smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1Br)CC[N@@H+](CCCC[NH+](C)C)C[C@@H]2c1ccccc1 ZINC000013743892 563003677 /nfs/dbraw/zinc/00/36/77/563003677.db2.gz HXQUNKIFYHBJDP-OAQYLSRUSA-N 2 1 431.418 4.790 1 0 IJAFMP CC(C)C[NH+](CCCN1CCN(CCCNc2cc[nH+]c3ccccc23)CC1)CC(C)C ZINC000027212453 563041085 /nfs/dbraw/zinc/04/10/85/563041085.db2.gz FDBZPYUMWJSWJE-UHFFFAOYSA-N 2 1 439.692 4.659 1 0 IJAFMP C[NH+]1CCN(c2ccc(-c3cc(NCCCC[NH+]4CCCC4)c4ccccc4n3)cc2)CC1 ZINC000028247811 563052216 /nfs/dbraw/zinc/05/22/16/563052216.db2.gz KUVVWDBCEHHCAU-UHFFFAOYSA-N 2 1 443.639 4.942 1 0 IJAFMP Brc1cc(Br)cc(C[NH2+]CCCNc2[nH]c3ccccc3[nH+]2)c1 ZINC000028360266 563053459 /nfs/dbraw/zinc/05/34/59/563053459.db2.gz ZTVZIIKZPSBWFX-UHFFFAOYSA-N 2 1 438.167 4.680 1 0 IJAFMP COc1ccc([C@@H]2C[N@@H+](C)Cc3cc(OCCC[NH+]4CCC(F)(F)CC4)ccc32)cc1 ZINC000028818033 563064899 /nfs/dbraw/zinc/06/48/99/563064899.db2.gz BSDHAHZVUCTDKG-DEOSSOPVSA-N 2 1 430.539 4.773 1 0 IJAFMP C[NH+](C)C12C[C@H](OC(=O)C[NH+]3CCCC3)C([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2 ZINC000028863296 563067082 /nfs/dbraw/zinc/06/70/82/563067082.db2.gz YKKIOWWYLWUABG-DUUZSFGBSA-N 2 1 432.608 4.676 1 0 IJAFMP C[NH2+]Cc1cc(C(=O)N2CCC[N@H+](C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1 ZINC000029129266 563075357 /nfs/dbraw/zinc/07/53/57/563075357.db2.gz HASNZFFRDSPBMJ-UHFFFAOYSA-N 2 1 439.625 4.539 1 0 IJAFMP CC[NH+](CC)CC(=O)O[C@@H]1CC2([NH+](C)C)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2 ZINC000040587835 563105572 /nfs/dbraw/zinc/10/55/72/563105572.db2.gz UEUBYTWMTBOKMC-UOHAHCRKSA-N 2 1 434.624 4.922 1 0 IJAFMP C[NH+](C)C12C[C@@H](c3ccc(Cl)cc3)C([C@H](c3ccc(Cl)cc3)C1)[N@H+](CC(N)=O)CC2 ZINC000045484750 563134229 /nfs/dbraw/zinc/13/42/29/563134229.db2.gz CVIGCSYDCXORNJ-CQNRZJDLSA-N 2 1 446.422 4.515 1 0 IJAFMP C[NH+](C)C12C[C@@H](c3ccc(Cl)cc3)C([C@H](c3ccc(Cl)cc3)C1)[N@@H+](CC(N)=O)CC2 ZINC000045484750 563134231 /nfs/dbraw/zinc/13/42/31/563134231.db2.gz CVIGCSYDCXORNJ-CQNRZJDLSA-N 2 1 446.422 4.515 1 0 IJAFMP CC[C@H](C)CNC(=O)c1cncc(-c2ccc(C[NH+]3CCC([NH+]4CCCC4)CC3)cc2)c1 ZINC000045322069 563130269 /nfs/dbraw/zinc/13/02/69/563130269.db2.gz QXSSQQIJOMKZSJ-NRFANRHFSA-N 2 1 434.628 4.585 1 0 IJAFMP C[NH2+]Cc1cc(C(=O)N2CC[NH+](C3CCC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1 ZINC000029131169 563075576 /nfs/dbraw/zinc/07/55/76/563075576.db2.gz ODHBRFGOHMIIEN-UHFFFAOYSA-N 2 1 448.394 4.815 1 0 IJAFMP CC1(C)O[C@@]2([C@@H]3C[C@@H](Cc4ccc(N)[nH+]c4)CC4(CCCC4)C3)CC[C@@H]1[C@]([NH3+])(CCO)C2 ZINC000085543138 291388363 /nfs/dbraw/zinc/38/83/63/291388363.db2.gz PNLVLSOGXIYPRO-RXVNJIABSA-N 2 1 441.660 4.611 1 0 biogenic,in-vitro IJAFMP CC[NH+](CC)CCC[C@@H](C)[NH2+]CCCN1CCN(c2cc[nH+]c3cc(Cl)ccc32)CC1 ZINC000026661224 563035003 /nfs/dbraw/zinc/03/50/03/563035003.db2.gz JQHRWRIOBSOZIY-OAQYLSRUSA-N 3 1 446.083 4.500 1 0 IJAFMP C[N@H+](Cc1cccc(F)c1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)cc[nH+]2)CC1 ZINC000045202621 563125099 /nfs/dbraw/zinc/12/50/99/563125099.db2.gz KYYVBFKRMJXIHY-UHFFFAOYSA-N 2 1 436.506 4.713 1 0 IJAFMP C[N@@H+](Cc1cccc(F)c1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)cc[nH+]2)CC1 ZINC000045202621 563125100 /nfs/dbraw/zinc/12/51/00/563125100.db2.gz KYYVBFKRMJXIHY-UHFFFAOYSA-N 2 1 436.506 4.713 1 0 IJAFMP COc1cc2[nH+]c(NCCC[NH+]3CCCCC3)nc(NCc3ccccc3)c2cc1OC ZINC000045231307 563126222 /nfs/dbraw/zinc/12/62/22/563126222.db2.gz WKVHHVRBPPHPPI-UHFFFAOYSA-N 2 1 435.572 4.547 1 0 IJAFMP CCCC[C@H](C[NH2+]Cc1ccccc1)N1CC[N@@H+](CC(C)C)[C@H](Cc2ccc(O)cc2)C1 ZINC000045287027 563128412 /nfs/dbraw/zinc/12/84/12/563128412.db2.gz RMCKEXDLSBTPAH-KAYWLYCHSA-N 2 1 437.672 4.926 1 0 IJAFMP CN(CCCC[N@@H+](C)CCCC[NH+]1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000006010399 562945783 /nfs/dbraw/zinc/94/57/83/562945783.db2.gz ASLPMKYZXMBXKC-UHFFFAOYSA-N 2 1 428.448 4.582 1 0 IJAFMP C[N@H+](Cc1ccccc1)CC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013765978 563005587 /nfs/dbraw/zinc/00/55/87/563005587.db2.gz ARJKYPLGKHVBPE-UHFFFAOYSA-N 2 1 442.611 4.525 1 0 IJAFMP C[NH+](C)CCCNc1nc(NCCC2=CCCCC2)[nH+]c(NCCC2=CCCCC2)n1 ZINC000073200510 563170341 /nfs/dbraw/zinc/17/03/41/563170341.db2.gz DGJGVBXSAKSZDP-UHFFFAOYSA-N 2 1 427.641 4.840 1 0 IJAFMP COc1cc2[nH+]c(NCCC[NH+]3CCCC3)nc(NC3CCCCCC3)c2cc1OC ZINC000040835274 563107171 /nfs/dbraw/zinc/10/71/71/563107171.db2.gz RWSDXGHFXHEFKF-UHFFFAOYSA-N 2 1 427.593 4.680 1 0 IJAFMP Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(C[NH+]2CCC3(CCC[NH2+]3)CC2)cc1 ZINC000040917135 563111513 /nfs/dbraw/zinc/11/15/13/563111513.db2.gz LZBKXQAVFZXXKI-UHFFFAOYSA-N 2 1 440.591 4.906 1 0 IJAFMP C[N@H+]1CCC[C@H]1CCNc1cc(-c2ccc(N3CC[NH+](C)CC3)cc2)[nH+]c2ccccc12 ZINC000028240095 563052140 /nfs/dbraw/zinc/05/21/40/563052140.db2.gz DJGHRRCZAKYAFO-QFIPXVFZSA-N 3 1 429.612 4.550 1 0 IJAFMP C[N@@H+]1CCC[C@H]1CCNc1cc(-c2ccc(N3CC[NH+](C)CC3)cc2)nc2ccccc21 ZINC000028240095 563052141 /nfs/dbraw/zinc/05/21/41/563052141.db2.gz DJGHRRCZAKYAFO-QFIPXVFZSA-N 2 1 429.612 4.550 1 0 IJAFMP C[N@H+]1CCC[C@H]1CCNc1cc(-c2ccc(N3CC[NH+](C)CC3)cc2)nc2ccccc21 ZINC000028240095 563052142 /nfs/dbraw/zinc/05/21/42/563052142.db2.gz DJGHRRCZAKYAFO-QFIPXVFZSA-N 2 1 429.612 4.550 1 0 IJAFMP O=C(NC[C@H]1CCC[N@H+](C2CC[NH+](CC3CCCCC3)CC2)C1)c1ccc2ncccc2c1 ZINC000028472194 563055579 /nfs/dbraw/zinc/05/55/79/563055579.db2.gz JWJCLXLJNHPBMJ-HSZRJFAPSA-N 2 1 448.655 4.721 1 0 IJAFMP O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCC[N@H+]1Cc1ccc2ccccc2c1 ZINC000028895233 563068733 /nfs/dbraw/zinc/06/87/33/563068733.db2.gz YNBDRJOERIPZSR-MHZLTWQESA-N 2 1 427.592 4.585 1 0 IJAFMP C[C@@H]1CCC[C@H](C)[N@@H+]1CCCCCN1c2ccccc2O[C@H](c2cccc(C(N)=[NH2+])c2)C1=O ZINC000002022545 562925601 /nfs/dbraw/zinc/92/56/01/562925601.db2.gz OQIVOCNUKJDXKR-OHUGHZGNSA-N 2 1 448.611 4.871 1 0 IJAFMP C[C@]1(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC[N@@H+]1Cc1ccc2ccccc2c1 ZINC000061902504 563147750 /nfs/dbraw/zinc/14/77/50/563147750.db2.gz RPQMQURCAKLHKJ-MUUNZHRXSA-N 2 1 427.592 4.585 3 0 IJAFMP C[C@]1(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC[N@H+]1Cc1ccc2ccccc2c1 ZINC000061902504 563147751 /nfs/dbraw/zinc/14/77/51/563147751.db2.gz RPQMQURCAKLHKJ-MUUNZHRXSA-N 2 1 427.592 4.585 3 0 IJAFMP C[C@@H]1CCC[C@H](C)[N@@H+]1CCCCCN1c2ccccc2O[C@@H](c2cccc(C(N)=[NH2+])c2)C1=O ZINC000003981732 562940351 /nfs/dbraw/zinc/94/03/51/562940351.db2.gz OQIVOCNUKJDXKR-DFIYOIEZSA-N 2 1 448.611 4.871 1 0 IJAFMP COc1cccc(C[N@@H+]2CCC[C@@H]2[C@H](O)C[NH2+]C(C)(C)Cc2ccc3ccccc3c2)c1 ZINC000028564726 563057823 /nfs/dbraw/zinc/05/78/23/563057823.db2.gz FSGXGDDEFDQJGN-KAYWLYCHSA-N 2 1 432.608 4.785 1 0 IJAFMP COc1cccc(C[N@H+]2CCC[C@@H]2[C@H](O)C[NH2+]C(C)(C)Cc2ccc3ccccc3c2)c1 ZINC000028564726 563057825 /nfs/dbraw/zinc/05/78/25/563057825.db2.gz FSGXGDDEFDQJGN-KAYWLYCHSA-N 2 1 432.608 4.785 1 0 IJAFMP COc1ccc([C@H]2C[N@@H+](C)Cc3cc(OCCC[NH+]4CCC(F)(F)CC4)ccc32)cc1 ZINC000028818035 563064817 /nfs/dbraw/zinc/06/48/17/563064817.db2.gz BSDHAHZVUCTDKG-XMMPIXPASA-N 2 1 430.539 4.773 1 0 IJAFMP C[NH2+]Cc1cc(C(=O)N2CCC[N@H+](C3CC3)CC2)ccc1Oc1ccccc1C(F)(F)F ZINC000029129948 563075497 /nfs/dbraw/zinc/07/54/97/563075497.db2.gz BPYJWNTUBNVSJN-UHFFFAOYSA-N 2 1 447.501 4.527 1 0 IJAFMP C[NH2+]Cc1cc(C(=O)N2CCC[N@H+](C3CC3)CC2)ccc1Oc1ccc(C(F)(F)F)cc1 ZINC000029129938 563075509 /nfs/dbraw/zinc/07/55/09/563075509.db2.gz DMKNBJGZUPGVEW-UHFFFAOYSA-N 2 1 447.501 4.527 1 0 IJAFMP COc1cc2[nH+]c(N(C)C3CCCC3)nc(NCCCCC[NH+]3CCCC3)c2cc1OC ZINC000095493503 563180640 /nfs/dbraw/zinc/18/06/40/563180640.db2.gz WXENRLJCEOSCNM-UHFFFAOYSA-N 2 1 441.620 4.704 1 0 IJAFMP CCOc1c(Br)cc(Cl)cc1C[NH2+]CCCNc1[nH]c2ccccc2[nH+]1 ZINC000028368342 563053686 /nfs/dbraw/zinc/05/36/86/563053686.db2.gz OHZOOJAXIPTFRU-UHFFFAOYSA-N 2 1 437.769 4.969 1 0 IJAFMP O=C(NC[C@@H]1CCC[N@H+](C2CC[NH+](CC3CCCCC3)CC2)C1)c1ccc2ncccc2c1 ZINC000028472191 563055537 /nfs/dbraw/zinc/05/55/37/563055537.db2.gz JWJCLXLJNHPBMJ-QHCPKHFHSA-N 2 1 448.655 4.721 1 0 IJAFMP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@H+](CCC3CCCCC3)CC1=O)C2 ZINC000036126697 563091187 /nfs/dbraw/zinc/09/11/87/563091187.db2.gz GMYLXTMMWJHQOZ-SANMLTNESA-N 2 1 425.661 4.500 1 0 IJAFMP CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CC[N@@H+](CCC3CCCCC3)CC1=O)C2 ZINC000036126697 563091189 /nfs/dbraw/zinc/09/11/89/563091189.db2.gz GMYLXTMMWJHQOZ-SANMLTNESA-N 2 1 425.661 4.500 1 0 IJAFMP COCC[NH2+]Cc1ccc(-c2ccccc2C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000045323935 563130777 /nfs/dbraw/zinc/13/07/77/563130777.db2.gz XVKKFKSBTFNFJN-UHFFFAOYSA-N 3 1 443.635 4.844 1 0 IJAFMP C[C@@]1(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC[N@@H+]1Cc1ccc2ccccc2c1 ZINC000061902505 563147773 /nfs/dbraw/zinc/14/77/73/563147773.db2.gz RPQMQURCAKLHKJ-NDEPHWFRSA-N 2 1 427.592 4.585 3 0 IJAFMP C[C@@]1(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC[N@H+]1Cc1ccc2ccccc2c1 ZINC000061902505 563147774 /nfs/dbraw/zinc/14/77/74/563147774.db2.gz RPQMQURCAKLHKJ-NDEPHWFRSA-N 2 1 427.592 4.585 3 0 IJAFMP C[NH+]1CCC[C@H]1c1ccc[n+](CCCCCCCC[n+]2cccc([C@@H]3CCC[N@@H+]3C)c2)c1 ZINC000013859941 563012431 /nfs/dbraw/zinc/01/24/31/563012431.db2.gz CWGSBSDVENZCNI-NSOVKSMOSA-N 4 1 436.688 4.836 1 0 IJAFMP CN1CCC[C@H]1c1ccc[n+](CCCCCCCC[n+]2cccc([C@@H]3CCC[N@@H+]3C)c2)c1 ZINC000013859941 563012435 /nfs/dbraw/zinc/01/24/35/563012435.db2.gz CWGSBSDVENZCNI-NSOVKSMOSA-N 3 1 436.688 4.836 1 0 IJAFMP CN1CCC[C@H]1c1ccc[n+](CCCCCCCC[n+]2cccc([C@@H]3CCC[N@H+]3C)c2)c1 ZINC000013859941 563012437 /nfs/dbraw/zinc/01/24/37/563012437.db2.gz CWGSBSDVENZCNI-NSOVKSMOSA-N 3 1 436.688 4.836 1 0 IJAFMP c1cc(CNCCC[NH2+]CCCCCCC[NH2+]CCC[NH2+]Cc2ccsc2)cs1 ZINC000027648149 563045153 /nfs/dbraw/zinc/04/51/53/563045153.db2.gz JXJKBKPUXGTMFD-UHFFFAOYSA-N 3 1 436.735 4.599 1 0 IJAFMP c1cc(C[NH2+]CCC[NH2+]CCCCCCC[NH2+]CCC[NH2+]Cc2ccsc2)cs1 ZINC000027648149 563045154 /nfs/dbraw/zinc/04/51/54/563045154.db2.gz JXJKBKPUXGTMFD-UHFFFAOYSA-N 4 1 436.735 4.599 1 0 IJAFMP C[NH+](C)C12C[C@@H](OC(=O)C[NH+]3CCCC3)C([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 ZINC000040592262 563105582 /nfs/dbraw/zinc/10/55/82/563105582.db2.gz YKKIOWWYLWUABG-UOHAHCRKSA-N 2 1 432.608 4.676 1 0 IJAFMP CCOc1ccc([C@@H]2C[N@@H+](C)Cc3cc(OCCC[NH+]4CCC(F)CC4)ccc32)cc1 ZINC000028893005 563068625 /nfs/dbraw/zinc/06/86/25/563068625.db2.gz IUSJINNBGHLFTG-SANMLTNESA-N 2 1 426.576 4.865 1 0 IJAFMP Brc1cc(C[NH2+]CCCNc2[nH]c3ccccc3[nH+]2)sc1Br ZINC000045196284 563124612 /nfs/dbraw/zinc/12/46/12/563124612.db2.gz NAPURCVWDONFRP-UHFFFAOYSA-N 2 1 444.196 4.741 1 0 IJAFMP Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(C[NH+]2CCC3(CCC[NH2+]3)CC2)cc1 ZINC000040898188 563110733 /nfs/dbraw/zinc/11/07/33/563110733.db2.gz STMBXLNGRWZRFX-UHFFFAOYSA-N 2 1 446.620 4.968 1 0 IJAFMP C[C@@H]1CCC[C@H](C)[N@@H+]1CCCCCN1c2ccccc2O[C@H](c2ccc(C(N)=[NH2+])cc2)C1=O ZINC000013834498 563011993 /nfs/dbraw/zinc/01/19/93/563011993.db2.gz YPXOVUQIYGTCJX-OHUGHZGNSA-N 2 1 448.611 4.871 1 0 IJAFMP CC[NH+](CC)CCC[C@H](C)[NH2+]CCCN1CCN(c2cc[nH+]c3cc(Cl)ccc32)CC1 ZINC000026661228 563034935 /nfs/dbraw/zinc/03/49/35/563034935.db2.gz JQHRWRIOBSOZIY-NRFANRHFSA-N 3 1 446.083 4.500 1 0 IJAFMP C[NH+](C)CCCCCNc1cc(-c2ccc(N3CC[NH+](C)CC3)cc2)nc2ccccc21 ZINC000028240088 563052122 /nfs/dbraw/zinc/05/21/22/563052122.db2.gz LAGKLFAMXTWUMF-UHFFFAOYSA-N 2 1 431.628 4.797 1 0 IJAFMP CN(c1cc(NC(=O)c2ccc(F)cc2)ccn1)C1CCN(Cc2cccc(F)c2)CC1 ZINC000045193596 563124067 /nfs/dbraw/zinc/12/40/67/563124067.db2.gz BJAURVWWHXIFNS-UHFFFAOYSA-N 2 1 436.506 4.713 1 0 IJAFMP C[N@H+]1CCC[C@@H]1CCNc1cc(-c2ccc(N3CC[NH+](C)CC3)cc2)[nH+]c2ccccc12 ZINC000028240101 563052109 /nfs/dbraw/zinc/05/21/09/563052109.db2.gz DJGHRRCZAKYAFO-JOCHJYFZSA-N 3 1 429.612 4.550 1 0 IJAFMP C[N@@H+]1CCC[C@@H]1CCNc1cc(-c2ccc(N3CC[NH+](C)CC3)cc2)nc2ccccc21 ZINC000028240101 563052110 /nfs/dbraw/zinc/05/21/10/563052110.db2.gz DJGHRRCZAKYAFO-JOCHJYFZSA-N 2 1 429.612 4.550 1 0 IJAFMP C[N@H+]1CCC[C@@H]1CCNc1cc(-c2ccc(N3CC[NH+](C)CC3)cc2)nc2ccccc21 ZINC000028240101 563052111 /nfs/dbraw/zinc/05/21/11/563052111.db2.gz DJGHRRCZAKYAFO-JOCHJYFZSA-N 2 1 429.612 4.550 1 0 IJAFMP CC[NH+](CC)CC(=O)O[C@@H]1CC2([NH+](C)C)C[C@H](c3ccccc3)C1[C@@H](c1ccccc1)C2 ZINC000028863247 563067078 /nfs/dbraw/zinc/06/70/78/563067078.db2.gz UEUBYTWMTBOKMC-OPCUNRFSSA-N 2 1 434.624 4.922 1 0 IJAFMP C[N@H+](Cc1cccc(F)c1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)cc[nH+]2)CC1 ZINC000045201489 563124731 /nfs/dbraw/zinc/12/47/31/563124731.db2.gz CJKRXRGCBDILIZ-UHFFFAOYSA-N 2 1 436.506 4.713 1 0 IJAFMP C[N@@H+](Cc1cccc(F)c1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)cc[nH+]2)CC1 ZINC000045201489 563124733 /nfs/dbraw/zinc/12/47/33/563124733.db2.gz CJKRXRGCBDILIZ-UHFFFAOYSA-N 2 1 436.506 4.713 1 0 IJAFMP C[NH+](C)CCOc1ccc(-c2[nH]c3nc[nH+]c(NC[C@@H]4CCCO4)c3c2C2=CCCC2)cc1 ZINC000084687970 563175964 /nfs/dbraw/zinc/17/59/64/563175964.db2.gz UGWUZQMVZBEBRJ-NRFANRHFSA-N 2 1 447.583 4.724 1 0 IJAFMP C[NH2+]Cc1cc(C(=O)N2CCC[N@H+](C3CC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1 ZINC000029129204 563075387 /nfs/dbraw/zinc/07/53/87/563075387.db2.gz ANDYBNKRXGVQGP-UHFFFAOYSA-N 2 1 448.394 4.815 1 0 IJAFMP Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(C[NH+]2CCC3(CCC[NH2+]3)CC2)cc1 ZINC000040403495 563101105 /nfs/dbraw/zinc/10/11/05/563101105.db2.gz VEXQHQFUNPNAIM-UHFFFAOYSA-N 2 1 446.620 4.968 1 0 IJAFMP COCC[NH2+]Cc1ccc(-c2ccc(C[NH2+]C3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000045188684 563123091 /nfs/dbraw/zinc/12/30/91/563123091.db2.gz WCEPNUSVUFFGJS-UHFFFAOYSA-N 3 1 443.635 4.844 1 0 IJAFMP COCC[NH2+]Cc1cccc(-c2cccc(C[NH2+]C3CC[NH+](Cc4ccccc4)CC3)c2)c1 ZINC000045195047 563124267 /nfs/dbraw/zinc/12/42/67/563124267.db2.gz YDDFUTZUPMTYAH-UHFFFAOYSA-N 3 1 443.635 4.844 1 0 IJAFMP COc1cc2[nH+]c(NC3CCCC3)nc(NCCCCC[NH+]3CCCC3)c2cc1OC ZINC000095493485 563180588 /nfs/dbraw/zinc/18/05/88/563180588.db2.gz ITXYQLWXFUNFCZ-UHFFFAOYSA-N 2 1 427.593 4.680 1 0 IJAFMP COCC[NH2+]Cc1ccc(-c2cccc(C[NH2+]C3CC[NH+](Cc4ccccc4)CC3)c2)cc1 ZINC000045210560 563125330 /nfs/dbraw/zinc/12/53/30/563125330.db2.gz VINXJWPEQYYTEU-UHFFFAOYSA-N 3 1 443.635 4.844 1 0 IJAFMP C[C@@H]1CCC[C@H](C)[N@@H+]1CCCCCN1c2ccccc2O[C@@H](c2ccc(C(N)=[NH2+])cc2)C1=O ZINC000013834499 563011979 /nfs/dbraw/zinc/01/19/79/563011979.db2.gz YPXOVUQIYGTCJX-DFIYOIEZSA-N 2 1 448.611 4.871 1 0 IJAFMP CCC[NH+](CCC)CCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000022453613 563025619 /nfs/dbraw/zinc/02/56/19/563025619.db2.gz SZGHIAIVDAQRBI-UHFFFAOYSA-N 3 1 446.083 4.820 1 0 IJAFMP COCC[NH2+]Cc1cccc(-c2ccc(C[NH2+]C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000045229010 563125837 /nfs/dbraw/zinc/12/58/37/563125837.db2.gz NTHPMRVICYTYNE-UHFFFAOYSA-N 3 1 443.635 4.844 1 0 IJAFMP C[N@H+]1CCC[C@H]1CC[NH2+]Cc1ccc(-c2ccc(C[NH2+]CCc3ccccc3)cn2)cc1 ZINC000045229968 563126138 /nfs/dbraw/zinc/12/61/38/563126138.db2.gz KCRKOTOSRREGTR-MHZLTWQESA-N 3 1 428.624 4.655 1 0 IJAFMP C[N@@H+]1CCC[C@H]1CCNCc1ccc(-c2ccc(C[NH2+]CCc3ccccc3)cn2)cc1 ZINC000045229968 563126139 /nfs/dbraw/zinc/12/61/39/563126139.db2.gz KCRKOTOSRREGTR-MHZLTWQESA-N 2 1 428.624 4.655 1 0 IJAFMP C[N@H+]1CCC[C@H]1CCNCc1ccc(-c2ccc(C[NH2+]CCc3ccccc3)cn2)cc1 ZINC000045229968 563126140 /nfs/dbraw/zinc/12/61/40/563126140.db2.gz KCRKOTOSRREGTR-MHZLTWQESA-N 2 1 428.624 4.655 1 0 IJAFMP CCOc1ccc([C@H]2C[N@@H+](C)Cc3cc(OCCC[NH+]4CCC(F)CC4)ccc32)cc1 ZINC000028893012 563068617 /nfs/dbraw/zinc/06/86/17/563068617.db2.gz IUSJINNBGHLFTG-AREMUKBSSA-N 2 1 426.576 4.865 1 0 IJAFMP COc1cc2c(cc1Br)CC[N@@H+](CCCC[NH+](C)C)C[C@H]2c1ccccc1 ZINC000013743893 563003764 /nfs/dbraw/zinc/00/37/64/563003764.db2.gz HXQUNKIFYHBJDP-NRFANRHFSA-N 2 1 431.418 4.790 1 0 IJAFMP C[NH2+]Cc1cc(C(=O)N2CC[NH+](C(C)C)CC2)ccc1Oc1ccc(Cl)c(Cl)c1 ZINC000029131240 563075617 /nfs/dbraw/zinc/07/56/17/563075617.db2.gz NZBRXUBKIJFZOJ-UHFFFAOYSA-N 2 1 436.383 4.671 1 0 IJAFMP COc1cc2[nH+]c(N3CCCC3)nc(NCCCCC[NH+]3CCCCCC3)c2cc1OC ZINC000095493500 563180637 /nfs/dbraw/zinc/18/06/37/563180637.db2.gz GYZVUFQZNHISNP-UHFFFAOYSA-N 2 1 441.620 4.705 1 0 IJAFMP c1csc(CNCCC[NH2+]CCCCCCC[NH2+]CCC[NH2+]Cc2cccs2)c1 ZINC000027643688 563045085 /nfs/dbraw/zinc/04/50/85/563045085.db2.gz RMHAAKJQTGQTDB-UHFFFAOYSA-N 3 1 436.735 4.599 1 0 IJAFMP C[N@H+]1CCC[C@@H]1CC[NH2+]Cc1ccc(-c2ccc(C[NH2+]CCc3ccccc3)cn2)cc1 ZINC000045229965 563126090 /nfs/dbraw/zinc/12/60/90/563126090.db2.gz KCRKOTOSRREGTR-HHHXNRCGSA-N 3 1 428.624 4.655 1 0 IJAFMP C[N@@H+]1CCC[C@@H]1CCNCc1ccc(-c2ccc(C[NH2+]CCc3ccccc3)cn2)cc1 ZINC000045229965 563126092 /nfs/dbraw/zinc/12/60/92/563126092.db2.gz KCRKOTOSRREGTR-HHHXNRCGSA-N 2 1 428.624 4.655 1 0 IJAFMP C[N@H+]1CCC[C@@H]1CCNCc1ccc(-c2ccc(C[NH2+]CCc3ccccc3)cn2)cc1 ZINC000045229965 563126094 /nfs/dbraw/zinc/12/60/94/563126094.db2.gz KCRKOTOSRREGTR-HHHXNRCGSA-N 2 1 428.624 4.655 1 0 IJAFMP CCc1[nH+]c2ccc(C(=O)NCC3CCCCC3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061906258 563148554 /nfs/dbraw/zinc/14/85/54/563148554.db2.gz HZFRQUXUYLXYLK-UHFFFAOYSA-N 2 1 441.664 4.621 3 0 IJAFMP