smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name FC1CCC[NH2+]CCN(Cc2ccc(CNCc3ccccn3)cc2)CC[NH2+]CCC1 ZINC000022451136 563025629 /nfs/dbraw/zinc/02/56/29/563025629.db2.gz KCIMFODBVYVAJW-UHFFFAOYSA-N 2 1 427.612 3.265 1 0 IGAFMP COc1ccc(C[NH2+]C2CC[NH+](C)CC2)cc1-c1ccc(S(=O)(=O)NC2CCC2)cc1 ZINC000045302263 563129372 /nfs/dbraw/zinc/12/93/72/563129372.db2.gz DCGNZGSXQLIKNC-UHFFFAOYSA-N 2 1 443.613 3.377 1 0 IGAFMP [NH3+]CCC[NH2+]CCC[NH2+]CCCN1C(=O)c2cccc3c(-c4ccccc4)ccc(c32)C1=O ZINC000084731979 563178783 /nfs/dbraw/zinc/17/87/83/563178783.db2.gz LFTLPVNRNBRZHX-UHFFFAOYSA-N 3 1 444.579 3.411 1 0 IGAFMP C[N@@H+](CC(C)(C)C)CC1(O)CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000027073544 563038962 /nfs/dbraw/zinc/03/89/62/563038962.db2.gz HGZLPEHBCUIZNN-UHFFFAOYSA-N 2 1 438.620 3.486 1 0 IGAFMP [NH3+]CCC[NH2+]CCCC[N@@H+](CCC[NH3+])CCCCNc1ccnc2cc(Cl)ccc21 ZINC000027187414 563040198 /nfs/dbraw/zinc/04/01/98/563040198.db2.gz MTXGDJFKNFWLMQ-UHFFFAOYSA-N 4 1 435.060 3.450 1 0 IGAFMP [NH3+]CCC[NH2+]CCCC[N@H+](CCC[NH3+])CCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000027187414 563040199 /nfs/dbraw/zinc/04/01/99/563040199.db2.gz MTXGDJFKNFWLMQ-UHFFFAOYSA-N 5 1 435.060 3.450 1 0 IGAFMP [NH3+]CCC[NH2+]CCCC[N@@H+](CCC[NH3+])CCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000027187414 563040200 /nfs/dbraw/zinc/04/02/00/563040200.db2.gz MTXGDJFKNFWLMQ-UHFFFAOYSA-N 5 1 435.060 3.450 1 0 IGAFMP CN(C[C@@](C)(CC[N@H+]1CC[C@@H]2[NH2+]CC[C@@H]2C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000028133081 563051434 /nfs/dbraw/zinc/05/14/34/563051434.db2.gz BGPCWZSXSNZJJJ-IEZKXTBUSA-N 2 1 441.641 3.339 1 0 IGAFMP O=C(Cc1cccc2ccccc21)N1CCC(C[NH2+]CCCCNC[C@H]2CCC[NH2+]2)CC1 ZINC000028254439 563052378 /nfs/dbraw/zinc/05/23/78/563052378.db2.gz ZEZBGTFQOONTEG-RUZDIDTESA-N 2 1 436.644 3.332 1 0 IGAFMP O=C(C[NH2+]C12CC3CC(CC(C3)C1)C2)Nc1cccc(OCCC[NH+]2CCOCC2)c1 ZINC000040392918 563100001 /nfs/dbraw/zinc/10/00/01/563100001.db2.gz CXYZIZWANAFWEK-UHFFFAOYSA-N 2 1 427.589 3.285 1 0 IGAFMP COc1ccc(C[NH2+]C2CC[NH+](C)CC2)cc1-c1ccc(S(=O)(=O)NC2CCC2)s1 ZINC000045202458 563125093 /nfs/dbraw/zinc/12/50/93/563125093.db2.gz WWIHXPLBGCJUOA-UHFFFAOYSA-N 2 1 449.642 3.438 1 0 IGAFMP O=C([C@@H]1CCCC[NH2+]1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)cc[nH+]2)CC1 ZINC000028563231 563057652 /nfs/dbraw/zinc/05/76/52/563057652.db2.gz SDCCQLHNQKMWFL-SFHVURJKSA-N 2 1 449.386 3.186 1 0 IGAFMP c1cc(-c2nc3cc(C4=[NH+]CCN4)ccc3[nH]2)cc2[nH]c(-c3ccc(C4=[NH+]CCN4)cc3)nc12 ZINC000001587187 562923095 /nfs/dbraw/zinc/92/30/95/562923095.db2.gz IVQQTEARJPRCCB-UHFFFAOYSA-N 2 1 446.518 3.473 1 0 IGAFMP c1cc(C2=[NH+]CCN2)cc2[nH]c(-c3ccc4[nH]c(-c5ccc(C6=[NH+]CCN6)cc5)nc4c3)nc12 ZINC000001587187 562923096 /nfs/dbraw/zinc/92/30/96/562923096.db2.gz IVQQTEARJPRCCB-UHFFFAOYSA-N 2 1 446.518 3.473 1 0 IGAFMP COc1ccc(Br)cc1C1=[NH+]CC[C@H](C[NH+]2CCN(c3ccccc3)CC2)N1 ZINC000022927169 563026091 /nfs/dbraw/zinc/02/60/91/563026091.db2.gz RVBVZFLMCDGFOZ-GOSISDBHSA-N 2 1 443.389 3.388 1 0 IGAFMP COc1ccc(C(=O)N[C@H]2CC[N@@H+](Cc3ccc(OCCC[NH+](C)C)cc3)C2)cc1OC ZINC000028470604 563055451 /nfs/dbraw/zinc/05/54/51/563055451.db2.gz OTVOCVOBLQFMNX-NRFANRHFSA-N 2 1 441.572 3.039 1 0 IGAFMP C[NH+](C)CC(=O)N1CCCC[N@@H+]2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1 ZINC000095604628 563193802 /nfs/dbraw/zinc/19/38/02/563193802.db2.gz ZAHXKZOKOUSJMC-ACXDTAFXSA-N 2 1 433.596 3.170 1 0 IGAFMP C[NH+](C)CC(=O)N1CCCC[N@H+]2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1 ZINC000095604628 563193803 /nfs/dbraw/zinc/19/38/03/563193803.db2.gz ZAHXKZOKOUSJMC-ACXDTAFXSA-N 2 1 433.596 3.170 1 0 IGAFMP COc1cc2c(cc1N1CC[NH+](C)CC1)[nH+]cc(C(N)=O)c2Nc1ccc(F)cc1F ZINC000040933731 563112206 /nfs/dbraw/zinc/11/22/06/563112206.db2.gz LRFIHKNBXARJMM-UHFFFAOYSA-N 2 1 427.455 3.116 1 0 IGAFMP OCC[NH+]1CCN(Cc2ccc3c(c2)C[N@H+](Cc2ccc4ccccc4c2)CCO3)CC1 ZINC000020207370 563023969 /nfs/dbraw/zinc/02/39/69/563023969.db2.gz WXGCZKXCATXSMJ-UHFFFAOYSA-N 2 1 431.580 3.344 1 0 IGAFMP OC[C@H]([NH2+]C1CC[NH+](CCCc2c[nH]c3ccc(-n4cncn4)cc23)CC1)c1ccccc1 ZINC000013802569 563008008 /nfs/dbraw/zinc/00/80/08/563008008.db2.gz IYKHNVFYEXEGFE-SANMLTNESA-N 2 1 444.583 3.469 1 0 IGAFMP CCCCCC[NH2+][C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000040846666 563107498 /nfs/dbraw/zinc/10/74/98/563107498.db2.gz MUHQRFDXYSDWBJ-PUKUCHAGSA-N 2 1 426.601 3.495 1 0 IGAFMP O=C(Cc1cccc2ccccc21)N1CCC(C[NH2+]CCCCNC[C@@H]2CCC[NH2+]2)CC1 ZINC000028254433 563052353 /nfs/dbraw/zinc/05/23/53/563052353.db2.gz ZEZBGTFQOONTEG-VWLOTQADSA-N 2 1 436.644 3.332 1 0 IGAFMP COc1ccc(Br)cc1C1=[NH+]CC[C@@H](C[NH+]2CCN(c3ccccc3)CC2)N1 ZINC000022927165 563026060 /nfs/dbraw/zinc/02/60/60/563026060.db2.gz RVBVZFLMCDGFOZ-SFHVURJKSA-N 2 1 443.389 3.388 1 0 IGAFMP [NH3+][C@H](Cc1ccccc1)C(=O)N1CCN(CCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000029211901 563076611 /nfs/dbraw/zinc/07/66/11/563076611.db2.gz DCKGIDATFXTMSY-OAQYLSRUSA-N 2 1 437.975 3.014 1 0 IGAFMP [NH3+]C1CCC(Cn2nc(-c3ccccc3)c3cnc(NCCC[NH+]4CCOCC4)nc32)CC1 ZINC000084653522 563175006 /nfs/dbraw/zinc/17/50/06/563175006.db2.gz BXLNUAFWSAKMDZ-UHFFFAOYSA-N 2 1 449.603 3.145 1 0 IGAFMP COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4nc5ccccc5[nH]4)CC3)c2c1 ZINC000045229824 563125937 /nfs/dbraw/zinc/12/59/37/563125937.db2.gz AGUMAMYHXMDUFY-DEOSSOPVSA-N 2 1 431.540 3.407 1 0 IGAFMP c1ccc(CNCc2ccc(CN3CC[NH2+]CCc4cccc(c4)CC[NH2+]CC3)cc2)nc1 ZINC000045256182 563127321 /nfs/dbraw/zinc/12/73/21/563127321.db2.gz GWOIPJCJTOGWCG-UHFFFAOYSA-N 2 1 443.639 3.151 1 0 IGAFMP CCc1[nH+]c2ccc(C(=O)NCC[NH+]3CCCC3)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061926209 563149902 /nfs/dbraw/zinc/14/99/02/563149902.db2.gz ODQIDGNMJXOCEN-UHFFFAOYSA-N 2 1 435.572 3.367 3 0 IGAFMP OC[C@@H]([NH2+]C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013802526 563008019 /nfs/dbraw/zinc/00/80/19/563008019.db2.gz OTAVQVGDKQYPNZ-AREMUKBSSA-N 2 1 444.583 3.469 1 0 IGAFMP [NH3+][C@@H](Cc1ccccc1)C(=O)N1CCN(CCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000029211896 563076606 /nfs/dbraw/zinc/07/66/06/563076606.db2.gz DCKGIDATFXTMSY-NRFANRHFSA-N 2 1 437.975 3.014 1 0 IGAFMP CN(C[C@@](C)(CC[N@H+]1CC[C@H]2[NH2+]CC[C@@H]2C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000038321306 563097390 /nfs/dbraw/zinc/09/73/90/563097390.db2.gz BGPCWZSXSNZJJJ-NQHRYMMQSA-N 2 1 441.641 3.339 1 0 IGAFMP COc1ccc2[nH+]ccc(N3CCC(CC[NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000045195216 563124425 /nfs/dbraw/zinc/12/44/25/563124425.db2.gz ZCSJLEWDDBSERL-UHFFFAOYSA-N 2 1 435.528 3.201 1 0 IGAFMP c1ccc(C[NH2+]Cc2ccc(C[N@H+]3CCNCC[NH2+]CCc4cccc(c4)CC3)cc2)nc1 ZINC000045245381 563126486 /nfs/dbraw/zinc/12/64/86/563126486.db2.gz MYSABICLLLMKTA-UHFFFAOYSA-N 3 1 443.639 3.151 1 0 IGAFMP c1ccc(CNCc2ccc(C[N@@H+]3CCNCC[NH2+]CCc4cccc(c4)CC3)cc2)nc1 ZINC000045245381 563126487 /nfs/dbraw/zinc/12/64/87/563126487.db2.gz MYSABICLLLMKTA-UHFFFAOYSA-N 2 1 443.639 3.151 1 0 IGAFMP c1ccc(CNCc2ccc(C[N@H+]3CCNCC[NH2+]CCc4cccc(c4)CC3)cc2)nc1 ZINC000045245381 563126488 /nfs/dbraw/zinc/12/64/88/563126488.db2.gz MYSABICLLLMKTA-UHFFFAOYSA-N 2 1 443.639 3.151 1 0 IGAFMP CCCCN1C(=[NH2+])N([C@@H](C)C[N@H+]2CCC[C@H]2CN2C(N)=[NH+]C[C@H]2C(C)C)C[C@H]1[C@H](C)CC ZINC000061947355 563151444 /nfs/dbraw/zinc/15/14/44/563151444.db2.gz KQHKKXWMEOLBKT-QCBQRGATSA-N 3 1 447.716 3.261 3 0 IGAFMP CCCCN1C(=[NH2+])N([C@@H](C)CN2CCC[C@H]2CN2C(N)=[NH+]C[C@H]2C(C)C)C[C@H]1[C@H](C)CC ZINC000061947355 563151445 /nfs/dbraw/zinc/15/14/45/563151445.db2.gz KQHKKXWMEOLBKT-QCBQRGATSA-N 2 1 447.716 3.261 3 0 IGAFMP CC[N@@H+](CCn1cccn1)Cc1ccccc1OC[C@@H](O)C[NH+]1CCc2ccccc2C1 ZINC000012712694 562982979 /nfs/dbraw/zinc/98/29/79/562982979.db2.gz RZHKRQGSCJWMLC-VWLOTQADSA-N 2 1 434.584 3.203 3 0 IGAFMP CC[NH+](CCn1cccn1)Cc1ccccc1OC[C@@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000012712694 562982980 /nfs/dbraw/zinc/98/29/80/562982980.db2.gz RZHKRQGSCJWMLC-VWLOTQADSA-N 2 1 434.584 3.203 3 0 IGAFMP CC[NH+](CCn1cccn1)Cc1ccccc1OC[C@@H](O)C[N@H+]1CCc2ccccc2C1 ZINC000012712694 562982981 /nfs/dbraw/zinc/98/29/81/562982981.db2.gz RZHKRQGSCJWMLC-VWLOTQADSA-N 2 1 434.584 3.203 3 0 IGAFMP CO[C@H]1CCC[N@H+](Cc2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)nc3ccccn32)C1 ZINC000055183260 563142448 /nfs/dbraw/zinc/14/24/48/563142448.db2.gz ZQBKMJKUVAUQRW-NRFANRHFSA-N 2 1 439.604 3.036 3 0 IGAFMP CO[C@H]1CCC[N@@H+](Cc2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)nc3ccccn32)C1 ZINC000055183260 563142450 /nfs/dbraw/zinc/14/24/50/563142450.db2.gz ZQBKMJKUVAUQRW-NRFANRHFSA-N 2 1 439.604 3.036 3 0 IGAFMP O=C([C@H]1CCC[NH2+]C1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)cc[nH+]2)CC1 ZINC000028566474 563058256 /nfs/dbraw/zinc/05/82/56/563058256.db2.gz IXTOKIZPRAETKJ-INIZCTEOSA-N 2 1 449.386 3.044 1 0 IGAFMP COc1ccc2cc3[n+](cc2c1OCCC[NH+]1CCOCC1)CCc1cc2c(cc1-3)OCO2 ZINC000064512272 563154057 /nfs/dbraw/zinc/15/40/57/563154057.db2.gz AQORWGBVMFDJPJ-UHFFFAOYSA-N 2 1 449.527 3.189 1 0 IGAFMP CN(C)CC(=O)N1CCCC[N@H+]2[C@@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 ZINC000095877036 563194822 /nfs/dbraw/zinc/19/48/22/563194822.db2.gz ZAHXKZOKOUSJMC-AGVMNQFGSA-N 2 1 433.596 3.170 1 0 IGAFMP C[NH+](C)CC(=O)N1CCCC[N@@H+]2[C@@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 ZINC000095877036 563194824 /nfs/dbraw/zinc/19/48/24/563194824.db2.gz ZAHXKZOKOUSJMC-AGVMNQFGSA-N 2 1 433.596 3.170 1 0 IGAFMP O=C1N[C@@H](Cc2ccc3[nH]cc(CC[N@H+]4CC[C@@H](C[NH2+]Cc5ccccc5)C4)c3c2)CO1 ZINC000027761021 563046923 /nfs/dbraw/zinc/04/69/23/563046923.db2.gz DZFRWAZJFQMVAM-GMAHTHKFSA-N 2 1 432.568 3.473 1 0 IGAFMP O=C([C@H]1CCCC[NH2+]1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)cc[nH+]2)CC1 ZINC000028566322 563058239 /nfs/dbraw/zinc/05/82/39/563058239.db2.gz SDCCQLHNQKMWFL-GOSISDBHSA-N 2 1 449.386 3.186 1 0 IGAFMP COc1ccc([C@H]2C[N@H+](C)Cc3cc(OCCC[NH+]4CCN(C(C)=O)CC4)ccc32)cc1 ZINC000028818166 563064961 /nfs/dbraw/zinc/06/49/61/563064961.db2.gz DTDLOHYXZTWBHO-AREMUKBSSA-N 2 1 437.584 3.206 1 0 IGAFMP COc1ccc([C@H]2C[N@@H+](C)Cc3cc(OCCC[NH+]4CCN(C(C)=O)CC4)ccc32)cc1 ZINC000028818166 563064963 /nfs/dbraw/zinc/06/49/63/563064963.db2.gz DTDLOHYXZTWBHO-AREMUKBSSA-N 2 1 437.584 3.206 1 0 IGAFMP O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CCC[NH2+]C1CC[NH+](Cc2ccccc2)CC1 ZINC000028525670 563056736 /nfs/dbraw/zinc/05/67/36/563056736.db2.gz RSSDKVYHDBOIDB-DEOSSOPVSA-N 2 1 432.568 3.020 1 0 IGAFMP COCC[NH2+]CCOc1cccc(-n2cc(-c3cccc(OC)c3)c3c2nc[nH+]c3N)c1 ZINC000040404644 563101142 /nfs/dbraw/zinc/10/11/42/563101142.db2.gz LZSLTYSIFLFNPT-UHFFFAOYSA-N 2 1 433.512 3.293 1 0 IGAFMP CC[N@@H+](CCn1cccn1)Cc1ccccc1OC[C@H](O)C[NH+]1CCc2ccccc2C1 ZINC000012712698 562983014 /nfs/dbraw/zinc/98/30/14/562983014.db2.gz RZHKRQGSCJWMLC-RUZDIDTESA-N 2 1 434.584 3.203 3 0 IGAFMP CC[NH+](CCn1cccn1)Cc1ccccc1OC[C@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000012712698 562983015 /nfs/dbraw/zinc/98/30/15/562983015.db2.gz RZHKRQGSCJWMLC-RUZDIDTESA-N 2 1 434.584 3.203 3 0 IGAFMP CC[NH+](CCn1cccn1)Cc1ccccc1OC[C@H](O)C[N@H+]1CCc2ccccc2C1 ZINC000012712698 562983016 /nfs/dbraw/zinc/98/30/16/562983016.db2.gz RZHKRQGSCJWMLC-RUZDIDTESA-N 2 1 434.584 3.203 3 0 IGAFMP CC(=O)Nc1ccc(C[N@@H+]2CC[C@@]2(C)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000061902639 563147762 /nfs/dbraw/zinc/14/77/62/563147762.db2.gz RMSXJJFQQTXLEZ-SANMLTNESA-N 2 1 434.584 3.390 3 0 IGAFMP CC(=O)Nc1ccc(C[N@H+]2CC[C@@]2(C)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000061902639 563147763 /nfs/dbraw/zinc/14/77/63/563147763.db2.gz RMSXJJFQQTXLEZ-SANMLTNESA-N 2 1 434.584 3.390 3 0 IGAFMP CNc1[nH+]ccc2c1c1ncnc(N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c1n2C ZINC000013559674 562993946 /nfs/dbraw/zinc/99/39/46/562993946.db2.gz AGHKIFOPIORNFQ-UHFFFAOYSA-N 2 1 437.498 3.201 1 0 IGAFMP c1ccc(OC2COc3ccccc3C[NH2+]CCNCC[NH2+]Cc3ccccc3OC2)cc1 ZINC000049031949 563135877 /nfs/dbraw/zinc/13/58/77/563135877.db2.gz NCUOKQNNOGJLFV-UHFFFAOYSA-N 2 1 447.579 3.374 1 0 IGAFMP C[NH+](C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2cc(Cl)ccc2C[NH2+]1 ZINC000058569487 563144752 /nfs/dbraw/zinc/14/47/52/563144752.db2.gz DTFXMUGNPMSNRG-OAQYLSRUSA-N 2 1 439.947 3.324 1 0 IGAFMP [NH3+]Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5 ZINC000026665506 563035200 /nfs/dbraw/zinc/03/52/00/563035200.db2.gz YPCHFWUHJRFFHL-NVSKSXHLSA-N 2 1 443.547 3.031 1 0 IGAFMP O=C([C@@H]1CCC[NH2+]C1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)cc[nH+]2)CC1 ZINC000028566472 563058271 /nfs/dbraw/zinc/05/82/71/563058271.db2.gz IXTOKIZPRAETKJ-MRXNPFEDSA-N 2 1 449.386 3.044 1 0 IGAFMP COc1ccc([C@@H]2C[N@H+](C)Cc3cc(OCCC[NH+]4CCN(C(C)=O)CC4)ccc32)cc1 ZINC000028818164 563064951 /nfs/dbraw/zinc/06/49/51/563064951.db2.gz DTDLOHYXZTWBHO-SANMLTNESA-N 2 1 437.584 3.206 1 0 IGAFMP COc1ccc([C@@H]2C[N@@H+](C)Cc3cc(OCCC[NH+]4CCN(C(C)=O)CC4)ccc32)cc1 ZINC000028818164 563064953 /nfs/dbraw/zinc/06/49/53/563064953.db2.gz DTDLOHYXZTWBHO-SANMLTNESA-N 2 1 437.584 3.206 1 0 IGAFMP CO[C@@H]1CCC[N@H+](Cc2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)nc3ccccn32)C1 ZINC000055183259 563142440 /nfs/dbraw/zinc/14/24/40/563142440.db2.gz ZQBKMJKUVAUQRW-OAQYLSRUSA-N 2 1 439.604 3.036 3 0 IGAFMP CO[C@@H]1CCC[N@@H+](Cc2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)nc3ccccn32)C1 ZINC000055183259 563142441 /nfs/dbraw/zinc/14/24/41/563142441.db2.gz ZQBKMJKUVAUQRW-OAQYLSRUSA-N 2 1 439.604 3.036 3 0 IGAFMP CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)[nH+]c(N3C[C@@H]4[C@H]([NH3+])C[C@]4(C)C3)c21 ZINC000095921170 563195054 /nfs/dbraw/zinc/19/50/54/563195054.db2.gz UYSFLJHCRMWPCF-CKNGIIGNSA-N 2 1 448.506 3.356 1 0 in-vitro IGAFMP OC[C@H]([NH2+]C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013765983 563005598 /nfs/dbraw/zinc/00/55/98/563005598.db2.gz OTAVQVGDKQYPNZ-SANMLTNESA-N 2 1 444.583 3.469 1 0 IGAFMP COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CC[NH+](Cc4ccccc4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950424 563069540 /nfs/dbraw/zinc/06/95/40/563069540.db2.gz XKMXJZUDLOFARU-VDKIKQQVSA-N 2 1 433.596 3.075 1 0 IGAFMP COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CC[NH+](Cc4ccccc4)CC3)C[N@@H+](C)[C@@H]1C2 ZINC000028950424 563069541 /nfs/dbraw/zinc/06/95/41/563069541.db2.gz XKMXJZUDLOFARU-VDKIKQQVSA-N 2 1 433.596 3.075 1 0 IGAFMP CC(=O)Nc1ccc(C[N@@H+]2CC[C@]2(C)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000061902641 563147862 /nfs/dbraw/zinc/14/78/62/563147862.db2.gz RMSXJJFQQTXLEZ-AREMUKBSSA-N 2 1 434.584 3.390 3 0 IGAFMP CC(=O)Nc1ccc(C[N@H+]2CC[C@]2(C)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000061902641 563147863 /nfs/dbraw/zinc/14/78/63/563147863.db2.gz RMSXJJFQQTXLEZ-AREMUKBSSA-N 2 1 434.584 3.390 3 0 IGAFMP O=C(C1CC[NH2+]CC1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)cc[nH+]2)CC1 ZINC000028563103 563057640 /nfs/dbraw/zinc/05/76/40/563057640.db2.gz GAMCTANLWVDZCA-UHFFFAOYSA-N 2 1 449.386 3.044 1 0 IGAFMP