smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)NCC[NH+]1CCOCC1)c(=O)c1ccccc14 ZINC000008764367 553138148 /nfs/dbraw/zinc/13/81/48/553138148.db2.gz YUGQSHCMDFBAKL-UHFFFAOYSA-N 1 2 510.594 3.538 40 30 biogenic KHEBLO S=C(NCC[NH+]1CCOCC1)N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 ZINC000012622571 553404036 /nfs/dbraw/zinc/40/40/36/553404036.db2.gz DSIKRPITLGWLKU-TWKHWXDSSA-N 1 2 504.656 3.975 40 30 KHEBLO CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NCC[NH+]2CCOCC2)cc1Cl ZINC000014359816 553513613 /nfs/dbraw/zinc/51/36/13/553513613.db2.gz TYSGEGPYMFQJIW-OGLMXYFKSA-N 1 2 513.067 3.722 40 30 KHEBLO COc1ccc(NS(=O)(=O)c2ccc(N[NH+]=Cc3ccc(N(C)C)c([N+](=O)[O-])c3)c([N+](=O)[O-])c2)cc1 ZINC000014360102 553513797 /nfs/dbraw/zinc/51/37/97/553513797.db2.gz MFKZSBLZRSSWLS-OEAKJJBVSA-N 1 2 514.520 3.824 40 30 KHEBLO COc1ccc(OC)c(NC(=S)N=C(NCCSCc2[nH]c[nH+]c2C)Nc2nc(C)cc(C)n2)c1 ZINC000016283537 553558369 /nfs/dbraw/zinc/55/83/69/553558369.db2.gz GKKKQBZKEAFZKV-UHFFFAOYSA-N 1 2 514.681 3.830 40 30 KHEBLO COc1ccc2[nH]cc(CCNC(NC(O)=CSc3nccc(C)n3)=[NH+]c3nc(C)cc(C)n3)c2c1 ZINC000022828446 553753791 /nfs/dbraw/zinc/75/37/91/553753791.db2.gz IMMVQWYXSZLYFE-UHFFFAOYSA-N 1 2 504.620 3.601 40 30 KHEBLO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@@H]3c3cccc([N+](=O)[O-])c3)oc21 ZINC000026842479 553821627 /nfs/dbraw/zinc/82/16/27/553821627.db2.gz DIQJFUJVEWBPTK-HSZRJFAPSA-N 1 2 521.526 3.650 40 30 KHEBLO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@H]3c3cccc([N+](=O)[O-])c3)oc21 ZINC000026842485 553821637 /nfs/dbraw/zinc/82/16/37/553821637.db2.gz DIQJFUJVEWBPTK-QHCPKHFHSA-N 1 2 521.526 3.650 40 30 KHEBLO Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1\S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1CC(C)(C)C[NH+](C)C ZINC000097981004 553991638 /nfs/dbraw/zinc/99/16/38/553991638.db2.gz YKPQKQXSKMJVKZ-PNJMJVHGSA-N 1 2 559.758 3.793 40 30 KHEBLO Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1\SC(CC(=O)Nc2ccccc2)C(=O)N1CC(C)(C)C[NH+](C)C ZINC000097981004 553991633 /nfs/dbraw/zinc/99/16/33/553991633.db2.gz YKPQKQXSKMJVKZ-PNJMJVHGSA-N 1 2 559.758 3.793 40 30 KHEBLO Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1\S[C@H](CC(=O)Nc2ccccc2)C(=O)N1CC(C)(C)C[NH+](C)C ZINC000097981005 553991706 /nfs/dbraw/zinc/99/17/06/553991706.db2.gz YKPQKQXSKMJVKZ-SBGXGKRISA-N 1 2 559.758 3.793 40 30 KHEBLO Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1\SC(CC(=O)Nc2ccccc2)C(=O)N1CC(C)(C)C[NH+](C)C ZINC000097981005 553991703 /nfs/dbraw/zinc/99/17/03/553991703.db2.gz YKPQKQXSKMJVKZ-SBGXGKRISA-N 1 2 559.758 3.793 40 30 KHEBLO CCOC(=O)c1ccc(-n2c(C)cc(/C=c3\s/c(=C(/C#N)C(=O)NCC[NH+]4CCOCC4)n(-c4ccc(Cl)c(Cl)c4)c3=O)c2C)cc1 ZINC000097981913 553998031 /nfs/dbraw/zinc/99/80/31/553998031.db2.gz GDHUTKYCQYEUGH-SKJLLPMLSA-N 1 2 694.641 3.742 40 30 KHEBLO Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=[NH+]/OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl ZINC000097982612 554003987 /nfs/dbraw/zinc/00/39/87/554003987.db2.gz ZISVIAYCVYKAPW-JVWAILMASA-N 1 2 545.065 3.674 40 30 KHEBLO C=C[C@@H]1C[C@]1([NH3+])C(=O)N(C(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)S(=O)(=O)C1CC1 ZINC000098043809 554128839 /nfs/dbraw/zinc/12/88/39/554128839.db2.gz YLAFMPDBVVAXIY-WVWIJVSJSA-N 1 2 748.299 3.935 40 30 KHEBLO C=C[C@@H]1C[C@]1([NH3+])C(=O)N(C(=O)[C@@H]1C[C@H](Oc2ncc(OC)c3ccc(Cl)cc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)S(=O)(=O)C1CC1 ZINC000098043810 554128790 /nfs/dbraw/zinc/12/87/90/554128790.db2.gz YLAFMPDBVVAXIY-QGQNBIQGSA-N 1 2 748.299 3.935 40 30 KHEBLO CC(C)CN(CC(C)C)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)cc1[N+](=O)[O-] ZINC000100084507 554208185 /nfs/dbraw/zinc/20/81/85/554208185.db2.gz GVENIJRTOBVOEG-WKULSOCRSA-N 1 2 603.702 3.953 40 30 KHEBLO CC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(N)=O)CC1 ZINC000100084568 554208161 /nfs/dbraw/zinc/20/81/61/554208161.db2.gz AQDAIOQDXBHKLK-WKULSOCRSA-N 1 2 603.702 3.953 40 30 KHEBLO N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299648 554713081 /nfs/dbraw/zinc/71/30/81/554713081.db2.gz GOMLQYCHWNIDEA-KZMIKRDMSA-N 1 2 508.669 3.661 40 30 KHEBLO N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299652 554713118 /nfs/dbraw/zinc/71/31/18/554713118.db2.gz GOMLQYCHWNIDEA-IEHNHDSGSA-N 1 2 508.669 3.661 40 30 KHEBLO N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299657 554712975 /nfs/dbraw/zinc/71/29/75/554712975.db2.gz GOMLQYCHWNIDEA-DSUZULOTSA-N 1 2 508.669 3.661 40 30 KHEBLO N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299662 554713013 /nfs/dbraw/zinc/71/30/13/554713013.db2.gz GOMLQYCHWNIDEA-KPTISMGKSA-N 1 2 508.669 3.661 40 30 KHEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301300 554713856 /nfs/dbraw/zinc/71/38/56/554713856.db2.gz HDNXNDJWCHVIRE-VFVLKVLPSA-N 1 2 508.065 3.867 40 30 KHEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301303 554713836 /nfs/dbraw/zinc/71/38/36/554713836.db2.gz HDNXNDJWCHVIRE-ZILRHYJXSA-N 1 2 508.065 3.867 40 30 KHEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301306 554713858 /nfs/dbraw/zinc/71/38/58/554713858.db2.gz HDNXNDJWCHVIRE-LDSXRLKVSA-N 1 2 508.065 3.867 40 30 KHEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301311 554713796 /nfs/dbraw/zinc/71/37/96/554713796.db2.gz HDNXNDJWCHVIRE-UIJGKTELSA-N 1 2 508.065 3.867 40 30 KHEBLO CN(c1ccccc1)c1ccc(/C=c2/s/c(=C(/C#N)C(=O)C(C)(C)C)n(CCC[NH+]3CCOCC3)c2=O)cc1 ZINC000102929637 555155586 /nfs/dbraw/zinc/15/55/86/555155586.db2.gz SKTBCXWIWNIPGZ-SLEMQQMUSA-N 1 2 544.721 3.518 40 30 KHEBLO O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N[NH+]=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000102983490 555189204 /nfs/dbraw/zinc/18/92/04/555189204.db2.gz AQJOBROMSWFKKB-LFVJCYFKSA-N 1 2 526.531 3.586 40 30 KHEBLO COc1ccccc1NS(=O)(=O)c1ccc(N[NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000102983849 555189711 /nfs/dbraw/zinc/18/97/11/555189711.db2.gz HKGVWFOPDWUTJA-PCLIKHOPSA-N 1 2 556.557 3.595 40 30 KHEBLO CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCCC2)C1 ZINC000103764064 555472462 /nfs/dbraw/zinc/47/24/62/555472462.db2.gz CLYIQWLKZRQSLB-CLCAUBNZSA-N 1 2 601.686 3.818 40 30 KHEBLO CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCCC2)C1 ZINC000103764067 555472323 /nfs/dbraw/zinc/47/23/23/555472323.db2.gz CLYIQWLKZRQSLB-FNVGFWRISA-N 1 2 601.686 3.818 40 30 KHEBLO CN1c2ccccc2C(C)(C)/C1=C\C=[NH+]\c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000105618715 571407932 /nfs/dbraw/zinc/40/79/32/571407932.db2.gz OSBQTVOGTYSRGT-BMQDXBPWSA-N 1 2 510.660 3.558 40 30 KHEBLO C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCn1cc[nH+]c1 ZINC000118919119 571445663 /nfs/dbraw/zinc/44/56/63/571445663.db2.gz YSGDYEWVBINIQR-ZNRCXUDMSA-N 1 2 553.700 3.545 40 30 KHEBLO COc1cccc(C/[NH+]=C/[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)c1OC ZINC000118920370 571445766 /nfs/dbraw/zinc/44/57/66/571445766.db2.gz CXVOPJQBVVUOTC-QHYHDUPQSA-N 1 2 553.696 3.988 40 30 KHEBLO COc1cccc(C/[NH+]=C/[C@]23CC[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)c1OC ZINC000118920371 571445756 /nfs/dbraw/zinc/44/57/56/571445756.db2.gz CXVOPJQBVVUOTC-AVXDQVDWSA-N 1 2 553.696 3.988 40 30 KHEBLO COc1cccc(C/[NH+]=C/[C@]23CC[C@@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)c1OC ZINC000118920372 571445729 /nfs/dbraw/zinc/44/57/29/571445729.db2.gz CXVOPJQBVVUOTC-JFOPJNCISA-N 1 2 553.696 3.988 40 30 KHEBLO COc1cc(C/[NH+]=C/[C@]23CC[C@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc(OC)c1OC ZINC000118920383 571445706 /nfs/dbraw/zinc/44/57/06/571445706.db2.gz XSVLJDXXHYPGBB-LCVFWYCSSA-N 1 2 583.722 3.996 40 30 KHEBLO COc1cc(C/[NH+]=C/[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc(OC)c1OC ZINC000118920384 571445760 /nfs/dbraw/zinc/44/57/60/571445760.db2.gz XSVLJDXXHYPGBB-VQDPEJGYSA-N 1 2 583.722 3.996 40 30 KHEBLO COc1cc(C/[NH+]=C/[C@]23CC[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc(OC)c1OC ZINC000118920385 571445702 /nfs/dbraw/zinc/44/57/02/571445702.db2.gz XSVLJDXXHYPGBB-XQEYLQQESA-N 1 2 583.722 3.996 40 30 KHEBLO COc1cc(C/[NH+]=C/[C@]23CC[C@@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc(OC)c1OC ZINC000118920387 571445725 /nfs/dbraw/zinc/44/57/25/571445725.db2.gz XSVLJDXXHYPGBB-UABWPREISA-N 1 2 583.722 3.996 40 30 KHEBLO COc1cc(C/[NH+]=C/[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc(OC)c1 ZINC000118920389 571445714 /nfs/dbraw/zinc/44/57/14/571445714.db2.gz LNGKSZJQAFXXSV-OMYXEKTKSA-N 1 2 553.696 3.988 40 30 KHEBLO COc1cc(C/[NH+]=C/[C@]23CC[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc(OC)c1 ZINC000118920390 571445754 /nfs/dbraw/zinc/44/57/54/571445754.db2.gz LNGKSZJQAFXXSV-WGHGJNAQSA-N 1 2 553.696 3.988 40 30 KHEBLO COc1cc(C/[NH+]=C/[C@]23CC[C@@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc(OC)c1 ZINC000118920391 571445691 /nfs/dbraw/zinc/44/56/91/571445691.db2.gz LNGKSZJQAFXXSV-QQLWQPPBSA-N 1 2 553.696 3.988 40 30 KHEBLO COc1ccc(C/[NH+]=C/[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc1OC ZINC000118920393 571445787 /nfs/dbraw/zinc/44/57/87/571445787.db2.gz XSSDYVBLIAUMQJ-QHYHDUPQSA-N 1 2 553.696 3.988 40 30 KHEBLO COc1ccc(C/[NH+]=C/[C@]23CC[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc1OC ZINC000118920394 571445762 /nfs/dbraw/zinc/44/57/62/571445762.db2.gz XSSDYVBLIAUMQJ-AVXDQVDWSA-N 1 2 553.696 3.988 40 30 KHEBLO COc1ccc(C/[NH+]=C/[C@]23CC[C@@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc1OC ZINC000118920395 571445752 /nfs/dbraw/zinc/44/57/52/571445752.db2.gz XSSDYVBLIAUMQJ-JFOPJNCISA-N 1 2 553.696 3.988 40 30 KHEBLO C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O ZINC000118921686 571446335 /nfs/dbraw/zinc/44/63/35/571446335.db2.gz SQFPENBTEPXXCZ-QFPKBOKBSA-N 1 2 637.814 3.894 40 30 KHEBLO C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O ZINC000118921687 571446339 /nfs/dbraw/zinc/44/63/39/571446339.db2.gz SQFPENBTEPXXCZ-ODGBVUORSA-N 1 2 637.814 3.894 40 30 KHEBLO C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O ZINC000118921688 571446300 /nfs/dbraw/zinc/44/63/00/571446300.db2.gz SQFPENBTEPXXCZ-RMMNJFPUSA-N 1 2 637.814 3.894 40 30 KHEBLO C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O ZINC000118921689 571446397 /nfs/dbraw/zinc/44/63/97/571446397.db2.gz SQFPENBTEPXXCZ-JWIZZRFRSA-N 1 2 637.814 3.894 40 30 KHEBLO O=[N+]([O-])c1ccc([N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCCC2)c1 ZINC000150385103 571468536 /nfs/dbraw/zinc/46/85/36/571468536.db2.gz GLDBULKLUWERNV-UXHLAJHPSA-N 1 2 637.675 3.784 40 30 KHEBLO C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)C[C@@H](C)O1 ZINC000150390058 571472320 /nfs/dbraw/zinc/47/23/20/571472320.db2.gz RMOVSLQAVOPMKG-UCJJUJPZSA-N 1 2 681.728 3.798 40 30 KHEBLO C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)C[C@H](C)O1 ZINC000150390064 571472340 /nfs/dbraw/zinc/47/23/40/571472340.db2.gz RMOVSLQAVOPMKG-UZUZSPPDSA-N 1 2 681.728 3.798 40 30 KHEBLO COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\s/c(=C(/C#N)C(=O)NCC[NH+]3CCOCC3)n(-c3ccc(C)c(Cl)c3)c2=O)cc1 ZINC000150467298 571508130 /nfs/dbraw/zinc/50/81/30/571508130.db2.gz XTNVDIUXQCADDI-FOYGOFTJSA-N 1 2 681.218 3.674 40 30 KHEBLO Cc1ccc(-n2c(=O)/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)s/c2=C(/C#N)C(=O)NCC[NH+]2CCOCC2)cc1C ZINC000150471383 571509545 /nfs/dbraw/zinc/50/95/45/571509545.db2.gz KVAYAAULXHOPFY-LREVOSPRSA-N 1 2 665.219 3.973 40 30 KHEBLO C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)C[C@H](C)O1 ZINC000163527659 571536462 /nfs/dbraw/zinc/53/64/62/571536462.db2.gz RMOVSLQAVOPMKG-XRFWZCAESA-N 1 2 681.728 3.798 40 30 KHEBLO CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O ZINC000257198659 572305984 /nfs/dbraw/zinc/30/59/84/572305984.db2.gz FPRYINMZQWLSPW-FNZHKYNWSA-N 1 2 638.802 3.900 40 30 KHEBLO CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O ZINC000257198660 572305986 /nfs/dbraw/zinc/30/59/86/572305986.db2.gz FPRYINMZQWLSPW-LLBKGGRKSA-N 1 2 638.802 3.900 40 30 KHEBLO CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O ZINC000257198661 572305968 /nfs/dbraw/zinc/30/59/68/572305968.db2.gz FPRYINMZQWLSPW-PNRWFODMSA-N 1 2 638.802 3.900 40 30 KHEBLO CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O ZINC000257198662 572305979 /nfs/dbraw/zinc/30/59/79/572305979.db2.gz FPRYINMZQWLSPW-RKTBUKHVSA-N 1 2 638.802 3.900 40 30 KHEBLO CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O ZINC000257199073 572306179 /nfs/dbraw/zinc/30/61/79/572306179.db2.gz RHESVOZCQUDOQI-FNZHKYNWSA-N 1 2 638.802 3.900 40 30 KHEBLO CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O ZINC000257199074 572306182 /nfs/dbraw/zinc/30/61/82/572306182.db2.gz RHESVOZCQUDOQI-LLBKGGRKSA-N 1 2 638.802 3.900 40 30 KHEBLO CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O ZINC000257199075 572306208 /nfs/dbraw/zinc/30/62/08/572306208.db2.gz RHESVOZCQUDOQI-PNRWFODMSA-N 1 2 638.802 3.900 40 30 KHEBLO CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=[NH+]/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O ZINC000257199076 572306200 /nfs/dbraw/zinc/30/62/00/572306200.db2.gz RHESVOZCQUDOQI-RKTBUKHVSA-N 1 2 638.802 3.900 40 30 KHEBLO CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@]21C(=O)Nc2ccc(Br)cc21 ZINC000261364765 572106866 /nfs/dbraw/zinc/10/68/66/572106866.db2.gz NNTPVTMRWCHEBI-IBGZPJMESA-O 1 2 536.229 3.852 40 30 KHEBLO CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000261364766 572107005 /nfs/dbraw/zinc/10/70/05/572107005.db2.gz NNTPVTMRWCHEBI-LJQANCHMSA-O 1 2 536.229 3.852 40 30 KHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc2c(cc1Br)OCO2 ZINC000261365699 572108359 /nfs/dbraw/zinc/10/83/59/572108359.db2.gz URIIZNKIZZXQSC-NRFANRHFSA-O 1 2 514.381 3.819 40 30 KHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc2c(cc1Br)OCO2 ZINC000261365700 572108600 /nfs/dbraw/zinc/10/86/00/572108600.db2.gz URIIZNKIZZXQSC-OAQYLSRUSA-O 1 2 514.381 3.819 40 30 KHEBLO CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000306120574 572143994 /nfs/dbraw/zinc/14/39/94/572143994.db2.gz HEQJUHLPFNQGJM-GSDHBNRESA-N 1 2 578.799 3.639 40 30 KHEBLO CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000306120574 572143990 /nfs/dbraw/zinc/14/39/90/572143990.db2.gz HEQJUHLPFNQGJM-GSDHBNRESA-N 1 2 578.799 3.639 40 30 KHEBLO CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000306120575 572144145 /nfs/dbraw/zinc/14/41/45/572144145.db2.gz HEQJUHLPFNQGJM-ZNZIZOMTSA-N 1 2 578.799 3.639 40 30 KHEBLO CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000306120575 572144142 /nfs/dbraw/zinc/14/41/42/572144142.db2.gz HEQJUHLPFNQGJM-ZNZIZOMTSA-N 1 2 578.799 3.639 40 30 KHEBLO C=CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC ZINC000408564524 572250677 /nfs/dbraw/zinc/25/06/77/572250677.db2.gz DHFRDZSDJLWXRA-JUBKJITFSA-N 1 2 502.365 3.981 40 30 KHEBLO C=CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC ZINC000408564525 572250731 /nfs/dbraw/zinc/25/07/31/572250731.db2.gz DHFRDZSDJLWXRA-KKNBWQJFSA-N 1 2 502.365 3.981 40 30 KHEBLO C=CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC ZINC000408564526 572250711 /nfs/dbraw/zinc/25/07/11/572250711.db2.gz DHFRDZSDJLWXRA-SIOMPCOHSA-N 1 2 502.365 3.981 40 30 KHEBLO C=CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC ZINC000408564528 572250693 /nfs/dbraw/zinc/25/06/93/572250693.db2.gz DHFRDZSDJLWXRA-VJOOLPTMSA-N 1 2 502.365 3.981 40 30 KHEBLO Cc1ccc(N[NH+]=C2C=CC(=O)C(C=NNc3nc(N4CCOCC4)nc(N4CCOCC4)n3)=C2)cc1C ZINC000408727471 1066562291 /nfs/dbraw/zinc/56/22/91/1066562291.db2.gz ZEAJBIISBGHHPZ-GADOICFASA-N 1 2 517.594 3.729 40 30 KHEBLO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000408957932 1066643761 /nfs/dbraw/zinc/64/37/61/1066643761.db2.gz USRGXIIKHWETEE-JDLHPZNBSA-N 1 2 604.708 3.681 40 30 KHEBLO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000408957933 1066643679 /nfs/dbraw/zinc/64/36/79/1066643679.db2.gz USRGXIIKHWETEE-LMLLFRCQSA-N 1 2 604.708 3.681 40 30 KHEBLO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000408957934 1066643660 /nfs/dbraw/zinc/64/36/60/1066643660.db2.gz USRGXIIKHWETEE-LXGKMXDOSA-N 1 2 604.708 3.681 40 30 KHEBLO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000408957935 1066643776 /nfs/dbraw/zinc/64/37/76/1066643776.db2.gz USRGXIIKHWETEE-NZWWBEKWSA-N 1 2 604.708 3.681 40 30 KHEBLO O=C(Cn1cc(/C=C2\SC(=Nc3ccccc3)N(CCC[NH+]3CCOCC3)C2=O)c2ccccc21)N1CCOCC1 ZINC000408960137 1066640139 /nfs/dbraw/zinc/64/01/39/1066640139.db2.gz CFIQUSAILDGGOZ-QBGQFJQCSA-N 1 2 573.719 3.826 40 30 KHEBLO O=C1/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC(=Nc2ccccc2)N1CCC[NH+]1CCOCC1 ZINC000409122638 1066732979 /nfs/dbraw/zinc/73/29/79/1066732979.db2.gz AMEUVRPSJXOWLU-CJDIEULWSA-N 1 2 510.635 3.989 40 30 KHEBLO COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(CCC[NH+]2CCOCC2)C1=O ZINC000409240566 1066273840 /nfs/dbraw/zinc/27/38/40/1066273840.db2.gz QMVOSBLIGBCSHJ-VTJSNHOUSA-N 1 2 522.671 3.858 40 30 KHEBLO C=C1N=C(Sc2nc(C)cc(C[NH2+]C)c2C#N)N[C@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000409337852 1066799323 /nfs/dbraw/zinc/79/93/23/1066799323.db2.gz XUDICCOQPDYJBG-JOCHJYFZSA-N 1 2 525.631 3.637 40 30 KHEBLO C=C1N=C(Sc2nc(C)cc(C[NH2+]C)c2C#N)N[C@@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000409337853 1066799181 /nfs/dbraw/zinc/79/91/81/1066799181.db2.gz XUDICCOQPDYJBG-QFIPXVFZSA-N 1 2 525.631 3.637 40 30 KHEBLO