smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCC(Oc2cc[nH+]c(N3CCC(O[C@@H](c4ccc(Cl)cc4)c4ccccn4)CC3)c2)CC1 ZINC001164624510 719131194 /nfs/dbraw/zinc/13/11/94/719131194.db2.gz URXYASMCKAESLP-NDEPHWFRSA-N 2 0 493.051 5.378 20 0 JKADRP c1csc(C[N@@H+]2CCOC3(CCN(c4[nH+]ccc5c4ccn5Cc4ccccc4)CC3)C2)c1 ZINC001164696667 719894601 /nfs/dbraw/zinc/89/46/01/719894601.db2.gz GVOBUPYNPAELHY-UHFFFAOYSA-N 2 0 458.631 5.018 20 0 JKADRP C[N@H+](Cc1ccccc1)[C@H]1COC2(C1)CCN(c1[nH+]ccc3c1ccn3Cc1ccccc1)CC2 ZINC001164844851 720696708 /nfs/dbraw/zinc/69/67/08/720696708.db2.gz VQPZQKFAAZSTAY-AREMUKBSSA-N 2 0 466.629 5.345 20 0 JKADRP CCC[N@@H+]1CCCC[C@H]1c1ccc(N2CCC3(C[C@H]([NH+](C)Cc4ccccc4)CO3)CC2)nc1 ZINC001164839353 720724377 /nfs/dbraw/zinc/72/43/77/720724377.db2.gz LKMMSHRLXZJSBH-SVBPBHIXSA-N 2 0 462.682 5.279 20 0 JKADRP CCC[N@@H+]1CCCC[C@H]1c1ccc(N2CCC3(C[C@@H]([NH+](C)Cc4ccccc4)CO3)CC2)nc1 ZINC001164839354 720724462 /nfs/dbraw/zinc/72/44/62/720724462.db2.gz LKMMSHRLXZJSBH-SXOMAYOGSA-N 2 0 462.682 5.279 20 0 JKADRP CCC[N@@H+]1CCCC[C@H]1c1ccc(N2CCC(F)(F)[C@]3(CC[NH+](Cc4ccccn4)C3)C2)nc1 ZINC001164912940 721734219 /nfs/dbraw/zinc/73/42/19/721734219.db2.gz RIPPJQGXFLJXNJ-AHWVRZQESA-N 2 0 469.624 5.151 20 0 JKADRP CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCC(F)(F)[C@@]3(CC[NH+](Cc4ccccn4)C3)C2)nc1 ZINC001164912941 721734656 /nfs/dbraw/zinc/73/46/56/721734656.db2.gz RIPPJQGXFLJXNJ-AOYPEHQESA-N 2 0 469.624 5.151 20 0 JKADRP CCC[N@@H+]1CCCC[C@@H]1c1ccc(N(Cc2nn(C(C)C)c3c2CC[NH2+]C3)c2nccs2)nc1 ZINC001164711572 720091230 /nfs/dbraw/zinc/09/12/30/720091230.db2.gz QZSOJKQXUPANNN-HSZRJFAPSA-N 2 0 479.698 5.237 20 0 JKADRP CCCCCC[NH+](C)Cc1ccc(OCCOc2ccc(C[N@@H+](C)CCCCCC)cc2)cc1 ZINC000004217494 554476358 /nfs/dbraw/zinc/47/63/58/554476358.db2.gz XVGLWUPIJXJSOB-UHFFFAOYSA-N 2 0 468.726 7.169 20 0 in-man JKADRP CCC[N@@H+]1CCCC[C@H]1c1ccc(N(Cc2nn(C(C)C)c3c2CC[NH2+]C3)c2nccs2)nc1 ZINC001164711577 720091479 /nfs/dbraw/zinc/09/14/79/720091479.db2.gz QZSOJKQXUPANNN-QHCPKHFHSA-N 2 0 479.698 5.237 20 0 JKADRP CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCC(F)(F)[C@]3(CC[NH+](Cc4ccccn4)C3)C2)nc1 ZINC001164912943 721734450 /nfs/dbraw/zinc/73/44/50/721734450.db2.gz RIPPJQGXFLJXNJ-RSXGOPAZSA-N 2 0 469.624 5.151 20 0 JKADRP CCC[N@@H+]1CCCC[C@H]1c1ccc(N(c2ccc(C)cc2)c2ncnc3c2CC[NH2+]CC3)nc1 ZINC001164970510 722078630 /nfs/dbraw/zinc/07/86/30/722078630.db2.gz QCNDXDRSKIGTSC-SANMLTNESA-N 2 0 456.638 5.275 20 0 JKADRP Cc1nc(C[N@@H+]2CCCC23CCN(c2ccc4c(n2)CC[NH+](Cc2ccccc2)C4)CC3)cs1 ZINC001164692097 719806500 /nfs/dbraw/zinc/80/65/00/719806500.db2.gz GATCKGKQFNOXSJ-UHFFFAOYSA-N 2 0 473.690 5.040 20 0 JKADRP Cc1nc(C[N@@H+]2CCCC23CCN(c2[nH+]ccc4c2ccn4Cc2ccccc2)CC3)cs1 ZINC001164693017 719810253 /nfs/dbraw/zinc/81/02/53/719810253.db2.gz OZHHXYPUABRNHS-UHFFFAOYSA-N 2 0 457.647 5.485 20 0 JKADRP CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCC3(C[C@@H]([NH+](C)Cc4ccccc4)CO3)CC2)nc1 ZINC001164839350 720723945 /nfs/dbraw/zinc/72/39/45/720723945.db2.gz LKMMSHRLXZJSBH-KAYWLYCHSA-N 2 0 462.682 5.279 20 0 JKADRP CCC[N@@H+]1CCCC[C@H]1c1ccc(N2CCC3(CC2)C[NH+](Cc2ccc(C)cc2)CCO3)nc1 ZINC001164943485 721933335 /nfs/dbraw/zinc/93/33/35/721933335.db2.gz PBUOZJMZDBTRSF-MHZLTWQESA-N 2 0 462.682 5.198 20 0 JKADRP Clc1ncc2c(c1N1CCCC[C@H]1C1CC[NH2+]CC1)COC21CC[NH+](Cc2ccccc2)CC1 ZINC001164420735 718892665 /nfs/dbraw/zinc/89/26/65/718892665.db2.gz VPBRCZZYKSYHIW-VWLOTQADSA-N 2 0 481.084 5.115 20 0 JKADRP CCC[N@@H+]1CCCC[C@@H]1c1ccc(N(c2cccc(F)c2)[C@@H]2CO[C@@]3(C2)CCC[NH2+]C3)nc1 ZINC001164654648 719297389 /nfs/dbraw/zinc/29/73/89/719297389.db2.gz RMBBALVQRWFDFM-ZWEKWIFMSA-N 2 0 452.618 5.207 20 0 JKADRP C[N@H+](Cc1ccccc1)[C@H]1COC2(C1)CCN(c1[nH+]c(N3CCCC3)cc3ccccc31)CC2 ZINC001164842366 720717393 /nfs/dbraw/zinc/71/73/93/720717393.db2.gz YTVUBTXMUXOKGR-RUZDIDTESA-N 2 0 456.634 5.095 20 0 JKADRP CC[NH+](CC)C1CCN(c2c3c(cnc2Cl)C2(CC[NH+](Cc4ccccc4)CC2)OC3)CC1 ZINC001165054092 722005014 /nfs/dbraw/zinc/00/50/14/722005014.db2.gz ZBPAUHUWNHTLEH-UHFFFAOYSA-N 2 0 469.073 5.067 20 0 JKADRP CCC[N@@H+]1CCCC[C@@H]1c1ccc(N(c2cccc(F)c2)[C@H]2CO[C@]3(C2)CCC[NH2+]C3)nc1 ZINC001164654644 719297181 /nfs/dbraw/zinc/29/71/81/719297181.db2.gz RMBBALVQRWFDFM-SLQPCKNISA-N 2 0 452.618 5.207 20 0 JKADRP C[N@H+](Cc1ccccc1)[C@@H]1COC2(C1)CCN(c1[nH+]ccc3c1ccn3Cc1ccccc1)CC2 ZINC001164844864 720696663 /nfs/dbraw/zinc/69/66/63/720696663.db2.gz VQPZQKFAAZSTAY-SANMLTNESA-N 2 0 466.629 5.345 20 0 JKADRP C[N@H+](Cc1ccccc1)[C@@H]1COC2(C1)CCN(c1[nH+]c(N3CCCC3)cc3ccccc31)CC2 ZINC001164842368 720716870 /nfs/dbraw/zinc/71/68/70/720716870.db2.gz YTVUBTXMUXOKGR-VWLOTQADSA-N 2 0 456.634 5.095 20 0 JKADRP C[N@H+](Cc1ccncc1)C1CC2(C1)CCN(c1[nH+]ccc3c1ccn3Cc1ccccc1)CC2 ZINC001164791373 721496395 /nfs/dbraw/zinc/49/63/95/721496395.db2.gz BYPYKIVENWKYCI-UHFFFAOYSA-N 2 0 451.618 5.361 20 0 JKADRP FC1(F)CCN(c2[nH+]ccc3c2ccn3Cc2ccccc2)C[C@@]12CC[N@H+](Cc1ccccn1)C2 ZINC001164907687 721711373 /nfs/dbraw/zinc/71/13/73/721711373.db2.gz SMOPOBSCPURUFJ-MHZLTWQESA-N 2 0 473.571 5.217 20 0 JKADRP FC(F)(c1cnc(Cl)c(C2=CC[NH2+]CC2)c1)N1CC(c2[nH+]cn3cc(-c4ccoc4)ccc23)C1 ZINC001165021119 721768097 /nfs/dbraw/zinc/76/80/97/721768097.db2.gz ZDEKOIVDKCBOLK-UHFFFAOYSA-N 2 0 481.934 5.168 20 0 JKADRP Clc1ncc2c(c1N1CCCC[C@@H]1C1CC[NH2+]CC1)COC21CC[NH+](Cc2ccccc2)CC1 ZINC001164420725 718892760 /nfs/dbraw/zinc/89/27/60/718892760.db2.gz VPBRCZZYKSYHIW-RUZDIDTESA-N 2 0 481.084 5.115 20 0 JKADRP CCC[N@@H+]1CCCC[C@@H]1c1ccc(N(c2cccc(F)c2)[C@@H]2CO[C@]3(C2)CCC[NH2+]C3)nc1 ZINC001164654646 719297202 /nfs/dbraw/zinc/29/72/02/719297202.db2.gz RMBBALVQRWFDFM-WEWMWRJBSA-N 2 0 452.618 5.207 20 0 JKADRP CCC[N@@H+]1CCCC[C@@H]1c1ccc(N(c2cccc(F)c2)[C@H]2CO[C@@]3(C2)CCC[NH2+]C3)nc1 ZINC001164654628 719297232 /nfs/dbraw/zinc/29/72/32/719297232.db2.gz RMBBALVQRWFDFM-RGSZASNESA-N 2 0 452.618 5.207 20 0 JKADRP CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCC3(C[C@H]([NH+](C)Cc4ccccc4)CO3)CC2)nc1 ZINC001164839352 720725232 /nfs/dbraw/zinc/72/52/32/720725232.db2.gz LKMMSHRLXZJSBH-RRPNLBNLSA-N 2 0 462.682 5.279 20 0 JKADRP CCC[N@@H+]1CCCC[C@@H]1c1ccc(N(c2ccc(C)cc2)c2ncnc3c2CC[NH2+]CC3)nc1 ZINC001164970508 722078674 /nfs/dbraw/zinc/07/86/74/722078674.db2.gz QCNDXDRSKIGTSC-AREMUKBSSA-N 2 0 456.638 5.275 20 0 JKADRP C[NH+]1CCC(Oc2cc[nH+]c(N3CCC(O[C@H](c4ccc(Cl)cc4)c4ccccn4)CC3)c2)CC1 ZINC001164624503 719131199 /nfs/dbraw/zinc/13/11/99/719131199.db2.gz URXYASMCKAESLP-MUUNZHRXSA-N 2 0 493.051 5.378 20 0 JKADRP CCC[N@@H+]1CCCC[C@H]1c1ccc(N2CCC3(CCC[NH+]3Cc3csc(C)n3)CC2)nc1 ZINC001164698536 719815794 /nfs/dbraw/zinc/81/57/94/719815794.db2.gz DRDGEJCXGRBHTP-DEOSSOPVSA-N 2 0 453.700 5.419 20 0 JKADRP CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCC3(CCC[NH+]3Cc3csc(C)n3)CC2)nc1 ZINC001164698537 719816080 /nfs/dbraw/zinc/81/60/80/719816080.db2.gz DRDGEJCXGRBHTP-XMMPIXPASA-N 2 0 453.700 5.419 20 0 JKADRP FC1(F)CCN(c2[nH+]ccc3c2ccn3Cc2ccccc2)C[C@]12CC[N@H+](Cc1ccccn1)C2 ZINC001164907681 721711905 /nfs/dbraw/zinc/71/19/05/721711905.db2.gz SMOPOBSCPURUFJ-HHHXNRCGSA-N 2 0 473.571 5.217 20 0 JKADRP CCC[N@@H+]1CCCC[C@H]1c1ccc(N2CCC(F)(F)[C@@]3(CC[NH+](Cc4ccccn4)C3)C2)nc1 ZINC001164912942 721734832 /nfs/dbraw/zinc/73/48/32/721734832.db2.gz RIPPJQGXFLJXNJ-AZGAKELHSA-N 2 0 469.624 5.151 20 0 JKADRP CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCC3(CC2)C[NH+](Cc2ccc(C)cc2)CCO3)nc1 ZINC001164943484 721933131 /nfs/dbraw/zinc/93/31/31/721933131.db2.gz PBUOZJMZDBTRSF-HHHXNRCGSA-N 2 0 462.682 5.198 20 0 JKADRP