smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(N2CCC(O)(C[N@@H+]3CC[C@@H]4[C@@H](c5ccccc5)[NH+](C)C[C@]4(NC(C)=O)C3)CC2)c1 ZINC000257209659 570110969 /nfs/dbraw/zinc/11/09/69/570110969.db2.gz BRIWGSKUJRONCV-QQJNOOCOSA-N 2 1 492.664 2.910 40 0 JFABMP COc1cccc(N2CCC(O)(C[N@H+]3CC[C@@H]4[C@@H](c5ccccc5)[NH+](C)C[C@]4(NC(C)=O)C3)CC2)c1 ZINC000257209659 570110970 /nfs/dbraw/zinc/11/09/70/570110970.db2.gz BRIWGSKUJRONCV-QQJNOOCOSA-N 2 1 492.664 2.910 40 0 JFABMP COc1cccc(N2CCC(O)(C[NH+]3CC[C@@H]4[C@@H](c5ccccc5)[N@H+](C)C[C@]4(NC(C)=O)C3)CC2)c1 ZINC000257209659 570110971 /nfs/dbraw/zinc/11/09/71/570110971.db2.gz BRIWGSKUJRONCV-QQJNOOCOSA-N 2 1 492.664 2.910 40 0 JFABMP COc1cccc(N2CCC(O)(C[NH+]3CC[C@@H]4[C@@H](c5ccccc5)[N@@H+](C)C[C@]4(NC(C)=O)C3)CC2)c1 ZINC000257209659 570110972 /nfs/dbraw/zinc/11/09/72/570110972.db2.gz BRIWGSKUJRONCV-QQJNOOCOSA-N 2 1 492.664 2.910 40 0 JFABMP C[NH+](C)CC(=O)N[C@@H]1C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@H](O)[C@H]1[N@@H+](C)Cc1ccccc1 ZINC000257286201 570134478 /nfs/dbraw/zinc/13/44/78/570134478.db2.gz PKSGTTMRVIZSDC-SCPDWHHUSA-N 2 1 465.516 2.764 40 0 JFABMP CC[NH+](CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)NCCC[NH+]1CCOCC1 ZINC000006193441 520646326 /nfs/dbraw/zinc/64/63/26/520646326.db2.gz UEBBIHUTAURBMO-UHFFFAOYSA-N 2 1 473.687 2.577 40 0 JFABMP CC[NH+](CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)NCCC[NH+]1CCOCC1 ZINC000006193323 520646635 /nfs/dbraw/zinc/64/66/35/520646635.db2.gz ZTSQHXZTGURUQK-UHFFFAOYSA-N 2 1 487.714 2.886 40 0 JFABMP CN(Cc1cn(C[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3C(=O)Nc2cccc(O)c2)nn1)Cc1ccccc1 ZINC000008297724 560208264 /nfs/dbraw/zinc/20/82/64/560208264.db2.gz IYICPKHMXMAQBD-ZWSUVBHBSA-N 2 1 460.582 2.965 40 0 biogenic,in-vitro JFABMP COC1=CC2=C(NC3CC[NH+](Cc4ccccc4)CC3)NC(N3CCC[N@@H+](C)CC3)=[NH+][C@H]2C=C1OC ZINC000101793447 569805166 /nfs/dbraw/zinc/80/51/66/569805166.db2.gz ZIFDJNNXBBNSTD-RPWUZVMVSA-N 2 1 492.668 2.705 40 0 in-vitro JFABMP C[N@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)[C@@H]([NH3+])Cc2ccccc2)CC1 ZINC000222014928 569883818 /nfs/dbraw/zinc/88/38/18/569883818.db2.gz STUBVOZISIFDOB-FGCOXFRFSA-N 2 1 452.574 2.893 40 0 JFABMP CC(C)c1[nH+]ccn1CCC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 ZINC000257301112 570138745 /nfs/dbraw/zinc/13/87/45/570138745.db2.gz RXANMQMSOUDXIB-URXFXBBRSA-N 2 1 499.631 2.996 40 0 JFABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@H]2c2cccc(C[NH2+]C3CCOCC3)c2)cc1 ZINC000257321845 570144966 /nfs/dbraw/zinc/14/49/66/570144966.db2.gz WDMUQNYBICWMRQ-UIOOFZCWSA-N 2 1 451.611 2.968 40 0 JFABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@H]2c2ccc(C[NH2+]Cc3cnc(OC)nc3)cc2)cc1 ZINC000257334821 570148993 /nfs/dbraw/zinc/14/89/93/570148993.db2.gz YHMMQKCORVFRPC-UIOOFZCWSA-N 2 1 489.620 2.788 40 0 JFABMP Cc1cccnc1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257206967 570109979 /nfs/dbraw/zinc/10/99/79/570109979.db2.gz BFRDZTULWWUZKU-VWLOTQADSA-N 2 1 473.017 2.858 40 0 JFABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@H]2c2ccc(C[NH2+]C3CCOCC3)cc2)cc1 ZINC000257302687 570139222 /nfs/dbraw/zinc/13/92/22/570139222.db2.gz SDVUDHOSBUTPRT-UIOOFZCWSA-N 2 1 451.611 2.968 40 0 JFABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@@H]2c2cccc(C[NH2+]C3CCOCC3)c2)cc1 ZINC000257321843 570144955 /nfs/dbraw/zinc/14/49/55/570144955.db2.gz WDMUQNYBICWMRQ-FTJBHMTQSA-N 2 1 451.611 2.968 40 0 JFABMP COc1ccc(C[N@@H+](C)[C@H]2CN(Cc3ccc(OCCC[NH+](C)C)c(OC)c3)C[C@@H]2O)cc1 ZINC000257341278 570150666 /nfs/dbraw/zinc/15/06/66/570150666.db2.gz ZJQRQRYUWVZAGO-ZEQRLZLVSA-N 2 1 457.615 2.711 40 0 JFABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@@H]2c2ccc(C[NH2+]C3CC[NH2+]CC3)cc2)cc1 ZINC000257344516 570151748 /nfs/dbraw/zinc/15/17/48/570151748.db2.gz ZXRFKIPWGYLZJA-FTJBHMTQSA-N 3 1 450.627 2.541 40 0 JFABMP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@@H]2c2ccc(CNC3CC[NH2+]CC3)cc2)cc1 ZINC000257344516 570151749 /nfs/dbraw/zinc/15/17/49/570151749.db2.gz ZXRFKIPWGYLZJA-FTJBHMTQSA-N 2 1 450.627 2.541 40 0 JFABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@@H]2c2ccc(CNC3CC[NH2+]CC3)cc2)cc1 ZINC000257344516 570151750 /nfs/dbraw/zinc/15/17/50/570151750.db2.gz ZXRFKIPWGYLZJA-FTJBHMTQSA-N 2 1 450.627 2.541 40 0 JFABMP CC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)NCCC[NH+]1CCOCC1 ZINC000006193338 554517333 /nfs/dbraw/zinc/51/73/33/554517333.db2.gz LJASIBFUJSWTEP-UHFFFAOYSA-N 2 1 473.687 2.577 40 0 JFABMP CC(C)[NH+]1CCC(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000257205233 570109410 /nfs/dbraw/zinc/10/94/10/570109410.db2.gz AYDMCDRTAMSVGE-DHLKQENFSA-N 2 1 488.648 2.706 40 0 JFABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@H]2c2ccc(C[NH2+]Cc3cnc(OC)nc3)cc2)cc1 ZINC000257334820 570149084 /nfs/dbraw/zinc/14/90/84/570149084.db2.gz YHMMQKCORVFRPC-IZZNHLLZSA-N 2 1 489.620 2.788 40 0 JFABMP COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[N@H+]2CCc3ccccc3C2)cc1 ZINC000012602423 195047707 /nfs/dbraw/zinc/04/77/07/195047707.db2.gz AWDFXYUIPJHOCT-ACIOBRDBSA-N 2 1 455.624 2.742 40 0 biogenic,in-vitro JFABMP C[NH+]1CCN(c2ncc(Sc3cccc(NC(=O)C[NH3+])c3)c(OCc3ccccc3)n2)CC1 ZINC000103254947 569834092 /nfs/dbraw/zinc/83/40/92/569834092.db2.gz LBJCUDZMNPAWPX-UHFFFAOYSA-N 2 1 464.595 2.856 40 0 JFABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@@H]2c2cccc(C[NH2+]C3CC[NH2+]CC3)c2)cc1 ZINC000257210524 570111283 /nfs/dbraw/zinc/11/12/83/570111283.db2.gz BUZPVONLJJAISX-CLJLJLNGSA-N 3 1 450.627 2.541 40 0 JFABMP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@@H]2c2cccc(CNC3CC[NH2+]CC3)c2)cc1 ZINC000257210524 570111285 /nfs/dbraw/zinc/11/12/85/570111285.db2.gz BUZPVONLJJAISX-CLJLJLNGSA-N 2 1 450.627 2.541 40 0 JFABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@@H]2c2cccc(CNC3CC[NH2+]CC3)c2)cc1 ZINC000257210524 570111287 /nfs/dbraw/zinc/11/12/87/570111287.db2.gz BUZPVONLJJAISX-CLJLJLNGSA-N 2 1 450.627 2.541 40 0 JFABMP C[N@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)[C@H]([NH3+])Cc2ccccc2)CC1 ZINC000057774399 195360022 /nfs/dbraw/zinc/36/00/22/195360022.db2.gz STUBVOZISIFDOB-AGILITTLSA-N 2 1 452.574 2.893 40 0 JFABMP NC(=[NH2+])Nc1ccc2c(c1)[nH]c1c2C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000013863070 563003199 /nfs/dbraw/zinc/00/31/99/563003199.db2.gz XDKOGAAFSBGLBO-GYHUNEDQSA-N 2 1 471.561 2.878 40 0 JFABMP COc1ccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)CN4CC[NH+](C)CC4)C[C@@H]32)cc1OC ZINC000257246213 570122034 /nfs/dbraw/zinc/12/20/34/570122034.db2.gz ITCHCZINZRLQMB-TWJOJJKGSA-N 2 1 492.664 2.768 40 0 JFABMP COc1ccc([C@H]2C[N@@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)CN4CC[NH+](C)CC4)C[C@@H]32)cc1OC ZINC000257246213 570122035 /nfs/dbraw/zinc/12/20/35/570122035.db2.gz ITCHCZINZRLQMB-TWJOJJKGSA-N 2 1 492.664 2.768 40 0 JFABMP C[NH+]1CCN(C(=O)C[C@H]2CN(C(=O)CC[NH+]3CCCCCC3)CC[C@@H]2Oc2ccccc2)CC1 ZINC000257303596 570139517 /nfs/dbraw/zinc/13/95/17/570139517.db2.gz SHWUDUQVHIMVET-ZCYQVOJMSA-N 2 1 470.658 2.713 40 0 JFABMP Cc1[nH+]ccn1Cc1cccc(C(=O)N2CC[C@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)c1 ZINC000257317592 570143832 /nfs/dbraw/zinc/14/38/32/570143832.db2.gz VKKPXIIRWVLYOR-MHZLTWQESA-N 2 1 459.594 2.639 40 0 JFABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@@H]2c2ccc(C[NH2+]Cc3cnc(OC)nc3)cc2)cc1 ZINC000257334818 570149031 /nfs/dbraw/zinc/14/90/31/570149031.db2.gz YHMMQKCORVFRPC-CLJLJLNGSA-N 2 1 489.620 2.788 40 0 JFABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@H]2c2ccc(C[NH2+]C3CC[NH2+]CC3)cc2)cc1 ZINC000257344517 570151708 /nfs/dbraw/zinc/15/17/08/570151708.db2.gz ZXRFKIPWGYLZJA-IZZNHLLZSA-N 3 1 450.627 2.541 40 0 JFABMP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@H]2c2ccc(CNC3CC[NH2+]CC3)cc2)cc1 ZINC000257344517 570151710 /nfs/dbraw/zinc/15/17/10/570151710.db2.gz ZXRFKIPWGYLZJA-IZZNHLLZSA-N 2 1 450.627 2.541 40 0 JFABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@H]2c2ccc(CNC3CC[NH2+]CC3)cc2)cc1 ZINC000257344517 570151712 /nfs/dbraw/zinc/15/17/12/570151712.db2.gz ZXRFKIPWGYLZJA-IZZNHLLZSA-N 2 1 450.627 2.541 40 0 JFABMP COC1=CC2=C(NC3CC[NH+](Cc4ccccc4)CC3)NC(N3CCC[N@@H+](C)CC3)=[NH+][C@@H]2C=C1OC ZINC000045789204 522650686 /nfs/dbraw/zinc/65/06/86/522650686.db2.gz ZIFDJNNXBBNSTD-BJKOFHAPSA-N 3 1 492.668 2.705 40 0 in-vitro JFABMP COC1=CC2=C(NC3CC[NH+](Cc4ccccc4)CC3)NC(N3CCCN(C)CC3)=[NH+][C@@H]2C=C1OC ZINC000045789204 522650699 /nfs/dbraw/zinc/65/06/99/522650699.db2.gz ZIFDJNNXBBNSTD-BJKOFHAPSA-N 2 1 492.668 2.705 40 0 in-vitro JFABMP O=C(Nc1ccc(C2=[NH+]CCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)c(O)c1 ZINC000001691513 553982954 /nfs/dbraw/zinc/98/29/54/553982954.db2.gz OZYBJHNPMDHBSF-UHFFFAOYSA-N 2 1 468.517 2.596 40 0 JFABMP COc1ccccc1CNC(=O)[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2Cn1cc(CN(C)Cc2ccccc2)nn1 ZINC000008298998 565093384 /nfs/dbraw/zinc/09/33/84/565093384.db2.gz CBZGBAXJLMNPOD-DFCKQENNSA-N 2 1 488.636 2.946 40 0 biogenic,in-vitro JFABMP CCC[N@@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NCC[NH+]2CCCC2)C(=O)C1 ZINC000253396450 570096083 /nfs/dbraw/zinc/09/60/83/570096083.db2.gz DUZKNLPFOFTZBN-JZODFCAHSA-N 2 1 482.669 2.914 40 0 JFABMP CCC[N@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NCC[NH+]2CCCC2)C(=O)C1 ZINC000253396450 570096084 /nfs/dbraw/zinc/09/60/84/570096084.db2.gz DUZKNLPFOFTZBN-JZODFCAHSA-N 2 1 482.669 2.914 40 0 JFABMP C[NH+]1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)C[NH+]3CCCC3)CC2)CC1 ZINC000257216477 570113079 /nfs/dbraw/zinc/11/30/79/570113079.db2.gz CUQSVEDGPXDDSS-UHFFFAOYSA-N 2 1 477.049 2.588 40 0 JFABMP COc1cccc([C@H]2C[N@@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)CN4CCN(C)CC4)C[C@@H]32)c1 ZINC000257270638 570129684 /nfs/dbraw/zinc/12/96/84/570129684.db2.gz MVAROTUGPGCQLB-ZONZVBGPSA-N 2 1 462.638 2.759 40 0 JFABMP COc1cccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)CN4CC[NH+](C)CC4)C[C@@H]32)c1 ZINC000257270638 570129685 /nfs/dbraw/zinc/12/96/85/570129685.db2.gz MVAROTUGPGCQLB-ZONZVBGPSA-N 2 1 462.638 2.759 40 0 JFABMP COc1cccc([C@H]2C[N@@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)CN4CC[NH+](C)CC4)C[C@@H]32)c1 ZINC000257270638 570129686 /nfs/dbraw/zinc/12/96/86/570129686.db2.gz MVAROTUGPGCQLB-ZONZVBGPSA-N 2 1 462.638 2.759 40 0 JFABMP CC(C)[NH+]1CCC(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000257317046 570143706 /nfs/dbraw/zinc/14/37/06/570143706.db2.gz VIDLYDVNVKNEEG-ZCYQVOJMSA-N 2 1 470.658 2.567 40 0 JFABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@@H]2c2ccc(C[NH2+]Cc3cnc(OC)nc3)cc2)cc1 ZINC000257334819 570149061 /nfs/dbraw/zinc/14/90/61/570149061.db2.gz YHMMQKCORVFRPC-FTJBHMTQSA-N 2 1 489.620 2.788 40 0 JFABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@H]2c2ccc(C[NH2+]C3CC[NH2+]CC3)cc2)cc1 ZINC000257344518 570151742 /nfs/dbraw/zinc/15/17/42/570151742.db2.gz ZXRFKIPWGYLZJA-UIOOFZCWSA-N 3 1 450.627 2.541 40 0 JFABMP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@H]2c2ccc(CNC3CC[NH2+]CC3)cc2)cc1 ZINC000257344518 570151743 /nfs/dbraw/zinc/15/17/43/570151743.db2.gz ZXRFKIPWGYLZJA-UIOOFZCWSA-N 2 1 450.627 2.541 40 0 JFABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@H]2c2ccc(CNC3CC[NH2+]CC3)cc2)cc1 ZINC000257344518 570151744 /nfs/dbraw/zinc/15/17/44/570151744.db2.gz ZXRFKIPWGYLZJA-UIOOFZCWSA-N 2 1 450.627 2.541 40 0 JFABMP C[N@H+]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)[C@H]([NH3+])Cc2ccccc2)CC1 ZINC000057774402 195359922 /nfs/dbraw/zinc/35/99/22/195359922.db2.gz STUBVOZISIFDOB-TUACAJSNSA-N 2 1 452.574 2.893 40 0 JFABMP CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)NCCC[NH+]1CCOCC1 ZINC000006193275 520646656 /nfs/dbraw/zinc/64/66/56/520646656.db2.gz NTXHRUKTQBTIIV-UHFFFAOYSA-N 2 1 487.714 2.886 40 0 JFABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@H]2c2cccc(C[NH2+]C3CC[NH2+]CC3)c2)cc1 ZINC000257210527 570111273 /nfs/dbraw/zinc/11/12/73/570111273.db2.gz BUZPVONLJJAISX-UIOOFZCWSA-N 3 1 450.627 2.541 40 0 JFABMP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@H]2c2cccc(CNC3CC[NH2+]CC3)c2)cc1 ZINC000257210527 570111275 /nfs/dbraw/zinc/11/12/75/570111275.db2.gz BUZPVONLJJAISX-UIOOFZCWSA-N 2 1 450.627 2.541 40 0 JFABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@H]2c2cccc(CNC3CC[NH2+]CC3)c2)cc1 ZINC000257210527 570111277 /nfs/dbraw/zinc/11/12/77/570111277.db2.gz BUZPVONLJJAISX-UIOOFZCWSA-N 2 1 450.627 2.541 40 0 JFABMP CNC(=O)[C@@H]1C[N@H+](CCc2ccccc2)CCN1C(=O)C1(C)CC[NH+](Cc2ccccc2)CC1 ZINC000257265943 570128223 /nfs/dbraw/zinc/12/82/23/570128223.db2.gz MAYZRQNBFKYISU-VWLOTQADSA-N 2 1 462.638 2.790 40 0 JFABMP CNC(=O)[C@@H]1C[N@@H+](CCc2ccccc2)CCN1C(=O)C1(C)CC[NH+](Cc2ccccc2)CC1 ZINC000257265943 570128224 /nfs/dbraw/zinc/12/82/24/570128224.db2.gz MAYZRQNBFKYISU-VWLOTQADSA-N 2 1 462.638 2.790 40 0 JFABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@@H]2c2ccc(C[NH2+]C3CC[NH2+]CC3)cc2)cc1 ZINC000257344515 570151718 /nfs/dbraw/zinc/15/17/18/570151718.db2.gz ZXRFKIPWGYLZJA-CLJLJLNGSA-N 3 1 450.627 2.541 40 0 JFABMP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@@H]2c2ccc(CNC3CC[NH2+]CC3)cc2)cc1 ZINC000257344515 570151720 /nfs/dbraw/zinc/15/17/20/570151720.db2.gz ZXRFKIPWGYLZJA-CLJLJLNGSA-N 2 1 450.627 2.541 40 0 JFABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@@H]2c2ccc(CNC3CC[NH2+]CC3)cc2)cc1 ZINC000257344515 570151721 /nfs/dbraw/zinc/15/17/21/570151721.db2.gz ZXRFKIPWGYLZJA-CLJLJLNGSA-N 2 1 450.627 2.541 40 0 JFABMP CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)NCCC[NH+]1CCOCC1 ZINC000006193259 520643458 /nfs/dbraw/zinc/64/34/58/520643458.db2.gz YGTZKIIPAHZGPK-UHFFFAOYSA-N 2 1 487.714 2.886 40 0 JFABMP CC[NH+](CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCC[NH+]1CCOCC1 ZINC000006193419 520646006 /nfs/dbraw/zinc/64/60/06/520646006.db2.gz GJLUTAPGVXFYMO-UHFFFAOYSA-N 2 1 487.714 2.886 40 0 JFABMP CN(CC[NH+](C)C)[C@H]1[C@@H](C[N@H+](Cc2ccc(Cl)cc2)Cc2cccc(Cl)c2)O[C@@H](CO)[C@H]1O ZINC000020464687 521748219 /nfs/dbraw/zinc/74/82/19/521748219.db2.gz DUUWROKLMMKPGJ-WSOYEBOPSA-N 2 1 496.479 2.978 40 0 biogenic,in-vitro JFABMP CN(CC[NH+](C)C)[C@H]1[C@@H](C[N@@H+](Cc2ccc(Cl)cc2)Cc2cccc(Cl)c2)O[C@@H](CO)[C@H]1O ZINC000020464687 521748221 /nfs/dbraw/zinc/74/82/21/521748221.db2.gz DUUWROKLMMKPGJ-WSOYEBOPSA-N 2 1 496.479 2.978 40 0 biogenic,in-vitro JFABMP CN(Cc1cn(C[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3C(=O)NCc2ccccc2)nn1)Cc1ccccc1 ZINC000008297706 554565075 /nfs/dbraw/zinc/56/50/75/554565075.db2.gz CORYEROGAGVTKZ-DMDYGQEQSA-N 2 1 458.610 2.937 40 0 biogenic,in-vitro JFABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@H]2c2cccc(C[NH2+]C3CC[NH2+]CC3)c2)cc1 ZINC000257210526 570111332 /nfs/dbraw/zinc/11/13/32/570111332.db2.gz BUZPVONLJJAISX-IZZNHLLZSA-N 3 1 450.627 2.541 40 0 JFABMP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@H]2c2cccc(CNC3CC[NH2+]CC3)c2)cc1 ZINC000257210526 570111333 /nfs/dbraw/zinc/11/13/33/570111333.db2.gz BUZPVONLJJAISX-IZZNHLLZSA-N 2 1 450.627 2.541 40 0 JFABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@H]2c2cccc(CNC3CC[NH2+]CC3)c2)cc1 ZINC000257210526 570111334 /nfs/dbraw/zinc/11/13/34/570111334.db2.gz BUZPVONLJJAISX-IZZNHLLZSA-N 2 1 450.627 2.541 40 0 JFABMP Cc1cc(C(=O)N2CC[C@](O)(C[N@@H+](C)Cc3ccc(F)cc3)C2)nc(C2(C)CC[NH+](C)CC2)n1 ZINC000257219360 570114003 /nfs/dbraw/zinc/11/40/03/570114003.db2.gz DGNGJGBRLDLFQP-SANMLTNESA-N 2 1 469.605 2.616 40 0 JFABMP Cc1[nH+]ccn1Cc1ccccc1C(=O)N1CC[C@@](O)(C[NH+]2CCN(c3ccccc3)CC2)C1 ZINC000257277105 570131712 /nfs/dbraw/zinc/13/17/12/570131712.db2.gz NWLILZDEIZDYAE-HHHXNRCGSA-N 2 1 459.594 2.639 40 0 JFABMP C[N@H+](CC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CC[NH+](C)CC2)C1)C1CCCC1 ZINC000257299939 570138402 /nfs/dbraw/zinc/13/84/02/570138402.db2.gz RSGICXGDKWTNKO-RDPSFJRHSA-N 2 1 491.076 2.974 40 0 JFABMP C[N@@H+](CC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CC[NH+](C)CC2)C1)C1CCCC1 ZINC000257299939 570138403 /nfs/dbraw/zinc/13/84/03/570138403.db2.gz RSGICXGDKWTNKO-RDPSFJRHSA-N 2 1 491.076 2.974 40 0 JFABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@H]2c2cccc(C[NH2+]C3CCOCC3)c2)cc1 ZINC000257321844 570144971 /nfs/dbraw/zinc/14/49/71/570144971.db2.gz WDMUQNYBICWMRQ-IZZNHLLZSA-N 2 1 451.611 2.968 40 0 JFABMP NC(=[NH2+])Nc1ccc2[nH]c3c(c2c1)C[C@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@]1(CC[N@H+]2CC1CC1)[C@@H]3O5 ZINC000008036036 562938930 /nfs/dbraw/zinc/93/89/30/562938930.db2.gz VLNHDKDBGWXJEE-AUTMPROSSA-N 2 1 471.561 2.878 40 0 JFABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@@H]2c2cccc(C[NH2+]C3CCOCC3)c2)cc1 ZINC000257321842 570144892 /nfs/dbraw/zinc/14/48/92/570144892.db2.gz WDMUQNYBICWMRQ-CLJLJLNGSA-N 2 1 451.611 2.968 40 0 JFABMP C[N@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)[C@@H]([NH3+])Cc2ccccc2)CC1 ZINC000248149643 570075503 /nfs/dbraw/zinc/07/55/03/570075503.db2.gz STUBVOZISIFDOB-QDSKXPNFSA-N 2 1 452.574 2.893 40 0 JFABMP Cc1cccnc1CN1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257206966 570110056 /nfs/dbraw/zinc/11/00/56/570110056.db2.gz BFRDZTULWWUZKU-RUZDIDTESA-N 2 1 473.017 2.858 40 0 JFABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@H]2c2ccc(C[NH2+]C3CCOCC3)cc2)cc1 ZINC000257302686 570139200 /nfs/dbraw/zinc/13/92/00/570139200.db2.gz SDVUDHOSBUTPRT-IZZNHLLZSA-N 2 1 451.611 2.968 40 0 JFABMP CC[NH+](CC)CCCNC(=S)N(CCC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000006193059 520619528 /nfs/dbraw/zinc/61/95/28/520619528.db2.gz SSFFOOBXQBNXCV-UHFFFAOYSA-N 2 1 487.714 2.967 40 0 JFABMP CC[NH+](CC)CCCNC(=S)N(CCC[NH+]1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000006193065 520619711 /nfs/dbraw/zinc/61/97/11/520619711.db2.gz FIGVIAHQQHRAPN-UHFFFAOYSA-N 2 1 487.714 2.967 40 0 JFABMP O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](CC1CC1)CC2=O)NCC[NH+]1CCCC1 ZINC000253396090 570095927 /nfs/dbraw/zinc/09/59/27/570095927.db2.gz CZULMDFHMJDKES-OXOOYNAKSA-N 2 1 494.680 2.914 40 0 JFABMP C[N@H+](CC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CC[NH+](C)CC2)C1)C1CCCC1 ZINC000257249647 570123001 /nfs/dbraw/zinc/12/30/01/570123001.db2.gz JJFFYCATXYYKCR-RDPSFJRHSA-N 2 1 491.076 2.974 40 0 JFABMP C[N@@H+](CC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CC[NH+](C)CC2)C1)C1CCCC1 ZINC000257249647 570123002 /nfs/dbraw/zinc/12/30/02/570123002.db2.gz JJFFYCATXYYKCR-RDPSFJRHSA-N 2 1 491.076 2.974 40 0 JFABMP C[N@@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)CC[NH3+] ZINC000257297499 570137769 /nfs/dbraw/zinc/13/77/69/570137769.db2.gz RHMZVFCWHPFQFV-WKDRNLAYSA-N 2 1 451.489 2.552 40 0 JFABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@@H]2c2ccc(C[NH2+]C3CCOCC3)cc2)cc1 ZINC000257302684 570139246 /nfs/dbraw/zinc/13/92/46/570139246.db2.gz SDVUDHOSBUTPRT-CLJLJLNGSA-N 2 1 451.611 2.968 40 0 JFABMP CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)NCCC[NH+]3CCOCC3)cc2c1 ZINC000006197728 524057762 /nfs/dbraw/zinc/05/77/62/524057762.db2.gz LAMKXKWNBSJADI-UHFFFAOYSA-N 2 1 487.714 2.831 40 0 JFABMP CC(C)[N@@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NCC[NH+]2CCCC2)C(=O)C1 ZINC000253400103 570096611 /nfs/dbraw/zinc/09/66/11/570096611.db2.gz KPMJOYAIKICDLL-JZODFCAHSA-N 2 1 482.669 2.912 40 0 JFABMP CC(C)[N@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NCC[NH+]2CCCC2)C(=O)C1 ZINC000253400103 570096613 /nfs/dbraw/zinc/09/66/13/570096613.db2.gz KPMJOYAIKICDLL-JZODFCAHSA-N 2 1 482.669 2.912 40 0 JFABMP Cc1[nH+]ccn1Cc1ccccc1C(=O)N1CC[C@](O)(C[NH+]2CCN(c3ccccc3)CC2)C1 ZINC000257277106 570131747 /nfs/dbraw/zinc/13/17/47/570131747.db2.gz NWLILZDEIZDYAE-MHZLTWQESA-N 2 1 459.594 2.639 40 0 JFABMP CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)NCCC[NH+]1CCOCC1 ZINC000006193293 520646869 /nfs/dbraw/zinc/64/68/69/520646869.db2.gz MMOZIJMRHFPIAE-UHFFFAOYSA-N 2 1 487.714 2.886 40 0 JFABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@@H]2c2cccc(C[NH2+]C3CC[NH2+]CC3)c2)cc1 ZINC000257210525 570111215 /nfs/dbraw/zinc/11/12/15/570111215.db2.gz BUZPVONLJJAISX-FTJBHMTQSA-N 3 1 450.627 2.541 40 0 JFABMP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@@H]2c2cccc(CNC3CC[NH2+]CC3)c2)cc1 ZINC000257210525 570111217 /nfs/dbraw/zinc/11/12/17/570111217.db2.gz BUZPVONLJJAISX-FTJBHMTQSA-N 2 1 450.627 2.541 40 0 JFABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@@H]2c2cccc(CNC3CC[NH2+]CC3)c2)cc1 ZINC000257210525 570111218 /nfs/dbraw/zinc/11/12/18/570111218.db2.gz BUZPVONLJJAISX-FTJBHMTQSA-N 2 1 450.627 2.541 40 0 JFABMP CC(=O)N[C@]12C[N@H+](C)[C@H](c3ccccc3)[C@H]1CCN(C(=O)c1cccc(Cn3ccnc3)c1)C2 ZINC000257213299 570112050 /nfs/dbraw/zinc/11/20/50/570112050.db2.gz CGYUQSPQXFQDQQ-SLQPCKNISA-N 2 1 457.578 2.955 40 0 JFABMP Cc1cc(C(=O)N2CC[C@@](O)(C[N@@H+](C)Cc3ccc(F)cc3)C2)nc(C2(C)CC[NH+](C)CC2)n1 ZINC000257219359 570113994 /nfs/dbraw/zinc/11/39/94/570113994.db2.gz DGNGJGBRLDLFQP-AREMUKBSSA-N 2 1 469.605 2.616 40 0 JFABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@@H]2c2ccc(C[NH2+]C3CCOCC3)cc2)cc1 ZINC000257302685 570139261 /nfs/dbraw/zinc/13/92/61/570139261.db2.gz SDVUDHOSBUTPRT-FTJBHMTQSA-N 2 1 451.611 2.968 40 0 JFABMP C[NH+]1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)CCCC[NH3+])C2)CC1 ZINC000257343839 570151501 /nfs/dbraw/zinc/15/15/01/570151501.db2.gz ZUQBJBJEHBKKJL-DEOSSOPVSA-N 2 1 465.038 2.621 40 0 JFABMP COC1=CC2=C(NC3CC[NH+](Cc4ccccc4)CC3)NC(N3CCC[N@@H+](C)CC3)=[NH+][C@H]2C=C1OC ZINC000045789207 522650455 /nfs/dbraw/zinc/65/04/55/522650455.db2.gz ZIFDJNNXBBNSTD-ZEQRLZLVSA-N 3 1 492.668 2.705 40 0 in-vitro JFABMP COC1=CC2=C(NC3CC[NH+](Cc4ccccc4)CC3)NC(N3CCCN(C)CC3)=[NH+][C@H]2C=C1OC ZINC000045789207 522650465 /nfs/dbraw/zinc/65/04/65/522650465.db2.gz ZIFDJNNXBBNSTD-ZEQRLZLVSA-N 2 1 492.668 2.705 40 0 in-vitro JFABMP COc1ccccc1CNC(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CN(C)Cc2ccccc2)nn1 ZINC000008299002 565093411 /nfs/dbraw/zinc/09/34/11/565093411.db2.gz CBZGBAXJLMNPOD-RCXJIHSJSA-N 2 1 488.636 2.946 40 0 biogenic,in-vitro JFABMP C[N@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)[C@H]([NH3+])Cc2ccccc2)CC1 ZINC000248149011 570075495 /nfs/dbraw/zinc/07/54/95/570075495.db2.gz STUBVOZISIFDOB-HUVFLSCGSA-N 2 1 452.574 2.893 40 0 JFABMP CNC(=O)[C@H]1C[N@H+](CCc2ccccc2)CCN1C(=O)C1(C)CC[NH+](Cc2ccccc2)CC1 ZINC000257265942 570128195 /nfs/dbraw/zinc/12/81/95/570128195.db2.gz MAYZRQNBFKYISU-RUZDIDTESA-N 2 1 462.638 2.790 40 0 JFABMP CNC(=O)[C@H]1C[N@@H+](CCc2ccccc2)CCN1C(=O)C1(C)CC[NH+](Cc2ccccc2)CC1 ZINC000257265942 570128196 /nfs/dbraw/zinc/12/81/96/570128196.db2.gz MAYZRQNBFKYISU-RUZDIDTESA-N 2 1 462.638 2.790 40 0 JFABMP CC1CC[NH+](CC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000257284599 570134125 /nfs/dbraw/zinc/13/41/25/570134125.db2.gz PDJBDGXBSTZBPR-URXFXBBRSA-N 2 1 491.076 2.832 40 0 JFABMP Cc1[nH+]ccn1Cc1cccc(C(=O)N2CC[C@@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)c1 ZINC000257317591 570143802 /nfs/dbraw/zinc/14/38/02/570143802.db2.gz VKKPXIIRWVLYOR-HHHXNRCGSA-N 2 1 459.594 2.639 40 0 JFABMP C[NH+]1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CCCN(C(=O)CCCC[NH3+])C2)CC1 ZINC000257343840 570151572 /nfs/dbraw/zinc/15/15/72/570151572.db2.gz ZUQBJBJEHBKKJL-XMMPIXPASA-N 2 1 465.038 2.621 40 0 JFABMP