smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(/N=C2/c3ccccc3N(C[N@@H+]3CCc4ccccc4C3)C2=O)cc1C ZINC000100102038 525970083 /nfs/dbraw/zinc/97/00/83/525970083.db2.gz NGQKQWZTMYVVMG-RFBIWTDZSA-N 1 2 395.506 4.787 40 30 GJEBLO Cc1ccc(/N=C2/c3ccccc3N(C[N@H+]3CCc4ccccc4C3)C2=O)cc1C ZINC000100102038 525970094 /nfs/dbraw/zinc/97/00/94/525970094.db2.gz NGQKQWZTMYVVMG-RFBIWTDZSA-N 1 2 395.506 4.787 40 30 GJEBLO C=CCOc1ccc(NC(=S)NCCC[N@@H+](CC)c2ccc(C)cc2)cc1 ZINC000225734737 526893916 /nfs/dbraw/zinc/89/39/16/526893916.db2.gz CWDPDUHTYOWNDY-UHFFFAOYSA-N 1 2 383.561 4.763 40 30 GJEBLO C=CCOc1ccc(NC(=S)NCCC[N@H+](CC)c2ccc(C)cc2)cc1 ZINC000225734737 526893924 /nfs/dbraw/zinc/89/39/24/526893924.db2.gz CWDPDUHTYOWNDY-UHFFFAOYSA-N 1 2 383.561 4.763 40 30 GJEBLO CCCCCCCCCCCC[NH2+]CCNC(=O)c1cc([N+](=O)[O-])ccc1O ZINC000100934721 528124688 /nfs/dbraw/zinc/12/46/88/528124688.db2.gz NBSIROFDMXVTKK-UHFFFAOYSA-N 1 2 393.528 4.541 40 30 GJEBLO C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(C=[NH+]Nc3ccc([N+](=O)[O-])cn3)cc21 ZINC000208247250 570255329 /nfs/dbraw/zinc/25/53/29/570255329.db2.gz JQDDDLKRLHAUEF-OWGFIJSYSA-N 1 2 387.871 4.811 40 30 GJEBLO CCN(CC)c1ccc(C=[NH+]Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000006405449 570742733 /nfs/dbraw/zinc/74/27/33/570742733.db2.gz VFFZIFIBXVBXLS-WSDLNYQXSA-N 1 2 380.370 4.906 40 30 GJEBLO CCCCc1ccc(/N=C2\c3ccccc3N(C[NH+]3CCCCC3)C2=O)cc1 ZINC000033401609 521268834 /nfs/dbraw/zinc/26/88/34/521268834.db2.gz CZZKYHHKUMQJIT-WJTDDFOZSA-N 1 2 375.516 4.940 40 30 GJEBLO N#Cc1c(NC(=O)C[NH+]2CCCCC2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000408527504 231050081 /nfs/dbraw/zinc/05/00/81/231050081.db2.gz OLMLVMWJEODFFQ-UHFFFAOYSA-N 1 2 385.467 4.910 40 30 GJEBLO C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)SC1=S ZINC000408809525 526388535 /nfs/dbraw/zinc/38/85/35/526388535.db2.gz HSEOBOIBFWPPCM-UYRXBGFRSA-N 1 2 397.569 4.547 40 30 GJEBLO CC1=CC(C)(C)N(C(C)C)c2ccc(C=[NH+]Nc3ccc([N+](=O)[O-])cn3)cc21 ZINC000223474855 528094867 /nfs/dbraw/zinc/09/48/67/528094867.db2.gz BGDGWGJKCZCIKA-FSJBWODESA-N 1 2 379.464 4.846 40 30 GJEBLO CCN(CC)c1ccc(C=[NH+]Nc2ncnc3sc4c(c32)CCCC4)cc1 ZINC000005003202 570652544 /nfs/dbraw/zinc/65/25/44/570652544.db2.gz LKTXNYDRSVBPLJ-ZMOGYAJESA-N 1 2 379.533 4.862 40 30 GJEBLO FC(F)(F)c1ccc(Cl)c(N[NH+]=Cc2ccc(N3CCOCC3)cc2)c1 ZINC000004867123 136194169 /nfs/dbraw/zinc/19/41/69/136194169.db2.gz ZDRLKPGIIYVLMB-FSJBWODESA-N 1 2 383.801 4.641 40 30 GJEBLO CN(C)c1ccc(C=[NH+]Nc2cc(C(F)(F)F)nc(-c3ccccc3)n2)cc1 ZINC000004713108 570636495 /nfs/dbraw/zinc/63/64/95/570636495.db2.gz ATGSWCPBOODZMO-ZMOGYAJESA-N 1 2 385.393 4.674 40 30 GJEBLO Cc1cccnc1C[N@@H+]1CCCC[C@H]1c1csc(Nc2cc(C#N)ccn2)n1 ZINC000585294814 570718303 /nfs/dbraw/zinc/71/83/03/570718303.db2.gz KNZPRIRNODZHNG-IBGZPJMESA-N 1 2 390.516 4.584 40 30 GJEBLO Cc1cccnc1C[N@H+]1CCCC[C@H]1c1csc(Nc2cc(C#N)ccn2)n1 ZINC000585294814 570718305 /nfs/dbraw/zinc/71/83/05/570718305.db2.gz KNZPRIRNODZHNG-IBGZPJMESA-N 1 2 390.516 4.584 40 30 GJEBLO COC(=O)c1ccc(/N=C/c2cccn2-c2ccc([NH+](C)C)cc2)cc1Cl ZINC000408955663 533964883 /nfs/dbraw/zinc/96/48/83/533964883.db2.gz YDPTWIFXJRCEET-OEAKJJBVSA-N 1 2 381.863 4.734 40 30 GJEBLO C[C@@H]1C[N@H+](Cc2ccccc2F)CCN1Cc1ccc(C#Cc2ccccc2)cc1 ZINC000057731490 525015378 /nfs/dbraw/zinc/01/53/78/525015378.db2.gz ZLIJMLXQVBSZFM-JOCHJYFZSA-N 1 2 398.525 4.932 40 30 GJEBLO C[C@@H]1C[N@@H+](Cc2ccccc2F)CCN1Cc1ccc(C#Cc2ccccc2)cc1 ZINC000057731490 525015390 /nfs/dbraw/zinc/01/53/90/525015390.db2.gz ZLIJMLXQVBSZFM-JOCHJYFZSA-N 1 2 398.525 4.932 40 30 GJEBLO C[C@@H]1C[N@H+](Cc2ccccc2F)CCN1Cc1cccc(C#Cc2ccccc2)c1 ZINC000057731497 525016249 /nfs/dbraw/zinc/01/62/49/525016249.db2.gz KLNIQNDJPYMJFC-JOCHJYFZSA-N 1 2 398.525 4.932 40 30 GJEBLO C[C@@H]1C[N@@H+](Cc2ccccc2F)CCN1Cc1cccc(C#Cc2ccccc2)c1 ZINC000057731497 525016258 /nfs/dbraw/zinc/01/62/58/525016258.db2.gz KLNIQNDJPYMJFC-JOCHJYFZSA-N 1 2 398.525 4.932 40 30 GJEBLO Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=[NH+]Nc1ccccc1Cl ZINC000006674290 570672811 /nfs/dbraw/zinc/67/28/11/570672811.db2.gz FJKAEXPWWSQFGX-HZHRSRAPSA-N 1 2 379.895 4.880 40 30 GJEBLO CC(=[NH+]Nc1ccnc2cc(Cl)ccc21)c1ccc(N2CCOCC2)cc1 ZINC000007786969 204251384 /nfs/dbraw/zinc/25/13/84/204251384.db2.gz SEJNWPFOQNHHMM-BUVRLJJBSA-N 1 2 380.879 4.561 40 30 GJEBLO C=CCOc1cccc(NC(=S)NCCC[N@@H+](CC)c2ccc(C)cc2)c1 ZINC000225734782 526921007 /nfs/dbraw/zinc/92/10/07/526921007.db2.gz WPLQOPFUHQVTJN-UHFFFAOYSA-N 1 2 383.561 4.763 40 30 GJEBLO C=CCOc1cccc(NC(=S)NCCC[N@H+](CC)c2ccc(C)cc2)c1 ZINC000225734782 526921011 /nfs/dbraw/zinc/92/10/11/526921011.db2.gz WPLQOPFUHQVTJN-UHFFFAOYSA-N 1 2 383.561 4.763 40 30 GJEBLO Clc1ccc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)c(Cl)c1 ZINC000015658670 570901207 /nfs/dbraw/zinc/90/12/07/570901207.db2.gz UFRLNPZBGTZJEO-UUYOSTAYSA-N 1 2 382.722 4.799 40 30 GJEBLO COc1cc(N2CCCCC2)ccc1C=[NH+]Nc1ccc(C(F)(F)F)cn1 ZINC000409063405 532953725 /nfs/dbraw/zinc/95/37/25/532953725.db2.gz BGJSIKLEDNMONL-WYMPLXKRSA-N 1 2 378.398 4.545 40 30 GJEBLO Cc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408589013 534017057 /nfs/dbraw/zinc/01/70/57/534017057.db2.gz CQRYGHFWSMEGLD-OEAKJJBVSA-N 1 2 392.459 4.619 40 30 GJEBLO O=[N+]([O-])c1cc(/C=N/c2c3ccccc3[nH+]c3ccccc32)c2c(c1)COCO2 ZINC000005800531 570273851 /nfs/dbraw/zinc/27/38/51/570273851.db2.gz DTOSEVAQPQANKP-FOKLQQMPSA-N 1 2 385.379 4.913 40 30 GJEBLO O=C1C=CC2C(=C1)C(=Nc1ccccc1)C(c1ccccc1)(c1ccccc1)[N+]2=O ZINC000017192952 570942653 /nfs/dbraw/zinc/94/26/53/570942653.db2.gz AYZXZPXOQBNTBL-RFBIWTDZSA-N 1 2 390.442 4.733 40 30 GJEBLO CCOc1ccccc1-c1nnc(NC(=O)[C@@H]2CC[N@@H+]2C2CCCCC2)s1 ZINC000019656004 571023349 /nfs/dbraw/zinc/02/33/49/571023349.db2.gz WOXIFGYNRIPCMN-INIZCTEOSA-N 1 2 386.521 4.599 40 30 GJEBLO CCOc1ccccc1-c1nnc(NC(=O)[C@@H]2CC[N@H+]2C2CCCCC2)s1 ZINC000019656004 571023350 /nfs/dbraw/zinc/02/33/50/571023350.db2.gz WOXIFGYNRIPCMN-INIZCTEOSA-N 1 2 386.521 4.599 40 30 GJEBLO Cc1cncc(C[N@@H+]2CCCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)c1 ZINC000585293887 570718348 /nfs/dbraw/zinc/71/83/48/570718348.db2.gz BMAKYGGEUZUZPB-LJQANCHMSA-N 1 2 390.516 4.584 40 30 GJEBLO Cc1cncc(C[N@H+]2CCCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)c1 ZINC000585293887 570718350 /nfs/dbraw/zinc/71/83/50/570718350.db2.gz BMAKYGGEUZUZPB-LJQANCHMSA-N 1 2 390.516 4.584 40 30 GJEBLO O=[N+]([O-])c1cccc(/C=N/CCCCCC/[NH+]=C/c2cccc([N+](=O)[O-])c2)c1 ZINC000018151975 527385306 /nfs/dbraw/zinc/38/53/06/527385306.db2.gz JYWRJFIEBKZZSB-YHARCJFQSA-N 1 2 382.420 4.601 40 30 GJEBLO CCN1c2cc(C)c(C=[NH+]Nc3ccc([N+](=O)[O-])cn3)cc2[C@@H](C)CC1(C)C ZINC000223572462 570471882 /nfs/dbraw/zinc/47/18/82/570471882.db2.gz SBWVMWDPSKOKTE-GIEPYWIESA-N 1 2 381.480 4.856 40 30 GJEBLO CCOC(=O)c1ccc(-n2c(C)cc(/C=[NH+]\Cc3ccc(OC)cc3)c2C)cc1 ZINC000408776469 570682276 /nfs/dbraw/zinc/68/22/76/570682276.db2.gz OLOHHPMAKRDWBV-XYGWBWBKSA-N 1 2 390.483 4.899 40 30 GJEBLO FC(F)(F)c1ccccc1/C=N\N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000019419392 527687006 /nfs/dbraw/zinc/68/70/06/527687006.db2.gz RKVOPXLPFFUWDS-CFRMEGHHSA-N 1 2 381.829 4.511 40 30 GJEBLO CCN(CC)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2)cc1Br ZINC000005736553 570454071 /nfs/dbraw/zinc/45/40/71/570454071.db2.gz SNQDSGIZIMZASA-XDHOZWIPSA-N 1 2 391.269 4.650 40 30 GJEBLO C(=[NH+]Nc1nc2ccccc2[nH]1)c1ccc(N2CCC(c3ccccc3)=N2)cc1 ZINC000004865289 570641325 /nfs/dbraw/zinc/64/13/25/570641325.db2.gz JYDYSRSZZDPRGU-LFVJCYFKSA-N 1 2 380.455 4.623 40 30 GJEBLO C(=[NH+][N-]c1[nH]c2ccccc2[nH+]1)c1ccc(N2CCC(c3ccccc3)=N2)cc1 ZINC000004865289 570641327 /nfs/dbraw/zinc/64/13/27/570641327.db2.gz JYDYSRSZZDPRGU-LFVJCYFKSA-N 1 2 380.455 4.623 40 30 GJEBLO Cc1ccc(C)c2nc3c(cc12)CN(C[C@@H]1CCCO1)/C(=[NH+]\CC(C)C)S3 ZINC000004967329 570654593 /nfs/dbraw/zinc/65/45/93/570654593.db2.gz WPZQYQMERSOPKA-CCWVLBSLSA-N 1 2 383.561 4.950 40 30 GJEBLO CN(NC=C(C=[NH+]N(C)c1ccccc1)N=Nc1ccccc1)c1ccccc1 ZINC000100954986 231008773 /nfs/dbraw/zinc/00/87/73/231008773.db2.gz SRWJBMHKFFQGAP-SIHVKLMXSA-N 1 2 384.487 4.699 40 30 GJEBLO Clc1ccc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)cc1Cl ZINC000016771353 526940587 /nfs/dbraw/zinc/94/05/87/526940587.db2.gz QAIIMHSMRAHPMJ-UUYOSTAYSA-N 1 2 382.722 4.799 40 30 GJEBLO CC1=CC(C)(C)N(C)c2cc(Cl)c(C=[NH+]Nc3ccc([N+](=O)[O-])cn3)cc21 ZINC000208460438 570260833 /nfs/dbraw/zinc/26/08/33/570260833.db2.gz ZLCHBZJZGHOYHF-LSHDLFTRSA-N 1 2 385.855 4.721 40 30 GJEBLO O/N=C/c1cc2ccccc2c[n+]1Cc1ccc2ccccc2c1Br ZINC000006886026 570498171 /nfs/dbraw/zinc/49/81/71/570498171.db2.gz GAWFLWGVAHYMAV-UHFFFAOYSA-O 1 2 392.276 4.899 40 30 GJEBLO CCc1ccc(/N=C2/c3ccccc3N(C[N@@H+]3CCc4ccccc4C3)C2=O)cc1 ZINC000100160183 529589689 /nfs/dbraw/zinc/58/96/89/529589689.db2.gz QOWPQTKYISAEQL-RFBIWTDZSA-N 1 2 395.506 4.732 40 30 GJEBLO CCc1ccc(/N=C2/c3ccccc3N(C[N@H+]3CCc4ccccc4C3)C2=O)cc1 ZINC000100160183 529589695 /nfs/dbraw/zinc/58/96/95/529589695.db2.gz QOWPQTKYISAEQL-RFBIWTDZSA-N 1 2 395.506 4.732 40 30 GJEBLO O=C(/N=C1\[NH+]=C2N=CC=CN2Cc2ccccc21)Nc1ccc(Cl)c(Cl)c1 ZINC000102941107 527661791 /nfs/dbraw/zinc/66/17/91/527661791.db2.gz OXHLDPUJOUYMCH-UQQQWYQISA-N 1 2 398.253 4.742 40 30 GJEBLO COC(=O)c1cc(/N=C/c2cccn2-c2ccc([NH+](C)C)cc2)ccc1Cl ZINC000059104568 570649696 /nfs/dbraw/zinc/64/96/96/570649696.db2.gz SLYWHJUGUQYBQD-OEAKJJBVSA-N 1 2 381.863 4.734 40 30 GJEBLO CC[NH+](CC)c1ccc(NN=C2C(=O)N(c3ccccc3)N=C2C(C)(C)C)cc1 ZINC000100998572 570596130 /nfs/dbraw/zinc/59/61/30/570596130.db2.gz NXQGGZOJPLUPOU-QQTULTPQSA-N 1 2 391.519 4.750 40 30 GJEBLO O=[N+]([O-])c1cc(C(F)(F)F)ccc1N[NH+]=Cc1ccc(N2CCCC2)cc1 ZINC000409103039 570699387 /nfs/dbraw/zinc/69/93/87/570699387.db2.gz CWNIIJSGLWFHTM-WSDLNYQXSA-N 1 2 378.354 4.660 40 30 GJEBLO O=[N+]([O-])c1cc(C(F)(F)F)ccc1N[NH+]=Cc1ccc(N2CCCC2)cc1F ZINC000409065500 534879800 /nfs/dbraw/zinc/87/98/00/534879800.db2.gz MEXUZCCPHHXWIG-FOKLQQMPSA-N 1 2 396.344 4.799 40 30 GJEBLO O=[N+]([O-])c1ccc(NCCC/[NH+]=C/c2cc(Cc3ccccc3)ccc2O)cc1 ZINC000016480963 570926087 /nfs/dbraw/zinc/92/60/87/570926087.db2.gz GXKGVYDJVJFDQW-JJIBRWJFSA-N 1 2 389.455 4.812 40 30 GJEBLO O=[N+]([O-])c1cc(C(F)(F)F)ccc1N[NH+]=Cc1ccc(N2CCCC2)c(F)c1 ZINC000409106011 534879677 /nfs/dbraw/zinc/87/96/77/534879677.db2.gz PWWPVXFLXWAYFB-FOKLQQMPSA-N 1 2 396.344 4.799 40 30 GJEBLO CC(C)N1c2ccc(C=[NH+]Nc3ccc([N+](=O)[O-])cn3)cc2[C@H](C)CC1(C)C ZINC000260573782 570920347 /nfs/dbraw/zinc/92/03/47/570920347.db2.gz ZUHWKPSXGILSIQ-AQXNZCSYSA-N 1 2 381.480 4.936 40 30 GJEBLO COC(=O)c1ccc(Cl)c(/N=C/c2cccn2-c2ccc([NH+](C)C)cc2)c1 ZINC000408952750 534157743 /nfs/dbraw/zinc/15/77/43/534157743.db2.gz MJMNWEMBTWQKGH-OEAKJJBVSA-N 1 2 381.863 4.734 40 30 GJEBLO Cc1cccnc1C[N@@H+]1CCCC[C@@H]1c1csc(Nc2cc(C#N)ccn2)n1 ZINC000585294816 570717824 /nfs/dbraw/zinc/71/78/24/570717824.db2.gz KNZPRIRNODZHNG-LJQANCHMSA-N 1 2 390.516 4.584 40 30 GJEBLO Cc1cccnc1C[N@H+]1CCCC[C@@H]1c1csc(Nc2cc(C#N)ccn2)n1 ZINC000585294816 570717826 /nfs/dbraw/zinc/71/78/26/570717826.db2.gz KNZPRIRNODZHNG-LJQANCHMSA-N 1 2 390.516 4.584 40 30 GJEBLO CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)C[NH+]3CCC(C)CC3)sc2C1 ZINC000014193635 570879752 /nfs/dbraw/zinc/87/97/52/570879752.db2.gz VNMMUWCWVGAJQQ-MRXNPFEDSA-N 1 2 387.593 4.831 40 30 GJEBLO CC1=CC(=C2NC(=S)SC2=O)C=C(C)[NH+]1CCc1ccc(Cl)cc1 ZINC000036633737 570566117 /nfs/dbraw/zinc/56/61/17/570566117.db2.gz OBRNEHIFKPOJMS-UHFFFAOYSA-N 1 2 376.934 4.819 40 30 GJEBLO CCN1c2cc(C)c(C=[NH+]Nc3ccc([N+](=O)[O-])cn3)cc2C(C)=CC1(C)C ZINC000208510675 570262363 /nfs/dbraw/zinc/26/23/63/570262363.db2.gz ZNEGTGPAWBHCGN-FSJBWODESA-N 1 2 379.464 4.766 40 30 GJEBLO CCN(CC)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2)cc1Br ZINC000033703102 520884521 /nfs/dbraw/zinc/88/45/21/520884521.db2.gz SNQDSGIZIMZASA-UNOMPAQXSA-N 1 2 391.269 4.650 40 30 GJEBLO O=c1c(C2=[NH+]CCCCC2)c([NH+]=Cc2ccc(Cl)cc2)[n-]n1-c1ccccc1 ZINC000102613273 527450679 /nfs/dbraw/zinc/45/06/79/527450679.db2.gz UPJOBXQKBKWICX-MFKUBSTISA-N 1 2 392.890 4.933 40 30 GJEBLO COC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)cc1 ZINC000408741575 533963831 /nfs/dbraw/zinc/96/38/31/533963831.db2.gz QRRJQHNPBKOURS-BUVRLJJBSA-N 1 2 375.472 4.697 40 30 GJEBLO C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(C=[NH+]Nc3ccc([N+](=O)[O-])cn3)cc21 ZINC000208247293 570255184 /nfs/dbraw/zinc/25/51/84/570255184.db2.gz JQDDDLKRLHAUEF-PGCIDKTFSA-N 1 2 387.871 4.811 40 30 GJEBLO CC(C)N1c2ccc(C=[NH+]Nc3ccc([N+](=O)[O-])cn3)cc2[C@@H](C)CC1(C)C ZINC000223542009 570470498 /nfs/dbraw/zinc/47/04/98/570470498.db2.gz ZUHWKPSXGILSIQ-GIEPYWIESA-N 1 2 381.480 4.936 40 30 GJEBLO Cc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408741477 534015393 /nfs/dbraw/zinc/01/53/93/534015393.db2.gz PZBKVTMBHHYNDC-HYARGMPZSA-N 1 2 377.448 4.514 40 30 GJEBLO Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408741477 534015400 /nfs/dbraw/zinc/01/54/00/534015400.db2.gz PZBKVTMBHHYNDC-HYARGMPZSA-N 1 2 377.448 4.514 40 30 GJEBLO O=C1C=CC2C(=C1)C(=Nc1ccccc1)C(c1ccccc1)(c1ccccc1)[N+]2=O ZINC000104280612 570300648 /nfs/dbraw/zinc/30/06/48/570300648.db2.gz AYZXZPXOQBNTBL-IMVLJIQESA-N 1 2 390.442 4.733 40 30 GJEBLO CCOc1ccccc1-c1nnc(NC(=O)[C@H]2CC[N@@H+]2C2CCCCC2)s1 ZINC000019656006 571023267 /nfs/dbraw/zinc/02/32/67/571023267.db2.gz WOXIFGYNRIPCMN-MRXNPFEDSA-N 1 2 386.521 4.599 40 30 GJEBLO CCOc1ccccc1-c1nnc(NC(=O)[C@H]2CC[N@H+]2C2CCCCC2)s1 ZINC000019656006 571023270 /nfs/dbraw/zinc/02/32/70/571023270.db2.gz WOXIFGYNRIPCMN-MRXNPFEDSA-N 1 2 386.521 4.599 40 30 GJEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)Nc2cc(F)ccc2C)CC1 ZINC000072347671 519267239 /nfs/dbraw/zinc/26/72/39/519267239.db2.gz PEYZNNUWPKZBMJ-UHFFFAOYSA-N 1 2 392.478 4.525 40 30 GJEBLO CCCCCCCCCCCC1=C(O)C(N[C@@H]2CCCC[C@H]2[NH3+])=CC(=O)C1=O ZINC000100393419 519986542 /nfs/dbraw/zinc/98/65/42/519986542.db2.gz ATEGLZMPWLFFLM-RTBURBONSA-N 1 2 390.568 4.615 40 30 biogenic,in-vitro GJEBLO CN(N=C(/C=[NH+]/N(C)c1ccccc1)/C=N\N(C)c1ccccc1)c1ccccc1 ZINC000104066167 523621793 /nfs/dbraw/zinc/62/17/93/523621793.db2.gz LNTNHRWHOBVRQC-PCADGYKISA-N 1 2 398.514 4.723 40 30 GJEBLO CN(N=C(/C=N/N(C)c1ccccc1)/C=[NH+]\N(C)c1ccccc1)c1ccccc1 ZINC000104066167 523621805 /nfs/dbraw/zinc/62/18/05/523621805.db2.gz LNTNHRWHOBVRQC-PCADGYKISA-N 1 2 398.514 4.723 40 30 GJEBLO Cc1ccc(C)c2nc3c(cc12)CN(C[C@H]1CCCO1)/C(=[NH+]\CC(C)C)S3 ZINC000004967330 570654543 /nfs/dbraw/zinc/65/45/43/570654543.db2.gz WPZQYQMERSOPKA-KGNHYALCSA-N 1 2 383.561 4.950 40 30 GJEBLO CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)C[NH+]3CCC(C)CC3)sc2C1 ZINC000014193636 570295309 /nfs/dbraw/zinc/29/53/09/570295309.db2.gz VNMMUWCWVGAJQQ-INIZCTEOSA-N 1 2 387.593 4.831 40 30 GJEBLO Cc1cncc(C[N@@H+]2CCCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c1 ZINC000585293885 570718666 /nfs/dbraw/zinc/71/86/66/570718666.db2.gz BMAKYGGEUZUZPB-IBGZPJMESA-N 1 2 390.516 4.584 40 30 GJEBLO Cc1cncc(C[N@H+]2CCCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c1 ZINC000585293885 570718670 /nfs/dbraw/zinc/71/86/70/570718670.db2.gz BMAKYGGEUZUZPB-IBGZPJMESA-N 1 2 390.516 4.584 40 30 GJEBLO O=C1C(=C[NH2+]Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CCCC1=Cc1ccccc1 ZINC000089821492 208110329 /nfs/dbraw/zinc/11/03/29/208110329.db2.gz SABBJSPVFBTFEI-PFCRSNBNSA-N 1 2 394.387 4.980 40 30 GJEBLO COC(=O)c1cccc(/N=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)c1 ZINC000408739422 534252741 /nfs/dbraw/zinc/25/27/41/534252741.db2.gz BRXMYNDGVLFFTJ-BUVRLJJBSA-N 1 2 375.472 4.697 40 30 GJEBLO Clc1cccc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)c1Cl ZINC000019419389 526975039 /nfs/dbraw/zinc/97/50/39/526975039.db2.gz LRXTUODYFGSZOW-UUYOSTAYSA-N 1 2 382.722 4.799 40 30 GJEBLO