smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[NH+](CCOc1ccc(NC(=[NH+]c2ccc(Cl)cc2)c2ccccc2)cc1)C(C)C ZINC000001853240 562923466 /nfs/dbraw/zinc/92/34/66/562923466.db2.gz BGVXVPWRMXNYGV-UHFFFAOYSA-N 2 1 450.026 7.028 1 30 JKEFMP C=CC[N@H+](C)CCCCCCOc1ccc2c(c1)CC[NH+]=C2c1ccc(Br)cc1 ZINC000013524797 562971348 /nfs/dbraw/zinc/97/13/48/562971348.db2.gz IZEIWSYVXBMQGE-UHFFFAOYSA-N 2 1 455.440 5.900 1 30 JKEFMP C=CC[N@@H+](C)CCCCCCOc1ccc2c(c1)CC[NH+]=C2c1ccc(Br)cc1 ZINC000013524797 562971349 /nfs/dbraw/zinc/97/13/49/562971349.db2.gz IZEIWSYVXBMQGE-UHFFFAOYSA-N 2 1 455.440 5.900 1 30 JKEFMP C[NH+](C)CCC/[NH+]=C1\C[C@@H](c2ccccc2C(F)(F)F)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027091689 563039506 /nfs/dbraw/zinc/03/95/06/563039506.db2.gz UIJMMEMDLMIWJZ-VAXTVUGKSA-N 2 1 491.941 5.382 1 30 JKEFMP C[NH+](C)CCC/[NH+]=C1\C[C@@H](c2c(Cl)cccc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096701 563039748 /nfs/dbraw/zinc/03/97/48/563039748.db2.gz FIMZRFMXNHVXBC-NHNRPBERSA-N 2 1 492.834 5.670 1 30 JKEFMP C=CC[N+]12CCC(CC1)[C@H]([NH2+]Cc1ccccc1OC)[C@@H]2C(c1ccccc1)c1ccccc1 ZINC000036323563 563125802 /nfs/dbraw/zinc/12/58/02/563125802.db2.gz FRZCICPXHBIJRI-JDHRKGKBSA-N 2 1 453.650 5.781 1 30 JKEFMP CCCCCCC[N@H+]1CC[C@@H](CCCc2ccnc3ccc(OC[C@@H]4CCC[NH2+]C4)cc23)[C@@H](CC)C1 ZINC000049626083 563203086 /nfs/dbraw/zinc/20/30/86/563203086.db2.gz FBNJKUWIJLNSLX-OZNIXHKMSA-N 2 1 493.780 7.254 1 30 JKEFMP C=C[C@@H]1C[NH+]2CC[C@@]3(CNc4cc(O)ccc43)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[N@H+]1C ZINC000058569475 563207560 /nfs/dbraw/zinc/20/75/60/563207560.db2.gz DYXNSCZUHFRDHT-CQFWKQPESA-N 2 1 468.645 5.053 1 30 JKEFMP C=C[C@@H]1C[NH+]2CC[C@@]3(CNc4cc(O)ccc43)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[N@@H+]1C ZINC000058569475 563207561 /nfs/dbraw/zinc/20/75/61/563207561.db2.gz DYXNSCZUHFRDHT-CQFWKQPESA-N 2 1 468.645 5.053 1 30 JKEFMP C=C[C@@H]1C[N@H+]2CC[C@@]3(CNc4cc(O)ccc43)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000058569475 563207562 /nfs/dbraw/zinc/20/75/62/563207562.db2.gz DYXNSCZUHFRDHT-CQFWKQPESA-N 2 1 468.645 5.053 1 30 JKEFMP C=C[C@@H]1C[N@@H+]2CC[C@@]3(CNc4cc(O)ccc43)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000058569475 563207563 /nfs/dbraw/zinc/20/75/63/563207563.db2.gz DYXNSCZUHFRDHT-CQFWKQPESA-N 2 1 468.645 5.053 1 30 JKEFMP CC(C)[NH+](CCOc1ccc(NC(=[NH+]c2ccccc2)c2ccc(Cl)cc2)cc1)C(C)C ZINC000001853221 562923417 /nfs/dbraw/zinc/92/34/17/562923417.db2.gz OAQKHGYOGDTWHT-UHFFFAOYSA-N 2 1 450.026 7.028 1 30 JKEFMP C=CCNc1nc(N2CCC([NH2+]C[C@H](c3ccc(F)cc3)C3CCCCC3)CC2)nc(NCC=C)[nH+]1 ZINC000013650736 562981428 /nfs/dbraw/zinc/98/14/28/562981428.db2.gz XBYPJJQIYFPUCD-VWLOTQADSA-N 2 1 493.675 5.129 1 30 JKEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]C[C@H](c3ccc(F)cc3)C3CCCCC3)CC2)n1 ZINC000013650736 562981429 /nfs/dbraw/zinc/98/14/29/562981429.db2.gz XBYPJJQIYFPUCD-VWLOTQADSA-N 2 1 493.675 5.129 1 30 JKEFMP C[NH+](C)CCC/[NH+]=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027092272 563039573 /nfs/dbraw/zinc/03/95/73/563039573.db2.gz HAXUIQUBHUXTBM-WVZIWNLSSA-N 2 1 492.834 5.670 1 30 JKEFMP Cc1cc(C)cc(-c2ccc(N3CC[NH+](C)CC3)c(/C=C/C(=O)c3cccc(NCC[NH+](C)C)c3)c2)c1 ZINC000028472926 563065619 /nfs/dbraw/zinc/06/56/19/563065619.db2.gz DLMABFNBFNURQH-ZRDIBKRKSA-N 2 1 496.699 5.592 1 30 JKEFMP N#CCCCC[N@H+](CCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1)CC1CC1 ZINC000034643895 563114450 /nfs/dbraw/zinc/11/44/50/563114450.db2.gz WQHUJEOBBVFEBT-UHFFFAOYSA-N 2 1 497.131 5.104 1 30 JKEFMP N#CCCCC[N@@H+](CCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)CC1CC1 ZINC000034643895 563114451 /nfs/dbraw/zinc/11/44/51/563114451.db2.gz WQHUJEOBBVFEBT-UHFFFAOYSA-N 3 1 497.131 5.104 1 30 JKEFMP N#CCCCC[N@H+](CCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)CC1CC1 ZINC000034643895 563114452 /nfs/dbraw/zinc/11/44/52/563114452.db2.gz WQHUJEOBBVFEBT-UHFFFAOYSA-N 3 1 497.131 5.104 1 30 JKEFMP N#Cc1cccc(-c2ccc([C@@H]([NH2+]Cc3nc4cc(Cl)c(F)cc4[nH]3)C3CC[NH2+]CC3)cc2)c1 ZINC000038157871 563132934 /nfs/dbraw/zinc/13/29/34/563132934.db2.gz VYAXNDGTGFRSTP-HHHXNRCGSA-N 2 1 473.983 5.725 1 30 JKEFMP CCCCCCC[N@H+]1CC[C@@H](CCCc2ccnc3ccc(OC[C@H]4CCC[NH2+]C4)cc23)[C@@H](CC)C1 ZINC000049626087 563203102 /nfs/dbraw/zinc/20/31/02/563203102.db2.gz FBNJKUWIJLNSLX-HZFUHODCSA-N 2 1 493.780 7.254 1 30 JKEFMP CCCCCCCCCCCCCCC[C@@H]1CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH2+]1 ZINC000053297593 563205703 /nfs/dbraw/zinc/20/57/03/563205703.db2.gz NKUXWPLJVSOWSO-HHHXNRCGSA-N 3 1 466.799 5.685 1 30 JKEFMP C=CCNc1nc(N2CCC([NH2+][C@H](c3ccc(F)cc3)C3CCCCC3)CC2)nc(NCC=C)[nH+]1 ZINC000026503744 563029391 /nfs/dbraw/zinc/02/93/91/563029391.db2.gz MYRBHIHXGJTQNZ-DEOSSOPVSA-N 2 1 479.648 5.087 1 30 JKEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+][C@H](c3ccc(F)cc3)C3CCCCC3)CC2)n1 ZINC000026503744 563029393 /nfs/dbraw/zinc/02/93/93/563029393.db2.gz MYRBHIHXGJTQNZ-DEOSSOPVSA-N 2 1 479.648 5.087 1 30 JKEFMP C[NH+](C)CCC/[NH+]=C1\C[C@@H](c2ccc(Cl)cc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027083854 563039112 /nfs/dbraw/zinc/03/91/12/563039112.db2.gz ZEGKCQYWEHQXQE-YFJSACFQSA-N 2 1 492.834 5.670 1 30 JKEFMP C=CC[NH2+]CC/[NH+]=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086851 563039335 /nfs/dbraw/zinc/03/93/35/563039335.db2.gz FJHQQAGIOIVSPG-JJYGLQDCSA-N 2 1 489.925 5.206 1 30 JKEFMP C=CC[NH2+]CC/[NH+]=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086857 563039366 /nfs/dbraw/zinc/03/93/66/563039366.db2.gz FJHQQAGIOIVSPG-COGPBVTASA-N 2 1 489.925 5.206 1 30 JKEFMP C[NH+](C)CCC/[NH+]=C1\C[C@H](c2ccccc2C(F)(F)F)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027091697 563039475 /nfs/dbraw/zinc/03/94/75/563039475.db2.gz UIJMMEMDLMIWJZ-PRTAWZAISA-N 2 1 491.941 5.382 1 30 JKEFMP COc1ccc([C@](C#N)(CCC[NH2+]C2CC[NH+](CCc3ccccc3)CC2)C(C)C)cc1OC ZINC000028462309 563064740 /nfs/dbraw/zinc/06/47/40/563064740.db2.gz KNNLCSIKFQPSEX-LJAQVGFWSA-N 2 1 463.666 5.198 1 30 JKEFMP CCCCCCCCCCCCC[C@H]1CC(=O)NCCC[N@@H+](C)CCCC[NH+](C)CCCN1 ZINC000044406090 563172620 /nfs/dbraw/zinc/17/26/20/563172620.db2.gz YCWNIHIHFQDYID-MHZLTWQESA-N 2 1 466.799 5.590 1 30 JKEFMP CCCCCCCCCCCCC[C@H]1CC(=O)NCCC[NH+](C)CCCC[N@H+](C)CCCN1 ZINC000044406090 563172621 /nfs/dbraw/zinc/17/26/21/563172621.db2.gz YCWNIHIHFQDYID-MHZLTWQESA-N 2 1 466.799 5.590 1 30 JKEFMP CCCCCCCCCCCCC[C@H]1CC(=O)NCCC[NH+](C)CCCC[N@@H+](C)CCCN1 ZINC000044406090 563172622 /nfs/dbraw/zinc/17/26/22/563172622.db2.gz YCWNIHIHFQDYID-MHZLTWQESA-N 2 1 466.799 5.590 1 30 JKEFMP CCCCCCCCCCCCC[C@H]1CC(=O)NCCC[N@H+](C)CCCC[NH+](C)CCC[NH2+]1 ZINC000044406090 563172623 /nfs/dbraw/zinc/17/26/23/563172623.db2.gz YCWNIHIHFQDYID-MHZLTWQESA-N 3 1 466.799 5.590 1 30 JKEFMP CCCCCCCCCCCCC[C@H]1CC(=O)NCCC[N@@H+](C)CCCC[NH+](C)CCC[NH2+]1 ZINC000044406090 563172624 /nfs/dbraw/zinc/17/26/24/563172624.db2.gz YCWNIHIHFQDYID-MHZLTWQESA-N 3 1 466.799 5.590 1 30 JKEFMP CCCCCCCCCCCCC[C@H]1CC(=O)NCCC[NH+](C)CCCC[N@H+](C)CCC[NH2+]1 ZINC000044406090 563172625 /nfs/dbraw/zinc/17/26/25/563172625.db2.gz YCWNIHIHFQDYID-MHZLTWQESA-N 3 1 466.799 5.590 1 30 JKEFMP CCCCCCCCCCCCC[C@H]1CC(=O)NCCC[NH+](C)CCCC[N@@H+](C)CCC[NH2+]1 ZINC000044406090 563172626 /nfs/dbraw/zinc/17/26/26/563172626.db2.gz YCWNIHIHFQDYID-MHZLTWQESA-N 3 1 466.799 5.590 1 30 JKEFMP CC(C)[NH+](CCCOc1ccc(NC(=[NH+]c2ccc(Cl)cc2)c2ccccc2)cc1)C(C)C ZINC000001853236 562923430 /nfs/dbraw/zinc/92/34/30/562923430.db2.gz LUQFRTBYORLDID-UHFFFAOYSA-N 2 1 464.053 7.418 1 30 JKEFMP C[NH+](C)CCC/[NH+]=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027092278 563039626 /nfs/dbraw/zinc/03/96/26/563039626.db2.gz HAXUIQUBHUXTBM-GQIVLKDASA-N 2 1 492.834 5.670 1 30 JKEFMP C[NH+](C)CCC/[NH+]=C1\C[C@H](c2c(Cl)cccc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096709 563039733 /nfs/dbraw/zinc/03/97/33/563039733.db2.gz FIMZRFMXNHVXBC-YESFSUCFSA-N 2 1 492.834 5.670 1 30 JKEFMP COc1ccc(CC[NH2+]C2CC[NH+](CCC[C@](C#N)(c3ccccc3)C(C)C)CC2)cc1OC ZINC000028465411 563064950 /nfs/dbraw/zinc/06/49/50/563064950.db2.gz GIGOQRZCGJNGEO-GDLZYMKVSA-N 2 1 463.666 5.198 1 30 JKEFMP COc1ccc(C(=O)/C=C/c2cc(-c3cc(C)cc(C)c3)ccc2OCC[NH+](C)C)cc1C[NH+](C)C ZINC000028476637 563065983 /nfs/dbraw/zinc/06/59/83/563065983.db2.gz FSWJDOJTIGLWFF-DHZHZOJOSA-N 2 1 486.656 5.877 1 30 JKEFMP CCCCCCC[NH2+]CCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000043059805 563165619 /nfs/dbraw/zinc/16/56/19/563165619.db2.gz PXFWCGNWAXZVFY-UHFFFAOYSA-N 3 1 460.110 5.258 1 30 JKEFMP CCCCCCCCCCC[C@H]1CC(=O)NCCC[N@@H+](C)CCCC[NH+](C)CCC[NH+]1C ZINC000044405936 563172566 /nfs/dbraw/zinc/17/25/66/563172566.db2.gz HQMOQVLQJSZUTH-SANMLTNESA-N 3 1 452.772 5.152 1 30 JKEFMP CCCCCCCCCCC[C@H]1CC(=O)NCCC[NH+](C)CCCC[N@H+](C)CCC[NH+]1C ZINC000044405936 563172568 /nfs/dbraw/zinc/17/25/68/563172568.db2.gz HQMOQVLQJSZUTH-SANMLTNESA-N 3 1 452.772 5.152 1 30 JKEFMP CCCCCCCCCCC[C@H]1CC(=O)NCCC[NH+](C)CCCC[N@@H+](C)CCC[NH+]1C ZINC000044405936 563172570 /nfs/dbraw/zinc/17/25/70/563172570.db2.gz HQMOQVLQJSZUTH-SANMLTNESA-N 3 1 452.772 5.152 1 30 JKEFMP CCCCCCCCCCC[C@H]1CC(=O)NCCC[N@H+](C)CCCCN(C)CCC[NH+]1C ZINC000044405936 563172573 /nfs/dbraw/zinc/17/25/73/563172573.db2.gz HQMOQVLQJSZUTH-SANMLTNESA-N 2 1 452.772 5.152 1 30 JKEFMP CCCCCCCCCCC[C@H]1CC(=O)NCCC[N@@H+](C)CCCCN(C)CCC[NH+]1C ZINC000044405936 563172575 /nfs/dbraw/zinc/17/25/75/563172575.db2.gz HQMOQVLQJSZUTH-SANMLTNESA-N 2 1 452.772 5.152 1 30 JKEFMP CCCCCCCCCCC[C@H]1CC(=O)NCCC[NH+](C)CCCCN(C)CCC[N@@H+]1C ZINC000044405936 563172577 /nfs/dbraw/zinc/17/25/77/563172577.db2.gz HQMOQVLQJSZUTH-SANMLTNESA-N 2 1 452.772 5.152 1 30 JKEFMP CCCCCCCCCCC[C@H]1CC(=O)NCCC[NH+](C)CCCCN(C)CCC[N@H+]1C ZINC000044405936 563172579 /nfs/dbraw/zinc/17/25/79/563172579.db2.gz HQMOQVLQJSZUTH-SANMLTNESA-N 2 1 452.772 5.152 1 30 JKEFMP CCCCCCCCCCC[C@@H]1CC(=O)NCCC[N@@H+](C)CCCC[NH+](C)CCC[NH+]1C ZINC000044405932 563172595 /nfs/dbraw/zinc/17/25/95/563172595.db2.gz HQMOQVLQJSZUTH-AREMUKBSSA-N 3 1 452.772 5.152 1 30 JKEFMP CCCCCCCCCCC[C@@H]1CC(=O)NCCC[NH+](C)CCCC[N@H+](C)CCC[NH+]1C ZINC000044405932 563172596 /nfs/dbraw/zinc/17/25/96/563172596.db2.gz HQMOQVLQJSZUTH-AREMUKBSSA-N 3 1 452.772 5.152 1 30 JKEFMP CCCCCCCCCCC[C@@H]1CC(=O)NCCC[NH+](C)CCCC[N@@H+](C)CCC[NH+]1C ZINC000044405932 563172597 /nfs/dbraw/zinc/17/25/97/563172597.db2.gz HQMOQVLQJSZUTH-AREMUKBSSA-N 3 1 452.772 5.152 1 30 JKEFMP CCCCCCCCCCC[C@@H]1CC(=O)NCCC[N@H+](C)CCCCN(C)CCC[NH+]1C ZINC000044405932 563172598 /nfs/dbraw/zinc/17/25/98/563172598.db2.gz HQMOQVLQJSZUTH-AREMUKBSSA-N 2 1 452.772 5.152 1 30 JKEFMP CCCCCCCCCCC[C@@H]1CC(=O)NCCC[N@@H+](C)CCCCN(C)CCC[NH+]1C ZINC000044405932 563172599 /nfs/dbraw/zinc/17/25/99/563172599.db2.gz HQMOQVLQJSZUTH-AREMUKBSSA-N 2 1 452.772 5.152 1 30 JKEFMP CCCCCCCCCCC[C@@H]1CC(=O)NCCC[NH+](C)CCCCN(C)CCC[N@@H+]1C ZINC000044405932 563172600 /nfs/dbraw/zinc/17/26/00/563172600.db2.gz HQMOQVLQJSZUTH-AREMUKBSSA-N 2 1 452.772 5.152 1 30 JKEFMP CCCCCCCCCCC[C@@H]1CC(=O)NCCC[NH+](C)CCCCN(C)CCC[N@H+]1C ZINC000044405932 563172601 /nfs/dbraw/zinc/17/26/01/563172601.db2.gz HQMOQVLQJSZUTH-AREMUKBSSA-N 2 1 452.772 5.152 1 30 JKEFMP CC[NH+](CC)CCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(C[N@@H+](C)Cc3ccccc3)cc1)C2 ZINC000045358026 563192682 /nfs/dbraw/zinc/19/26/82/563192682.db2.gz WXNORWJOEPIWAI-TURZUDJPSA-N 2 1 468.641 5.862 1 30 JKEFMP C#CC[N@H+](CCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000013438641 562962680 /nfs/dbraw/zinc/96/26/80/562962680.db2.gz PIHOPECZMJBZBU-QHCPKHFHSA-N 2 1 486.487 5.094 1 30 JKEFMP C=CCNc1nc(N2CCC([NH2+]C[C@@H](c3ccc(F)cc3)C3CCCCC3)CC2)nc(NCC=C)[nH+]1 ZINC000013650737 562981400 /nfs/dbraw/zinc/98/14/00/562981400.db2.gz XBYPJJQIYFPUCD-RUZDIDTESA-N 2 1 493.675 5.129 1 30 JKEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]C[C@@H](c3ccc(F)cc3)C3CCCCC3)CC2)n1 ZINC000013650737 562981401 /nfs/dbraw/zinc/98/14/01/562981401.db2.gz XBYPJJQIYFPUCD-RUZDIDTESA-N 2 1 493.675 5.129 1 30 JKEFMP C=CCNc1nc(NCC=C)[nH+]c(NCC2CC[NH+](C3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650772 562981602 /nfs/dbraw/zinc/98/16/02/562981602.db2.gz YMQYNTHNGWIRKL-UHFFFAOYSA-N 2 1 495.675 5.080 1 30 JKEFMP COC(=O)C[C@H]1c2ccccc2NC(=[NH+]CCCCC[NH3+])N1c1ccc(-c2ccccc2)cc1 ZINC000013978184 563005138 /nfs/dbraw/zinc/00/51/38/563005138.db2.gz IAVHQTHZEBUNLX-SANMLTNESA-N 2 1 456.590 5.375 1 30 JKEFMP CCCCCCCCCCCCC[C@@H]1CC(=O)NCCC[NH2+]CCCCC[NH2+]CCC[NH2+]1 ZINC000014141381 563005564 /nfs/dbraw/zinc/00/55/64/563005564.db2.gz CHBXVQCQGXITBR-AREMUKBSSA-N 3 1 452.772 5.295 1 30 JKEFMP C[NH+](C)CCC/[NH+]=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096087 563039720 /nfs/dbraw/zinc/03/97/20/563039720.db2.gz ACSASUOBKIUETQ-WLZXMFKKSA-N 2 1 491.941 5.382 1 30 JKEFMP C=CC[NH2+]CC/[NH+]=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027099472 563039858 /nfs/dbraw/zinc/03/98/58/563039858.db2.gz LZLCZRTVPUGUNT-COGPBVTASA-N 2 1 489.925 5.206 1 30 JKEFMP C[NH+](C)C1CC[NH+](CCc2c(/C=N/c3ccc(Cl)cc3Cl)sc3ccccc32)CC1 ZINC000027546378 563045759 /nfs/dbraw/zinc/04/57/59/563045759.db2.gz IPILACTUNUEWJI-JVWAILMASA-N 2 1 460.474 6.527 1 30 JKEFMP COc1ccc([C@@](C#N)(CCC[NH2+]C2CC[NH+](CCc3ccccc3)CC2)C(C)C)cc1OC ZINC000028462312 563064697 /nfs/dbraw/zinc/06/46/97/563064697.db2.gz KNNLCSIKFQPSEX-GDLZYMKVSA-N 2 1 463.666 5.198 1 30 JKEFMP COc1ccc(CC[NH2+]C2CC[NH+](CCC[C@@](C#N)(c3ccccc3)C(C)C)CC2)cc1OC ZINC000028465415 563064978 /nfs/dbraw/zinc/06/49/78/563064978.db2.gz GIGOQRZCGJNGEO-LJAQVGFWSA-N 2 1 463.666 5.198 1 30 JKEFMP CC[NH+](CC)CCCOc1ccc2c(c1)C/C(=C\c1ccc(C[N@@H+](C)Cc3ccccc3)cc1)C2=O ZINC000045355701 563192305 /nfs/dbraw/zinc/19/23/05/563192305.db2.gz XWFKKILSJAOZHO-ZTKZIYFRSA-N 2 1 482.668 6.252 1 30 JKEFMP CC[NH+](CC)CCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(C[N@@H+](C)Cc3ccccc3)cc1)C2 ZINC000045357055 563192481 /nfs/dbraw/zinc/19/24/81/563192481.db2.gz RZMDKGRCDDUXCM-MWAVMZGNSA-N 2 1 496.695 6.642 1 30 JKEFMP C=C[C@H]1C[N@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1[C@@H](C(=O)OC)[C@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000058599884 563208360 /nfs/dbraw/zinc/20/83/60/563208360.db2.gz OHULGDFAJRCYGD-ZOCZPVDVSA-N 2 1 494.639 5.047 1 30 JKEFMP C=C[C@H]1C[N@@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1[C@@H](C(=O)OC)[C@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000058599884 563208361 /nfs/dbraw/zinc/20/83/61/563208361.db2.gz OHULGDFAJRCYGD-ZOCZPVDVSA-N 2 1 494.639 5.047 1 30 JKEFMP C[NH+](C)CCC/[NH+]=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096080 563039687 /nfs/dbraw/zinc/03/96/87/563039687.db2.gz ACSASUOBKIUETQ-YFMMNMFTSA-N 2 1 491.941 5.382 1 30 JKEFMP C[NH+](C)CCC/[NH+]=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027099854 563039830 /nfs/dbraw/zinc/03/98/30/563039830.db2.gz CHFBYNGCFHICKH-WLZXMFKKSA-N 2 1 491.941 5.382 1 30 JKEFMP CCN(CC)C(=O)c1ccc(/C(=[NH+]/c2ccccc2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000029465177 563104109 /nfs/dbraw/zinc/10/41/09/563104109.db2.gz SLVGJAXBPPQVGI-HYOGKJQXSA-N 2 1 454.618 5.065 1 30 JKEFMP CCCCCCCCCCCCC[C@@H]1CC(=O)NCCC[N@@H+](C)CCCC[NH+](C)CCCN1 ZINC000044406087 563172607 /nfs/dbraw/zinc/17/26/07/563172607.db2.gz YCWNIHIHFQDYID-HHHXNRCGSA-N 2 1 466.799 5.590 1 30 JKEFMP CCCCCCCCCCCCC[C@@H]1CC(=O)NCCC[NH+](C)CCCC[N@H+](C)CCCN1 ZINC000044406087 563172608 /nfs/dbraw/zinc/17/26/08/563172608.db2.gz YCWNIHIHFQDYID-HHHXNRCGSA-N 2 1 466.799 5.590 1 30 JKEFMP CCCCCCCCCCCCC[C@@H]1CC(=O)NCCC[NH+](C)CCCC[N@@H+](C)CCCN1 ZINC000044406087 563172609 /nfs/dbraw/zinc/17/26/09/563172609.db2.gz YCWNIHIHFQDYID-HHHXNRCGSA-N 2 1 466.799 5.590 1 30 JKEFMP CCCCCCCCCCCCC[C@@H]1CC(=O)NCCC[N@H+](C)CCCC[NH+](C)CCC[NH2+]1 ZINC000044406087 563172610 /nfs/dbraw/zinc/17/26/10/563172610.db2.gz YCWNIHIHFQDYID-HHHXNRCGSA-N 3 1 466.799 5.590 1 30 JKEFMP CCCCCCCCCCCCC[C@@H]1CC(=O)NCCC[N@@H+](C)CCCC[NH+](C)CCC[NH2+]1 ZINC000044406087 563172611 /nfs/dbraw/zinc/17/26/11/563172611.db2.gz YCWNIHIHFQDYID-HHHXNRCGSA-N 3 1 466.799 5.590 1 30 JKEFMP CCCCCCCCCCCCC[C@@H]1CC(=O)NCCC[NH+](C)CCCC[N@H+](C)CCC[NH2+]1 ZINC000044406087 563172612 /nfs/dbraw/zinc/17/26/12/563172612.db2.gz YCWNIHIHFQDYID-HHHXNRCGSA-N 3 1 466.799 5.590 1 30 JKEFMP CCCCCCCCCCCCC[C@@H]1CC(=O)NCCC[NH+](C)CCCC[N@@H+](C)CCC[NH2+]1 ZINC000044406087 563172613 /nfs/dbraw/zinc/17/26/13/563172613.db2.gz YCWNIHIHFQDYID-HHHXNRCGSA-N 3 1 466.799 5.590 1 30 JKEFMP CC[NH+](CC)CCCCOc1ccc2c(c1)C/C(=C\c1ccc(C[N@@H+](C)Cc3ccccc3)cc1)C2=O ZINC000045367345 563193244 /nfs/dbraw/zinc/19/32/44/563193244.db2.gz ONIWMBSARCTFME-MWAVMZGNSA-N 2 1 496.695 6.642 1 30 JKEFMP CC[NH+](CC)CCOc1ccc2c(c1)C/C(=C\c1ccc(C[N@@H+](C)Cc3ccccc3)cc1)C2=O ZINC000045392090 563195147 /nfs/dbraw/zinc/19/51/47/563195147.db2.gz KOYSVHXYWHCRDJ-TURZUDJPSA-N 2 1 468.641 5.862 1 30 JKEFMP CCCCCCCCCCCCCCC[C@H]1CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH2+]1 ZINC000053297596 291579356 /nfs/dbraw/zinc/57/93/56/291579356.db2.gz NKUXWPLJVSOWSO-MHZLTWQESA-N 3 1 466.799 5.685 1 30 biogenic,in-vitro JKEFMP Fc1ccc(C[N@@H+](CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CC[NH2+]CC2)cc1 ZINC000013437288 562962503 /nfs/dbraw/zinc/96/25/03/562962503.db2.gz BYKVRDYRZVKOEH-UHFFFAOYSA-N 2 1 462.453 6.050 1 30 JKEFMP COc1ccc([C@@](C#N)(CCC[NH+]2CCC([NH2+]CCOc3ccccc3)CC2)C(C)C)cc1OC ZINC000013585479 562976343 /nfs/dbraw/zinc/97/63/43/562976343.db2.gz WMLQWASFAKXNRB-GDLZYMKVSA-N 2 1 479.665 5.034 1 30 JKEFMP C=CCNc1nc(N2CCC([NH2+][C@@H](c3ccc(F)cc3)C3CCCCC3)CC2)nc(NCC=C)[nH+]1 ZINC000026503748 563029353 /nfs/dbraw/zinc/02/93/53/563029353.db2.gz MYRBHIHXGJTQNZ-XMMPIXPASA-N 2 1 479.648 5.087 1 30 JKEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+][C@@H](c3ccc(F)cc3)C3CCCCC3)CC2)n1 ZINC000026503748 563029355 /nfs/dbraw/zinc/02/93/55/563029355.db2.gz MYRBHIHXGJTQNZ-XMMPIXPASA-N 2 1 479.648 5.087 1 30 JKEFMP C[NH+](C)CCC/[NH+]=C1\C[C@H](c2ccc(Cl)cc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027083857 563039046 /nfs/dbraw/zinc/03/90/46/563039046.db2.gz ZEGKCQYWEHQXQE-SNJRSOBTSA-N 2 1 492.834 5.670 1 30 JKEFMP C[NH+](C)CCC/[NH+]=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027099848 563039852 /nfs/dbraw/zinc/03/98/52/563039852.db2.gz CHFBYNGCFHICKH-YFMMNMFTSA-N 2 1 491.941 5.382 1 30 JKEFMP CCOC(=O)C[N+]12CCC(CC1)[C@H]([NH2+]Cc1ccccc1OC)[C@@H]2C(c1ccccc1)c1ccccc1 ZINC000036323570 563125776 /nfs/dbraw/zinc/12/57/76/563125776.db2.gz CZANCSDTAQEYEH-YRQCDHHQSA-N 2 1 499.675 5.158 1 30 JKEFMP N#Cc1cccc(-c2ccc([C@H]([NH2+]Cc3nc4cc(Cl)c(F)cc4[nH]3)C3CC[NH2+]CC3)cc2)c1 ZINC000038157870 563132908 /nfs/dbraw/zinc/13/29/08/563132908.db2.gz VYAXNDGTGFRSTP-MHZLTWQESA-N 2 1 473.983 5.725 1 30 JKEFMP C#CC[N@H+](CCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000013438638 562962684 /nfs/dbraw/zinc/96/26/84/562962684.db2.gz PIHOPECZMJBZBU-HSZRJFAPSA-N 2 1 486.487 5.094 1 30 JKEFMP COc1ccc([C@](C#N)(CCC[NH+]2CCC([NH2+]CCOc3ccccc3)CC2)C(C)C)cc1OC ZINC000013585477 562976338 /nfs/dbraw/zinc/97/63/38/562976338.db2.gz WMLQWASFAKXNRB-LJAQVGFWSA-N 2 1 479.665 5.034 1 30 JKEFMP CCCCCCCCCCCCC[C@H]1CC(=O)NCCC[NH2+]CCCCC[NH2+]CCC[NH2+]1 ZINC000014141383 563005555 /nfs/dbraw/zinc/00/55/55/563005555.db2.gz CHBXVQCQGXITBR-SANMLTNESA-N 3 1 452.772 5.295 1 30 JKEFMP C=CC[NH2+]CC/[NH+]=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027099466 563039839 /nfs/dbraw/zinc/03/98/39/563039839.db2.gz LZLCZRTVPUGUNT-JJYGLQDCSA-N 2 1 489.925 5.206 1 30 JKEFMP C[NH2+]Cc1cc(C#CCCN2CCC[N@H+](C(C)C)CC2)ccc1Oc1ccc(SC)cc1 ZINC000028825168 563082184 /nfs/dbraw/zinc/08/21/84/563082184.db2.gz MKSDMOQTAOJLSE-UHFFFAOYSA-N 2 1 451.680 5.078 1 30 JKEFMP CC[NH+](CC)CCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(C[N@@H+](C)Cc3ccccc3)cc1)C2 ZINC000045358028 563192695 /nfs/dbraw/zinc/19/26/95/563192695.db2.gz GQLKHPYCDIKTKU-ZTKZIYFRSA-N 2 1 482.668 6.252 1 30 JKEFMP