smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(Cc3[nH]c(C)c[nH+]3)cc2)cc1OC ZINC000026019713 563028683 /nfs/dbraw/zinc/02/86/83/563028683.db2.gz LISSQGZPXPIKHH-FQEVSTJZSA-N 2 2 425.529 2.898 1 0 IFAFLP COC(=O)[C@H](Cc1c[nH+]c(C2CCCCC2)[nH]1)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12 ZINC000045300522 563129107 /nfs/dbraw/zinc/12/91/07/563129107.db2.gz CNFDLVIRGIJEBV-FPOVZHCZSA-N 2 2 437.544 2.709 1 0 IFAFLP COC(=O)[C@H](Cc1c[nH]c(C2CCCCC2)[nH+]1)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12 ZINC000045300522 563129108 /nfs/dbraw/zinc/12/91/08/563129108.db2.gz CNFDLVIRGIJEBV-FPOVZHCZSA-N 2 2 437.544 2.709 1 0 IFAFLP CC(=O)Nc1ccc(O)cc1OC[C@@H]([NH3+])C[NH+]1CCC2(Cc3cc(F)ccc3O2)CC1 ZINC000095587095 563189405 /nfs/dbraw/zinc/18/94/05/563189405.db2.gz UWEYNQXFNSDIPC-SFHVURJKSA-N 2 2 429.492 2.666 1 0 IFAFLP CCn1c2ccccc2n(CCOCCOCCn2c3ccccc3n(CC)c2=[NH2+])c1=[NH2+] ZINC000019901283 563023269 /nfs/dbraw/zinc/02/32/69/563023269.db2.gz FSBAHSGCRODNJN-UHFFFAOYSA-N 2 2 436.560 2.931 1 0 IFAFLP COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(COCc3[nH]cc[nH+]3)cc2)cc1OC ZINC000026016725 563028607 /nfs/dbraw/zinc/02/86/07/563028607.db2.gz WIUVXBXPMGFAFT-FQEVSTJZSA-N 2 2 441.528 2.716 1 0 IFAFLP Cc1nn(C)c(N(C)C(=O)C[NH2+]CCC[N@H+]2CCCC[C@H]2C)c1C(=O)c1ccccc1F ZINC000029391932 563078942 /nfs/dbraw/zinc/07/89/42/563078942.db2.gz GGEQDQCYQDLBJR-QGZVFWFLSA-N 2 2 443.567 2.916 1 0 IFAFLP Cc1nn(C)c(N(C)C(=O)C[NH2+]CCC[N@@H+]2CCCC[C@H]2C)c1C(=O)c1ccccc1F ZINC000029391932 563078944 /nfs/dbraw/zinc/07/89/44/563078944.db2.gz GGEQDQCYQDLBJR-QGZVFWFLSA-N 2 2 443.567 2.916 1 0 IFAFLP COC(=O)N(CCO[C@H]1C[NH2+]C[C@H]1Cc1cc(C)cc(N)[nH+]1)CCc1cccc(F)c1 ZINC000045347261 563132021 /nfs/dbraw/zinc/13/20/21/563132021.db2.gz CPNHSUGXRYGSRP-NQIIRXRSSA-N 2 2 430.524 2.570 1 0 IFAFLP CCc1[nH+]c2ccc(C(=O)N3CC[NH+](C)CC3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061895535 563147089 /nfs/dbraw/zinc/14/70/89/563147089.db2.gz KCGDMJBCSPDOJF-UHFFFAOYSA-N 3 2 428.625 2.698 3 0 IFAFLP COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(OCc3[nH]cc[nH+]3)cc2)cc1OC ZINC000026016702 563028586 /nfs/dbraw/zinc/02/85/86/563028586.db2.gz ODGPSYXKAIIGPG-GOSISDBHSA-N 2 2 427.501 2.578 1 0 IFAFLP Cc1nn(C)c(N(C)C(=O)C[NH2+]CCC[N@H+]2CCCC[C@@H]2C)c1C(=O)c1ccccc1F ZINC000029391935 563078996 /nfs/dbraw/zinc/07/89/96/563078996.db2.gz GGEQDQCYQDLBJR-KRWDZBQOSA-N 2 2 443.567 2.916 1 0 IFAFLP Cc1nn(C)c(N(C)C(=O)C[NH2+]CCC[N@@H+]2CCCC[C@@H]2C)c1C(=O)c1ccccc1F ZINC000029391935 563078998 /nfs/dbraw/zinc/07/89/98/563078998.db2.gz GGEQDQCYQDLBJR-KRWDZBQOSA-N 2 2 443.567 2.916 1 0 IFAFLP C[NH+](C)CC(C)(C)CNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012705563 562982962 /nfs/dbraw/zinc/98/29/62/562982962.db2.gz XLZXIHLNWHQIBB-QHCPKHFHSA-N 2 2 436.600 2.748 3 0 IFAFLP C[NH+](C)CC(C)(C)CNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012705563 562982963 /nfs/dbraw/zinc/98/29/63/562982963.db2.gz XLZXIHLNWHQIBB-QHCPKHFHSA-N 2 2 436.600 2.748 3 0 IFAFLP C[NH+]1CCN(c2ccc(S(=O)(=O)N(Cc3c[nH+]c[nH]3)CC3CCCCC3)cc2)CC1 ZINC000026651005 563034612 /nfs/dbraw/zinc/03/46/12/563034612.db2.gz RWVUVNXCQQCGST-UHFFFAOYSA-N 2 2 431.606 2.933 1 0 IFAFLP C[NH+]1CCN(c2ccc(S(=O)(=O)N(Cc3c[nH]c[nH+]3)CC3CCCCC3)cc2)CC1 ZINC000026651005 563034613 /nfs/dbraw/zinc/03/46/13/563034613.db2.gz RWVUVNXCQQCGST-UHFFFAOYSA-N 2 2 431.606 2.933 1 0 IFAFLP CC(C)(C)OC(=O)NCC(=O)N1CC[NH+](CCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000029213419 563076624 /nfs/dbraw/zinc/07/66/24/563076624.db2.gz IPYDDDASZOSCPF-UHFFFAOYSA-N 2 2 447.967 2.969 1 0 IFAFLP CC(=O)N1CC[NH+](Cc2ccc(-c3ccc(C[NH+]4CCN(C(C)=O)CC4)cc3)cc2)CC1 ZINC000040567877 563105147 /nfs/dbraw/zinc/10/51/47/563105147.db2.gz CJFGHABBIYKHNJ-UHFFFAOYSA-N 2 2 434.584 2.682 1 0 IFAFLP COc1ccc2cc3[n+](cc2c1OCC[NH+]1CCOCC1)CCc1cc2c(cc1-3)OCO2 ZINC000064512271 563154075 /nfs/dbraw/zinc/15/40/75/563154075.db2.gz GTTYISATBJDXPB-UHFFFAOYSA-N 2 2 435.500 2.799 1 0 IFAFLP C[NH+]1CCN(c2nc(NCCCc3ccccc3)[nH+]c(NCc3ccc(O)cc3)n2)CC1 ZINC000012353893 562981227 /nfs/dbraw/zinc/98/12/27/562981227.db2.gz RTJMIJZJDCZBFG-UHFFFAOYSA-N 2 2 433.560 2.986 1 0 IFAFLP COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(C)[nH+]3)cc2OC)cc1OC ZINC000026014630 563028492 /nfs/dbraw/zinc/02/84/92/563028492.db2.gz SCUMOKOIXRWFQB-LJQANCHMSA-N 2 2 441.528 2.983 1 0 IFAFLP C[NH+]1CCC=C(c2nsnc2OCCCOc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000027523783 563043014 /nfs/dbraw/zinc/04/30/14/563043014.db2.gz OKNSKIGDRJKLIR-UHFFFAOYSA-N 2 2 434.591 2.675 1 0 IFAFLP C[NH+]1CCC=C(c2nsnc2OCCCOc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000027523783 563043015 /nfs/dbraw/zinc/04/30/15/563043015.db2.gz OKNSKIGDRJKLIR-UHFFFAOYSA-N 2 2 434.591 2.675 1 0 IFAFLP NC(=O)C1CC[NH+](Cc2ccc(OCCC[NH+]3CCC(Cc4c[nH]c[nH+]4)CC3)cc2)CC1 ZINC000028570807 563059162 /nfs/dbraw/zinc/05/91/62/563059162.db2.gz XRGYDLMRCYFETA-UHFFFAOYSA-N 3 2 439.604 2.831 1 0 IFAFLP NC(=O)C1CC[NH+](Cc2ccc(OCCC[NH+]3CCC(Cc4c[nH+]c[nH]4)CC3)cc2)CC1 ZINC000028570807 563059164 /nfs/dbraw/zinc/05/91/64/563059164.db2.gz XRGYDLMRCYFETA-UHFFFAOYSA-N 3 2 439.604 2.831 1 0 IFAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]C[C@H](O)Cc4ccccc4)CC3)c2c1 ZINC000045322801 563130512 /nfs/dbraw/zinc/13/05/12/563130512.db2.gz SBYIPRFXNOLEKF-RLWLMLJZSA-N 2 2 435.568 2.934 1 0 IFAFLP C[NH+]1CCN(c2nc(N3CCc4ccccc4C3)[nH+]c(N3CCc4ccccc4C3)n2)CC1 ZINC000058494175 563143588 /nfs/dbraw/zinc/14/35/88/563143588.db2.gz GPVYLUYIZNGZRG-UHFFFAOYSA-N 2 2 441.583 2.749 1 0 IFAFLP C[NH+]1CCC([NH+]2CCN([C@H](c3nnnn3Cc3ccccc3)c3ccc(F)cc3)CC2)CC1 ZINC000058581557 563144960 /nfs/dbraw/zinc/14/49/60/563144960.db2.gz SKMWDKKKIZNIEI-DEOSSOPVSA-N 2 2 449.578 2.662 1 0 IFAFLP COC(=O)[C@@H]1CCC[N@@H+]1Cc1ccc2c(c1)C[NH+](Cc1ccc3c(c1)OCCO3)CCO2 ZINC000012131659 562980898 /nfs/dbraw/zinc/98/08/98/562980898.db2.gz SPPZQKAOARBCIC-NRFANRHFSA-N 2 2 438.524 2.990 1 0 IFAFLP COC(=O)[C@@H]1CCC[N@H+]1Cc1ccc2c(c1)C[NH+](Cc1ccc3c(c1)OCCO3)CCO2 ZINC000012131659 562980899 /nfs/dbraw/zinc/98/08/99/562980899.db2.gz SPPZQKAOARBCIC-NRFANRHFSA-N 2 2 438.524 2.990 1 0 IFAFLP COC(=O)[C@@H]1CCC[NH+]1Cc1ccc2c(c1)C[N@@H+](Cc1ccc3c(c1)OCCO3)CCO2 ZINC000012131659 562980901 /nfs/dbraw/zinc/98/09/01/562980901.db2.gz SPPZQKAOARBCIC-NRFANRHFSA-N 2 2 438.524 2.990 1 0 IFAFLP COC(=O)[C@@H]1CCC[NH+]1Cc1ccc2c(c1)C[N@H+](Cc1ccc3c(c1)OCCO3)CCO2 ZINC000012131659 562980903 /nfs/dbraw/zinc/98/09/03/562980903.db2.gz SPPZQKAOARBCIC-NRFANRHFSA-N 2 2 438.524 2.990 1 0 IFAFLP C[NH+](C)CC(C)(C)CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012705572 562982988 /nfs/dbraw/zinc/98/29/88/562982988.db2.gz XLZXIHLNWHQIBB-HSZRJFAPSA-N 2 2 436.600 2.748 3 0 IFAFLP C[NH+](C)CC(C)(C)CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012705572 562982989 /nfs/dbraw/zinc/98/29/89/562982989.db2.gz XLZXIHLNWHQIBB-HSZRJFAPSA-N 2 2 436.600 2.748 3 0 IFAFLP C[N@@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5ccccc5Cl)CC4)c(=O)c23)C1 ZINC000028529879 563057398 /nfs/dbraw/zinc/05/73/98/563057398.db2.gz OUCJGZCXQWDKNF-UHFFFAOYSA-N 2 2 444.004 2.922 1 0 IFAFLP C[N@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5ccccc5Cl)CC4)c(=O)c23)C1 ZINC000028529879 563057399 /nfs/dbraw/zinc/05/73/99/563057399.db2.gz OUCJGZCXQWDKNF-UHFFFAOYSA-N 2 2 444.004 2.922 1 0 IFAFLP [NH3+]C1CCN(c2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCC([NH3+])CC3)[nH+]2)CC1 ZINC000028703882 563061752 /nfs/dbraw/zinc/06/17/52/563061752.db2.gz XHMAYIHHCDOVGZ-UHFFFAOYSA-N 3 2 437.379 2.777 1 0 IFAFLP CCOC(=O)c1cc(Cl)cc(Cl)c1OCCCON1C(=[NH2+])NC(N)=[NH+]C1(C)C ZINC000045229408 563125819 /nfs/dbraw/zinc/12/58/19/563125819.db2.gz KNDIZSHEXFLXIB-UHFFFAOYSA-N 2 2 432.308 2.971 1 0 IFAFLP COc1cc2[nH+]c(N3CCC([NH+]4CCCC4)CC3)nc(N3CCOCC3)c2cc1OC ZINC000045495958 563134425 /nfs/dbraw/zinc/13/44/25/563134425.db2.gz UTMOORUXJLKCML-UHFFFAOYSA-N 2 2 427.549 2.548 1 0 IFAFLP O=C(NCC[NH2+]C[C@@H](O)COc1cccc2ccccc21)c1ccc(-n2cc[nH+]c2)cc1 ZINC000026734305 563036011 /nfs/dbraw/zinc/03/60/11/563036011.db2.gz ZXVYBVNQYMWTEB-JOCHJYFZSA-N 2 2 430.508 2.785 1 0 IFAFLP C[NH2+]CC[NH2+]Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2N)c1 ZINC000049050364 563136865 /nfs/dbraw/zinc/13/68/65/563136865.db2.gz MWQMYWYAOGIVAO-UHFFFAOYSA-N 2 2 446.477 2.712 1 0 IFAFLP O=C(C[NH+]1CCCC1)Nc1ccc(C(=O)c2ccc(NC(=O)C[NH+]3CCCC3)cc2)cc1 ZINC000066065963 563156983 /nfs/dbraw/zinc/15/69/83/563156983.db2.gz XTACCUFWMPDPED-UHFFFAOYSA-N 2 2 434.540 2.986 1 0 IFAFLP COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C[NH+]2CCOCC2)ccc1-n1c[nH+]c(C)c1 ZINC000095573951 563185297 /nfs/dbraw/zinc/18/52/97/563185297.db2.gz PXTKGOXMNWSPGV-HNLWVNFGSA-N 2 2 437.544 2.713 1 0 IFAFLP NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[N@@H+]2CCC3(F)F)cc1 ZINC000096941602 563200299 /nfs/dbraw/zinc/20/02/99/563200299.db2.gz OHTIKTQIPCMSCS-RDGPPVDQSA-N 2 2 442.441 2.675 1 0 IFAFLP NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[N@H+]2CCC3(F)F)cc1 ZINC000096941602 563200301 /nfs/dbraw/zinc/20/03/01/563200301.db2.gz OHTIKTQIPCMSCS-RDGPPVDQSA-N 2 2 442.441 2.675 1 0 IFAFLP O=C(N[C@@H]1C[NH+]2CCC1CC2)c1cccc2[nH]c(C[NH+]3CCN(c4ccccc4)CC3)nc21 ZINC000013539195 562992612 /nfs/dbraw/zinc/99/26/12/562992612.db2.gz VFTSEFLBACBUKF-HSZRJFAPSA-N 2 2 444.583 2.709 1 0 IFAFLP O=C(N[C@H]1C[NH+]2CCC1CC2)c1cccc2[nH]c(C[NH+]3CCN(c4ccccc4)CC3)nc21 ZINC000013539198 562992623 /nfs/dbraw/zinc/99/26/23/562992623.db2.gz VFTSEFLBACBUKF-QHCPKHFHSA-N 2 2 444.583 2.709 1 0 IFAFLP COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(OCc3[nH]cc[nH+]3)cc2)cc1OC ZINC000026016709 563028590 /nfs/dbraw/zinc/02/85/90/563028590.db2.gz ODGPSYXKAIIGPG-SFHVURJKSA-N 2 2 427.501 2.578 1 0 IFAFLP COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(Cc3[nH]c(C)c[nH+]3)cc2)cc1OC ZINC000026019706 563028675 /nfs/dbraw/zinc/02/86/75/563028675.db2.gz LISSQGZPXPIKHH-HXUWFJFHSA-N 2 2 425.529 2.898 1 0 IFAFLP [NH3+][C@H](CC1CCCCC1)C(=O)N1[C@H](C(=O)NCC=Cc2c[nH]c[nH+]2)C[C@@H]2CCCC[C@@H]21 ZINC000026668687 563035283 /nfs/dbraw/zinc/03/52/83/563035283.db2.gz YTJOGLVXBHDUCG-XTZNSWNESA-N 2 2 427.593 2.997 1 0 IFAFLP CN(C)C(=O)c1ccc(COc2ccc(N3C(=[NH2+])NC(=[NH2+])NC3(C)C)cc2Cl)cc1 ZINC000029219188 563076825 /nfs/dbraw/zinc/07/68/25/563076825.db2.gz NSIAKGMGHQNEQZ-UHFFFAOYSA-N 2 2 428.924 2.806 1 0 IFAFLP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000015944528 563020217 /nfs/dbraw/zinc/02/02/17/563020217.db2.gz LFGGDQPNGOIBFQ-UHFFFAOYSA-N 2 2 446.979 2.964 3 0 IFAFLP CC[N@H+](CCNc1cc[nH+]c2cc(Cl)ccc12)CCNS(=O)(=O)c1cccnc1 ZINC000040392975 563100097 /nfs/dbraw/zinc/10/00/97/563100097.db2.gz MUHPGBUAPKBBKF-UHFFFAOYSA-N 2 2 433.965 2.996 1 0 IFAFLP CC[N@@H+](CCNc1cc[nH+]c2cc(Cl)ccc12)CCNS(=O)(=O)c1cccnc1 ZINC000040392975 563100098 /nfs/dbraw/zinc/10/00/98/563100098.db2.gz MUHPGBUAPKBBKF-UHFFFAOYSA-N 2 2 433.965 2.996 1 0 IFAFLP CC(C)[NH+]1CCN(C(=O)c2ccc3c(C[NH+]4CCCCC4)cn(S(C)(=O)=O)c3c2)CC1 ZINC000064528203 563154777 /nfs/dbraw/zinc/15/47/77/563154777.db2.gz GHFVTTNBOLMPRU-UHFFFAOYSA-N 2 2 446.617 2.601 1 0 IFAFLP CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@](C(C)C)([NH+]2CCN(C(=O)OC(C)(C)C)CC2)C1 ZINC000066073632 563157204 /nfs/dbraw/zinc/15/72/04/563157204.db2.gz JLNGMGABULWYPG-AWWSKVOZSA-N 2 2 425.614 2.880 1 0 IFAFLP NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)C[N@@H+]32)cc1 ZINC000096941610 563200321 /nfs/dbraw/zinc/20/03/21/563200321.db2.gz JIYJIGMQAZXCQP-XWSJACJDSA-N 2 2 442.441 2.675 1 0 IFAFLP NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)C[N@H+]32)cc1 ZINC000096941610 563200322 /nfs/dbraw/zinc/20/03/22/563200322.db2.gz JIYJIGMQAZXCQP-XWSJACJDSA-N 2 2 442.441 2.675 1 0 IFAFLP COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3[nH]cc(C)[nH+]3)cc2OC)cc1OC ZINC000026014637 563028460 /nfs/dbraw/zinc/02/84/60/563028460.db2.gz SCUMOKOIXRWFQB-IBGZPJMESA-N 2 2 441.528 2.983 1 0 IFAFLP Oc1ccc(C[N@@H+]2CC[C@H](N3CC[NH+](CCc4ccccc4)CC3)[C@@H](O)C2)cc1Cl ZINC000045167623 563122496 /nfs/dbraw/zinc/12/24/96/563122496.db2.gz CCGFSZVKSQPTHE-UPVQGACJSA-N 2 2 429.992 2.841 1 0 IFAFLP Oc1ccc(C[N@H+]2CC[C@H](N3CC[NH+](CCc4ccccc4)CC3)[C@@H](O)C2)cc1Cl ZINC000045167623 563122497 /nfs/dbraw/zinc/12/24/97/563122497.db2.gz CCGFSZVKSQPTHE-UPVQGACJSA-N 2 2 429.992 2.841 1 0 IFAFLP COc1ccc2ncc(F)c(CC[N@@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc(F)cc4)C3)c2n1 ZINC000045189626 563123364 /nfs/dbraw/zinc/12/33/64/563123364.db2.gz ZCRKXKQXVMKXII-HRAATJIYSA-N 2 2 428.483 2.542 1 0 IFAFLP COc1ccc2ncc(F)c(CC[N@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc(F)cc4)C3)c2n1 ZINC000045189626 563123365 /nfs/dbraw/zinc/12/33/65/563123365.db2.gz ZCRKXKQXVMKXII-HRAATJIYSA-N 2 2 428.483 2.542 1 0 IFAFLP O=C(C[NH+]1CCN(c2cc[nH+]c(NCCc3ccc(Cl)cc3)n2)CC1)N1CCCCC1 ZINC000071318182 563162038 /nfs/dbraw/zinc/16/20/38/563162038.db2.gz UGDOVVZYCODAOQ-UHFFFAOYSA-N 2 2 442.995 2.919 1 0 IFAFLP COc1ccc(NC(C)=O)c(OC[C@@H]([NH3+])C[NH+]2CCC3(Cc4ccccc4O3)CC2)c1 ZINC000095592588 563190559 /nfs/dbraw/zinc/19/05/59/563190559.db2.gz VNNNTNKEXAIYHX-IBGZPJMESA-N 2 2 425.529 2.829 1 0 IFAFLP CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)[C@H]1c1cccc(-n2cc[nH+]c2)c1 ZINC000026744158 563036323 /nfs/dbraw/zinc/03/63/23/563036323.db2.gz SMAQHJDHWDHPFY-VLMSHNLISA-N 2 2 440.500 2.639 1 0 IFAFLP COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCCN(c4cccc[nH+]4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950403 563069500 /nfs/dbraw/zinc/06/95/00/563069500.db2.gz RMFJZIZJUUGTGP-MQSCRBSSSA-N 2 2 434.584 2.864 1 0 IFAFLP COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCCN(c4cccc[nH+]4)CC3)C[N@@H+](C)[C@@H]1C2 ZINC000028950403 563069502 /nfs/dbraw/zinc/06/95/02/563069502.db2.gz RMFJZIZJUUGTGP-MQSCRBSSSA-N 2 2 434.584 2.864 1 0 IFAFLP C[NH+]1CCN(c2ccc(-c3nc4ccccc4c(NCC[NH+]4CCOCC4)n3)cc2)CC1 ZINC000038347193 563097498 /nfs/dbraw/zinc/09/74/98/563097498.db2.gz DPBUIYRVIADVFD-UHFFFAOYSA-N 2 2 432.572 2.793 1 0 IFAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]C[C@@H](O)Cc4ccccc4)CC3)c2c1 ZINC000045322807 563130536 /nfs/dbraw/zinc/13/05/36/563130536.db2.gz SBYIPRFXNOLEKF-LVXARBLLSA-N 2 2 435.568 2.934 1 0 IFAFLP COc1ccc(NC(C)=O)c(OC[C@@H]([NH3+])C[NH+]2CCC3(Cc4cc(F)ccc4O3)CC2)c1 ZINC000095590616 563190090 /nfs/dbraw/zinc/19/00/90/563190090.db2.gz VJDQUMOMMQQPTR-IBGZPJMESA-N 2 2 443.519 2.969 1 0 IFAFLP [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCC=Cc1c[nH]c[nH+]1)C(c1ccccc1)c1ccccc1 ZINC000004805537 562943628 /nfs/dbraw/zinc/94/36/28/562943628.db2.gz CPRRWWFKLKISFM-ONEVPWEASA-N 2 2 443.551 2.690 1 0 IFAFLP CNc1nc(NCCC[NH2+]CCCCCCCCCCCC[NH2+]CCC[NH3+])nc(N)[nH+]1 ZINC000013864376 563013536 /nfs/dbraw/zinc/01/35/36/563013536.db2.gz LMVYTEGBSROKGU-UHFFFAOYSA-N 4 2 437.681 2.727 1 0 IFAFLP CNc1nc(N)[nH+]c(NCCC[NH2+]CCCCCCCCCCCC[NH2+]CCC[NH3+])n1 ZINC000013864376 563013538 /nfs/dbraw/zinc/01/35/38/563013538.db2.gz LMVYTEGBSROKGU-UHFFFAOYSA-N 4 2 437.681 2.727 1 0 IFAFLP Cc1oc(-c2ccccc2C)nc1C[NH+]1CCC(C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000020240770 563024234 /nfs/dbraw/zinc/02/42/34/563024234.db2.gz KADVNMPYJAAEOV-UHFFFAOYSA-N 2 2 426.561 2.619 3 0 IFAFLP O=C(NCC[NH2+]C[C@H](O)COc1cccc2ccccc21)c1ccc(-n2cc[nH+]c2)cc1 ZINC000026734301 563036071 /nfs/dbraw/zinc/03/60/71/563036071.db2.gz ZXVYBVNQYMWTEB-QFIPXVFZSA-N 2 2 430.508 2.785 1 0 IFAFLP Cc1nn(C)c(NC(=O)C[NH2+]CCC[N@H+]2CCC[C@@H](C)C2)c1C(=O)c1ccccc1F ZINC000029389346 563078837 /nfs/dbraw/zinc/07/88/37/563078837.db2.gz RERTYSAIDBQYCY-MRXNPFEDSA-N 2 2 429.540 2.749 1 0 IFAFLP Cc1nn(C)c(NC(=O)C[NH2+]CCC[N@@H+]2CCC[C@@H](C)C2)c1C(=O)c1ccccc1F ZINC000029389346 563078839 /nfs/dbraw/zinc/07/88/39/563078839.db2.gz RERTYSAIDBQYCY-MRXNPFEDSA-N 2 2 429.540 2.749 1 0 IFAFLP COc1ccc2ncc(F)c(CC[N@H+]3C[C@@H](C[NH2+]Cc4ccc(F)cc4)[C@H](O)C3)c2n1 ZINC000045189627 563123353 /nfs/dbraw/zinc/12/33/53/563123353.db2.gz ZCRKXKQXVMKXII-IIBYNOLFSA-N 2 2 428.483 2.542 1 0 IFAFLP COc1ccc2ncc(F)c(CC[N@@H+]3C[C@@H](C[NH2+]Cc4ccc(F)cc4)[C@H](O)C3)c2n1 ZINC000045189627 563123355 /nfs/dbraw/zinc/12/33/55/563123355.db2.gz ZCRKXKQXVMKXII-IIBYNOLFSA-N 2 2 428.483 2.542 1 0 IFAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5cccnc5[nH]4)CC3)c2n1 ZINC000045201597 563124708 /nfs/dbraw/zinc/12/47/08/563124708.db2.gz VPXUSSZNROBCGX-NRFANRHFSA-N 2 2 432.528 2.802 1 0 IFAFLP Oc1ccc(C[N@H+]2CC[C@H](N3CC[NH+](CCc4ccccc4)CC3)[C@H](O)C2)cc1Cl ZINC000058519432 563143871 /nfs/dbraw/zinc/14/38/71/563143871.db2.gz CCGFSZVKSQPTHE-LADGPHEKSA-N 2 2 429.992 2.841 1 0 IFAFLP COc1cc2[nH+]c(N3CCCC3)nc(NCCCCCN3CC[NH2+]CC3)c2cc1OC ZINC000095493502 563180613 /nfs/dbraw/zinc/18/06/13/563180613.db2.gz PYTSFWRIBNDHGE-UHFFFAOYSA-N 2 2 428.581 2.735 1 0 IFAFLP [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCc1c[nH+]c[nH]1)C(c1ccccc1)c1ccccc1 ZINC000028563537 563057728 /nfs/dbraw/zinc/05/77/28/563057728.db2.gz YIMMYYIRSBUOIA-LADGPHEKSA-N 2 2 445.567 2.609 1 0 IFAFLP [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCc1c[nH]c[nH+]1)C(c1ccccc1)c1ccccc1 ZINC000028563537 563057730 /nfs/dbraw/zinc/05/77/30/563057730.db2.gz YIMMYYIRSBUOIA-LADGPHEKSA-N 2 2 445.567 2.609 1 0 IFAFLP Cc1nn(C)c(NC(=O)C[NH2+]CCC[N@H+]2CCC[C@H](C)C2)c1C(=O)c1ccccc1F ZINC000029389350 563078870 /nfs/dbraw/zinc/07/88/70/563078870.db2.gz RERTYSAIDBQYCY-INIZCTEOSA-N 2 2 429.540 2.749 1 0 IFAFLP Cc1nn(C)c(NC(=O)C[NH2+]CCC[N@@H+]2CCC[C@H](C)C2)c1C(=O)c1ccccc1F ZINC000029389350 563078872 /nfs/dbraw/zinc/07/88/72/563078872.db2.gz RERTYSAIDBQYCY-INIZCTEOSA-N 2 2 429.540 2.749 1 0 IFAFLP C[NH+]1CCC([NH+]2CCN([C@@H](c3nnnn3Cc3ccccc3)c3ccc(F)cc3)CC2)CC1 ZINC000062225036 563152195 /nfs/dbraw/zinc/15/21/95/563152195.db2.gz SKMWDKKKIZNIEI-XMMPIXPASA-N 2 2 449.578 2.662 1 0 IFAFLP O=C1[C@H](Cc2c[nH]c3ccccc23)[NH2+]CCC12CCN(c1nc(-n3cccn3)cc[nH+]1)CC2 ZINC000096173215 563195894 /nfs/dbraw/zinc/19/58/94/563195894.db2.gz QZSHBQLZNKETMJ-NRFANRHFSA-N 2 2 441.539 2.904 1 0 IFAFLP O=C1[C@@H](Cc2c[nH]c3ccccc23)[NH2+]CCC12CCN(c1nc(-n3cccn3)cc[nH+]1)CC2 ZINC000096173214 563195904 /nfs/dbraw/zinc/19/59/04/563195904.db2.gz QZSHBQLZNKETMJ-OAQYLSRUSA-N 2 2 441.539 2.904 1 0 IFAFLP [NH3+][C@H](CC1CCCCC1)C(=O)N1[C@H](C(=O)NCCCc2c[nH+]c[nH]2)C[C@@H]2CCCC[C@@H]21 ZINC000004827732 562943648 /nfs/dbraw/zinc/94/36/48/562943648.db2.gz JPGRYFAIZUKPJY-FKVLARQCSA-N 2 2 429.609 2.916 1 0 IFAFLP [NH3+][C@H](CC1CCCCC1)C(=O)N1[C@H](C(=O)NCCCc2c[nH]c[nH+]2)C[C@@H]2CCCC[C@@H]21 ZINC000004827732 562943650 /nfs/dbraw/zinc/94/36/50/562943650.db2.gz JPGRYFAIZUKPJY-FKVLARQCSA-N 2 2 429.609 2.916 1 0 IFAFLP [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)Nc1ccc2ccccc2c1 ZINC000013557570 562993397 /nfs/dbraw/zinc/99/33/97/562993397.db2.gz HBWBVHDTNJQRPV-GOTSBHOMSA-N 2 2 427.508 2.799 1 0 IFAFLP [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)Nc1ccc2ccccc2c1 ZINC000013557570 562993399 /nfs/dbraw/zinc/99/33/99/562993399.db2.gz HBWBVHDTNJQRPV-GOTSBHOMSA-N 2 2 427.508 2.799 1 0 IFAFLP COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(COCc3[nH]cc[nH+]3)cc2)cc1OC ZINC000026016717 563028561 /nfs/dbraw/zinc/02/85/61/563028561.db2.gz WIUVXBXPMGFAFT-HXUWFJFHSA-N 2 2 441.528 2.716 1 0 IFAFLP CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)[C@@H]1c1cccc(-n2cc[nH+]c2)c1 ZINC000026744153 563036318 /nfs/dbraw/zinc/03/63/18/563036318.db2.gz SMAQHJDHWDHPFY-SSRRSSPNSA-N 2 2 440.500 2.639 1 0 IFAFLP C[N@@H+]1C[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C[C@@H]2c3cccc4c3C(C[C@H]21)C(=O)N4 ZINC000029038638 563071754 /nfs/dbraw/zinc/07/17/54/563071754.db2.gz FJTBWSARWMWNOD-HGHGUNKESA-N 2 2 431.540 2.577 1 0 IFAFLP C[N@H+]1C[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C[C@@H]2c3cccc4c3C(C[C@H]21)C(=O)N4 ZINC000029038638 563071756 /nfs/dbraw/zinc/07/17/56/563071756.db2.gz FJTBWSARWMWNOD-HGHGUNKESA-N 2 2 431.540 2.577 1 0 IFAFLP Cc1nn(C)c(NC(=O)C[NH2+]CCC[NH+]2CCC(C)CC2)c1C(=O)c1ccccc1F ZINC000029395954 563079183 /nfs/dbraw/zinc/07/91/83/563079183.db2.gz JQMXZJRZCFSAMX-UHFFFAOYSA-N 2 2 429.540 2.749 1 0 IFAFLP Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCCNCC(F)(F)c2cccc(F)c2F)c1 ZINC000072180060 563166780 /nfs/dbraw/zinc/16/67/80/563166780.db2.gz SGDIVHJKRFAKAS-KDOFPFPSSA-N 2 2 426.458 2.779 1 0 in-vitro IFAFLP COc1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)C[NH+]2CCC(C[NH3+])CC2)cc1 ZINC000013492134 562990680 /nfs/dbraw/zinc/99/06/80/562990680.db2.gz PBKXLPOHQNEBHD-UHFFFAOYSA-N 2 2 445.523 2.906 1 0 IFAFLP [NH3+][C@H](Cc1ccsc1)C(=O)N1CC[NH+](CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000026158283 563029164 /nfs/dbraw/zinc/02/91/64/563029164.db2.gz AXEYQIQVIRZLKE-JOCHJYFZSA-N 2 2 441.597 2.824 1 0 IFAFLP O=C(NC[C@@H]1CCC[NH2+]1)c1ccc(-c2cnc3ccc(NCCCn4cc[nH+]c4)nn32)cc1 ZINC000058583649 563145270 /nfs/dbraw/zinc/14/52/70/563145270.db2.gz KJKBAOZPIHHFBR-FQEVSTJZSA-N 2 2 444.543 2.577 1 0 IFAFLP Oc1ccc(C[N@@H+]2CC[C@@H](N3CC[NH+](CCc4ccccc4)CC3)[C@@H](O)C2)cc1Cl ZINC000045167621 563122457 /nfs/dbraw/zinc/12/24/57/563122457.db2.gz CCGFSZVKSQPTHE-VWNXMTODSA-N 2 2 429.992 2.841 1 0 IFAFLP Oc1ccc(C[N@H+]2CC[C@@H](N3CC[NH+](CCc4ccccc4)CC3)[C@@H](O)C2)cc1Cl ZINC000045167621 563122458 /nfs/dbraw/zinc/12/24/58/563122458.db2.gz CCGFSZVKSQPTHE-VWNXMTODSA-N 2 2 429.992 2.841 1 0 IFAFLP