smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1nc(Nc2ccc([NH+](C)C)cc2)c(C#N)c(-c2ccc(C)cc2)n1 ZINC000019820391 210300821 /nfs/dbraw/zinc/30/08/21/210300821.db2.gz ZCANZAQMENVNSF-UHFFFAOYSA-N 1 2 375.501 4.855 50 30 GJEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+](CC)CC)C2=O)c2ccccc21 ZINC000020648598 520740617 /nfs/dbraw/zinc/74/06/17/520740617.db2.gz XZCIVSGPKYDNDW-LPYMAVHISA-N 1 2 390.483 4.825 50 30 GJEALO CN(c1ccc([N+](=O)[O-])cc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1 ZINC000004359490 523642614 /nfs/dbraw/zinc/64/26/14/523642614.db2.gz LYIRXWXQQTUXKV-KGENOOAVSA-N 1 2 397.435 4.718 50 30 GJEALO C[C@@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2c[nH]c4ccccc24)O3)C1 ZINC000020650769 524231007 /nfs/dbraw/zinc/23/10/07/524231007.db2.gz CSQCFVSYVANDJX-MFLNWZAWSA-N 1 2 388.467 4.722 50 30 GJEALO C[C@@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2c[nH]c4ccccc24)O3)C1 ZINC000020650769 524231012 /nfs/dbraw/zinc/23/10/12/524231012.db2.gz CSQCFVSYVANDJX-MFLNWZAWSA-N 1 2 388.467 4.722 50 30 GJEALO Clc1ccc(C[NH+]2CCN(/N=C/c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000019879380 526945935 /nfs/dbraw/zinc/94/59/35/526945935.db2.gz VMQKJLKNLNYERK-WSDLNYQXSA-N 1 2 382.722 4.799 50 30 GJEALO Clc1ccccc1C[NH+]1CCN(/N=C/c2c(Cl)cccc2Cl)CC1 ZINC000019893311 526986891 /nfs/dbraw/zinc/98/68/91/526986891.db2.gz IJAPWXDJZXKUFX-WSDLNYQXSA-N 1 2 382.722 4.799 50 30 GJEALO CCOc1cc(/C=C/C(=O)c2ccc(-n3cc[nH+]c3)cc2)ccc1OC(F)F ZINC000006242518 570348013 /nfs/dbraw/zinc/34/80/13/570348013.db2.gz YOLMTYGCHMESMN-YCRREMRBSA-N 1 2 384.382 4.769 50 30 GJEALO Clc1ccc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)c(Cl)c1 ZINC000238937208 570427766 /nfs/dbraw/zinc/42/77/66/570427766.db2.gz UFRLNPZBGTZJEO-UHFFFAOYSA-N 1 2 382.722 4.799 50 30 GJEALO C=CC[N@@H+](Cn1nc(C)n(Cc2ccccc2)c1=S)[C@@H]1CCc2ccccc21 ZINC000032916164 518800562 /nfs/dbraw/zinc/80/05/62/518800562.db2.gz BHDZGJFXEZUOOM-JOCHJYFZSA-N 1 2 390.556 4.904 50 30 GJEALO C=CC[N@H+](Cn1nc(C)n(Cc2ccccc2)c1=S)[C@@H]1CCc2ccccc21 ZINC000032916164 518800570 /nfs/dbraw/zinc/80/05/70/518800570.db2.gz BHDZGJFXEZUOOM-JOCHJYFZSA-N 1 2 390.556 4.904 50 30 GJEALO CCOC(=O)c1c(C)oc2c1C(=CNc1[nH+]cccc1C)C(=O)c1ccccc1-2 ZINC000100752543 521401949 /nfs/dbraw/zinc/40/19/49/521401949.db2.gz DASZLDJKUVRYRL-ATVHPVEESA-N 1 2 388.423 4.784 50 30 GJEALO CCC(CC)[NH+]1C/C(=C\c2cccc(O)c2)C(=O)/C(=C/c2cccc(O)c2)C1 ZINC000096316129 521565003 /nfs/dbraw/zinc/56/50/03/521565003.db2.gz MYXABJKGMCJTEV-AYKLPDECSA-N 1 2 377.484 4.638 50 30 GJEALO COc1ccc(-c2csc(NC(=O)C[N@H+](C)Cc3ccc(F)cc3)n2)cc1 ZINC000049563406 570270198 /nfs/dbraw/zinc/27/01/98/570270198.db2.gz SCERVXFVJOEGLO-UHFFFAOYSA-N 1 2 385.464 4.678 50 30 GJEALO COc1ccc(-c2csc(NC(=O)C[N@@H+](C)Cc3ccc(F)cc3)n2)cc1 ZINC000049563406 570270201 /nfs/dbraw/zinc/27/02/01/570270201.db2.gz SCERVXFVJOEGLO-UHFFFAOYSA-N 1 2 385.464 4.678 50 30 GJEALO FC(F)(F)c1ccccc1C=NN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000244795647 570433606 /nfs/dbraw/zinc/43/36/06/570433606.db2.gz RKVOPXLPFFUWDS-UHFFFAOYSA-N 1 2 381.829 4.511 50 30 GJEALO N#CCCN(C(=O)C[N@@H+]1CCC[C@@H]1c1ccccc1Cl)c1ccccc1F ZINC000057992798 570705767 /nfs/dbraw/zinc/70/57/67/570705767.db2.gz PRRNVKUDFCLBNV-LJQANCHMSA-N 1 2 385.870 4.563 50 30 GJEALO N#CCCN(C(=O)C[N@H+]1CCC[C@@H]1c1ccccc1Cl)c1ccccc1F ZINC000057992798 570705770 /nfs/dbraw/zinc/70/57/70/570705770.db2.gz PRRNVKUDFCLBNV-LJQANCHMSA-N 1 2 385.870 4.563 50 30 GJEALO Cc1ccc[nH+]c1CCn1cnc(-c2ccccc2)c1-c1ccc(C#CCO)cc1 ZINC000065386442 571000715 /nfs/dbraw/zinc/00/07/15/571000715.db2.gz TUCIOARZWSRHHK-UHFFFAOYSA-N 1 2 393.490 4.507 50 30 GJEALO C=CC/[NH+]=C/[C@@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)OCC)C1 ZINC000025953092 518684760 /nfs/dbraw/zinc/68/47/60/518684760.db2.gz DAPOQCKOSVNOIF-QKIXXSFTSA-N 1 2 396.512 4.539 50 30 GJEALO CC[NH+](CC)c1ccc(NN=C(C#N)c2nc(-c3ccccc3)cs2)cc1 ZINC000004977878 520912718 /nfs/dbraw/zinc/91/27/18/520912718.db2.gz KUHAPIXHTWKBDE-NCELDCMTSA-N 1 2 375.501 4.996 50 30 GJEALO CC[NH+](CC)c1ccc(NN=C(C#N)c2nc(-c3ccccc3)cs2)cc1 ZINC000004247122 520912783 /nfs/dbraw/zinc/91/27/83/520912783.db2.gz KUHAPIXHTWKBDE-PLRJNAJWSA-N 1 2 375.501 4.996 50 30 GJEALO CCCC(=O)NC1=NN2C(=[NH+]C(c3ccc(Cl)cc3)=C[C@H]2c2ccccc2)N1 ZINC000017016890 521658435 /nfs/dbraw/zinc/65/84/35/521658435.db2.gz DFIBJYKWLPSXIG-SFHVURJKSA-N 1 2 393.878 4.725 50 30 GJEALO O=C1C(=Nc2cc(Cl)cc(Cl)c2)c2ccccc2N1C[NH+]1CCCCC1 ZINC000252600766 570478507 /nfs/dbraw/zinc/47/85/07/570478507.db2.gz DUPNLDISSGFARS-UHFFFAOYSA-N 1 2 388.298 4.904 50 30 GJEALO CCn1c(CCc2ccc(NC(=O)c3ccc(C#N)cc3)cc2)[nH+]c2ccccc21 ZINC000032960748 570530811 /nfs/dbraw/zinc/53/08/11/570530811.db2.gz SEQGMXCNWFJIKI-UHFFFAOYSA-N 1 2 394.478 4.965 50 30 GJEALO CCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(F)cc1 ZINC000004331403 570575152 /nfs/dbraw/zinc/57/51/52/570575152.db2.gz FXLXLXQECPKERX-OAHLLOKOSA-N 1 2 398.507 4.511 50 30 GJEALO C[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C=[NH+]Nc2ccc([N+](=O)[O-])cc2)[C@@H](C)C1 ZINC000015188149 570884652 /nfs/dbraw/zinc/88/46/52/570884652.db2.gz QJPIVVWFQDOUMI-HLACBESGSA-N 1 2 397.435 4.574 50 30 GJEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccnc1)O2 ZINC000020647064 520496572 /nfs/dbraw/zinc/49/65/72/520496572.db2.gz CQENVNKHXTWHBJ-STZFKDTASA-N 1 2 380.488 4.806 50 30 GJEALO Cc1ccc([C@@H]2[NH+]=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CCC3)cc1 ZINC000005900224 570461139 /nfs/dbraw/zinc/46/11/39/570461139.db2.gz LEBDOVIYRRYSPU-FQEVSTJZSA-N 1 2 388.496 4.724 50 30 GJEALO CCCCc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCCCC3)C2=O)cc1 ZINC000105491832 570926793 /nfs/dbraw/zinc/92/67/93/570926793.db2.gz CZZKYHHKUMQJIT-BZZOAKBMSA-N 1 2 375.516 4.940 50 30 GJEALO CCc1ccc(NC(NC(=O)c2cccc(Cl)c2)=[NH+]Cc2ccncc2)cc1 ZINC000045940354 571001338 /nfs/dbraw/zinc/00/13/38/571001338.db2.gz WSAOOPXZXZBPIC-UHFFFAOYSA-N 1 2 392.890 4.505 50 30 GJEALO N[NH+]=C1C[C@H](c2ccccc2)Cc2[nH]nc(Nc3cccc(C(F)(F)F)c3)c21 ZINC000006161341 204169156 /nfs/dbraw/zinc/16/91/56/204169156.db2.gz MXKCZPXAAMNDFV-MTYCDVOVSA-N 1 2 385.393 4.565 50 30 GJEALO C[N@H+](CC(=O)Nc1ccccc1C#N)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000007988314 204257869 /nfs/dbraw/zinc/25/78/69/204257869.db2.gz RXYYYHBJDKPDSG-UHFFFAOYSA-N 1 2 379.847 4.542 50 30 GJEALO C[N@@H+](CC(=O)Nc1ccccc1C#N)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000007988314 204257872 /nfs/dbraw/zinc/25/78/72/204257872.db2.gz RXYYYHBJDKPDSG-UHFFFAOYSA-N 1 2 379.847 4.542 50 30 GJEALO Cc1c(C)n(C2CCCCC2)c(NC(=O)C[N@@H+](C)Cc2ccsc2)c1C#N ZINC000021672165 210390331 /nfs/dbraw/zinc/39/03/31/210390331.db2.gz BJUZOEBBFZCBTO-UHFFFAOYSA-N 1 2 384.549 4.614 50 30 GJEALO Cc1c(C)n(C2CCCCC2)c(NC(=O)C[N@H+](C)Cc2ccsc2)c1C#N ZINC000021672165 210390336 /nfs/dbraw/zinc/39/03/36/210390336.db2.gz BJUZOEBBFZCBTO-UHFFFAOYSA-N 1 2 384.549 4.614 50 30 GJEALO CC1CC[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4ccccc4o2)O3)CC1 ZINC000013735530 521022565 /nfs/dbraw/zinc/02/25/65/521022565.db2.gz AECJGBKHFURGOP-XKZIYDEJSA-N 1 2 389.451 4.987 50 30 biogenic GJEALO Clc1ccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1Cl ZINC000019790552 526939346 /nfs/dbraw/zinc/93/93/46/526939346.db2.gz QAIIMHSMRAHPMJ-WSDLNYQXSA-N 1 2 382.722 4.799 50 30 GJEALO FC(F)(F)c1ccccc1/C=N/N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000012561006 527686895 /nfs/dbraw/zinc/68/68/95/527686895.db2.gz RKVOPXLPFFUWDS-ZMOGYAJESA-N 1 2 381.829 4.511 50 30 GJEALO CCC[NH+](CCC)c1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1 ZINC000032777914 570394785 /nfs/dbraw/zinc/39/47/85/570394785.db2.gz GDWGAJCJDYNIHL-YRNVUSSQSA-N 1 2 378.472 4.540 50 30 GJEALO CCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(F)cc1 ZINC000004331401 570575095 /nfs/dbraw/zinc/57/50/95/570575095.db2.gz FXLXLXQECPKERX-HNNXBMFYSA-N 1 2 398.507 4.511 50 30 GJEALO N#Cc1c(Cl)nc(NC2CCCCC2)c2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000013512949 210065644 /nfs/dbraw/zinc/06/56/44/210065644.db2.gz LZQVWYQWHQZPMP-UHFFFAOYSA-N 1 2 380.923 4.910 50 30 GJEALO N#Cc1c(Cl)nc(NC2CCCCC2)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000013512949 210065648 /nfs/dbraw/zinc/06/56/48/210065648.db2.gz LZQVWYQWHQZPMP-UHFFFAOYSA-N 1 2 380.923 4.910 50 30 GJEALO CCN1CCCc2cc(C=[NH+]NC(=S)Nc3ccccc3SC)ccc21 ZINC000003036791 521659796 /nfs/dbraw/zinc/65/97/96/521659796.db2.gz PJOMGFXUTCAHRW-KGENOOAVSA-N 1 2 384.574 4.502 50 30 GJEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCC3)C2=O)c2ccccc21 ZINC000028182847 523307179 /nfs/dbraw/zinc/30/71/79/523307179.db2.gz VAJAEOOFQGHUQN-XKZIYDEJSA-N 1 2 388.467 4.579 50 30 GJEALO COc1ccccc1/C=C/C=C1\Oc2c(ccc(O)c2C[NH+]2CCCCC2)C1=O ZINC000020518910 524316428 /nfs/dbraw/zinc/31/64/28/524316428.db2.gz RZHAGHCGZZAUND-TUVYINGVSA-N 1 2 391.467 4.559 50 30 GJEALO CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=[NH+][C@H]2c1ccccc1 ZINC000009088632 570548530 /nfs/dbraw/zinc/54/85/30/570548530.db2.gz LILDHWLKMFJNRO-FQEVSTJZSA-N 1 2 386.455 4.583 50 30 GJEALO Cc1ccsc1/C=C1\Oc2c(ccc(O)c2C[N@H+]2C[C@H](C)C[C@H](C)C2)C1=O ZINC000013654042 570665172 /nfs/dbraw/zinc/66/51/72/570665172.db2.gz HJDUMLWRGSDYTN-NEHIUCFPSA-N 1 2 383.513 4.856 50 30 biogenic GJEALO Cc1ccsc1/C=C1\Oc2c(ccc(O)c2C[N@@H+]2C[C@H](C)C[C@H](C)C2)C1=O ZINC000013654042 570665177 /nfs/dbraw/zinc/66/51/77/570665177.db2.gz HJDUMLWRGSDYTN-NEHIUCFPSA-N 1 2 383.513 4.856 50 30 biogenic GJEALO CC[C@@H](c1nnc(SCc2ccc(C#N)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000003552628 209444813 /nfs/dbraw/zinc/44/48/13/209444813.db2.gz IUZLTVGEJYZAEV-FQEVSTJZSA-N 1 2 391.544 4.503 50 30 GJEALO CCCC(=O)NC1=NN2C(=[NH+]C(c3ccc(Cl)cc3)=C[C@@H]2c2ccccc2)N1 ZINC000017016887 521657918 /nfs/dbraw/zinc/65/79/18/521657918.db2.gz DFIBJYKWLPSXIG-GOSISDBHSA-N 1 2 393.878 4.725 50 30 GJEALO Clc1ccc(C[NH+]2CCN(/N=C/c3ccc(Cl)cc3Cl)CC2)cc1 ZINC000019879408 526946316 /nfs/dbraw/zinc/94/63/16/526946316.db2.gz NKMRGOJPBVDKPP-WSDLNYQXSA-N 1 2 382.722 4.799 50 30 GJEALO FC(F)(F)c1ccccc1/C=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000019826056 527687248 /nfs/dbraw/zinc/68/72/48/527687248.db2.gz GHTFIZNFTPPURX-ZMOGYAJESA-N 1 2 381.829 4.511 50 30 GJEALO CC(C)Oc1ccc([N+](=O)[O-])cc1C[N@@H+]1CCC[C@H]1[C@@H](C#N)c1ccccc1 ZINC000072305032 570515379 /nfs/dbraw/zinc/51/53/79/570515379.db2.gz BLILEXZWJJKGLN-SFTDATJTSA-N 1 2 379.460 4.654 50 30 GJEALO CC(C)Oc1ccc([N+](=O)[O-])cc1C[N@H+]1CCC[C@H]1[C@@H](C#N)c1ccccc1 ZINC000072305032 570515382 /nfs/dbraw/zinc/51/53/82/570515382.db2.gz BLILEXZWJJKGLN-SFTDATJTSA-N 1 2 379.460 4.654 50 30 GJEALO O=C(C[NH+]1CCCCC1)Nc1ncc(Cc2ccc(Br)cc2)s1 ZINC000051364649 570669165 /nfs/dbraw/zinc/66/91/65/570669165.db2.gz WCSRLWGVGDFYEW-UHFFFAOYSA-N 1 2 394.338 4.570 50 30 GJEALO C[N@H+](CC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1ccc(Cl)s1 ZINC000008749881 570681312 /nfs/dbraw/zinc/68/13/12/570681312.db2.gz PYQKKEJGXYLCBH-UHFFFAOYSA-N 1 2 393.965 4.674 50 30 GJEALO C[N@@H+](CC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1ccc(Cl)s1 ZINC000008749881 570681316 /nfs/dbraw/zinc/68/13/16/570681316.db2.gz PYQKKEJGXYLCBH-UHFFFAOYSA-N 1 2 393.965 4.674 50 30 GJEALO CCCCCCCc1ccc(C(=O)Cn2c3ccccc3[nH+]c2NCCO)cc1 ZINC000001797293 209339409 /nfs/dbraw/zinc/33/94/09/209339409.db2.gz PYGWNMMWIPZTKQ-UHFFFAOYSA-N 1 2 393.531 4.836 50 30 GJEALO Cc1ccc(-c2cc(O)c3c(c2)C[N@@H+](Cc2cccc(C#N)c2)CCO3)s1 ZINC000067724030 211019756 /nfs/dbraw/zinc/01/97/56/211019756.db2.gz PAOCXLQIUJYOLD-UHFFFAOYSA-N 1 2 376.481 4.695 50 30 GJEALO Cc1ccc(-c2cc(O)c3c(c2)C[N@H+](Cc2cccc(C#N)c2)CCO3)s1 ZINC000067724030 211019758 /nfs/dbraw/zinc/01/97/58/211019758.db2.gz PAOCXLQIUJYOLD-UHFFFAOYSA-N 1 2 376.481 4.695 50 30 GJEALO C=CC[N@@H+](Cn1nc(C)n(Cc2ccccc2)c1=S)[C@H]1CCc2ccccc21 ZINC000032916165 518800538 /nfs/dbraw/zinc/80/05/38/518800538.db2.gz BHDZGJFXEZUOOM-QFIPXVFZSA-N 1 2 390.556 4.904 50 30 GJEALO C=CC[N@H+](Cn1nc(C)n(Cc2ccccc2)c1=S)[C@H]1CCc2ccccc21 ZINC000032916165 518800546 /nfs/dbraw/zinc/80/05/46/518800546.db2.gz BHDZGJFXEZUOOM-QFIPXVFZSA-N 1 2 390.556 4.904 50 30 GJEALO [NH2+]=C(CSc1ccc(Cl)cc1)NOC(=O)c1ccc(C(F)(F)F)cc1 ZINC000004394423 526814812 /nfs/dbraw/zinc/81/48/12/526814812.db2.gz LEALRQGBGATGPV-UHFFFAOYSA-N 1 2 388.798 4.580 50 30 GJEALO Cc1sc2nc(C[NH+]3CCCCC3)nc(Oc3ccc(C#N)cc3)c2c1C ZINC000012904950 570289476 /nfs/dbraw/zinc/28/94/76/570289476.db2.gz JMCSLRZKVVCHAU-UHFFFAOYSA-N 1 2 378.501 4.958 50 30 GJEALO CCCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccccc1 ZINC000044973478 570985054 /nfs/dbraw/zinc/98/50/54/570985054.db2.gz RSUGNIJRZKUJOE-INIZCTEOSA-N 1 2 394.544 4.762 50 30 GJEALO Cc1ccc(NC(NC(=O)c2cccc(Cl)c2)=[NH+]Cc2ccncc2)cc1C ZINC000045940335 571001449 /nfs/dbraw/zinc/00/14/49/571001449.db2.gz MHYKSWPDDOTRTO-UHFFFAOYSA-N 1 2 392.890 4.559 50 30 GJEALO Cc1cc(N[NH+]=Cc2ccc(N(C)C)cc2)c2cc(Br)ccc2n1 ZINC000005180589 204118307 /nfs/dbraw/zinc/11/83/07/204118307.db2.gz SHUASIPODXUPQZ-CIAFOILYSA-N 1 2 383.293 4.818 50 30 GJEALO C=CCN(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)C(=O)CC(C)C ZINC000006690147 209142521 /nfs/dbraw/zinc/14/25/21/209142521.db2.gz VHDGFDSATCWTHZ-UHFFFAOYSA-N 1 2 380.319 4.799 50 30 GJEALO CC(C)Oc1ccc([N+](=O)[O-])cc1C[N@@H+]1CCC[C@@H]1[C@@H](C#N)c1ccccc1 ZINC000072305031 570515090 /nfs/dbraw/zinc/51/50/90/570515090.db2.gz BLILEXZWJJKGLN-LEWJYISDSA-N 1 2 379.460 4.654 50 30 GJEALO CC(C)Oc1ccc([N+](=O)[O-])cc1C[N@H+]1CCC[C@@H]1[C@@H](C#N)c1ccccc1 ZINC000072305031 570515092 /nfs/dbraw/zinc/51/50/92/570515092.db2.gz BLILEXZWJJKGLN-LEWJYISDSA-N 1 2 379.460 4.654 50 30 GJEALO O=C1CCCC2=C1[C@H](c1ccc(F)cc1)[NH+]=C(Nc1nc3ccccc3s1)N2 ZINC000005906237 204157104 /nfs/dbraw/zinc/15/71/04/204157104.db2.gz RFROMTHAXRSRMI-IBGZPJMESA-N 1 2 392.459 4.555 50 30 GJEALO C=CCN(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C(=O)CC(C)C ZINC000006689868 209143050 /nfs/dbraw/zinc/14/30/50/209143050.db2.gz GJCICXHFPLBOSM-UHFFFAOYSA-N 1 2 380.319 4.799 50 30 GJEALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1c(F)cccc1F ZINC000082117112 527588312 /nfs/dbraw/zinc/58/83/12/527588312.db2.gz WLGUXCKVGBJSHN-KRWDZBQOSA-N 1 2 388.414 4.551 50 30 GJEALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1c(F)cccc1F ZINC000082117112 527588318 /nfs/dbraw/zinc/58/83/18/527588318.db2.gz WLGUXCKVGBJSHN-KRWDZBQOSA-N 1 2 388.414 4.551 50 30 GJEALO Cc1sc(NC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)c(C#N)c1C ZINC000004335213 570574604 /nfs/dbraw/zinc/57/46/04/570574604.db2.gz QXUIZCVWBITMEP-UHFFFAOYSA-N 1 2 389.524 4.878 50 30 GJEALO CCCCN(CC)c1ccc(/C=[NH+]\NC(=S)Nc2cccc(OC)c2)cc1 ZINC000033096932 570809752 /nfs/dbraw/zinc/80/97/52/570809752.db2.gz BEDSCAZKCAMOCY-JWGURIENSA-N 1 2 384.549 4.642 50 30 GJEALO C(=NN=c1cc(N2CCCCCC2)[nH]c(N2CCCCCC2)[nH+]1)c1ccccc1 ZINC000033921650 518380973 /nfs/dbraw/zinc/38/09/73/518380973.db2.gz DZLCPDKSRYZORF-CLCOLTQESA-N 1 2 392.551 4.683 50 30 GJEALO C=CCN(C(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1)c1ccccc1 ZINC000037215206 518731277 /nfs/dbraw/zinc/73/12/77/518731277.db2.gz AYZPZFJHVQNWKO-JOCHJYFZSA-N 1 2 394.565 4.976 50 30 GJEALO C=CCN(C(=O)C[N@H+]1CCc2sccc2[C@@H]1c1cccs1)c1ccccc1 ZINC000037215206 518731280 /nfs/dbraw/zinc/73/12/80/518731280.db2.gz AYZPZFJHVQNWKO-JOCHJYFZSA-N 1 2 394.565 4.976 50 30 GJEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+](CC)CC)C2=O)c2ccccc21 ZINC000028182786 520741222 /nfs/dbraw/zinc/74/12/22/520741222.db2.gz XZCIVSGPKYDNDW-XKZIYDEJSA-N 1 2 390.483 4.825 50 30 GJEALO CCC(CC)[NH+]1C/C(=C/c2cccc(O)c2)C(=O)/C(=C\c2cccc(O)c2)C1 ZINC000096316128 521561114 /nfs/dbraw/zinc/56/11/14/521561114.db2.gz MYXABJKGMCJTEV-YZLQMOBTSA-N 1 2 377.484 4.638 50 30 GJEALO CCc1cccc(CC)c1NC(=O)CN1C[C@@H](C)S/C1=[NH+]\C1CCCCC1 ZINC000101869076 524067960 /nfs/dbraw/zinc/06/79/60/524067960.db2.gz DCFKXXAVYVHYGX-KJXVGZKYSA-N 1 2 387.593 4.876 50 30 GJEALO Clc1cccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)c1Cl ZINC000019419390 526974342 /nfs/dbraw/zinc/97/43/42/526974342.db2.gz LRXTUODYFGSZOW-WSDLNYQXSA-N 1 2 382.722 4.799 50 30 GJEALO N#CCCN(C(=O)C[N@@H+]1CCC[C@@H]1c1cccc(Cl)c1)c1ccccc1F ZINC000058014238 570707285 /nfs/dbraw/zinc/70/72/85/570707285.db2.gz INFWRHPPVHXGGL-LJQANCHMSA-N 1 2 385.870 4.563 50 30 GJEALO N#CCCN(C(=O)C[N@H+]1CCC[C@@H]1c1cccc(Cl)c1)c1ccccc1F ZINC000058014238 570707287 /nfs/dbraw/zinc/70/72/87/570707287.db2.gz INFWRHPPVHXGGL-LJQANCHMSA-N 1 2 385.870 4.563 50 30 GJEALO O=[N+]([O-])c1cc(Nc2ccccc2)c(C=[NH+]Nc2ccccc2)c([N+](=O)[O-])c1 ZINC000004543889 570855674 /nfs/dbraw/zinc/85/56/74/570855674.db2.gz RYFDSZUDQQZGHP-DEDYPNTBSA-N 1 2 377.360 4.693 50 30 GJEALO O=C1c2ccc(O)c(C[NH+]3CCCCC3)c2O/C1=C\c1c(F)cccc1Cl ZINC000002194694 570996325 /nfs/dbraw/zinc/99/63/25/570996325.db2.gz GYKVLUNMEYCBJS-ODLFYWEKSA-N 1 2 387.838 4.787 50 30 GJEALO Cc1ccc([C@H]2[NH+]=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CCC3)cc1 ZINC000005900200 204157476 /nfs/dbraw/zinc/15/74/76/204157476.db2.gz LEBDOVIYRRYSPU-HXUWFJFHSA-N 1 2 388.496 4.724 50 30 GJEALO C=CCn1c2ccccc2nc1-c1c(-c2ccccc2)ncn1CCc1c[nH]c[nH+]1 ZINC000067739964 519267530 /nfs/dbraw/zinc/26/75/30/519267530.db2.gz XWTZJFQYINASFR-UHFFFAOYSA-N 1 2 394.482 4.719 50 30 GJEALO C=CCn1c2ccccc2nc1-c1c(-c2ccccc2)ncn1CCc1c[nH+]c[nH]1 ZINC000067739964 519267536 /nfs/dbraw/zinc/26/75/36/519267536.db2.gz XWTZJFQYINASFR-UHFFFAOYSA-N 1 2 394.482 4.719 50 30 GJEALO CC(C)C[NH+](Cc1c2c(ccc1O)C(=O)/C(=C/c1cccnc1)O2)CC(C)C ZINC000020518871 519718286 /nfs/dbraw/zinc/71/82/86/519718286.db2.gz SWPUZFZJGPFIEY-FBHDLOMBSA-N 1 2 380.488 4.517 50 30 GJEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(OC)c1)O2 ZINC000020648353 521648240 /nfs/dbraw/zinc/64/82/40/521648240.db2.gz JQJHXIVTZQTJJO-STZFKDTASA-N 1 2 381.472 4.639 50 30 GJEALO Cc1cc(O)c(C[NH2+]Cc2cccs2)c2c1C(=O)/C(=C/c1cccs1)O2 ZINC000094993334 525323486 /nfs/dbraw/zinc/32/34/86/525323486.db2.gz KNQSADIQIGGERG-MFOYZWKCSA-N 1 2 383.494 4.730 50 30 GJEALO CCc1cccc2c1ncc(C#N)c2N[C@@H](c1[nH+]ccn1C)c1cccc(OC)c1 ZINC000032932691 570945553 /nfs/dbraw/zinc/94/55/53/570945553.db2.gz TWMDNDICULJTPA-HSZRJFAPSA-N 1 2 397.482 4.612 50 30 GJEALO Cc1ccc(C)c(NC(=S)N[C@@H](C)[C@@H](c2cccs2)[NH+]2CCOCC2)c1 ZINC000023182194 570945705 /nfs/dbraw/zinc/94/57/05/570945705.db2.gz BYQUCLIJNMMBOX-LPHOPBHVSA-N 1 2 389.590 4.525 50 30 GJEALO O=C1c2ccc(O)c(C[NH+]3CCCCCC3)c2O/C1=C\c1c[nH]c2ccccc12 ZINC000002325006 209228369 /nfs/dbraw/zinc/22/83/69/209228369.db2.gz IARYZBOIUVHJGF-XKZIYDEJSA-N 1 2 388.467 4.866 50 30 in-vitro GJEALO CC1CC[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2c[nH]c4ccccc24)O3)CC1 ZINC000020646383 521023660 /nfs/dbraw/zinc/02/36/60/521023660.db2.gz NWFINDBGMSEMCY-UUYOSTAYSA-N 1 2 388.467 4.722 50 30 GJEALO CCOc1ccccc1/C=C1\Oc2c(ccc(O)c2C[N@@H+]2CCCC[C@H]2C)C1=O ZINC000020649348 521448027 /nfs/dbraw/zinc/44/80/27/521448027.db2.gz FNCSVANLNYWTRD-LRSOKBAUSA-N 1 2 393.483 4.782 50 30 GJEALO CCOc1ccccc1/C=C1\Oc2c(ccc(O)c2C[N@H+]2CCCC[C@H]2C)C1=O ZINC000020649348 521448035 /nfs/dbraw/zinc/44/80/35/521448035.db2.gz FNCSVANLNYWTRD-LRSOKBAUSA-N 1 2 393.483 4.782 50 30 GJEALO C[N@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccs1)O2 ZINC000020503206 523344412 /nfs/dbraw/zinc/34/44/12/523344412.db2.gz IZYDUKGRIQDCAW-NDENLUEZSA-N 1 2 377.465 4.702 50 30 GJEALO C[N@@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccs1)O2 ZINC000020503206 523344420 /nfs/dbraw/zinc/34/44/20/523344420.db2.gz IZYDUKGRIQDCAW-NDENLUEZSA-N 1 2 377.465 4.702 50 30 GJEALO CCc1cccc(CC)c1NC(=O)CN1C[C@@H](C)S/C1=[NH+]/C1CCCCC1 ZINC000013140398 524068063 /nfs/dbraw/zinc/06/80/63/524068063.db2.gz DCFKXXAVYVHYGX-PXFSWQRTSA-N 1 2 387.593 4.876 50 30 GJEALO Cc1cc(O)c(C[NH+]2CCCC2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000020648388 525317051 /nfs/dbraw/zinc/31/70/51/525317051.db2.gz SQQOTSFFQGFQNR-NDENLUEZSA-N 1 2 375.424 4.659 50 30 biogenic GJEALO C[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1c[nH]c3ccccc13)O2 ZINC000020646514 526251386 /nfs/dbraw/zinc/25/13/86/526251386.db2.gz FYZNPPNUOODOIU-QZDMBBGESA-N 1 2 388.467 4.864 50 30 GJEALO C[C@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1c[nH]c3ccccc13)O2 ZINC000020646514 526251390 /nfs/dbraw/zinc/25/13/90/526251390.db2.gz FYZNPPNUOODOIU-QZDMBBGESA-N 1 2 388.467 4.864 50 30 GJEALO C[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2C=[NH+]Nc2ccc([N+](=O)[O-])cc2)[C@H](C)C1 ZINC000252625426 570479054 /nfs/dbraw/zinc/47/90/54/570479054.db2.gz QJPIVVWFQDOUMI-HUUCEWRRSA-N 1 2 397.435 4.574 50 30 GJEALO CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=[NH+][C@@H]2c1ccccc1 ZINC000009088633 570548437 /nfs/dbraw/zinc/54/84/37/570548437.db2.gz LILDHWLKMFJNRO-HXUWFJFHSA-N 1 2 386.455 4.583 50 30 GJEALO C[C@H](c1nnc(SCc2ccccc2C#N)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000007015731 570741555 /nfs/dbraw/zinc/74/15/55/570741555.db2.gz MANXDLGTLNPTDS-CQSZACIVSA-N 1 2 397.935 4.707 50 30 GJEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1c[nH]c3ccccc13)O2 ZINC000020646957 520416973 /nfs/dbraw/zinc/41/69/73/520416973.db2.gz MEZKOXOGDHXLFS-MTJSOVHGSA-N 1 2 376.456 4.722 50 30 GJEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1c[nH]c3ccccc13)O2 ZINC000020646957 520416985 /nfs/dbraw/zinc/41/69/85/520416985.db2.gz MEZKOXOGDHXLFS-MTJSOVHGSA-N 1 2 376.456 4.722 50 30 GJEALO CCc1cccc2c1ncc(C#N)c2N[C@H](c1[nH+]ccn1C)c1cccc(OC)c1 ZINC000032932690 570945513 /nfs/dbraw/zinc/94/55/13/570945513.db2.gz TWMDNDICULJTPA-QHCPKHFHSA-N 1 2 397.482 4.612 50 30 GJEALO C=CC[N@H+](Cc1ccc([C@@H]2CCCO2)s1)Cc1nc(-c2ccccc2)no1 ZINC000063856925 212072181 /nfs/dbraw/zinc/07/21/81/212072181.db2.gz PTAYOJQJXJAVBS-SFHVURJKSA-N 1 2 381.501 4.838 50 30 GJEALO C=CC[N@@H+](Cc1ccc([C@@H]2CCCO2)s1)Cc1nc(-c2ccccc2)no1 ZINC000063856925 212072185 /nfs/dbraw/zinc/07/21/85/212072185.db2.gz PTAYOJQJXJAVBS-SFHVURJKSA-N 1 2 381.501 4.838 50 30 GJEALO [NH2+]=C(COc1ccc(Cl)cc1Cl)NOC(=O)Nc1ccc(Cl)cc1 ZINC000004391730 204043582 /nfs/dbraw/zinc/04/35/82/204043582.db2.gz JRRFJAOZKUYNOF-UHFFFAOYSA-N 1 2 388.638 4.547 50 30 GJEALO C=CCN(C(=O)C[N@@H+]1CCc2sccc2[C@H]1c1cccs1)c1ccccc1 ZINC000036447632 518732677 /nfs/dbraw/zinc/73/26/77/518732677.db2.gz AYZPZFJHVQNWKO-QFIPXVFZSA-N 1 2 394.565 4.976 50 30 GJEALO C=CCN(C(=O)C[N@H+]1CCc2sccc2[C@H]1c1cccs1)c1ccccc1 ZINC000036447632 518732679 /nfs/dbraw/zinc/73/26/79/518732679.db2.gz AYZPZFJHVQNWKO-QFIPXVFZSA-N 1 2 394.565 4.976 50 30 GJEALO C[C@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4ccccc4o2)O3)C1 ZINC000020646614 524091578 /nfs/dbraw/zinc/09/15/78/524091578.db2.gz AKGDYBVHNXMFTN-QZDMBBGESA-N 1 2 389.451 4.987 50 30 biogenic GJEALO C[C@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4ccccc4o2)O3)C1 ZINC000020646614 524091585 /nfs/dbraw/zinc/09/15/85/524091585.db2.gz AKGDYBVHNXMFTN-QZDMBBGESA-N 1 2 389.451 4.987 50 30 biogenic GJEALO C[C@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2c[nH]c4ccccc24)O3)C1 ZINC000020650772 524093272 /nfs/dbraw/zinc/09/32/72/524093272.db2.gz CSQCFVSYVANDJX-PWKYRQDESA-N 1 2 388.467 4.722 50 30 GJEALO C[C@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2c[nH]c4ccccc24)O3)C1 ZINC000020650772 524093277 /nfs/dbraw/zinc/09/32/77/524093277.db2.gz CSQCFVSYVANDJX-PWKYRQDESA-N 1 2 388.467 4.722 50 30 GJEALO O=C(C=Cc1ccccc1OC(F)F)c1ccc(NC2=[NH+]CCCS2)cc1 ZINC000033472272 527659380 /nfs/dbraw/zinc/65/93/80/527659380.db2.gz DHNJXFSJCFPRNY-FLIBITNWSA-N 1 2 388.439 4.898 50 30 GJEALO FC(F)(F)c1ccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000019825909 527681209 /nfs/dbraw/zinc/68/12/09/527681209.db2.gz RHIGLFGMZRGBHA-ZMOGYAJESA-N 1 2 381.829 4.511 50 30 GJEALO C[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2C=[NH+]Nc2ccc([N+](=O)[O-])cc2)[C@@H](C)C1 ZINC000252625424 570478883 /nfs/dbraw/zinc/47/88/83/570478883.db2.gz QJPIVVWFQDOUMI-CABCVRRESA-N 1 2 397.435 4.574 50 30 GJEALO CC[NH+]1CCN(c2ccc(C(=O)/C=C/c3ccc(SC)cc3)cc2F)CC1 ZINC000008711037 570681123 /nfs/dbraw/zinc/68/11/23/570681123.db2.gz LQIBYHGSNBXOII-IZZDOVSWSA-N 1 2 384.520 4.586 50 30 GJEALO Cc1cc(N[C@@H](c2[nH+]ccn2C)c2ccccc2)n2c3ccccc3nc2c1C#N ZINC000012604015 570887672 /nfs/dbraw/zinc/88/76/72/570887672.db2.gz HDZUCLZYSPZWIJ-JOCHJYFZSA-N 1 2 392.466 4.603 50 30 GJEALO CC1CC[NH+](CN2c3ccccc3/C(=N/c3ccc(F)c(Cl)c3)C2=O)CC1 ZINC000100153290 521016323 /nfs/dbraw/zinc/01/63/23/521016323.db2.gz AQFASMDJXBWGCO-GFMRDNFCSA-N 1 2 385.870 4.636 50 30 GJEALO [NH2+]=C(NOC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl ZINC000004577033 526810499 /nfs/dbraw/zinc/81/04/99/526810499.db2.gz IQALEPIBMDVMAI-UHFFFAOYSA-N 1 2 378.042 4.778 50 30 GJEALO O=C1c2ccc(O)c(C[NH+]3CCCCC3)c2O/C1=C\c1cc2ccccc2o1 ZINC000009531829 527122247 /nfs/dbraw/zinc/12/22/47/527122247.db2.gz WXARJPLMINWLKJ-BKUYFWCQSA-N 1 2 375.424 4.741 50 30 biogenic GJEALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccccc1Cl ZINC000082093526 527587704 /nfs/dbraw/zinc/58/77/04/527587704.db2.gz ASUPHKMPUWYOMO-GOSISDBHSA-N 1 2 386.879 4.926 50 30 GJEALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccccc1Cl ZINC000082093526 527587709 /nfs/dbraw/zinc/58/77/09/527587709.db2.gz ASUPHKMPUWYOMO-GOSISDBHSA-N 1 2 386.879 4.926 50 30 GJEALO C=CCn1c(SCc2cn3c(cccc3C)[nH+]2)nc2sc(C)c(C)c2c1=O ZINC000008656854 206244319 /nfs/dbraw/zinc/24/43/19/206244319.db2.gz BTNZCLYRHAPRIU-UHFFFAOYSA-N 1 2 396.541 4.509 50 30 GJEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C\c1c(Cl)cccc1Cl ZINC000002196051 206292046 /nfs/dbraw/zinc/29/20/46/206292046.db2.gz AASPCRGBKBRQON-ZDLGFXPLSA-N 1 2 390.266 4.911 50 30 GJEALO C=CCN(Cc1ccc(Cl)s1)C(=O)/C=C\c1ccc(-n2cc[nH+]c2)cc1 ZINC000096841543 518781129 /nfs/dbraw/zinc/78/11/29/518781129.db2.gz ISSYLZXDCVTJTG-YHYXMXQVSA-N 1 2 383.904 4.815 50 30 GJEALO CCn1c(CCc2cccc(NC(=O)c3ccc(C#N)cc3)c2)[nH+]c2ccccc21 ZINC000015863664 207064625 /nfs/dbraw/zinc/06/46/25/207064625.db2.gz COCMHGWFAABIPO-UHFFFAOYSA-N 1 2 394.478 4.965 50 30 GJEALO C[C@@H](C(=O)Nc1ccccc1C#N)[N@H+](C)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000007777600 221010675 /nfs/dbraw/zinc/01/06/75/221010675.db2.gz SAVMUBDJNITOCS-HNNXBMFYSA-N 1 2 393.874 4.931 50 30 GJEALO C[C@@H](C(=O)Nc1ccccc1C#N)[N@@H+](C)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000007777600 221010676 /nfs/dbraw/zinc/01/06/76/221010676.db2.gz SAVMUBDJNITOCS-HNNXBMFYSA-N 1 2 393.874 4.931 50 30 GJEALO CCCCCCCC(=O)NC1CCN(c2[nH+]c3ccccc3n2CCC)CC1 ZINC000102993029 519964240 /nfs/dbraw/zinc/96/42/40/519964240.db2.gz IRQCVJQGCHRNKF-UHFFFAOYSA-N 1 2 384.568 4.892 50 30 GJEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C\c1ccc(Cl)c(Cl)c1 ZINC000013655725 527123482 /nfs/dbraw/zinc/12/34/82/527123482.db2.gz NKYKTRQXWHAMAZ-ZDLGFXPLSA-N 1 2 390.266 4.911 50 30 GJEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000020648745 520418263 /nfs/dbraw/zinc/41/82/63/520418263.db2.gz WZHNZYLKAMYZLN-LPYMAVHISA-N 1 2 390.483 4.732 50 30 GJEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000020648745 520418272 /nfs/dbraw/zinc/41/82/72/520418272.db2.gz WZHNZYLKAMYZLN-LPYMAVHISA-N 1 2 390.483 4.732 50 30 GJEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1OC)O2 ZINC000013655607 521647670 /nfs/dbraw/zinc/64/76/70/521647670.db2.gz AVEWCMDFIXJTOZ-STZFKDTASA-N 1 2 381.472 4.639 50 30 GJEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+]3CCCC3)C2=O)c2ccccc21 ZINC000020649124 523306299 /nfs/dbraw/zinc/30/62/99/523306299.db2.gz VAJAEOOFQGHUQN-LPYMAVHISA-N 1 2 388.467 4.579 50 30 GJEALO CCCCCCCCN(Cc1[nH+]ccn1C)C(=O)c1ccc2ccccc2n1 ZINC000098019654 528127922 /nfs/dbraw/zinc/12/79/22/528127922.db2.gz ZQXGFIVNQXLBLT-UHFFFAOYSA-N 1 2 378.520 4.971 50 30 GJEALO O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)[NH+]=C(Nc1nc3ccccc3s1)N2 ZINC000005906214 570461658 /nfs/dbraw/zinc/46/16/58/570461658.db2.gz RFROMTHAXRSRMI-LJQANCHMSA-N 1 2 392.459 4.555 50 30 GJEALO CCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(C)cc1 ZINC000004331412 570575164 /nfs/dbraw/zinc/57/51/64/570575164.db2.gz PLOZOFSCVOZJAH-INIZCTEOSA-N 1 2 394.544 4.680 50 30 GJEALO CCOc1ccccc1/C=C1\Oc2c(ccc(O)c2C[N@@H+]2CCCC[C@@H]2C)C1=O ZINC000020649345 521448224 /nfs/dbraw/zinc/44/82/24/521448224.db2.gz FNCSVANLNYWTRD-VOMLJKFNSA-N 1 2 393.483 4.782 50 30 GJEALO CCOc1ccccc1/C=C1\Oc2c(ccc(O)c2C[N@H+]2CCCC[C@@H]2C)C1=O ZINC000020649345 521448229 /nfs/dbraw/zinc/44/82/29/521448229.db2.gz FNCSVANLNYWTRD-VOMLJKFNSA-N 1 2 393.483 4.782 50 30 GJEALO FC(F)(F)c1ccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000019849096 527681067 /nfs/dbraw/zinc/68/10/67/527681067.db2.gz YNIXQTLXSQAVGB-ZMOGYAJESA-N 1 2 381.829 4.511 50 30 GJEALO CCCCCCCC(=O)N1CCN(c2cc(C)[nH+]c(-c3cccc(F)c3)n2)CC1 ZINC000098021279 528118683 /nfs/dbraw/zinc/11/86/83/528118683.db2.gz BLXFJIVEBAPIFV-UHFFFAOYSA-N 1 2 398.526 4.600 50 30 GJEALO N#Cc1c(Cl)nc(NCc2ccccc2)c2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000033538219 570370188 /nfs/dbraw/zinc/37/01/88/570370188.db2.gz JRQDPBATTJDLTH-UHFFFAOYSA-N 1 2 388.902 4.777 50 30 GJEALO N#Cc1c(Cl)nc(NCc2ccccc2)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000033538219 570370193 /nfs/dbraw/zinc/37/01/93/570370193.db2.gz JRQDPBATTJDLTH-UHFFFAOYSA-N 1 2 388.902 4.777 50 30 GJEALO C[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2C=[NH+]Nc2ccc([N+](=O)[O-])cc2)[C@@H](C)C1 ZINC000015188147 570884686 /nfs/dbraw/zinc/88/46/86/570884686.db2.gz QJPIVVWFQDOUMI-ZMMWMTRVSA-N 1 2 397.435 4.574 50 30 GJEALO C[N@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1F)O2 ZINC000020646838 523341753 /nfs/dbraw/zinc/34/17/53/523341753.db2.gz VZQLMGIVGXDZRR-XKZIYDEJSA-N 1 2 389.426 4.780 50 30 GJEALO C[N@@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1F)O2 ZINC000020646838 523341757 /nfs/dbraw/zinc/34/17/57/523341757.db2.gz VZQLMGIVGXDZRR-XKZIYDEJSA-N 1 2 389.426 4.780 50 30 GJEALO Cc1cccn2cc(COc3ccc(C(=O)Nc4ccc(CC#N)cc4)cc3)[nH+]c12 ZINC000012553784 525472676 /nfs/dbraw/zinc/47/26/76/525472676.db2.gz ATFRSHSQICTBQB-UHFFFAOYSA-N 1 2 396.450 4.540 50 30 GJEALO CCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(C)cc1 ZINC000004331414 570575499 /nfs/dbraw/zinc/57/54/99/570575499.db2.gz PLOZOFSCVOZJAH-MRXNPFEDSA-N 1 2 394.544 4.680 50 30 GJEALO Cc1ccc(-c2cc(O)c3c(c2)C[N@@H+](Cc2ccc(C#N)cc2)CCO3)s1 ZINC000071315691 570675693 /nfs/dbraw/zinc/67/56/93/570675693.db2.gz NLVBTTOYDFQKEH-UHFFFAOYSA-N 1 2 376.481 4.695 50 30 GJEALO Cc1ccc(-c2cc(O)c3c(c2)C[N@H+](Cc2ccc(C#N)cc2)CCO3)s1 ZINC000071315691 570675697 /nfs/dbraw/zinc/67/56/97/570675697.db2.gz NLVBTTOYDFQKEH-UHFFFAOYSA-N 1 2 376.481 4.695 50 30 GJEALO CCCCN(CC)c1ccc(/C=[NH+]\NC(=S)Nc2ccc(OC)cc2)cc1 ZINC000033096931 570809744 /nfs/dbraw/zinc/80/97/44/570809744.db2.gz KOPNFQUKVJFMQQ-JWGURIENSA-N 1 2 384.549 4.642 50 30 GJEALO Cc1cc[nH+]c(C)c1NC(=O)[C@H]1CCCN(C(=O)c2cccc3ccccc32)C1 ZINC000328595330 570642055 /nfs/dbraw/zinc/64/20/55/570642055.db2.gz RIPCEQJBPABNRO-IBGZPJMESA-N 1 2 387.483 4.992 50 30 GJEALO CC1(C)CCCN(c2nc(Cl)c(C#N)c3c2C[N@H+](Cc2ccccc2)CC3)C1 ZINC000013512368 221270246 /nfs/dbraw/zinc/27/02/46/221270246.db2.gz POXQCBNSOOKQJR-UHFFFAOYSA-N 1 2 394.950 4.791 50 30 GJEALO CC1(C)CCCN(c2nc(Cl)c(C#N)c3c2C[N@@H+](Cc2ccccc2)CC3)C1 ZINC000013512368 221270248 /nfs/dbraw/zinc/27/02/48/221270248.db2.gz POXQCBNSOOKQJR-UHFFFAOYSA-N 1 2 394.950 4.791 50 30 GJEALO CC(C)(C)c1ccc(C(=O)ONC(=[NH2+])CSc2ccc(Cl)cc2)cc1 ZINC000004394422 519024303 /nfs/dbraw/zinc/02/43/03/519024303.db2.gz JPOKYUZIAMHZOO-UHFFFAOYSA-N 1 2 376.909 4.859 50 30 GJEALO C[N@H+](CC(=O)Nc1cc(Cl)ccc1C#N)Cc1ccccc1C(F)(F)F ZINC000024926423 522406635 /nfs/dbraw/zinc/40/66/35/522406635.db2.gz JTGKDIUJXMDKCE-UHFFFAOYSA-N 1 2 381.785 4.950 50 30 GJEALO C[N@@H+](CC(=O)Nc1cc(Cl)ccc1C#N)Cc1ccccc1C(F)(F)F ZINC000024926423 522406646 /nfs/dbraw/zinc/40/66/46/522406646.db2.gz JTGKDIUJXMDKCE-UHFFFAOYSA-N 1 2 381.785 4.950 50 30 GJEALO C[C@@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4ccccc4o2)O3)C1 ZINC000020646611 524230016 /nfs/dbraw/zinc/23/00/16/524230016.db2.gz AKGDYBVHNXMFTN-SRMCNWIXSA-N 1 2 389.451 4.987 50 30 biogenic GJEALO C[C@@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4ccccc4o2)O3)C1 ZINC000020646611 524230025 /nfs/dbraw/zinc/23/00/25/524230025.db2.gz AKGDYBVHNXMFTN-SRMCNWIXSA-N 1 2 389.451 4.987 50 30 biogenic GJEALO Clc1ccc(C[NH+]2CCN(/N=C/c3cccc(Cl)c3Cl)CC2)cc1 ZINC000019879405 526946676 /nfs/dbraw/zinc/94/66/76/526946676.db2.gz TZQYXRDSXGSWRV-WSDLNYQXSA-N 1 2 382.722 4.799 50 30 GJEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+](C)Cc3ccccc3)C2=O)o1 ZINC000002203065 570278747 /nfs/dbraw/zinc/27/87/47/570278747.db2.gz FISYOVNORJFMDA-MTJSOVHGSA-N 1 2 375.424 4.542 50 30 GJEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+](C)Cc3ccccc3)C2=O)o1 ZINC000002203065 570278749 /nfs/dbraw/zinc/27/87/49/570278749.db2.gz FISYOVNORJFMDA-MTJSOVHGSA-N 1 2 375.424 4.542 50 30 GJEALO Cc1c(NC(Nc2ccccc2)=[NH+]c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000002697313 570295392 /nfs/dbraw/zinc/29/53/92/570295392.db2.gz YUNKLPJKPIZXGP-UHFFFAOYSA-N 1 2 397.482 4.696 50 30 GJEALO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1nc(-c2cccs2)c(-c2cccs2)s1 ZINC000072282453 570471869 /nfs/dbraw/zinc/47/18/69/570471869.db2.gz GWOQTWQVQZFYSZ-ZDUSSCGKSA-N 1 2 399.566 4.636 50 30 GJEALO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1nc(-c2cccs2)c(-c2cccs2)s1 ZINC000072282453 570471871 /nfs/dbraw/zinc/47/18/71/570471871.db2.gz GWOQTWQVQZFYSZ-ZDUSSCGKSA-N 1 2 399.566 4.636 50 30 GJEALO CCCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccccc1 ZINC000044973484 570985099 /nfs/dbraw/zinc/98/50/99/570985099.db2.gz RSUGNIJRZKUJOE-MRXNPFEDSA-N 1 2 394.544 4.762 50 30 GJEALO Cc1ccc(NC(NC(=O)c2ccccc2Cl)=[NH+]Cc2ccncc2)cc1C ZINC000045940508 571001819 /nfs/dbraw/zinc/00/18/19/571001819.db2.gz VVEPSWJMLWUKLU-UHFFFAOYSA-N 1 2 392.890 4.559 50 30 GJEALO CCCCCCCN1c2ccccc2[N@@H+](CC(=O)c2ccc([N+](=O)[O-])cc2)C1=N ZINC000100616659 520072907 /nfs/dbraw/zinc/07/29/07/520072907.db2.gz RZQAEMUUEVTBEY-UHFFFAOYSA-N 1 2 394.475 4.684 50 30 GJEALO CCCCCCCN1c2ccccc2[N@H+](CC(=O)c2ccc([N+](=O)[O-])cc2)C1=N ZINC000100616659 520072920 /nfs/dbraw/zinc/07/29/20/520072920.db2.gz RZQAEMUUEVTBEY-UHFFFAOYSA-N 1 2 394.475 4.684 50 30 GJEALO CCc1cccc(CC)c1NC(=O)CN1C[C@H](C)S/C1=[NH+]\C1CCCCC1 ZINC000101869074 524068042 /nfs/dbraw/zinc/06/80/42/524068042.db2.gz DCFKXXAVYVHYGX-GBWQBGJGSA-N 1 2 387.593 4.876 50 30 GJEALO CCc1cccc(CC)c1NC(=O)CN1C[C@H](C)S/C1=[NH+]/C1CCCCC1 ZINC000013140399 524068153 /nfs/dbraw/zinc/06/81/53/524068153.db2.gz DCFKXXAVYVHYGX-LSJZCYCUSA-N 1 2 387.593 4.876 50 30 GJEALO CCCN(CCC)c1ccc(C=[NH+]N2C(=S)N=NC2c2ccccc2)cc1 ZINC000003207814 570332649 /nfs/dbraw/zinc/33/26/49/570332649.db2.gz FVICKMMHSXZMOQ-CJLVFECKSA-N 1 2 379.533 4.742 50 30 GJEALO Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=C[NH2+]Nc1ccc(F)c(Cl)c1 ZINC000004816209 571094205 /nfs/dbraw/zinc/09/42/05/571094205.db2.gz KNSVBTRIONULPV-YSURURNPSA-N 1 2 393.809 4.612 50 30 GJEALO Cc1sc2nc(C[NH+]3CCCCC3)nc(Oc3ccccc3C#N)c2c1C ZINC000012873647 221240339 /nfs/dbraw/zinc/24/03/39/221240339.db2.gz RCOGGRIFGVMOSX-UHFFFAOYSA-N 1 2 378.501 4.958 50 30 GJEALO O=C(CN1CCS/C1=[NH+]/Cc1ccccc1)c1ccc(Cl)c(Cl)c1 ZINC000096901488 526796833 /nfs/dbraw/zinc/79/68/33/526796833.db2.gz KWBVYIULQOVUJM-DYTRJAOYSA-N 1 2 379.312 4.781 50 30 GJEALO O=C1/C(=N\c2cc(Cl)cc(Cl)c2)c2ccccc2N1C[NH+]1CCCCC1 ZINC000033766371 526949249 /nfs/dbraw/zinc/94/92/49/526949249.db2.gz DUPNLDISSGFARS-NMWGTECJSA-N 1 2 388.298 4.904 50 30 GJEALO Cc1ccc2[nH]c(CCc3ccc(NC(=O)c4ccc(C#N)cc4)cc3)[nH+]c2c1 ZINC000032960917 570531842 /nfs/dbraw/zinc/53/18/42/570531842.db2.gz NETYMBFBFVDITR-UHFFFAOYSA-N 1 2 380.451 4.781 50 30 GJEALO Cc1ccc2[nH+]c(CCc3ccc(NC(=O)c4ccc(C#N)cc4)cc3)[nH]c2c1 ZINC000032960917 570531844 /nfs/dbraw/zinc/53/18/44/570531844.db2.gz NETYMBFBFVDITR-UHFFFAOYSA-N 1 2 380.451 4.781 50 30 GJEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C\c1ccc(Cl)cc1Cl ZINC000007389687 212147877 /nfs/dbraw/zinc/14/78/77/212147877.db2.gz IPDLBXGQPITRDE-NVMNQCDNSA-N 1 2 390.266 4.911 50 30 GJEALO Cc1ccc(C)c(NC(=S)N[C@H](C)[C@@H](c2cccs2)[NH+]2CCOCC2)c1 ZINC000023182190 208866227 /nfs/dbraw/zinc/86/62/27/208866227.db2.gz BYQUCLIJNMMBOX-APWZRJJASA-N 1 2 389.590 4.525 50 30 GJEALO N#Cc1cccc(-c2c(-c3ccccc3)ncn2Cc2c[nH+]c3ccccn23)c1 ZINC000065509291 222133440 /nfs/dbraw/zinc/13/34/40/222133440.db2.gz SCWWCJSXLFGKGE-UHFFFAOYSA-N 1 2 375.435 4.785 50 30 GJEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1OCC)O2 ZINC000013655546 520416022 /nfs/dbraw/zinc/41/60/22/520416022.db2.gz DFAQNAWIXAZHGC-STZFKDTASA-N 1 2 381.472 4.639 50 30 GJEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1OCC)O2 ZINC000013655546 520416027 /nfs/dbraw/zinc/41/60/27/520416027.db2.gz DFAQNAWIXAZHGC-STZFKDTASA-N 1 2 381.472 4.639 50 30 GJEALO CCC(CC)[N@H+]1C/C(=C\c2cccc(O)c2)C(=O)/C(=C\c2cccc(O)c2)C1 ZINC000058264014 521563715 /nfs/dbraw/zinc/56/37/15/521563715.db2.gz MYXABJKGMCJTEV-UHWBUFEVSA-N 1 2 377.484 4.638 50 30 GJEALO CCC(CC)[N@@H+]1C/C(=C\c2cccc(O)c2)C(=O)/C(=C\c2cccc(O)c2)C1 ZINC000058264014 521563722 /nfs/dbraw/zinc/56/37/22/521563722.db2.gz MYXABJKGMCJTEV-UHWBUFEVSA-N 1 2 377.484 4.638 50 30 GJEALO Clc1ccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)c(Cl)c1 ZINC000019771553 526939333 /nfs/dbraw/zinc/93/93/33/526939333.db2.gz UFRLNPZBGTZJEO-WSDLNYQXSA-N 1 2 382.722 4.799 50 30 GJEALO Clc1ccc(C[NH+]2CCN(/N=C/c3c(Cl)cccc3Cl)CC2)cc1 ZINC000019833917 526947086 /nfs/dbraw/zinc/94/70/86/526947086.db2.gz SIIMDCXXSIOGSQ-WSDLNYQXSA-N 1 2 382.722 4.799 50 30 GJEALO Clc1ccc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)cc1Cl ZINC000238923888 570427806 /nfs/dbraw/zinc/42/78/06/570427806.db2.gz QAIIMHSMRAHPMJ-UHFFFAOYSA-N 1 2 382.722 4.799 50 30 GJEALO O=C(C[NH+]1CCCCC1)Nc1nc(-c2ccc(Br)cc2)cs1 ZINC000049979759 570665574 /nfs/dbraw/zinc/66/55/74/570665574.db2.gz XJGGKGASEFXXBD-UHFFFAOYSA-N 1 2 380.311 4.647 50 30 GJEALO Cc1cc(N[C@H](c2[nH+]ccn2C)c2ccccc2)n2c3ccccc3nc2c1C#N ZINC000012604013 570887677 /nfs/dbraw/zinc/88/76/77/570887677.db2.gz HDZUCLZYSPZWIJ-QFIPXVFZSA-N 1 2 392.466 4.603 50 30 GJEALO Cc1nc2cc(F)ccc2cc1C(=O)N[C@H]1CC[C@H](Nc2cccc[nH+]2)CC1 ZINC000328591985 231046156 /nfs/dbraw/zinc/04/61/56/231046156.db2.gz KIMJXQBZSNVPOF-IYARVYRRSA-N 1 2 378.451 4.805 50 30 GJEALO CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=[NH+]C21CCCCC1 ZINC000018212796 221390596 /nfs/dbraw/zinc/39/05/96/221390596.db2.gz GFPQQSNHDLDFLL-UHFFFAOYSA-N 1 2 378.476 4.545 50 30 aggregator GJEALO CCOC(=O)c1c(C)oc2c1C(=CNc1cccc(C)[nH+]1)C(=O)c1ccccc1-2 ZINC000100288468 521403089 /nfs/dbraw/zinc/40/30/89/521403089.db2.gz VOFBJLYWAXWOBX-ATVHPVEESA-N 1 2 388.423 4.784 50 30 GJEALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1c(F)cccc1F ZINC000082117789 527587654 /nfs/dbraw/zinc/58/76/54/527587654.db2.gz WLGUXCKVGBJSHN-QGZVFWFLSA-N 1 2 388.414 4.551 50 30 GJEALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1c(F)cccc1F ZINC000082117789 527587660 /nfs/dbraw/zinc/58/76/60/527587660.db2.gz WLGUXCKVGBJSHN-QGZVFWFLSA-N 1 2 388.414 4.551 50 30 GJEALO Cc1cc(NN=Cc2cccc([N+](=O)[O-])c2)c2cc(Br)ccc2[nH+]1 ZINC000005158775 570449574 /nfs/dbraw/zinc/44/95/74/570449574.db2.gz DGAHWHXLYSBJKB-VXLYETTFSA-N 1 2 385.221 4.660 50 30 GJEALO C[N@H+](CC(=O)Nc1sccc1C#N)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000008073105 221026190 /nfs/dbraw/zinc/02/61/90/221026190.db2.gz BIQJJUYYEHQWME-UHFFFAOYSA-N 1 2 385.876 4.604 50 30 GJEALO C[N@@H+](CC(=O)Nc1sccc1C#N)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000008073105 221026192 /nfs/dbraw/zinc/02/61/92/221026192.db2.gz BIQJJUYYEHQWME-UHFFFAOYSA-N 1 2 385.876 4.604 50 30 GJEALO C[NH+](C)/C=C/c1snc(Sc2ncc(C(F)(F)F)cc2Cl)c1C#N ZINC000050399997 222001755 /nfs/dbraw/zinc/00/17/55/222001755.db2.gz QNYXSKYWPJHPGO-ONEGZZNKSA-N 1 2 390.843 4.765 50 30 GJEALO C=CC/[NH+]=C/[C@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)OCC)C1 ZINC000025953096 518684405 /nfs/dbraw/zinc/68/44/05/518684405.db2.gz DAPOQCKOSVNOIF-FVQJWRHTSA-N 1 2 396.512 4.539 50 30 GJEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cn(C)c3ccccc13)O2 ZINC000028182439 520417505 /nfs/dbraw/zinc/41/75/05/520417505.db2.gz WZHNZYLKAMYZLN-XKZIYDEJSA-N 1 2 390.483 4.732 50 30 GJEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cn(C)c3ccccc13)O2 ZINC000028182439 520417511 /nfs/dbraw/zinc/41/75/11/520417511.db2.gz WZHNZYLKAMYZLN-XKZIYDEJSA-N 1 2 390.483 4.732 50 30 GJEALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccccc1Cl ZINC000082093528 527587203 /nfs/dbraw/zinc/58/72/03/527587203.db2.gz ASUPHKMPUWYOMO-SFHVURJKSA-N 1 2 386.879 4.926 50 30 GJEALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccccc1Cl ZINC000082093528 527587206 /nfs/dbraw/zinc/58/72/06/527587206.db2.gz ASUPHKMPUWYOMO-SFHVURJKSA-N 1 2 386.879 4.926 50 30 GJEALO N#CCCN(C(=O)C[N@@H+]1CCC[C@H]1c1ccccc1Cl)c1ccccc1F ZINC000057992794 570705784 /nfs/dbraw/zinc/70/57/84/570705784.db2.gz PRRNVKUDFCLBNV-IBGZPJMESA-N 1 2 385.870 4.563 50 30 GJEALO N#CCCN(C(=O)C[N@H+]1CCC[C@H]1c1ccccc1Cl)c1ccccc1F ZINC000057992794 570705789 /nfs/dbraw/zinc/70/57/89/570705789.db2.gz PRRNVKUDFCLBNV-IBGZPJMESA-N 1 2 385.870 4.563 50 30 GJEALO C=C(C)CSc1nc2sc3c(c2c(N)n1)CC[N@H+](Cc1ccccc1)C3 ZINC000020149780 212106956 /nfs/dbraw/zinc/10/69/56/212106956.db2.gz RYQIILIDJZWXFN-UHFFFAOYSA-N 1 2 382.558 4.500 50 30 GJEALO C=C(C)CSc1nc2sc3c(c2c(N)n1)CC[N@@H+](Cc1ccccc1)C3 ZINC000020149780 212106958 /nfs/dbraw/zinc/10/69/58/212106958.db2.gz RYQIILIDJZWXFN-UHFFFAOYSA-N 1 2 382.558 4.500 50 30 GJEALO C=CCn1c(C[N@@H+](C)Cc2ccccc2)nnc1SCc1cccc(F)c1 ZINC000055036106 519179679 /nfs/dbraw/zinc/17/96/79/519179679.db2.gz UGXJZBJOWPOJAA-UHFFFAOYSA-N 1 2 382.508 4.528 50 30 GJEALO C=CCn1c(C[N@H+](C)Cc2ccccc2)nnc1SCc1cccc(F)c1 ZINC000055036106 519179683 /nfs/dbraw/zinc/17/96/83/519179683.db2.gz UGXJZBJOWPOJAA-UHFFFAOYSA-N 1 2 382.508 4.528 50 30 GJEALO C[C@@H]1CN(c2ccc(/C=[NH+]/OCc3c(Cl)cccc3Cl)cn2)C[C@H](C)O1 ZINC000018113301 525062879 /nfs/dbraw/zinc/06/28/79/525062879.db2.gz QUTPPJLYKRWFEZ-NRCUZYMXSA-N 1 2 394.302 4.553 50 30 GJEALO [NH2+]=C(NOC(=O)c1ccc(-c2cccs2)s1)c1cccc(C(F)(F)F)c1 ZINC000004389917 526810515 /nfs/dbraw/zinc/81/05/15/526810515.db2.gz BPAODJMFXDDVSH-UHFFFAOYSA-N 1 2 396.415 4.973 50 30 GJEALO C[N@H+](CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)Cc1ccc(F)cc1 ZINC000025606336 570416790 /nfs/dbraw/zinc/41/67/90/570416790.db2.gz ZEKCPTRXZXHHQV-UHFFFAOYSA-N 1 2 391.418 4.947 50 30 GJEALO C[N@@H+](CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)Cc1ccc(F)cc1 ZINC000025606336 570416794 /nfs/dbraw/zinc/41/67/94/570416794.db2.gz ZEKCPTRXZXHHQV-UHFFFAOYSA-N 1 2 391.418 4.947 50 30 GJEALO Clc1cccc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)c1Cl ZINC000238901371 570427812 /nfs/dbraw/zinc/42/78/12/570427812.db2.gz LRXTUODYFGSZOW-UHFFFAOYSA-N 1 2 382.722 4.799 50 30 GJEALO O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1C[NH+]1CCCCC1 ZINC000016524150 570446562 /nfs/dbraw/zinc/44/65/62/570446562.db2.gz FTMHXFWXUOVYBB-PLRJNAJWSA-N 1 2 387.405 4.616 50 30 GJEALO N#CCCN(C(=O)C[N@@H+]1CCC[C@H]1c1cccc(Cl)c1)c1ccccc1F ZINC000058014239 570707448 /nfs/dbraw/zinc/70/74/48/570707448.db2.gz INFWRHPPVHXGGL-IBGZPJMESA-N 1 2 385.870 4.563 50 30 GJEALO N#CCCN(C(=O)C[N@H+]1CCC[C@H]1c1cccc(Cl)c1)c1ccccc1F ZINC000058014239 570707450 /nfs/dbraw/zinc/70/74/50/570707450.db2.gz INFWRHPPVHXGGL-IBGZPJMESA-N 1 2 385.870 4.563 50 30 GJEALO C[C@@H](c1nnc(SCc2ccccc2C#N)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000007015730 570741609 /nfs/dbraw/zinc/74/16/09/570741609.db2.gz MANXDLGTLNPTDS-AWEZNQCLSA-N 1 2 397.935 4.707 50 30 GJEALO CC(C)c1cccc(NC(NC(=O)c2cccc(F)c2)=[NH+]Cc2ccncc2)c1 ZINC000045940545 571001784 /nfs/dbraw/zinc/00/17/84/571001784.db2.gz KQGILOQSGXQIBE-UHFFFAOYSA-N 1 2 390.462 4.551 50 30 GJEALO CCCCN(CC)c1ccc([N+](=O)[O-])cc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1 ZINC000252601967 571005734 /nfs/dbraw/zinc/00/57/34/571005734.db2.gz FEVZSGQVVJCKTO-UHFFFAOYSA-N 1 2 385.424 4.575 50 30 GJEALO C=CCN(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C(=O)NC(C)(C)C ZINC000006689757 518800917 /nfs/dbraw/zinc/80/09/17/518800917.db2.gz WQAKEAFQHUPRAN-UHFFFAOYSA-N 1 2 395.334 4.734 50 30 GJEALO CC(C)C[NH+](Cc1c2c(ccc1O)C(=O)/C(=C/c1ccncc1)O2)CC(C)C ZINC000020503685 519718230 /nfs/dbraw/zinc/71/82/30/519718230.db2.gz QJFYDLFCWMQBSH-NHDPSOOVSA-N 1 2 380.488 4.517 50 30 GJEALO CCOC(=O)c1c(C)oc2c1C(=CNc1cc(C)cc[nH+]1)C(=O)c1ccccc1-2 ZINC000100859152 521402797 /nfs/dbraw/zinc/40/27/97/521402797.db2.gz GIGFJOHNIKAJLC-ATVHPVEESA-N 1 2 388.423 4.784 50 30 GJEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C/c1c(Cl)cccc1Cl ZINC000033350093 527123098 /nfs/dbraw/zinc/12/30/98/527123098.db2.gz AASPCRGBKBRQON-VCHYOVAHSA-N 1 2 390.266 4.911 50 30 GJEALO CC(C)Oc1ccc([N+](=O)[O-])cc1C[N@@H+]1CCC[C@H]1[C@H](C#N)c1ccccc1 ZINC000106920781 570968561 /nfs/dbraw/zinc/96/85/61/570968561.db2.gz BLILEXZWJJKGLN-RTWAWAEBSA-N 1 2 379.460 4.654 50 30 GJEALO CC(C)Oc1ccc([N+](=O)[O-])cc1C[N@H+]1CCC[C@H]1[C@H](C#N)c1ccccc1 ZINC000106920781 570968566 /nfs/dbraw/zinc/96/85/66/570968566.db2.gz BLILEXZWJJKGLN-RTWAWAEBSA-N 1 2 379.460 4.654 50 30 GJEALO CCc1ccc(NC(NC(=O)c2ccccc2Cl)=[NH+]Cc2ccncc2)cc1 ZINC000045940585 571001835 /nfs/dbraw/zinc/00/18/35/571001835.db2.gz ZBURUHMNHAVFHP-UHFFFAOYSA-N 1 2 392.890 4.505 50 30 GJEALO C[C@H](C(=O)Nc1ccccc1C#N)[N@H+](C)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000007777601 221010451 /nfs/dbraw/zinc/01/04/51/221010451.db2.gz SAVMUBDJNITOCS-OAHLLOKOSA-N 1 2 393.874 4.931 50 30 GJEALO C[C@H](C(=O)Nc1ccccc1C#N)[N@@H+](C)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000007777601 221010455 /nfs/dbraw/zinc/01/04/55/221010455.db2.gz SAVMUBDJNITOCS-OAHLLOKOSA-N 1 2 393.874 4.931 50 30 GJEALO C[C@@H]1CCc2c(C#N)c(NC(=O)C[N@H+](C)Cc3ccc(Cl)s3)sc2C1 ZINC000008161190 221029282 /nfs/dbraw/zinc/02/92/82/221029282.db2.gz YOSYAQQKHVMVOB-LLVKDONJSA-N 1 2 393.965 4.530 50 30 GJEALO C[C@@H]1CCc2c(C#N)c(NC(=O)C[N@@H+](C)Cc3ccc(Cl)s3)sc2C1 ZINC000008161190 221029286 /nfs/dbraw/zinc/02/92/86/221029286.db2.gz YOSYAQQKHVMVOB-LLVKDONJSA-N 1 2 393.965 4.530 50 30 GJEALO C=CCN(Cc1[nH+]ccn1Cc1cccc(Cl)c1)C(=O)c1cccc(F)c1 ZINC000006689059 518800713 /nfs/dbraw/zinc/80/07/13/518800713.db2.gz OPNIAXSGYRSUPJ-UHFFFAOYSA-N 1 2 383.854 4.552 50 30 GJEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000020663678 520416185 /nfs/dbraw/zinc/41/61/85/520416185.db2.gz OMYLUXSFAJYHLK-BKUYFWCQSA-N 1 2 377.440 4.987 50 30 GJEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000020663678 520416191 /nfs/dbraw/zinc/41/61/91/520416191.db2.gz OMYLUXSFAJYHLK-BKUYFWCQSA-N 1 2 377.440 4.987 50 30 GJEALO CC[NH+](CC)Cc1c2c(c(C)cc1O)C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000020649926 520741197 /nfs/dbraw/zinc/74/11/97/520741197.db2.gz GUMGBGZMHJHEBG-NDENLUEZSA-N 1 2 377.440 4.905 50 30 biogenic GJEALO C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1c[nH]c3ccccc13)O2 ZINC000020646511 524114714 /nfs/dbraw/zinc/11/47/14/524114714.db2.gz FYZNPPNUOODOIU-SRMCNWIXSA-N 1 2 388.467 4.864 50 30 GJEALO C[C@@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1c[nH]c3ccccc13)O2 ZINC000020646511 524114721 /nfs/dbraw/zinc/11/47/21/524114721.db2.gz FYZNPPNUOODOIU-SRMCNWIXSA-N 1 2 388.467 4.864 50 30 GJEALO Cc1csc(C(=O)ONC(=[NH2+])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 ZINC000004324058 526318745 /nfs/dbraw/zinc/31/87/45/526318745.db2.gz HYUHZVNBMOMCIW-UHFFFAOYSA-N 1 2 396.312 4.571 50 30 GJEALO CC[N@H+](CCCNc1cc(C)c(C#N)c2nc3ccccc3n21)c1ccccc1 ZINC000004624163 570701273 /nfs/dbraw/zinc/70/12/73/570701273.db2.gz HIWZRUOIEZXEGG-UHFFFAOYSA-N 1 2 383.499 4.996 50 30 GJEALO CC[N@@H+](CCCNc1cc(C)c(C#N)c2nc3ccccc3n21)c1ccccc1 ZINC000004624163 570701276 /nfs/dbraw/zinc/70/12/76/570701276.db2.gz HIWZRUOIEZXEGG-UHFFFAOYSA-N 1 2 383.499 4.996 50 30 GJEALO Cc1ccc2[nH]c(CCc3cccc(NC(=O)c4ccc(C#N)cc4)c3)[nH+]c2c1 ZINC000015863571 221350470 /nfs/dbraw/zinc/35/04/70/221350470.db2.gz LYVOAZIDEQRDLL-UHFFFAOYSA-N 1 2 380.451 4.781 50 30 GJEALO Cc1ccc2[nH+]c(CCc3cccc(NC(=O)c4ccc(C#N)cc4)c3)[nH]c2c1 ZINC000015863571 221350473 /nfs/dbraw/zinc/35/04/73/221350473.db2.gz LYVOAZIDEQRDLL-UHFFFAOYSA-N 1 2 380.451 4.781 50 30 GJEALO C=CC[N@H+](Cc1ccc([C@H]2CCCO2)s1)Cc1nc(-c2ccccc2)no1 ZINC000063856926 222069085 /nfs/dbraw/zinc/06/90/85/222069085.db2.gz PTAYOJQJXJAVBS-GOSISDBHSA-N 1 2 381.501 4.838 50 30 GJEALO C=CC[N@@H+](Cc1ccc([C@H]2CCCO2)s1)Cc1nc(-c2ccccc2)no1 ZINC000063856926 222069088 /nfs/dbraw/zinc/06/90/88/222069088.db2.gz PTAYOJQJXJAVBS-GOSISDBHSA-N 1 2 381.501 4.838 50 30 GJEALO CCN(CC)c1ccc(C=[NH+][N-]c2cc(C)[nH+]c(NCc3ccccc3)n2)cc1 ZINC000004820263 520882393 /nfs/dbraw/zinc/88/23/93/520882393.db2.gz UQMRGADRPWVGRH-KOEQRZSOSA-N 1 2 388.519 4.689 50 30 GJEALO O=C1/C(=N\c2ccc(Cl)c(Cl)c2)c2ccccc2N1C[NH+]1CCCCC1 ZINC000137020097 570796735 /nfs/dbraw/zinc/79/67/35/570796735.db2.gz SUEMZVNYYZUPHD-NMWGTECJSA-N 1 2 388.298 4.904 50 30 GJEALO CC(C)Oc1ccc([N+](=O)[O-])cc1C[N@@H+]1CCC[C@@H]1[C@H](C#N)c1ccccc1 ZINC000106920783 570968673 /nfs/dbraw/zinc/96/86/73/570968673.db2.gz BLILEXZWJJKGLN-NHCUHLMSSA-N 1 2 379.460 4.654 50 30 GJEALO CC(C)Oc1ccc([N+](=O)[O-])cc1C[N@H+]1CCC[C@@H]1[C@H](C#N)c1ccccc1 ZINC000106920783 570968676 /nfs/dbraw/zinc/96/86/76/570968676.db2.gz BLILEXZWJJKGLN-NHCUHLMSSA-N 1 2 379.460 4.654 50 30 GJEALO