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(-c2ccc(Cl)nc2)nnc1N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001313721650 1071024551 /nfs/dbraw/zinc/02/45/51/1071024551.db2.gz PCFRCRJWGBANHW-HXUWFJFHSA-N 2 1 493.059 3.918 20 30 JHEDMP CCCC[N@@H+](C)CCn1c([C@H]2CCCCO2)nnc1N1CCC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001306685871 1069422129 /nfs/dbraw/zinc/42/21/29/1069422129.db2.gz MKHDFPIEZCVNIE-RUZDIDTESA-N 2 1 479.673 3.836 20 30 JHEDMP CCCC[NH+](C)CCn1c([C@H]2CCCCO2)nnc1N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC001306685871 1069422131 /nfs/dbraw/zinc/42/21/31/1069422131.db2.gz MKHDFPIEZCVNIE-RUZDIDTESA-N 2 1 479.673 3.836 20 30 JHEDMP CCCC[NH+](C)CCn1c([C@H]2CCCCO2)nnc1N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC001306685871 1069422137 /nfs/dbraw/zinc/42/21/37/1069422137.db2.gz MKHDFPIEZCVNIE-RUZDIDTESA-N 2 1 479.673 3.836 20 30 JHEDMP CCC[N@H+](CC)CCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](Cc2cccs2)CC1 ZINC001306806828 1069620081 /nfs/dbraw/zinc/62/00/81/1069620081.db2.gz JCEZLQJIEXQMDZ-UHFFFAOYSA-N 2 1 463.655 3.932 20 30 JHEDMP CCC[N@@H+](CC)CCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](Cc2cccs2)CC1 ZINC001306806828 1069620087 /nfs/dbraw/zinc/62/00/87/1069620087.db2.gz JCEZLQJIEXQMDZ-UHFFFAOYSA-N 2 1 463.655 3.932 20 30 JHEDMP CC[N@H+]1C[C@@H](C)N(c2nnc(-c3ccc(C#N)cc3)n2CC2(SC)CC[NH+](C)CC2)C[C@@H]1C ZINC001313860446 1071370251 /nfs/dbraw/zinc/37/02/51/1071370251.db2.gz KYIOVSIDCWZHEW-VQTJNVASSA-N 2 1 467.687 3.563 20 30 JHEDMP CCC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2[NH+](C)CCCC2(C)C)CC[N@H+]1CCOC ZINC001306619524 1069304609 /nfs/dbraw/zinc/30/46/09/1069304609.db2.gz KZPKREAGGZVVGC-LOSJGSFVSA-N 2 1 493.700 3.874 20 30 JHEDMP CCC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2[N@H+](C)CCCC2(C)C)CC[NH+]1CCOC ZINC001306619524 1069304623 /nfs/dbraw/zinc/30/46/23/1069304623.db2.gz KZPKREAGGZVVGC-LOSJGSFVSA-N 2 1 493.700 3.874 20 30 JHEDMP CCC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2[N@@H+](C)CCCC2(C)C)CC[NH+]1CCOC ZINC001306619524 1069304636 /nfs/dbraw/zinc/30/46/36/1069304636.db2.gz KZPKREAGGZVVGC-LOSJGSFVSA-N 2 1 493.700 3.874 20 30 JHEDMP CCC[N@H+]1CC[C@@H](Cn2c(N3CCC[NH+](Cc4ccc(C#N)cc4)CC3)nnc2C(C)(C)C)C1 ZINC001307047735 1069791322 /nfs/dbraw/zinc/79/13/22/1069791322.db2.gz ZARPXFJXKRBONQ-XMMPIXPASA-N 2 1 463.674 3.891 20 30 JHEDMP CCC[NH+]1CC[C@@H](Cn2c(N3CCC[N@H+](Cc4ccc(C#N)cc4)CC3)nnc2C(C)(C)C)C1 ZINC001307047735 1069791327 /nfs/dbraw/zinc/79/13/27/1069791327.db2.gz ZARPXFJXKRBONQ-XMMPIXPASA-N 2 1 463.674 3.891 20 30 JHEDMP CCC[NH+]1CC[C@@H](Cn2c(N3CCC[N@@H+](Cc4ccc(C#N)cc4)CC3)nnc2C(C)(C)C)C1 ZINC001307047735 1069791330 /nfs/dbraw/zinc/79/13/30/1069791330.db2.gz ZARPXFJXKRBONQ-XMMPIXPASA-N 2 1 463.674 3.891 20 30 JHEDMP CCOCc1nnc(N2CCC[NH+](Cc3ccc(C#N)cc3)CC2)n1CC[N@H+]1CCCC[C@H]1CC ZINC001314379401 1070222691 /nfs/dbraw/zinc/22/26/91/1070222691.db2.gz VCNKYNDKAAOOFS-RUZDIDTESA-N 2 1 479.673 3.663 20 30 JHEDMP CCOCc1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1CC[NH+]1CCCC[C@H]1CC ZINC001314379401 1070222706 /nfs/dbraw/zinc/22/27/06/1070222706.db2.gz VCNKYNDKAAOOFS-RUZDIDTESA-N 2 1 479.673 3.663 20 30 JHEDMP CCOCc1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1CC[NH+]1CCCC[C@H]1CC ZINC001314379401 1070222722 /nfs/dbraw/zinc/22/27/22/1070222722.db2.gz VCNKYNDKAAOOFS-RUZDIDTESA-N 2 1 479.673 3.663 20 30 JHEDMP CC[N@H+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H](c2ccsc2)[NH+](C)C)C[C@@H]1C ZINC001313942407 1071620297 /nfs/dbraw/zinc/62/02/97/1071620297.db2.gz IWKPILKLZGIRIY-CVDCTZTESA-N 2 1 479.654 3.624 20 30 JHEDMP CCN1CC[NH+]([C@@H]2CCN(c3nnc(-c4cccc(C#N)c4)n3CCC[NH+](C(C)C)C(C)C)C2)CC1 ZINC001313945344 1071626252 /nfs/dbraw/zinc/62/62/52/1071626252.db2.gz NIUZYQZSJOSWAN-AREMUKBSSA-N 2 1 492.716 3.542 20 30 JHEDMP CCc1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1C[C@H](C(CC)CC)[NH+](C)C ZINC001306180691 1068572006 /nfs/dbraw/zinc/57/20/06/1068572006.db2.gz NFKNRWMTXVYHRD-XMMPIXPASA-N 2 1 451.663 3.791 20 30 JHEDMP CC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2CCC[NH+](CC(C)C)C2)CC[N@H+]1CCOC ZINC001306406538 1068877048 /nfs/dbraw/zinc/87/70/48/1068877048.db2.gz ZCSOXEABAUQIOZ-AHWVRZQESA-N 2 1 493.700 3.732 20 30 JHEDMP CC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2CCC[N@H+](CC(C)C)C2)CC[NH+]1CCOC ZINC001306406538 1068877054 /nfs/dbraw/zinc/87/70/54/1068877054.db2.gz ZCSOXEABAUQIOZ-AHWVRZQESA-N 2 1 493.700 3.732 20 30 JHEDMP CC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2CCC[N@@H+](CC(C)C)C2)CC[NH+]1CCOC ZINC001306406538 1068877056 /nfs/dbraw/zinc/87/70/56/1068877056.db2.gz ZCSOXEABAUQIOZ-AHWVRZQESA-N 2 1 493.700 3.732 20 30 JHEDMP N#Cc1ccc(C[N@@H+]2CCCN(C(=O)NCC3([NH+]4CCSCC4)CCCCC3)CC2)cc1 ZINC001311964721 1069640493 /nfs/dbraw/zinc/64/04/93/1069640493.db2.gz UDNNQTGOJLIVND-UHFFFAOYSA-N 2 1 455.672 3.527 20 30 JHEDMP CC[N@H+](CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](Cc2ccsc2)CC1)C(C)C ZINC001313804800 1071217258 /nfs/dbraw/zinc/21/72/58/1071217258.db2.gz DTROQKDUYRZBNN-UHFFFAOYSA-N 2 1 463.655 3.931 20 30 JHEDMP CC[N@@H+](CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](Cc2ccsc2)CC1)C(C)C ZINC001313804800 1071217274 /nfs/dbraw/zinc/21/72/74/1071217274.db2.gz DTROQKDUYRZBNN-UHFFFAOYSA-N 2 1 463.655 3.931 20 30 JHEDMP CCc1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1C[C@H](c1cccs1)[NH+](C)C ZINC001306180693 1068571951 /nfs/dbraw/zinc/57/19/51/1068571951.db2.gz NHLCXIJOJAXKOJ-JOCHJYFZSA-N 2 1 463.655 3.789 20 30 JHEDMP CC(C)[N@H+](C)Cc1nn(C(F)(F)c2cc(-c3ccc(C#N)cc3)nnc2Cl)c2c1CC[NH2+]C2 ZINC001164685364 719653865 /nfs/dbraw/zinc/65/38/65/719653865.db2.gz ZPBHRWFSZFWGSE-UHFFFAOYSA-N 2 1 471.943 3.949 20 30 JHEDMP CC(C)[N@@H+](C)Cc1nn(C(F)(F)c2cc(-c3ccc(C#N)cc3)nnc2Cl)c2c1CC[NH2+]C2 ZINC001164685364 719653868 /nfs/dbraw/zinc/65/38/68/719653868.db2.gz ZPBHRWFSZFWGSE-UHFFFAOYSA-N 2 1 471.943 3.949 20 30 JHEDMP CCCC[N@H+](C)CC1CCN(c2nnc(-c3ccc(C#N)cc3)n2CC(C)(C)[NH+]2CCOCC2)CC1 ZINC001306680871 1069409246 /nfs/dbraw/zinc/40/92/46/1069409246.db2.gz PXAJGCWODPBSRV-UHFFFAOYSA-N 2 1 493.700 3.876 20 30 JHEDMP CCCC[N@@H+](C)CC1CCN(c2nnc(-c3ccc(C#N)cc3)n2CC(C)(C)[NH+]2CCOCC2)CC1 ZINC001306680871 1069409250 /nfs/dbraw/zinc/40/92/50/1069409250.db2.gz PXAJGCWODPBSRV-UHFFFAOYSA-N 2 1 493.700 3.876 20 30 JHEDMP CC[NH+](CC)[C@H](C)Cn1c(-c2ccc(C)o2)nnc1N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001313657725 1070856880 /nfs/dbraw/zinc/85/68/80/1070856880.db2.gz OCXJGQVOIQITOL-HXUWFJFHSA-N 2 1 461.614 3.771 20 30 JHEDMP CN(CC[N@@H+]1CCOC(C)(C)C1)c1nnc(-c2cccc(C#N)c2)n1C[C@H](c1ccsc1)[NH+](C)C ZINC001314870574 1071281166 /nfs/dbraw/zinc/28/11/66/1071281166.db2.gz DVDXHLJQDQQLRA-HSZRJFAPSA-N 2 1 493.681 3.728 20 30 JHEDMP CN(CC[N@H+]1CCOC(C)(C)C1)c1nnc(-c2cccc(C#N)c2)n1C[C@H](c1ccsc1)[NH+](C)C ZINC001314870574 1071281173 /nfs/dbraw/zinc/28/11/73/1071281173.db2.gz DVDXHLJQDQQLRA-HSZRJFAPSA-N 2 1 493.681 3.728 20 30 JHEDMP CC[N@H+]1C[C@H](C)N(c2nnc(-c3ccc(C#N)cc3)n2CC2(SC)CC[NH+](C)CC2)C[C@H]1C ZINC001313860445 1071369552 /nfs/dbraw/zinc/36/95/52/1071369552.db2.gz KYIOVSIDCWZHEW-UXHICEINSA-N 2 1 467.687 3.563 20 30 JHEDMP 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 1069882852 /nfs/dbraw/zinc/88/28/52/1069882852.db2.gz GDGSDJLSBKTRSB-ZONZVBGPSA-N 2 1 459.638 3.932 20 30 JHEDMP COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)C[NH+]2CCC(CCC[NH+](C)C)CC2)cc1 ZINC001307588702 1070067737 /nfs/dbraw/zinc/06/77/37/1070067737.db2.gz GNMXBTTYZLFILY-UHFFFAOYSA-N 2 1 451.615 3.967 20 30 JHEDMP CC[NH+](CC)[C@@H](C)Cn1c(-c2cccc(C#N)c2)nnc1N1CCC([NH+]2CCN(C(C)C)CC2)CC1 ZINC001313660445 1070865616 /nfs/dbraw/zinc/86/56/16/1070865616.db2.gz QLXVRRREVDIJQM-QHCPKHFHSA-N 2 1 492.716 3.542 20 30 JHEDMP CC(C)[N@H+](C)Cc1nn(-c2nc(C#C[Si](C)(C)C)ccc2NC(=O)C(C)(C)C)c2c1CC[NH2+]C2 ZINC001164683587 719631422 /nfs/dbraw/zinc/63/14/22/719631422.db2.gz TUPXUVCRVFYFMQ-UHFFFAOYSA-N 2 1 480.733 3.967 20 30 JHEDMP CC(C)[N@@H+](C)Cc1nn(-c2nc(C#C[Si](C)(C)C)ccc2NC(=O)C(C)(C)C)c2c1CC[NH2+]C2 ZINC001164683587 719631427 /nfs/dbraw/zinc/63/14/27/719631427.db2.gz TUPXUVCRVFYFMQ-UHFFFAOYSA-N 2 1 480.733 3.967 20 30 JHEDMP CCC[N@@H+](C)C[C@H]1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H](c2ccco2)[NH+](C)C)C1 ZINC001306783376 1069582505 /nfs/dbraw/zinc/58/25/05/1069582505.db2.gz HCQCVCMUFGZVKX-GGAORHGYSA-N 2 1 461.614 3.881 20 30 JHEDMP CC[NH+](CC)[C@@H](C)Cn1c(Cc2ccncc2)nnc1N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC001313671528 1070900096 /nfs/dbraw/zinc/90/00/96/1070900096.db2.gz REEVIQACRJGBJQ-QHCPKHFHSA-N 2 1 486.668 3.578 20 30 JHEDMP CCC[NH+]1CCC(Cn2c(COc3ccc(C#N)cc3)nnc2N2C[C@@H](C)[N@@H+](CC)C[C@H]2C)CC1 ZINC001307043759 1069775076 /nfs/dbraw/zinc/77/50/76/1069775076.db2.gz APWQNPOMBBPINY-FGZHOGPDSA-N 2 1 479.673 3.770 20 30 JHEDMP CC[NH+](CC)[C@@H](C)Cn1c(-c2ccc(C)o2)nnc1N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001313657724 1070856791 /nfs/dbraw/zinc/85/67/91/1070856791.db2.gz OCXJGQVOIQITOL-FQEVSTJZSA-N 2 1 461.614 3.771 20 30 JHEDMP CC[N@@H+](CCn1c(N2CCC[NH+](Cc3ccc(C#N)cc3)CC2)nnc1C(C)(C)C)C(C)C ZINC001313821288 1071281441 /nfs/dbraw/zinc/28/14/41/1071281441.db2.gz BYLGDWLDILALNX-UHFFFAOYSA-N 2 1 451.663 3.890 20 30 JHEDMP CC[NH+](CCn1c(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)nnc1C(C)(C)C)C(C)C ZINC001313821288 1071281455 /nfs/dbraw/zinc/28/14/55/1071281455.db2.gz BYLGDWLDILALNX-UHFFFAOYSA-N 2 1 451.663 3.890 20 30 JHEDMP CC[NH+](CCn1c(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)nnc1C(C)(C)C)C(C)C ZINC001313821288 1071281459 /nfs/dbraw/zinc/28/14/59/1071281459.db2.gz BYLGDWLDILALNX-UHFFFAOYSA-N 2 1 451.663 3.890 20 30 JHEDMP 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 1071448656 /nfs/dbraw/zinc/44/86/56/1071448656.db2.gz YIYBKEWRMSCKFF-WPFOTENUSA-N 2 1 479.673 3.768 20 30 JHEDMP CC[NH+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H]2CCC[N@@H+](C(C)C)C2)C[C@@H]1C ZINC001313879151 1071448664 /nfs/dbraw/zinc/44/86/64/1071448664.db2.gz YIYBKEWRMSCKFF-WPFOTENUSA-N 2 1 479.673 3.768 20 30 JHEDMP CC[NH+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H]2CCC[N@H+](C(C)C)C2)C[C@@H]1C ZINC001313879151 1071448668 /nfs/dbraw/zinc/44/86/68/1071448668.db2.gz YIYBKEWRMSCKFF-WPFOTENUSA-N 2 1 479.673 3.768 20 30 JHEDMP CC[N@H+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2C[C@H](c2ccsc2)[NH+](C)C)C[C@@H]1C ZINC001313942408 1071620323 /nfs/dbraw/zinc/62/03/23/1071620323.db2.gz IWKPILKLZGIRIY-WMZHIEFXSA-N 2 1 479.654 3.624 20 30 JHEDMP CCN1CC[NH+](CCCCn2c(-c3ccc(C#N)cc3)nnc2N2CCC[N@H+](C(C)(C)C)CC2)CC1 ZINC001313955124 1071654268 /nfs/dbraw/zinc/65/42/68/1071654268.db2.gz STNLWBGJKWPDRQ-UHFFFAOYSA-N 2 1 492.716 3.545 20 30 JHEDMP CC[NH+]1CCN(CCCCn2c(-c3ccc(C#N)cc3)nnc2N2CCC[N@@H+](C(C)(C)C)CC2)CC1 ZINC001313955124 1071654274 /nfs/dbraw/zinc/65/42/74/1071654274.db2.gz STNLWBGJKWPDRQ-UHFFFAOYSA-N 2 1 492.716 3.545 20 30 JHEDMP CC[NH+]1CCN(CCCCn2c(-c3ccc(C#N)cc3)nnc2N2CCC[N@H+](C(C)(C)C)CC2)CC1 ZINC001313955124 1071654278 /nfs/dbraw/zinc/65/42/78/1071654278.db2.gz STNLWBGJKWPDRQ-UHFFFAOYSA-N 2 1 492.716 3.545 20 30 JHEDMP CC[NH+](CC)C1CCN(c2nnc(-c3cccc(C#N)c3)n2CCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC001313696367 1070963224 /nfs/dbraw/zinc/96/32/24/1070963224.db2.gz VERRGDPPVLPHRX-SZPZYZBQSA-N 2 1 479.673 3.627 20 30 JHEDMP CN(CC[N@@H+]1CCOC(C)(C)C1)c1nnc(-c2cccc(C#N)c2)n1C[C@@H](c1ccsc1)[NH+](C)C ZINC001314870775 1071280999 /nfs/dbraw/zinc/28/09/99/1071280999.db2.gz DVDXHLJQDQQLRA-QHCPKHFHSA-N 2 1 493.681 3.728 20 30 JHEDMP CN(CC[N@H+]1CCOC(C)(C)C1)c1nnc(-c2cccc(C#N)c2)n1C[C@@H](c1ccsc1)[NH+](C)C ZINC001314870775 1071281008 /nfs/dbraw/zinc/28/10/08/1071281008.db2.gz DVDXHLJQDQQLRA-QHCPKHFHSA-N 2 1 493.681 3.728 20 30 JHEDMP 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 1070979576 /nfs/dbraw/zinc/97/95/76/1070979576.db2.gz BNOIPGDKGUWGNX-ZDXQCDESSA-N 2 1 493.700 3.873 20 30 JHEDMP CCC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2[NH+](C)CCCC2(C)C)CC[N@H+]1CCOC ZINC001306619522 1069303559 /nfs/dbraw/zinc/30/35/59/1069303559.db2.gz KZPKREAGGZVVGC-DQEYMECFSA-N 2 1 493.700 3.874 20 30 JHEDMP CCC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2[N@H+](C)CCCC2(C)C)CC[NH+]1CCOC ZINC001306619522 1069303574 /nfs/dbraw/zinc/30/35/74/1069303574.db2.gz KZPKREAGGZVVGC-DQEYMECFSA-N 2 1 493.700 3.874 20 30 JHEDMP CCC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2[N@@H+](C)CCCC2(C)C)CC[NH+]1CCOC ZINC001306619522 1069303587 /nfs/dbraw/zinc/30/35/87/1069303587.db2.gz KZPKREAGGZVVGC-DQEYMECFSA-N 2 1 493.700 3.874 20 30 JHEDMP CC[NH+](CC)C1CCN(c2nnc(COc3ccc(C#N)cc3)n2CC[N@H+]2CCC[C@H](C)C2)CC1 ZINC001313696099 1070962059 /nfs/dbraw/zinc/96/20/59/1070962059.db2.gz DRTCWVSYXIWXPK-QFIPXVFZSA-N 2 1 479.673 3.771 20 30 JHEDMP CC[N@@H+](CCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](C2CCC2)CC1)CCC(F)(F)F ZINC001313807431 1071228717 /nfs/dbraw/zinc/22/87/17/1071228717.db2.gz NDFWEUYYDPHVRF-UHFFFAOYSA-N 2 1 475.563 3.766 20 30 JHEDMP CC[N@H+]1C[C@@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[NH+](C)C2CCCC2)C[C@H]1C ZINC001313875069 1071431297 /nfs/dbraw/zinc/43/12/97/1071431297.db2.gz KKNQYKMVODYJMA-NHCUHLMSSA-N 2 1 465.646 3.522 20 30 JHEDMP CC[NH+]1C[C@@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[N@H+](C)C2CCCC2)C[C@H]1C ZINC001313875069 1071431303 /nfs/dbraw/zinc/43/13/03/1071431303.db2.gz KKNQYKMVODYJMA-NHCUHLMSSA-N 2 1 465.646 3.522 20 30 JHEDMP CC[NH+]1C[C@@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[N@@H+](C)C2CCCC2)C[C@H]1C ZINC001313875069 1071431309 /nfs/dbraw/zinc/43/13/09/1071431309.db2.gz KKNQYKMVODYJMA-NHCUHLMSSA-N 2 1 465.646 3.522 20 30 JHEDMP CCCC[N@@H+](C)CCn1c([C@@H]2CCCCO2)nnc1N1CCC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001306685872 1069421984 /nfs/dbraw/zinc/42/19/84/1069421984.db2.gz MKHDFPIEZCVNIE-VWLOTQADSA-N 2 1 479.673 3.836 20 30 JHEDMP CCCC[NH+](C)CCn1c([C@@H]2CCCCO2)nnc1N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC001306685872 1069421990 /nfs/dbraw/zinc/42/19/90/1069421990.db2.gz MKHDFPIEZCVNIE-VWLOTQADSA-N 2 1 479.673 3.836 20 30 JHEDMP CCCC[NH+](C)CCn1c([C@@H]2CCCCO2)nnc1N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC001306685872 1069421995 /nfs/dbraw/zinc/42/19/95/1069421995.db2.gz MKHDFPIEZCVNIE-VWLOTQADSA-N 2 1 479.673 3.836 20 30 JHEDMP CCC[NH+]1CCC(Cn2c(COc3ccc(C#N)cc3)nnc2N2C[C@H](C)[N@@H+](CC)C[C@@H]2C)CC1 ZINC001307043760 1069775203 /nfs/dbraw/zinc/77/52/03/1069775203.db2.gz APWQNPOMBBPINY-VXKWHMMOSA-N 2 1 479.673 3.770 20 30 JHEDMP CC[N@H+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H](c2ccsc2)[NH+](C)C)C[C@H]1C ZINC001313942409 1071620266 /nfs/dbraw/zinc/62/02/66/1071620266.db2.gz IWKPILKLZGIRIY-XXBNENTESA-N 2 1 479.654 3.624 20 30 JHEDMP CCc1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1C[C@@H](c1cccs1)[NH+](C)C ZINC001306180694 1068572628 /nfs/dbraw/zinc/57/26/28/1068572628.db2.gz NHLCXIJOJAXKOJ-QFIPXVFZSA-N 2 1 463.655 3.789 20 30 JHEDMP CC(C)[N@H+](C)Cc1nn(C(F)(F)c2cc(-c3cccc(C#N)c3)nnc2Cl)c2c1CC[NH2+]C2 ZINC001164680951 719654193 /nfs/dbraw/zinc/65/41/93/719654193.db2.gz JPVMVGFGWKFXNH-UHFFFAOYSA-N 2 1 471.943 3.949 20 30 JHEDMP CC(C)[N@@H+](C)Cc1nn(C(F)(F)c2cc(-c3cccc(C#N)c3)nnc2Cl)c2c1CC[NH2+]C2 ZINC001164680951 719654199 /nfs/dbraw/zinc/65/41/99/719654199.db2.gz JPVMVGFGWKFXNH-UHFFFAOYSA-N 2 1 471.943 3.949 20 30 JHEDMP CCC[N@@H+](C)C[C@@H]1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H](c2ccco2)[NH+](C)C)C1 ZINC001306783386 1069582213 /nfs/dbraw/zinc/58/22/13/1069582213.db2.gz HCQCVCMUFGZVKX-JTHBVZDNSA-N 2 1 461.614 3.881 20 30 JHEDMP CCC[NH+]1CCC(Cn2c(COc3ccc(C#N)cc3)nnc2N2C[C@H](C)[N@@H+](CC)C[C@H]2C)CC1 ZINC001307043758 1069775328 /nfs/dbraw/zinc/77/53/28/1069775328.db2.gz APWQNPOMBBPINY-FCHUYYIVSA-N 2 1 479.673 3.770 20 30 JHEDMP CC[NH+](CC)[C@@H](C)Cn1c(Cc2csc(C)n2)nnc1N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001313673039 1070905617 /nfs/dbraw/zinc/90/56/17/1070905617.db2.gz XIFRWHRPIBJJDH-FQEVSTJZSA-N 2 1 492.697 3.558 20 30 JHEDMP 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 1070979429 /nfs/dbraw/zinc/97/94/29/1070979429.db2.gz BNOIPGDKGUWGNX-AOHZBQACSA-N 2 1 493.700 3.873 20 30 JHEDMP CC[NH+](CC)[C@H](C)Cn1c(Cc2cccnc2)nnc1N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC001313728440 1071039796 /nfs/dbraw/zinc/03/97/96/1071039796.db2.gz UOFOSRGYPXYKAX-HSZRJFAPSA-N 2 1 486.668 3.578 20 30 JHEDMP CC[N@@H+](CCn1c(COc2ccc(C#N)cc2)nnc1N1CC[NH+](C2CCCC2)CC1)C(C)C ZINC001313819599 1071274517 /nfs/dbraw/zinc/27/45/17/1071274517.db2.gz COCCYAQKDXKDTL-UHFFFAOYSA-N 2 1 465.646 3.524 20 30 JHEDMP CC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2CCC[NH+](CC(C)C)C2)CC[N@H+]1CCOC ZINC001306406539 1068876922 /nfs/dbraw/zinc/87/69/22/1068876922.db2.gz ZCSOXEABAUQIOZ-AOYPEHQESA-N 2 1 493.700 3.732 20 30 JHEDMP CC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2CCC[N@H+](CC(C)C)C2)CC[NH+]1CCOC ZINC001306406539 1068876929 /nfs/dbraw/zinc/87/69/29/1068876929.db2.gz ZCSOXEABAUQIOZ-AOYPEHQESA-N 2 1 493.700 3.732 20 30 JHEDMP CC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2CCC[N@@H+](CC(C)C)C2)CC[NH+]1CCOC ZINC001306406539 1068876934 /nfs/dbraw/zinc/87/69/34/1068876934.db2.gz ZCSOXEABAUQIOZ-AOYPEHQESA-N 2 1 493.700 3.732 20 30 JHEDMP CCC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2[NH+](C)CCCC2(C)C)CC[N@H+]1CCOC ZINC001306619525 1069304131 /nfs/dbraw/zinc/30/41/31/1069304131.db2.gz KZPKREAGGZVVGC-RPBOFIJWSA-N 2 1 493.700 3.874 20 30 JHEDMP CCC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2[N@H+](C)CCCC2(C)C)CC[NH+]1CCOC ZINC001306619525 1069304142 /nfs/dbraw/zinc/30/41/42/1069304142.db2.gz KZPKREAGGZVVGC-RPBOFIJWSA-N 2 1 493.700 3.874 20 30 JHEDMP CCC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2[N@@H+](C)CCCC2(C)C)CC[NH+]1CCOC ZINC001306619525 1069304153 /nfs/dbraw/zinc/30/41/53/1069304153.db2.gz KZPKREAGGZVVGC-RPBOFIJWSA-N 2 1 493.700 3.874 20 30 JHEDMP CCOCc1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1CCC[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC001314378702 1070221799 /nfs/dbraw/zinc/22/17/99/1070221799.db2.gz OSWHRWNRSGAUIW-DNQXCXABSA-N 2 1 493.700 3.767 20 30 JHEDMP 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 1071022534 /nfs/dbraw/zinc/02/25/34/1071022534.db2.gz CHIPFSWYOYENQL-TZRRMPRUSA-N 2 1 492.716 3.542 20 30 JHEDMP CCN1CC[NH+]([C@H]2CCN(c3nnc(-c4cccc(C#N)c4)n3CCC[NH+](C(C)C)C(C)C)C2)CC1 ZINC001313945345 1071626073 /nfs/dbraw/zinc/62/60/73/1071626073.db2.gz NIUZYQZSJOSWAN-SANMLTNESA-N 2 1 492.716 3.542 20 30 JHEDMP 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 1069882974 /nfs/dbraw/zinc/88/29/74/1069882974.db2.gz GDGSDJLSBKTRSB-GMQQYTKMSA-N 2 1 459.638 3.932 20 30 JHEDMP CCOCc1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1CCC[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC001314378712 1070221943 /nfs/dbraw/zinc/22/19/43/1070221943.db2.gz OSWHRWNRSGAUIW-ZEQRLZLVSA-N 2 1 493.700 3.767 20 30 JHEDMP CCc1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1C[C@@H](C(CC)CC)[NH+](C)C ZINC001306180690 1068572029 /nfs/dbraw/zinc/57/20/29/1068572029.db2.gz NFKNRWMTXVYHRD-DEOSSOPVSA-N 2 1 451.663 3.791 20 30 JHEDMP CC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2CCC[NH+](CC(C)C)C2)CC[N@H+]1CCOC ZINC001306406541 1068876859 /nfs/dbraw/zinc/87/68/59/1068876859.db2.gz ZCSOXEABAUQIOZ-RSXGOPAZSA-N 2 1 493.700 3.732 20 30 JHEDMP CC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2CCC[N@H+](CC(C)C)C2)CC[NH+]1CCOC ZINC001306406541 1068876870 /nfs/dbraw/zinc/87/68/70/1068876870.db2.gz ZCSOXEABAUQIOZ-RSXGOPAZSA-N 2 1 493.700 3.732 20 30 JHEDMP CC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2CCC[N@@H+](CC(C)C)C2)CC[NH+]1CCOC ZINC001306406541 1068876878 /nfs/dbraw/zinc/87/68/78/1068876878.db2.gz ZCSOXEABAUQIOZ-RSXGOPAZSA-N 2 1 493.700 3.732 20 30 JHEDMP CC[NH+](CC)C1CCN(c2nnc(COc3ccc(C#N)cc3)n2CC[N@H+]2CCC[C@@H](C)C2)CC1 ZINC001313696092 1070961993 /nfs/dbraw/zinc/96/19/93/1070961993.db2.gz DRTCWVSYXIWXPK-JOCHJYFZSA-N 2 1 479.673 3.771 20 30 JHEDMP CC[N@H+]1C[C@H](C)N(c2nnc(-c3ccc(C#N)cc3)n2CC2(SC)CC[NH+](C)CC2)C[C@@H]1C ZINC001313860444 1071369730 /nfs/dbraw/zinc/36/97/30/1071369730.db2.gz KYIOVSIDCWZHEW-PMACEKPBSA-N 2 1 467.687 3.563 20 30 JHEDMP CC[N@H+]1C[C@@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[NH+](C)C2CCCC2)C[C@@H]1C ZINC001313875068 1071431205 /nfs/dbraw/zinc/43/12/05/1071431205.db2.gz KKNQYKMVODYJMA-LEWJYISDSA-N 2 1 465.646 3.522 20 30 JHEDMP CC[NH+]1C[C@@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[N@H+](C)C2CCCC2)C[C@@H]1C ZINC001313875068 1071431215 /nfs/dbraw/zinc/43/12/15/1071431215.db2.gz KKNQYKMVODYJMA-LEWJYISDSA-N 2 1 465.646 3.522 20 30 JHEDMP CC[NH+]1C[C@@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[N@@H+](C)C2CCCC2)C[C@@H]1C ZINC001313875068 1071431222 /nfs/dbraw/zinc/43/12/22/1071431222.db2.gz KKNQYKMVODYJMA-LEWJYISDSA-N 2 1 465.646 3.522 20 30 JHEDMP 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 1069882669 /nfs/dbraw/zinc/88/26/69/1069882669.db2.gz GDGSDJLSBKTRSB-OYUWMTPXSA-N 2 1 459.638 3.932 20 30 JHEDMP C=CCCn1cc(C[NH2+]CC2(NC(=O)OC(C)(C)C)CC[NH+](Cc3ccccc3)CC2)nn1 ZINC001308434768 1070375666 /nfs/dbraw/zinc/37/56/66/1070375666.db2.gz VPIHNXUBPVXWHS-UHFFFAOYSA-N 2 1 454.619 3.503 20 30 JHEDMP C[NH+](C)C1(Cn2c(CC(C)(C)C)nnc2N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)CCC1 ZINC001314660231 1070783827 /nfs/dbraw/zinc/78/38/27/1070783827.db2.gz SYUFCWGBNNSJDF-UHFFFAOYSA-N 2 1 463.674 3.935 20 30 JHEDMP CC[N@H+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2C[C@H](c2ccsc2)[NH+](C)C)C[C@H]1C ZINC001313942406 1071620281 /nfs/dbraw/zinc/62/02/81/1071620281.db2.gz IWKPILKLZGIRIY-AUSIDOKSSA-N 2 1 479.654 3.624 20 30 JHEDMP CCCC[N@H+](C)CCn1c(-c2ccc(C)o2)nnc1N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001306682976 1069415393 /nfs/dbraw/zinc/41/53/93/1069415393.db2.gz RVFURBNWQAEUIN-UHFFFAOYSA-N 2 1 461.614 3.772 20 30 JHEDMP CCCC[N@@H+](C)CCn1c(-c2ccc(C)o2)nnc1N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001306682976 1069415402 /nfs/dbraw/zinc/41/54/02/1069415402.db2.gz RVFURBNWQAEUIN-UHFFFAOYSA-N 2 1 461.614 3.772 20 30 JHEDMP CC[N@H+]1C[C@@H](C)N(c2nnc(-c3ccc(C#N)cc3)n2CC2(SC)CC[NH+](C)CC2)C[C@H]1C ZINC001313860447 1071370107 /nfs/dbraw/zinc/37/01/07/1071370107.db2.gz KYIOVSIDCWZHEW-WOJBJXKFSA-N 2 1 467.687 3.563 20 30 JHEDMP CC[N@H+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[NH+](C)C2CCCC2)C[C@@H]1C ZINC001313875071 1071431919 /nfs/dbraw/zinc/43/19/19/1071431919.db2.gz KKNQYKMVODYJMA-SFTDATJTSA-N 2 1 465.646 3.522 20 30 JHEDMP CC[NH+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[N@H+](C)C2CCCC2)C[C@@H]1C ZINC001313875071 1071431934 /nfs/dbraw/zinc/43/19/34/1071431934.db2.gz KKNQYKMVODYJMA-SFTDATJTSA-N 2 1 465.646 3.522 20 30 JHEDMP CC[NH+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[N@@H+](C)C2CCCC2)C[C@@H]1C ZINC001313875071 1071431946 /nfs/dbraw/zinc/43/19/46/1071431946.db2.gz KKNQYKMVODYJMA-SFTDATJTSA-N 2 1 465.646 3.522 20 30 JHEDMP CC[N@H+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[NH+](C)C2CCCC2)C[C@H]1C ZINC001313875070 1071432115 /nfs/dbraw/zinc/43/21/15/1071432115.db2.gz KKNQYKMVODYJMA-RTWAWAEBSA-N 2 1 465.646 3.522 20 30 JHEDMP CC[NH+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[N@H+](C)C2CCCC2)C[C@H]1C ZINC001313875070 1071432121 /nfs/dbraw/zinc/43/21/21/1071432121.db2.gz KKNQYKMVODYJMA-RTWAWAEBSA-N 2 1 465.646 3.522 20 30 JHEDMP CC[NH+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[N@@H+](C)C2CCCC2)C[C@H]1C ZINC001313875070 1071432125 /nfs/dbraw/zinc/43/21/25/1071432125.db2.gz KKNQYKMVODYJMA-RTWAWAEBSA-N 2 1 465.646 3.522 20 30 JHEDMP CCC[N@H+]1CC[C@H](Cn2c(N3CCC[NH+](Cc4ccc(C#N)cc4)CC3)nnc2C(C)(C)C)C1 ZINC001307047734 1069790618 /nfs/dbraw/zinc/79/06/18/1069790618.db2.gz ZARPXFJXKRBONQ-DEOSSOPVSA-N 2 1 463.674 3.891 20 30 JHEDMP CCC[NH+]1CC[C@H](Cn2c(N3CCC[N@H+](Cc4ccc(C#N)cc4)CC3)nnc2C(C)(C)C)C1 ZINC001307047734 1069790623 /nfs/dbraw/zinc/79/06/23/1069790623.db2.gz ZARPXFJXKRBONQ-DEOSSOPVSA-N 2 1 463.674 3.891 20 30 JHEDMP CCC[NH+]1CC[C@H](Cn2c(N3CCC[N@@H+](Cc4ccc(C#N)cc4)CC3)nnc2C(C)(C)C)C1 ZINC001307047734 1069790630 /nfs/dbraw/zinc/79/06/30/1069790630.db2.gz ZARPXFJXKRBONQ-DEOSSOPVSA-N 2 1 463.674 3.891 20 30 JHEDMP 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 1071448488 /nfs/dbraw/zinc/44/84/88/1071448488.db2.gz YIYBKEWRMSCKFF-GPXNEJASSA-N 2 1 479.673 3.768 20 30 JHEDMP CC[NH+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@H]2CCC[N@@H+](C(C)C)C2)C[C@H]1C ZINC001313879150 1071448490 /nfs/dbraw/zinc/44/84/90/1071448490.db2.gz YIYBKEWRMSCKFF-GPXNEJASSA-N 2 1 479.673 3.768 20 30 JHEDMP CC[NH+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@H]2CCC[N@H+](C(C)C)C2)C[C@H]1C ZINC001313879150 1071448492 /nfs/dbraw/zinc/44/84/92/1071448492.db2.gz YIYBKEWRMSCKFF-GPXNEJASSA-N 2 1 479.673 3.768 20 30 JHEDMP CCC[N@@H+](C)C[C@@H]1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H](c2ccco2)[NH+](C)C)C1 ZINC001306783378 1069582334 /nfs/dbraw/zinc/58/23/34/1069582334.db2.gz HCQCVCMUFGZVKX-GMAHTHKFSA-N 2 1 461.614 3.881 20 30 JHEDMP CCC[NH+]1CCC(Cn2c(COc3ccc(C#N)cc3)nnc2N2C[C@@H](C)[N@@H+](CC)C[C@@H]2C)CC1 ZINC001307043761 1069775239 /nfs/dbraw/zinc/77/52/39/1069775239.db2.gz APWQNPOMBBPINY-YADHBBJMSA-N 2 1 479.673 3.770 20 30 JHEDMP 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 1069883133 /nfs/dbraw/zinc/88/31/33/1069883133.db2.gz GDGSDJLSBKTRSB-KWXIBIRDSA-N 2 1 459.638 3.932 20 30 JHEDMP CC[NH+](CC)[C@H](C)Cn1c(Cc2ccncc2)nnc1N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC001313671527 1070900368 /nfs/dbraw/zinc/90/03/68/1070900368.db2.gz REEVIQACRJGBJQ-HSZRJFAPSA-N 2 1 486.668 3.578 20 30 JHEDMP CCC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2[NH+](C)CCCC2(C)C)CC[N@H+]1CCOC ZINC001306619523 1069303392 /nfs/dbraw/zinc/30/33/92/1069303392.db2.gz KZPKREAGGZVVGC-JWQCQUIFSA-N 2 1 493.700 3.874 20 30 JHEDMP CCC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2[N@H+](C)CCCC2(C)C)CC[NH+]1CCOC ZINC001306619523 1069303409 /nfs/dbraw/zinc/30/34/09/1069303409.db2.gz KZPKREAGGZVVGC-JWQCQUIFSA-N 2 1 493.700 3.874 20 30 JHEDMP CCC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2[N@@H+](C)CCCC2(C)C)CC[NH+]1CCOC ZINC001306619523 1069303421 /nfs/dbraw/zinc/30/34/21/1069303421.db2.gz KZPKREAGGZVVGC-JWQCQUIFSA-N 2 1 493.700 3.874 20 30 JHEDMP Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)C[NH+]2CCC3(CC[NH+](C)CC3)CC2)c1C#N ZINC001307988370 1070272335 /nfs/dbraw/zinc/27/23/35/1070272335.db2.gz MENLUMNOLXVCGW-UHFFFAOYSA-N 2 1 451.590 3.910 20 30 JHEDMP CC[NH+](CC)[C@H](C)Cn1c(-c2cccc(C#N)c2)nnc1N1CCC([NH+]2CCN(C(C)C)CC2)CC1 ZINC001313660444 1070865854 /nfs/dbraw/zinc/86/58/54/1070865854.db2.gz QLXVRRREVDIJQM-HSZRJFAPSA-N 2 1 492.716 3.542 20 30 JHEDMP 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 1071447600 /nfs/dbraw/zinc/44/76/00/1071447600.db2.gz YIYBKEWRMSCKFF-AOHZBQACSA-N 2 1 479.673 3.768 20 30 JHEDMP CC[NH+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H]2CCC[N@@H+](C(C)C)C2)C[C@H]1C ZINC001313879148 1071447605 /nfs/dbraw/zinc/44/76/05/1071447605.db2.gz YIYBKEWRMSCKFF-AOHZBQACSA-N 2 1 479.673 3.768 20 30 JHEDMP CC[NH+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H]2CCC[N@H+](C(C)C)C2)C[C@H]1C ZINC001313879148 1071447610 /nfs/dbraw/zinc/44/76/10/1071447610.db2.gz YIYBKEWRMSCKFF-AOHZBQACSA-N 2 1 479.673 3.768 20 30 JHEDMP CCCC[N@@H+](C)CCn1c(-c2cccn2C)nnc1N1CCC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001306684115 1069418630 /nfs/dbraw/zinc/41/86/30/1069418630.db2.gz IXWDZHCPDRHUPY-UHFFFAOYSA-N 2 1 474.657 3.599 20 30 JHEDMP CCCC[NH+](C)CCn1c(-c2cccn2C)nnc1N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC001306684115 1069418637 /nfs/dbraw/zinc/41/86/37/1069418637.db2.gz IXWDZHCPDRHUPY-UHFFFAOYSA-N 2 1 474.657 3.599 20 30 JHEDMP CCCC[NH+](C)CCn1c(-c2cccn2C)nnc1N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC001306684115 1069418640 /nfs/dbraw/zinc/41/86/40/1069418640.db2.gz IXWDZHCPDRHUPY-UHFFFAOYSA-N 2 1 474.657 3.599 20 30 JHEDMP CCOCc1nnc(N2CCC[NH+](Cc3ccc(C#N)cc3)CC2)n1CCC[N@@H+]1C[C@H](C)C[C@H](C)C1 ZINC001314378709 1070221858 /nfs/dbraw/zinc/22/18/58/1070221858.db2.gz OSWHRWNRSGAUIW-PSWAGMNNSA-N 2 1 493.700 3.767 20 30 JHEDMP CCOCc1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1CCC[NH+]1C[C@H](C)C[C@H](C)C1 ZINC001314378709 1070221867 /nfs/dbraw/zinc/22/18/67/1070221867.db2.gz OSWHRWNRSGAUIW-PSWAGMNNSA-N 2 1 493.700 3.767 20 30 JHEDMP CCOCc1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1CCC[NH+]1C[C@H](C)C[C@H](C)C1 ZINC001314378709 1070221871 /nfs/dbraw/zinc/22/18/71/1070221871.db2.gz OSWHRWNRSGAUIW-PSWAGMNNSA-N 2 1 493.700 3.767 20 30 JHEDMP CCC[N@@H+](C)C[C@H]1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H](c2ccco2)[NH+](C)C)C1 ZINC001306783371 1069582371 /nfs/dbraw/zinc/58/23/71/1069582371.db2.gz HCQCVCMUFGZVKX-FYYLOGMGSA-N 2 1 461.614 3.881 20 30 JHEDMP CC[NH+](CC)[C@H](C)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCC[N@H+](C2CCCC2)CC1 ZINC001313726775 1071035708 /nfs/dbraw/zinc/03/57/08/1071035708.db2.gz GMXKHYIUZPEZHK-JOCHJYFZSA-N 2 1 479.673 3.914 20 30 JHEDMP CC[N@H+]1CCCC[C@H]1Cn1c(COc2ccc(C#N)cc2)nnc1N1CCC[NH+](C(C)C)CC1 ZINC001313915816 1071551503 /nfs/dbraw/zinc/55/15/03/1071551503.db2.gz TUGBRPNSSULPHS-QHCPKHFHSA-N 2 1 465.646 3.524 20 30 JHEDMP CC[NH+]1CCCC[C@H]1Cn1c(COc2ccc(C#N)cc2)nnc1N1CCC[N@@H+](C(C)C)CC1 ZINC001313915816 1071551508 /nfs/dbraw/zinc/55/15/08/1071551508.db2.gz TUGBRPNSSULPHS-QHCPKHFHSA-N 2 1 465.646 3.524 20 30 JHEDMP CC[NH+]1CCCC[C@H]1Cn1c(COc2ccc(C#N)cc2)nnc1N1CCC[N@H+](C(C)C)CC1 ZINC001313915816 1071551514 /nfs/dbraw/zinc/55/15/14/1071551514.db2.gz TUGBRPNSSULPHS-QHCPKHFHSA-N 2 1 465.646 3.524 20 30 JHEDMP 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 1071448547 /nfs/dbraw/zinc/44/85/47/1071448547.db2.gz YIYBKEWRMSCKFF-FIXSFTCYSA-N 2 1 479.673 3.768 20 30 JHEDMP CC[NH+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@H]2CCC[N@@H+](C(C)C)C2)C[C@@H]1C ZINC001313879149 1071448554 /nfs/dbraw/zinc/44/85/54/1071448554.db2.gz YIYBKEWRMSCKFF-FIXSFTCYSA-N 2 1 479.673 3.768 20 30 JHEDMP CC[NH+]1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@H]2CCC[N@H+](C(C)C)C2)C[C@@H]1C ZINC001313879149 1071448555 /nfs/dbraw/zinc/44/85/55/1071448555.db2.gz YIYBKEWRMSCKFF-FIXSFTCYSA-N 2 1 479.673 3.768 20 30 JHEDMP CC[N@H+]1CCCC[C@@H]1Cn1c(COc2ccc(C#N)cc2)nnc1N1CCC[NH+](C(C)C)CC1 ZINC001313915815 1071551299 /nfs/dbraw/zinc/55/12/99/1071551299.db2.gz TUGBRPNSSULPHS-HSZRJFAPSA-N 2 1 465.646 3.524 20 30 JHEDMP CC[NH+]1CCCC[C@@H]1Cn1c(COc2ccc(C#N)cc2)nnc1N1CCC[N@@H+](C(C)C)CC1 ZINC001313915815 1071551315 /nfs/dbraw/zinc/55/13/15/1071551315.db2.gz TUGBRPNSSULPHS-HSZRJFAPSA-N 2 1 465.646 3.524 20 30 JHEDMP CC[NH+]1CCCC[C@@H]1Cn1c(COc2ccc(C#N)cc2)nnc1N1CCC[N@H+](C(C)C)CC1 ZINC001313915815 1071551329 /nfs/dbraw/zinc/55/13/29/1071551329.db2.gz TUGBRPNSSULPHS-HSZRJFAPSA-N 2 1 465.646 3.524 20 30 JHEDMP CC[NH+](CC)CCCn1c(-c2cccc(C)n2)nnc1N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001313715081 1071013768 /nfs/dbraw/zinc/01/37/68/1071013768.db2.gz CZWCBNIHQWGWMW-UHFFFAOYSA-N 2 1 472.641 3.574 20 30 JHEDMP CC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2CCC[NH+](CC(C)C)C2)CC[N@H+]1CCOC ZINC001306406540 1068877185 /nfs/dbraw/zinc/87/71/85/1068877185.db2.gz ZCSOXEABAUQIOZ-AZGAKELHSA-N 2 1 493.700 3.732 20 30 JHEDMP CC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2CCC[N@H+](CC(C)C)C2)CC[NH+]1CCOC ZINC001306406540 1068877195 /nfs/dbraw/zinc/87/71/95/1068877195.db2.gz ZCSOXEABAUQIOZ-AZGAKELHSA-N 2 1 493.700 3.732 20 30 JHEDMP CC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2CCC[N@@H+](CC(C)C)C2)CC[NH+]1CCOC ZINC001306406540 1068877202 /nfs/dbraw/zinc/87/72/02/1068877202.db2.gz ZCSOXEABAUQIOZ-AZGAKELHSA-N 2 1 493.700 3.732 20 30 JHEDMP Cc1ccc(N(CCC#N)C(=O)C[N@H+](C)CCC2CC[NH+](C3CCN(C)CC3)CC2)cc1C ZINC001307509136 1070025205 /nfs/dbraw/zinc/02/52/05/1070025205.db2.gz AGXOMTDPJVMAEO-UHFFFAOYSA-N 2 1 453.675 3.678 20 30 JHEDMP CCOCc1nnc(N2CCC[NH+](Cc3ccc(C#N)cc3)CC2)n1CC[N@H+]1CCCC[C@@H]1CC ZINC001314379402 1070222556 /nfs/dbraw/zinc/22/25/56/1070222556.db2.gz VCNKYNDKAAOOFS-VWLOTQADSA-N 2 1 479.673 3.663 20 30 JHEDMP CCOCc1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1CC[NH+]1CCCC[C@@H]1CC ZINC001314379402 1070222568 /nfs/dbraw/zinc/22/25/68/1070222568.db2.gz VCNKYNDKAAOOFS-VWLOTQADSA-N 2 1 479.673 3.663 20 30 JHEDMP CCOCc1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1CC[NH+]1CCCC[C@@H]1CC ZINC001314379402 1070222579 /nfs/dbraw/zinc/22/25/79/1070222579.db2.gz VCNKYNDKAAOOFS-VWLOTQADSA-N 2 1 479.673 3.663 20 30 JHEDMP CC[NH+](CC)CCCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](Cc2ccsc2)CC1 ZINC001313714748 1071013248 /nfs/dbraw/zinc/01/32/48/1071013248.db2.gz QBRSBTHEYKOTFY-UHFFFAOYSA-N 2 1 463.655 3.932 20 30 JHEDMP