smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(N)c2cc(NC(=O)CCCC(=O)Nc3ccc4[nH+]c(C)cc(N)c4c3)ccc2[nH+]1 ZINC000001848326 555720556 /nfs/dbraw/zinc/72/05/56/555720556.db2.gz IBSAUIGRKKFAJV-UHFFFAOYSA-N 2 0 442.523 4.312 40 0 IIABRP O[C@@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCC[NH+]3CCCC3)cc2)CC1 ZINC000585272986 557215505 /nfs/dbraw/zinc/21/55/05/557215505.db2.gz PWXLUWUAQQTMSX-SANMLTNESA-N 2 0 442.575 4.096 40 0 IIABRP C[NH+]1CCC(Oc2ccc(NC(=O)[C@@H]3CCC[N@H+](Cc4ccc(F)cc4)C3)cc2)CC1 ZINC000222602453 557359829 /nfs/dbraw/zinc/35/98/29/557359829.db2.gz ISGJIMKRNIMIJY-HXUWFJFHSA-N 2 0 425.548 4.149 40 0 IIABRP C[NH+]1CCC(Oc2ccc(NC(=O)[C@H]3CCC[N@H+](Cc4ccc(F)cc4)C3)cc2)CC1 ZINC000222602518 557360197 /nfs/dbraw/zinc/36/01/97/557360197.db2.gz ISGJIMKRNIMIJY-FQEVSTJZSA-N 2 0 425.548 4.149 40 0 IIABRP O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000038831258 556621602 /nfs/dbraw/zinc/62/16/02/556621602.db2.gz ZHIYVHFTADLBTQ-UHFFFAOYSA-N 2 0 426.004 4.464 40 0 IIABRP COc1cccc(C[NH+]2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)c1 ZINC000019587692 556823884 /nfs/dbraw/zinc/82/38/84/556823884.db2.gz RMINRNAZUULCEG-HYBUGGRVSA-N 2 0 425.548 4.005 40 0 IIABRP CN(C)c1cc([C@@H]2CCC[NH2+]C2)nc(C[N@H+](C)CC(c2ccccc2)c2ccccc2)n1 ZINC000019710047 556871969 /nfs/dbraw/zinc/87/19/69/556871969.db2.gz LVZIGMQAFQWRCB-HSZRJFAPSA-N 2 0 429.612 4.274 40 0 IIABRP OC1(COc2cccc(Cl)c2)CC[NH+](Cc2ccc(OCC[NH+]3CCCC3)cc2)CC1 ZINC000585272450 557217187 /nfs/dbraw/zinc/21/71/87/557217187.db2.gz NGFKYKSYTHEDPC-UHFFFAOYSA-N 2 0 445.003 4.221 40 0 IIABRP C[C@H]1C[NH2+][C@@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H]([NH3+])CC[C@]6(C)[C@H]5CC[C@]34C)O[C@]2(O)C1 ZINC000118936356 557407907 /nfs/dbraw/zinc/40/79/07/557407907.db2.gz ZPTJKUUQUDRHTL-DBIBXMNVSA-N 2 0 430.677 4.304 40 0 IIABRP Cc1ccc(C)n1-n1c(CCC[NH+]2CCC[C@@H](C)C2)nnc1CCC[N@H+]1CCC[C@@H](C)C1 ZINC000225152714 557693000 /nfs/dbraw/zinc/69/30/00/557693000.db2.gz ONAPOUAUOOJJDT-FGZHOGPDSA-N 2 0 440.680 4.337 40 0 IIABRP COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@H]2CCC[N@H+](Cc3sccc3C)C2)[NH+](C)C1 ZINC000248141247 569207354 /nfs/dbraw/zinc/20/73/54/569207354.db2.gz QFKOPQAROXMRJR-ZVDOUQERSA-N 2 0 427.614 4.236 40 0 IIABRP O=C(c1ccc(OCC[NH+]2CCCC2)cc1)N1C[C@@H](c2ccccc2)[C@@H]2[NH2+]CCCCC[C@@H]21 ZINC000257335838 568726921 /nfs/dbraw/zinc/72/69/21/568726921.db2.gz YMBUFPCCXDEPHH-QKDODKLFSA-N 2 0 447.623 4.302 40 0 IIABRP O=C(NCc1ccc(C[NH+]2CCCC2)cc1)[C@@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000038830719 556621208 /nfs/dbraw/zinc/62/12/08/556621208.db2.gz HWAJGWMEYOWUCO-HSZRJFAPSA-N 2 0 426.004 4.464 40 0 IIABRP COc1ccc(NC(=O)[C@@H]2C[C@H](C3CC[NH+](Cc4cccc(F)c4)CC3)[N@H+](C)C2)cc1 ZINC000019587686 556824163 /nfs/dbraw/zinc/82/41/63/556824163.db2.gz VBBJXKKVJZYQLL-HYBUGGRVSA-N 2 0 425.548 4.005 40 0 IIABRP OC1(COc2cccc(Cl)c2)CC[NH+](Cc2cccc(OCC[NH+]3CCCC3)c2)CC1 ZINC000585280244 557219599 /nfs/dbraw/zinc/21/95/99/557219599.db2.gz KPXRVDAOJYDIJX-UHFFFAOYSA-N 2 0 445.003 4.221 40 0 IIABRP O=C(NCc1ccccc1C[NH+]1CCCC1)[C@@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000224799392 557652392 /nfs/dbraw/zinc/65/23/92/557652392.db2.gz AYKGJQDMYCLTLO-HSZRJFAPSA-N 2 0 426.004 4.464 40 0 IIABRP C[C@H]1C[C@H](C)C[NH+](CCCc2nnc(CCC[NH+]3[C@@H](C)CCC[C@@H]3C)n2-n2cccc2)C1 ZINC000225152961 557692970 /nfs/dbraw/zinc/69/29/70/557692970.db2.gz LHWIMKIAPMVBHF-ZJZGAYNASA-N 2 0 440.680 4.497 40 0 IIABRP C[N@@H+]1CCN(C(=O)c2ccccc2C[NH+]2CCCC2)C[C@@H](Cc2ccc3ncccc3c2)C1 ZINC000257277585 568700939 /nfs/dbraw/zinc/70/09/39/568700939.db2.gz NYOCRGHEZVABGV-QHCPKHFHSA-N 2 0 442.607 4.077 40 0 IIABRP COc1cccc(C[NH+]2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)c1 ZINC000019587694 569227263 /nfs/dbraw/zinc/22/72/63/569227263.db2.gz RMINRNAZUULCEG-RDPSFJRHSA-N 2 0 425.548 4.005 40 0 IIABRP O=C(c1ccc(OCC[NH+]2CCCC2)cc1)N1CCCC[C@@H]2[NH2+][C@H](c3ccccc3)C[C@H]21 ZINC000585261644 557195050 /nfs/dbraw/zinc/19/50/50/557195050.db2.gz CBOKMZPQBUWVRE-KKUQBAQOSA-N 2 0 433.596 4.259 40 0 IIABRP OC1(C[NH+]2CCC(c3cccc(Nc4ncc(-c5ccccc5)s4)n3)CC2)CC[NH2+]CC1 ZINC000585263092 557203774 /nfs/dbraw/zinc/20/37/74/557203774.db2.gz JQJQOEHQINGJPV-UHFFFAOYSA-N 2 0 449.624 4.243 40 0 IIABRP C[C@@H]1C[C@@H](C)C[NH+](CCCc2nnc(CCC[N@H+]3[C@H](C)CCC[C@@H]3C)n2-n2cccc2)C1 ZINC000260572224 557492528 /nfs/dbraw/zinc/49/25/28/557492528.db2.gz LHWIMKIAPMVBHF-YCAMKHIRSA-N 2 0 440.680 4.497 40 0 IIABRP CO[C@@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCC[NH+](C)C)cc2)CC1 ZINC000585271059 568617810 /nfs/dbraw/zinc/61/78/10/568617810.db2.gz GHCOEGRAUNLNIJ-VWLOTQADSA-N 2 0 430.564 4.216 40 0 IIABRP COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@@H]2CCC[N@H+](Cc3sccc3C)C2)[NH+](C)C1 ZINC000019238626 569226472 /nfs/dbraw/zinc/22/64/72/569226472.db2.gz QFKOPQAROXMRJR-SFHLNBCPSA-N 2 0 427.614 4.236 40 0 IIABRP C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H]([NH3+])CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]2(O)C[C@H](C)C[NH2+][C@H]12 ZINC000118936357 557407882 /nfs/dbraw/zinc/40/78/82/557407882.db2.gz ZPTJKUUQUDRHTL-ZIVOGCANSA-N 2 0 430.677 4.304 40 0 IIABRP CC[C@@H](C(=O)N1CCC(c2cc(Nc3ccc(F)cn3)cc(C)[nH+]2)CC1)[NH+]1CCCC1 ZINC000257277524 568701181 /nfs/dbraw/zinc/70/11/81/568701181.db2.gz NYHCASIVUDHSIC-QFIPXVFZSA-N 2 0 425.552 4.248 40 0 IIABRP CCOc1ccc(C[NH+]2CCC(c3cc(Nc4ncccn4)cc(C)[nH+]3)CC2)cc1CO ZINC000257313114 568716798 /nfs/dbraw/zinc/71/67/98/568716798.db2.gz URCLXCSCRUNKKY-UHFFFAOYSA-N 2 0 433.556 4.194 40 0 IIABRP COc1ccc(NC(=O)[C@H]2C[C@@H](C3CC[NH+](Cc4cccc(F)c4)CC3)[N@H+](C)C2)cc1 ZINC000019587684 569227236 /nfs/dbraw/zinc/22/72/36/569227236.db2.gz VBBJXKKVJZYQLL-RDPSFJRHSA-N 2 0 425.548 4.005 40 0 IIABRP O=C(NCc1cccc(C[NH+]2CCCC2)c1)[C@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000038830755 556621655 /nfs/dbraw/zinc/62/16/55/556621655.db2.gz UDWZOPIFAYBTEN-QHCPKHFHSA-N 2 0 426.004 4.464 40 0 IIABRP Cc1ccc(OC[C@@]2(O)CCC[N@H+](Cc3cccc(OCC[NH+]4CCCC4)c3)CC2)cc1 ZINC000585281030 557220795 /nfs/dbraw/zinc/22/07/95/557220795.db2.gz VLMPYMIRHCDPKL-HHHXNRCGSA-N 2 0 438.612 4.266 40 0 IIABRP Cc1ccc(OC[C@H](O)C[N@@H+](C)Cc2cccc(OCC[NH+]3CCCCC3)c2)c(C)c1 ZINC000585270969 568617562 /nfs/dbraw/zinc/61/75/62/568617562.db2.gz CRQKRBCQNVRMSA-XMMPIXPASA-N 2 0 426.601 4.040 40 0 IIABRP Cc1ccc(OC[C@@H](O)C[N@@H+](C)Cc2cccc(OCC[NH+]3CCCCC3)c2)c(C)c1 ZINC000585270966 568617836 /nfs/dbraw/zinc/61/78/36/568617836.db2.gz CRQKRBCQNVRMSA-DEOSSOPVSA-N 2 0 426.601 4.040 40 0 IIABRP C[N@@H+]1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1C1CC[NH+](Cc2ccncc2)CC1 ZINC000019587749 556823978 /nfs/dbraw/zinc/82/39/78/556823978.db2.gz LYCQLEGBIQIYBV-DENIHFKCSA-N 2 0 446.517 4.271 40 0 IIABRP OC1(COc2ccccc2F)CC[NH+](Cc2ccc(OCC[NH+]3CCCCC3)cc2)CC1 ZINC000585274137 557218451 /nfs/dbraw/zinc/21/84/51/557218451.db2.gz WNKICPGVNHXGRK-UHFFFAOYSA-N 2 0 442.575 4.096 40 0 IIABRP COC1(COc2cccc(Cl)c2)CC[NH+](Cc2ccc(OCC[NH+](C)C)cc2)CC1 ZINC000585270457 557214327 /nfs/dbraw/zinc/21/43/27/557214327.db2.gz CYYYKFREIDMAIO-UHFFFAOYSA-N 2 0 432.992 4.340 40 0 IIABRP Cc1ccc(OC[C@]2(O)CCC[N@@H+](Cc3ccc(OCC[NH+](C)C)cc3)CC2)c(C)c1 ZINC000585271046 568617521 /nfs/dbraw/zinc/61/75/21/568617521.db2.gz GBKVJOIOBQCFIA-SANMLTNESA-N 2 0 426.601 4.040 40 0 IIABRP Cc1cc(Nc2ccccn2)cc(C2CC[NH+](Cc3ccc4c(c3)n(C)c(=O)n4C)CC2)[nH+]1 ZINC000257336890 568727441 /nfs/dbraw/zinc/72/74/41/568727441.db2.gz YQMAOODTGUIVHR-UHFFFAOYSA-N 2 0 442.567 4.099 40 0 IIABRP COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@@H]2CCC[N@H+](Cc3sccc3C)C2)[NH+](C)C1 ZINC000019238624 569226405 /nfs/dbraw/zinc/22/64/05/569226405.db2.gz QFKOPQAROXMRJR-SBHAEUEKSA-N 2 0 427.614 4.236 40 0 IIABRP C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H]([NH3+])CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]2(O)C[C@H](C)C[NH2+][C@H]12 ZINC000118919696 557406232 /nfs/dbraw/zinc/40/62/32/557406232.db2.gz ZPTJKUUQUDRHTL-KQOGBDPCSA-N 2 0 430.677 4.304 40 0 IIABRP CN(CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[NH2+][C@@H]2Cc1ccccc1)Cc1ccc(F)cc1 ZINC000257248312 568687473 /nfs/dbraw/zinc/68/74/73/568687473.db2.gz JDBUASNHQWTFSM-AMVJKZIMSA-N 2 0 435.587 4.000 40 0 IIABRP Cc1cc(Nc2ncccn2)cc(C2CCN(C(=O)CC3=CC(C)(C)[NH2+]C(C)(C)C3)CC2)[nH+]1 ZINC000257264981 568695666 /nfs/dbraw/zinc/69/56/66/568695666.db2.gz LWUOZLSUYYLQRN-UHFFFAOYSA-N 2 0 448.615 4.497 40 0 IIABRP CC[NH+](CC)CCCOP(=O)(OCCC[NH+](CC)CC)OCCC[NH+](CC)CC ZINC000004416352 555993572 /nfs/dbraw/zinc/99/35/72/555993572.db2.gz RNLOGUBSLYBKMC-UHFFFAOYSA-N 3 0 437.606 4.340 40 0 IIABRP [NH2+]=C(NC1CCC(C2CCC([NH3+])CC2)CC1)C(=[NH2+])NC1CCC(C2CCC([NH3+])CC2)CC1 ZINC000005187985 556036101 /nfs/dbraw/zinc/03/61/01/556036101.db2.gz XHIRHXNKGZVKIJ-UHFFFAOYSA-N 4 0 444.712 4.273 40 0 IIABRP C[NH+](C)CC(C)(C)C[N@@H+]1CCC[C@@H]([C@H]2C[C@@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1 ZINC000019083891 556698283 /nfs/dbraw/zinc/69/82/83/556698283.db2.gz VBGFQZGPGIBXEB-KURKYZTESA-N 2 0 425.612 4.471 40 0 IIABRP OC1(COc2ccc(F)cc2)CC[NH+](Cc2cccc(OCC[NH+]3CCCCC3)c2)CC1 ZINC000585278833 557219722 /nfs/dbraw/zinc/21/97/22/557219722.db2.gz AIAPFTSTZFHGMF-UHFFFAOYSA-N 2 0 442.575 4.096 40 0 IIABRP Cc1ccc(C)n1-n1c(CCC[NH+]2CCC(C)CC2)nnc1CCC[NH+]1CCC(C)CC1 ZINC000225152609 557693012 /nfs/dbraw/zinc/69/30/12/557693012.db2.gz QGJSOBZRRHTPST-UHFFFAOYSA-N 2 0 440.680 4.337 40 0 IIABRP C[N@@H+]1CCN(C(=O)c2ccccc2C[NH+]2CCCC2)C[C@H](Cc2ccc3ncccc3c2)C1 ZINC000257277584 568701115 /nfs/dbraw/zinc/70/11/15/568701115.db2.gz NYOCRGHEZVABGV-HSZRJFAPSA-N 2 0 442.607 4.077 40 0 IIABRP COc1ccc([C@]2(CC[NH2+]Cc3ccc(OC)c(OC)c3)C[C@H](C)[N@H+](C)C[C@@H]2C)cc1 ZINC000012652961 569304713 /nfs/dbraw/zinc/30/47/13/569304713.db2.gz JPXNLMLEBRFIDG-CUVVAGTFSA-N 2 0 426.601 4.490 40 0 IIABRP O=C(NCc1cccc(C[NH+]2CCCC2)c1)[C@@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000038830757 556621770 /nfs/dbraw/zinc/62/17/70/556621770.db2.gz UDWZOPIFAYBTEN-HSZRJFAPSA-N 2 0 426.004 4.464 40 0 IIABRP C/C=C/C(/C=C/C)(C(=O)O[C@@H](C)C[NH+](C)C)C(/C=C\C)(/C=C\C)C(=O)O[C@@H](C)C[NH+](C)C ZINC000017302545 556674981 /nfs/dbraw/zinc/67/49/81/556674981.db2.gz UMCICMBMDVDMOJ-JTLIXOHWSA-N 2 0 448.648 4.250 40 0 IIABRP Cc1ccc([C@H]2[C@H]([NH2+]Cc3ccccc3OCC[NH+](C)C)CCCN2C(=O)C2CC2)s1 ZINC000019217370 556712829 /nfs/dbraw/zinc/71/28/29/556712829.db2.gz FPDRDCNMVFGMHZ-ZJSXRUAMSA-N 2 0 441.641 4.229 40 0 IIABRP COc1cccc(C[NH+]2CCC([C@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)c1 ZINC000019587696 556824026 /nfs/dbraw/zinc/82/40/26/556824026.db2.gz RMINRNAZUULCEG-GBXCKJPGSA-N 2 0 425.548 4.005 40 0 IIABRP Cc1ccc(OCC2(O)CC[NH+](Cc3cccc(OCC[NH+]4CCCC4)c3)CC2)c(C)c1 ZINC000585279746 557219778 /nfs/dbraw/zinc/21/97/78/557219778.db2.gz GKKKQHWZTZGHQK-UHFFFAOYSA-N 2 0 438.612 4.184 40 0 IIABRP Cc1ccc(OC[C@]2(O)CCC[N@H+](Cc3cccc(OCC[NH+]4CCCC4)c3)CC2)cc1 ZINC000585281032 557220911 /nfs/dbraw/zinc/22/09/11/557220911.db2.gz VLMPYMIRHCDPKL-MHZLTWQESA-N 2 0 438.612 4.266 40 0 IIABRP COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@H]2CCC[N@H+](Cc3sccc3C)C2)[NH+](C)C1 ZINC000248141243 569207314 /nfs/dbraw/zinc/20/73/14/569207314.db2.gz QFKOPQAROXMRJR-QKNQBKEWSA-N 2 0 427.614 4.236 40 0 IIABRP C/C=C/C(/C=C\C)(C(=O)O[C@@H](C)C[NH+](C)C)C(/C=C\C)(/C=C\C)C(=O)O[C@@H](C)C[NH+](C)C ZINC000017302543 556675106 /nfs/dbraw/zinc/67/51/06/556675106.db2.gz UMCICMBMDVDMOJ-SLIUQFPPSA-N 2 0 448.648 4.250 40 0 IIABRP C[N@@H+]1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1C1CC[NH+](Cc2ccncc2)CC1 ZINC000019587747 556824114 /nfs/dbraw/zinc/82/41/14/556824114.db2.gz LYCQLEGBIQIYBV-SIKLNZKXSA-N 2 0 446.517 4.271 40 0 IIABRP CN(C)c1cc([C@H]2CCC[NH2+]C2)nc(C[N@H+](C)CC(c2ccccc2)c2ccccc2)n1 ZINC000019710048 556871885 /nfs/dbraw/zinc/87/18/85/556871885.db2.gz LVZIGMQAFQWRCB-QHCPKHFHSA-N 2 0 429.612 4.274 40 0 IIABRP Cc1cc(OCC2(O)CC[NH+](Cc3ccc(OCC[NH+](C)C)cc3)CC2)cc(C)c1Cl ZINC000585273608 557215906 /nfs/dbraw/zinc/21/59/06/557215906.db2.gz SRFATBSAZZTYPR-UHFFFAOYSA-N 2 0 447.019 4.303 40 0 IIABRP COCCc1ncc(C[NH+]2CCC(c3cc(Nc4ccc(F)cn4)cc(C)[nH+]3)CC2)cn1 ZINC000257253412 568690116 /nfs/dbraw/zinc/69/01/16/568690116.db2.gz JYWDSKPZQMBAAB-UHFFFAOYSA-N 2 0 436.535 4.026 40 0 IIABRP OC1(COc2ccc(F)cc2)CC[NH+](Cc2ccc(OCC[NH+]3CCCCC3)cc2)CC1 ZINC000585272988 557215484 /nfs/dbraw/zinc/21/54/84/557215484.db2.gz PXSVFLHKKAWWAW-UHFFFAOYSA-N 2 0 442.575 4.096 40 0 IIABRP C[C@@H]1C[C@H](C)C[N@@H+](CCCc2nnc(CCC[NH+]3[C@H](C)CCC[C@H]3C)n2-n2cccc2)C1 ZINC000260572212 557492561 /nfs/dbraw/zinc/49/25/61/557492561.db2.gz LHWIMKIAPMVBHF-UEQSERJNSA-N 2 0 440.680 4.497 40 0 IIABRP CCOc1ccc(-n2cc(-c3ccccc3)c3c2ncnc3NCCN2CCOCC2)cc1 ZINC000024102743 568860656 /nfs/dbraw/zinc/86/06/56/568860656.db2.gz CUZJAIZGGSUTGS-UHFFFAOYSA-N 2 0 443.551 4.230 40 0 IIABRP Cc1ccc(OCC2(O)CC[NH+](Cc3ccc(OCC[NH+]4CCCC4)cc3)CC2)c(C)c1 ZINC000585273597 557215797 /nfs/dbraw/zinc/21/57/97/557215797.db2.gz SRDUGLSJYDHYCB-UHFFFAOYSA-N 2 0 438.612 4.184 40 0 IIABRP Cc1ccc(C)n1-n1c(CCC[NH+]2CCC[C@H](C)C2)nnc1CCC[N@H+]1CCC[C@H](C)C1 ZINC000260572351 557492540 /nfs/dbraw/zinc/49/25/40/557492540.db2.gz ONAPOUAUOOJJDT-VXKWHMMOSA-N 2 0 440.680 4.337 40 0 IIABRP COc1ccc([C@]2(CC[NH2+]Cc3ccc(OC)c(OC)c3)C[C@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000004023298 557530411 /nfs/dbraw/zinc/53/04/11/557530411.db2.gz JPXNLMLEBRFIDG-BVFVYWQFSA-N 2 0 426.601 4.490 40 0 IIABRP Cc1ccc(OC[C@@]2(O)CCC[N@@H+](Cc3ccc(OCC[NH+](C)C)cc3)CC2)c(C)c1 ZINC000585271045 568617822 /nfs/dbraw/zinc/61/78/22/568617822.db2.gz GBKVJOIOBQCFIA-AREMUKBSSA-N 2 0 426.601 4.040 40 0 IIABRP CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CC[NH+](Cc4cncn4C)CC3)CO[C@H]21 ZINC000257202457 568666408 /nfs/dbraw/zinc/66/64/08/568666408.db2.gz ALWFUAAWHBBEGY-RBBKRZOGSA-N 2 0 425.573 4.350 40 0 IIABRP O=C(NCc1ccccc1C[NH+]1CCCC1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000224790199 557651674 /nfs/dbraw/zinc/65/16/74/557651674.db2.gz RTYGTWWLWGBADC-UHFFFAOYSA-N 2 0 426.004 4.464 40 0 IIABRP CNc1cc(C[N@H+](C)Cc2cccc(-c3cccc(OC)c3)c2)nc(C2CC[NH2+]CC2)n1 ZINC000019710170 569327558 /nfs/dbraw/zinc/32/75/58/569327558.db2.gz IXEOJSQPTQTOTL-UHFFFAOYSA-N 2 0 431.584 4.293 40 0 IIABRP CO[C@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCC[NH+](C)C)cc2)CC1 ZINC000585271058 568617568 /nfs/dbraw/zinc/61/75/68/568617568.db2.gz GHCOEGRAUNLNIJ-RUZDIDTESA-N 2 0 430.564 4.216 40 0 IIABRP O=C(NCc1ccccc1C[NH+]1CCCC1)[C@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000224799439 557652377 /nfs/dbraw/zinc/65/23/77/557652377.db2.gz AYKGJQDMYCLTLO-QHCPKHFHSA-N 2 0 426.004 4.464 40 0 IIABRP C[C@@H]1C[C@@H](C)C[NH+](CCCc2nnc(CCC[NH+]3[C@@H](C)CCC[C@@H]3C)n2-n2cccc2)C1 ZINC000225152888 557692996 /nfs/dbraw/zinc/69/29/96/557692996.db2.gz LHWIMKIAPMVBHF-LWSSLDFYSA-N 2 0 440.680 4.497 40 0 IIABRP O=C(c1cccc(OCC[NH+]2CCCC2)c1)N1[C@H](c2ccccc2)C[C@H]2[NH2+]CCCC[C@@H]21 ZINC000257235126 568681681 /nfs/dbraw/zinc/68/16/81/568681681.db2.gz GWOOKSIUGPBRDH-ZNZIZOMTSA-N 2 0 433.596 4.259 40 0 IIABRP COc1ccc(C[NH+]2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cc1 ZINC000019587665 569227197 /nfs/dbraw/zinc/22/71/97/569227197.db2.gz DDIZTMBERJTTFS-RDPSFJRHSA-N 2 0 425.548 4.005 40 0 IIABRP O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000038831298 556621671 /nfs/dbraw/zinc/62/16/71/556621671.db2.gz SYUNLNHIHBWCRN-UHFFFAOYSA-N 2 0 426.004 4.464 40 0 IIABRP O=C1CCCC[C@]2(C[N@H+](Cc3ccccc3OCC[NH+]3CCCC3)C[C@H]2c2ccccc2)N1 ZINC000585261955 557197904 /nfs/dbraw/zinc/19/79/04/557197904.db2.gz MTPRVJZGIVDXRA-LBNVMWSVSA-N 2 0 447.623 4.190 40 0 IIABRP Cc1ccc(OC[C@]2(O)CCC[N@H+](Cc3ccc(OCC[NH+]4CCCC4)cc3)CC2)cc1 ZINC000585274549 568618489 /nfs/dbraw/zinc/61/84/89/568618489.db2.gz ZUVJVKCFFGBCBO-MHZLTWQESA-N 2 0 438.612 4.266 40 0 IIABRP CC[C@H](C(=O)N1CCC(c2cc(Nc3ccc(F)cn3)cc(C)[nH+]2)CC1)[NH+]1CCCC1 ZINC000257277523 568701010 /nfs/dbraw/zinc/70/10/10/568701010.db2.gz NYHCASIVUDHSIC-JOCHJYFZSA-N 2 0 425.552 4.248 40 0 IIABRP O[C@]1(COc2ccccc2)CCC[N@H+](Cc2cccc(OCCC[NH+]3CCCCC3)c2)C1 ZINC000585280265 557219733 /nfs/dbraw/zinc/21/97/33/557219733.db2.gz LJGKQYLMOLHXSH-HHHXNRCGSA-N 2 0 438.612 4.347 40 0 IIABRP Cc1ccc(C)n1-n1c(CCC[NH+]2CCC[C@@H](C)C2)nnc1CCC[N@H+]1CCC[C@H](C)C1 ZINC000260572346 557492565 /nfs/dbraw/zinc/49/25/65/557492565.db2.gz ONAPOUAUOOJJDT-SZPZYZBQSA-N 2 0 440.680 4.337 40 0 IIABRP O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000038831287 556621743 /nfs/dbraw/zinc/62/17/43/556621743.db2.gz SIVIGJRUDWBFKL-UHFFFAOYSA-N 2 0 426.004 4.464 40 0 IIABRP Cc1ccc([C@H]2[C@H]([NH2+]Cc3ccc(OCC[NH+](C)C)cc3)CCCN2C(=O)C2CC2)s1 ZINC000019217356 556712440 /nfs/dbraw/zinc/71/24/40/556712440.db2.gz NWKCPOYWHSVHGI-ISKFKSNPSA-N 2 0 441.641 4.229 40 0 IIABRP O[C@@]1(COc2ccccc2)CCC[N@H+](Cc2cccc(OCCC[NH+]3CCCCC3)c2)C1 ZINC000585280266 557219794 /nfs/dbraw/zinc/21/97/94/557219794.db2.gz LJGKQYLMOLHXSH-MHZLTWQESA-N 2 0 438.612 4.347 40 0 IIABRP C[C@H]1C[NH2+][C@@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H]([NH3+])CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@]2(O)C1 ZINC000118919695 557406276 /nfs/dbraw/zinc/40/62/76/557406276.db2.gz ZPTJKUUQUDRHTL-VXRBIIHXSA-N 2 0 430.677 4.304 40 0 IIABRP O=C(NCc1ccccc1C[NH+]1CCCC1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000224790327 557651646 /nfs/dbraw/zinc/65/16/46/557651646.db2.gz PFCFGRHGGFJMGZ-UHFFFAOYSA-N 2 0 426.004 4.464 40 0 IIABRP Cc1nc2ccccc2n1CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[NH2+][C@H]2Cc1ccccc1 ZINC000257226029 568676944 /nfs/dbraw/zinc/67/69/44/568676944.db2.gz FIVOLGPEWQJHAE-HHJUPYMQSA-N 2 0 428.580 4.088 40 0 IIABRP O=C(NCc1ccc(C[NH+]2CCCC2)cc1)[C@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000038830717 556621328 /nfs/dbraw/zinc/62/13/28/556621328.db2.gz HWAJGWMEYOWUCO-QHCPKHFHSA-N 2 0 426.004 4.464 40 0 IIABRP O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000038831278 556621700 /nfs/dbraw/zinc/62/17/00/556621700.db2.gz MEKIGYIATBXZTP-UHFFFAOYSA-N 2 0 426.004 4.464 40 0 IIABRP COc1ccc(C[NH+]2CCC([C@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cc1 ZINC000019587667 556823745 /nfs/dbraw/zinc/82/37/45/556823745.db2.gz DDIZTMBERJTTFS-GBXCKJPGSA-N 2 0 425.548 4.005 40 0 IIABRP O=C(NCc1ccccc1C[NH+]1CCCC1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000224790260 557651653 /nfs/dbraw/zinc/65/16/53/557651653.db2.gz RTNMPARBRHUTOC-UHFFFAOYSA-N 2 0 426.004 4.464 40 0 IIABRP O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000038831267 556621592 /nfs/dbraw/zinc/62/15/92/556621592.db2.gz ZGFQFFFYXAEVOM-UHFFFAOYSA-N 2 0 426.004 4.464 40 0 IIABRP O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000038831307 556621798 /nfs/dbraw/zinc/62/17/98/556621798.db2.gz MDCSPBHUAHSQMW-UHFFFAOYSA-N 2 0 426.004 4.464 40 0 IIABRP C[N@@H+]1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@H]1C1CC[NH+](Cc2ccncc2)CC1 ZINC000248126679 569207135 /nfs/dbraw/zinc/20/71/35/569207135.db2.gz LYCQLEGBIQIYBV-UGKGYDQZSA-N 2 0 446.517 4.271 40 0 IIABRP Cc1ccc(OCC2(O)CC[NH+](Cc3ccc(OCC[NH+]4CCCCC4)cc3)CC2)cc1 ZINC000585271522 557213280 /nfs/dbraw/zinc/21/32/80/557213280.db2.gz IFXCZPGTJFUZPC-UHFFFAOYSA-N 2 0 438.612 4.266 40 0 IIABRP C[NH+]1CCN(c2ccc(NC(=O)c3ccc(C[N@@H+]4CCc5ccccc5C4)cc3)cc2)CC1 ZINC000113935264 557378978 /nfs/dbraw/zinc/37/89/78/557378978.db2.gz CKOVPBRTVPNYBI-UHFFFAOYSA-N 2 0 440.591 4.249 40 0 IIABRP C[C@@H]1C[C@H](C)C[N@@H+](CCCc2nnc(CCC[NH+]3[C@H](C)CCC[C@@H]3C)n2-n2cccc2)C1 ZINC000260572217 557492508 /nfs/dbraw/zinc/49/25/08/557492508.db2.gz LHWIMKIAPMVBHF-WAPCQROESA-N 2 0 440.680 4.497 40 0 IIABRP COc1ccc(C[NH+]2CCC([C@@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cc1 ZINC000019587661 569227303 /nfs/dbraw/zinc/22/73/03/569227303.db2.gz DDIZTMBERJTTFS-YKSBVNFPSA-N 2 0 425.548 4.005 40 0 IIABRP COc1ccccc1CN1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1 ZINC000225425165 291383988 /nfs/dbraw/zinc/38/39/88/291383988.db2.gz NTKJVCUAFIZRNQ-UHFFFAOYSA-N 2 0 449.620 4.194 40 0 biogenic,in-vitro IIABRP COc1ccc([C@]2(CC[NH2+]Cc3ccc(OC)c(OC)c3)C[C@@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000004023297 557530506 /nfs/dbraw/zinc/53/05/06/557530506.db2.gz JPXNLMLEBRFIDG-XMERXJNXSA-N 2 0 426.601 4.490 40 0 IIABRP Cc1ccc(OC[C@@]2(O)CCC[N@H+](Cc3ccc(OCC[NH+]4CCCC4)cc3)CC2)cc1 ZINC000585274547 568618436 /nfs/dbraw/zinc/61/84/36/568618436.db2.gz ZUVJVKCFFGBCBO-HHHXNRCGSA-N 2 0 438.612 4.266 40 0 IIABRP C[N@@H+]1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@H]1C1CC[NH+](Cc2ccncc2)CC1 ZINC000248126674 569207104 /nfs/dbraw/zinc/20/71/04/569207104.db2.gz LYCQLEGBIQIYBV-KNQAVFIVSA-N 2 0 446.517 4.271 40 0 IIABRP COc1cccc(C[NH+]2CCC([C@@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)c1 ZINC000019587690 569227257 /nfs/dbraw/zinc/22/72/57/569227257.db2.gz RMINRNAZUULCEG-YKSBVNFPSA-N 2 0 425.548 4.005 40 0 IIABRP COc1ccc([C@]2(CC[NH2+]Cc3ccc(OC)c(OC)c3)C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1 ZINC000012652950 569304684 /nfs/dbraw/zinc/30/46/84/569304684.db2.gz JPXNLMLEBRFIDG-OUDXUNEISA-N 2 0 426.601 4.490 40 0 IIABRP C[NH+](C)CC(C)(C)C[N@@H+]1CCC[C@H]([C@H]2C[C@@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1 ZINC000019083894 556698258 /nfs/dbraw/zinc/69/82/58/556698258.db2.gz VBGFQZGPGIBXEB-KSZLIROESA-N 2 0 425.612 4.471 40 0 IIABRP O[C@]1(COc2ccccc2F)CCC[N@H+](Cc2cccc(OCC[NH+]3CCCC3)c2)CC1 ZINC000585280771 557220447 /nfs/dbraw/zinc/22/04/47/557220447.db2.gz SILCMHSNILDQOG-AREMUKBSSA-N 2 0 442.575 4.096 40 0 IIABRP O[C@@]1(COc2ccccc2F)CCC[N@H+](Cc2cccc(OCC[NH+]3CCCC3)c2)CC1 ZINC000585280773 557220462 /nfs/dbraw/zinc/22/04/62/557220462.db2.gz SILCMHSNILDQOG-SANMLTNESA-N 2 0 442.575 4.096 40 0 IIABRP COc1ccc(NC(=O)[C@@H]2C[C@@H](C3CC[NH+](Cc4cccc(F)c4)CC3)[N@H+](C)C2)cc1 ZINC000019587682 569227189 /nfs/dbraw/zinc/22/71/89/569227189.db2.gz VBBJXKKVJZYQLL-YKSBVNFPSA-N 2 0 425.548 4.005 40 0 IIABRP COc1ccc(NC(=O)[C@H]2C[C@H](C3CC[NH+](Cc4cccc(F)c4)CC3)[N@H+](C)C2)cc1 ZINC000019587688 556824133 /nfs/dbraw/zinc/82/41/33/556824133.db2.gz VBBJXKKVJZYQLL-GBXCKJPGSA-N 2 0 425.548 4.005 40 0 IIABRP C[C@@H]1C[C@H](C)C[N@@H+](CCCc2nnc(CCC[NH+]3[C@@H](C)CCC[C@@H]3C)n2-n2cccc2)C1 ZINC000225152927 557692915 /nfs/dbraw/zinc/69/29/15/557692915.db2.gz LHWIMKIAPMVBHF-KIHHCIJBSA-N 2 0 440.680 4.497 40 0 IIABRP COc1ccc(C[NH+]2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cc1 ZINC000019587663 556823665 /nfs/dbraw/zinc/82/36/65/556823665.db2.gz DDIZTMBERJTTFS-HYBUGGRVSA-N 2 0 425.548 4.005 40 0 IIABRP O=C(c1cccc(OCC[NH+]2CCCC2)c1)N1C[C@@H](c2ccccc2)[C@@H]2[NH2+]CCCCC[C@@H]21 ZINC000585261651 557195043 /nfs/dbraw/zinc/19/50/43/557195043.db2.gz UNSMEHXCNAJADS-QKDODKLFSA-N 2 0 447.623 4.302 40 0 IIABRP COc1ccc(C[NH+]2CCC(Nc3nc(C)nc4sc(C)cc43)CC2)cc1C[NH+](C)C ZINC000585292336 557230391 /nfs/dbraw/zinc/23/03/91/557230391.db2.gz HMLJZHQXKKTCAS-UHFFFAOYSA-N 2 0 439.629 4.455 40 0 IIABRP C[NH+]1CCC(Oc2ccc(NC(=O)C3CC[NH+](Cc4ccc(F)cc4)CC3)cc2)CC1 ZINC000219427057 557245008 /nfs/dbraw/zinc/24/50/08/557245008.db2.gz GPGTXBXZTMIDLV-UHFFFAOYSA-N 2 0 425.548 4.149 40 0 IIABRP Cc1nc2ccccc2n1CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[NH2+][C@@H]2Cc1ccccc1 ZINC000257226030 568677096 /nfs/dbraw/zinc/67/70/96/568677096.db2.gz FIVOLGPEWQJHAE-VPYYATKVSA-N 2 0 428.580 4.088 40 0 IIABRP COCCc1ncc(C[NH+]2CCC(c3cc(Nc4cccc(C)n4)cc(C)[nH+]3)CC2)cn1 ZINC000257232746 568680402 /nfs/dbraw/zinc/68/04/02/568680402.db2.gz GMFHTVMDGXVABA-UHFFFAOYSA-N 2 0 432.572 4.196 40 0 IIABRP COc1cc2c(cc1C[NH+]1CCC(c3cc(Nc4ncccn4)cc(C)[nH+]3)CC1)OCCO2 ZINC000257287620 568705617 /nfs/dbraw/zinc/70/56/17/568705617.db2.gz PQSYIUIZPBTFBN-UHFFFAOYSA-N 2 0 447.539 4.083 40 0 IIABRP