smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCCCC2)on1)NCc1ccc2c(c1)OCO2 ZINC000012482508 291489425 /nfs/dbraw/zinc/48/94/25/291489425.db2.gz FAWZYVMJPPWNPI-PMACEKPBSA-N 2 0 454.571 2.864 40 0 biogenic,in-vitro JFABRP CC[NH+](CC)CCCNC(=S)N(CCC[NH+](C)C)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000006193049 520620782 /nfs/dbraw/zinc/62/07/82/520620782.db2.gz HNFJMKPVNWEWCD-UHFFFAOYSA-N 2 0 461.676 2.897 40 0 JFABRP CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006196622 521283780 /nfs/dbraw/zinc/28/37/80/521283780.db2.gz JCTOWMAUABOKPM-UHFFFAOYSA-N 2 0 459.660 2.651 40 0 JFABRP Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1CCC[NH+]1CCOCC1 ZINC000223262845 569905279 /nfs/dbraw/zinc/90/52/79/569905279.db2.gz SLODPFVERBVVNH-ZEQRLZLVSA-N 2 0 470.687 2.756 40 0 JFABRP 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 570134476 /nfs/dbraw/zinc/13/44/76/570134476.db2.gz PKSGTTMRVIZSDC-SCPDWHHUSA-N 2 0 465.516 2.764 40 0 JFABRP CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCC[NH+](C)C ZINC000006192987 520596773 /nfs/dbraw/zinc/59/67/73/520596773.db2.gz GHCAIEUZQDHBHK-UHFFFAOYSA-N 2 0 489.686 2.659 40 0 JFABRP C[NH+](C)C1CCN(C(=O)c2cnc(-c3noc4cc(N5CC[NH+](C)CC5)ccc43)s2)CC1 ZINC000096154592 569736653 /nfs/dbraw/zinc/73/66/53/569736653.db2.gz FTJAJPLZXKEGKN-UHFFFAOYSA-N 2 0 454.600 2.869 40 0 JFABRP COC1=CC2=C(NC3CC[NH+](Cc4ccccc4)CC3)NC(N3CCC[N@H+](C)CC3)=[NH+][C@H]2C=C1OC ZINC000101793447 569805163 /nfs/dbraw/zinc/80/51/63/569805163.db2.gz ZIFDJNNXBBNSTD-RPWUZVMVSA-N 3 0 492.668 2.705 40 0 in-vitro JFABRP C[N@@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)[C@@H]([NH3+])Cc2ccccc2)CC1 ZINC000222014928 569883817 /nfs/dbraw/zinc/88/38/17/569883817.db2.gz STUBVOZISIFDOB-FGCOXFRFSA-N 2 0 452.574 2.893 40 0 JFABRP CC(=O)N[C@]12C[NH2+][C@H](c3ccccc3)[C@H]1CN(C(=O)c1ccc(OCC[NH+]3CCCC3)cc1)CC2 ZINC000257286803 570134649 /nfs/dbraw/zinc/13/46/49/570134649.db2.gz PNCYKNUDZMYBFK-STROYTFGSA-N 2 0 476.621 2.843 40 0 JFABRP CC(=O)N[C@]12C[NH2+][C@H](c3ccccc3)[C@H]1CN(C(=O)c1cccc(OCC[NH+]3CCCC3)c1)CC2 ZINC000257304648 570139731 /nfs/dbraw/zinc/13/97/31/570139731.db2.gz SMMRKKQWODGIIB-STROYTFGSA-N 2 0 476.621 2.843 40 0 JFABRP CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(Cc4cccc(F)c4)CC[NH+](C)CC3)CCN2C)c1 ZINC000257311007 570141743 /nfs/dbraw/zinc/14/17/43/570141743.db2.gz UHNVFIQYQMJVKP-DEOSSOPVSA-N 2 0 466.601 2.955 40 0 JFABRP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@H]2c2cccc(C[NH2+]C3CCOCC3)c2)cc1 ZINC000257321845 570144964 /nfs/dbraw/zinc/14/49/64/570144964.db2.gz WDMUQNYBICWMRQ-UIOOFZCWSA-N 2 0 451.611 2.968 40 0 JFABRP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@H]2c2ccc(C[NH2+]Cc3cnc(OC)nc3)cc2)cc1 ZINC000257334821 570148991 /nfs/dbraw/zinc/14/89/91/570148991.db2.gz YHMMQKCORVFRPC-UIOOFZCWSA-N 2 0 489.620 2.788 40 0 JFABRP O=C(Nc1ccccc1C1=[NH+]CCN1)c1ccc(C(=O)Nc2ccccc2C2=[NH+]CCN2)cc1 ZINC000001668428 194130941 /nfs/dbraw/zinc/13/09/41/194130941.db2.gz AELRLBOQEXSCBC-UHFFFAOYSA-N 2 0 452.518 2.891 40 0 JFABRP CC[NH+](CC)CCCNC(=S)N(CCC[NH+](C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000006193048 520619427 /nfs/dbraw/zinc/61/94/27/520619427.db2.gz AGTYAFRIDJVJHW-UHFFFAOYSA-N 2 0 475.659 2.617 40 0 JFABRP O=C(Nc1ccc(C2=[NH+]CCN2)cc1)C1CCC(C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)CC1 ZINC000001698489 527165848 /nfs/dbraw/zinc/16/58/48/527165848.db2.gz NFKLSSOWOWDOIH-UHFFFAOYSA-N 2 0 458.566 2.770 40 0 JFABRP Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1CCC[NH+]1CCOCC1 ZINC000223262688 569905297 /nfs/dbraw/zinc/90/52/97/569905297.db2.gz SLODPFVERBVVNH-DNQXCXABSA-N 2 0 470.687 2.756 40 0 JFABRP CC(C)Oc1ccc([C@H]2CN(C(=O)c3ccnc(N4CC[NH+](C)CC4)c3)[C@@H]3CC[NH2+]C[C@@H]32)cc1 ZINC000257240405 570120365 /nfs/dbraw/zinc/12/03/65/570120365.db2.gz HTHMTHKBKLTYSN-UBFVSLLYSA-N 2 0 463.626 2.838 40 0 JFABRP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@H]2c2ccc(C[NH2+]C3CCOCC3)cc2)cc1 ZINC000257302687 570139221 /nfs/dbraw/zinc/13/92/21/570139221.db2.gz SDVUDHOSBUTPRT-UIOOFZCWSA-N 2 0 451.611 2.968 40 0 JFABRP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@@H]2c2cccc(C[NH2+]C3CCOCC3)c2)cc1 ZINC000257321843 570144953 /nfs/dbraw/zinc/14/49/53/570144953.db2.gz WDMUQNYBICWMRQ-FTJBHMTQSA-N 2 0 451.611 2.968 40 0 JFABRP CC(=O)N[C@]12CN(C(=O)c3ccc(OCC[NH+]4CCCC4)cc3)[C@H](c3ccccc3)[C@H]1C[NH2+]CC2 ZINC000257335145 570148987 /nfs/dbraw/zinc/14/89/87/570148987.db2.gz YIVUURDKIYSAEK-STROYTFGSA-N 2 0 476.621 2.843 40 0 JFABRP CC(=O)N[C@]12C[N@H+](CC3(O)CCN(c4ccc(C)cc4)CC3)[C@H](c3ccccc3)[C@H]1CC[NH2+]C2 ZINC000257338712 570149992 /nfs/dbraw/zinc/14/99/92/570149992.db2.gz YYPUZAZUUIDXSJ-STROYTFGSA-N 2 0 462.638 2.868 40 0 JFABRP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@@H]2c2ccc(C[NH2+]C3CC[NH2+]CC3)cc2)cc1 ZINC000257344516 570151747 /nfs/dbraw/zinc/15/17/47/570151747.db2.gz ZXRFKIPWGYLZJA-FTJBHMTQSA-N 3 0 450.627 2.541 40 0 JFABRP O=C(Nc1cccc(C2=[NH+]CCN2)c1)c1ccc(C(=O)Nc2cccc(C3=[NH+]CCN3)c2)cc1 ZINC000001668425 194130742 /nfs/dbraw/zinc/13/07/42/194130742.db2.gz ZEWYTWWZLIKOPC-UHFFFAOYSA-N 2 0 452.518 2.891 40 0 JFABRP O=C(Nc1ccc(C2=[NH+]CCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)cc1 ZINC000001668427 194130766 /nfs/dbraw/zinc/13/07/66/194130766.db2.gz YMKGYWQAKWKNTM-UHFFFAOYSA-N 2 0 452.518 2.891 40 0 JFABRP C[NH+](C)[C@@H]1C[C@@H](C(N)=O)N(C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)[C@H]1c1ccccc1 ZINC000257206432 570109840 /nfs/dbraw/zinc/10/98/40/570109840.db2.gz BDJVXERNMAXWRZ-DSITVLBTSA-N 2 0 464.610 2.923 40 0 JFABRP CN(CC(=O)N1CCCC[C@H]1C1CCN(C(=O)COc2ccccc2)CC1)C1CC[NH+](C)CC1 ZINC000257252508 570123842 /nfs/dbraw/zinc/12/38/42/570123842.db2.gz JVAJVCRDWKJLTE-VWLOTQADSA-N 2 0 470.658 2.711 40 0 JFABRP CNc1cc(N2CCC[C@@](O)(C[NH2+]Cc3ccc(OCC[NH+]4CCC(C)CC4)c(OC)c3)C2)ncn1 ZINC000257323645 570145625 /nfs/dbraw/zinc/14/56/25/570145625.db2.gz WLGCDVLVSCBFLD-HHHXNRCGSA-N 2 0 498.672 2.759 40 0 JFABRP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@H]2c2ccc(C[NH2+]Cc3cnc(OC)nc3)cc2)cc1 ZINC000257334820 570149082 /nfs/dbraw/zinc/14/90/82/570149082.db2.gz YHMMQKCORVFRPC-IZZNHLLZSA-N 2 0 489.620 2.788 40 0 JFABRP CCCC[NH2+]CC(=O)Nc1cc(NC(=O)C[NH2+]CCCC)c(C)c(NC(=O)C[NH2+]CCCC)c1 ZINC000004792399 194399972 /nfs/dbraw/zinc/39/99/72/194399972.db2.gz BLZSZFQLQGOUTF-UHFFFAOYSA-N 3 0 476.666 2.980 40 0 JFABRP CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)NCCC[NH+](CC)CC)cc2c1 ZINC000006193075 521284237 /nfs/dbraw/zinc/28/42/37/521284237.db2.gz PUGUYOOCXIOIGN-UHFFFAOYSA-N 2 0 461.676 2.897 40 0 JFABRP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@@H]2c2cccc(C[NH2+]C3CC[NH2+]CC3)c2)cc1 ZINC000257210524 570111281 /nfs/dbraw/zinc/11/12/81/570111281.db2.gz BUZPVONLJJAISX-CLJLJLNGSA-N 3 0 450.627 2.541 40 0 JFABRP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@H]2c2cccc(C[NH2+]Cc3cnc(OC)nc3)c2)cc1 ZINC000257281198 570133061 /nfs/dbraw/zinc/13/30/61/570133061.db2.gz OOBWVFAUAQIALA-IZZNHLLZSA-N 2 0 489.620 2.788 40 0 JFABRP CC[NH+](CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NCCC[NH+](C)C ZINC000006193024 520596873 /nfs/dbraw/zinc/59/68/73/520596873.db2.gz JYGFSCQIXMNXPU-UHFFFAOYSA-N 2 0 461.676 2.897 40 0 JFABRP C[NH+](C)CCNc1nc(NCCC2CC[NH2+]CC2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329017451 570181790 /nfs/dbraw/zinc/18/17/90/570181790.db2.gz NMDWAKBAPMNOGQ-UHFFFAOYSA-N 2 0 452.525 2.661 40 0 JFABRP C[N@@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)[C@H]([NH3+])Cc2ccccc2)CC1 ZINC000057774399 195360021 /nfs/dbraw/zinc/36/00/21/195360021.db2.gz STUBVOZISIFDOB-AGILITTLSA-N 2 0 452.574 2.893 40 0 JFABRP CC[NH+](CC)CCCNC(=O)NC[C@H]1CCC[C@H](CNC(=O)NCCC[NH+](CC)CC)C1 ZINC000019015496 556326926 /nfs/dbraw/zinc/32/69/26/556326926.db2.gz YYFCLJLNIZFXFY-VXKWHMMOSA-N 2 0 454.704 2.855 40 0 JFABRP NC(=[NH2+])Nc1ccc2c(c1)[nH]c1c2C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000013863070 563003197 /nfs/dbraw/zinc/00/31/97/563003197.db2.gz XDKOGAAFSBGLBO-GYHUNEDQSA-N 2 0 471.561 2.878 40 0 JFABRP Cc1cc(N2CCC(O)(CN(C)C(=O)c3cccc(OCCC[NH3+])c3)CC2)c2cnccc2n1 ZINC000257209601 570110799 /nfs/dbraw/zinc/11/07/99/570110799.db2.gz BQZVDULAYDBGSS-UHFFFAOYSA-N 2 0 463.582 2.769 40 0 JFABRP C[NH+](C)[C@H]1CC2(CC[NH+](Cc3cc(OCc4ccccc4)ccc3OCC(N)=O)CC2)OC[C@]1(C)O ZINC000257257793 570125524 /nfs/dbraw/zinc/12/55/24/570125524.db2.gz KRCIAQIXKQSOKO-BDYUSTAISA-N 2 0 497.636 2.566 40 0 JFABRP CN1CCN(C(=O)C[C@H]2CN(C(=O)CC[NH+]3CCCCCC3)CC[C@@H]2Oc2ccccc2)CC1 ZINC000257303596 570139516 /nfs/dbraw/zinc/13/95/16/570139516.db2.gz SHWUDUQVHIMVET-ZCYQVOJMSA-N 2 0 470.658 2.713 40 0 JFABRP CNC(=O)c1cccc([C@H]2CN(C(=O)C3(Cc4cccc(F)c4)CC[NH+](C)CC3)CCN2C)c1 ZINC000257311008 570141749 /nfs/dbraw/zinc/14/17/49/570141749.db2.gz UHNVFIQYQMJVKP-XMMPIXPASA-N 2 0 466.601 2.955 40 0 JFABRP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@@H]2c2ccc(C[NH2+]Cc3cnc(OC)nc3)cc2)cc1 ZINC000257334818 570149030 /nfs/dbraw/zinc/14/90/30/570149030.db2.gz YHMMQKCORVFRPC-CLJLJLNGSA-N 2 0 489.620 2.788 40 0 JFABRP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@H]2c2ccc(C[NH2+]C3CC[NH2+]CC3)cc2)cc1 ZINC000257344517 570151706 /nfs/dbraw/zinc/15/17/06/570151706.db2.gz ZXRFKIPWGYLZJA-IZZNHLLZSA-N 3 0 450.627 2.541 40 0 JFABRP COC1=CC2=C(NC3CC[NH+](Cc4ccccc4)CC3)NC(N3CCC[N@H+](C)CC3)=[NH+][C@@H]2C=C1OC ZINC000045789204 522650676 /nfs/dbraw/zinc/65/06/76/522650676.db2.gz ZIFDJNNXBBNSTD-BJKOFHAPSA-N 3 0 492.668 2.705 40 0 in-vitro JFABRP CC[NH+](CC)CCCNC(=O)NC[C@@H]1CCC[C@H](CNC(=O)NCCC[NH+](CC)CC)C1 ZINC000019015492 556326810 /nfs/dbraw/zinc/32/68/10/556326810.db2.gz YYFCLJLNIZFXFY-SZPZYZBQSA-N 2 0 454.704 2.855 40 0 JFABRP Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1CCC[NH+]1CCOCC1 ZINC000223262796 569905313 /nfs/dbraw/zinc/90/53/13/569905313.db2.gz SLODPFVERBVVNH-BJKOFHAPSA-N 2 0 470.687 2.756 40 0 JFABRP CN(CC(=O)N1CCCC[C@@H]1C1CCN(C(=O)COc2ccccc2)CC1)C1CC[NH+](C)CC1 ZINC000257252507 570123847 /nfs/dbraw/zinc/12/38/47/570123847.db2.gz JVAJVCRDWKJLTE-RUZDIDTESA-N 2 0 470.658 2.711 40 0 JFABRP CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(C[NH+]4CCCCC4)cc3)C2)ncn1 ZINC000257266673 570128625 /nfs/dbraw/zinc/12/86/25/570128625.db2.gz MDZWGVSGXOYFLG-VWLOTQADSA-N 2 0 452.603 2.608 40 0 JFABRP CC(C)[NH+]1CCC(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)CC1 ZINC000257317046 570143705 /nfs/dbraw/zinc/14/37/05/570143705.db2.gz VIDLYDVNVKNEEG-ZCYQVOJMSA-N 2 0 470.658 2.567 40 0 JFABRP CNc1cc(N2CCC[C@](O)(C[NH2+]Cc3ccc(OCC[NH+]4CCC(C)CC4)c(OC)c3)C2)ncn1 ZINC000257323646 570145708 /nfs/dbraw/zinc/14/57/08/570145708.db2.gz WLGCDVLVSCBFLD-MHZLTWQESA-N 2 0 498.672 2.759 40 0 JFABRP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@@H]2c2ccc(C[NH2+]Cc3cnc(OC)nc3)cc2)cc1 ZINC000257334819 570149060 /nfs/dbraw/zinc/14/90/60/570149060.db2.gz YHMMQKCORVFRPC-FTJBHMTQSA-N 2 0 489.620 2.788 40 0 JFABRP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@H]2c2ccc(C[NH2+]C3CC[NH2+]CC3)cc2)cc1 ZINC000257344518 570151741 /nfs/dbraw/zinc/15/17/41/570151741.db2.gz ZXRFKIPWGYLZJA-UIOOFZCWSA-N 3 0 450.627 2.541 40 0 JFABRP C[N@@H+]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)[C@H]([NH3+])Cc2ccccc2)CC1 ZINC000057774402 195359919 /nfs/dbraw/zinc/35/99/19/195359919.db2.gz STUBVOZISIFDOB-TUACAJSNSA-N 2 0 452.574 2.893 40 0 JFABRP CC[NH+](CC)CCCNC(=O)NC[C@@H]1CCC[C@@H](CNC(=O)NCCC[NH+](CC)CC)C1 ZINC000019015489 556327019 /nfs/dbraw/zinc/32/70/19/556327019.db2.gz YYFCLJLNIZFXFY-FGZHOGPDSA-N 2 0 454.704 2.855 40 0 JFABRP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@H]2c2cccc(C[NH2+]C3CC[NH2+]CC3)c2)cc1 ZINC000257210527 570111271 /nfs/dbraw/zinc/11/12/71/570111271.db2.gz BUZPVONLJJAISX-UIOOFZCWSA-N 3 0 450.627 2.541 40 0 JFABRP CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(C[NH+]4CCCCC4)cc3)C2)ncn1 ZINC000257266672 570128480 /nfs/dbraw/zinc/12/84/80/570128480.db2.gz MDZWGVSGXOYFLG-RUZDIDTESA-N 2 0 452.603 2.608 40 0 JFABRP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@@H]2c2cccc(C[NH2+]Cc3cnc(OC)nc3)c2)cc1 ZINC000257281196 570133047 /nfs/dbraw/zinc/13/30/47/570133047.db2.gz OOBWVFAUAQIALA-CLJLJLNGSA-N 2 0 489.620 2.788 40 0 JFABRP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@@H]2c2ccc(C[NH2+]C3CC[NH2+]CC3)cc2)cc1 ZINC000257344515 570151716 /nfs/dbraw/zinc/15/17/16/570151716.db2.gz ZXRFKIPWGYLZJA-CLJLJLNGSA-N 3 0 450.627 2.541 40 0 JFABRP O=C(Nc1cccc(C2=[NH+]CCN2)c1)c1cccc(C(=O)Nc2cccc(C3=[NH+]CCN3)c2)c1 ZINC000001682416 194131338 /nfs/dbraw/zinc/13/13/38/194131338.db2.gz CKOJKJITLSXVSX-UHFFFAOYSA-N 2 0 452.518 2.891 40 0 JFABRP CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCC[NH+](C)C ZINC000036384860 563128543 /nfs/dbraw/zinc/12/85/43/563128543.db2.gz AJEHNNVDEZAAHB-UHFFFAOYSA-N 2 0 475.659 2.617 40 0 JFABRP Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1CCC[NH+]1CCOCC1 ZINC000223262741 569905322 /nfs/dbraw/zinc/90/53/22/569905322.db2.gz SLODPFVERBVVNH-RPWUZVMVSA-N 2 0 470.687 2.756 40 0 JFABRP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@H]2c2cccc(C[NH2+]C3CC[NH2+]CC3)c2)cc1 ZINC000257210526 570111331 /nfs/dbraw/zinc/11/13/31/570111331.db2.gz BUZPVONLJJAISX-IZZNHLLZSA-N 3 0 450.627 2.541 40 0 JFABRP Cc1cc(C(=O)N2CC[C@](O)(C[N@H+](C)Cc3ccc(F)cc3)C2)nc(C2(C)CC[NH+](C)CC2)n1 ZINC000257219360 570114002 /nfs/dbraw/zinc/11/40/02/570114002.db2.gz DGNGJGBRLDLFQP-SANMLTNESA-N 2 0 469.605 2.616 40 0 JFABRP CN1CCN(C(=O)C[C@H]2CN(C(=O)C[N@H+](C)C3CCCC3)CC[C@@H]2Oc2ccc(Cl)cc2)CC1 ZINC000257299939 570138400 /nfs/dbraw/zinc/13/84/00/570138400.db2.gz RSGICXGDKWTNKO-RDPSFJRHSA-N 2 0 491.076 2.974 40 0 JFABRP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@H]2c2cccc(C[NH2+]C3CCOCC3)c2)cc1 ZINC000257321844 570144969 /nfs/dbraw/zinc/14/49/69/570144969.db2.gz WDMUQNYBICWMRQ-IZZNHLLZSA-N 2 0 451.611 2.968 40 0 JFABRP 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 562938929 /nfs/dbraw/zinc/93/89/29/562938929.db2.gz VLNHDKDBGWXJEE-AUTMPROSSA-N 2 0 471.561 2.878 40 0 JFABRP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@H]2c2cccc(C[NH2+]Cc3cnc(OC)nc3)c2)cc1 ZINC000257281199 570132945 /nfs/dbraw/zinc/13/29/45/570132945.db2.gz OOBWVFAUAQIALA-UIOOFZCWSA-N 2 0 489.620 2.788 40 0 JFABRP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@@H]2c2cccc(C[NH2+]C3CCOCC3)c2)cc1 ZINC000257321842 570144891 /nfs/dbraw/zinc/14/48/91/570144891.db2.gz WDMUQNYBICWMRQ-CLJLJLNGSA-N 2 0 451.611 2.968 40 0 JFABRP C[N@@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)[C@@H]([NH3+])Cc2ccccc2)CC1 ZINC000248149643 570075500 /nfs/dbraw/zinc/07/55/00/570075500.db2.gz STUBVOZISIFDOB-QDSKXPNFSA-N 2 0 452.574 2.893 40 0 JFABRP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@@H]2c2cccc(C[NH2+]Cc3cnc(OC)nc3)c2)cc1 ZINC000257281197 570132953 /nfs/dbraw/zinc/13/29/53/570132953.db2.gz OOBWVFAUAQIALA-FTJBHMTQSA-N 2 0 489.620 2.788 40 0 JFABRP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@H]2c2ccc(C[NH2+]C3CCOCC3)cc2)cc1 ZINC000257302686 570139199 /nfs/dbraw/zinc/13/91/99/570139199.db2.gz SDVUDHOSBUTPRT-IZZNHLLZSA-N 2 0 451.611 2.968 40 0 JFABRP O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(CC1CC1)CC2=O)NCC[NH+]1CCCC1 ZINC000253396090 570095923 /nfs/dbraw/zinc/09/59/23/570095923.db2.gz CZULMDFHMJDKES-OXOOYNAKSA-N 2 0 494.680 2.914 40 0 JFABRP 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 570137768 /nfs/dbraw/zinc/13/77/68/570137768.db2.gz RHMZVFCWHPFQFV-WKDRNLAYSA-N 2 0 451.489 2.552 40 0 JFABRP COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@@H]2c2ccc(C[NH2+]C3CCOCC3)cc2)cc1 ZINC000257302684 570139245 /nfs/dbraw/zinc/13/92/45/570139245.db2.gz SDVUDHOSBUTPRT-CLJLJLNGSA-N 2 0 451.611 2.968 40 0 JFABRP CC(C)C[N@@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)N2CCN(C)CC2)C(=O)C1 ZINC000253405103 570097085 /nfs/dbraw/zinc/09/70/85/570097085.db2.gz RTTJMJBCRVOBIV-JQWXVRPUSA-N 2 0 482.669 2.722 40 0 JFABRP CC1CC[NH+](CC(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCN(C)CC3)CC2)CC1 ZINC000257306566 570140302 /nfs/dbraw/zinc/14/03/02/570140302.db2.gz SUUYVXBSLAAWSP-UHFFFAOYSA-N 2 0 470.658 2.570 40 0 JFABRP O=C(Nc1cccc(C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)c1)c1ccc(C2=[NH+]CCN2)cc1 ZINC000001691656 194131687 /nfs/dbraw/zinc/13/16/87/194131687.db2.gz PFGQCHVEBFCZAJ-UHFFFAOYSA-N 2 0 452.518 2.891 40 0 JFABRP CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006193360 194419719 /nfs/dbraw/zinc/41/97/19/194419719.db2.gz DFPTWBRMOFSDQY-UHFFFAOYSA-N 2 0 461.676 2.897 40 0 JFABRP O=C(Nc1ccc(C2=[NH+]CCN2)cc1)c1cccc(C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)c1 ZINC000000537872 553711046 /nfs/dbraw/zinc/71/10/46/553711046.db2.gz WNLQABWBUXJQHU-UHFFFAOYSA-N 2 0 452.518 2.891 40 0 JFABRP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCCCC2)on1)N1CCN(c2ccccn2)CC1 ZINC000012482524 555985770 /nfs/dbraw/zinc/98/57/70/555985770.db2.gz OCQKLLHIAGFABV-VXKWHMMOSA-N 2 0 466.630 2.563 40 0 biogenic,in-vitro JFABRP S=C(NCc1ccco1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[NH+]1CCN(c2ccccc2)CC1 ZINC000008636248 565101566 /nfs/dbraw/zinc/10/15/66/565101566.db2.gz FIZWHXXPXLOYTB-QNWVGRARSA-N 2 0 453.656 2.776 40 0 biogenic,in-vitro JFABRP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@@H]2c2cccc(C[NH2+]C3CC[NH2+]CC3)c2)cc1 ZINC000257210525 570111212 /nfs/dbraw/zinc/11/12/12/570111212.db2.gz BUZPVONLJJAISX-FTJBHMTQSA-N 3 0 450.627 2.541 40 0 JFABRP Cc1cc(C(=O)N2CC[C@@](O)(C[N@H+](C)Cc3ccc(F)cc3)C2)nc(C2(C)CC[NH+](C)CC2)n1 ZINC000257219359 570113992 /nfs/dbraw/zinc/11/39/92/570113992.db2.gz DGNGJGBRLDLFQP-AREMUKBSSA-N 2 0 469.605 2.616 40 0 JFABRP COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@@H]2c2ccc(C[NH2+]C3CCOCC3)cc2)cc1 ZINC000257302685 570139260 /nfs/dbraw/zinc/13/92/60/570139260.db2.gz SDVUDHOSBUTPRT-FTJBHMTQSA-N 2 0 451.611 2.968 40 0 JFABRP COC1=CC2=C(NC3CC[NH+](Cc4ccccc4)CC3)NC(N3CCC[N@H+](C)CC3)=[NH+][C@H]2C=C1OC ZINC000045789207 522650433 /nfs/dbraw/zinc/65/04/33/522650433.db2.gz ZIFDJNNXBBNSTD-ZEQRLZLVSA-N 3 0 492.668 2.705 40 0 in-vitro JFABRP COc1ccccc1CNC(=O)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CN(C)Cc2ccccc2)nn1 ZINC000008299002 565093408 /nfs/dbraw/zinc/09/34/08/565093408.db2.gz CBZGBAXJLMNPOD-RCXJIHSJSA-N 2 0 488.636 2.946 40 0 biogenic,in-vitro JFABRP C[N@@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)[C@H]([NH3+])Cc2ccccc2)CC1 ZINC000248149011 570075493 /nfs/dbraw/zinc/07/54/93/570075493.db2.gz STUBVOZISIFDOB-HUVFLSCGSA-N 2 0 452.574 2.893 40 0 JFABRP