smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)[C@H](C)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCC[C@H]([NH+]2CCCC2)C1 ZINC001313669729 1070894896 /nfs/dbraw/zinc/89/48/96/1070894896.db2.gz WUXOCKVYXBUXDT-GGAORHGYSA-N 2 0 465.646 3.524 20 30 JHEDRP CC[NH+](CC)C1CCN(c2nnc(-c3cccc(C#N)c3)n2CCC[NH+]2C[C@@H](C)O[C@H](C)C2)CC1 ZINC001313696357 1070963012 /nfs/dbraw/zinc/96/30/12/1070963012.db2.gz VERRGDPPVLPHRX-FGZHOGPDSA-N 2 0 479.673 3.627 20 30 JHEDRP CC[NH+](CC)[C@H](C)Cn1c(-c2ccc(Cl)nc2)nnc1N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC001313721650 1071024541 /nfs/dbraw/zinc/02/45/41/1071024541.db2.gz PCFRCRJWGBANHW-HXUWFJFHSA-N 2 0 493.059 3.918 20 30 JHEDRP CCCC[N@H+](C)CCn1c([C@H]2CCCCO2)nnc1N1CCC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001306685871 1069422124 /nfs/dbraw/zinc/42/21/24/1069422124.db2.gz MKHDFPIEZCVNIE-RUZDIDTESA-N 2 0 479.673 3.836 20 30 JHEDRP CC[N@@H+]1C[C@@H](C)N(c2nnc(-c3ccc(C#N)cc3)n2CC2(SC)CC[NH+](C)CC2)C[C@@H]1C ZINC001313860446 1071370244 /nfs/dbraw/zinc/37/02/44/1071370244.db2.gz KYIOVSIDCWZHEW-VQTJNVASSA-N 2 0 467.687 3.563 20 30 JHEDRP CCC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2[NH+](C)CCCC2(C)C)CC[N@@H+]1CCOC ZINC001306619524 1069304599 /nfs/dbraw/zinc/30/45/99/1069304599.db2.gz KZPKREAGGZVVGC-LOSJGSFVSA-N 2 0 493.700 3.874 20 30 JHEDRP CCC[N@@H+]1CC[C@@H](Cn2c(N3CCC[NH+](Cc4ccc(C#N)cc4)CC3)nnc2C(C)(C)C)C1 ZINC001307047735 1069791318 /nfs/dbraw/zinc/79/13/18/1069791318.db2.gz ZARPXFJXKRBONQ-XMMPIXPASA-N 2 0 463.674 3.891 20 30 JHEDRP C[NH+](C)CCN(Cc1ccc(F)cc1F)C(=O)NC1CC[NH+](Cc2cccc(C#N)c2)CC1 ZINC001312944172 1070191829 /nfs/dbraw/zinc/19/18/29/1070191829.db2.gz CFJPQDKJRKQJIF-UHFFFAOYSA-N 2 0 455.553 3.574 20 30 JHEDRP CCOCc1nnc(N2CCC[NH+](Cc3ccc(C#N)cc3)CC2)n1CC[N@@H+]1CCCC[C@H]1CC ZINC001314379401 1070222684 /nfs/dbraw/zinc/22/26/84/1070222684.db2.gz VCNKYNDKAAOOFS-RUZDIDTESA-N 2 0 479.673 3.663 20 30 JHEDRP CC[N@@H+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H](c2ccsc2)[NH+](C)C)C[C@@H]1C ZINC001313942407 1071620296 /nfs/dbraw/zinc/62/02/96/1071620296.db2.gz IWKPILKLZGIRIY-CVDCTZTESA-N 2 0 479.654 3.624 20 30 JHEDRP CC[NH+]1CCN([C@@H]2CCN(c3nnc(-c4cccc(C#N)c4)n3CCC[NH+](C(C)C)C(C)C)C2)CC1 ZINC001313945344 1071626247 /nfs/dbraw/zinc/62/62/47/1071626247.db2.gz NIUZYQZSJOSWAN-AREMUKBSSA-N 2 0 492.716 3.542 20 30 JHEDRP CCc1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1C[C@H](C(CC)CC)[NH+](C)C ZINC001306180691 1068571998 /nfs/dbraw/zinc/57/19/98/1068571998.db2.gz NFKNRWMTXVYHRD-XMMPIXPASA-N 2 0 451.663 3.791 20 30 JHEDRP CC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2CCC[NH+](CC(C)C)C2)CC[N@@H+]1CCOC ZINC001306406538 1068877043 /nfs/dbraw/zinc/87/70/43/1068877043.db2.gz ZCSOXEABAUQIOZ-AHWVRZQESA-N 2 0 493.700 3.732 20 30 JHEDRP N#Cc1ccc(C[N@H+]2CCCN(C(=O)NCC3([NH+]4CCSCC4)CCCCC3)CC2)cc1 ZINC001311964721 1069640491 /nfs/dbraw/zinc/64/04/91/1069640491.db2.gz UDNNQTGOJLIVND-UHFFFAOYSA-N 2 0 455.672 3.527 20 30 JHEDRP CCc1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1C[C@H](c1cccs1)[NH+](C)C ZINC001306180693 1068571940 /nfs/dbraw/zinc/57/19/40/1068571940.db2.gz NHLCXIJOJAXKOJ-JOCHJYFZSA-N 2 0 463.655 3.789 20 30 JHEDRP CC[NH+](CC)C1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@@]2([NH+](C)C)CCSC2)CC1 ZINC001313695640 1070960727 /nfs/dbraw/zinc/96/07/27/1070960727.db2.gz PNPQDZLLXIAXPF-VWLOTQADSA-N 2 0 467.687 3.565 20 30 JHEDRP CC[N@@H+]1C[C@H](C)N(c2nnc(-c3ccc(C#N)cc3)n2CC2(SC)CC[NH+](C)CC2)C[C@H]1C ZINC001313860445 1071369534 /nfs/dbraw/zinc/36/95/34/1071369534.db2.gz KYIOVSIDCWZHEW-UXHICEINSA-N 2 0 467.687 3.563 20 30 JHEDRP C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)N[C@@H]1CCC[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]21 ZINC001312356412 1069882836 /nfs/dbraw/zinc/88/28/36/1069882836.db2.gz GDGSDJLSBKTRSB-ZONZVBGPSA-N 2 0 459.638 3.932 20 30 JHEDRP CC[NH+](CC)[C@@H](C)Cn1c(-c2cccc(C#N)c2)nnc1N1CCC(N2CC[NH+](C(C)C)CC2)CC1 ZINC001313660445 1070865593 /nfs/dbraw/zinc/86/55/93/1070865593.db2.gz QLXVRRREVDIJQM-QHCPKHFHSA-N 2 0 492.716 3.542 20 30 JHEDRP CC[NH+](CC)[C@@H](C)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCC[C@@H]([NH+]2CCCC2)C1 ZINC001313669731 1070894847 /nfs/dbraw/zinc/89/48/47/1070894847.db2.gz WUXOCKVYXBUXDT-JTHBVZDNSA-N 2 0 465.646 3.524 20 30 JHEDRP CCC[N@H+](C)C[C@H]1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H](c2ccco2)[NH+](C)C)C1 ZINC001306783376 1069582500 /nfs/dbraw/zinc/58/25/00/1069582500.db2.gz HCQCVCMUFGZVKX-GGAORHGYSA-N 2 0 461.614 3.881 20 30 JHEDRP CC[NH+](CC)[C@@H](C)Cn1c(Cc2ccncc2)nnc1N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC001313671528 1070900077 /nfs/dbraw/zinc/90/00/77/1070900077.db2.gz REEVIQACRJGBJQ-QHCPKHFHSA-N 2 0 486.668 3.578 20 30 JHEDRP CCC[NH+]1CCC(Cn2c(COc3ccc(C#N)cc3)nnc2N2C[C@@H](C)[N@H+](CC)C[C@H]2C)CC1 ZINC001307043759 1069775064 /nfs/dbraw/zinc/77/50/64/1069775064.db2.gz APWQNPOMBBPINY-FGZHOGPDSA-N 2 0 479.673 3.770 20 30 JHEDRP CC[NH+](CC)C[C@@H]1CCN(c2nnc(-c3cccc(C#N)c3)n2CC(C)(C)[NH+]2C[C@@H](C)O[C@H](C)C2)C1 ZINC001313701129 1070979278 /nfs/dbraw/zinc/97/92/78/1070979278.db2.gz BNOIPGDKGUWGNX-AKFKNWHVSA-N 2 0 493.700 3.873 20 30 JHEDRP CC[N@H+](CCn1c(N2CCC[NH+](Cc3ccc(C#N)cc3)CC2)nnc1C(C)(C)C)C(C)C ZINC001313821288 1071281434 /nfs/dbraw/zinc/28/14/34/1071281434.db2.gz BYLGDWLDILALNX-UHFFFAOYSA-N 2 0 451.663 3.890 20 30 JHEDRP CC[N@@H+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H]2CCC[NH+](C(C)C)C2)C[C@@H]1C ZINC001313879151 1071448652 /nfs/dbraw/zinc/44/86/52/1071448652.db2.gz YIYBKEWRMSCKFF-WPFOTENUSA-N 2 0 479.673 3.768 20 30 JHEDRP CC[N@@H+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2C[C@H](c2ccsc2)[NH+](C)C)C[C@@H]1C ZINC001313942408 1071620321 /nfs/dbraw/zinc/62/03/21/1071620321.db2.gz IWKPILKLZGIRIY-WMZHIEFXSA-N 2 0 479.654 3.624 20 30 JHEDRP CCN1CC[NH+](CCCCn2c(-c3ccc(C#N)cc3)nnc2N2CCC[N@@H+](C(C)(C)C)CC2)CC1 ZINC001313955124 1071654264 /nfs/dbraw/zinc/65/42/64/1071654264.db2.gz STNLWBGJKWPDRQ-UHFFFAOYSA-N 2 0 492.716 3.545 20 30 JHEDRP CC[NH+](CC)C1CCN(c2nnc(-c3cccc(C#N)c3)n2CCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC001313696367 1070963214 /nfs/dbraw/zinc/96/32/14/1070963214.db2.gz VERRGDPPVLPHRX-SZPZYZBQSA-N 2 0 479.673 3.627 20 30 JHEDRP C[C@H]1CCc2c(C#N)c(NC(=O)CC[NH+]3CCC(CCC[NH+]4CCOCC4)CC3)sc2C1 ZINC001307601680 1070076028 /nfs/dbraw/zinc/07/60/28/1070076028.db2.gz FFQFXJFJFHWHHF-IBGZPJMESA-N 2 0 458.672 3.898 20 30 JHEDRP CC[NH+](CC)C[C@@H]1CCN(c2nnc(-c3cccc(C#N)c3)n2CC(C)(C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)C1 ZINC001313701136 1070979567 /nfs/dbraw/zinc/97/95/67/1070979567.db2.gz BNOIPGDKGUWGNX-ZDXQCDESSA-N 2 0 493.700 3.873 20 30 JHEDRP CCC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2[NH+](C)CCCC2(C)C)CC[N@@H+]1CCOC ZINC001306619522 1069303546 /nfs/dbraw/zinc/30/35/46/1069303546.db2.gz KZPKREAGGZVVGC-DQEYMECFSA-N 2 0 493.700 3.874 20 30 JHEDRP CCC[NH+]1CCC(N(C)c2nnc(COc3ccc(C#N)cc3)n2CC[NH+]2CCC(C)CC2)CC1 ZINC001307051164 1069803132 /nfs/dbraw/zinc/80/31/32/1069803132.db2.gz KCWYMIHBXXJISZ-UHFFFAOYSA-N 2 0 479.673 3.771 20 30 JHEDRP CC[NH+](CC)C1CCN(c2nnc(COc3ccc(C#N)cc3)n2CC[N@@H+]2CCC[C@H](C)C2)CC1 ZINC001313696099 1070962053 /nfs/dbraw/zinc/96/20/53/1070962053.db2.gz DRTCWVSYXIWXPK-QFIPXVFZSA-N 2 0 479.673 3.771 20 30 JHEDRP CC[NH+](CC)[C@H](C)Cn1c(COc2ccc(C#N)cc2)nnc1N1CC[C@@H]([NH+]2CCCCC2)C1 ZINC001313727316 1071036617 /nfs/dbraw/zinc/03/66/17/1071036617.db2.gz OYURXAAKJSPVQZ-FYYLOGMGSA-N 2 0 465.646 3.524 20 30 JHEDRP CC[N@H+](CCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](C2CCC2)CC1)CCC(F)(F)F ZINC001313807431 1071228708 /nfs/dbraw/zinc/22/87/08/1071228708.db2.gz NDFWEUYYDPHVRF-UHFFFAOYSA-N 2 0 475.563 3.766 20 30 JHEDRP CC[N@@H+]1C[C@@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[NH+](C)C2CCCC2)C[C@H]1C ZINC001313875069 1071431291 /nfs/dbraw/zinc/43/12/91/1071431291.db2.gz KKNQYKMVODYJMA-NHCUHLMSSA-N 2 0 465.646 3.522 20 30 JHEDRP CCCC[N@H+](C)CCn1c([C@@H]2CCCCO2)nnc1N1CCC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001306685872 1069421979 /nfs/dbraw/zinc/42/19/79/1069421979.db2.gz MKHDFPIEZCVNIE-VWLOTQADSA-N 2 0 479.673 3.836 20 30 JHEDRP CCC[NH+]1CCC(N(C)c2nnc(-c3cccc(C#N)c3)n2CC2(SC)CC[NH+](C)CC2)CC1 ZINC001307049818 1069798855 /nfs/dbraw/zinc/79/88/55/1069798855.db2.gz OOQLJIWNFRNNJQ-UHFFFAOYSA-N 2 0 481.714 3.955 20 30 JHEDRP CCC[NH+]1CCC(Cn2c(COc3ccc(C#N)cc3)nnc2N2C[C@H](C)[N@H+](CC)C[C@@H]2C)CC1 ZINC001307043760 1069775191 /nfs/dbraw/zinc/77/51/91/1069775191.db2.gz APWQNPOMBBPINY-VXKWHMMOSA-N 2 0 479.673 3.770 20 30 JHEDRP CN(Cc1ccc(C#N)cc1)c1nnc(CC(C)(C)C)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001314730162 1070946775 /nfs/dbraw/zinc/94/67/75/1070946775.db2.gz XKSGVAABXAWDIA-UHFFFAOYSA-N 2 0 486.668 3.982 20 30 JHEDRP CC[N@@H+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H](c2ccsc2)[NH+](C)C)C[C@H]1C ZINC001313942409 1071620264 /nfs/dbraw/zinc/62/02/64/1071620264.db2.gz IWKPILKLZGIRIY-XXBNENTESA-N 2 0 479.654 3.624 20 30 JHEDRP CCc1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1C[C@@H](c1cccs1)[NH+](C)C ZINC001306180694 1068572616 /nfs/dbraw/zinc/57/26/16/1068572616.db2.gz NHLCXIJOJAXKOJ-QFIPXVFZSA-N 2 0 463.655 3.789 20 30 JHEDRP CCC[N@H+](C)C[C@@H]1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H](c2ccco2)[NH+](C)C)C1 ZINC001306783386 1069582207 /nfs/dbraw/zinc/58/22/07/1069582207.db2.gz HCQCVCMUFGZVKX-JTHBVZDNSA-N 2 0 461.614 3.881 20 30 JHEDRP CCC[NH+]1CCC(Cn2c(COc3ccc(C#N)cc3)nnc2N2C[C@H](C)[N@H+](CC)C[C@H]2C)CC1 ZINC001307043758 1069775324 /nfs/dbraw/zinc/77/53/24/1069775324.db2.gz APWQNPOMBBPINY-FCHUYYIVSA-N 2 0 479.673 3.770 20 30 JHEDRP CC[NH+](CC)C[C@H]1CCN(c2nnc(-c3cccc(C#N)c3)n2CC(C)(C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)C1 ZINC001313701133 1070979415 /nfs/dbraw/zinc/97/94/15/1070979415.db2.gz BNOIPGDKGUWGNX-AOHZBQACSA-N 2 0 493.700 3.873 20 30 JHEDRP CC[NH+](CC)[C@H](C)Cn1c(COc2ccc(C#N)cc2)nnc1N1CC[C@H]([NH+]2CCCCC2)C1 ZINC001313727317 1071036689 /nfs/dbraw/zinc/03/66/89/1071036689.db2.gz OYURXAAKJSPVQZ-GGAORHGYSA-N 2 0 465.646 3.524 20 30 JHEDRP CC[NH+](CC)[C@H](C)Cn1c(Cc2cccnc2)nnc1N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC001313728440 1071039788 /nfs/dbraw/zinc/03/97/88/1071039788.db2.gz UOFOSRGYPXYKAX-HSZRJFAPSA-N 2 0 486.668 3.578 20 30 JHEDRP CC[N@H+](CCn1c(COc2ccc(C#N)cc2)nnc1N1CC[NH+](C2CCCC2)CC1)C(C)C ZINC001313819599 1071274506 /nfs/dbraw/zinc/27/45/06/1071274506.db2.gz COCCYAQKDXKDTL-UHFFFAOYSA-N 2 0 465.646 3.524 20 30 JHEDRP CC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2CCC[NH+](CC(C)C)C2)CC[N@@H+]1CCOC ZINC001306406539 1068876913 /nfs/dbraw/zinc/87/69/13/1068876913.db2.gz ZCSOXEABAUQIOZ-AOYPEHQESA-N 2 0 493.700 3.732 20 30 JHEDRP CCC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2[NH+](C)CCCC2(C)C)CC[N@@H+]1CCOC ZINC001306619525 1069304118 /nfs/dbraw/zinc/30/41/18/1069304118.db2.gz KZPKREAGGZVVGC-RPBOFIJWSA-N 2 0 493.700 3.874 20 30 JHEDRP CCOCc1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1CCC[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC001314378702 1070221791 /nfs/dbraw/zinc/22/17/91/1070221791.db2.gz OSWHRWNRSGAUIW-DNQXCXABSA-N 2 0 493.700 3.767 20 30 JHEDRP CC[NH+](CC)[C@H](C)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN(CC[N@H+]2[C@H](C)CC[C@@H]2C)CC1 ZINC001313721048 1071022515 /nfs/dbraw/zinc/02/25/15/1071022515.db2.gz CHIPFSWYOYENQL-TZRRMPRUSA-N 2 0 492.716 3.542 20 30 JHEDRP CC[NH+]1CCN([C@H]2CCN(c3nnc(-c4cccc(C#N)c4)n3CCC[NH+](C(C)C)C(C)C)C2)CC1 ZINC001313945345 1071626065 /nfs/dbraw/zinc/62/60/65/1071626065.db2.gz NIUZYQZSJOSWAN-SANMLTNESA-N 2 0 492.716 3.542 20 30 JHEDRP C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)N[C@@H]1CCC[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]21 ZINC001312356409 1069882961 /nfs/dbraw/zinc/88/29/61/1069882961.db2.gz GDGSDJLSBKTRSB-GMQQYTKMSA-N 2 0 459.638 3.932 20 30 JHEDRP CCOCc1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1CCC[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC001314378712 1070221934 /nfs/dbraw/zinc/22/19/34/1070221934.db2.gz OSWHRWNRSGAUIW-ZEQRLZLVSA-N 2 0 493.700 3.767 20 30 JHEDRP CC[NH+](CC)C1CCN(c2nnc(-c3cccc(C#N)c3)n2CCC[NH+]2C[C@H](C)O[C@@H](C)C2)CC1 ZINC001313696371 1070963248 /nfs/dbraw/zinc/96/32/48/1070963248.db2.gz VERRGDPPVLPHRX-VXKWHMMOSA-N 2 0 479.673 3.627 20 30 JHEDRP CCc1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1C[C@@H](C(CC)CC)[NH+](C)C ZINC001306180690 1068572023 /nfs/dbraw/zinc/57/20/23/1068572023.db2.gz NFKNRWMTXVYHRD-DEOSSOPVSA-N 2 0 451.663 3.791 20 30 JHEDRP CC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2CCC[NH+](CC(C)C)C2)CC[N@@H+]1CCOC ZINC001306406541 1068876846 /nfs/dbraw/zinc/87/68/46/1068876846.db2.gz ZCSOXEABAUQIOZ-RSXGOPAZSA-N 2 0 493.700 3.732 20 30 JHEDRP CC[NH+](CC)C1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@]2([NH+](C)C)CCSC2)CC1 ZINC001313695636 1070960687 /nfs/dbraw/zinc/96/06/87/1070960687.db2.gz PNPQDZLLXIAXPF-RUZDIDTESA-N 2 0 467.687 3.565 20 30 JHEDRP CC[NH+](CC)C1CCN(c2nnc(COc3ccc(C#N)cc3)n2CC[N@@H+]2CCC[C@@H](C)C2)CC1 ZINC001313696092 1070961986 /nfs/dbraw/zinc/96/19/86/1070961986.db2.gz DRTCWVSYXIWXPK-JOCHJYFZSA-N 2 0 479.673 3.771 20 30 JHEDRP CC[NH+](CC)C[C@@H]1CCN(c2nnc(-c3cccc(C#N)c3)n2CC(C)(C)[NH+]2C[C@H](C)O[C@@H](C)C2)C1 ZINC001313701134 1070979597 /nfs/dbraw/zinc/97/95/97/1070979597.db2.gz BNOIPGDKGUWGNX-FIXSFTCYSA-N 2 0 493.700 3.873 20 30 JHEDRP CC[N@@H+]1C[C@H](C)N(c2nnc(-c3ccc(C#N)cc3)n2CC2(SC)CC[NH+](C)CC2)C[C@@H]1C ZINC001313860444 1071369719 /nfs/dbraw/zinc/36/97/19/1071369719.db2.gz KYIOVSIDCWZHEW-PMACEKPBSA-N 2 0 467.687 3.563 20 30 JHEDRP CC[N@@H+]1C[C@@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[NH+](C)C2CCCC2)C[C@@H]1C ZINC001313875068 1071431197 /nfs/dbraw/zinc/43/11/97/1071431197.db2.gz KKNQYKMVODYJMA-LEWJYISDSA-N 2 0 465.646 3.522 20 30 JHEDRP C[NH+]1CCC(Oc2cc[nH+]c(N3CCC[C@@]4(C3)COCCN(c3cccc(C#N)c3)C4)c2)CC1 ZINC001165005483 722259082 /nfs/dbraw/zinc/25/90/82/722259082.db2.gz XNZPFRGEDRRGGC-HHHXNRCGSA-N 2 0 461.610 3.550 20 30 JHEDRP C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)N[C@@H]1CCC[C@H]2C[N@H+](Cc3ccccc3)C[C@H]21 ZINC001312356411 1069882654 /nfs/dbraw/zinc/88/26/54/1069882654.db2.gz GDGSDJLSBKTRSB-OYUWMTPXSA-N 2 0 459.638 3.932 20 30 JHEDRP C[NH+](C)C1(Cn2c(CC(C)(C)C)nnc2N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)CCC1 ZINC001314660231 1070783818 /nfs/dbraw/zinc/78/38/18/1070783818.db2.gz SYUFCWGBNNSJDF-UHFFFAOYSA-N 2 0 463.674 3.935 20 30 JHEDRP CC[N@@H+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2C[C@H](c2ccsc2)[NH+](C)C)C[C@H]1C ZINC001313942406 1071620279 /nfs/dbraw/zinc/62/02/79/1071620279.db2.gz IWKPILKLZGIRIY-AUSIDOKSSA-N 2 0 479.654 3.624 20 30 JHEDRP CC[N@@H+]1C[C@@H](C)N(c2nnc(-c3ccc(C#N)cc3)n2CC2(SC)CC[NH+](C)CC2)C[C@H]1C ZINC001313860447 1071370097 /nfs/dbraw/zinc/37/00/97/1071370097.db2.gz KYIOVSIDCWZHEW-WOJBJXKFSA-N 2 0 467.687 3.563 20 30 JHEDRP CC[N@@H+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[NH+](C)C2CCCC2)C[C@@H]1C ZINC001313875071 1071431917 /nfs/dbraw/zinc/43/19/17/1071431917.db2.gz KKNQYKMVODYJMA-SFTDATJTSA-N 2 0 465.646 3.522 20 30 JHEDRP CC[N@@H+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[NH+](C)C2CCCC2)C[C@H]1C ZINC001313875070 1071432109 /nfs/dbraw/zinc/43/21/09/1071432109.db2.gz KKNQYKMVODYJMA-RTWAWAEBSA-N 2 0 465.646 3.522 20 30 JHEDRP CCC[N@@H+]1CC[C@H](Cn2c(N3CCC[NH+](Cc4ccc(C#N)cc4)CC3)nnc2C(C)(C)C)C1 ZINC001307047734 1069790608 /nfs/dbraw/zinc/79/06/08/1069790608.db2.gz ZARPXFJXKRBONQ-DEOSSOPVSA-N 2 0 463.674 3.891 20 30 JHEDRP CC[NH+](CC)[C@@H](C)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCC[C@H]([NH+]2CCCC2)C1 ZINC001313669730 1070894861 /nfs/dbraw/zinc/89/48/61/1070894861.db2.gz WUXOCKVYXBUXDT-GMAHTHKFSA-N 2 0 465.646 3.524 20 30 JHEDRP CC[N@@H+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@H]2CCC[NH+](C(C)C)C2)C[C@H]1C ZINC001313879150 1071448486 /nfs/dbraw/zinc/44/84/86/1071448486.db2.gz YIYBKEWRMSCKFF-GPXNEJASSA-N 2 0 479.673 3.768 20 30 JHEDRP CCC[N@H+](C)C[C@@H]1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H](c2ccco2)[NH+](C)C)C1 ZINC001306783378 1069582326 /nfs/dbraw/zinc/58/23/26/1069582326.db2.gz HCQCVCMUFGZVKX-GMAHTHKFSA-N 2 0 461.614 3.881 20 30 JHEDRP CCC[NH+]1CCC(Cn2c(COc3ccc(C#N)cc3)nnc2N2C[C@@H](C)[N@H+](CC)C[C@@H]2C)CC1 ZINC001307043761 1069775233 /nfs/dbraw/zinc/77/52/33/1069775233.db2.gz APWQNPOMBBPINY-YADHBBJMSA-N 2 0 479.673 3.770 20 30 JHEDRP C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)N[C@@H]1CCC[C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]21 ZINC001312356410 1069883115 /nfs/dbraw/zinc/88/31/15/1069883115.db2.gz GDGSDJLSBKTRSB-KWXIBIRDSA-N 2 0 459.638 3.932 20 30 JHEDRP CC[NH+](CC)[C@H](C)Cn1c(Cc2ccncc2)nnc1N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC001313671527 1070900361 /nfs/dbraw/zinc/90/03/61/1070900361.db2.gz REEVIQACRJGBJQ-HSZRJFAPSA-N 2 0 486.668 3.578 20 30 JHEDRP CC[NH+](CC)[C@H](C)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN(CC[NH+]2[C@@H](C)CC[C@@H]2C)CC1 ZINC001313721047 1071022409 /nfs/dbraw/zinc/02/24/09/1071022409.db2.gz CHIPFSWYOYENQL-KMDXXIMOSA-N 2 0 492.716 3.542 20 30 JHEDRP CC[NH+](CC)[C@H](C)Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](CCc2cccs2)CC1 ZINC001313722309 1071026329 /nfs/dbraw/zinc/02/63/29/1071026329.db2.gz VORBZLUTLSZAHN-OAQYLSRUSA-N 2 0 477.682 3.973 20 30 JHEDRP CCC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2[NH+](C)CCCC2(C)C)CC[N@@H+]1CCOC ZINC001306619523 1069303376 /nfs/dbraw/zinc/30/33/76/1069303376.db2.gz KZPKREAGGZVVGC-JWQCQUIFSA-N 2 0 493.700 3.874 20 30 JHEDRP CC[NH+](CC)[C@H](C)Cn1c(-c2cccc(C#N)c2)nnc1N1CCC(N2CC[NH+](C(C)C)CC2)CC1 ZINC001313660444 1070865826 /nfs/dbraw/zinc/86/58/26/1070865826.db2.gz QLXVRRREVDIJQM-HSZRJFAPSA-N 2 0 492.716 3.542 20 30 JHEDRP CC[N@@H+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H]2CCC[NH+](C(C)C)C2)C[C@H]1C ZINC001313879148 1071447597 /nfs/dbraw/zinc/44/75/97/1071447597.db2.gz YIYBKEWRMSCKFF-AOHZBQACSA-N 2 0 479.673 3.768 20 30 JHEDRP CCCC[N@H+](C)CCn1c(-c2cccn2C)nnc1N1CCC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001306684115 1069418624 /nfs/dbraw/zinc/41/86/24/1069418624.db2.gz IXWDZHCPDRHUPY-UHFFFAOYSA-N 2 0 474.657 3.599 20 30 JHEDRP CCOCc1nnc(N2CCC[NH+](Cc3ccc(C#N)cc3)CC2)n1CCC[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC001314378709 1070221851 /nfs/dbraw/zinc/22/18/51/1070221851.db2.gz OSWHRWNRSGAUIW-PSWAGMNNSA-N 2 0 493.700 3.767 20 30 JHEDRP CC[NH+](CC)[C@H](C)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCC[C@@H]([NH+]2CCCC2)C1 ZINC001313669728 1070894794 /nfs/dbraw/zinc/89/47/94/1070894794.db2.gz WUXOCKVYXBUXDT-FYYLOGMGSA-N 2 0 465.646 3.524 20 30 JHEDRP CCC[N@H+](C)C[C@H]1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H](c2ccco2)[NH+](C)C)C1 ZINC001306783371 1069582362 /nfs/dbraw/zinc/58/23/62/1069582362.db2.gz HCQCVCMUFGZVKX-FYYLOGMGSA-N 2 0 461.614 3.881 20 30 JHEDRP N#Cc1cccc(C[NH+]2CCC(NC(=O)NCC3([NH+]4CCSCC4)CCCCC3)CC2)c1 ZINC001311966086 1069641123 /nfs/dbraw/zinc/64/11/23/1069641123.db2.gz VJTBHLMMOFTOOH-UHFFFAOYSA-N 2 0 455.672 3.574 20 30 JHEDRP CC[NH+](CC)[C@H](C)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCC[N@@H+](C2CCCC2)CC1 ZINC001313726775 1071035698 /nfs/dbraw/zinc/03/56/98/1071035698.db2.gz GMXKHYIUZPEZHK-JOCHJYFZSA-N 2 0 479.673 3.914 20 30 JHEDRP CC[N@@H+]1CCCC[C@H]1Cn1c(COc2ccc(C#N)cc2)nnc1N1CCC[NH+](C(C)C)CC1 ZINC001313915816 1071551498 /nfs/dbraw/zinc/55/14/98/1071551498.db2.gz TUGBRPNSSULPHS-QHCPKHFHSA-N 2 0 465.646 3.524 20 30 JHEDRP C[NH+]1CCC(Oc2cc[nH+]c(N3CCC[C@]4(C3)COCCN(c3cccc(C#N)c3)C4)c2)CC1 ZINC001165005484 722259128 /nfs/dbraw/zinc/25/91/28/722259128.db2.gz XNZPFRGEDRRGGC-MHZLTWQESA-N 2 0 461.610 3.550 20 30 JHEDRP CC[NH+](CC)[C@H](C)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN(CC[NH+]2[C@H](C)CC[C@H]2C)CC1 ZINC001313721049 1071022460 /nfs/dbraw/zinc/02/24/60/1071022460.db2.gz CHIPFSWYOYENQL-WXFUMESZSA-N 2 0 492.716 3.542 20 30 JHEDRP CC[N@@H+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@H]2CCC[NH+](C(C)C)C2)C[C@@H]1C ZINC001313879149 1071448542 /nfs/dbraw/zinc/44/85/42/1071448542.db2.gz YIYBKEWRMSCKFF-FIXSFTCYSA-N 2 0 479.673 3.768 20 30 JHEDRP CC[N@@H+]1CCCC[C@@H]1Cn1c(COc2ccc(C#N)cc2)nnc1N1CCC[NH+](C(C)C)CC1 ZINC001313915815 1071551283 /nfs/dbraw/zinc/55/12/83/1071551283.db2.gz TUGBRPNSSULPHS-HSZRJFAPSA-N 2 0 465.646 3.524 20 30 JHEDRP C[C@@H]1CCc2c(C#N)c(NC(=O)CC[NH+]3CCC(CCC[NH+]4CCOCC4)CC3)sc2C1 ZINC001307601681 1070075538 /nfs/dbraw/zinc/07/55/38/1070075538.db2.gz FFQFXJFJFHWHHF-LJQANCHMSA-N 2 0 458.672 3.898 20 30 JHEDRP CC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2CCC[NH+](CC(C)C)C2)CC[N@@H+]1CCOC ZINC001306406540 1068877174 /nfs/dbraw/zinc/87/71/74/1068877174.db2.gz ZCSOXEABAUQIOZ-AZGAKELHSA-N 2 0 493.700 3.732 20 30 JHEDRP Cc1ccc(N(CCC#N)C(=O)C[N@@H+](C)CCC2CC[NH+](C3CCN(C)CC3)CC2)cc1C ZINC001307509136 1070025189 /nfs/dbraw/zinc/02/51/89/1070025189.db2.gz AGXOMTDPJVMAEO-UHFFFAOYSA-N 2 0 453.675 3.678 20 30 JHEDRP CCOCc1nnc(N2CCC[NH+](Cc3ccc(C#N)cc3)CC2)n1CC[N@@H+]1CCCC[C@@H]1CC ZINC001314379402 1070222547 /nfs/dbraw/zinc/22/25/47/1070222547.db2.gz VCNKYNDKAAOOFS-VWLOTQADSA-N 2 0 479.673 3.663 20 30 JHEDRP