/zinc/78/37/56/570783756.db2.gz UOJQMLXCFOYECR-UHFFFAOYSA-N 2 0 383.319 3.634 10 0 GHAERP C[C@@H]1CCC[C@H]([NH+]2CCC([NH2+]C[C@H]3CC[C@@H](c4nc(C5CC5)no4)O3)CC2)C1 ZINC000329195077 861125558 /nfs/dbraw/zinc/12/55/58/861125558.db2.gz UAJRMZULBOTVBE-NMLACTOBSA-N 2 0 388.556 3.800 10 0 GHAERP CC[NH2+][C@H]1C[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)C1(C)C ZINC000067890171 291131589 /nfs/dbraw/zinc/13/15/89/291131589.db2.gz SBCHPMCYMOLTJM-GCJKJVERSA-N 2 0 382.552 3.564 10 0 GHAERP CC[NH+](CC)CCOc1cc2oc(=O)cc(C)c2cc1OCC[NH+](CC)CC ZINC000000538134 203822465 /nfs/dbraw/zinc/82/24/65/203822465.db2.gz KDZPIXVLPYVHDO-UHFFFAOYSA-N 2 0 390.524 3.543 10 0 in-man GHAERP CCn1ncc(C[N@H+](C)CC2CC[NH+](CCc3ccc(OC)cc3)CC2)c1C ZINC000011879476 204358775 /nfs/dbraw/zinc/35/87/75/204358775.db2.gz XOQLNTLYCLKLRD-UHFFFAOYSA-N 2 0 384.568 3.607 10 0 GHAERP Cn1ncc2c1CCC[C@@H]2[NH+](C)CCCCC[N@@H+](C)[C@H]1CCCc2c1cnn2C ZINC000246255079 890856559 /nfs/dbraw/zinc/85/65/59/890856559.db2.gz KBOFMAYCVUDGCE-SFTDATJTSA-N 2 0 398.599 3.643 10 0 GHAERP C(=C/c1ccc2cc(C3=[NH+]CCN3)[nH]c2c1)\c1cc2ccc(C3=[NH+]CCN3)cc2[nH]1 ZINC000006567627 204185126 /nfs/dbraw/zinc/18/51/26/204185126.db2.gz DOFDYZKOPKAJCI-QHHAFSJGSA-N 2 0 394.482 3.519 10 0 GHAERP C[C@H]([NH2+][C@H]1CCN(Cc2ccccn2)C[C@@H]1C)c1ccc2c(c1)OCCCO2 ZINC000155334493 849505253 /nfs/dbraw/zinc/50/52/53/849505253.db2.gz OBTALCWTGZUIAG-WFXMLNOXSA-N 2 0 381.520 3.804 10 0 GHAERP c1nc(C2CCCCC2)n2c1C[C@H](c1nc([C@@H]3CN4CCC[C@@H]4CO3)no1)CC2 ZINC000329747800 862286569 /nfs/dbraw/zinc/28/65/69/862286569.db2.gz ZPUICDTWBZKXTK-LMMKCTJWSA-N 2 0 397.523 3.580 10 0 GHAERP CC[NH+](CC)Cc1cc([C@@H](C)[NH2+]C2CCN(c3ncccn3)CC2)ccc1OC ZINC000182430991 883203828 /nfs/dbraw/zinc/20/38/28/883203828.db2.gz NVKSSIQMQYUXSF-GOSISDBHSA-N 2 0 397.567 3.647 10 0 GHAERP C[C@H]([NH2+][C@H]1CCN(Cc2ccccn2)C[C@@H]1C)c1cccc(OCC[NH+](C)C)c1 ZINC000126167056 886938565 /nfs/dbraw/zinc/93/85/65/886938565.db2.gz XXBXYGYXFFAGOI-SKPFHBQLSA-N 2 0 396.579 3.583 10 0 GHAERP Cc1c([C@@H](C)[NH2+]C[C@H]2CC[N@H+](Cc3ccccc3)C2)cnn1-c1ccccn1 ZINC000195136382 888649451 /nfs/dbraw/zinc/64/94/51/888649451.db2.gz NAKHPVYBRLJKLE-WIYYLYMNSA-N 2 0 375.520 3.748 10 0 GHAERP C[C@H]([NH2+][C@H]1CCN(Cc2ccccn2)C[C@H]1C)c1ccc2c(c1)OCCCO2 ZINC000155334378 849505605 /nfs/dbraw/zinc/50/56/05/849505605.db2.gz OBTALCWTGZUIAG-LQWHRVPQSA-N 2 0 381.520 3.804 10 0 GHAERP Cn1ncc2c1CCC[C@H]2[NH+](C)CCCCC[N@@H+](C)[C@@H]1CCCc2c1cnn2C ZINC000178493045 882895535 /nfs/dbraw/zinc/89/55/35/882895535.db2.gz KBOFMAYCVUDGCE-NHCUHLMSSA-N 2 0 398.599 3.643 10 0 GHAERP O[C@@H]1CC[N@H+](Cc2ccccc2C[NH2+][C@H]2CC3(CCC3)Oc3ccccc32)C1 ZINC000248443461 891436918 /nfs/dbraw/zinc/43/69/18/891436918.db2.gz LJUQEIOWUUPQSG-IRLDBZIGSA-N 2 0 378.516 3.789 10 0 GHAERP [NH3+][C@H]1CCCO[C@H]1C1CCN(c2cc[nH+]c3cc(C(F)(F)F)ccc32)CC1 ZINC000333717932 902289574 /nfs/dbraw/zinc/28/95/74/902289574.db2.gz UBBCQINMQLLSHQ-LPHOPBHVSA-N 2 0 379.426 3.976 10 0 GHAERP O[C@H](C[NH+]1CCC(C[NH2+][C@@H](c2cccs2)c2ncc[nH]2)CC1)c1ccccc1 ZINC000195028221 888637924 /nfs/dbraw/zinc/63/79/24/888637924.db2.gz ZASOCCMFNMUXOO-CTNGQTDRSA-N 2 0 396.560 3.596 10 0 GHAERP C[C@@H]([NH2+]C/C=C\C[NH2+][C@@H](C)[C@H]1COc2ccccc21)[C@@H]1COc2ccccc21 ZINC000588445595 859517750 /nfs/dbraw/zinc/51/77/50/859517750.db2.gz IUNSNUAWOQZQFR-PDWYEIAWSA-N 2 0 378.516 3.851 10 0 GHAERP C[C@@H]1CC[NH+](CCCCC[N@H+]2CC[C@H](C)[C@@H](n3ccnc3)C2)C[C@@H]1n1ccnc1 ZINC000245575841 888985667 /nfs/dbraw/zinc/98/56/67/888985667.db2.gz HSFZAENLZQVTRG-BJESRGMDSA-N 2 0 398.599 3.716 10 0 GHAERP Cc1ccc(CNC(=O)[C@@H]2CCC[N@@H+](C3CCN(Cc4ccccc4)CC3)C2)o1 ZINC000012710988 570967425 /nfs/dbraw/zinc/96/74/25/570967425.db2.gz RDGDTXPISMLAAV-OAQYLSRUSA-N 2 0 395.547 3.581 10 0 GHAERP Cn1ccnc1CC1CC[NH+](CCc2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000157977483 835170562 /nfs/dbraw/zinc/17/05/62/835170562.db2.gz ICSUDHNUIVYDNR-UHFFFAOYSA-N 2 0 385.899 3.621 10 0 GHAERP C[NH+](C)[C@@H]1CCc2cc(NC(=O)NCC3([NH3+])C4CC5CC(C4)CC3C5)ccc21 ZINC000333339727 844826723 /nfs/dbraw/zinc/82/67/23/844826723.db2.gz PNDKTYRBZOXOER-CGNXVIHXSA-N 2 0 382.552 3.511 10 0 GHAERP COCCc1nc(C)c([C@H](C)[NH2+][C@H]2CCN(Cc3ccccn3)C[C@@H]2C)s1 ZINC000181421283 883178778 /nfs/dbraw/zinc/17/87/78/883178778.db2.gz AJSAYEHUVWSFHG-BXWFABGCSA-N 2 0 388.581 3.597 10 0 GHAERP O=C1Nc2ccccc2[C@@H]1CC[NH2+][C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000248743063 891464115 /nfs/dbraw/zinc/46/41/15/891464115.db2.gz ANUKHDANJFUPKS-IIZPIQPGSA-N 2 0 375.516 3.898 10 0 GHAERP C[C@@H]([NH2+]C/C=C\C[NH2+][C@@H](C)[C@@H]1COc2ccccc21)[C@@H]1COc2ccccc21 ZINC000588445596 859517625 /nfs/dbraw/zinc/51/76/25/859517625.db2.gz IUNSNUAWOQZQFR-QMLNMJETSA-N 2 0 378.516 3.851 10 0 GHAERP CCCOc1c(Br)cc(C[NH2+]CC2CC[NH2+]CC2)cc1OCC ZINC000020968160 570285720 /nfs/dbraw/zinc/28/57/20/570285720.db2.gz YRBYGSUDCLVDFI-UHFFFAOYSA-N 2 0 385.346 3.726 10 0 GHAERP COCCc1nc(C)c([C@H](C)[NH2+][C@@H]2CCN(Cc3ccccn3)C[C@@H]2C)s1 ZINC000181421243 883178919 /nfs/dbraw/zinc/17/89/19/883178919.db2.gz AJSAYEHUVWSFHG-TXPKVOOTSA-N 2 0 388.581 3.597 10 0 GHAERP CC[NH+](CC)C[C@H](O)COc1ccc(C[NH2+]CCCC2CCCC2)cc1OC ZINC000012430342 206895559 /nfs/dbraw/zinc/89/55/59/206895559.db2.gz YUOLFOGIGUVQLE-NRFANRHFSA-N 2 0 392.584 3.837 10 0 GHAERP CN(CC[NH+](C)C)C(=O)c1cccc(OC2CC[NH+](C[C@@H]3CC=CCC3)CC2)c1 ZINC000023145598 207269329 /nfs/dbraw/zinc/26/93/29/207269329.db2.gz AXFPIJOUTHHXAO-HXUWFJFHSA-N 2 0 399.579 3.520 10 0 GHAERP C[C@H]1C[C@@H](N(C)C(=O)NCCCC[NH+]2CCCC2)CC[N@@H+]1Cc1ccccc1 ZINC000156465922 849924087 /nfs/dbraw/zinc/92/40/87/849924087.db2.gz PNWHTVXAMGECCA-UNMCSNQZSA-N 2 0 386.584 3.557 10 0 GHAERP C[C@H]([NH2+][C@H]1CCN(Cc2ccccn2)C[C@H]1C)c1cccc(OCC[NH+](C)C)c1 ZINC000126166840 886939286 /nfs/dbraw/zinc/93/92/86/886939286.db2.gz XXBXYGYXFFAGOI-NMMYMHLASA-N 2 0 396.579 3.583 10 0 GHAERP O=C1Nc2ccccc2[C@@H]1CC[NH2+][C@@H]1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000248743067 891464736 /nfs/dbraw/zinc/46/47/36/891464736.db2.gz ANUKHDANJFUPKS-KEZQHZCBSA-N 2 0 375.516 3.898 10 0 GHAERP Cc1c(C[NH2+]CCC[NH2+]CCO)c2ccccc2n1Cc1ccccc1Cl ZINC000013733286 570783517 /nfs/dbraw/zinc/78/35/17/570783517.db2.gz HLIXVCHEYGDZAY-UHFFFAOYSA-N 2 0 385.939 3.713 10 0 GHAERP O=C(CC[NH+]1CCC(C[NH+]2CCCC2)CC1)Nc1ccccc1Br ZINC000103482394 864034597 /nfs/dbraw/zinc/03/45/97/864034597.db2.gz WGZWPOBJKCXCKQ-UHFFFAOYSA-N 2 0 394.357 3.586 10 0 GHAERP O[C@@H](C[NH+]1CCC(C[NH2+][C@H](c2cccs2)c2ncc[nH]2)CC1)c1ccccc1 ZINC000195028256 888637940 /nfs/dbraw/zinc/63/79/40/888637940.db2.gz ZASOCCMFNMUXOO-PZJWPPBQSA-N 2 0 396.560 3.596 10 0 GHAERP C[C@@H]1C[C@@H](N(C)C(=O)NCCCC[NH+]2CCCC2)CC[N@@H+]1Cc1ccccc1 ZINC000156465785 849923864 /nfs/dbraw/zinc/92/38/64/849923864.db2.gz PNWHTVXAMGECCA-IRLDBZIGSA-N 2 0 386.584 3.557 10 0 GHAERP C[C@@H]1CC[NH+](CCCCC[N@H+]2CC[C@H](C)[C@@H](n3ccnc3)C2)C[C@H]1n1ccnc1 ZINC000245575847 888985255 /nfs/dbraw/zinc/98/52/55/888985255.db2.gz HSFZAENLZQVTRG-MESAYYPLSA-N 2 0 398.599 3.716 10 0 GHAERP COc1ccc2c(c1)[C@H]([NH2+]Cc1ccccc1C[N@@H+]1CCC[C@H]1CO)CCCO2 ZINC000248458541 891438089 /nfs/dbraw/zinc/43/80/89/891438089.db2.gz UVMOBEUJPGNJSF-NZQKXSOJSA-N 2 0 396.531 3.655 10 0 GHAERP Cc1cccc(C[NH2+][C@@H]2CC3(CCN(CC[NH+](C)C)CC3)c3ccccc32)n1 ZINC000096078987 208261773 /nfs/dbraw/zinc/26/17/73/208261773.db2.gz PRTIARYEBBIXMH-HSZRJFAPSA-N 2 0 378.564 3.520 10 0 GHAERP Cc1ccc([C@H](C)CC[N@@H+]2CCOc3ccc(C4(O)CC[NH+](C)CC4)cc3C2)o1 ZINC000299769533 209085159 /nfs/dbraw/zinc/08/51/59/209085159.db2.gz QDWJRALCJCZEKM-GOSISDBHSA-N 2 0 398.547 3.889 10 0 GHAERP Cc1cccc(NC[C@@H]2CC[N@@H+]([C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)C2)[nH+]1 ZINC000246121013 835968874 /nfs/dbraw/zinc/96/88/74/835968874.db2.gz LECCVPLJJWNLMT-OBHWTVQVSA-N 2 0 396.579 3.597 10 0 GHAERP C[C@H]1CCC[C@@H]([NH+]2CCC([NH2+]C[C@H]3CC[C@@H](c4nc(C5CC5)no4)O3)CC2)C1 ZINC000329195079 861126233 /nfs/dbraw/zinc/12/62/33/861126233.db2.gz UAJRMZULBOTVBE-OBZTUIKSSA-N 2 0 388.556 3.800 10 0 GHAERP O=C(CCN1CC[C@H]2[C@@H](CCC[N@@H+]2C2CC2)C1)Nc1ccccc1C(F)(F)F ZINC000246855849 891314700 /nfs/dbraw/zinc/31/47/00/891314700.db2.gz PHKFYVOEICEHQV-KXBFYZLASA-N 2 0 395.469 3.983 10 0 GHAERP O=C(CCN1CC[C@@H]2[C@@H](CCC[N@@H+]2C2CC2)C1)Nc1ccccc1C(F)(F)F ZINC000246855812 891315002 /nfs/dbraw/zinc/31/50/02/891315002.db2.gz PHKFYVOEICEHQV-HNAYVOBHSA-N 2 0 395.469 3.983 10 0 GHAERP COc1cc(C)c([C@H](C)[NH2+][C@@H]2CCN(Cc3ccccn3)C[C@H]2C)cc1OC ZINC000247054146 891340508 /nfs/dbraw/zinc/34/05/08/891340508.db2.gz NLUDFXQGMNUGET-LVCYWYKZSA-N 2 0 383.536 3.968 10 0 GHAERP C[C@H]1C[C@H](N(C)C(=O)NCCCC[NH+]2CCCC2)CC[N@@H+]1Cc1ccccc1 ZINC000156465695 849924067 /nfs/dbraw/zinc/92/40/67/849924067.db2.gz PNWHTVXAMGECCA-RBBKRZOGSA-N 2 0 386.584 3.557 10 0 GHAERP Cc1cccc(NC[C@H]2CC[N@@H+]([C@@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)C2)[nH+]1 ZINC000171652401 853537235 /nfs/dbraw/zinc/53/72/35/853537235.db2.gz LECCVPLJJWNLMT-ZIBZSVMVSA-N 2 0 396.579 3.597 10 0 GHAERP CC(C)CC(=O)N1CCC([NH2+][C@@H]2CC[C@@H]3C[N@H+](Cc4ccccc4)C[C@@H]23)CC1 ZINC000248420204 891434001 /nfs/dbraw/zinc/43/40/01/891434001.db2.gz WJHJQFQHUFFQLB-YMPZKCBVSA-N 2 0 383.580 3.524 10 0 GHAERP C[C@@H]1CC[NH+](CCCCC[N@H+]2CC[C@H](C)[C@H](n3ccnc3)C2)C[C@H]1n1ccnc1 ZINC000245575844 888984986 /nfs/dbraw/zinc/98/49/86/888984986.db2.gz HSFZAENLZQVTRG-KAOXLYBCSA-N 2 0 398.599 3.716 10 0 GHAERP COc1cc(OC)cc([C@@H](O)C[NH2+][C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)c1 ZINC000245728356 889515756 /nfs/dbraw/zinc/51/57/56/889515756.db2.gz PVULUVAMEKFTBL-XARGGIHNSA-N 2 0 396.531 3.522 10 0 GHAERP [NH3+]CC1(CC(=O)N(Cc2ccsc2)[C@H]2CC23CC[NH2+]CC3)CCCCC1 ZINC000369502473 923378374 /nfs/dbraw/zinc/37/83/74/923378374.db2.gz GJSJPWLMGHTSNM-SFHVURJKSA-N 2 0 375.582 3.518 10 0 GHAERP Cc1cc([C@H](C)[NH2+]C2CC[NH+](C[C@@H]3CCOC3)CC2)ccc1Br ZINC000180576732 883081416 /nfs/dbraw/zinc/08/14/16/883081416.db2.gz LVRMIWXYVZEAGO-HOTGVXAUSA-N 2 0 381.358 3.909 10 0 GHAERP CN1CC[NH+]([C@H]2CCCCN(Cc3csc(-c4ccc(F)cc4)n3)C2)CC1 ZINC000182899522 883247659 /nfs/dbraw/zinc/24/76/59/883247659.db2.gz ARRUEQJXXPTCGT-FQEVSTJZSA-N 2 0 388.556 3.551 10 0 GHAERP O[C@@H](C[NH+]1CCC(C[NH2+][C@@H](c2cccs2)c2ncc[nH]2)CC1)c1ccccc1 ZINC000195028232 888637840 /nfs/dbraw/zinc/63/78/40/888637840.db2.gz ZASOCCMFNMUXOO-FPOVZHCZSA-N 2 0 396.560 3.596 10 0 GHAERP Cc1ccccc1C[NH+]1CCC(C[N@H+](C[C@H]2CCCO2)C2CCOCC2)CC1 ZINC000012592637 206917274 /nfs/dbraw/zinc/91/72/74/206917274.db2.gz REZSLIKZPOCDMT-XMMPIXPASA-N 2 0 386.580 3.867 10 0 GHAERP Cc1cccc(NC[C@H]2CC[N@@H+]([C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)C2)[nH+]1 ZINC000246121032 835968757 /nfs/dbraw/zinc/96/87/57/835968757.db2.gz LECCVPLJJWNLMT-RLCONPJJSA-N 2 0 396.579 3.597 10 0 GHAERP COc1cc(OC)cc([C@H](O)C[NH2+][C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)c1 ZINC000245728352 889515433 /nfs/dbraw/zinc/51/54/33/889515433.db2.gz PVULUVAMEKFTBL-OOICKAIWSA-N 2 0 396.531 3.522 10 0 GHAERP CC(C)C(=O)N1CCC([NH2+][C@@H]2CCC[C@H]3C[N@H+](Cc4ccccc4)C[C@H]32)CC1 ZINC000248391866 891422539 /nfs/dbraw/zinc/42/25/39/891422539.db2.gz CLSUCGLIDVPAIT-MDNUFGMLSA-N 2 0 383.580 3.524 10 0 GHAERP C[C@H]([NH2+][C@@H]1CCN(Cc2ccccn2)C[C@@H]1C)c1ccc(OCC[NH+](C)C)cc1 ZINC000248128243 891410335 /nfs/dbraw/zinc/41/03/35/891410335.db2.gz OEBODEYGMKDJGP-MZLICYQSSA-N 2 0 396.579 3.583 10 0 GHAERP OC1(c2cccnc2)CCC([NH2+][C@@H]2CC[C@H]3C[N@H+](Cc4ccccc4)C[C@@H]32)CC1 ZINC000248652844 891451553 /nfs/dbraw/zinc/45/15/53/891451553.db2.gz YLGYMIRPMFTOJT-ZFWLDESHSA-N 2 0 391.559 3.712 10 0 GHAERP CC(C)[NH+]1CCN(CCC[N@@H+]2CCC[C@@H](c3nc(-c4ccccc4)c[nH]3)C2)CC1 ZINC000192768835 884297251 /nfs/dbraw/zinc/29/72/51/884297251.db2.gz PITLNVQCMFZGGC-JOCHJYFZSA-N 2 0 395.595 3.672 10 0 GHAERP O[C@H](C[NH+]1CCC(C[NH2+][C@H](c2cccs2)c2ncc[nH]2)CC1)c1ccccc1 ZINC000195028245 888637859 /nfs/dbraw/zinc/63/78/59/888637859.db2.gz ZASOCCMFNMUXOO-TZIWHRDSSA-N 2 0 396.560 3.596 10 0 GHAERP C[NH+]1CCN(CCCCN2CC[N@@H+](C)CC23CCCCC3)C2(CCCCC2)C1 ZINC000178724469 882915370 /nfs/dbraw/zinc/91/53/70/882915370.db2.gz RJPXCNLLAGQURL-UHFFFAOYSA-N 2 0 390.660 3.667 10 0 GHAERP Cc1n[nH]c(C)c1[C@@H]1CCC[NH+]1C/C=C/C[N@H+]1CCC[C@H]1c1c(C)n[nH]c1C ZINC000245577232 888988159 /nfs/dbraw/zinc/98/81/59/888988159.db2.gz FMBBUPSNPHZVCD-KJBZUCPPSA-N 2 0 382.556 3.897 10 0 GHAERP Cc1cnccc1C[N@H+](C)Cc1cccc(OC[C@@H](O)C[NH+]2CCCCCC2)c1 ZINC000015078945 210153045 /nfs/dbraw/zinc/15/30/45/210153045.db2.gz YWMHGNGXHJPWEC-QHCPKHFHSA-N 2 0 397.563 3.638 10 0 GHAERP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ncc(-c3ccccc3Cl)o2)CC1 ZINC000173682079 882392033 /nfs/dbraw/zinc/39/20/33/882392033.db2.gz SRISUWDODJKSIB-OAHLLOKOSA-N 2 0 377.916 3.520 10 0 GHAERP CC[NH+](CC)Cc1cc([C@H](C)[NH2+]C2CCN(c3ncccn3)CC2)ccc1OC ZINC000182431014 883203115 /nfs/dbraw/zinc/20/31/15/883203115.db2.gz NVKSSIQMQYUXSF-SFHVURJKSA-N 2 0 397.567 3.647 10 0 GHAERP COc1cc(OC)cc([C@@H](O)C[NH2+][C@@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)c1 ZINC000245728348 889515620 /nfs/dbraw/zinc/51/56/20/889515620.db2.gz PVULUVAMEKFTBL-JCUDRXCFSA-N 2 0 396.531 3.522 10 0 GHAERP OCC[NH2+]CCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000013732776 210086349 /nfs/dbraw/zinc/08/63/49/210086349.db2.gz AVFMKHDGBVTTSU-UHFFFAOYSA-N 2 0 383.319 3.634 10 0 GHAERP C[C@H]1CCC[C@H]([NH+]2CCC([NH2+]C[C@H]3CC[C@@H](c4nc(C5CC5)no4)O3)CC2)C1 ZINC000329195080 861125742 /nfs/dbraw/zinc/12/57/42/861125742.db2.gz UAJRMZULBOTVBE-QLIIJSOBSA-N 2 0 388.556 3.800 10 0 GHAERP C[C@H](CC(=O)Nc1cccnc1Cl)[NH2+]C1CC[NH+](CC2CCCC2)CC1 ZINC000178157970 882890414 /nfs/dbraw/zinc/89/04/14/882890414.db2.gz GCMOAAXULGTEKG-OAHLLOKOSA-N 2 0 378.948 3.696 10 0 GHAERP CC1(C)C=C([NH+]2CCN(C3=CC(C)(C)[N+](=O)C(C)(C)C3)CC2)CC(C)(C)N1O ZINC000585087271 570918423 /nfs/dbraw/zinc/91/84/23/570918423.db2.gz ACASAWWWSCNJRR-UHFFFAOYSA-N 2 0 391.580 3.764 10 0 GHAERP C[C@@H](C[NH+]1CCC([NH+]2CCC(C(=O)N3CCCC3)CC2)CC1)c1ccccc1 ZINC000019220909 210230808 /nfs/dbraw/zinc/23/08/08/210230808.db2.gz JWKPVHZPAQTHFI-FQEVSTJZSA-N 2 0 383.580 3.589 10 0 GHAERP Cc1c([C@H](C)[NH2+][C@H]2CCN(Cc3ccccn3)C[C@@H]2C)cnn1-c1ccccn1 ZINC000126143199 886936467 /nfs/dbraw/zinc/93/64/67/886936467.db2.gz XWLPMXGSWKNFQV-SPEDKVCISA-N 2 0 390.535 3.532 10 0 GHAERP COCc1cc([C@H](C)[NH2+][C@@H]2CCN(Cc3ccccn3)C[C@@H]2C)ccc1OC ZINC000247949392 891401662 /nfs/dbraw/zinc/40/16/62/891401662.db2.gz DXEOZDCEIPPDAK-NPPFBWRTSA-N 2 0 383.536 3.798 10 0 GHAERP COCc1cc([C@H](C)[NH2+][C@@H]2CCN(Cc3ccccn3)C[C@H]2C)ccc1OC ZINC000247949388 891402148 /nfs/dbraw/zinc/40/21/48/891402148.db2.gz DXEOZDCEIPPDAK-KGVIQGDOSA-N 2 0 383.536 3.798 10 0 GHAERP OC1(c2cccnc2)CCC([NH2+][C@@H]2CC[C@@H]3C[N@H+](Cc4ccccc4)C[C@@H]23)CC1 ZINC000248652837 891451655 /nfs/dbraw/zinc/45/16/55/891451655.db2.gz YLGYMIRPMFTOJT-ICEPHTHUSA-N 2 0 391.559 3.712 10 0 GHAERP [NH3+][C@H]1CCCO[C@@H]1C1CCN(c2cc[nH+]c3cc(C(F)(F)F)ccc32)CC1 ZINC000333717934 902289182 /nfs/dbraw/zinc/28/91/82/902289182.db2.gz UBBCQINMQLLSHQ-QFBILLFUSA-N 2 0 379.426 3.976 10 0 GHAERP [NH3+][C@@H]1CCCO[C@@H]1C1CCN(c2cc[nH+]c3cc(C(F)(F)F)ccc32)CC1 ZINC000333717936 902289472 /nfs/dbraw/zinc/28/94/72/902289472.db2.gz UBBCQINMQLLSHQ-VQIMIIECSA-N 2 0 379.426 3.976 10 0 GHAERP Cc1c([C@H](C)[NH2+]C[C@H]2CC[N@H+](Cc3ccccc3)C2)cnn1-c1ccccn1 ZINC000195136390 888650519 /nfs/dbraw/zinc/65/05/19/888650519.db2.gz NAKHPVYBRLJKLE-GHTZIAJQSA-N 2 0 375.520 3.748 10 0 GHAERP COc1cc(OC)cc([C@H](O)C[NH2+][C@@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)c1 ZINC000245728343 889516358 /nfs/dbraw/zinc/51/63/58/889516358.db2.gz PVULUVAMEKFTBL-IUBSTNSRSA-N 2 0 396.531 3.522 10 0 GHAERP COc1cc(C)c([C@H](C)[NH2+][C@H]2CCN(Cc3ccccn3)C[C@H]2C)cc1OC ZINC000247054133 891339263 /nfs/dbraw/zinc/33/92/63/891339263.db2.gz NLUDFXQGMNUGET-LQWHRVPQSA-N 2 0 383.536 3.968 10 0 GHAERP CCC[NH+]1CCC(N(C)C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)[C@@H](C)C2)CC1 ZINC000246374061 891082650 /nfs/dbraw/zinc/08/26/50/891082650.db2.gz AKZYFOOZNINZMM-FPOVZHCZSA-N 2 0 386.584 3.555 10 0 GHAERP O=C1Nc2ccccc2[C@H]1CC[NH2+][C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000248743071 891464863 /nfs/dbraw/zinc/46/48/63/891464863.db2.gz ANUKHDANJFUPKS-XAPVIXHLSA-N 2 0 375.516 3.898 10 0 GHAERP CCn1cc(C[N@H+](C)CC2CC[NH+](CCc3ccccc3OC)CC2)c(C)n1 ZINC000012197799 570623468 /nfs/dbraw/zinc/62/34/68/570623468.db2.gz DTMBIGPBDZZDIO-UHFFFAOYSA-N 2 0 384.568 3.607 10 0 GHAERP Cc1cccc(NC[C@@H]2CC[N@@H+]([C@@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)C2)[nH+]1 ZINC000171652398 853536883 /nfs/dbraw/zinc/53/68/83/853536883.db2.gz LECCVPLJJWNLMT-AASMZFQISA-N 2 0 396.579 3.597 10 0 GHAERP Cc1cc([C@@H](C)[NH2+]C2CC[NH+](C[C@H]3CCOC3)CC2)ccc1Br ZINC000180576753 883081264 /nfs/dbraw/zinc/08/12/64/883081264.db2.gz LVRMIWXYVZEAGO-HZPDHXFCSA-N 2 0 381.358 3.909 10 0 GHAERP Cc1cnccc1C[N@H+](C)Cc1cccc(OC[C@H](O)C[NH+]2CCCCCC2)c1 ZINC000015078947 210152121 /nfs/dbraw/zinc/15/21/21/210152121.db2.gz YWMHGNGXHJPWEC-HSZRJFAPSA-N 2 0 397.563 3.638 10 0 GHAERP CC[C@@H](C)CNC(=O)C1CC[NH+](C2CC[NH+](CCCc3ccccc3)CC2)CC1 ZINC000015062187 210146378 /nfs/dbraw/zinc/14/63/78/210146378.db2.gz OOGSRDRSXCMINF-OAQYLSRUSA-N 2 0 399.623 3.958 10 0 GHAERP CC(C)C(=O)N1CCC([NH2+][C@@H]2CCC[C@@H]3C[N@H+](Cc4ccccc4)C[C@H]32)CC1 ZINC000248391868 891422365 /nfs/dbraw/zinc/42/23/65/891422365.db2.gz CLSUCGLIDVPAIT-YMPZKCBVSA-N 2 0 383.580 3.524 10 0 GHAERP O[C@@H]1C[NH2+]CC[C@H]1C[NH2+]Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1 ZINC000072162845 222215168 /nfs/dbraw/zinc/21/51/68/222215168.db2.gz ONSHCLFBGKEQQG-HNAYVOBHSA-N 2 0 380.410 3.558 10 0 GHAERP [NH3+][C@@H]1CCCO[C@H]1C1CCN(c2cc[nH+]c3cc(C(F)(F)F)ccc32)CC1 ZINC000333717929 902289003 /nfs/dbraw/zinc/28/90/03/902289003.db2.gz UBBCQINMQLLSHQ-APWZRJJASA-N 2 0 379.426 3.976 10 0 GHAERP CC(C)[NH+]1CCC(N2CC[N@@H+](C3CC(C)(C)CC(C)(C)C3)C[C@@H]2CCO)CC1 ZINC000019782161 221451839 /nfs/dbraw/zinc/45/18/39/221451839.db2.gz LABARQSECAEHIN-NRFANRHFSA-N 2 0 393.660 3.833 10 0 GHAERP C[C@H]([NH2+][C@@H]1CCN(Cc2ccccn2)C[C@H]1C)c1cccc(OCC[NH+](C)C)c1 ZINC000248198788 891415964 /nfs/dbraw/zinc/41/59/64/891415964.db2.gz XXBXYGYXFFAGOI-JXALWOEJSA-N 2 0 396.579 3.583 10 0 GHAERP CC[NH+](CC)[Si](C)(C)[Si](c1ccccc1)(c1ccccc1)[NH+](CC)CC ZINC000196225643 570948496 /nfs/dbraw/zinc/94/84/96/570948496.db2.gz WQYZGNBITZBKFE-UHFFFAOYSA-N 2 0 384.716 3.713 10 0 GHAERP C[NH2+]CCOc1ccc(C[C@@H](C)[NH2+]C[C@@H](OC)c2cccc(Cl)c2)cc1 ZINC000059433653 222057790 /nfs/dbraw/zinc/05/77/90/222057790.db2.gz AKPILOHAAKQVHI-IIBYNOLFSA-N 2 0 376.928 3.847 10 0 GHAERP C[C@@H]1C[C@H](N(C)C(=O)NCCCC[NH+]2CCCC2)CC[N@@H+]1Cc1ccccc1 ZINC000156465571 849923117 /nfs/dbraw/zinc/92/31/17/849923117.db2.gz PNWHTVXAMGECCA-IFMALSPDSA-N 2 0 386.584 3.557 10 0 GHAERP CC(C)[NH+]1CCN(CCC[N@@H+]2CCC[C@H](c3nc(-c4ccccc4)c[nH]3)C2)CC1 ZINC000192768813 884297092 /nfs/dbraw/zinc/29/70/92/884297092.db2.gz PITLNVQCMFZGGC-QFIPXVFZSA-N 2 0 395.595 3.672 10 0 GHAERP C[C@H]([NH2+][C@H]1CCN(Cc2ccccn2)C[C@H]1C)c1ccc(OCC[NH+](C)C)cc1 ZINC000126118536 886935424 /nfs/dbraw/zinc/93/54/24/886935424.db2.gz OEBODEYGMKDJGP-NMMYMHLASA-N 2 0 396.579 3.583 10 0 GHAERP C[C@@H]1CCC[C@@H]([NH+]2CCC([NH2+]C[C@H]3CC[C@@H](c4nc(C5CC5)no4)O3)CC2)C1 ZINC000329195081 861126403 /nfs/dbraw/zinc/12/64/03/861126403.db2.gz UAJRMZULBOTVBE-XLNTUCKNSA-N 2 0 388.556 3.800 10 0 GHAERP C[C@@H](CC(=O)Nc1cccnc1Cl)[NH2+]C1CC[NH+](CC2CCCC2)CC1 ZINC000178157955 882890713 /nfs/dbraw/zinc/89/07/13/882890713.db2.gz GCMOAAXULGTEKG-HNNXBMFYSA-N 2 0 378.948 3.696 10 0 GHAERP Cn1ncc2c1CCC[C@H]2[N@H+](C)CCCCC[NH+](C)[C@H]1CCCc2c1cnn2C ZINC000178493064 882897869 /nfs/dbraw/zinc/89/78/69/882897869.db2.gz KBOFMAYCVUDGCE-OYRHEFFESA-N 2 0 398.599 3.643 10 0 GHAERP Cc1c([C@H](C)[NH2+]C[C@@H]2CC[N@H+](Cc3ccccc3)C2)cnn1-c1ccccn1 ZINC000195136372 888649650 /nfs/dbraw/zinc/64/96/50/888649650.db2.gz NAKHPVYBRLJKLE-RXVVDRJESA-N 2 0 375.520 3.748 10 0 GHAERP C[C@H]([NH2+][C@@H]1CCN(Cc2ccccn2)C[C@@H]1C)c1cccc(OCC[NH+](C)C)c1 ZINC000248198789 891415471 /nfs/dbraw/zinc/41/54/71/891415471.db2.gz XXBXYGYXFFAGOI-MZLICYQSSA-N 2 0 396.579 3.583 10 0 GHAERP C[NH2+]CCOc1ccc(C[C@@H](C)[NH2+]C[C@H](OC)c2cccc(Cl)c2)cc1 ZINC000059433650 222057405 /nfs/dbraw/zinc/05/74/05/222057405.db2.gz AKPILOHAAKQVHI-IERDGZPVSA-N 2 0 376.928 3.847 10 0 GHAERP CC1CC[NH+](C2CCC([NH2+][C@H]3CCS(=O)(=O)c4ccccc43)CC2)CC1 ZINC000186297112 883637958 /nfs/dbraw/zinc/63/79/58/883637958.db2.gz RLUZYWWUCLHGIF-QLOJAFMTSA-N 2 0 376.566 3.538 10 0 GHAERP O[C@@H]1CC[N@H+](Cc2ccccc2C[NH2+][C@@H]2CC3(CCC3)Oc3ccccc32)C1 ZINC000248443456 891436051 /nfs/dbraw/zinc/43/60/51/891436051.db2.gz LJUQEIOWUUPQSG-IFMALSPDSA-N 2 0 378.516 3.789 10 0 GHAERP COC[C@H](c1ccc(C(F)(F)F)cc1)[N@@H+]1CCN(C2(C)CC[NH2+]CC2)C[C@H]1C ZINC000079047603 212139933 /nfs/dbraw/zinc/13/99/33/212139933.db2.gz UMHBKLJQDYEWER-VQIMIIECSA-N 2 0 399.501 3.541 10 0 GHAERP CC(C)[NH+]1CCC(N2CC[N@@H+](C3CC(C)(C)CC(C)(C)C3)C[C@H]2CCO)CC1 ZINC000104456464 222500610 /nfs/dbraw/zinc/50/06/10/222500610.db2.gz LABARQSECAEHIN-OAQYLSRUSA-N 2 0 393.660 3.833 10 0 GHAERP C[NH+](C)[C@H]1CCc2cc(NC(=O)NCC3([NH3+])C4CC5CC(C4)CC3C5)ccc21 ZINC000333339731 844826462 /nfs/dbraw/zinc/82/64/62/844826462.db2.gz PNDKTYRBZOXOER-TXJPHFSRSA-N 2 0 382.552 3.511 10 0 GHAERP OC1(c2cccnc2)CCC([NH2+][C@@H]2CC[C@@H]3C[N@H+](Cc4ccccc4)C[C@H]23)CC1 ZINC000248652841 891452091 /nfs/dbraw/zinc/45/20/91/891452091.db2.gz YLGYMIRPMFTOJT-WJPZDNIKSA-N 2 0 391.559 3.712 10 0 GHAERP COCC[NH+]1CCC(C[N@H+](C/C(C)=C/c2ccco2)Cc2ccncc2)CC1 ZINC000012304235 221177198 /nfs/dbraw/zinc/17/71/98/221177198.db2.gz FABIOFQWKMEJSM-CAPFRKAQSA-N 2 0 383.536 3.939 10 0 GHAERP CCC[NH+]1CCC(N(C)C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)[C@@H](C)C2)CC1 ZINC000246374075 891082614 /nfs/dbraw/zinc/08/26/14/891082614.db2.gz AKZYFOOZNINZMM-PZJWPPBQSA-N 2 0 386.584 3.555 10 0 GHAERP C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ncc(-c3ccccc3Cl)o2)CC1 ZINC000173682064 882391836 /nfs/dbraw/zinc/39/18/36/882391836.db2.gz SRISUWDODJKSIB-HNNXBMFYSA-N 2 0 377.916 3.520 10 0 GHAERP Cc1cc([C@@H](C)[NH2+]C2CC[NH+](C[C@@H]3CCOC3)CC2)ccc1Br ZINC000180576712 883080988 /nfs/dbraw/zinc/08/09/88/883080988.db2.gz LVRMIWXYVZEAGO-CVEARBPZSA-N 2 0 381.358 3.909 10 0 GHAERP CC1CC[NH+](C2CCC([NH2+][C@@H]3CCS(=O)(=O)c4ccccc43)CC2)CC1 ZINC000186297095 883637885 /nfs/dbraw/zinc/63/78/85/883637885.db2.gz RLUZYWWUCLHGIF-AFMYVXGZSA-N 2 0 376.566 3.538 10 0 GHAERP C[C@H]([NH2+][C@@H]1CCN(Cc2ccccn2)C[C@H]1C)c1ccc(OCC[NH+](C)C)cc1 ZINC000248128240 891410588 /nfs/dbraw/zinc/41/05/88/891410588.db2.gz OEBODEYGMKDJGP-JXALWOEJSA-N 2 0 396.579 3.583 10 0 GHAERP COc1ccc2c(c1)[C@@H]([NH2+]Cc1ccccc1C[N@@H+]1CCC[C@H]1CO)CCCO2 ZINC000248458543 891438325 /nfs/dbraw/zinc/43/83/25/891438325.db2.gz UVMOBEUJPGNJSF-REWPJTCUSA-N 2 0 396.531 3.655 10 0 GHAERP C[C@H]([NH2+][C@H]1CCN(Cc2ccccn2)C[C@@H]1C)c1ccc(OCC[NH+](C)C)cc1 ZINC000126118726 886935480 /nfs/dbraw/zinc/93/54/80/886935480.db2.gz OEBODEYGMKDJGP-SKPFHBQLSA-N 2 0 396.579 3.583 10 0 GHAERP O=C(NC[C@H]1CCC[N@H+](Cc2ccc(C[NH+]3CCCC3)s2)C1)c1ccco1 ZINC000011955699 221141230 /nfs/dbraw/zinc/14/12/30/221141230.db2.gz CCSQFQXJWWVSOF-QGZVFWFLSA-N 2 0 387.549 3.579 10 0 GHAERP C[NH2+]CCOc1ccc(C[C@H](C)[NH2+]C[C@H](OC)c2cccc(Cl)c2)cc1 ZINC000059433649 222057953 /nfs/dbraw/zinc/05/79/53/222057953.db2.gz AKPILOHAAKQVHI-KKSFZXQISA-N 2 0 376.928 3.847 10 0 GHAERP