smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=[NH+][C@H]2c1ccccc1[N+](=O)[O-] ZINC000016790326 556642728 /nfs/dbraw/zinc/64/27/28/556642728.db2.gz LZHCOFPHRMMRJY-FQEVSTJZSA-N 1 2 447.520 4.960 40 30 IJEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCc2c[nH]c3ccc(C)cc23)CC1 ZINC000012116510 519267839 /nfs/dbraw/zinc/26/78/39/519267839.db2.gz BABQDCFCHWWTMW-UHFFFAOYSA-N 1 2 441.579 4.587 40 30 IJEBLO Cc1ccc2nc3c(cc2c1)CN(Cc1ccc2c(c1)OCO2)/C(=[NH+]\C[C@@H]1CCCO1)S3 ZINC000013511088 526256862 /nfs/dbraw/zinc/25/68/62/526256862.db2.gz BAVXGMCXYFSJIY-QTJUSOIVSA-N 1 2 447.560 4.915 40 30 IJEBLO COc1ccc(N=C2S/C(=C\c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)N2C)cc1 ZINC000408961912 556901144 /nfs/dbraw/zinc/90/11/44/556901144.db2.gz VMHUHYGFLMMHLK-HNYZTYFESA-N 1 2 432.549 4.786 40 30 IJEBLO [NH2+]=C(NOC(=O)NC(Cl)=C(Cl)Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000004277454 555981782 /nfs/dbraw/zinc/98/17/82/555981782.db2.gz ZHZVXZUMWRUFRR-UHFFFAOYSA-N 1 2 444.546 4.914 40 30 IJEBLO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1/C=C/c1ccccc1)c1ccc(Cl)cc1 ZINC000000864367 556724006 /nfs/dbraw/zinc/72/40/06/556724006.db2.gz YFMILHBHIZZQCC-SQEWALACSA-N 1 2 447.922 4.546 40 30 IJEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@@H+]2Cc2cnn(C3CCCC3)c2)n1 ZINC000585293732 568632959 /nfs/dbraw/zinc/63/29/59/568632959.db2.gz LJIUNQHXLXBHTM-DEOSSOPVSA-N 1 2 442.571 4.834 40 30 IJEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@H+]2Cc2cnn(C3CCCC3)c2)n1 ZINC000585293732 568632961 /nfs/dbraw/zinc/63/29/61/568632961.db2.gz LJIUNQHXLXBHTM-DEOSSOPVSA-N 1 2 442.571 4.834 40 30 IJEBLO C=CCc1cc(C[N@H+]2[C@@H]3CC[C@H]2Cc2c3cnc3cc(C)nn32)cc(OCC)c1OCC ZINC000019531825 568854806 /nfs/dbraw/zinc/85/48/06/568854806.db2.gz RQAXOGNVZCMPJB-RBBKRZOGSA-N 1 2 432.568 4.825 40 30 IJEBLO C=CCc1cc(C[N@@H+]2[C@@H]3CC[C@H]2Cc2c3cnc3cc(C)nn32)cc(OCC)c1OCC ZINC000019531825 568854807 /nfs/dbraw/zinc/85/48/07/568854807.db2.gz RQAXOGNVZCMPJB-RBBKRZOGSA-N 1 2 432.568 4.825 40 30 IJEBLO COc1ccc(-c2cc(SCC[NH+]3CCOCC3)c(C#N)c(-c3ccccc3)n2)cc1 ZINC000020459427 523115972 /nfs/dbraw/zinc/11/59/72/523115972.db2.gz XBWAAVXVDSDCKR-UHFFFAOYSA-N 1 2 431.561 4.720 40 30 IJEBLO C=CCn1c2nn(C[NH2+][C@H](c3cccs3)C(C)(C)C)c(=S)n2c2ccccc2c1=O ZINC000040155524 519273130 /nfs/dbraw/zinc/27/31/30/519273130.db2.gz KCRPFTQJROFQQL-GOSISDBHSA-N 1 2 439.610 4.762 40 30 IJEBLO c1ccc(C/[NH+]=C2\Sc3nc4cc5c(cc4cc3CN2C[C@H]2CCCO2)OCO5)cc1 ZINC000013511124 526462350 /nfs/dbraw/zinc/46/23/50/526462350.db2.gz YJLBDOISCUTFFU-KRXRYSOXSA-N 1 2 433.533 4.606 40 30 IJEBLO CN(C)c1ccc(C=[NH+]Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br ZINC000409108225 556959646 /nfs/dbraw/zinc/95/96/46/556959646.db2.gz SMNIDYIHMHLILK-ZVBGSRNCSA-N 1 2 431.212 4.888 40 30 IJEBLO C=CCOC(=O)CCC(=O)[C@H]1CC(C)(C)[C@@H]1CCc1c[nH]c(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000585293287 557231614 /nfs/dbraw/zinc/23/16/14/557231614.db2.gz DWSWWFNGTWYHQD-VQTJNVASSA-N 1 2 439.512 4.658 40 30 IJEBLO CCCCn1cc(C[N@@H+]2CCCC[C@@H]2c2csc(Nc3ccc(C#N)nc3)n2)c(C)n1 ZINC000585295073 569583828 /nfs/dbraw/zinc/58/38/28/569583828.db2.gz ZCCZDKFRAZEPGN-JOCHJYFZSA-N 1 2 435.601 5.186 40 30 IJEBLO CCCCn1cc(C[N@H+]2CCCC[C@@H]2c2csc(Nc3ccc(C#N)nc3)n2)c(C)n1 ZINC000585295073 569583829 /nfs/dbraw/zinc/58/38/29/569583829.db2.gz ZCCZDKFRAZEPGN-JOCHJYFZSA-N 1 2 435.601 5.186 40 30 IJEBLO CC(C)(C)c1nnc(NC(=O)C[N@@H+]2CCC[C@@H](c3ccc(-c4ccccn4)cn3)C2)s1 ZINC000019688686 556843404 /nfs/dbraw/zinc/84/34/04/556843404.db2.gz MVNGRXHEHXNLGZ-QGZVFWFLSA-N 1 2 436.585 4.760 40 30 IJEBLO CC(C)(C)c1nnc(NC(=O)C[N@H+]2CCC[C@@H](c3ccc(-c4ccccn4)cn3)C2)s1 ZINC000019688686 556843406 /nfs/dbraw/zinc/84/34/06/556843406.db2.gz MVNGRXHEHXNLGZ-QGZVFWFLSA-N 1 2 436.585 4.760 40 30 IJEBLO CCCCc1[nH]c(CN2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c[nH+]1 ZINC000585295001 568632673 /nfs/dbraw/zinc/63/26/73/568632673.db2.gz XURSCOATUPRUAO-JOCHJYFZSA-N 1 2 430.560 4.588 40 30 IJEBLO CCCCc1[nH]cc(CN2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)[nH+]1 ZINC000585295001 568632674 /nfs/dbraw/zinc/63/26/74/568632674.db2.gz XURSCOATUPRUAO-JOCHJYFZSA-N 1 2 430.560 4.588 40 30 IJEBLO CN(C)c1ccc(N=C2S/C(=C\c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)N2C)cc1 ZINC000408962583 556901625 /nfs/dbraw/zinc/90/16/25/556901625.db2.gz ZNFHPZRZLSPWHW-CMEWOCMCSA-N 1 2 445.592 4.843 40 30 IJEBLO COCC/[NH+]=C1\Sc2nc3c(cc2CN1C1CCCCC1)c(C)nn3-c1ccccc1 ZINC000257250512 568688790 /nfs/dbraw/zinc/68/87/90/568688790.db2.gz JMVQXXWFJLKABK-IZHYLOQSSA-N 1 2 435.597 4.972 40 30 IJEBLO C=CCn1c2nn(C[NH2+][C@@H](c3cccs3)C(C)(C)C)c(=S)n2c2ccccc2c1=O ZINC000040155525 519274106 /nfs/dbraw/zinc/27/41/06/519274106.db2.gz KCRPFTQJROFQQL-SFHVURJKSA-N 1 2 439.610 4.762 40 30 IJEBLO c1ccc(CN2Cc3cc4cc5c(cc4nc3S/C2=[NH+]\C[C@@H]2CCCO2)OCO5)cc1 ZINC000013511118 526471949 /nfs/dbraw/zinc/47/19/49/526471949.db2.gz LRJZXFGFHYSUOB-LYEHZDMLSA-N 1 2 433.533 4.606 40 30 IJEBLO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1/C=C/c1ccccc1)c1ccc(Cl)cc1 ZINC000006446338 556833475 /nfs/dbraw/zinc/83/34/75/556833475.db2.gz YFMILHBHIZZQCC-JYNAJPCDSA-N 1 2 447.922 4.546 40 30 IJEBLO COc1cc(N2CCCC2)c(OC)cc1C=[NH+]Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409108465 556959963 /nfs/dbraw/zinc/95/99/63/556959963.db2.gz UGVBPIIKSJFTOM-MSXFZWOLSA-N 1 2 438.406 4.677 40 30 IJEBLO Cc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(C)CC3)C2=O)cc1Br ZINC000100153271 557111287 /nfs/dbraw/zinc/11/12/87/557111287.db2.gz HDQQRASRYKBOES-FLFQWRMESA-N 1 2 426.358 4.914 40 30 IJEBLO CCOCCC/[NH+]=C1\Sc2nc3cc4c(cc3cc2CN1Cc1ccccc1)OCO4 ZINC000013511122 521678499 /nfs/dbraw/zinc/67/84/99/521678499.db2.gz JNJPMCXNZSRZNV-IZHYLOQSSA-N 1 2 435.549 4.854 40 30 IJEBLO COCCN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1ccccc1 ZINC000408959553 556899568 /nfs/dbraw/zinc/89/95/68/556899568.db2.gz AWAXQCLDLVWGSI-YJMOJNCUSA-N 1 2 446.576 4.794 40 30 IJEBLO C=CC/[NH+]=C/C1=C(Sc2ccccc2)C2=C(CC1)[C@H](C(=O)OCC)[C@@H](NC(C)=O)S2 ZINC000009943252 556318922 /nfs/dbraw/zinc/31/89/22/556318922.db2.gz YHDZICAALBNHPU-RXGUQILOSA-N 1 2 442.606 4.726 40 30 IJEBLO CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=[NH+][C@@H]2c1ccccc1[N+](=O)[O-] ZINC000016790324 556642791 /nfs/dbraw/zinc/64/27/91/556642791.db2.gz LZHCOFPHRMMRJY-HXUWFJFHSA-N 1 2 447.520 4.960 40 30 IJEBLO COCC/[NH+]=C1\Sc2nc3cc4c(cc3cc2CN1Cc1ccc(Cl)cc1)OCO4 ZINC000013511176 522827808 /nfs/dbraw/zinc/82/78/08/522827808.db2.gz USQBDTUZTDYUIN-GYHWCHFESA-N 1 2 441.940 4.727 40 30 IJEBLO C=CC/[NH+]=C/C1=C(Sc2ccccc2)C2=C(CC1)[C@@H](C(=O)OCC)[C@H](NC(C)=O)S2 ZINC000101193813 557284698 /nfs/dbraw/zinc/28/46/98/557284698.db2.gz YHDZICAALBNHPU-CYGKLBIGSA-N 1 2 442.606 4.726 40 30 IJEBLO Cc1nn(-c2ccccc2)c(Cl)c1/C=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000025326337 568653398 /nfs/dbraw/zinc/65/33/98/568653398.db2.gz JJGLOMUVUBWRBN-MFKUBSTISA-N 1 2 428.367 4.639 40 30 IJEBLO O=C(Nc1ccc(Cn2cc[nH+]c2)cc1)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1 ZINC000257316690 568922159 /nfs/dbraw/zinc/92/21/59/568922159.db2.gz VGOPGCVNXVADHC-UHFFFAOYSA-N 1 2 443.510 4.769 40 30 IJEBLO c1ccc(CN2Cc3cc4cc5c(cc4nc3S/C2=[NH+]\C[C@H]2CCCO2)OCO5)cc1 ZINC000013511116 526472062 /nfs/dbraw/zinc/47/20/62/526472062.db2.gz LRJZXFGFHYSUOB-KRXRYSOXSA-N 1 2 433.533 4.606 40 30 IJEBLO CCCCn1cc(C[N@@H+]2CCCC[C@H]2c2csc(Nc3ccc(C#N)nc3)n2)c(C)n1 ZINC000585295074 569583786 /nfs/dbraw/zinc/58/37/86/569583786.db2.gz ZCCZDKFRAZEPGN-QFIPXVFZSA-N 1 2 435.601 5.186 40 30 IJEBLO CCCCn1cc(C[N@H+]2CCCC[C@H]2c2csc(Nc3ccc(C#N)nc3)n2)c(C)n1 ZINC000585295074 569583787 /nfs/dbraw/zinc/58/37/87/569583787.db2.gz ZCCZDKFRAZEPGN-QFIPXVFZSA-N 1 2 435.601 5.186 40 30 IJEBLO N#Cc1ccc([C@@H](c2nnnn2C2CCCC2)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000004968308 557416501 /nfs/dbraw/zinc/41/65/01/557416501.db2.gz RLRWNJQOIRCHKJ-VWLOTQADSA-N 1 2 426.568 4.704 40 30 IJEBLO N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)cc1)CC[N@@H+](Cc1ccccc1)C2 ZINC000016479893 568909414 /nfs/dbraw/zinc/90/94/14/568909414.db2.gz UGKFTQHSWVDUAC-UHFFFAOYSA-N 1 2 448.979 4.896 40 30 IJEBLO N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)cc1)CC[N@H+](Cc1ccccc1)C2 ZINC000016479893 568909415 /nfs/dbraw/zinc/90/94/15/568909415.db2.gz UGKFTQHSWVDUAC-UHFFFAOYSA-N 1 2 448.979 4.896 40 30 IJEBLO c1ccc(C/[NH+]=C2\Sc3nc4cc5c(cc4cc3CN2C[C@@H]2CCCO2)OCO5)cc1 ZINC000013511128 526461848 /nfs/dbraw/zinc/46/18/48/526461848.db2.gz YJLBDOISCUTFFU-LYEHZDMLSA-N 1 2 433.533 4.606 40 30 IJEBLO Cc1ccc2nc3c(cc2c1)CN(Cc1ccc2c(c1)OCO2)/C(=[NH+]\C[C@H]1CCCO1)S3 ZINC000013511091 526256921 /nfs/dbraw/zinc/25/69/21/526256921.db2.gz BAVXGMCXYFSJIY-RMBMZXQHSA-N 1 2 447.560 4.915 40 30 IJEBLO N#CC(C#N)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@@H](c3ccccc3)[C@H]3CCCC[C@@]31[NH+]=2 ZINC000059808021 556508496 /nfs/dbraw/zinc/50/84/96/556508496.db2.gz OTRFRNNIWWWYJW-MWSYKCOMSA-N 1 2 440.550 4.539 40 30 IJEBLO C=CC/[NH+]=C/C1=C(Sc2ccccc2)C2=C(CC1)[C@@H](C(=O)OCC)[C@@H](NC(C)=O)S2 ZINC000009943254 556318910 /nfs/dbraw/zinc/31/89/10/556318910.db2.gz YHDZICAALBNHPU-MWQAXTTASA-N 1 2 442.606 4.726 40 30 IJEBLO COc1ccc2[nH]c(C[N@@H+]3CCC[C@H]3c3csc(Nc4cc(C#N)ccn4)n3)cc2c1 ZINC000585295176 568632701 /nfs/dbraw/zinc/63/27/01/568632701.db2.gz OLIMPXZJDSQDLR-NRFANRHFSA-N 1 2 430.537 4.980 40 30 IJEBLO COc1ccc2[nH]c(C[N@H+]3CCC[C@H]3c3csc(Nc4cc(C#N)ccn4)n3)cc2c1 ZINC000585295176 568632702 /nfs/dbraw/zinc/63/27/02/568632702.db2.gz OLIMPXZJDSQDLR-NRFANRHFSA-N 1 2 430.537 4.980 40 30 IJEBLO COc1ccc2[nH]c(C[N@H+]3CCC[C@@H]3c3csc(Nc4cc(C#N)ccn4)n3)cc2c1 ZINC000585295177 568633544 /nfs/dbraw/zinc/63/35/44/568633544.db2.gz OLIMPXZJDSQDLR-OAQYLSRUSA-N 1 2 430.537 4.980 40 30 IJEBLO C=CC/[NH+]=C/C1=C(Sc2ccccc2)C2=C(CC1)[C@H](C(=O)OCC)[C@H](NC(C)=O)S2 ZINC000101193811 557284653 /nfs/dbraw/zinc/28/46/53/557284653.db2.gz YHDZICAALBNHPU-ADILIXOZSA-N 1 2 442.606 4.726 40 30 IJEBLO CCCCc1[nH]c(CN2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c[nH+]1 ZINC000585295004 568633585 /nfs/dbraw/zinc/63/35/85/568633585.db2.gz XURSCOATUPRUAO-QFIPXVFZSA-N 1 2 430.560 4.588 40 30 IJEBLO CCCCc1[nH]cc(CN2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)[nH+]1 ZINC000585295004 568633586 /nfs/dbraw/zinc/63/35/86/568633586.db2.gz XURSCOATUPRUAO-QFIPXVFZSA-N 1 2 430.560 4.588 40 30 IJEBLO N#CC(C#N)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@@H](c3ccccc3)[C@H]3CCCC[C@]31[NH+]=2 ZINC000059808014 556508476 /nfs/dbraw/zinc/50/84/76/556508476.db2.gz OTRFRNNIWWWYJW-LUXHBGHRSA-N 1 2 440.550 4.539 40 30 IJEBLO CCOc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3ccc([NH+](C)C)cc3)S2)cc1 ZINC000408953042 556898709 /nfs/dbraw/zinc/89/87/09/556898709.db2.gz OBYCODKHIAQTHX-CJLVFECKSA-N 1 2 432.549 4.834 40 30 IJEBLO CN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1ccc2c(c1)OCO2 ZINC000408961046 556900646 /nfs/dbraw/zinc/90/06/46/556900646.db2.gz QISLGSIXRDMXQQ-OJVQYLDISA-N 1 2 446.532 4.506 40 30 IJEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@@H+]2Cc2cnn(C3CCCC3)c2)n1 ZINC000585293733 568632649 /nfs/dbraw/zinc/63/26/49/568632649.db2.gz LJIUNQHXLXBHTM-XMMPIXPASA-N 1 2 442.571 4.834 40 30 IJEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@H+]2Cc2cnn(C3CCCC3)c2)n1 ZINC000585293733 568632650 /nfs/dbraw/zinc/63/26/50/568632650.db2.gz LJIUNQHXLXBHTM-XMMPIXPASA-N 1 2 442.571 4.834 40 30 IJEBLO Cc1cc2c(cc1C[N@@H+]1CCCC[C@H]1c1csc(Nc3cc(C#N)ccn3)n1)OCO2 ZINC000585293879 568632936 /nfs/dbraw/zinc/63/29/36/568632936.db2.gz BLWWFUBRADDOAG-IBGZPJMESA-N 1 2 433.537 4.918 40 30 IJEBLO Cc1cc2c(cc1C[N@H+]1CCCC[C@H]1c1csc(Nc3cc(C#N)ccn3)n1)OCO2 ZINC000585293879 568632937 /nfs/dbraw/zinc/63/29/37/568632937.db2.gz BLWWFUBRADDOAG-IBGZPJMESA-N 1 2 433.537 4.918 40 30 IJEBLO COCC/[NH+]=C1/Sc2nc3cc(C)cc(C)c3cc2CN1Cc1ccc2c(c1)OCO2 ZINC000012880014 522828003 /nfs/dbraw/zinc/82/80/03/522828003.db2.gz PDQFNCBJIYSXLX-OCOZRVBESA-N 1 2 435.549 4.691 40 30 IJEBLO Cc1nc2sccn2c1C[N@@H+]1CCCC[C@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293689 568633303 /nfs/dbraw/zinc/63/33/03/568633303.db2.gz JVQIFGDRGYIKSJ-FQEVSTJZSA-N 1 2 444.568 4.540 40 30 IJEBLO Cc1nc2sccn2c1C[N@H+]1CCCC[C@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293689 568633307 /nfs/dbraw/zinc/63/33/07/568633307.db2.gz JVQIFGDRGYIKSJ-FQEVSTJZSA-N 1 2 444.568 4.540 40 30 IJEBLO N#Cc1ccc(Nc2nc([C@@H]3CCCC[N@@H+]3Cc3cnn(C4CCCC4)c3)cs2)cn1 ZINC000585294400 569583108 /nfs/dbraw/zinc/58/31/08/569583108.db2.gz QRGNKPYZAOMENQ-QFIPXVFZSA-N 1 2 433.585 5.192 40 30 IJEBLO N#Cc1ccc(Nc2nc([C@@H]3CCCC[N@H+]3Cc3cnn(C4CCCC4)c3)cs2)cn1 ZINC000585294400 569583109 /nfs/dbraw/zinc/58/31/09/569583109.db2.gz QRGNKPYZAOMENQ-QFIPXVFZSA-N 1 2 433.585 5.192 40 30 IJEBLO N#Cc1ccc([C@H](c2nnnn2C2CCCC2)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000004968310 557416570 /nfs/dbraw/zinc/41/65/70/557416570.db2.gz RLRWNJQOIRCHKJ-RUZDIDTESA-N 1 2 426.568 4.704 40 30 IJEBLO N#Cc1cccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)c1 ZINC000015675650 560095005 /nfs/dbraw/zinc/09/50/05/560095005.db2.gz SZTZOOAMLOZHIU-DEOSSOPVSA-N 1 2 432.487 4.784 40 30 biogenic,in-vitro IJEBLO Cc1nc2sccn2c1C[N@@H+]1CCCC[C@@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293690 568632457 /nfs/dbraw/zinc/63/24/57/568632457.db2.gz JVQIFGDRGYIKSJ-HXUWFJFHSA-N 1 2 444.568 4.540 40 30 IJEBLO Cc1nc2sccn2c1C[N@H+]1CCCC[C@@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293690 568632461 /nfs/dbraw/zinc/63/24/61/568632461.db2.gz JVQIFGDRGYIKSJ-HXUWFJFHSA-N 1 2 444.568 4.540 40 30 IJEBLO C[NH+](C)c1ccc(-n2cccc2/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1 ZINC000409172725 569287035 /nfs/dbraw/zinc/28/70/35/569287035.db2.gz HFPCOXIWWRQALR-HYARGMPZSA-N 1 2 428.517 4.651 40 30 IJEBLO Cc1c(/[NH+]=C/c2cc([N+](=O)[O-])ccc2N(C)C2CCCCC2)c(=O)n(-c2ccccc2)n1C ZINC000004004542 569458092 /nfs/dbraw/zinc/45/80/92/569458092.db2.gz IVDHWBWPVMSZQA-YZSQISJMSA-N 1 2 447.539 4.912 40 30 IJEBLO CC(C)(C)c1nnc(NC(=O)C[N@@H+]2CCC[C@H](c3ccc(-c4ccccn4)cn3)C2)s1 ZINC000019688688 556843503 /nfs/dbraw/zinc/84/35/03/556843503.db2.gz MVNGRXHEHXNLGZ-KRWDZBQOSA-N 1 2 436.585 4.760 40 30 IJEBLO CC(C)(C)c1nnc(NC(=O)C[N@H+]2CCC[C@H](c3ccc(-c4ccccn4)cn3)C2)s1 ZINC000019688688 556843504 /nfs/dbraw/zinc/84/35/04/556843504.db2.gz MVNGRXHEHXNLGZ-KRWDZBQOSA-N 1 2 436.585 4.760 40 30 IJEBLO Cc1cc2c(cc1C[N@@H+]1CCCC[C@@H]1c1csc(Nc3cc(C#N)ccn3)n1)OCO2 ZINC000585293883 568633040 /nfs/dbraw/zinc/63/30/40/568633040.db2.gz BLWWFUBRADDOAG-LJQANCHMSA-N 1 2 433.537 4.918 40 30 IJEBLO Cc1cc2c(cc1C[N@H+]1CCCC[C@@H]1c1csc(Nc3cc(C#N)ccn3)n1)OCO2 ZINC000585293883 568633044 /nfs/dbraw/zinc/63/30/44/568633044.db2.gz BLWWFUBRADDOAG-LJQANCHMSA-N 1 2 433.537 4.918 40 30 IJEBLO N#Cc1ccc(Nc2nc([C@H]3CCCC[N@@H+]3Cc3cnn(C4CCCC4)c3)cs2)cn1 ZINC000585294398 569583038 /nfs/dbraw/zinc/58/30/38/569583038.db2.gz QRGNKPYZAOMENQ-JOCHJYFZSA-N 1 2 433.585 5.192 40 30 IJEBLO N#Cc1ccc(Nc2nc([C@H]3CCCC[N@H+]3Cc3cnn(C4CCCC4)c3)cs2)cn1 ZINC000585294398 569583039 /nfs/dbraw/zinc/58/30/39/569583039.db2.gz QRGNKPYZAOMENQ-JOCHJYFZSA-N 1 2 433.585 5.192 40 30 IJEBLO