smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CNC(=NCCc1c[nH+]c[nH]1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524189 561709646 /nfs/dbraw/zinc/70/96/46/561709646.db2.gz MZKNCHCTZBSPNY-UHFFFAOYSA-N 1 2 550.892 4.886 1 30 KJEFLO N#CNC(=NCCc1c[nH]c[nH+]1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524189 561709645 /nfs/dbraw/zinc/70/96/45/561709645.db2.gz MZKNCHCTZBSPNY-UHFFFAOYSA-N 1 2 550.892 4.886 1 30 KJEFLO COc1cc(Nc2c(C#N)cnc3cc(OCC[NH+]4CCOCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000013470117 561713829 /nfs/dbraw/zinc/71/38/29/561713829.db2.gz LPZXIIKERBMSSI-UHFFFAOYSA-N 1 2 503.386 4.885 1 30 KJEFLO COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/[C@@H](C)[NH+]1CCOCC1 ZINC000013492818 561716336 /nfs/dbraw/zinc/71/63/36/561716336.db2.gz WOFIZAYJDLKJBI-WUTVXBCWSA-N 1 2 509.969 4.867 1 30 KJEFLO COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/[C@H](C)[NH+]1CCOCC1 ZINC000013492819 561716411 /nfs/dbraw/zinc/71/64/11/561716411.db2.gz WOFIZAYJDLKJBI-GIZXNFQBSA-N 1 2 509.969 4.867 1 30 KJEFLO Cc1ccc(C[NH+]2CCC(C(=O)NO)(S(=O)(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)CC2)cc1 ZINC000013521118 561717042 /nfs/dbraw/zinc/71/70/42/561717042.db2.gz GWQPVXKPORBEIM-UHFFFAOYSA-N 1 2 529.058 4.541 1 30 KJEFLO COc1cccc(-c2cc(NS(C)(=O)=O)ccc2CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013559191 561719482 /nfs/dbraw/zinc/71/94/82/561719482.db2.gz JEUIGZFCGGXISK-MHZLTWQESA-N 1 2 502.596 4.645 1 30 KJEFLO COc1cccc(-c2cc(NS(C)(=O)=O)ccc2CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013559192 561719468 /nfs/dbraw/zinc/71/94/68/561719468.db2.gz JEUIGZFCGGXISK-HHHXNRCGSA-N 1 2 502.596 4.645 1 30 KJEFLO Cn1c[nH+]cc1[C@@H](OCc1c(-c2cccc(Br)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587377 561720640 /nfs/dbraw/zinc/72/06/40/561720640.db2.gz VXVRUWALANZFFN-VWLOTQADSA-N 1 2 514.383 4.598 1 30 KJEFLO Cn1c[nH+]cc1[C@H](OCc1c(-c2cccc(Br)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587378 561720654 /nfs/dbraw/zinc/72/06/54/561720654.db2.gz VXVRUWALANZFFN-RUZDIDTESA-N 1 2 514.383 4.598 1 30 KJEFLO Cn1c[nH+]cc1[C@@H](OCc1c(-c2cccc(OC(F)(F)F)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587383 561720603 /nfs/dbraw/zinc/72/06/03/561720603.db2.gz FSSFYFUDWJPZMF-VWLOTQADSA-N 1 2 519.483 4.734 1 30 KJEFLO Cn1c[nH+]cc1[C@H](OCc1c(-c2cccc(OC(F)(F)F)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587384 561720616 /nfs/dbraw/zinc/72/06/16/561720616.db2.gz FSSFYFUDWJPZMF-RUZDIDTESA-N 1 2 519.483 4.734 1 30 KJEFLO Cn1c[nH+]cc1[C@@H](OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587385 561720636 /nfs/dbraw/zinc/72/06/36/561720636.db2.gz AXIVWWPYPSYJLD-VWLOTQADSA-N 1 2 519.483 4.734 1 30 KJEFLO Cn1c[nH+]cc1[C@H](OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587386 561720690 /nfs/dbraw/zinc/72/06/90/561720690.db2.gz AXIVWWPYPSYJLD-RUZDIDTESA-N 1 2 519.483 4.734 1 30 KJEFLO N#Cc1ccc2cc1Oc1ccc(C#CC3CCCCC3)c(c1)CN1CCN(Cc3c[nH+]cn3C2)CC1=O ZINC000013589246 561721271 /nfs/dbraw/zinc/72/12/71/561721271.db2.gz OFEALQXVDCUNBG-UHFFFAOYSA-N 1 2 505.622 4.685 1 30 KJEFLO COc1cc2cc3ncc(C#N)c(Nc4cc(OC)c(OC)c(OC)c4)c3cc2cc1OCC[NH+]1CCOCC1 ZINC000014945443 561743099 /nfs/dbraw/zinc/74/30/99/561743099.db2.gz IJEOPJJXRIIVFU-UHFFFAOYSA-N 1 2 544.608 4.749 1 30 KJEFLO COc1cc2cc3c(cc2cc1OCC[NH+]1CCOCC1)ncc(C#N)c3Nc1cc(OC)c(OC)c(OC)c1 ZINC000014945449 561743143 /nfs/dbraw/zinc/74/31/43/561743143.db2.gz IDFGFXNUUGBOLS-UHFFFAOYSA-N 1 2 544.608 4.749 1 30 KJEFLO Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH+]cn2C)c2ccc(C#N)cc2)Cc2ccc(-c3ccccc3)cc2)c1 ZINC000014952285 561746242 /nfs/dbraw/zinc/74/62/42/561746242.db2.gz MUGOBVVTADQYDA-UHFFFAOYSA-N 1 2 565.703 4.590 1 30 KJEFLO Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc([C@@H](NC=O)c3c[nH+]cn3Cc3ccc(C#N)cc3)ccc21 ZINC000014955763 561747505 /nfs/dbraw/zinc/74/75/05/561747505.db2.gz JHZVNQFWHURWJH-GDLZYMKVSA-N 1 2 507.981 4.811 1 30 KJEFLO Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc([C@H](NC=O)c3c[nH+]cn3Cc3ccc(C#N)cc3)ccc21 ZINC000014955767 561747514 /nfs/dbraw/zinc/74/75/14/561747514.db2.gz JHZVNQFWHURWJH-LJAQVGFWSA-N 1 2 507.981 4.811 1 30 KJEFLO COC(=O)[C@H](CCSC)NC(=O)c1cccc(CN(Cc2c[nH+]cn2Cc2ccc(C#N)cc2)Cc2ccc(C#N)cc2)c1 ZINC000026151500 561767708 /nfs/dbraw/zinc/76/77/08/561767708.db2.gz UHBVRZRMCWMQGX-YTTGMZPUSA-N 1 2 606.752 4.902 1 30 KJEFLO O[NH+]=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1 ZINC000026270586 561777155 /nfs/dbraw/zinc/77/71/55/561777155.db2.gz BRWNRKJLORSIMY-ZRTHHSRSSA-N 1 2 521.661 4.694 1 30 KJEFLO CC(C)(C)OC(=O)NCCC[N@@H+](Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2cccc(Cl)c2)C1=O ZINC000026748313 561819262 /nfs/dbraw/zinc/81/92/62/561819262.db2.gz GDPDFNXDSFOTHH-NDEPHWFRSA-N 1 2 577.129 4.974 1 30 KJEFLO CC(C)(C)OC(=O)NCCC[N@H+](Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2cccc(Cl)c2)C1=O ZINC000026748313 561819260 /nfs/dbraw/zinc/81/92/60/561819260.db2.gz GDPDFNXDSFOTHH-NDEPHWFRSA-N 1 2 577.129 4.974 1 30 KJEFLO CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/C[NH+]1CCOCC1 ZINC000027075029 561833969 /nfs/dbraw/zinc/83/39/69/561833969.db2.gz NASQXHHMCASBFI-QPJJXVBHSA-N 1 2 536.430 4.838 1 30 KJEFLO C#CCN(Cc1cc2c(cc1Cl)nc(C[NH+]1CCCCC1)n(C)c2=O)c1ccc(C(=O)NCc2cccnc2)cc1 ZINC000027192939 561843865 /nfs/dbraw/zinc/84/38/65/561843865.db2.gz DCDSBGMXFVLYHN-UHFFFAOYSA-N 1 2 569.109 4.538 1 30 KJEFLO C#CCN(Cc1cc2c(cc1Cl)nc(C[NH+]1CCCCC1)n(CC(=O)N(CC)CC)c2=O)c1ccc(C(=O)NCc2cccnc2)cc1 ZINC000027195862 561844281 /nfs/dbraw/zinc/84/42/81/561844281.db2.gz SWQSZDMBGUUMRF-UHFFFAOYSA-N 1 2 668.242 4.869 1 30 KJEFLO C=CCNc1nc(N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2c1ncn2CC=C ZINC000027328080 561854033 /nfs/dbraw/zinc/85/40/33/561854033.db2.gz FPDHQXBFZIVLIX-UHFFFAOYSA-N 1 2 501.585 4.800 1 30 KJEFLO C=CCNc1nc2c(ncn2CC=C)c(N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000027328437 561854183 /nfs/dbraw/zinc/85/41/83/561854183.db2.gz DNCWKEUOFPQAOA-UHFFFAOYSA-N 1 2 501.585 4.800 1 30 KJEFLO C=CCNc1nc(N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ncn(CC=C)c21 ZINC000027414804 561856985 /nfs/dbraw/zinc/85/69/85/561856985.db2.gz ODSUPMLBFSEACA-UHFFFAOYSA-N 1 2 501.585 4.800 1 30 KJEFLO N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2c3ccccc3CCN(Cc3cccc(Br)c3)C2=O)cc1 ZINC000027863629 561887462 /nfs/dbraw/zinc/88/74/62/561887462.db2.gz ASGRMKOMFCIGQU-MUUNZHRXSA-N 1 2 540.465 4.981 1 30 KJEFLO N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2c3ccccc3CCN(Cc3cccc(Br)c3)C2=O)cc1 ZINC000027863636 561887447 /nfs/dbraw/zinc/88/74/47/561887447.db2.gz ASGRMKOMFCIGQU-NDEPHWFRSA-N 1 2 540.465 4.981 1 30 KJEFLO Cn1c[nH+]cc1[C@@H](OCc1c(-c2cccc(C(F)(F)F)c2)cc(C#N)n(C)c1=O)c1ccc(C#N)cc1 ZINC000028353458 561915929 /nfs/dbraw/zinc/91/59/29/561915929.db2.gz LPLRFECVNFTFFX-VWLOTQADSA-N 1 2 503.484 4.854 1 30 KJEFLO Cn1c[nH+]cc1[C@H](OCc1c(-c2cccc(C(F)(F)F)c2)cc(C#N)n(C)c1=O)c1ccc(C#N)cc1 ZINC000028353465 561915899 /nfs/dbraw/zinc/91/58/99/561915899.db2.gz LPLRFECVNFTFFX-RUZDIDTESA-N 1 2 503.484 4.854 1 30 KJEFLO NC(=O)N(O)CCC#Cc1ccc(OCCN2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000028386100 561921119 /nfs/dbraw/zinc/92/11/19/561921119.db2.gz DGLAILDSPYOZLT-GDLZYMKVSA-N 1 2 533.072 4.638 1 30 KJEFLO CCOc1cccc(-c2cc(C#N)ccc2CN(Cc2c[nH+]cn2Cc2ccc(C#N)cc2)S(C)(=O)=O)c1 ZINC000028389916 561922112 /nfs/dbraw/zinc/92/21/12/561922112.db2.gz BMKLSRFMQGRZMC-UHFFFAOYSA-N 1 2 525.634 4.702 1 30 KJEFLO Cn1cnc(S(=O)(=O)N(Cc2ccc3ccccc3c2Br)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028475257 561927862 /nfs/dbraw/zinc/92/78/62/561927862.db2.gz RLPQEDLXFSQTGA-VWLOTQADSA-N 1 2 630.572 4.763 1 30 KJEFLO Cn1cnc(S(=O)(=O)N(Cc2ccc3ccccc3c2Br)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028475260 561927869 /nfs/dbraw/zinc/92/78/69/561927869.db2.gz RLPQEDLXFSQTGA-RUZDIDTESA-N 1 2 630.572 4.763 1 30 KJEFLO COc1ccccc1Oc1ccc(Nc2c3c(C)c(NC(=O)OCC[NH+]4CCOCC4)cn3ncc2C#N)cc1 ZINC000028567944 561937135 /nfs/dbraw/zinc/93/71/35/561937135.db2.gz LTVZJIAYZPHDRB-UHFFFAOYSA-N 1 2 542.596 4.940 1 30 KJEFLO COc1ccccc1Oc1ccc(Nc2c3c(C)c(NC(=O)NCC[NH+]4CCOCC4)cn3ncc2C#N)cc1 ZINC000028567968 561937104 /nfs/dbraw/zinc/93/71/04/561937104.db2.gz ZVVMZLPTOJNISN-UHFFFAOYSA-N 1 2 541.612 4.513 1 30 KJEFLO Cc1c(NC(=O)NCC[NH+]2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4F)cc3)c12 ZINC000028567972 561937112 /nfs/dbraw/zinc/93/71/12/561937112.db2.gz JZHFTOALJLSYET-UHFFFAOYSA-N 1 2 529.576 4.643 1 30 KJEFLO COc1cccc(Oc2ccc(Nc3c4c(C)c(NC(=O)NCC[NH+]5CCOCC5)cn4ncc3C#N)cc2)c1 ZINC000028567975 561937085 /nfs/dbraw/zinc/93/70/85/561937085.db2.gz LRNCHQCDHRZUAV-UHFFFAOYSA-N 1 2 541.612 4.513 1 30 KJEFLO COc1cccc(Oc2ccc(Nc3c4c(C)c(NC(=O)OCC[NH+]5CCOCC5)cn4ncc3C#N)cc2)c1 ZINC000028569192 561937927 /nfs/dbraw/zinc/93/79/27/561937927.db2.gz QFMODWYVKACTFP-UHFFFAOYSA-N 1 2 542.596 4.940 1 30 KJEFLO Cc1c(NC(=O)OCC[NH+]2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12 ZINC000028569482 561938202 /nfs/dbraw/zinc/93/82/02/561938202.db2.gz NIUHTNSSXOWVAU-UHFFFAOYSA-N 1 2 512.570 4.931 1 30 KJEFLO Cc1c(NC(=O)NCC[NH+]2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12 ZINC000028569485 561938210 /nfs/dbraw/zinc/93/82/10/561938210.db2.gz VGOAPBUSZLHPJT-UHFFFAOYSA-N 1 2 511.586 4.504 1 30 KJEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCNC(=O)Oc3ccccc3)c2)CC1 ZINC000028642476 561943577 /nfs/dbraw/zinc/94/35/77/561943577.db2.gz FYSQKPRMNIHYDZ-UHFFFAOYSA-N 1 2 523.662 4.597 1 30 KJEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNC(=O)Oc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028642476 561943576 /nfs/dbraw/zinc/94/35/76/561943576.db2.gz FYSQKPRMNIHYDZ-UHFFFAOYSA-N 1 2 523.662 4.597 1 30 KJEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNC(=O)Oc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028642476 561943572 /nfs/dbraw/zinc/94/35/72/561943572.db2.gz FYSQKPRMNIHYDZ-UHFFFAOYSA-N 1 2 523.662 4.597 1 30 KJEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCNC(=O)Oc3ccccc3)c2)CC1 ZINC000028642476 561943570 /nfs/dbraw/zinc/94/35/70/561943570.db2.gz FYSQKPRMNIHYDZ-UHFFFAOYSA-N 1 2 523.662 4.597 1 30 KJEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCNC(=O)Nc3ccccc3)c2)CC1 ZINC000028642611 561943674 /nfs/dbraw/zinc/94/36/74/561943674.db2.gz GLIHHDLJQYXTMG-UHFFFAOYSA-N 1 2 522.678 4.630 1 30 KJEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNC(=O)Nc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028642611 561943672 /nfs/dbraw/zinc/94/36/72/561943672.db2.gz GLIHHDLJQYXTMG-UHFFFAOYSA-N 1 2 522.678 4.630 1 30 KJEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNC(=O)Nc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028642611 561943670 /nfs/dbraw/zinc/94/36/70/561943670.db2.gz GLIHHDLJQYXTMG-UHFFFAOYSA-N 1 2 522.678 4.630 1 30 KJEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCNC(=O)Nc3ccccc3)c2)CC1 ZINC000028642611 561943668 /nfs/dbraw/zinc/94/36/68/561943668.db2.gz GLIHHDLJQYXTMG-UHFFFAOYSA-N 1 2 522.678 4.630 1 30 KJEFLO O=C(c1ccc(OCC[NH+]2CCOCC2)cc1)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000028643783 561944265 /nfs/dbraw/zinc/94/42/65/561944265.db2.gz PXZPSJOZJAAKOS-XXGIQBRXSA-N 1 2 508.618 4.590 1 30 KJEFLO O[C@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc(Cl)cc3)cc2F)CC1)c1ccc(F)cc1F ZINC000028712563 561953231 /nfs/dbraw/zinc/95/32/31/561953231.db2.gz BFUPJYPNHDFPEU-MWKDUONYSA-N 1 2 555.004 4.809 1 30 KJEFLO O[C@@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc(Cl)cc3)cc2F)CC1)c1ccc(F)cc1F ZINC000028712564 561953199 /nfs/dbraw/zinc/95/31/99/561953199.db2.gz BFUPJYPNHDFPEU-DMFIQNIRSA-N 1 2 555.004 4.809 1 30 KJEFLO O[C@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc(Br)cc3)cc2F)CC1)c1ccc(F)cc1F ZINC000028712565 561953186 /nfs/dbraw/zinc/95/31/86/561953186.db2.gz WPWYFYNHLKKSKQ-MWKDUONYSA-N 1 2 599.455 4.919 1 30 KJEFLO O[C@@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc(Br)cc3)cc2F)CC1)c1ccc(F)cc1F ZINC000028712566 561953229 /nfs/dbraw/zinc/95/32/29/561953229.db2.gz WPWYFYNHLKKSKQ-DMFIQNIRSA-N 1 2 599.455 4.919 1 30 KJEFLO Cn1c[nH+]cc1CN1C[C@@H](N(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815080 561962114 /nfs/dbraw/zinc/96/21/14/561962114.db2.gz CWNTVESAIIFZNU-QHCPKHFHSA-N 1 2 566.609 4.528 1 30 KJEFLO Cn1c[nH+]cc1CN1C[C@H](N(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815082 561962078 /nfs/dbraw/zinc/96/20/78/561962078.db2.gz CWNTVESAIIFZNU-HSZRJFAPSA-N 1 2 566.609 4.528 1 30 KJEFLO Cn1c[nH+]cc1CN1C[C@@H](N(CCc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815094 561962081 /nfs/dbraw/zinc/96/20/81/561962081.db2.gz HJRURIMTETWBOK-DEOSSOPVSA-N 1 2 580.636 4.570 1 30 KJEFLO Cn1c[nH+]cc1CN1C[C@H](N(CCc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815095 561962150 /nfs/dbraw/zinc/96/21/50/561962150.db2.gz HJRURIMTETWBOK-XMMPIXPASA-N 1 2 580.636 4.570 1 30 KJEFLO Cn1c[nH+]cc1CN1C[C@@H](N(CC2CCN(C(=O)c3ccc(Cl)cc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815506 561962831 /nfs/dbraw/zinc/96/28/31/561962831.db2.gz PDCMPOOUAANFEP-LJAQVGFWSA-N 1 2 644.201 4.515 1 30 KJEFLO Cn1c[nH+]cc1CN1C[C@H](N(CC2CCN(C(=O)c3ccc(Cl)cc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815508 561962833 /nfs/dbraw/zinc/96/28/33/561962833.db2.gz PDCMPOOUAANFEP-GDLZYMKVSA-N 1 2 644.201 4.515 1 30 KJEFLO COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2cccc3ccccc32)CC1 ZINC000028815678 561963063 /nfs/dbraw/zinc/96/30/63/561963063.db2.gz RNUXHICGTGBPBD-NDEPHWFRSA-N 1 2 612.756 4.546 1 30 KJEFLO COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2cccc3ccccc32)CC1 ZINC000028815680 561963079 /nfs/dbraw/zinc/96/30/79/561963079.db2.gz RNUXHICGTGBPBD-MUUNZHRXSA-N 1 2 612.756 4.546 1 30 KJEFLO NC(=[NH2+])NC(=O)c1ccc(CSc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)c(Br)c1 ZINC000028819131 561965523 /nfs/dbraw/zinc/96/55/23/561965523.db2.gz IXMGLFOYHQWCHY-UHFFFAOYSA-N 1 2 525.388 4.607 1 30 KJEFLO CC(C)CO/N=C/COc1ccc(C[NH+]2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F ZINC000028884157 561977396 /nfs/dbraw/zinc/97/73/96/561977396.db2.gz WGXXTIHJEXZLJF-LODFRUGASA-N 1 2 527.568 4.503 1 30 KJEFLO Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2cc(Br)c(O)c(Br)c2)=CC4=[NH+]CC3)cc1 ZINC000028895576 561978971 /nfs/dbraw/zinc/97/89/71/561978971.db2.gz GFSWRVPIDXNRNT-UHFFFAOYSA-N 1 2 619.335 4.522 1 30 KJEFLO CC[C@@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc(C#N)cc1 ZINC000028968068 561985485 /nfs/dbraw/zinc/98/54/85/561985485.db2.gz MLBHNPAXTLCWTO-VCXVHRGASA-N 1 2 668.864 4.854 1 30 KJEFLO CC[C@@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc(C#N)cc1 ZINC000028968068 561985484 /nfs/dbraw/zinc/98/54/84/561985484.db2.gz MLBHNPAXTLCWTO-VCXVHRGASA-N 1 2 668.864 4.854 1 30 KJEFLO CC(=O)N1CCN(c2nc(CO[C@H](c3c[nH+]cn3C)c3ccc(C#N)cc3)c(-c3cccc(Cl)c3)cc2C#N)CC1 ZINC000029326628 562013511 /nfs/dbraw/zinc/01/35/11/562013511.db2.gz NSUUDAUUQPVPAO-PMERELPUSA-N 1 2 566.065 4.854 1 30 KJEFLO CC(=O)N1CCN(c2nc(CO[C@@H](c3c[nH+]cn3C)c3ccc(C#N)cc3)c(-c3cccc(Cl)c3)cc2C#N)CC1 ZINC000029326633 562013523 /nfs/dbraw/zinc/01/35/23/562013523.db2.gz NSUUDAUUQPVPAO-SSEXGKCCSA-N 1 2 566.065 4.854 1 30 KJEFLO Cn1c[nH+]cc1[C@@H](OCc1nc(N2CCC(C(N)=O)CC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000029337222 562014539 /nfs/dbraw/zinc/01/45/39/562014539.db2.gz JUYGKHWFFVPZSG-LJAQVGFWSA-N 1 2 566.065 4.887 1 30 KJEFLO Cn1c[nH+]cc1[C@H](OCc1nc(N2CCC(C(N)=O)CC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000029337227 562014569 /nfs/dbraw/zinc/01/45/69/562014569.db2.gz JUYGKHWFFVPZSG-GDLZYMKVSA-N 1 2 566.065 4.887 1 30 KJEFLO N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1c[nH+]cn1C2 ZINC000029487409 562028578 /nfs/dbraw/zinc/02/85/78/562028578.db2.gz QGCNWBQUPNGUPL-GDLZYMKVSA-N 1 2 527.584 4.971 1 30 KJEFLO COc1cc(Cn2c(CCc3ccccc3)[nH+]c3cc([C@@H]4C[C@@H]4C(=O)NO)ccc32)cc(OC)c1OC ZINC000034417614 562038983 /nfs/dbraw/zinc/03/89/83/562038983.db2.gz XCVUVBPELUPMTF-VXKWHMMOSA-N 1 2 501.583 4.505 1 30 KJEFLO COc1cc(Cn2c(CCc3ccccc3)[nH+]c3cc([C@H]4C[C@@H]4C(=O)NO)ccc32)cc(OC)c1OC ZINC000034417615 562038945 /nfs/dbraw/zinc/03/89/45/562038945.db2.gz XCVUVBPELUPMTF-YADHBBJMSA-N 1 2 501.583 4.505 1 30 KJEFLO COc1cc(Cn2c(CCc3ccccc3)[nH+]c3cc([C@@H]4C[C@H]4C(=O)NO)ccc32)cc(OC)c1OC ZINC000034417616 562039011 /nfs/dbraw/zinc/03/90/11/562039011.db2.gz XCVUVBPELUPMTF-FCHUYYIVSA-N 1 2 501.583 4.505 1 30 KJEFLO COc1cc(Cn2c(CCc3ccccc3)[nH+]c3cc([C@H]4C[C@H]4C(=O)NO)ccc32)cc(OC)c1OC ZINC000034417617 562038998 /nfs/dbraw/zinc/03/89/98/562038998.db2.gz XCVUVBPELUPMTF-FGZHOGPDSA-N 1 2 501.583 4.505 1 30 KJEFLO N#Cc1c(NC(=O)c2ccco2)nc(-c2ccc(F)cc2[O-])cc1-c1cccc(C[N@H+]2CCC[NH2+]CC2)c1 ZINC000034998889 562044331 /nfs/dbraw/zinc/04/43/31/562044331.db2.gz UFSLGMPJQPTAIP-UHFFFAOYSA-N 1 2 511.557 4.773 1 30 KJEFLO N#Cc1c(NC(=O)c2ccco2)nc(-c2ccc(F)cc2[O-])cc1-c1cccc(C[N@@H+]2CCC[NH2+]CC2)c1 ZINC000034998889 562044330 /nfs/dbraw/zinc/04/43/30/562044330.db2.gz UFSLGMPJQPTAIP-UHFFFAOYSA-N 1 2 511.557 4.773 1 30 KJEFLO CS(=O)(=O)N1CCC(CN(c2[nH]c3cc(F)c(F)cc3[nH+]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000036351861 562059399 /nfs/dbraw/zinc/05/93/99/562059399.db2.gz OXWLVPYZQKYQFE-PFPZSTESSA-N 1 2 539.652 4.701 1 30 KJEFLO CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCn1cc[nH+]c1 ZINC000040939070 562085652 /nfs/dbraw/zinc/08/56/52/562085652.db2.gz DAMJBUUVVWRAQN-UHFFFAOYSA-N 1 2 509.614 4.990 1 30 KJEFLO CC(C)CC[C@]1([NH2+]Cc2ccccc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000042805319 562089027 /nfs/dbraw/zinc/08/90/27/562089027.db2.gz BYLBOUQFELITFY-PMERELPUSA-N 1 2 608.742 4.544 1 30 KJEFLO Cc1cccc(NC(=NC#N)NCc2ccc(-c3[nH]nc4c3Cc3cc(CN5CC[NH+](C)CC5)ccc3-4)s2)c1 ZINC000043532426 562649363 /nfs/dbraw/zinc/64/93/63/562649363.db2.gz DVBOLYOHBJOWNU-UHFFFAOYSA-N 1 2 536.709 4.804 1 30 KJEFLO Cc1cccc(NC(=NC#N)NCc2ccc(-c3n[nH]c4c3Cc3cc(C[NH+]5CCN(C)CC5)ccc3-4)s2)c1 ZINC000043532426 562649362 /nfs/dbraw/zinc/64/93/62/562649362.db2.gz DVBOLYOHBJOWNU-UHFFFAOYSA-N 1 2 536.709 4.804 1 30 KJEFLO Cc1cccc(NC(=NC#N)NCc2ccc(-c3n[nH]c4c3Cc3cc(CN5CC[NH+](C)CC5)ccc3-4)s2)c1 ZINC000043532426 562649361 /nfs/dbraw/zinc/64/93/61/562649361.db2.gz DVBOLYOHBJOWNU-UHFFFAOYSA-N 1 2 536.709 4.804 1 30 KJEFLO Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH+]cn2C)c2ccc(C#N)cc2)Cc2cccc(-c3ccccc3)c2)c1 ZINC000043532572 562649400 /nfs/dbraw/zinc/64/94/00/562649400.db2.gz RHJUQZKMGKSJEL-UHFFFAOYSA-N 1 2 565.703 4.590 1 30 KJEFLO Cn1c[nH+]cc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1cccc2cccnc21)c1ccc(C#N)cc1 ZINC000044031809 562651603 /nfs/dbraw/zinc/65/16/03/562651603.db2.gz KCMSOIVABHUTEI-UHFFFAOYSA-N 1 2 536.661 4.738 1 30 KJEFLO CC(C)CC[C@@]1([NH2+]Cc2ccccc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000044352099 562655032 /nfs/dbraw/zinc/65/50/32/562655032.db2.gz BYLBOUQFELITFY-SSEXGKCCSA-N 1 2 608.742 4.544 1 30 KJEFLO CC(C)(C)CC[C@]1([NH2+]Cc2ccccc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000044359873 562655537 /nfs/dbraw/zinc/65/55/37/562655537.db2.gz MVSDNTRNBHZZAB-HKBQPEDESA-N 1 2 622.769 4.934 1 30 KJEFLO NC(=NC(=O)CC(c1ccc(Br)cc1)c1ccc(Br)cc1)NCCCc1c[nH+]c[nH]1 ZINC000044418385 562657293 /nfs/dbraw/zinc/65/72/93/562657293.db2.gz SVDWGDSDRSPUPX-UHFFFAOYSA-N 1 2 533.268 4.520 1 30 KJEFLO NC(=NC(=O)CC(c1ccc(Br)cc1)c1ccc(Br)cc1)NCCCc1c[nH]c[nH+]1 ZINC000044418385 562657292 /nfs/dbraw/zinc/65/72/92/562657292.db2.gz SVDWGDSDRSPUPX-UHFFFAOYSA-N 1 2 533.268 4.520 1 30 KJEFLO COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(C[NH+]5CCN(C)CC5)cn4)ccc32)cc(OC)c1OC ZINC000045253281 562659791 /nfs/dbraw/zinc/65/97/91/562659791.db2.gz IPHFIOXLVBFFMD-UHFFFAOYSA-N 1 2 524.625 4.685 1 30 KJEFLO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CC[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000045347976 562661639 /nfs/dbraw/zinc/66/16/39/562661639.db2.gz DOCCMHSNEKDEOV-FNORWQNLSA-N 1 2 526.666 4.896 1 30 KJEFLO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000049021458 562663311 /nfs/dbraw/zinc/66/33/11/562663311.db2.gz WXEYWIXOJDRUIB-ZZXKWVIFSA-N 1 2 512.639 4.593 1 30 KJEFLO Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000049021940 562663377 /nfs/dbraw/zinc/66/33/77/562663377.db2.gz BOBBYUSYHORXQS-RMKNXTFCSA-N 1 2 526.666 4.902 1 30 KJEFLO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000049032648 562663350 /nfs/dbraw/zinc/66/33/50/562663350.db2.gz GMQQMSKNSNVPOW-VOTSOKGWSA-N 1 2 512.639 4.593 1 30 KJEFLO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000049037586 562663684 /nfs/dbraw/zinc/66/36/84/562663684.db2.gz PHDOQFYDQFLEMJ-BQYQJAHWSA-N 1 2 526.666 4.734 1 30 KJEFLO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(CS(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000049045371 562663664 /nfs/dbraw/zinc/66/36/64/562663664.db2.gz XOTNYFMXYDWFEU-VOTSOKGWSA-N 1 2 526.666 4.734 1 30 KJEFLO Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000049089321 562664434 /nfs/dbraw/zinc/66/44/34/562664434.db2.gz KRMLZRDHQHQPJW-BQYQJAHWSA-N 1 2 526.666 4.902 1 30 KJEFLO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(C[NH+]3CCN(S(C)(=O)=O)CC3)ccc2o1 ZINC000049680146 562669122 /nfs/dbraw/zinc/66/91/22/562669122.db2.gz WUWJDRGPTHRZQB-UHFFFAOYSA-N 1 2 540.649 4.977 1 30 KJEFLO N#CC1(c2ccccc2)CCN(c2nc(NCCCN3CCCC3=O)[nH+]c(N3CCC[C@H]4CCCC[C@@H]43)n2)CC1 ZINC000049710727 562671775 /nfs/dbraw/zinc/67/17/75/562671775.db2.gz VDRSFSFACICAMC-RSXGOPAZSA-N 1 2 542.732 4.517 1 30 KJEFLO N#CC1(c2ccccc2)CCN(c2nc(N3CCC[C@H]4CCCC[C@@H]43)nc(NCCCN3CCCC3=O)[nH+]2)CC1 ZINC000049710727 562671774 /nfs/dbraw/zinc/67/17/74/562671774.db2.gz VDRSFSFACICAMC-RSXGOPAZSA-N 1 2 542.732 4.517 1 30 KJEFLO N#CC1(c2ccccc2)CCN(c2nc(NCCCN3CCCC3=O)[nH+]c(N3CCC[C@@H]4CCCC[C@@H]43)n2)CC1 ZINC000049710732 562671766 /nfs/dbraw/zinc/67/17/66/562671766.db2.gz VDRSFSFACICAMC-AHWVRZQESA-N 1 2 542.732 4.517 1 30 KJEFLO N#CC1(c2ccccc2)CCN(c2nc(N3CCC[C@@H]4CCCC[C@@H]43)nc(NCCCN3CCCC3=O)[nH+]2)CC1 ZINC000049710732 562671765 /nfs/dbraw/zinc/67/17/65/562671765.db2.gz VDRSFSFACICAMC-AHWVRZQESA-N 1 2 542.732 4.517 1 30 KJEFLO Cn1c[nH+]cc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21 ZINC000049711081 562671980 /nfs/dbraw/zinc/67/19/80/562671980.db2.gz YUQINGFTJIABPX-XZWHSSHBSA-N 1 2 566.065 4.867 1 30 KJEFLO COc1ccccc1/C=C1\C[N@@H+](C)C[C@@]2(C1=O)[C@H](c1ccccc1OC)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21 ZINC000049757281 562675846 /nfs/dbraw/zinc/67/58/46/562675846.db2.gz UXVYPYZOTFYBQT-NVVZOFFDSA-N 1 2 567.711 4.608 1 30 KJEFLO COc1ccccc1/C=C1\C[N@H+](C)C[C@@]2(C1=O)[C@H](c1ccccc1OC)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21 ZINC000049757281 562675845 /nfs/dbraw/zinc/67/58/45/562675845.db2.gz UXVYPYZOTFYBQT-NVVZOFFDSA-N 1 2 567.711 4.608 1 30 KJEFLO COc1ccc(/C=C2\C[N@@H+](C)C[C@@]3(C2=O)[C@H](c2ccc(OC)cc2OC)[C@@H]2CSCN2[C@@]32C(=O)Nc3ccccc32)c(OC)c1 ZINC000049757282 562675864 /nfs/dbraw/zinc/67/58/64/562675864.db2.gz YLDDJXAQFMMQPJ-RPDGRTPWSA-N 1 2 627.763 4.625 1 30 KJEFLO COc1ccc(/C=C2\C[N@H+](C)C[C@@]3(C2=O)[C@H](c2ccc(OC)cc2OC)[C@@H]2CSCN2[C@@]32C(=O)Nc3ccccc32)c(OC)c1 ZINC000049757282 562675863 /nfs/dbraw/zinc/67/58/63/562675863.db2.gz YLDDJXAQFMMQPJ-RPDGRTPWSA-N 1 2 627.763 4.625 1 30 KJEFLO COc1ccc(/C=C2\C[N@@H+](C)C[C@@]3(C2=O)[C@H](c2ccc(OC)cc2OC)[C@@H]2CSCN2[C@@]32C(=O)Nc3ccc([N+](=O)[O-])cc32)c(OC)c1 ZINC000049762128 562676357 /nfs/dbraw/zinc/67/63/57/562676357.db2.gz KTFRPHUNKRPCEE-SWWRWKNQSA-N 1 2 672.760 4.533 1 30 KJEFLO COc1ccc(/C=C2\C[N@H+](C)C[C@@]3(C2=O)[C@H](c2ccc(OC)cc2OC)[C@@H]2CSCN2[C@@]32C(=O)Nc3ccc([N+](=O)[O-])cc32)c(OC)c1 ZINC000049762128 562676356 /nfs/dbraw/zinc/67/63/56/562676356.db2.gz KTFRPHUNKRPCEE-SWWRWKNQSA-N 1 2 672.760 4.533 1 30 KJEFLO C[N@H+]1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@H](c1ccc(F)cc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21 ZINC000049766809 562677215 /nfs/dbraw/zinc/67/72/15/562677215.db2.gz OLOXNVWVLWUQQF-KQFQCMSKSA-N 1 2 543.639 4.869 1 30 KJEFLO C[N@@H+]1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@H](c1ccc(F)cc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21 ZINC000049766809 562677214 /nfs/dbraw/zinc/67/72/14/562677214.db2.gz OLOXNVWVLWUQQF-KQFQCMSKSA-N 1 2 543.639 4.869 1 30 KJEFLO COc1ccc(/C=C2\C[N@@H+](C)C[C@@]3(C2=O)[C@H](c2ccc(OC)cc2)[C@@H]2CSCN2[C@@]32C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 ZINC000049771598 562678206 /nfs/dbraw/zinc/67/82/06/562678206.db2.gz MGVDYERBJJYDOL-LJBLWCKMSA-N 1 2 612.708 4.516 1 30 KJEFLO COc1ccc(/C=C2\C[N@H+](C)C[C@@]3(C2=O)[C@H](c2ccc(OC)cc2)[C@@H]2CSCN2[C@@]32C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 ZINC000049771598 562678205 /nfs/dbraw/zinc/67/82/05/562678205.db2.gz MGVDYERBJJYDOL-LJBLWCKMSA-N 1 2 612.708 4.516 1 30 KJEFLO C[N@H+]1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@H](c1ccc(F)cc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000049771890 562678478 /nfs/dbraw/zinc/67/84/78/562678478.db2.gz WFUODJWSPXHZER-KMEUWFIYSA-N 1 2 588.636 4.777 1 30 KJEFLO C[N@@H+]1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@H](c1ccc(F)cc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000049771890 562678477 /nfs/dbraw/zinc/67/84/77/562678477.db2.gz WFUODJWSPXHZER-KMEUWFIYSA-N 1 2 588.636 4.777 1 30 KJEFLO COc1ccccc1/C=C1\C[N@@H+](C)C[C@@]2(C1=O)[C@H](c1ccccc1OC)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000049771921 562678482 /nfs/dbraw/zinc/67/84/82/562678482.db2.gz MXNMFPOSQONRNL-MVUOPXTRSA-N 1 2 612.708 4.516 1 30 KJEFLO COc1ccccc1/C=C1\C[N@H+](C)C[C@@]2(C1=O)[C@H](c1ccccc1OC)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000049771921 562678481 /nfs/dbraw/zinc/67/84/81/562678481.db2.gz MXNMFPOSQONRNL-MVUOPXTRSA-N 1 2 612.708 4.516 1 30 KJEFLO COc1ccc(/C=C2\C[N@@H+](C)C[C@@]3(C2=O)[C@H](c2ccc(OC)cc2)[C@@H]2CSCN2[C@@]32C(=O)Nc3ccccc32)cc1 ZINC000049771958 562678508 /nfs/dbraw/zinc/67/85/08/562678508.db2.gz GYOQYBNQBFNJHR-QYBJXVQYSA-N 1 2 567.711 4.608 1 30 KJEFLO COc1ccc(/C=C2\C[N@H+](C)C[C@@]3(C2=O)[C@H](c2ccc(OC)cc2)[C@@H]2CSCN2[C@@]32C(=O)Nc3ccccc32)cc1 ZINC000049771958 562678507 /nfs/dbraw/zinc/67/85/07/562678507.db2.gz GYOQYBNQBFNJHR-QYBJXVQYSA-N 1 2 567.711 4.608 1 30 KJEFLO COc1cc(Cc2cnc(/N=C3/c4cc(Cl)ccc4N(C[N@H+]4CCCC[C@H]4C)C3=O)nc2N)cc(OC)c1OC ZINC000049784765 562683758 /nfs/dbraw/zinc/68/37/58/562683758.db2.gz QXCRQBPTPUPMSN-KYAYANDSSA-N 1 2 565.074 4.628 1 30 KJEFLO COc1cc(Cc2cnc(/N=C3/c4cc(Cl)ccc4N(C[N@@H+]4CCCC[C@H]4C)C3=O)nc2N)cc(OC)c1OC ZINC000049784765 562683757 /nfs/dbraw/zinc/68/37/57/562683757.db2.gz QXCRQBPTPUPMSN-KYAYANDSSA-N 1 2 565.074 4.628 1 30 KJEFLO COc1cc(Cc2cnc(/N=C3/c4cc(Cl)ccc4N(C[N@H+]4CCCC[C@@H]4C)C3=O)nc2N)cc(OC)c1OC ZINC000049784766 562683782 /nfs/dbraw/zinc/68/37/82/562683782.db2.gz QXCRQBPTPUPMSN-LMPKFLIPSA-N 1 2 565.074 4.628 1 30 KJEFLO COc1cc(Cc2cnc(/N=C3/c4cc(Cl)ccc4N(C[N@@H+]4CCCC[C@@H]4C)C3=O)nc2N)cc(OC)c1OC ZINC000049784766 562683781 /nfs/dbraw/zinc/68/37/81/562683781.db2.gz QXCRQBPTPUPMSN-LMPKFLIPSA-N 1 2 565.074 4.628 1 30 KJEFLO N#Cc1c(-c2cccc(NC(=O)CC[NH3+])c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1cccs1 ZINC000049803767 562686260 /nfs/dbraw/zinc/68/62/60/562686260.db2.gz UHUXRNCBKQCCDG-UHFFFAOYSA-N 1 2 501.543 4.733 1 30 KJEFLO CC(C)(C[NH3+])CNC(=O)c1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1 ZINC000049808017 562686546 /nfs/dbraw/zinc/68/65/46/562686546.db2.gz FNXVBWFYIVIMIU-UHFFFAOYSA-N 1 2 527.556 4.692 1 30 KJEFLO C[NH2+]CCCOc1c(Br)cc(CCNC(=O)/C(Cc2ccc(OC)c(Br)c2)=N/O)cc1Br ZINC000049850860 562688763 /nfs/dbraw/zinc/68/87/63/562688763.db2.gz QNWJAZMBGXECMI-TURZUDJPSA-N 1 2 636.179 4.703 1 30 KJEFLO N#Cc1cnc2c(Cl)cc(NCc3cn(CC[NH+]4CCOCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000049881735 562691118 /nfs/dbraw/zinc/69/11/18/562691118.db2.gz VEFVJPRFCRDBMD-UHFFFAOYSA-N 1 2 541.418 4.832 1 30 KJEFLO Clc1cccc(C23NC(=Nc4nc5ccccc5[nH]4)NC2(c2ccccc2)NC(=[NH+]c2nc4ccccc4[nH]2)N3)c1 ZINC000051065577 562695867 /nfs/dbraw/zinc/69/58/67/562695867.db2.gz IOPGGYVGILHEKV-UHFFFAOYSA-N 1 2 559.037 4.859 1 30 KJEFLO C[NH+](C)CCC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1 ZINC000053243694 562696838 /nfs/dbraw/zinc/69/68/38/562696838.db2.gz LBPMMAIPWFPAEJ-UHFFFAOYSA-N 1 2 513.529 4.867 1 30 KJEFLO CC(C)(C)CC[C@@]1([NH2+]Cc2ccccc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000053275914 562697037 /nfs/dbraw/zinc/69/70/37/562697037.db2.gz MVSDNTRNBHZZAB-WJOKGBTCSA-N 1 2 622.769 4.934 1 30 KJEFLO Cc1cc(C#N)cc(C)c1Oc1nc(NC2CC[NH+](Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1Br ZINC000053293932 562697196 /nfs/dbraw/zinc/69/71/96/562697196.db2.gz NPPGPCZJIKXPNW-UHFFFAOYSA-N 1 2 570.513 5.000 1 30 KJEFLO N#Cc1c(NC(=O)c2ccco2)nc(-c2ccc(F)cc2O)cc1-c1cccc(NC(=O)[C@H]2CCC[NH2+]2)c1 ZINC000053294007 562697194 /nfs/dbraw/zinc/69/71/94/562697194.db2.gz AQCSYEQEMDPBSA-JOCHJYFZSA-N 1 2 511.513 4.668 1 30 KJEFLO Cc1cc(C#N)cc(C)c1Oc1nc(NC2CC[NH+](Cc3ccc(S(N)(=O)=O)cc3Cl)CC2)ncc1Br ZINC000053296269 562697400 /nfs/dbraw/zinc/69/74/00/562697400.db2.gz FSWQPMBPANILIX-UHFFFAOYSA-N 1 2 605.946 4.897 1 30 KJEFLO COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCC[NH+]2CCOCC2)c2ccccc12 ZINC000058506449 562698355 /nfs/dbraw/zinc/69/83/55/562698355.db2.gz STFRCMLOPNSUSE-UHFFFAOYSA-N 1 2 515.610 4.550 1 30 KJEFLO C=C(C[NH2+]CCO)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000058599018 562700811 /nfs/dbraw/zinc/70/08/11/562700811.db2.gz DTSPNUNPHBMSBL-FQLXRVMXSA-N 1 2 601.691 4.904 1 30 KJEFLO N#CC1(c2ccccc2)CCN(c2nc(NCCCN3CCCC3=O)[nH+]c(N3CCC[C@@H]4CCCC[C@H]43)n2)CC1 ZINC000058655586 562701361 /nfs/dbraw/zinc/70/13/61/562701361.db2.gz VDRSFSFACICAMC-AZGAKELHSA-N 1 2 542.732 4.517 1 30 KJEFLO N#CC1(c2ccccc2)CCN(c2nc(N3CCC[C@@H]4CCCC[C@H]43)nc(NCCCN3CCCC3=O)[nH+]2)CC1 ZINC000058655586 562701360 /nfs/dbraw/zinc/70/13/60/562701360.db2.gz VDRSFSFACICAMC-AZGAKELHSA-N 1 2 542.732 4.517 1 30 KJEFLO Cn1cc(-c2ccc(C#N)c(NC(=O)c3cc4c(s3)CCCC4)c2)nc(Nc2ccc([C@@H]3C(=O)N(C)CC[N@H+]3C)cc2)c1=O ZINC000059185061 562701787 /nfs/dbraw/zinc/70/17/87/562701787.db2.gz ZXRQSUPNXDUIPA-GDLZYMKVSA-N 1 2 607.740 4.700 1 30 KJEFLO Cn1cc(-c2ccc(C#N)c(NC(=O)c3cc4c(s3)CCCC4)c2)nc(Nc2ccc([C@@H]3C(=O)N(C)CC[N@@H+]3C)cc2)c1=O ZINC000059185061 562701786 /nfs/dbraw/zinc/70/17/86/562701786.db2.gz ZXRQSUPNXDUIPA-GDLZYMKVSA-N 1 2 607.740 4.700 1 30 KJEFLO Cn1cc(-c2ccc(C#N)c(NC(=O)c3cc4c(s3)CCCC4)c2)nc(Nc2ccc([C@H]3C(=O)N(C)CC[N@H+]3C)cc2)c1=O ZINC000059185062 562701830 /nfs/dbraw/zinc/70/18/30/562701830.db2.gz ZXRQSUPNXDUIPA-LJAQVGFWSA-N 1 2 607.740 4.700 1 30 KJEFLO Cn1cc(-c2ccc(C#N)c(NC(=O)c3cc4c(s3)CCCC4)c2)nc(Nc2ccc([C@H]3C(=O)N(C)CC[N@@H+]3C)cc2)c1=O ZINC000059185062 562701829 /nfs/dbraw/zinc/70/18/29/562701829.db2.gz ZXRQSUPNXDUIPA-LJAQVGFWSA-N 1 2 607.740 4.700 1 30 KJEFLO O=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(F)cc1)c1ccc(C(=O)N2CC[NH+](CCO)CC2)cc1 ZINC000064532112 562707396 /nfs/dbraw/zinc/70/73/96/562707396.db2.gz NJIYAJRNLNJIGY-OVVQPSECSA-N 1 2 567.614 4.780 1 30 KJEFLO CC(C)(C#N)c1ccc(Nc2nc(N3CCOCC3)[nH+]c3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1 ZINC000064548704 562707892 /nfs/dbraw/zinc/70/78/92/562707892.db2.gz OEFUXFGUSUQBHB-UHFFFAOYSA-N 1 2 537.590 4.877 1 30 KJEFLO CCCCCCCCCC(=O)OCOC(=O)c1cn2c3c(cc(F)c(N4CC[NH+](C)CC4)c3OC[C@@H]2C)c1=O ZINC000064549618 562708102 /nfs/dbraw/zinc/70/81/02/562708102.db2.gz DAMRFXIRQHSRIB-FQEVSTJZSA-N 1 2 545.652 4.644 1 30 KJEFLO CCCCCCCCCCNC(=O)c1cn2c3c(cc(F)c(N4CC[NH+](C)CC4)c3OC[C@@H]2C)c1=O ZINC000064573615 562708718 /nfs/dbraw/zinc/70/87/18/562708718.db2.gz FXFDWEGSAUHBCG-FQEVSTJZSA-N 1 2 500.659 4.716 1 30 KJEFLO CCOC(=O)c1ccc(N2CC[NH+](CC(=O)Nc3ccc(-c4nc5cc(C#N)cc(C)c5o4)cc3)CC2)cc1 ZINC000066101025 562711349 /nfs/dbraw/zinc/71/13/49/562711349.db2.gz PKQUGTKFTGGHAL-UHFFFAOYSA-N 1 2 523.593 4.612 1 30 KJEFLO CCC(=O)N(CCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1CC[NH+](CCc2ccccc2)CC1 ZINC000066113902 562712292 /nfs/dbraw/zinc/71/22/92/562712292.db2.gz IWBWUWFMYOMSQK-UHFFFAOYSA-N 1 2 545.725 4.542 1 30 KJEFLO CCC(=O)N(CCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1CC[NH+](CCc2ccccc2)CC1 ZINC000066114231 562712326 /nfs/dbraw/zinc/71/23/26/562712326.db2.gz AAKSRQWMQIJJLY-UHFFFAOYSA-N 1 2 559.752 4.932 1 30 KJEFLO CCCCCOC(=O)[C@@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(=O)C[NH+]2CCN(c3ccccn3)CC2)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12 ZINC000071294420 562716846 /nfs/dbraw/zinc/71/68/46/562716846.db2.gz ZEAYNMPNYOWTBH-MICYVVBNSA-N 1 2 605.820 4.995 1 30 KJEFLO CCCCCOC(=O)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(=O)C[NH+]2CCN(c3ccccn3)CC2)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12 ZINC000071294421 562716873 /nfs/dbraw/zinc/71/68/73/562716873.db2.gz ZEAYNMPNYOWTBH-MDQFFPBZSA-N 1 2 605.820 4.995 1 30 KJEFLO CCCCCCCC(=O)Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 ZINC000072107510 562721282 /nfs/dbraw/zinc/72/12/82/562721282.db2.gz GAROMHNZSXOHSX-GDLZYMKVSA-N 1 2 558.649 4.704 1 30 KJEFLO CCCCCCCC(=O)Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 ZINC000072107511 562721264 /nfs/dbraw/zinc/72/12/64/562721264.db2.gz GAROMHNZSXOHSX-LJAQVGFWSA-N 1 2 558.649 4.704 1 30 KJEFLO N#CCCn1cc(C[NH+]2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1 ZINC000072122167 562724525 /nfs/dbraw/zinc/72/45/25/562724525.db2.gz OIYVSSYOSBYGKT-UHFFFAOYSA-N 1 2 679.160 4.609 1 30 KJEFLO CC(C)(C)OC(=O)NCCC[N@@H+](Cc1cncn1Cc1ccc(C#N)cc1)[C@@H]1CCN(Cc2cccc(Cl)c2)C1=O ZINC000072173270 562730909 /nfs/dbraw/zinc/73/09/09/562730909.db2.gz GDPDFNXDSFOTHH-MUUNZHRXSA-N 1 2 577.129 4.974 1 30 KJEFLO CC(C)(C)OC(=O)NCCC[N@H+](Cc1cncn1Cc1ccc(C#N)cc1)[C@@H]1CCN(Cc2cccc(Cl)c2)C1=O ZINC000072173270 562730908 /nfs/dbraw/zinc/73/09/08/562730908.db2.gz GDPDFNXDSFOTHH-MUUNZHRXSA-N 1 2 577.129 4.974 1 30 KJEFLO CCNC(=O)[C@@H](c1ccccc1)[NH+]1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2C#N)CC1 ZINC000072181238 562732663 /nfs/dbraw/zinc/73/26/63/562732663.db2.gz VKKRNEMCXLFMQQ-WJOKGBTCSA-N 1 2 544.659 4.872 1 30 KJEFLO CCNC(=O)[C@H](c1ccccc1)[NH+]1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2C#N)CC1 ZINC000072181239 562732677 /nfs/dbraw/zinc/73/26/77/562732677.db2.gz VKKRNEMCXLFMQQ-HKBQPEDESA-N 1 2 544.659 4.872 1 30 KJEFLO C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCC[NH+]4CCOCC4)ccc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000073222509 562736385 /nfs/dbraw/zinc/73/63/85/562736385.db2.gz PCXCXUASLBPJIU-FJRHKMCFSA-N 1 2 622.803 4.896 1 30 KJEFLO Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4[nH+]c4c(C(=O)N5CCN(CCOS(C)(=O)=O)CC5)ccc(Cl)c34)cc2)n1 ZINC000082187022 562742512 /nfs/dbraw/zinc/74/25/12/562742512.db2.gz KCRALIOHJGSGMW-UHFFFAOYSA-N 1 2 724.265 4.727 1 30 KJEFLO Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(Nc5ccc(S(=O)(=O)N=C(N)N)cc5)c5ccccc5[nH+]c34)cc2)n1 ZINC000082190578 562742576 /nfs/dbraw/zinc/74/25/76/562742576.db2.gz PPFMQWPCXRGGBI-UHFFFAOYSA-N 1 2 695.787 4.554 1 30 KJEFLO CC(=O)N[C@@H]1CC[N@@H+](CC(=O)N(CCc2ccc(-c3cccc(C#N)c3)cc2)CC(=O)Nc2cc(Cl)cc(Cl)c2)C1 ZINC000084796192 562753024 /nfs/dbraw/zinc/75/30/24/562753024.db2.gz GPVBHNJUYAYUAV-MUUNZHRXSA-N 1 2 592.527 4.752 1 30 KJEFLO CC(=O)N[C@@H]1CC[N@H+](CC(=O)N(CCc2ccc(-c3cccc(C#N)c3)cc2)CC(=O)Nc2cc(Cl)cc(Cl)c2)C1 ZINC000084796192 562753023 /nfs/dbraw/zinc/75/30/23/562753023.db2.gz GPVBHNJUYAYUAV-MUUNZHRXSA-N 1 2 592.527 4.752 1 30 KJEFLO COc1cc([C@H]2Oc3cc(OC)c4c5c3[C@@H](C#CC[C@@H](n3cc[nH+]c3)C[C@H]5Cc3cc(O)ccc3-4)[C@H]2O)ccc1O ZINC000085568195 291871738 /nfs/dbraw/zinc/87/17/38/291871738.db2.gz UGYZQZJRJYTQLV-WNXDWPLDSA-O 1 2 551.619 4.654 1 30 biogenic,in-vitro KJEFLO Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(O[C@@H]2CCc2cc(N)[nH+]c(-c4ccnc(N)c4)c2)[C@@H]2C=C[C@@H](CC2)[C@H]31 ZINC000085593966 565151011 /nfs/dbraw/zinc/15/10/11/565151011.db2.gz OMGAPVVISXEQPD-BEZGBSDMSA-N 1 2 636.705 4.961 1 30 biogenic,in-vitro KJEFLO Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(O[C@@H]2CCc2cc(N)[nH+]c(-c4ccnc(N)c4)c2)[C@@H]2C=C[C@@H](CC2)[C@H]31 ZINC000085593968 565151054 /nfs/dbraw/zinc/15/10/54/565151054.db2.gz OMGAPVVISXEQPD-AVWCJYRASA-N 1 2 636.705 4.961 1 30 biogenic,in-vitro KJEFLO Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2CCc1cc(N)[nH+]c(-c2ccnc(N)c2)c1 ZINC000085593977 565150783 /nfs/dbraw/zinc/15/07/83/565150783.db2.gz WHOXWASMEUAFND-NRNZIRKKSA-N 1 2 612.683 4.939 1 30 biogenic,in-vitro KJEFLO Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCc1cc(N)[nH+]c(-c2cc(N)nc(C(C)C)c2)c1)C3 ZINC000085593990 565150597 /nfs/dbraw/zinc/15/05/97/565150597.db2.gz DWHKJDQABROMOH-NCXXJVAISA-N 1 2 614.699 4.967 1 30 biogenic,in-vitro KJEFLO Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCc1cc(N)[nH+]c(-c2cc(N)nc(C(C)C)c2)c1)C3 ZINC000085593992 565150809 /nfs/dbraw/zinc/15/08/09/565150809.db2.gz DWHKJDQABROMOH-TVMHKENRSA-N 1 2 614.699 4.967 1 30 biogenic,in-vitro KJEFLO C/C=C(/C)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3c3c2O[C@@]1(C)CCC#C[C@H](c1cccc(O)c1)[C@H]3c1cc[nH+]c(N)c1 ZINC000085595231 565152885 /nfs/dbraw/zinc/15/28/85/565152885.db2.gz SGOPHOQFXLOPKB-BGXSRJFDSA-N 1 2 622.674 4.958 1 30 biogenic,in-vitro KJEFLO C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c(O)cc(CO)oc-3c3c2O[C@@]1(C)CCC#C[C@H](c1cccc(O)c1)[C@H]3c1cc[nH+]c(N)c1 ZINC000085595231 565152883 /nfs/dbraw/zinc/15/28/83/565152883.db2.gz SGOPHOQFXLOPKB-BGXSRJFDSA-N 1 2 622.674 4.958 1 30 biogenic,in-vitro KJEFLO CCCCCCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H]2c3cc[nH+]c(N)c3C=C[C@@]2(CO)Cc2ccc[nH]2)c1 ZINC000085631435 560067957 /nfs/dbraw/zinc/06/79/57/560067957.db2.gz PIWSXFJZDMFEIX-AUNWAZDDSA-N 1 2 588.725 4.664 1 30 biogenic,in-vitro KJEFLO CCCCCCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H](c2cc[nH+]c(N)c2)[C@H](CO)Cc2ccc(CC)[nH]2)c1 ZINC000085631456 560067896 /nfs/dbraw/zinc/06/78/96/560067896.db2.gz SGBRSLUFWGGEMD-GCGQNGMNSA-N 1 2 592.757 4.830 1 30 biogenic,in-vitro KJEFLO CC[C@@H]1C#C[C@@H]2C=C[C@H](c3ccc(O)c(O[C@H](C[C@H](Cc4ccc[nH]4)c4cc[nH+]c(N)c4)[C@H](O)CCO)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1 ZINC000085631800 565165115 /nfs/dbraw/zinc/16/51/15/565165115.db2.gz LBVXQXWFMCZQHL-UFYFDMCDSA-N 1 2 656.844 4.992 1 30 biogenic,in-vitro KJEFLO CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H]3[C@@H]([C@H](Cc4ccc[nH]4)c4cc[nH+]c(N)c4)CC[C@H](O)[C@@H]3O)c2)[C@@H](OCCO)CCCC1 ZINC000085631839 565165138 /nfs/dbraw/zinc/16/51/38/565165138.db2.gz PCQGXDULCQTSTF-HDEPXXQYSA-N 1 2 688.886 4.670 1 30 biogenic,in-vitro KJEFLO CC[C@H]1C#C[C@@H]2C=C[C@H](c3ccc(O)c(O[C@H](C[C@H](Cc4ccc[nH]4)c4cc[nH+]c(N)c4)[C@H](O)CO)c3)C[C@@H](O)[C@H]2[C@@H](OCCO)CCCC1 ZINC000085631848 565165456 /nfs/dbraw/zinc/16/54/56/565165456.db2.gz UCJWYFAXJCBYJU-IBGGCNSVSA-N 1 2 686.870 4.618 1 30 biogenic,in-vitro KJEFLO CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@@H]3[C@@H](O)[C@@H](O)CC[C@H]3[C@H](Cc3ccc[nH]3)c3cc[nH+]c(N)c3)c2)[C@@H](O)CCCC1 ZINC000085631861 565165125 /nfs/dbraw/zinc/16/51/25/565165125.db2.gz BCDWURBGJYDBNE-FXZVQDAGSA-N 1 2 644.833 4.653 1 30 biogenic,in-vitro KJEFLO CC[C@@H]1C#C[C@@H]2C=C[C@H](c3ccc(O)c(O[C@H](C[C@H](Cc4ccc[nH]4)c4cc[nH+]c(N)c4)[C@H](O)CO)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1 ZINC000085631864 565165384 /nfs/dbraw/zinc/16/53/84/565165384.db2.gz LTVQQUUBOPGDIO-IIDLKHJISA-N 1 2 642.817 4.602 1 30 biogenic,in-vitro KJEFLO CC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](C[C@H](Cc3ccc[nH]3)c3cc[nH+]c(N)c3)[C@H](O)CCO)c2)[C@@H](O)CCCC1 ZINC000085631874 565165477 /nfs/dbraw/zinc/16/54/77/565165477.db2.gz NULVCTSTTQAVAP-ZJAJMSPVSA-N 1 2 632.822 4.655 1 30 biogenic,in-vitro KJEFLO C=CCn1c(SC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nnc1C(F)(F)F ZINC000095537929 562754450 /nfs/dbraw/zinc/75/44/50/562754450.db2.gz LYOZGIBVUDABSX-DZUOILHNSA-N 1 2 762.900 4.978 1 30 KJEFLO C=CCn1c(SC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nnc1C(F)(F)F ZINC000095537929 562754449 /nfs/dbraw/zinc/75/44/49/562754449.db2.gz LYOZGIBVUDABSX-DZUOILHNSA-N 1 2 762.900 4.978 1 30 KJEFLO CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)CCc1ccccn1 ZINC000095549161 562759788 /nfs/dbraw/zinc/75/97/88/562759788.db2.gz BEOJGBMJLYVUHG-IGMOWHQGSA-N 1 2 767.972 4.930 1 30 KJEFLO CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)CCc1ccccn1 ZINC000095549161 562759787 /nfs/dbraw/zinc/75/97/87/562759787.db2.gz BEOJGBMJLYVUHG-IGMOWHQGSA-N 1 2 767.972 4.930 1 30 KJEFLO C=CCCNc1nc(NCc2csc(-c3ccccc3)n2)[nH+]c(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(OC)cc2)n1 ZINC000095552611 562760674 /nfs/dbraw/zinc/76/06/74/562760674.db2.gz GDAOCCCJIYNGMX-HSZRJFAPSA-N 1 2 606.778 4.551 1 30 KJEFLO C=CCCNc1nc(NCc2csc(-c3ccccc3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(OC)cc2)[nH+]1 ZINC000095552611 562760673 /nfs/dbraw/zinc/76/06/73/562760673.db2.gz GDAOCCCJIYNGMX-HSZRJFAPSA-N 1 2 606.778 4.551 1 30 KJEFLO C=CCCNc1nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(OC)cc2)nc(NCc2csc(-c3ccccc3)n2)[nH+]1 ZINC000095552611 562760672 /nfs/dbraw/zinc/76/06/72/562760672.db2.gz GDAOCCCJIYNGMX-HSZRJFAPSA-N 1 2 606.778 4.551 1 30 KJEFLO COc1ccc(C(=O)ON=C2C[C@H](c3ccc(O)c(OC)c3)[N@@H+](C)[C@H](c3ccc(O)c(OC)c3)C2)c(OC)c1 ZINC000095560647 562763090 /nfs/dbraw/zinc/76/30/90/562763090.db2.gz ZOEBGTCWVSZIOA-ZRZAMGCNSA-N 1 2 536.581 4.853 1 30 KJEFLO COc1ccc(C(=O)ON=C2C[C@H](c3ccc(O)c(OC)c3)[N@H+](C)[C@H](c3ccc(O)c(OC)c3)C2)c(OC)c1 ZINC000095560647 562763089 /nfs/dbraw/zinc/76/30/89/562763089.db2.gz ZOEBGTCWVSZIOA-ZRZAMGCNSA-N 1 2 536.581 4.853 1 30 KJEFLO COc1ccc(C(=O)ON=C2C[C@H](c3ccc(O)c(OC)c3)[NH+](C)[C@@H](c3ccc(O)c(OC)c3)C2)c(OC)c1 ZINC000095560648 562763092 /nfs/dbraw/zinc/76/30/92/562763092.db2.gz ZOEBGTCWVSZIOA-DHIUTWEWSA-N 1 2 536.581 4.853 1 30 KJEFLO COc1ccc(C(=O)ON=C2C[C@@H](c3ccc(O)c(OC)c3)[NH+](C)[C@H](c3ccc(O)c(OC)c3)C2)c(OC)c1 ZINC000095560649 562763126 /nfs/dbraw/zinc/76/31/26/562763126.db2.gz ZOEBGTCWVSZIOA-GOTSBHOMSA-N 1 2 536.581 4.853 1 30 KJEFLO CC#CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c2nc[nH+]c3N)C1 ZINC000095572879 562769504 /nfs/dbraw/zinc/76/95/04/562769504.db2.gz MRNHXLHNNVWIFD-XMMPIXPASA-N 1 2 521.625 4.638 1 30 KJEFLO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Br)cc1)c1ccc(I)cc1 ZINC000095574062 562769905 /nfs/dbraw/zinc/76/99/05/562769905.db2.gz VITBHJGKKRBOJF-HXUWFJFHSA-N 1 2 592.231 4.919 1 30 KJEFLO O=C(c1ccc(I)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Br)cc1 ZINC000095574062 562769904 /nfs/dbraw/zinc/76/99/04/562769904.db2.gz VITBHJGKKRBOJF-HXUWFJFHSA-N 1 2 592.231 4.919 1 30 KJEFLO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Br)cc1)c1ccc(I)cc1 ZINC000095574063 562769869 /nfs/dbraw/zinc/76/98/69/562769869.db2.gz VITBHJGKKRBOJF-FQEVSTJZSA-N 1 2 592.231 4.919 1 30 KJEFLO O=C(c1ccc(I)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Br)cc1 ZINC000095574063 562769868 /nfs/dbraw/zinc/76/98/68/562769868.db2.gz VITBHJGKKRBOJF-FQEVSTJZSA-N 1 2 592.231 4.919 1 30 KJEFLO N#Cc1ccc(COc2ccccc2C[NH+]2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000095581496 562772179 /nfs/dbraw/zinc/77/21/79/562772179.db2.gz MPQLOZPXXYGVNA-UHFFFAOYSA-N 1 2 540.708 4.504 1 30 KJEFLO C[NH+]1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1 ZINC000095581522 562772238 /nfs/dbraw/zinc/77/22/38/562772238.db2.gz AQJUXEAERYWGSR-UHFFFAOYSA-N 1 2 527.031 4.611 1 30 KJEFLO N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C1C[NH2+]C1 ZINC000095581755 562772297 /nfs/dbraw/zinc/77/22/97/562772297.db2.gz ZSGNPAHZVNQGHG-UHFFFAOYSA-N 1 2 547.449 4.922 1 30 KJEFLO C[NH+]1CCC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)CC1 ZINC000095582401 562772531 /nfs/dbraw/zinc/77/25/31/562772531.db2.gz XSHBFKLXUNIHNG-UHFFFAOYSA-N 1 2 556.073 4.786 1 30 KJEFLO N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)nn2C2C[NH2+]C2)cc1 ZINC000095583246 562772872 /nfs/dbraw/zinc/77/28/72/562772872.db2.gz JQQGEBSMHCABTE-UHFFFAOYSA-N 1 2 546.556 4.634 1 30 KJEFLO N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1ccnn1C1C[NH2+]C1 ZINC000095583457 562772919 /nfs/dbraw/zinc/77/29/19/562772919.db2.gz JICWUKLPSDHFKP-UHFFFAOYSA-N 1 2 562.555 4.514 1 30 KJEFLO CC[NH+]1CC(n2nccc2-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)C1 ZINC000095584003 562773095 /nfs/dbraw/zinc/77/30/95/562773095.db2.gz UCAVSLIXTXZSRD-UHFFFAOYSA-N 1 2 575.598 4.762 1 30 in-vitro KJEFLO N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cnn(C2C[NH2+]C2)c1 ZINC000095584593 562773300 /nfs/dbraw/zinc/77/33/00/562773300.db2.gz RQIFDCMJHOTYDZ-UHFFFAOYSA-N 1 2 546.556 4.634 1 30 KJEFLO N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Br)cc1C[NH+]1CCCC1 ZINC000095584767 562773350 /nfs/dbraw/zinc/77/33/50/562773350.db2.gz IPJNLIMBHHOKHB-UHFFFAOYSA-N 1 2 519.446 4.966 1 30 KJEFLO N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CC[NH2+]CC2)c1 ZINC000095585457 562773627 /nfs/dbraw/zinc/77/36/27/562773627.db2.gz NMNSAIUQGVKRMP-UHFFFAOYSA-N 1 2 553.069 4.733 1 30 KJEFLO N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnn1C1C[NH2+]C1 ZINC000095585482 562773608 /nfs/dbraw/zinc/77/36/08/562773608.db2.gz RLUBXCKGNAEQNE-UHFFFAOYSA-N 1 2 546.556 4.634 1 30 KJEFLO COc1ccc(C/C(=N\O)C(=O)NC[C@@H](O)c2cc(Br)c(OCCC[NH+](C)C)c(Br)c2)cc1Br ZINC000095586912 562774188 /nfs/dbraw/zinc/77/41/88/562774188.db2.gz FZBQAWDXVQGOIC-WDMWBOBFSA-N 1 2 666.205 4.536 1 30 KJEFLO CC[NH+](CC)C[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)c5c(cc4O[C@]123)OC(C)(C)C=C5 ZINC000095591234 562775542 /nfs/dbraw/zinc/77/55/42/562775542.db2.gz PQOWXLIJPOSJDF-OWLAPSOSSA-N 1 2 519.638 4.729 1 30 KJEFLO COc1ccc(C/C(=N/O)C(=O)N(C)CCCOc2c(Br)cc(CC[NH3+])cc2Br)cc1Br ZINC000095914638 565186633 /nfs/dbraw/zinc/18/66/33/565186633.db2.gz MNHIISWBOFXGNZ-DIBXZPPDSA-N 1 2 636.179 4.784 1 30 biogenic,in-vitro KJEFLO C[N@H+]1C[C@@](C)(c2cc(F)cc(F)c2)N(CC#Cc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2 ZINC000096284515 562795115 /nfs/dbraw/zinc/79/51/15/562795115.db2.gz LHTVKUPHWMLAGO-JHOUSYSJSA-N 1 2 566.652 4.702 1 30 KJEFLO C[N@@H+]1C[C@@](C)(c2cc(F)cc(F)c2)N(CC#Cc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2 ZINC000096284515 562795114 /nfs/dbraw/zinc/79/51/14/562795114.db2.gz LHTVKUPHWMLAGO-JHOUSYSJSA-N 1 2 566.652 4.702 1 30 KJEFLO CC(C)c1cc(F)c(Nc2nc(Nc3ccc(C#N)cc3)nc(OCCC[NH+]3CCOCC3)n2)c(F)c1 ZINC000096911477 562800186 /nfs/dbraw/zinc/80/01/86/562800186.db2.gz NRWQOOZYQILLJH-UHFFFAOYSA-N 1 2 509.561 4.733 1 30 KJEFLO CC(=O)Oc1ccc(C[N@H+]2CCc3c(C#N)c(NC(=O)c4cc(S(=O)(=O)N5CCOCC5)c(Cl)cc4Cl)sc3C2)cc1OC(C)=O ZINC000096913651 562800285 /nfs/dbraw/zinc/80/02/85/562800285.db2.gz LNJKWVZYIACDDC-UHFFFAOYSA-N 1 2 707.614 4.609 1 30 KJEFLO CC(=O)Oc1ccc(C[N@@H+]2CCc3c(C#N)c(NC(=O)c4cc(S(=O)(=O)N5CCOCC5)c(Cl)cc4Cl)sc3C2)cc1OC(C)=O ZINC000096913651 562800284 /nfs/dbraw/zinc/80/02/84/562800284.db2.gz LNJKWVZYIACDDC-UHFFFAOYSA-N 1 2 707.614 4.609 1 30 KJEFLO COc1ccc(C[N@H+]2CCc3c(C#N)c(NC(=O)c4cc(S(=O)(=O)N5CCOCC5)c(Cl)cc4Cl)sc3C2)cc1OC ZINC000096913652 562800304 /nfs/dbraw/zinc/80/03/04/562800304.db2.gz KDOKQZKIOHAYJF-UHFFFAOYSA-N 1 2 651.594 4.775 1 30 KJEFLO COc1ccc(C[N@@H+]2CCc3c(C#N)c(NC(=O)c4cc(S(=O)(=O)N5CCOCC5)c(Cl)cc4Cl)sc3C2)cc1OC ZINC000096913652 562800303 /nfs/dbraw/zinc/80/03/03/562800303.db2.gz KDOKQZKIOHAYJF-UHFFFAOYSA-N 1 2 651.594 4.775 1 30 KJEFLO N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[N@H+](Cc1ccc(F)cc1)C2 ZINC000096913671 562800358 /nfs/dbraw/zinc/80/03/58/562800358.db2.gz AMOKXQLFRIAVBR-UHFFFAOYSA-N 1 2 609.532 4.897 1 30 KJEFLO N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000096913671 562800357 /nfs/dbraw/zinc/80/03/57/562800357.db2.gz AMOKXQLFRIAVBR-UHFFFAOYSA-N 1 2 609.532 4.897 1 30 KJEFLO N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[N@H+](Cc1ccc(C#N)cc1)C2 ZINC000096913674 562800354 /nfs/dbraw/zinc/80/03/54/562800354.db2.gz IFAXDBNIELSTPI-UHFFFAOYSA-N 1 2 616.552 4.630 1 30 KJEFLO N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[N@@H+](Cc1ccc(C#N)cc1)C2 ZINC000096913674 562800353 /nfs/dbraw/zinc/80/03/53/562800353.db2.gz IFAXDBNIELSTPI-UHFFFAOYSA-N 1 2 616.552 4.630 1 30 KJEFLO Nc1[nH+]cnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCCCC(=O)NO)c1 ZINC000096916921 562801275 /nfs/dbraw/zinc/80/12/75/562801275.db2.gz YWBMPWUMGKEWHA-UHFFFAOYSA-N 1 2 546.035 4.823 1 30 KJEFLO Nc1[nH+]cnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2Cc2ccc(/C=C/C(=O)NO)cc2)c1 ZINC000096916924 562801261 /nfs/dbraw/zinc/80/12/61/562801261.db2.gz YJGZXHQFSRVRLP-MDWZMJQESA-N 1 2 564.009 4.544 1 30 KJEFLO Nc1[nH+]cnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2Cc2cccc(/C=C/C(=O)NO)c2)c1 ZINC000096916926 562801285 /nfs/dbraw/zinc/80/12/85/562801285.db2.gz LZMIRSDLYCEMKZ-KPKJPENVSA-N 1 2 564.009 4.544 1 30 KJEFLO O=C1C(=Nn2c(=S)[nH]nc2CCc2ccccc2)c2cc(Br)ccc2N1C[NH+]1CCCCC1 ZINC000103169875 562814783 /nfs/dbraw/zinc/81/47/83/562814783.db2.gz ILIGVZJGTDFUCS-SLMZUGIISA-N 1 2 525.476 4.531 1 30 KJEFLO N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc43)nc(N3CCN(c4cccc[nH+]4)CC3)n2)cc1C(F)(F)F ZINC000103211851 562816726 /nfs/dbraw/zinc/81/67/26/562816726.db2.gz YODPYVIOGOHQLI-UHFFFAOYSA-N 1 2 570.539 4.963 1 30 KJEFLO C/C(=N\n1c(=O)c(C#N)c(-c2ccccc2O)c(C#N)c1/[NH+]=C/c1ccc(N(C)C)cc1)c1nc2ccccc2[nH]1 ZINC000103215657 562817076 /nfs/dbraw/zinc/81/70/76/562817076.db2.gz WEIUSTQAKBMXKQ-RLFVTUOHSA-N 1 2 540.587 4.929 1 30 KJEFLO CCC(CC)C(=O)Nc1ccc(N2CC[NH+]([C@H](C(=O)N(CC)CC)c3ccc(C#N)cc3)CC2)c(F)c1 ZINC000103226329 562817847 /nfs/dbraw/zinc/81/78/47/562817847.db2.gz CEDAKPOHYDUPNB-MHZLTWQESA-N 1 2 507.654 4.804 1 30 KJEFLO CCC(CC)C(=O)Nc1ccc(N2CC[NH+]([C@@H](C(=O)N(CC)CC)c3ccc(C#N)cc3)CC2)c(F)c1 ZINC000103226331 562817849 /nfs/dbraw/zinc/81/78/49/562817849.db2.gz CEDAKPOHYDUPNB-HHHXNRCGSA-N 1 2 507.654 4.804 1 30 KJEFLO C=CC(=O)N1C/C(=C\c2ccccc2F)C(=O)[C@@]2(C1)[C@H](c1ccccc1F)C[N@H+](C)[C@@]21c2ccccc2NC1=O ZINC000103260888 562821312 /nfs/dbraw/zinc/82/13/12/562821312.db2.gz BKDSEXOCOKEHEW-DBTRPOLGSA-N 1 2 539.582 4.509 1 30 KJEFLO C=CC(=O)N1C/C(=C\c2ccccc2F)C(=O)[C@@]2(C1)[C@H](c1ccccc1F)C[N@@H+](C)[C@@]21c2ccccc2NC1=O ZINC000103260888 562821311 /nfs/dbraw/zinc/82/13/11/562821311.db2.gz BKDSEXOCOKEHEW-DBTRPOLGSA-N 1 2 539.582 4.509 1 30 KJEFLO O=C1C(=O)N(CCn2cc(COc3ccc(C=NNc4cc[nH+]c5cc(Cl)ccc45)cc3)nn2)c2ccc(F)cc21 ZINC000103265145 562822106 /nfs/dbraw/zinc/82/21/06/562822106.db2.gz GJCHNGCQBFKPDU-ROPCREHHSA-N 1 2 569.984 4.873 1 30 KJEFLO O=C1C(=O)N(CCn2cc(COc3ccc(C=NNc4cc[nH+]c5cc(Cl)ccc45)cc3)nn2)c2ccccc21 ZINC000103265216 562822112 /nfs/dbraw/zinc/82/21/12/562822112.db2.gz GQPRDJKYRLDPRX-KPGMTVGESA-N 1 2 551.994 4.734 1 30 KJEFLO COCC[NH+]1CCN(C(C)(C)c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1 ZINC000103278017 562823325 /nfs/dbraw/zinc/82/33/25/562823325.db2.gz MWSYDGNFQSXUAU-UHFFFAOYSA-N 1 2 504.679 4.626 1 30 KJEFLO COCCN1CC[NH+](C(C)(C)c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1 ZINC000103278017 562823324 /nfs/dbraw/zinc/82/33/24/562823324.db2.gz MWSYDGNFQSXUAU-UHFFFAOYSA-N 1 2 504.679 4.626 1 30 KJEFLO CC(=O)N1CC[NH+](CC(C)(C)c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1 ZINC000103281314 562823549 /nfs/dbraw/zinc/82/35/49/562823549.db2.gz DALZRKQIMZJIKH-UHFFFAOYSA-N 1 2 502.663 4.569 1 30 KJEFLO CC#CCn1c(=O)c2c(nc1N[C@@H](C)c1ccc(C(F)(F)F)cc1)CCN(C(=O)c1ccc(-n3cc[nH+]c3)cc1)C2 ZINC000113829128 562826770 /nfs/dbraw/zinc/82/67/70/562826770.db2.gz WVPHGHJKJLNEEZ-FQEVSTJZSA-N 1 2 560.580 4.843 1 30 KJEFLO C#CCCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(-n3cc[nH+]c3)cc1)CC2 ZINC000113829250 562826773 /nfs/dbraw/zinc/82/67/73/562826773.db2.gz SETNBHDBMFAPID-FQEVSTJZSA-N 1 2 560.580 4.843 1 30 KJEFLO Nc1nc(-c2ccn3c(c2)[nH+]cc3-c2cc(NC(=O)NCC(F)(F)F)cc(C(F)(F)F)c2)ncc1F ZINC000139670944 562832711 /nfs/dbraw/zinc/83/27/11/562832711.db2.gz OCEMCAIQZYLXOK-UHFFFAOYSA-N 1 2 513.377 4.882 1 30 KJEFLO C[N@H+]1CCc2nc(NC(=O)c3cccc([C@@H]4CCCN(C(=O)Nc5cccc(C#N)c5)C4)c3)sc2C1 ZINC000141660115 562833697 /nfs/dbraw/zinc/83/36/97/562833697.db2.gz LKVIDHDYZALYET-OAQYLSRUSA-N 1 2 500.628 4.666 1 30 KJEFLO C[N@@H+]1CCc2nc(NC(=O)c3cccc([C@@H]4CCCN(C(=O)Nc5cccc(C#N)c5)C4)c3)sc2C1 ZINC000141660115 562833696 /nfs/dbraw/zinc/83/36/96/562833696.db2.gz LKVIDHDYZALYET-OAQYLSRUSA-N 1 2 500.628 4.666 1 30 KJEFLO C[N@H+]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN(C(=O)Nc5cccc(C#N)c5)C4)c3)sc2C1 ZINC000141660319 562833705 /nfs/dbraw/zinc/83/37/05/562833705.db2.gz LKVIDHDYZALYET-NRFANRHFSA-N 1 2 500.628 4.666 1 30 KJEFLO C[N@@H+]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN(C(=O)Nc5cccc(C#N)c5)C4)c3)sc2C1 ZINC000141660319 562833704 /nfs/dbraw/zinc/83/37/04/562833704.db2.gz LKVIDHDYZALYET-NRFANRHFSA-N 1 2 500.628 4.666 1 30 KJEFLO CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)C[NH+](C)C)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000143470494 562835095 /nfs/dbraw/zinc/83/50/95/562835095.db2.gz VVFUALYVUXJPAN-SHQCIBLASA-N 1 2 507.672 4.919 1 30 KJEFLO CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](OC(=O)C[NH+](C)C)c1ccc([N+](=O)[O-])cc1 ZINC000143470711 562835075 /nfs/dbraw/zinc/83/50/75/562835075.db2.gz UHBPOEKMNUDKHC-SHQCIBLASA-N 1 2 507.672 4.919 1 30 KJEFLO COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ccc(-c5cccc(N6CCSCC6)[nH+]5)cc4)cc3)NC(=O)NC1=O)C2 ZINC000143477952 562835083 /nfs/dbraw/zinc/83/50/83/562835083.db2.gz RBQNSPKXDVILSH-PSXMRANNSA-N 1 2 629.742 4.563 1 30 KJEFLO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148392224 562841253 /nfs/dbraw/zinc/84/12/53/562841253.db2.gz NGSVBOQNKNOEJK-UHFFFAOYSA-N 1 2 537.067 4.694 1 30 KJEFLO Cn1cnc(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)[C@H]2CC[C@H](N(Cc3c[nH+]cn3C)c3ccc(C#N)cc3)CC2)c1 ZINC000150548933 562844525 /nfs/dbraw/zinc/84/45/25/562844525.db2.gz NCDUOIWRNNSBJZ-ISILISOKSA-N 1 2 650.850 4.681 1 30 KJEFLO COc1ccccc1/C=C1\CN(C(=O)[C@@H]2CCN(C)[C@]23C(=O)Nc2ccccc23)C[C@]2(C1=O)[C@H](c1ccccc1OC)C[N@@H+](C)[C@]21C(=O)Nc2ccccc21 ZINC000150603147 562847367 /nfs/dbraw/zinc/84/73/67/562847367.db2.gz QJLCTYMBVMACFN-UGYSWYPASA-N 1 2 737.857 4.861 1 30 KJEFLO COc1ccccc1/C=C1\CN(C(=O)[C@@H]2CCN(C)[C@]23C(=O)Nc2ccccc23)C[C@]2(C1=O)[C@H](c1ccccc1OC)C[N@H+](C)[C@]21C(=O)Nc2ccccc21 ZINC000150603147 562847366 /nfs/dbraw/zinc/84/73/66/562847366.db2.gz QJLCTYMBVMACFN-UGYSWYPASA-N 1 2 737.857 4.861 1 30 KJEFLO COc1ccccc1/C=C1\CN(C(=O)[C@@H]2CC[N@@H+](C)[C@]23C(=O)Nc2ccccc23)C[C@]2(C1=O)[C@H](c1ccccc1OC)C[NH+](C)[C@]21C(=O)Nc2ccccc21 ZINC000150603147 562847365 /nfs/dbraw/zinc/84/73/65/562847365.db2.gz QJLCTYMBVMACFN-UGYSWYPASA-N 1 2 737.857 4.861 1 30 KJEFLO COc1ccccc1/C=C1\CN(C(=O)[C@@H]2CC[N@H+](C)[C@]23C(=O)Nc2ccccc23)C[C@]2(C1=O)[C@H](c1ccccc1OC)C[NH+](C)[C@]21C(=O)Nc2ccccc21 ZINC000150603147 562847364 /nfs/dbraw/zinc/84/73/64/562847364.db2.gz QJLCTYMBVMACFN-UGYSWYPASA-N 1 2 737.857 4.861 1 30 KJEFLO C#CC[NH2+]Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1 ZINC000169306761 562853593 /nfs/dbraw/zinc/85/35/93/562853593.db2.gz AMDDBPFZRBYGQL-UHFFFAOYSA-N 1 2 532.647 4.684 1 30 KJEFLO Cc1nn(-c2ccccc2)c(-n2cc[nH+]c2)c1[C@@H]1C(C(N)=O)=C(N)N(c2ccc(C)cc2)C2=C1C(=O)CC(C)(C)C2 ZINC000169309756 562854465 /nfs/dbraw/zinc/85/44/65/562854465.db2.gz HEERNIMHZSNPCJ-MHZLTWQESA-N 1 2 547.663 4.577 1 30 KJEFLO Cc1nn(-c2ccccc2)c(-n2cc[nH+]c2)c1[C@H]1C(C(N)=O)=C(N)N(c2ccc(C)cc2)C2=C1C(=O)CC(C)(C)C2 ZINC000169309758 562854496 /nfs/dbraw/zinc/85/44/96/562854496.db2.gz HEERNIMHZSNPCJ-HHHXNRCGSA-N 1 2 547.663 4.577 1 30 KJEFLO Cc1nn(-c2ccccc2)c(-n2cc[nH+]c2)c1[C@@H]1C(C(N)=O)=C(N)N(c2ccc(Cl)cc2)C2=C1C(=O)CC(C)(C)C2 ZINC000169310086 562854625 /nfs/dbraw/zinc/85/46/25/562854625.db2.gz YEWGDTCILKSJAA-SANMLTNESA-N 1 2 568.081 4.922 1 30 KJEFLO Cc1nn(-c2ccccc2)c(-n2cc[nH+]c2)c1[C@H]1C(C(N)=O)=C(N)N(c2ccc(Cl)cc2)C2=C1C(=O)CC(C)(C)C2 ZINC000169310087 562854614 /nfs/dbraw/zinc/85/46/14/562854614.db2.gz YEWGDTCILKSJAA-AREMUKBSSA-N 1 2 568.081 4.922 1 30 KJEFLO COc1cc(-c2cc(NC(=O)Nc3ccc(OCC[NH+]4CCOCC4)cc3)cc(OC)c2OC)ccc1/C(C)=N/O ZINC000169324001 562857240 /nfs/dbraw/zinc/85/72/40/562857240.db2.gz YSPQGADAFDJKQE-FMFFXOCNSA-N 1 2 564.639 4.933 1 30 KJEFLO C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)C[NH+]3CCCCC3)s2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169348857 562862401 /nfs/dbraw/zinc/86/24/01/562862401.db2.gz NNHKKNGMWXHLMV-AAINAMGCSA-N 1 2 618.866 4.961 1 30 KJEFLO C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)C[NH+]3CCCC3)s2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169348859 562862399 /nfs/dbraw/zinc/86/23/99/562862399.db2.gz PGORYYQILFGZRT-CUHJCYNASA-N 1 2 604.839 4.571 1 30 KJEFLO C[N@H+]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)N4CCc5c4cccc5C#N)c3)sc2C1 ZINC000199988808 562873226 /nfs/dbraw/zinc/87/32/26/562873226.db2.gz MVSHHURBDJILJE-HSZRJFAPSA-N 1 2 512.639 4.575 1 30 KJEFLO C[N@@H+]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)N4CCc5c4cccc5C#N)c3)sc2C1 ZINC000199988808 562873225 /nfs/dbraw/zinc/87/32/25/562873225.db2.gz MVSHHURBDJILJE-HSZRJFAPSA-N 1 2 512.639 4.575 1 30 KJEFLO Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2C#N)c[nH+]1 ZINC000200710432 562873383 /nfs/dbraw/zinc/87/33/83/562873383.db2.gz KCFJHISVJIDCGI-QHCPKHFHSA-N 1 2 509.467 4.533 1 30 KJEFLO C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@@H]1C[N@@H+](Cc2ccccc2)[C@]2(c3cc(Br)ccc3NC2=O)[C@]12C(=O)OC[C@H]2O ZINC000205354456 562875200 /nfs/dbraw/zinc/87/52/00/562875200.db2.gz XOMWMLNRKPEYSJ-LMXBPNSUSA-N 1 2 679.652 4.765 1 30 KJEFLO C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@@H]1C[N@H+](Cc2ccccc2)[C@]2(c3cc(Br)ccc3NC2=O)[C@]12C(=O)OC[C@H]2O ZINC000205354456 562875199 /nfs/dbraw/zinc/87/51/99/562875199.db2.gz XOMWMLNRKPEYSJ-LMXBPNSUSA-N 1 2 679.652 4.765 1 30 KJEFLO C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@H]1C[N@@H+](Cc2ccccc2)[C@]2(c3cc(Br)ccc3NC2=O)[C@]12C(=O)OC[C@H]2O ZINC000205354471 562875216 /nfs/dbraw/zinc/87/52/16/562875216.db2.gz XOMWMLNRKPEYSJ-TWASPKMRSA-N 1 2 679.652 4.765 1 30 KJEFLO C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@H]1C[N@H+](Cc2ccccc2)[C@]2(c3cc(Br)ccc3NC2=O)[C@]12C(=O)OC[C@H]2O ZINC000205354471 562875215 /nfs/dbraw/zinc/87/52/15/562875215.db2.gz XOMWMLNRKPEYSJ-TWASPKMRSA-N 1 2 679.652 4.765 1 30 KJEFLO C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@@H]1C[N@@H+](Cc2ccccc2)[C@]2(c3cc(Cl)ccc3NC2=O)[C@]12C(=O)OC[C@H]2O ZINC000205373008 562875312 /nfs/dbraw/zinc/87/53/12/562875312.db2.gz UVFBBYSBAHLOPF-LMXBPNSUSA-N 1 2 635.201 4.656 1 30 KJEFLO C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@@H]1C[N@H+](Cc2ccccc2)[C@]2(c3cc(Cl)ccc3NC2=O)[C@]12C(=O)OC[C@H]2O ZINC000205373008 562875311 /nfs/dbraw/zinc/87/53/11/562875311.db2.gz UVFBBYSBAHLOPF-LMXBPNSUSA-N 1 2 635.201 4.656 1 30 KJEFLO C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@H]1C[N@@H+](Cc2ccccc2)[C@]2(c3cc(Cl)ccc3NC2=O)[C@]12C(=O)OC[C@H]2O ZINC000205373025 562875294 /nfs/dbraw/zinc/87/52/94/562875294.db2.gz UVFBBYSBAHLOPF-TWASPKMRSA-N 1 2 635.201 4.656 1 30 KJEFLO C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@H]1C[N@H+](Cc2ccccc2)[C@]2(c3cc(Cl)ccc3NC2=O)[C@]12C(=O)OC[C@H]2O ZINC000205373025 562875293 /nfs/dbraw/zinc/87/52/93/562875293.db2.gz UVFBBYSBAHLOPF-TWASPKMRSA-N 1 2 635.201 4.656 1 30 KJEFLO CCCCCn1c(-c2ccc(OCCN(C)c3cccc[nH+]3)cc2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C ZINC000299830153 562885150 /nfs/dbraw/zinc/88/51/50/562885150.db2.gz WUZMSGBXYFQBQE-UHFFFAOYSA-N 1 2 577.689 4.584 1 30 KJEFLO CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(/C=N/N5CC[NH+](C)CC5)c(cc4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299844776 562889392 /nfs/dbraw/zinc/88/93/92/562889392.db2.gz PFVADPRLYWBIHL-BDAUXYRMSA-N 1 2 806.954 4.630 1 30 KJEFLO CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(/C=N/N5CC[NH+](C)CC5)c(cc4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299844777 562889402 /nfs/dbraw/zinc/88/94/02/562889402.db2.gz PFVADPRLYWBIHL-LATFADOTSA-N 1 2 806.954 4.630 1 30 KJEFLO Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N5CCOCC5)nc4)c3)cc(C(F)(F)F)c2)c[nH+]1 ZINC000473090943 562897673 /nfs/dbraw/zinc/89/76/73/562897673.db2.gz QJYIYSNZNFDPHG-UHFFFAOYSA-N 1 2 546.553 4.787 1 30 KJEFLO Cc1cc2cc(C#N)ccc2c(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(OCCC[NH+]2CCOCC2)n1 ZINC000473113308 562898799 /nfs/dbraw/zinc/89/87/99/562898799.db2.gz IPYDCYHDGPZTSP-UHFFFAOYSA-N 1 2 534.624 4.973 1 30 KJEFLO Cc1c(Nc2nc(Nc3ccc(C#N)cc3)nc(OCCC[NH+]3CCOCC3)n2)ccc2cc(C#N)ccc21 ZINC000473113559 562898824 /nfs/dbraw/zinc/89/88/24/562898824.db2.gz JISKJIXILFMOPZ-UHFFFAOYSA-N 1 2 520.597 4.665 1 30 KJEFLO C=CC[NH+]1CCN(CC(=O)c2ccc(OC(C)C)c(-n3c(CN4CCN(C(=O)COc5ccc(Cl)cc5)CC4)nc4ccccc4c3=O)c2)CC1 ZINC000473149631 562901564 /nfs/dbraw/zinc/90/15/64/562901564.db2.gz JNIITVQKJKBOEB-UHFFFAOYSA-N 1 2 713.279 4.536 1 30 KJEFLO COc1cc(/C=C2\C[NH2+]C/C(=C\c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC ZINC000653735509 562909626 /nfs/dbraw/zinc/90/96/26/562909626.db2.gz YXTIQDJXBWVNDH-BGPOSVGRSA-N 1 2 613.299 4.903 1 30 KJEFLO Cc1c2cc(C#N)n(Cc3c[nH]nn3)c2cc(O)c1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653737432 562909771 /nfs/dbraw/zinc/90/97/71/562909771.db2.gz WSMBCZJTEKBSSO-UHFFFAOYSA-N 1 2 581.628 4.879 1 30 KJEFLO COc1c(Br)cc(C/C(=N\O)C(=O)NCCCOc2c(Br)cc(CC[NH3+])cc2Br)c(O)c1Br ZINC000653785953 562912366 /nfs/dbraw/zinc/91/23/66/562912366.db2.gz WGLUKRHDELNEJK-LQKURTRISA-N 1 2 717.047 4.910 1 30 KJEFLO