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+]1CCC2(CC1)Nc1nc(SCc3ccc(Cl)cc3)nn1C1=C2C[N@@H+](C)CC1 ZINC000002647891 562929269 /nfs/dbraw/zinc/92/92/69/562929269.db2.gz KXBCVGCYEHSXCS-UHFFFAOYSA-N 2 1 431.009 3.660 3 0 IHAFMP C[NH+](C)[C@@H]1CCN(c2cccc3nc(C[N@@H+]4CCC[C@H]5CCc6cccnc6[C@H]54)cn32)C1 ZINC000036477682 563095594 /nfs/dbraw/zinc/09/55/94/563095594.db2.gz AUTULOUVQMXQFP-HXAGEGRHSA-N 2 1 430.600 3.769 1 0 IHAFMP C[NH+](C)[C@@H]1CCN(c2cccc3nc(C[N@H+]4CCC[C@H]5CCc6cccnc6[C@H]54)cn32)C1 ZINC000036477682 563095595 /nfs/dbraw/zinc/09/55/95/563095595.db2.gz AUTULOUVQMXQFP-HXAGEGRHSA-N 2 1 430.600 3.769 1 0 IHAFMP O=C(N[C@@H]1CCCC[C@H]1C[N@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)N[C@@H]1C=CC=C[NH2+]1 ZINC000028520383 563055923 /nfs/dbraw/zinc/05/59/23/563055923.db2.gz JJXWIXOUYRXGJG-NEUULRRLSA-N 2 1 426.580 3.937 1 0 IHAFMP O=C(N[C@@H]1CCCC[C@H]1C[N@@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)N[C@@H]1C=CC=C[NH2+]1 ZINC000028520383 563055924 /nfs/dbraw/zinc/05/59/24/563055924.db2.gz JJXWIXOUYRXGJG-NEUULRRLSA-N 2 1 426.580 3.937 1 0 IHAFMP CC(C)[N@H+]1C[C@H](C(=O)N2CCN(C3(C[NH3+])CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953549 563069998 /nfs/dbraw/zinc/06/99/98/563069998.db2.gz VEKHFXMIYYNWRJ-PKTZIBPZSA-N 2 1 447.067 3.570 1 0 IHAFMP COc1ccc(C(=O)N2CCc3cc4[nH+]ccc(N5CC[N@@H+]6CCC[C@H]6C5)c4cc32)cc1 ZINC000045167980 563122487 /nfs/dbraw/zinc/12/24/87/563122487.db2.gz INDHOQTZMJKQLU-FQEVSTJZSA-N 2 1 428.536 3.731 1 0 IHAFMP COc1ccc(C(=O)N2CCc3cc4[nH+]ccc(N5CC[N@H+]6CCC[C@H]6C5)c4cc32)cc1 ZINC000045167980 563122488 /nfs/dbraw/zinc/12/24/88/563122488.db2.gz INDHOQTZMJKQLU-FQEVSTJZSA-N 2 1 428.536 3.731 1 0 IHAFMP CC[N@H+]1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC([C@H]5CCC[NH2+]5)CC4)cc3)cc2C1 ZINC000096284382 563197273 /nfs/dbraw/zinc/19/72/73/563197273.db2.gz OBWFOTDCVMCZMZ-RUZDIDTESA-N 2 1 446.595 3.879 1 0 IHAFMP COc1ccc(CN2C(=O)[C@@H]3[C@H](c4ccc(C(N)=[NH2+])cc4)[N@@H+]4CCC[C@H]4[C@@H]3[C@H]2C(C)C)cc1 ZINC000016051886 563020783 /nfs/dbraw/zinc/02/07/83/563020783.db2.gz XETNTDPUFDNJKX-BDUWWWMKSA-N 2 1 446.595 3.798 1 0 in-vitro IHAFMP O=C(N[C@H]1CC[N@@H+](CCc2ccc(O[C@H]3CC[NH2+]C3)cc2)C1)c1ccc(Cl)c(Cl)c1 ZINC000045195412 563124418 /nfs/dbraw/zinc/12/44/18/563124418.db2.gz XRAQQNYURCYEBT-ICSRJNTNSA-N 2 1 448.394 3.781 1 0 IHAFMP Cc1cc(C(=O)N[C@H]2CC[N@H+](Cc3ccc(OCCC[NH+](C)C)cc3)C2)ccc1Cl ZINC000028474996 563055745 /nfs/dbraw/zinc/05/57/45/563055745.db2.gz DNIACSKOVXUBCP-NRFANRHFSA-N 2 1 429.992 3.983 1 0 IHAFMP CN(c1cccc2nc(C[NH+]3CCC[C@H]4CCc5cccnc5[C@H]43)cn21)[C@H]1CC[N@H+](C)C1 ZINC000036479478 563095560 /nfs/dbraw/zinc/09/55/60/563095560.db2.gz ICZPLMCVXJLMHV-YBXDKENTSA-N 2 1 430.600 3.769 1 0 IHAFMP CN(c1cccc2nc(C[NH+]3CCC[C@H]4CCc5cccnc5[C@H]43)cn21)[C@H]1CC[N@@H+](C)C1 ZINC000036479478 563095562 /nfs/dbraw/zinc/09/55/62/563095562.db2.gz ICZPLMCVXJLMHV-YBXDKENTSA-N 2 1 430.600 3.769 1 0 IHAFMP CN(c1cccc2nc(C[N@@H+]3CCC[C@H]4CCc5cccnc5[C@H]43)cn21)[C@H]1CC[NH+](C)C1 ZINC000036479478 563095563 /nfs/dbraw/zinc/09/55/63/563095563.db2.gz ICZPLMCVXJLMHV-YBXDKENTSA-N 2 1 430.600 3.769 1 0 IHAFMP CN(c1cccc2nc(C[N@H+]3CCC[C@H]4CCc5cccnc5[C@H]43)cn21)[C@H]1CC[NH+](C)C1 ZINC000036479478 563095565 /nfs/dbraw/zinc/09/55/65/563095565.db2.gz ICZPLMCVXJLMHV-YBXDKENTSA-N 2 1 430.600 3.769 1 0 IHAFMP CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCC[N@@H+]3CN1CC[NH+](Cc2ccccc2)CC1 ZINC000095583297 563188175 /nfs/dbraw/zinc/18/81/75/563188175.db2.gz PPZSMQGNJNLWDG-VYKTZEHYSA-N 2 1 444.623 3.992 1 0 IHAFMP CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCC[N@H+]3CN1CC[NH+](Cc2ccccc2)CC1 ZINC000095583297 563188176 /nfs/dbraw/zinc/18/81/76/563188176.db2.gz PPZSMQGNJNLWDG-VYKTZEHYSA-N 2 1 444.623 3.992 1 0 IHAFMP CNC(=[NH2+])c1ccc(NC(=[NH2+])c2ccc(NC(=N)c3ccc(C(=[NH2+])NC)cc3)cc2)cc1 ZINC000017353894 563021902 /nfs/dbraw/zinc/02/19/02/563021902.db2.gz QJLHNRAQNJMUCT-UHFFFAOYSA-N 3 1 426.528 3.651 1 0 IHAFMP CCCCC(=O)OC[C@@]1(C)CCc2c(C)c(OC(=O)[C@@H]([NH3+])CCCC[NH3+])c(C)c(C)c2O1 ZINC000026488557 563032472 /nfs/dbraw/zinc/03/24/72/563032472.db2.gz IQMKMAOCOPOWPG-NBGIEHNGSA-N 2 1 448.604 3.791 1 0 IHAFMP C[N@H+](Cc1ncc2ccccc2c1CNC(=O)[C@H]1CCC[NH+]1C)[C@H]1CCCc2cccnc21 ZINC000049071609 563137913 /nfs/dbraw/zinc/13/79/13/563137913.db2.gz IRBOGXGBKXNRNU-LOSJGSFVSA-N 2 1 443.595 3.850 1 0 IHAFMP C[N@@H+](Cc1ncc2ccccc2c1CNC(=O)[C@H]1CCC[NH+]1C)[C@H]1CCCc2cccnc21 ZINC000049071609 563137915 /nfs/dbraw/zinc/13/79/15/563137915.db2.gz IRBOGXGBKXNRNU-LOSJGSFVSA-N 2 1 443.595 3.850 1 0 IHAFMP C[NH+](Cc1ncc2ccccc2c1CNC(=O)[C@H]1CCC[N@@H+]1C)[C@H]1CCCc2cccnc21 ZINC000049071609 563137917 /nfs/dbraw/zinc/13/79/17/563137917.db2.gz IRBOGXGBKXNRNU-LOSJGSFVSA-N 2 1 443.595 3.850 1 0 IHAFMP C[NH+](Cc1ncc2ccccc2c1CNC(=O)[C@H]1CCC[N@H+]1C)[C@H]1CCCc2cccnc21 ZINC000049071609 563137918 /nfs/dbraw/zinc/13/79/18/563137918.db2.gz IRBOGXGBKXNRNU-LOSJGSFVSA-N 2 1 443.595 3.850 1 0 IHAFMP O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@@]2(CC[N@@H+](C[C@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000073219335 563170397 /nfs/dbraw/zinc/17/03/97/563170397.db2.gz VCFBUZYRXPVGQV-QYBDOPJKSA-N 2 1 432.543 3.911 1 0 IHAFMP CC(C)[C@@H]1[C@H]2[C@@H]3CCC[N@H+]3[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]2C(=O)N1Cc1ccc(F)cc1 ZINC000096941633 563200326 /nfs/dbraw/zinc/20/03/26/563200326.db2.gz TUXQJCGZSSXZQA-NLPWIYRPSA-N 2 1 434.559 3.928 1 0 IHAFMP O=C(NCc1cccc(-c2cccc(C[N@@H+]3CCC[NH2+]CC3)c2)c1)c1ccc2c(c1)OCO2 ZINC000040952683 563114166 /nfs/dbraw/zinc/11/41/66/563114166.db2.gz UKAFLVCFAOWFQE-UHFFFAOYSA-N 2 1 443.547 3.808 1 0 IHAFMP O=C(NCc1cccc(-c2cccc(C[N@H+]3CCC[NH2+]CC3)c2)c1)c1ccc2c(c1)OCO2 ZINC000040952683 563114167 /nfs/dbraw/zinc/11/41/67/563114167.db2.gz UKAFLVCFAOWFQE-UHFFFAOYSA-N 2 1 443.547 3.808 1 0 IHAFMP c1c(C[N@@H+]2CCC[C@H]3CCc4cccnc4[C@H]32)nc2cccc(N3CC[NH+]4CCC[C@@H]4C3)n12 ZINC000049066858 563137262 /nfs/dbraw/zinc/13/72/62/563137262.db2.gz JQRMXKBXTJQYNI-AIUHUKMKSA-N 2 1 442.611 3.913 1 0 IHAFMP c1c(C[N@H+]2CCC[C@H]3CCc4cccnc4[C@H]32)nc2cccc(N3CC[NH+]4CCC[C@@H]4C3)n12 ZINC000049066858 563137263 /nfs/dbraw/zinc/13/72/63/563137263.db2.gz JQRMXKBXTJQYNI-AIUHUKMKSA-N 2 1 442.611 3.913 1 0 IHAFMP c1c(C[NH+]2CCC[C@H]3CCc4cccnc4[C@H]32)nc2cccc(N3CC[N@@H+]4CCC[C@@H]4C3)n12 ZINC000049066858 563137264 /nfs/dbraw/zinc/13/72/64/563137264.db2.gz JQRMXKBXTJQYNI-AIUHUKMKSA-N 2 1 442.611 3.913 1 0 IHAFMP c1c(C[NH+]2CCC[C@H]3CCc4cccnc4[C@H]32)nc2cccc(N3CC[N@H+]4CCC[C@@H]4C3)n12 ZINC000049066858 563137265 /nfs/dbraw/zinc/13/72/65/563137265.db2.gz JQRMXKBXTJQYNI-AIUHUKMKSA-N 2 1 442.611 3.913 1 0 IHAFMP NCC[NH2+]Cc1ccc(Cn2c3cc(Cl)c(Cl)cc3nc2C2CC[NH2+]CC2)cc1 ZINC000022042867 563025433 /nfs/dbraw/zinc/02/54/33/563025433.db2.gz OYVHRNFNKKWIBV-UHFFFAOYSA-N 2 1 432.399 3.907 1 0 IHAFMP COc1cc2nc(Nc3ccccc3C)c3c[nH+]cn3c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000073160484 563169384 /nfs/dbraw/zinc/16/93/84/563169384.db2.gz QQJDWLLWXHFVJA-JXMROGBWSA-N 2 1 430.512 3.999 1 0 IHAFMP CCCCC(=O)OC[C@]1(C)CCc2c(C)c(OC(=O)[C@@H]([NH3+])CCCC[NH3+])c(C)c(C)c2O1 ZINC000026488562 563032470 /nfs/dbraw/zinc/03/24/70/563032470.db2.gz IQMKMAOCOPOWPG-CPJSRVTESA-N 2 1 448.604 3.791 1 0 IHAFMP NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCC[N@@H+]23)cc1 ZINC000096941639 563200285 /nfs/dbraw/zinc/20/02/85/563200285.db2.gz GDBJMSYBFCDSOT-NQQQLTFYSA-N 2 1 438.522 3.632 1 0 IHAFMP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@H+](CC[C@H]3CCCS3)CC1=O)C2 ZINC000038149875 563096626 /nfs/dbraw/zinc/09/66/26/563096626.db2.gz JDFGTSZHKOFGPM-BJKOFHAPSA-N 2 1 429.674 3.816 1 0 IHAFMP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@@H+](CC[C@H]3CCCS3)CC1=O)C2 ZINC000038149875 563096628 /nfs/dbraw/zinc/09/66/28/563096628.db2.gz JDFGTSZHKOFGPM-BJKOFHAPSA-N 2 1 429.674 3.816 1 0 IHAFMP C[NH+]1CCN(c2cc(C(F)(F)F)cc(COCC3(c4ccccc4)CC[NH2+]CC3)n2)CC1 ZINC000095589014 563189571 /nfs/dbraw/zinc/18/95/71/563189571.db2.gz YXYOQVJTKQKSTM-UHFFFAOYSA-N 2 1 448.533 3.690 1 0 IHAFMP CC(C)[NH+]1CCC(N2CC[N@@H+](Cc3ccc4c(c3)Cc3ccccc3-4)C[C@@H]2CCO)CC1 ZINC000020451339 563024989 /nfs/dbraw/zinc/02/49/89/563024989.db2.gz LDEVHCPXQKLGFW-SANMLTNESA-N 2 1 433.640 3.999 1 0 IHAFMP CCC[N@@H+](CCCC[NH+]1CCN(c2ccccc2)CC1)[C@@H]1CCc2nc(N)sc2C1 ZINC000040880528 563109756 /nfs/dbraw/zinc/10/97/56/563109756.db2.gz AHNMVVBJGPOWFW-OAQYLSRUSA-N 2 1 427.662 3.897 1 0 in-vivo IHAFMP C[NH+](C)CCCNc1nc(NCc2ccc(F)cc2)[nH+]c(NCc2ccc(F)cc2)n1 ZINC000073200516 563170323 /nfs/dbraw/zinc/17/03/23/563170323.db2.gz ZOJBIQIDWSBSBO-UHFFFAOYSA-N 2 1 427.503 3.738 1 0 IHAFMP [NH3+]CC1(O)CC[NH+](Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1 ZINC000028822123 563065566 /nfs/dbraw/zinc/06/55/66/563065566.db2.gz SWFXUXPWVKGLTC-UHFFFAOYSA-N 2 1 439.781 3.967 1 0 IHAFMP CC(C)NC(=[NH2+])c1ccc2[nH]c(CCc3nc4ccc(C(=[NH2+])NC(C)C)cc4[nH]3)nc2c1 ZINC000029462454 563080179 /nfs/dbraw/zinc/08/01/79/563080179.db2.gz QPGBMLPFBMIDMS-UHFFFAOYSA-N 2 1 430.560 3.871 1 0 IHAFMP COCC[N@H+](C)CCc1ccc(-n2cc(-c3cccc(OC)c3)c3c2nc[nH+]c3N)cc1 ZINC000040899192 563110844 /nfs/dbraw/zinc/11/08/44/563110844.db2.gz FAMYHPWZEGLNRZ-UHFFFAOYSA-N 2 1 431.540 3.799 1 0 IHAFMP COCC[N@@H+](C)CCc1ccc(-n2cc(-c3cccc(OC)c3)c3c2nc[nH+]c3N)cc1 ZINC000040899192 563110845 /nfs/dbraw/zinc/11/08/45/563110845.db2.gz FAMYHPWZEGLNRZ-UHFFFAOYSA-N 2 1 431.540 3.799 1 0 IHAFMP C[NH+](C)C12C[C@@H](c3ccccc3)C([C@H](c3ccccc3)C1)[N@@H+](CCN1CC[NH+](C)CC1)CC2 ZINC000073198842 563170101 /nfs/dbraw/zinc/17/01/01/563170101.db2.gz BUVBJYNPGBWJPU-QEYWNGHMSA-N 3 1 446.683 3.970 1 0 IHAFMP CN1CCN(CC[N@@H+]2CCC3([NH+](C)C)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000073198842 563170102 /nfs/dbraw/zinc/17/01/02/563170102.db2.gz BUVBJYNPGBWJPU-QEYWNGHMSA-N 2 1 446.683 3.970 1 0 IHAFMP CN1CCN(CC[N@H+]2CCC3([NH+](C)C)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000073198842 563170103 /nfs/dbraw/zinc/17/01/03/563170103.db2.gz BUVBJYNPGBWJPU-QEYWNGHMSA-N 2 1 446.683 3.970 1 0 IHAFMP O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@]2(CC[N@@H+](C[C@@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000082157920 563173795 /nfs/dbraw/zinc/17/37/95/563173795.db2.gz VCFBUZYRXPVGQV-WXTAPIANSA-N 2 1 432.543 3.911 1 0 IHAFMP c1nc2ccccn2c1[C@@H]1C[N@@H+]2CCC[C@@H]2c2cc(OCCC[NH+]3CCOCC3)ccc21 ZINC000028903575 563069196 /nfs/dbraw/zinc/06/91/96/563069196.db2.gz ZQTMZQQRQHGNJG-DNQXCXABSA-N 2 1 432.568 3.718 1 0 IHAFMP c1nc2ccccn2c1[C@@H]1C[N@H+]2CCC[C@@H]2c2cc(OCCC[NH+]3CCOCC3)ccc21 ZINC000028903575 563069198 /nfs/dbraw/zinc/06/91/98/563069198.db2.gz ZQTMZQQRQHGNJG-DNQXCXABSA-N 2 1 432.568 3.718 1 0 IHAFMP CCC[N@@H+](CCCC[NH+]1CCN(c2ccccc2)CC1)[C@H]1CCc2nc(N)sc2C1 ZINC000040880532 563109783 /nfs/dbraw/zinc/10/97/83/563109783.db2.gz AHNMVVBJGPOWFW-NRFANRHFSA-N 2 1 427.662 3.897 1 0 in-vivo IHAFMP O=C(C[NH+]1CCCC1)Nc1ccc(Sc2ccc(NC(=O)C[NH+]3CCCC3)cc2)cc1 ZINC000066101455 563158360 /nfs/dbraw/zinc/15/83/60/563158360.db2.gz BOTBWXNTJJKURB-UHFFFAOYSA-N 2 1 438.597 3.906 1 0 IHAFMP O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000013644886 562998662 /nfs/dbraw/zinc/99/86/62/562998662.db2.gz JNYGGMNIHMIHGW-UHFFFAOYSA-N 2 1 449.603 3.594 1 0 IHAFMP COc1ccc([C@H]2C[N@@H+](C)Cc3cc(OCCCN4CC[NH+](C5CC5)CC4)ccc32)cc1 ZINC000028818120 563064778 /nfs/dbraw/zinc/06/47/78/563064778.db2.gz UESRDXOTUAFPQL-HHHXNRCGSA-N 2 1 435.612 3.821 1 0 IHAFMP COc1ccc([C@H]2C[N@H+](C)Cc3cc(OCCC[NH+]4CCN(C5CC5)CC4)ccc32)cc1 ZINC000028818120 563064779 /nfs/dbraw/zinc/06/47/79/563064779.db2.gz UESRDXOTUAFPQL-HHHXNRCGSA-N 2 1 435.612 3.821 1 0 IHAFMP COc1ccc([C@H]2C[N@@H+](C)Cc3cc(OCCC[NH+]4CCN(C5CC5)CC4)ccc32)cc1 ZINC000028818120 563064780 /nfs/dbraw/zinc/06/47/80/563064780.db2.gz UESRDXOTUAFPQL-HHHXNRCGSA-N 2 1 435.612 3.821 1 0 IHAFMP CCc1[nH+]c2ccc(C(=O)N(C)CCC[NH+](C)C)cn2c1N(C)CCCc1ccccc1 ZINC000061906751 563148656 /nfs/dbraw/zinc/14/86/56/563148656.db2.gz RBFRDKTTZFVPFR-UHFFFAOYSA-N 2 1 435.616 3.989 3 0 IHAFMP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(c3)OCCO5)C4)c2c1 ZINC000028703194 563061564 /nfs/dbraw/zinc/06/15/64/563061564.db2.gz FGNGPJZCJPWKPC-LJQANCHMSA-N 2 1 442.519 3.847 1 0 IHAFMP Cc1ccc(O)c(Cn2c3cccc(C)c3[nH+]c2NC2CCN(CC[NH+]3CCCC3)CC2)n1 ZINC000028710369 563062449 /nfs/dbraw/zinc/06/24/49/563062449.db2.gz WVUGWEAHJZJKDW-UHFFFAOYSA-N 2 1 448.615 3.774 1 0 IHAFMP CC[N@H+]1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC([NH+]5CCCC5)CC4)cc3)cc2C1 ZINC000096284384 563197262 /nfs/dbraw/zinc/19/72/62/563197262.db2.gz WLYODYRGAADTOM-UHFFFAOYSA-N 2 1 446.595 3.975 1 0 IHAFMP c1ccc(CNCc2ccc(CC3CC[NH2+]CCc4cccc(n4)CC[NH2+]CC3)cc2)nc1 ZINC000034012958 563085328 /nfs/dbraw/zinc/08/53/28/563085328.db2.gz RXEILOHDOXOJEK-UHFFFAOYSA-N 2 1 443.639 3.683 1 0 IHAFMP C[NH2+]CCN1CN(c2ccccc2)C2(CC[NH+](Cc3c(Cl)cccc3Cl)CC2)C1=O ZINC000040874231 563109290 /nfs/dbraw/zinc/10/92/90/563109290.db2.gz FACAOOJHBRIGQV-UHFFFAOYSA-N 2 1 447.410 3.854 1 0 IHAFMP [NH3+]Cc1n[nH]nc1-c1ccc2c(c1)[nH]nc2-c1cc2cc(C[NH+]3CCC(F)CC3)ccc2[nH]1 ZINC000014949277 563015561 /nfs/dbraw/zinc/01/55/61/563015561.db2.gz PTTHTNNSSNKMSD-UHFFFAOYSA-N 2 1 444.518 3.889 1 0 IHAFMP Cc1ccc(CNC(=O)[C@H](CCC[NH3+])Nc2nc(NCC3CCCCC3)[nH+]cc2C)cc1 ZINC000045227990 563125641 /nfs/dbraw/zinc/12/56/41/563125641.db2.gz LOAFOBQABKEZDO-QFIPXVFZSA-N 2 1 438.620 3.921 1 0 IHAFMP NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCC[N@@H+]23)cc1 ZINC000016051910 563020827 /nfs/dbraw/zinc/02/08/27/563020827.db2.gz NZWWYNXVMVTCCT-SXYSDOLCSA-N 2 1 442.485 3.537 1 0 IHAFMP COc1ccc2[nH+]ccc(-n3ncc4c3CC[C@H]([NH2+]Cc3ccc5c(c3)OCCO5)C4)c2c1 ZINC000028703196 563061601 /nfs/dbraw/zinc/06/16/01/563061601.db2.gz MVWGUNGHFFTYIP-IBGZPJMESA-N 2 1 442.519 3.847 1 0 IHAFMP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H]([NH2+]Cc3ccc5c(c3)OCCO5)C4)c2c1 ZINC000028703192 563061612 /nfs/dbraw/zinc/06/16/12/563061612.db2.gz FGNGPJZCJPWKPC-IBGZPJMESA-N 2 1 442.519 3.847 1 0 IHAFMP C[NH+]1CCN(c2cccc3nc(C[N@@H+](CC4CC4)[C@H]4CCCc5cccnc54)cn32)CC1 ZINC000045256396 563127327 /nfs/dbraw/zinc/12/73/27/563127327.db2.gz ZNYNQVPNMSPERK-QHCPKHFHSA-N 2 1 430.600 3.771 1 0 IHAFMP C[N@H+](Cc1ccccc1)C[C@@H]1CC[NH+](CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1 ZINC000013794112 563007050 /nfs/dbraw/zinc/00/70/50/563007050.db2.gz DWFQDOFCYOGPNR-QHCPKHFHSA-N 2 1 428.584 3.804 1 0 IHAFMP C[NH+](Cc1ccccc1)C[C@@H]1CC[N@H+](CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1 ZINC000013794112 563007052 /nfs/dbraw/zinc/00/70/52/563007052.db2.gz DWFQDOFCYOGPNR-QHCPKHFHSA-N 2 1 428.584 3.804 1 0 IHAFMP C[NH+](Cc1ccccc1)C[C@@H]1CC[N@@H+](CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1 ZINC000013794112 563007054 /nfs/dbraw/zinc/00/70/54/563007054.db2.gz DWFQDOFCYOGPNR-QHCPKHFHSA-N 2 1 428.584 3.804 1 0 IHAFMP C[N@H+]1CCc2c(cccc2C(=O)NCC2([NH+]3CCN(c4ccccc4)CC3)CCCCC2)C1 ZINC000095590555 563190095 /nfs/dbraw/zinc/19/00/95/563190095.db2.gz DIKKTLPJDURHSW-UHFFFAOYSA-N 2 1 446.639 3.929 1 0 IHAFMP CC[N@H+]1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC([C@@H]5CCC[NH2+]5)CC4)cc3)cc2C1 ZINC000096284381 563197269 /nfs/dbraw/zinc/19/72/69/563197269.db2.gz OBWFOTDCVMCZMZ-VWLOTQADSA-N 2 1 446.595 3.879 1 0 IHAFMP NC(=[NH2+])c1ccc(OCCCOc2ccc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)cc2)cc1 ZINC000026745091 563036316 /nfs/dbraw/zinc/03/63/16/563036316.db2.gz WQLMTEDWPLOZEM-UHFFFAOYSA-N 2 1 428.496 3.646 1 0 IHAFMP O=C(N[C@H]1C=CC=C[NH2+]1)N[C@@H]1CCCC[C@H]1C[N@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1 ZINC000028520381 563055942 /nfs/dbraw/zinc/05/59/42/563055942.db2.gz JJXWIXOUYRXGJG-ZQRMPTRQSA-N 2 1 426.580 3.937 1 0 IHAFMP O=C(N[C@H]1C=CC=C[NH2+]1)N[C@@H]1CCCC[C@H]1C[N@@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1 ZINC000028520381 563055943 /nfs/dbraw/zinc/05/59/43/563055943.db2.gz JJXWIXOUYRXGJG-ZQRMPTRQSA-N 2 1 426.580 3.937 1 0 IHAFMP COc1ccc2nccc([C@@H](O)C[NH2+]CCC[N@H+](C)CCOc3cc(F)cc(F)c3)c2c1 ZINC000045229686 563125946 /nfs/dbraw/zinc/12/59/46/563125946.db2.gz CRMJFEMLEMWZQK-DEOSSOPVSA-N 2 1 445.510 3.546 1 0 IHAFMP COc1ccc2nccc([C@@H](O)C[NH2+]CCC[N@@H+](C)CCOc3cc(F)cc(F)c3)c2c1 ZINC000045229686 563125947 /nfs/dbraw/zinc/12/59/47/563125947.db2.gz CRMJFEMLEMWZQK-DEOSSOPVSA-N 2 1 445.510 3.546 1 0 IHAFMP O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@@]2(CC[N@@H+](C[C@@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000073219334 563170414 /nfs/dbraw/zinc/17/04/14/563170414.db2.gz VCFBUZYRXPVGQV-DWXRJYCRSA-N 2 1 432.543 3.911 1 0 IHAFMP COc1ccc2[nH+]ccc(-n3ncc4c3CC[C@@H]([NH2+]Cc3ccc5c(c3)OCCO5)C4)c2c1 ZINC000028703198 563061662 /nfs/dbraw/zinc/06/16/62/563061662.db2.gz MVWGUNGHFFTYIP-LJQANCHMSA-N 2 1 442.519 3.847 1 0 IHAFMP COCC[N@H+]1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4[NH3+])n3)cc2CC1 ZINC000072174846 563165275 /nfs/dbraw/zinc/16/52/75/563165275.db2.gz BRCAAXPOGGBGLV-NHCUHLMSSA-N 2 1 445.011 3.602 1 0 IHAFMP O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@]2(CC[N@@H+](C[C@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000082157921 563173849 /nfs/dbraw/zinc/17/38/49/563173849.db2.gz VCFBUZYRXPVGQV-HFJWLAOPSA-N 2 1 432.543 3.911 1 0 IHAFMP FC1(F)CCC[NH2+]CCN(Cc2ccc(CNCc3ccccn3)cc2)CC[NH2+]CCC1 ZINC000022451141 563025556 /nfs/dbraw/zinc/02/55/56/563025556.db2.gz GKJYLJLZQLRHLX-UHFFFAOYSA-N 2 1 445.602 3.562 1 0 IHAFMP C[NH+](C)CCCNc1cc(-c2cccc(C[NH2+]CCN3CCOCC3)c2)nc2ccccc21 ZINC000028640887 563060187 /nfs/dbraw/zinc/06/01/87/563060187.db2.gz SRNMIIUPPCZVAH-UHFFFAOYSA-N 2 1 447.627 3.687 1 0 IHAFMP Cc1ccc2c(c1)[nH+]c(N(C)C)nc2NCc1ccc(NC(=O)C2CC[NH+](C)CC2)cc1 ZINC000045245321 563126469 /nfs/dbraw/zinc/12/64/69/563126469.db2.gz DEGWZSAUWFEANH-UHFFFAOYSA-N 2 1 432.572 3.897 1 0 IHAFMP CCN1CC[NH+](Cc2ccc(-c3cc4c(ncnc4[C@](C)([NH3+])c4ccccc4)[nH]3)cc2)CC1 ZINC000064573539 563156512 /nfs/dbraw/zinc/15/65/12/563156512.db2.gz PPIPOUYCZVENKK-HHHXNRCGSA-N 2 1 440.595 3.985 1 0 IHAFMP CN(c1cccc2nc(C[NH+]3CCC[C@H]4CCc5cccnc5[C@H]43)cn21)[C@@H]1CC[N@H+](C)C1 ZINC000036479479 563095484 /nfs/dbraw/zinc/09/54/84/563095484.db2.gz ICZPLMCVXJLMHV-HXAGEGRHSA-N 2 1 430.600 3.769 1 0 IHAFMP CN(c1cccc2nc(C[NH+]3CCC[C@H]4CCc5cccnc5[C@H]43)cn21)[C@@H]1CC[N@@H+](C)C1 ZINC000036479479 563095486 /nfs/dbraw/zinc/09/54/86/563095486.db2.gz ICZPLMCVXJLMHV-HXAGEGRHSA-N 2 1 430.600 3.769 1 0 IHAFMP CN(c1cccc2nc(C[N@@H+]3CCC[C@H]4CCc5cccnc5[C@H]43)cn21)[C@@H]1CC[NH+](C)C1 ZINC000036479479 563095487 /nfs/dbraw/zinc/09/54/87/563095487.db2.gz ICZPLMCVXJLMHV-HXAGEGRHSA-N 2 1 430.600 3.769 1 0 IHAFMP CN(c1cccc2nc(C[N@H+]3CCC[C@H]4CCc5cccnc5[C@H]43)cn21)[C@@H]1CC[NH+](C)C1 ZINC000036479479 563095489 /nfs/dbraw/zinc/09/54/89/563095489.db2.gz ICZPLMCVXJLMHV-HXAGEGRHSA-N 2 1 430.600 3.769 1 0 IHAFMP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@H+](CC[C@@H]3CCCS3)CC1=O)C2 ZINC000038149874 563096613 /nfs/dbraw/zinc/09/66/13/563096613.db2.gz JDFGTSZHKOFGPM-ZEQRLZLVSA-N 2 1 429.674 3.816 1 0 IHAFMP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@@H+](CC[C@@H]3CCCS3)CC1=O)C2 ZINC000038149874 563096615 /nfs/dbraw/zinc/09/66/15/563096615.db2.gz JDFGTSZHKOFGPM-ZEQRLZLVSA-N 2 1 429.674 3.816 1 0 IHAFMP Cc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCC[NH+]2CCCC2)[nH+]1 ZINC000045230847 563126228 /nfs/dbraw/zinc/12/62/28/563126228.db2.gz RAJYHZHMEMJDIS-QHCPKHFHSA-N 2 1 444.583 3.955 1 0 IHAFMP COc1ccc([C@@H]2C[N@@H+](C)Cc3cc(OCCCN4CC[NH+](C5CC5)CC4)ccc32)cc1 ZINC000028818118 563064800 /nfs/dbraw/zinc/06/48/00/563064800.db2.gz UESRDXOTUAFPQL-MHZLTWQESA-N 2 1 435.612 3.821 1 0 IHAFMP COc1ccc([C@@H]2C[N@H+](C)Cc3cc(OCCC[NH+]4CCN(C5CC5)CC4)ccc32)cc1 ZINC000028818118 563064802 /nfs/dbraw/zinc/06/48/02/563064802.db2.gz UESRDXOTUAFPQL-MHZLTWQESA-N 2 1 435.612 3.821 1 0 IHAFMP COc1ccc([C@@H]2C[N@@H+](C)Cc3cc(OCCC[NH+]4CCN(C5CC5)CC4)ccc32)cc1 ZINC000028818118 563064804 /nfs/dbraw/zinc/06/48/04/563064804.db2.gz UESRDXOTUAFPQL-MHZLTWQESA-N 2 1 435.612 3.821 1 0 IHAFMP c1c(C[N@@H+]2CCC[C@H]3CCc4cccnc4[C@H]32)nc2cccc(N3CC[NH+]4CCC[C@H]4C3)n12 ZINC000036477683 563095515 /nfs/dbraw/zinc/09/55/15/563095515.db2.gz JQRMXKBXTJQYNI-MYIHVTGJSA-N 2 1 442.611 3.913 1 0 IHAFMP c1c(C[N@H+]2CCC[C@H]3CCc4cccnc4[C@H]32)nc2cccc(N3CC[NH+]4CCC[C@H]4C3)n12 ZINC000036477683 563095517 /nfs/dbraw/zinc/09/55/17/563095517.db2.gz JQRMXKBXTJQYNI-MYIHVTGJSA-N 2 1 442.611 3.913 1 0 IHAFMP c1c(C[NH+]2CCC[C@H]3CCc4cccnc4[C@H]32)nc2cccc(N3CC[N@@H+]4CCC[C@H]4C3)n12 ZINC000036477683 563095518 /nfs/dbraw/zinc/09/55/18/563095518.db2.gz JQRMXKBXTJQYNI-MYIHVTGJSA-N 2 1 442.611 3.913 1 0 IHAFMP c1c(C[NH+]2CCC[C@H]3CCc4cccnc4[C@H]32)nc2cccc(N3CC[N@H+]4CCC[C@H]4C3)n12 ZINC000036477683 563095520 /nfs/dbraw/zinc/09/55/20/563095520.db2.gz JQRMXKBXTJQYNI-MYIHVTGJSA-N 2 1 442.611 3.913 1 0 IHAFMP Cc1cc(-c2cccc(C[NH2+]C3CC[NH+](C)CC3)c2)ccc1S(=O)(=O)NC1CCC1 ZINC000045168328 563122573 /nfs/dbraw/zinc/12/25/73/563122573.db2.gz FKBIKBZOQUYSLN-UHFFFAOYSA-N 2 1 427.614 3.677 1 0 IHAFMP CC(C)[N@@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3C[NH3+])CC2)C1 ZINC000028959630 563070715 /nfs/dbraw/zinc/07/07/15/563070715.db2.gz ZAMJOUGYZXXDBD-XZOQPEGZSA-N 2 1 441.019 3.571 1 0 IHAFMP CCc1[nH+]c2ccc(C(=O)N(CC)CC[NH+](C)C)cn2c1N(C)CCCc1ccccc1 ZINC000061898624 563147687 /nfs/dbraw/zinc/14/76/87/563147687.db2.gz IAIYJLMRLUDRAW-UHFFFAOYSA-N 2 1 435.616 3.989 3 0 IHAFMP CCc1[nH+]c2ccc(C(=O)N(CC)CC[NH+](C)C)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061926518 563149979 /nfs/dbraw/zinc/14/99/79/563149979.db2.gz RMMOEWQPUKTUIU-UHFFFAOYSA-N 2 1 437.588 3.565 3 0 IHAFMP