smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1C[C@@H](C)N(c2nnc(-c3ccc(C#N)cc3)n2CC2(SC)CC[NH+](C)CC2)C[C@@H]1C ZINC001313860446 1071370260 /nfs/dbraw/zinc/37/02/60/1071370260.db2.gz KYIOVSIDCWZHEW-VQTJNVASSA-N 1 3 467.687 3.563 20 30 JHEDHO CCC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2[N@H+](C)CCCC2(C)C)CCN1CCOC ZINC001306619524 1069304650 /nfs/dbraw/zinc/30/46/50/1069304650.db2.gz KZPKREAGGZVVGC-LOSJGSFVSA-N 1 3 493.700 3.874 20 30 JHEDHO CCC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2[N@@H+](C)CCCC2(C)C)CCN1CCOC ZINC001306619524 1069304660 /nfs/dbraw/zinc/30/46/60/1069304660.db2.gz KZPKREAGGZVVGC-LOSJGSFVSA-N 1 3 493.700 3.874 20 30 JHEDHO CCC[N@@H+]1CC[C@@H](Cn2c(N3CCCN(Cc4ccc(C#N)cc4)CC3)nnc2C(C)(C)C)C1 ZINC001307047735 1069791334 /nfs/dbraw/zinc/79/13/34/1069791334.db2.gz ZARPXFJXKRBONQ-XMMPIXPASA-N 1 3 463.674 3.891 20 30 JHEDHO CCC[N@H+]1CC[C@@H](Cn2c(N3CCCN(Cc4ccc(C#N)cc4)CC3)nnc2C(C)(C)C)C1 ZINC001307047735 1069791337 /nfs/dbraw/zinc/79/13/37/1069791337.db2.gz ZARPXFJXKRBONQ-XMMPIXPASA-N 1 3 463.674 3.891 20 30 JHEDHO CCOCc1nnc(N2CCCN(Cc3ccc(C#N)cc3)CC2)n1CC[N@@H+]1CCCC[C@H]1CC ZINC001314379401 1070222741 /nfs/dbraw/zinc/22/27/41/1070222741.db2.gz VCNKYNDKAAOOFS-RUZDIDTESA-N 1 3 479.673 3.663 20 30 JHEDHO CCOCc1nnc(N2CCCN(Cc3ccc(C#N)cc3)CC2)n1CC[N@H+]1CCCC[C@H]1CC ZINC001314379401 1070222759 /nfs/dbraw/zinc/22/27/59/1070222759.db2.gz VCNKYNDKAAOOFS-RUZDIDTESA-N 1 3 479.673 3.663 20 30 JHEDHO CCN1CCN([C@@H]2CCN(c3nnc(-c4cccc(C#N)c4)n3CCC[NH+](C(C)C)C(C)C)C2)CC1 ZINC001313945344 1071626260 /nfs/dbraw/zinc/62/62/60/1071626260.db2.gz NIUZYQZSJOSWAN-AREMUKBSSA-N 1 3 492.716 3.542 20 30 JHEDHO CCc1nnc(N2CCCN(Cc3ccc(C#N)cc3)CC2)n1C[C@H](C(CC)CC)[NH+](C)C ZINC001306180691 1068572009 /nfs/dbraw/zinc/57/20/09/1068572009.db2.gz NFKNRWMTXVYHRD-XMMPIXPASA-N 1 3 451.663 3.791 20 30 JHEDHO CCN1C[C@H](C)N(c2nnc(-c3ccc(C#N)cc3)n2CC2(SC)CC[NH+](C)CC2)C[C@H]1C ZINC001313860445 1071369570 /nfs/dbraw/zinc/36/95/70/1071369570.db2.gz KYIOVSIDCWZHEW-UXHICEINSA-N 1 3 467.687 3.563 20 30 JHEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)N[C@@H]1CCC[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]21 ZINC001312356412 1069882872 /nfs/dbraw/zinc/88/28/72/1069882872.db2.gz GDGSDJLSBKTRSB-ZONZVBGPSA-N 1 3 459.638 3.932 20 30 JHEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)N[C@@H]1CCC[C@@H]2C[N@@H+](Cc3ccccc3)C[C@H]21 ZINC001312356412 1069882891 /nfs/dbraw/zinc/88/28/91/1069882891.db2.gz GDGSDJLSBKTRSB-ZONZVBGPSA-N 1 3 459.638 3.932 20 30 JHEDHO CC[NH+](CC)[C@@H](C)Cn1c(Cc2ccncc2)nnc1N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC001313671528 1070900111 /nfs/dbraw/zinc/90/01/11/1070900111.db2.gz REEVIQACRJGBJQ-QHCPKHFHSA-N 1 3 486.668 3.578 20 30 JHEDHO CCC[NH+]1CCC(Cn2c(COc3ccc(C#N)cc3)nnc2N2C[C@@H](C)N(CC)C[C@H]2C)CC1 ZINC001307043759 1069775090 /nfs/dbraw/zinc/77/50/90/1069775090.db2.gz APWQNPOMBBPINY-FGZHOGPDSA-N 1 3 479.673 3.770 20 30 JHEDHO CC[N@H+](CCn1c(N2CCCN(Cc3ccc(C#N)cc3)CC2)nnc1C(C)(C)C)C(C)C ZINC001313821288 1071281461 /nfs/dbraw/zinc/28/14/61/1071281461.db2.gz BYLGDWLDILALNX-UHFFFAOYSA-N 1 3 451.663 3.890 20 30 JHEDHO CC[N@@H+](CCn1c(N2CCCN(Cc3ccc(C#N)cc3)CC2)nnc1C(C)(C)C)C(C)C ZINC001313821288 1071281466 /nfs/dbraw/zinc/28/14/66/1071281466.db2.gz BYLGDWLDILALNX-UHFFFAOYSA-N 1 3 451.663 3.890 20 30 JHEDHO CCN1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H]2CCC[N@@H+](C(C)C)C2)C[C@@H]1C ZINC001313879151 1071448672 /nfs/dbraw/zinc/44/86/72/1071448672.db2.gz YIYBKEWRMSCKFF-WPFOTENUSA-N 1 3 479.673 3.768 20 30 JHEDHO CCN1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H]2CCC[N@H+](C(C)C)C2)C[C@@H]1C ZINC001313879151 1071448674 /nfs/dbraw/zinc/44/86/74/1071448674.db2.gz YIYBKEWRMSCKFF-WPFOTENUSA-N 1 3 479.673 3.768 20 30 JHEDHO CCC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2[N@H+](C)CCCC2(C)C)CCN1CCOC ZINC001306619522 1069303600 /nfs/dbraw/zinc/30/36/00/1069303600.db2.gz KZPKREAGGZVVGC-DQEYMECFSA-N 1 3 493.700 3.874 20 30 JHEDHO CCC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2[N@@H+](C)CCCC2(C)C)CCN1CCOC ZINC001306619522 1069303614 /nfs/dbraw/zinc/30/36/14/1069303614.db2.gz KZPKREAGGZVVGC-DQEYMECFSA-N 1 3 493.700 3.874 20 30 JHEDHO CCN1C[C@@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[N@H+](C)C2CCCC2)C[C@H]1C ZINC001313875069 1071431313 /nfs/dbraw/zinc/43/13/13/1071431313.db2.gz KKNQYKMVODYJMA-NHCUHLMSSA-N 1 3 465.646 3.522 20 30 JHEDHO CCN1C[C@@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[N@@H+](C)C2CCCC2)C[C@H]1C ZINC001313875069 1071431319 /nfs/dbraw/zinc/43/13/19/1071431319.db2.gz KKNQYKMVODYJMA-NHCUHLMSSA-N 1 3 465.646 3.522 20 30 JHEDHO C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3nccnc3C(C#N)C(=O)OC(C)(C)C)C[C@H]21 ZINC001165028286 721828162 /nfs/dbraw/zinc/82/81/62/721828162.db2.gz VCIFLIJBZDITIL-ZHHKINOHSA-N 1 3 462.598 3.557 20 30 JHEDHO C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3nccnc3C(C#N)C(=O)OC(C)(C)C)C[C@H]21 ZINC001165028286 721828163 /nfs/dbraw/zinc/82/81/63/721828163.db2.gz VCIFLIJBZDITIL-ZHHKINOHSA-N 1 3 462.598 3.557 20 30 JHEDHO CCC[NH+]1CCC(Cn2c(COc3ccc(C#N)cc3)nnc2N2C[C@H](C)N(CC)C[C@@H]2C)CC1 ZINC001307043760 1069775209 /nfs/dbraw/zinc/77/52/09/1069775209.db2.gz APWQNPOMBBPINY-VXKWHMMOSA-N 1 3 479.673 3.770 20 30 JHEDHO CCC[NH+]1CCC(Cn2c(COc3ccc(C#N)cc3)nnc2N2C[C@H](C)N(CC)C[C@H]2C)CC1 ZINC001307043758 1069775333 /nfs/dbraw/zinc/77/53/33/1069775333.db2.gz APWQNPOMBBPINY-FCHUYYIVSA-N 1 3 479.673 3.770 20 30 JHEDHO CC[NH+](CC)[C@H](C)Cn1c(Cc2cccnc2)nnc1N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC001313728440 1071039798 /nfs/dbraw/zinc/03/97/98/1071039798.db2.gz UOFOSRGYPXYKAX-HSZRJFAPSA-N 1 3 486.668 3.578 20 30 JHEDHO CC[N@H+](CCn1c(COc2ccc(C#N)cc2)nnc1N1CCN(C2CCCC2)CC1)C(C)C ZINC001313819599 1071274529 /nfs/dbraw/zinc/27/45/29/1071274529.db2.gz COCCYAQKDXKDTL-UHFFFAOYSA-N 1 3 465.646 3.524 20 30 JHEDHO CC[N@@H+](CCn1c(COc2ccc(C#N)cc2)nnc1N1CCN(C2CCCC2)CC1)C(C)C ZINC001313819599 1071274543 /nfs/dbraw/zinc/27/45/43/1071274543.db2.gz COCCYAQKDXKDTL-UHFFFAOYSA-N 1 3 465.646 3.524 20 30 JHEDHO CCC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2[N@H+](C)CCCC2(C)C)CCN1CCOC ZINC001306619525 1069304169 /nfs/dbraw/zinc/30/41/69/1069304169.db2.gz KZPKREAGGZVVGC-RPBOFIJWSA-N 1 3 493.700 3.874 20 30 JHEDHO CCC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2[N@@H+](C)CCCC2(C)C)CCN1CCOC ZINC001306619525 1069304187 /nfs/dbraw/zinc/30/41/87/1069304187.db2.gz KZPKREAGGZVVGC-RPBOFIJWSA-N 1 3 493.700 3.874 20 30 JHEDHO CCN1CCN([C@H]2CCN(c3nnc(-c4cccc(C#N)c4)n3CCC[NH+](C(C)C)C(C)C)C2)CC1 ZINC001313945345 1071626075 /nfs/dbraw/zinc/62/60/75/1071626075.db2.gz NIUZYQZSJOSWAN-SANMLTNESA-N 1 3 492.716 3.542 20 30 JHEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)N[C@@H]1CCC[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]21 ZINC001312356409 1069882997 /nfs/dbraw/zinc/88/29/97/1069882997.db2.gz GDGSDJLSBKTRSB-GMQQYTKMSA-N 1 3 459.638 3.932 20 30 JHEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)N[C@@H]1CCC[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]21 ZINC001312356409 1069883016 /nfs/dbraw/zinc/88/30/16/1069883016.db2.gz GDGSDJLSBKTRSB-GMQQYTKMSA-N 1 3 459.638 3.932 20 30 JHEDHO CCc1nnc(N2CCCN(Cc3ccc(C#N)cc3)CC2)n1C[C@@H](C(CC)CC)[NH+](C)C ZINC001306180690 1068572036 /nfs/dbraw/zinc/57/20/36/1068572036.db2.gz NFKNRWMTXVYHRD-DEOSSOPVSA-N 1 3 451.663 3.791 20 30 JHEDHO CCN1C[C@H](C)N(c2nnc(-c3ccc(C#N)cc3)n2CC2(SC)CC[NH+](C)CC2)C[C@@H]1C ZINC001313860444 1071369736 /nfs/dbraw/zinc/36/97/36/1071369736.db2.gz KYIOVSIDCWZHEW-PMACEKPBSA-N 1 3 467.687 3.563 20 30 JHEDHO CCN1C[C@@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[N@H+](C)C2CCCC2)C[C@@H]1C ZINC001313875068 1071431226 /nfs/dbraw/zinc/43/12/26/1071431226.db2.gz KKNQYKMVODYJMA-LEWJYISDSA-N 1 3 465.646 3.522 20 30 JHEDHO CCN1C[C@@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[N@@H+](C)C2CCCC2)C[C@@H]1C ZINC001313875068 1071431235 /nfs/dbraw/zinc/43/12/35/1071431235.db2.gz KKNQYKMVODYJMA-LEWJYISDSA-N 1 3 465.646 3.522 20 30 JHEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)N[C@@H]1CCC[C@H]2C[N@H+](Cc3ccccc3)C[C@H]21 ZINC001312356411 1069882684 /nfs/dbraw/zinc/88/26/84/1069882684.db2.gz GDGSDJLSBKTRSB-OYUWMTPXSA-N 1 3 459.638 3.932 20 30 JHEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)N[C@@H]1CCC[C@H]2C[N@@H+](Cc3ccccc3)C[C@H]21 ZINC001312356411 1069882700 /nfs/dbraw/zinc/88/27/00/1069882700.db2.gz GDGSDJLSBKTRSB-OYUWMTPXSA-N 1 3 459.638 3.932 20 30 JHEDHO C[NH+](C)C1(Cn2c(CC(C)(C)C)nnc2N2CCCN(Cc3ccc(C#N)cc3)CC2)CCC1 ZINC001314660231 1070783841 /nfs/dbraw/zinc/78/38/41/1070783841.db2.gz SYUFCWGBNNSJDF-UHFFFAOYSA-N 1 3 463.674 3.935 20 30 JHEDHO C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3nccnc3C(C#N)C(=O)OC(C)(C)C)C[C@@H]21 ZINC001165028284 721827953 /nfs/dbraw/zinc/82/79/53/721827953.db2.gz VCIFLIJBZDITIL-RYFAJOAYSA-N 1 3 462.598 3.557 20 30 JHEDHO C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3nccnc3C(C#N)C(=O)OC(C)(C)C)C[C@@H]21 ZINC001165028284 721827956 /nfs/dbraw/zinc/82/79/56/721827956.db2.gz VCIFLIJBZDITIL-RYFAJOAYSA-N 1 3 462.598 3.557 20 30 JHEDHO C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3nccnc3C(C#N)C(=O)OC(C)(C)C)C[C@H]21 ZINC001165028278 721828279 /nfs/dbraw/zinc/82/82/79/721828279.db2.gz VCIFLIJBZDITIL-FVTFTPSCSA-N 1 3 462.598 3.557 20 30 JHEDHO C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3nccnc3C(C#N)C(=O)OC(C)(C)C)C[C@H]21 ZINC001165028278 721828282 /nfs/dbraw/zinc/82/82/82/721828282.db2.gz VCIFLIJBZDITIL-FVTFTPSCSA-N 1 3 462.598 3.557 20 30 JHEDHO CCN1C[C@@H](C)N(c2nnc(-c3ccc(C#N)cc3)n2CC2(SC)CC[NH+](C)CC2)C[C@H]1C ZINC001313860447 1071370119 /nfs/dbraw/zinc/37/01/19/1071370119.db2.gz KYIOVSIDCWZHEW-WOJBJXKFSA-N 1 3 467.687 3.563 20 30 JHEDHO CCN1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[N@H+](C)C2CCCC2)C[C@@H]1C ZINC001313875071 1071431955 /nfs/dbraw/zinc/43/19/55/1071431955.db2.gz KKNQYKMVODYJMA-SFTDATJTSA-N 1 3 465.646 3.522 20 30 JHEDHO CCN1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[N@@H+](C)C2CCCC2)C[C@@H]1C ZINC001313875071 1071431959 /nfs/dbraw/zinc/43/19/59/1071431959.db2.gz KKNQYKMVODYJMA-SFTDATJTSA-N 1 3 465.646 3.522 20 30 JHEDHO CCN1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[N@H+](C)C2CCCC2)C[C@H]1C ZINC001313875070 1071432130 /nfs/dbraw/zinc/43/21/30/1071432130.db2.gz KKNQYKMVODYJMA-RTWAWAEBSA-N 1 3 465.646 3.522 20 30 JHEDHO CCN1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2CC[N@@H+](C)C2CCCC2)C[C@H]1C ZINC001313875070 1071432137 /nfs/dbraw/zinc/43/21/37/1071432137.db2.gz KKNQYKMVODYJMA-RTWAWAEBSA-N 1 3 465.646 3.522 20 30 JHEDHO CCC[N@@H+]1CC[C@H](Cn2c(N3CCCN(Cc4ccc(C#N)cc4)CC3)nnc2C(C)(C)C)C1 ZINC001307047734 1069790638 /nfs/dbraw/zinc/79/06/38/1069790638.db2.gz ZARPXFJXKRBONQ-DEOSSOPVSA-N 1 3 463.674 3.891 20 30 JHEDHO CCC[N@H+]1CC[C@H](Cn2c(N3CCCN(Cc4ccc(C#N)cc4)CC3)nnc2C(C)(C)C)C1 ZINC001307047734 1069790647 /nfs/dbraw/zinc/79/06/47/1069790647.db2.gz ZARPXFJXKRBONQ-DEOSSOPVSA-N 1 3 463.674 3.891 20 30 JHEDHO CCN1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@H]2CCC[N@@H+](C(C)C)C2)C[C@H]1C ZINC001313879150 1071448498 /nfs/dbraw/zinc/44/84/98/1071448498.db2.gz YIYBKEWRMSCKFF-GPXNEJASSA-N 1 3 479.673 3.768 20 30 JHEDHO CCN1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@H]2CCC[N@H+](C(C)C)C2)C[C@H]1C ZINC001313879150 1071448500 /nfs/dbraw/zinc/44/85/00/1071448500.db2.gz YIYBKEWRMSCKFF-GPXNEJASSA-N 1 3 479.673 3.768 20 30 JHEDHO CCC[NH+]1CCC(Cn2c(COc3ccc(C#N)cc3)nnc2N2C[C@@H](C)N(CC)C[C@@H]2C)CC1 ZINC001307043761 1069775247 /nfs/dbraw/zinc/77/52/47/1069775247.db2.gz APWQNPOMBBPINY-YADHBBJMSA-N 1 3 479.673 3.770 20 30 JHEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)N[C@@H]1CCC[C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]21 ZINC001312356410 1069883153 /nfs/dbraw/zinc/88/31/53/1069883153.db2.gz GDGSDJLSBKTRSB-KWXIBIRDSA-N 1 3 459.638 3.932 20 30 JHEDHO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)N[C@@H]1CCC[C@@H]2C[N@@H+](Cc3ccccc3)C[C@@H]21 ZINC001312356410 1069883179 /nfs/dbraw/zinc/88/31/79/1069883179.db2.gz GDGSDJLSBKTRSB-KWXIBIRDSA-N 1 3 459.638 3.932 20 30 JHEDHO CC[NH+](CC)[C@H](C)Cn1c(Cc2ccncc2)nnc1N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC001313671527 1070900376 /nfs/dbraw/zinc/90/03/76/1070900376.db2.gz REEVIQACRJGBJQ-HSZRJFAPSA-N 1 3 486.668 3.578 20 30 JHEDHO CCC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2[N@H+](C)CCCC2(C)C)CCN1CCOC ZINC001306619523 1069303434 /nfs/dbraw/zinc/30/34/34/1069303434.db2.gz KZPKREAGGZVVGC-JWQCQUIFSA-N 1 3 493.700 3.874 20 30 JHEDHO CCC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2[N@@H+](C)CCCC2(C)C)CCN1CCOC ZINC001306619523 1069303447 /nfs/dbraw/zinc/30/34/47/1069303447.db2.gz KZPKREAGGZVVGC-JWQCQUIFSA-N 1 3 493.700 3.874 20 30 JHEDHO CCN1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H]2CCC[N@@H+](C(C)C)C2)C[C@H]1C ZINC001313879148 1071447613 /nfs/dbraw/zinc/44/76/13/1071447613.db2.gz YIYBKEWRMSCKFF-AOHZBQACSA-N 1 3 479.673 3.768 20 30 JHEDHO CCN1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H]2CCC[N@H+](C(C)C)C2)C[C@H]1C ZINC001313879148 1071447617 /nfs/dbraw/zinc/44/76/17/1071447617.db2.gz YIYBKEWRMSCKFF-AOHZBQACSA-N 1 3 479.673 3.768 20 30 JHEDHO CCCC[N@H+](C)CCn1c(-c2cccn2C)nnc1N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC001306684115 1069418646 /nfs/dbraw/zinc/41/86/46/1069418646.db2.gz IXWDZHCPDRHUPY-UHFFFAOYSA-N 1 3 474.657 3.599 20 30 JHEDHO CCCC[N@@H+](C)CCn1c(-c2cccn2C)nnc1N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC001306684115 1069418651 /nfs/dbraw/zinc/41/86/51/1069418651.db2.gz IXWDZHCPDRHUPY-UHFFFAOYSA-N 1 3 474.657 3.599 20 30 JHEDHO CCN1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@H]2CCC[N@@H+](C(C)C)C2)C[C@@H]1C ZINC001313879149 1071448561 /nfs/dbraw/zinc/44/85/61/1071448561.db2.gz YIYBKEWRMSCKFF-FIXSFTCYSA-N 1 3 479.673 3.768 20 30 JHEDHO CCN1C[C@H](C)N(c2nnc(COc3ccc(C#N)cc3)n2C[C@H]2CCC[N@H+](C(C)C)C2)C[C@@H]1C ZINC001313879149 1071448565 /nfs/dbraw/zinc/44/85/65/1071448565.db2.gz YIYBKEWRMSCKFF-FIXSFTCYSA-N 1 3 479.673 3.768 20 30 JHEDHO C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3nccnc3C(C#N)C(=O)OC(C)(C)C)C[C@@H]21 ZINC001165028282 721828178 /nfs/dbraw/zinc/82/81/78/721828178.db2.gz VCIFLIJBZDITIL-PSWRPDDJSA-N 1 3 462.598 3.557 20 30 JHEDHO C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3nccnc3C(C#N)C(=O)OC(C)(C)C)C[C@@H]21 ZINC001165028282 721828179 /nfs/dbraw/zinc/82/81/79/721828179.db2.gz VCIFLIJBZDITIL-PSWRPDDJSA-N 1 3 462.598 3.557 20 30 JHEDHO CCOCc1nnc(N2CCCN(Cc3ccc(C#N)cc3)CC2)n1CC[N@@H+]1CCCC[C@@H]1CC ZINC001314379402 1070222591 /nfs/dbraw/zinc/22/25/91/1070222591.db2.gz VCNKYNDKAAOOFS-VWLOTQADSA-N 1 3 479.673 3.663 20 30 JHEDHO CCOCc1nnc(N2CCCN(Cc3ccc(C#N)cc3)CC2)n1CC[N@H+]1CCCC[C@@H]1CC ZINC001314379402 1070222604 /nfs/dbraw/zinc/22/26/04/1070222604.db2.gz VCNKYNDKAAOOFS-VWLOTQADSA-N 1 3 479.673 3.663 20 30 JHEDHO