smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CC[C@]1(C2=CCCC2)CC/C(=C/c2ccc(Cl)cc2)C1=O ZINC000000018161 563211489 /nfs/dbraw/zinc/21/14/89/563211489.db2.gz YPDVRXQZIAHANI-SBCUQWKCSA-N 1 0 343.898 5.135 40 30 EKEBRO C[C@H](C[NH+]1CCCCCCC1)C(C#N)(c1ccccc1)c1ccccc1 ZINC000001577628 563393480 /nfs/dbraw/zinc/39/34/80/563393480.db2.gz REBDEAWQRSMFKW-OAQYLSRUSA-N 1 0 346.518 5.398 40 30 EKEBRO CC(C)(C)C1=CC([NH+]2CCCCC2)(C(C)(C)C)C=C(C(C)(C)C)C1=O ZINC000001579535 563393927 /nfs/dbraw/zinc/39/39/27/563393927.db2.gz DSXMQJGMZCPDOM-UHFFFAOYSA-N 1 0 345.571 5.785 40 30 EKEBRO C[C@H](Cc1ccccc1)[N@H+](C)C1=C(CCC#N)C[C@H](C(C)(C)C)CC1 ZINC000001581705 563393934 /nfs/dbraw/zinc/39/39/34/563393934.db2.gz UGQCEMOXUIYELV-WIYYLYMNSA-N 1 0 338.539 5.953 40 30 EKEBRO C[C@H](C[NH+]1CCCCCC1)C(C#N)(c1ccccc1)c1ccccc1 ZINC000001593324 201513122 /nfs/dbraw/zinc/51/31/22/201513122.db2.gz SFALPZNMBQNSLE-HXUWFJFHSA-N 1 0 332.491 5.008 40 30 EKEBRO C=CCCCC[n+]1c2ccccc2c2c1c(C)c1ccn(C)cc1c2C ZINC000001622710 564074738 /nfs/dbraw/zinc/07/47/38/564074738.db2.gz FLMXESLBIYCJLG-UHFFFAOYSA-N 1 0 343.494 5.745 40 30 EKEBRO C[NH+](C)CC[C@@]1(C2=CCCC2)CC/C(=C/c2ccc(Cl)cc2)C1=O ZINC000001625995 563397843 /nfs/dbraw/zinc/39/78/43/563397843.db2.gz YPDVRXQZIAHANI-NUTQULCTSA-N 1 0 343.898 5.135 40 30 EKEBRO C[NH+](C)CC[C@@]1(C2=CCCC2)CC/C(=C\c2ccc(Cl)cc2)C1=O ZINC000001625996 563397781 /nfs/dbraw/zinc/39/77/81/563397781.db2.gz YPDVRXQZIAHANI-RLHAVTDZSA-N 1 0 343.898 5.135 40 30 EKEBRO CC(C)(C[NH+]1CCCCC1)C(=O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000001626392 209769129 /nfs/dbraw/zinc/76/91/29/209769129.db2.gz QLQZYGWABCKINT-VQHVLOKHSA-N 1 0 340.294 5.088 40 30 EKEBRO CC(C)(C[NH+]1CCCCC1)C(=O)/C=C/c1c(Cl)cccc1Cl ZINC000001643501 563398816 /nfs/dbraw/zinc/39/88/16/563398816.db2.gz ZUWZJLYAMVJEKA-MDZDMXLPSA-N 1 0 340.294 5.088 40 30 EKEBRO CCCCCc1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000001668169 520321236 /nfs/dbraw/zinc/32/12/36/520321236.db2.gz BDFSPYYFUIDBBV-UHFFFAOYSA-N 1 0 344.478 5.257 40 30 EKEBRO O=C(C[n+]1ccc2ccccc2c1)c1ccc2ccc3ccccc3c2c1 ZINC000001668172 209778745 /nfs/dbraw/zinc/77/87/45/209778745.db2.gz PEORSWMJIRSOSN-UHFFFAOYSA-N 1 0 348.425 5.317 40 30 in-vitro EKEBRO O=C(C[n+]1cccc2ccccc21)c1ccc2ccc3ccccc3c2c1 ZINC000001668173 563401365 /nfs/dbraw/zinc/40/13/65/563401365.db2.gz WPJZXOSGGBHEJK-UHFFFAOYSA-N 1 0 348.425 5.317 40 30 EKEBRO CCCCCCCC[NH2+][C@@H](c1ccccc1)[C@H](O)c1ccccc1 ZINC000001669478 209778320 /nfs/dbraw/zinc/77/83/20/209778320.db2.gz DCPWNRCJDQHBEH-FCHUYYIVSA-N 1 0 325.496 5.411 40 30 EKEBRO CCCCCCCC[NH2+][C@H](c1ccccc1)[C@H](O)c1ccccc1 ZINC000001669479 209778816 /nfs/dbraw/zinc/77/88/16/209778816.db2.gz DCPWNRCJDQHBEH-FGZHOGPDSA-N 1 0 325.496 5.411 40 30 EKEBRO CCCCCCCC[NH2+][C@@H](c1ccccc1)[C@@H](O)c1ccccc1 ZINC000001669480 563401411 /nfs/dbraw/zinc/40/14/11/563401411.db2.gz DCPWNRCJDQHBEH-VXKWHMMOSA-N 1 0 325.496 5.411 40 30 EKEBRO CCCCCCCC[NH2+][C@H](c1ccccc1)[C@@H](O)c1ccccc1 ZINC000001669481 563401419 /nfs/dbraw/zinc/40/14/19/563401419.db2.gz DCPWNRCJDQHBEH-YADHBBJMSA-N 1 0 325.496 5.411 40 30 EKEBRO CCCCC[C@@H](C[NH+](C)C)C(=O)/C=C/c1ccc(Cl)cc1Cl ZINC000001727173 520291622 /nfs/dbraw/zinc/29/16/22/520291622.db2.gz CPWGZKHMPCLWFI-GDXASINISA-N 1 0 342.310 5.334 40 30 EKEBRO CCCCC[C@H](C[NH+](C)C)C(=O)/C=C/c1ccc(Cl)cc1Cl ZINC000001727175 520310847 /nfs/dbraw/zinc/31/08/47/520310847.db2.gz CPWGZKHMPCLWFI-SLZMIMFISA-N 1 0 342.310 5.334 40 30 EKEBRO CCCCC[C@@H](C[NH+](C)C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000001727177 520290833 /nfs/dbraw/zinc/29/08/33/520290833.db2.gz QIXYIBIIMNDKCW-GDXASINISA-N 1 0 342.310 5.334 40 30 EKEBRO CCCCC[C@H](C[NH+](C)C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000001727179 520310740 /nfs/dbraw/zinc/31/07/40/520310740.db2.gz QIXYIBIIMNDKCW-SLZMIMFISA-N 1 0 342.310 5.334 40 30 EKEBRO CC(C)(C)[NH2+][C@H](c1ccccc1)C1=CC(C)(C)c2ccccc2C1=O ZINC000001754609 563409884 /nfs/dbraw/zinc/40/98/84/563409884.db2.gz UAZPYFWXSMGWHR-HXUWFJFHSA-N 1 0 333.475 5.216 40 30 EKEBRO CC(C)[C@](C#N)(CCC[N@H+](C)CCc1ccccc1)c1ccccc1 ZINC000002558953 563441588 /nfs/dbraw/zinc/44/15/88/563441588.db2.gz DWAWDSVKAUWFHC-HSZRJFAPSA-N 1 0 334.507 5.059 40 30 endogenous,in-man EKEBRO CCCCCCCC[n+]1c(C)n(C)c2cc(Cl)c(Cl)cc21 ZINC000003204259 564155931 /nfs/dbraw/zinc/15/59/31/564155931.db2.gz MDWKIQINPVMSQI-UHFFFAOYSA-N 1 0 328.307 5.442 40 30 EKEBRO O=C1C=CC([N+](=O)[O-])=CC1=C[NH+]=C1C=CC(=NNc2ccccc2)C=C1 ZINC000003864919 201582350 /nfs/dbraw/zinc/58/23/50/201582350.db2.gz RJMFWDDINGWTSG-LCHYZJQESA-N 1 0 346.346 5.466 40 30 EKEBRO C=CC[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1C(C)C ZINC000004176918 210139330 /nfs/dbraw/zinc/13/93/30/210139330.db2.gz SABFVQHSNHWNOI-GSPCLOLRSA-N 1 0 335.491 5.042 40 30 EKEBRO C=CC[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@@H]1C(C)C ZINC000004176927 210140064 /nfs/dbraw/zinc/14/00/64/210140064.db2.gz SABFVQHSNHWNOI-CWBXHPNXSA-N 1 0 335.491 5.042 40 30 EKEBRO C=CC[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H]1C(C)C ZINC000004176935 210139807 /nfs/dbraw/zinc/13/98/07/210139807.db2.gz SABFVQHSNHWNOI-WBADGQHESA-N 1 0 335.491 5.042 40 30 EKEBRO C=CC[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1C(C)C ZINC000004176941 210139945 /nfs/dbraw/zinc/13/99/45/210139945.db2.gz SABFVQHSNHWNOI-MYDTUXCISA-N 1 0 335.491 5.042 40 30 EKEBRO CC(C)[C@@](C#N)(CCC[N@H+](C)CCc1ccccc1)c1ccccc1 ZINC000004213659 519807541 /nfs/dbraw/zinc/80/75/41/519807541.db2.gz DWAWDSVKAUWFHC-QHCPKHFHSA-N 1 0 334.507 5.059 40 30 endogenous,in-man EKEBRO C=C(C)C[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1CC ZINC000004426724 210192340 /nfs/dbraw/zinc/19/23/40/210192340.db2.gz SBRJFDJPIAPOCA-WZYRSQIMSA-N 1 0 335.491 5.186 40 30 EKEBRO C=C(C)C[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@@H]1CC ZINC000004426726 210192503 /nfs/dbraw/zinc/19/25/03/210192503.db2.gz SBRJFDJPIAPOCA-CWBXHPNXSA-N 1 0 335.491 5.186 40 30 EKEBRO C=C(C)C[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H]1CC ZINC000004426727 210192068 /nfs/dbraw/zinc/19/20/68/210192068.db2.gz SBRJFDJPIAPOCA-KAOXLYBCSA-N 1 0 335.491 5.186 40 30 EKEBRO C=C(C)C[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1CC ZINC000004426728 210192281 /nfs/dbraw/zinc/19/22/81/210192281.db2.gz SBRJFDJPIAPOCA-MYDTUXCISA-N 1 0 335.491 5.186 40 30 EKEBRO COC1=CC(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C(=O)C=C1 ZINC000004530074 210215415 /nfs/dbraw/zinc/21/54/15/210215415.db2.gz PWIQVDVXSMHYPT-XDJDQNRRSA-N 1 0 331.375 5.567 40 30 EKEBRO C=CCC1=CC=CC(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C1=O ZINC000004591614 210229729 /nfs/dbraw/zinc/22/97/29/210229729.db2.gz PZRAYFJALQNJSL-HPEIEPLWSA-N 1 0 341.414 6.287 40 30 EKEBRO CCCC[S+](CCCC)CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000004916263 521255370 /nfs/dbraw/zinc/25/53/70/521255370.db2.gz OINCQGXWZDGFNC-UHFFFAOYSA-N 1 0 341.540 5.755 40 30 EKEBRO CCS/C(=C(/c1ccccc1)[S+](CC)CC)c1ccccc1 ZINC000004974503 563516698 /nfs/dbraw/zinc/51/66/98/563516698.db2.gz IHYLKINALHZVEO-VXPUYCOJSA-N 1 0 329.554 5.924 40 30 EKEBRO C=C(C)C(=O)[S+]=c1ssc2c1-c1cc(C)ccc1NC2(C)C ZINC000005003280 518587088 /nfs/dbraw/zinc/58/70/88/518587088.db2.gz UYVYLDOIQWWDJG-UHFFFAOYSA-N 1 0 348.538 5.922 40 30 EKEBRO COc1ccc2c(c1)[C@H](c1ccccc1)[S@+](C)C(c1ccccc1)=C2 ZINC000005181101 563522168 /nfs/dbraw/zinc/52/21/68/563522168.db2.gz YTBOYHVGBKQNSN-ZCYQVOJMSA-N 1 0 345.487 5.544 40 30 EKEBRO COc1ccc2c(c1)[C@@H](c1ccccc1)[S@@+](C)C(c1ccccc1)=C2 ZINC000005181103 210408036 /nfs/dbraw/zinc/40/80/36/210408036.db2.gz YTBOYHVGBKQNSN-ILBGXUMGSA-N 1 0 345.487 5.544 40 30 EKEBRO COc1ccc2c(c1)[C@H](c1ccccc1)[S@@+](C)C(c1ccccc1)=C2 ZINC000005181104 210407395 /nfs/dbraw/zinc/40/73/95/210407395.db2.gz YTBOYHVGBKQNSN-UKILVPOCSA-N 1 0 345.487 5.544 40 30 EKEBRO C/C=N\[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 ZINC000005282698 564031884 /nfs/dbraw/zinc/03/18/84/564031884.db2.gz GMIFSZAJHXFVGY-FALWXUERSA-N 1 0 349.457 5.829 40 30 EKEBRO CC(C)(C)[NH2+][C@@H](c1ccccc1)C1=CC(C)(C)c2ccccc2C1=O ZINC000005459950 563533199 /nfs/dbraw/zinc/53/31/99/563533199.db2.gz UAZPYFWXSMGWHR-FQEVSTJZSA-N 1 0 333.475 5.216 40 30 EKEBRO C[C@@H](Cc1ccccc1)[N@H+](C)C1=C(CCC#N)C[C@H](C(C)(C)C)CC1 ZINC000005496060 563534954 /nfs/dbraw/zinc/53/49/54/563534954.db2.gz UGQCEMOXUIYELV-GHTZIAJQSA-N 1 0 338.539 5.953 40 30 EKEBRO CCOc1ccc(NC(=[NH+]c2ccc(C)cc2)c2ccccc2)cc1 ZINC000005584781 564066172 /nfs/dbraw/zinc/06/61/72/564066172.db2.gz GZYOGSKBOXVUMX-UHFFFAOYSA-N 1 0 330.431 5.584 40 30 EKEBRO COc1ccc(NC(=[NH+]c2ccc(C)cc2)c2ccc(C)cc2)cc1 ZINC000005588049 564066141 /nfs/dbraw/zinc/06/61/41/564066141.db2.gz LIHBYDFWCCUPCM-UHFFFAOYSA-N 1 0 330.431 5.502 40 30 EKEBRO COc1ccc(N/C(=[NH+]\c2ccc(OC)cc2)c2ccc(C)cc2)cc1 ZINC000005588059 564066174 /nfs/dbraw/zinc/06/61/74/564066174.db2.gz QAFXILXOKKNHNZ-UHFFFAOYSA-N 1 0 346.430 5.203 40 30 EKEBRO Cc1ccc(N/C(=[NH+]\c2ccc(C)cc2)c2ccc(Cl)cc2)cc1 ZINC000005588196 564066148 /nfs/dbraw/zinc/06/61/48/564066148.db2.gz ZZXBSTZEPRHWHT-UHFFFAOYSA-N 1 0 334.850 6.147 40 30 EKEBRO CC(C)C[P+](Cc1ccc([N+](=O)[O-])cc1)(CC(C)C)CC(C)C ZINC000005633126 563543253 /nfs/dbraw/zinc/54/32/53/563543253.db2.gz CZMSTKGXQIUHEC-UHFFFAOYSA-N 1 0 338.452 6.080 40 30 EKEBRO C[NH+](C)CC[C@]1(C2=CCCC2)CC/C(=C\c2ccc(Cl)cc2)C1=O ZINC000005808335 563551099 /nfs/dbraw/zinc/55/10/99/563551099.db2.gz YPDVRXQZIAHANI-QGUORLBXSA-N 1 0 343.898 5.135 40 30 EKEBRO C[C@@H](C[NH+]1CCCCCC1)C(C#N)(c1ccccc1)c1ccccc1 ZINC000006437173 210633883 /nfs/dbraw/zinc/63/38/83/210633883.db2.gz SFALPZNMBQNSLE-FQEVSTJZSA-N 1 0 332.491 5.008 40 30 EKEBRO C[C@@H](C[NH+]1CCCCCCC1)C(C#N)(c1ccccc1)c1ccccc1 ZINC000006487193 563569571 /nfs/dbraw/zinc/56/95/71/563569571.db2.gz REBDEAWQRSMFKW-NRFANRHFSA-N 1 0 346.518 5.398 40 30 EKEBRO Cc1ccccc1NC(Nc1ccccc1C)=[NH+]Cc1ccccc1 ZINC000006913017 525225470 /nfs/dbraw/zinc/22/54/70/525225470.db2.gz NJIQQTWJOYTWJO-UHFFFAOYSA-N 1 0 329.447 5.384 40 30 EKEBRO CCCCCCCCc1ccc(C(=O)CC[NH+]2CCCCC2)cc1 ZINC000008214657 520049535 /nfs/dbraw/zinc/04/95/35/520049535.db2.gz ODUILFNOMMYWTO-UHFFFAOYSA-N 1 0 329.528 5.648 40 30 in-man EKEBRO CCS/C(=C(\c1ccccc1)[S+](CC)CC)c1ccccc1 ZINC000008619322 563633629 /nfs/dbraw/zinc/63/36/29/563633629.db2.gz IHYLKINALHZVEO-FMQUCBEESA-N 1 0 329.554 5.924 40 30 EKEBRO CCCCCCCCCCCCCCCC[n+]1ccc(/C=N\O)cc1 ZINC000008691600 520003623 /nfs/dbraw/zinc/00/36/23/520003623.db2.gz AUFXLGAHNYXCPW-UHFFFAOYSA-O 1 0 347.567 6.264 40 30 EKEBRO Clc1ccccc1C=NNc1c2ccccc2[nH+]c2ccccc21 ZINC000013284010 563693779 /nfs/dbraw/zinc/69/37/79/563693779.db2.gz DGIDDPPXGRLXAC-LPYMAVHISA-N 1 0 331.806 5.487 40 30 EKEBRO CCOc1ccccc1C=NNc1c2ccccc2[nH+]c2ccccc21 ZINC000013284012 563693823 /nfs/dbraw/zinc/69/38/23/563693823.db2.gz XXZKBVJPGXDRJP-HZHRSRAPSA-N 1 0 341.414 5.233 40 30 EKEBRO Oc1ccc(Cl)cc1C=NNc1c2ccccc2[nH+]c2ccccc21 ZINC000013284056 563693864 /nfs/dbraw/zinc/69/38/64/563693864.db2.gz NCKMTMWOCZXEPQ-WSDLNYQXSA-N 1 0 347.805 5.193 40 30 EKEBRO O/N=C1\C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@@H]1c1ccccc1 ZINC000013541012 258056093 /nfs/dbraw/zinc/05/60/93/258056093.db2.gz QWMMGJJMBIYAMK-UQUFXHIGSA-N 1 0 342.442 5.076 40 30 EKEBRO C(=[NH+]\N(c1ccccc1)c1ccccc1)\c1ccc(N2CCCC2)cc1 ZINC000015227477 564129838 /nfs/dbraw/zinc/12/98/38/564129838.db2.gz XRWSIBVXSYPWLH-CLCOLTQESA-N 1 0 341.458 5.459 40 30 EKEBRO C[N@@H+]1[C@@H](c2ccccc2)CC(=Nc2ccccc2)C[C@H]1c1ccccc1 ZINC000016940746 563826509 /nfs/dbraw/zinc/82/65/09/563826509.db2.gz UVHKUWLZFPTNRD-PSWAGMNNSA-N 1 0 340.470 5.967 40 30 EKEBRO CCCCC[C@@H](C[NH+](C)C)C(=O)/C=C\c1ccc(Cl)cc1Cl ZINC000016955365 520292128 /nfs/dbraw/zinc/29/21/28/520292128.db2.gz CPWGZKHMPCLWFI-KLQCNHIUSA-N 1 0 342.310 5.334 40 30 EKEBRO CCCCC[C@H](C[NH+](C)C)C(=O)/C=C\c1ccc(Cl)cc1Cl ZINC000016955366 520310726 /nfs/dbraw/zinc/31/07/26/520310726.db2.gz CPWGZKHMPCLWFI-ZHUYAKLQSA-N 1 0 342.310 5.334 40 30 EKEBRO CCCCC[C@@H](C[NH+](C)C)C(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000016955367 520292078 /nfs/dbraw/zinc/29/20/78/520292078.db2.gz QIXYIBIIMNDKCW-KLQCNHIUSA-N 1 0 342.310 5.334 40 30 EKEBRO CCCCC[C@H](C[NH+](C)C)C(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000016955368 520311725 /nfs/dbraw/zinc/31/17/25/520311725.db2.gz QIXYIBIIMNDKCW-ZHUYAKLQSA-N 1 0 342.310 5.334 40 30 EKEBRO Cc1ccc(/[NH+]=C(/C(c2ccccc2)c2ccccc2)N2CC2)cc1 ZINC000016969921 563827589 /nfs/dbraw/zinc/82/75/89/563827589.db2.gz YKKMROBDBAPTHK-VHXPQNKSSA-N 1 0 326.443 5.173 40 30 EKEBRO COc1ccc2c(c1)[C@@H](c1ccccc1)[S@+](C)C(c1ccccc1)=C2 ZINC000017025225 563828847 /nfs/dbraw/zinc/82/88/47/563828847.db2.gz YTBOYHVGBKQNSN-NOZRDPDXSA-N 1 0 345.487 5.544 40 30 EKEBRO Cc1ccc(/[NH+]=C\N(C)Sc2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000017105329 563836479 /nfs/dbraw/zinc/83/64/79/563836479.db2.gz LOYWPTGGWAAHAF-STZFKDTASA-N 1 0 326.509 5.900 40 30 EKEBRO CC(C)(C[NH+]1CCCCC1)C(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000017210814 563840589 /nfs/dbraw/zinc/84/05/89/563840589.db2.gz QLQZYGWABCKINT-CLFYSBASSA-N 1 0 340.294 5.088 40 30 EKEBRO CC(C)(C[NH+]1CCCCC1)C(=O)/C=C\c1c(Cl)cccc1Cl ZINC000017254200 563841599 /nfs/dbraw/zinc/84/15/99/563841599.db2.gz ZUWZJLYAMVJEKA-KTKRTIGZSA-N 1 0 340.294 5.088 40 30 EKEBRO CCCCCCCCCCCCOC[n+]1cn(C)c2ccccc21 ZINC000017376524 520012153 /nfs/dbraw/zinc/01/21/53/520012153.db2.gz LZGJHLXODMHFTH-UHFFFAOYSA-N 1 0 331.524 5.361 40 30 EKEBRO C[C@@H]1CCC[C@@H]1/C(=[NH+]/c1ccc(Cl)c(Cl)c1)N1CCCCC1 ZINC000017426394 563844403 /nfs/dbraw/zinc/84/44/03/563844403.db2.gz IMPYITBOWWOOET-IAADXIDXSA-N 1 0 339.310 5.946 40 30 EKEBRO C[C@H]1CCC[C@@H]1/C(=[NH+]/c1ccc(Cl)c(Cl)c1)N1CCCCC1 ZINC000017426398 563844478 /nfs/dbraw/zinc/84/44/78/563844478.db2.gz IMPYITBOWWOOET-KVLUZXKMSA-N 1 0 339.310 5.946 40 30 EKEBRO O/N=C1\CCC=CCC[C@@H]1[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000018119768 563848981 /nfs/dbraw/zinc/84/89/81/563848981.db2.gz BFXQQPMAGMXACF-XMRRIMLESA-N 1 0 334.463 5.018 40 30 EKEBRO O/N=C1\CCC=CCC[C@H]1[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000018153326 563849623 /nfs/dbraw/zinc/84/96/23/563849623.db2.gz BFXQQPMAGMXACF-GQOPQFTKSA-N 1 0 334.463 5.018 40 30 EKEBRO CCOc1ccccc1C=NNc1c2ccccc2[nH+]c2ccccc21 ZINC000031672188 202208636 /nfs/dbraw/zinc/20/86/36/202208636.db2.gz XXZKBVJPGXDRJP-HAHDFKILSA-N 1 0 341.414 5.233 40 30 EKEBRO Clc1ccccc1C=NNc1c2ccccc2[nH+]c2ccccc21 ZINC000031672194 563912952 /nfs/dbraw/zinc/91/29/52/563912952.db2.gz DGIDDPPXGRLXAC-XKZIYDEJSA-N 1 0 331.806 5.487 40 30 EKEBRO CC(=NNc1ccnc2cc(Cl)ccc21)c1cccc2ccccc21 ZINC000033783891 564085898 /nfs/dbraw/zinc/08/58/98/564085898.db2.gz QMNIAHXKHYFSMO-OYKKKHCWSA-N 1 0 345.833 5.878 40 30 EKEBRO O/N=C1\C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1c1ccccc1 ZINC000033901447 564037520 /nfs/dbraw/zinc/03/75/20/564037520.db2.gz QWMMGJJMBIYAMK-PGJJHWSKSA-N 1 0 342.442 5.076 40 30 EKEBRO CCCCCCCCCCCCCCCC[N+](CC)(CC)CC ZINC000036177037 213074914 /nfs/dbraw/zinc/07/49/14/213074914.db2.gz ADBMSVFHVFJBFR-UHFFFAOYSA-N 1 0 326.633 7.344 40 30 EKEBRO CCCCCCCCCCCCCCCCCC[N+](C)(C)CCO ZINC000038158621 213204095 /nfs/dbraw/zinc/20/40/95/213204095.db2.gz KDOKFXJQGPCGLT-UHFFFAOYSA-N 1 0 342.632 6.317 40 30 EKEBRO CCCCCCCC/C=C\CCCCCCCC[NH+]1CCOCC1 ZINC000042764757 519971948 /nfs/dbraw/zinc/97/19/48/519971948.db2.gz OSNVKHBQAYVRFA-KTKRTIGZSA-N 1 0 337.592 6.356 40 30 EKEBRO CCCCCCCCCCCCCC[C@H](O)C[NH2+]Cc1ccccc1 ZINC000043285364 520008518 /nfs/dbraw/zinc/00/85/18/520008518.db2.gz LEFGFOMCEHIGII-QHCPKHFHSA-N 1 0 347.587 6.228 40 30 EKEBRO CCCCCCCCCCCCCC[C@@H](O)C[NH2+]Cc1ccccc1 ZINC000043285367 520008556 /nfs/dbraw/zinc/00/85/56/520008556.db2.gz LEFGFOMCEHIGII-HSZRJFAPSA-N 1 0 347.587 6.228 40 30 EKEBRO CCCCCCCCCCCCCCCC[N+]1(C)CCOCC1 ZINC000049680323 520003142 /nfs/dbraw/zinc/00/31/42/520003142.db2.gz XVFJNVMXXPKZIH-UHFFFAOYSA-N 1 0 326.589 5.945 40 30 EKEBRO O=C(/C=C/C1=C([NH+]2CCCC2)Cc2ccccc21)c1ccc(Cl)cc1 ZINC000055112188 563933807 /nfs/dbraw/zinc/93/38/07/563933807.db2.gz AJCXVPFEEKLXJT-VAWYXSNFSA-N 1 0 349.861 5.142 40 30 EKEBRO Cc1cccc(C(=O)/C=C/C2=C([NH+]3CCCCC3)Cc3ccccc32)c1 ZINC000055120940 214276832 /nfs/dbraw/zinc/27/68/32/214276832.db2.gz WZBUPTKZVCDNBG-OUKQBFOZSA-N 1 0 343.470 5.187 40 30 EKEBRO O=C(/C=C/C1=C([NH+]2CCCCCC2)Cc2ccccc21)c1ccccc1 ZINC000055120946 214276784 /nfs/dbraw/zinc/27/67/84/214276784.db2.gz PIJDQZXVKRTRSX-CCEZHUSRSA-N 1 0 343.470 5.269 40 30 EKEBRO Cc1ccc(C(=O)/C=C/C2=C([NH+]3CCCCC3)Cc3ccccc32)cc1 ZINC000055129799 214277446 /nfs/dbraw/zinc/27/74/46/214277446.db2.gz CGOMZYXEEFLBOD-BUHFOSPRSA-N 1 0 343.470 5.187 40 30 EKEBRO O=C(/C=C/C1=C([NH+]2CCCCC2)Cc2ccccc21)c1ccc(F)cc1 ZINC000055135322 563933827 /nfs/dbraw/zinc/93/38/27/563933827.db2.gz UUUHPBSYMRTLIG-OUKQBFOZSA-N 1 0 347.433 5.018 40 30 EKEBRO CCCCCCCCCC[N+](C)(C)CCOC(=O)Nc1ccccc1 ZINC000059042382 520025878 /nfs/dbraw/zinc/02/58/78/520025878.db2.gz LZLUWKKEODZHGC-UHFFFAOYSA-O 1 0 349.539 5.452 40 30 EKEBRO CCCCCCCCCCCCCCCC[N+](C)(C)c1ccccc1 ZINC000059256835 520003723 /nfs/dbraw/zinc/00/37/23/520003723.db2.gz NEKODZWFVCEQME-UHFFFAOYSA-N 1 0 346.623 7.735 40 30 EKEBRO CCCCCCCCCCCCCCCCCC[n+]1ccc(C)cc1 ZINC000059334287 563948070 /nfs/dbraw/zinc/94/80/70/563948070.db2.gz OOCYGKUQMWSFMY-UHFFFAOYSA-N 1 0 346.623 7.544 40 30 EKEBRO CCCCCCCCCCCCCCCC[N+]1(CC)CCOCC1 ZINC000059379906 563948828 /nfs/dbraw/zinc/94/88/28/563948828.db2.gz MADJEWLMWMDFAG-UHFFFAOYSA-N 1 0 340.616 6.335 40 30 EKEBRO Cc1cc2c(cc1C)CN(c1ccc(/C=[NH+]/Cc3ccco3)cc1)C2 ZINC000059501495 564050872 /nfs/dbraw/zinc/05/08/72/564050872.db2.gz KJBJRERUQQWDOI-FSJBWODESA-N 1 0 330.431 5.036 40 30 EKEBRO COc1ccc2[nH]c(-c3ccccc3)c(/C=[NH+]/C3CCCCC3)c2c1 ZINC000059513152 564050893 /nfs/dbraw/zinc/05/08/93/564050893.db2.gz UEBQFZBSLQSVOB-HZHRSRAPSA-N 1 0 332.447 5.595 40 30 EKEBRO CCCCCCCC/C=C/CCCCCCCC(=O)OCC[NH3+] ZINC000059868190 563726016 /nfs/dbraw/zinc/72/60/16/563726016.db2.gz VPHOSDZKGZRSAI-MDZDMXLPSA-N 1 0 325.537 5.526 40 30 EKEBRO CCCCCCCCCCC[NH+](C)CCCCCCCCCCC ZINC000060111745 202779834 /nfs/dbraw/zinc/77/98/34/202779834.db2.gz ISZWDCITQRHAEG-UHFFFAOYSA-N 1 0 339.652 7.980 40 30 EKEBRO CCCCCCCC/C=C/CCCCCCCC[NH+]1CCOCC1 ZINC000060257682 563949784 /nfs/dbraw/zinc/94/97/84/563949784.db2.gz OSNVKHBQAYVRFA-MDZDMXLPSA-N 1 0 337.592 6.356 40 30 EKEBRO C[NH+]1[C@@H](c2ccccc2)CC(=Nc2ccccc2)C[C@@H]1c1ccccc1 ZINC000073242592 216368293 /nfs/dbraw/zinc/36/82/93/216368293.db2.gz UVHKUWLZFPTNRD-DNQXCXABSA-N 1 0 340.470 5.967 40 30 EKEBRO C[NH+]1[C@H](c2ccccc2)CC(=Nc2ccccc2)C[C@H]1c1ccccc1 ZINC000073242593 203261858 /nfs/dbraw/zinc/26/18/58/203261858.db2.gz UVHKUWLZFPTNRD-ZEQRLZLVSA-N 1 0 340.470 5.967 40 30 EKEBRO CCCCCCCCCCCCCC[NH2+]CC(OCC)OCC ZINC000073369178 216381603 /nfs/dbraw/zinc/38/16/03/216381603.db2.gz CTPIBYLTVIWKMP-UHFFFAOYSA-N 1 0 329.569 5.676 40 30 EKEBRO CCCCCCCCCCCCCCCCCC[n+]1cccc(C)c1 ZINC000080589905 563971286 /nfs/dbraw/zinc/97/12/86/563971286.db2.gz LCWAQSNTSNUAJP-UHFFFAOYSA-N 1 0 346.623 7.544 40 30 EKEBRO CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C ZINC000085534229 564124497 /nfs/dbraw/zinc/12/44/97/564124497.db2.gz ODYPFMHOOQOHEF-UHFFFAOYSA-N 1 0 342.588 5.717 40 30 in-vitro EKEBRO CCCCCCCC/C=C\CCCCCCCC(=O)OCC[NH3+] ZINC000095803329 564141880 /nfs/dbraw/zinc/14/18/80/564141880.db2.gz VPHOSDZKGZRSAI-KTKRTIGZSA-N 1 0 325.537 5.526 40 30 EKEBRO CCCCCCCCCCCC[N+](C)(C)CCCCCCCC ZINC000095858571 203768717 /nfs/dbraw/zinc/76/87/17/203768717.db2.gz WIBQZDXLMHDYMQ-UHFFFAOYSA-N 1 0 326.633 7.344 40 30 EKEBRO CCCCCCCCCCCCCCCC[N+]1(C)CCSCC1 ZINC000095870334 520004261 /nfs/dbraw/zinc/00/42/61/520004261.db2.gz WATKKNWHAVWBPK-UHFFFAOYSA-N 1 0 342.657 6.661 40 30 EKEBRO CCCCCCCCCCCCCCCCCC[S@@+](C)CC ZINC000095876071 563977713 /nfs/dbraw/zinc/97/77/13/563977713.db2.gz GKCTWOKOPGPJDG-JOCHJYFZSA-N 1 0 329.658 7.516 40 30 EKEBRO CCCCCCCCCCCCCCCCCC[S@+](C)CC ZINC000095876072 218449324 /nfs/dbraw/zinc/44/93/24/218449324.db2.gz GKCTWOKOPGPJDG-QFIPXVFZSA-N 1 0 329.658 7.516 40 30 EKEBRO CCCCCCCCCCCCCCCCS/C(NC)=[NH+]/C ZINC000095902535 563977749 /nfs/dbraw/zinc/97/77/49/563977749.db2.gz LFUDDCATZJRGGH-UHFFFAOYSA-N 1 0 328.610 6.406 40 30 EKEBRO CCCCCCCCCCCCCCS/C(NCC)=[NH+]/CC ZINC000095902549 563977766 /nfs/dbraw/zinc/97/77/66/563977766.db2.gz WJDCUDWSLFVTJF-UHFFFAOYSA-N 1 0 328.610 6.406 40 30 EKEBRO CCCCCCCCCCCCCCCCCC[N+](C)(C)CC ZINC000100040922 563982307 /nfs/dbraw/zinc/98/23/07/563982307.db2.gz WUUOYCPDGWDPRO-UHFFFAOYSA-N 1 0 326.633 7.344 40 30 EKEBRO C(=N/c1c2ccccc2nc2ccccc21)\c1cccc2c1OCOC2 ZINC000100060576 219089918 /nfs/dbraw/zinc/08/99/18/219089918.db2.gz GJQOMPCZKFVCSW-FSJBWODESA-N 1 0 340.382 5.005 40 30 EKEBRO CCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCC ZINC000100070358 219089822 /nfs/dbraw/zinc/08/98/22/219089822.db2.gz HTQZCKRWTXLIED-UHFFFAOYSA-N 1 0 328.561 5.327 40 30 EKEBRO CCCCCCCCCC[NH+](CCO)CCCCCCCCCC ZINC000100077091 563982351 /nfs/dbraw/zinc/98/23/51/563982351.db2.gz QRNZFGTUDVBOAY-UHFFFAOYSA-N 1 0 341.624 6.562 40 30 EKEBRO C=CCN1CC[NH+]=C1CCCCCCCCCCCCCCCCC ZINC000100307630 518866898 /nfs/dbraw/zinc/86/68/98/518866898.db2.gz BYSYAGDOWULIKL-UHFFFAOYSA-N 1 0 348.619 7.148 40 30 EKEBRO CCCCCCCCCCCCCCCCCCCCCC[NH3+] ZINC000100308738 219097021 /nfs/dbraw/zinc/09/70/21/219097021.db2.gz VPNOHCYAOXWMAR-UHFFFAOYSA-N 1 0 325.625 7.767 40 30 EKEBRO CCCCCCCCCCCCCCCCCCOCCC[NH3+] ZINC000100309566 563982526 /nfs/dbraw/zinc/98/25/26/563982526.db2.gz GWOUPOJUVSKJCH-UHFFFAOYSA-N 1 0 327.597 6.613 40 30 EKEBRO CCCCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2CC[N@H+](C)C1 ZINC000100587333 219102197 /nfs/dbraw/zinc/10/21/97/219102197.db2.gz SCKYVQMMXYGNQV-UHFFFAOYSA-N 1 0 343.511 5.165 40 30 EKEBRO CCCCCCCCCCCC[N+]1(C)CCC[C@@H]1c1cccnc1 ZINC000100674433 219104236 /nfs/dbraw/zinc/10/42/36/219104236.db2.gz SINKRQTWVXZWEE-LETIRJCYSA-N 1 0 331.568 6.284 40 30 EKEBRO CCCCCCCCCCCC[N+]1(C)CCC[C@H]1c1cccnc1 ZINC000100674439 219104437 /nfs/dbraw/zinc/10/44/37/219104437.db2.gz SINKRQTWVXZWEE-OWJIYDKWSA-N 1 0 331.568 6.284 40 30 EKEBRO CCCCCCCCCC[C@@H]([C@H](O)c1ccccc1)[NH+]1CCCCC1 ZINC000100689513 219104456 /nfs/dbraw/zinc/10/44/56/219104456.db2.gz LWMQNQBOOGFMTA-XZOQPEGZSA-N 1 0 345.571 6.105 40 30 EKEBRO CCCCCCCCCC[C@H]([C@H](O)c1ccccc1)[NH+]1CCCCC1 ZINC000100689516 219104262 /nfs/dbraw/zinc/10/42/62/219104262.db2.gz LWMQNQBOOGFMTA-DHIUTWEWSA-N 1 0 345.571 6.105 40 30 EKEBRO CCCCCCCCCC[C@@H]([C@@H](O)c1ccccc1)[NH+]1CCCCC1 ZINC000100689519 219104541 /nfs/dbraw/zinc/10/45/41/219104541.db2.gz LWMQNQBOOGFMTA-GOTSBHOMSA-N 1 0 345.571 6.105 40 30 EKEBRO CCCCCCCCCC[C@H]([C@@H](O)c1ccccc1)[NH+]1CCCCC1 ZINC000100689521 219104139 /nfs/dbraw/zinc/10/41/39/219104139.db2.gz LWMQNQBOOGFMTA-PKTZIBPZSA-N 1 0 345.571 6.105 40 30 EKEBRO CCCCCCCCCC[C@@H](C[NH+](CC)CC)[C@H](O)c1ccccc1 ZINC000100689525 568416145 /nfs/dbraw/zinc/41/61/45/568416145.db2.gz AJZZOFSTWTUZKH-XZOQPEGZSA-N 1 0 347.587 6.209 40 30 EKEBRO CCCCCCCCCC[C@H](C[NH+](CC)CC)[C@H](O)c1ccccc1 ZINC000100689528 219104393 /nfs/dbraw/zinc/10/43/93/219104393.db2.gz AJZZOFSTWTUZKH-DHIUTWEWSA-N 1 0 347.587 6.209 40 30 EKEBRO CCCCCCCCCC[C@@H](C[NH+](CC)CC)[C@@H](O)c1ccccc1 ZINC000100689531 219103975 /nfs/dbraw/zinc/10/39/75/219103975.db2.gz AJZZOFSTWTUZKH-GOTSBHOMSA-N 1 0 347.587 6.209 40 30 EKEBRO CCCCCCCCCC[C@H](C[NH+](CC)CC)[C@@H](O)c1ccccc1 ZINC000100689534 219104194 /nfs/dbraw/zinc/10/41/94/219104194.db2.gz AJZZOFSTWTUZKH-PKTZIBPZSA-N 1 0 347.587 6.209 40 30 EKEBRO CCCCCCCCCC[C@@H](C(=O)c1ccccc1)[NH+]1CCCCC1 ZINC000100693309 563982702 /nfs/dbraw/zinc/98/27/02/563982702.db2.gz HRIOXDQTKYYRLE-QFIPXVFZSA-N 1 0 343.555 6.255 40 30 EKEBRO CCCCCCCCCC[C@H](C(=O)c1ccccc1)[NH+]1CCCCC1 ZINC000100693312 520025982 /nfs/dbraw/zinc/02/59/82/520025982.db2.gz HRIOXDQTKYYRLE-JOCHJYFZSA-N 1 0 343.555 6.255 40 30 EKEBRO C[C@H]1/C(=N\O)C[C@@H](c2ccc(Cl)cc2)[NH2+][C@H]1c1ccc(Cl)cc1 ZINC000100839893 563920217 /nfs/dbraw/zinc/92/02/17/563920217.db2.gz IXJNSRRYDLWBGA-WFLZGYCFSA-N 1 0 349.261 5.235 40 30 EKEBRO C[C@H]1/C(=N\O)C[C@@H](c2ccc(Cl)cc2)[NH2+][C@@H]1c1ccc(Cl)cc1 ZINC000100839900 219108902 /nfs/dbraw/zinc/10/89/02/219108902.db2.gz IXJNSRRYDLWBGA-YSDHXNOBSA-N 1 0 349.261 5.235 40 30 EKEBRO Oc1ccc2ccccc2c1/C=N/CC12CC3C[C@H](C1)CC[C@@H](C3)C2 ZINC000100906952 219110837 /nfs/dbraw/zinc/11/08/37/219110837.db2.gz DOYBWORBPPFDRB-CUNQOXMESA-N 1 0 333.475 5.571 40 30 EKEBRO CCCCCCCCCCCC[NH+](CCOCC)CCOCC ZINC000100923395 219112019 /nfs/dbraw/zinc/11/20/19/219112019.db2.gz CGPRSHRKRQOBCU-UHFFFAOYSA-N 1 0 329.569 5.282 40 30 EKEBRO CCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC ZINC000100923466 204000312 /nfs/dbraw/zinc/00/03/12/204000312.db2.gz IVYTWWIUSUFXKE-UHFFFAOYSA-N 1 0 328.561 5.327 40 30 EKEBRO CCCCCCCCCCCCCC[N+](C)(C)CC(=O)OCC ZINC000100923472 219111563 /nfs/dbraw/zinc/11/15/63/219111563.db2.gz BZTOPRRNNRNULN-UHFFFAOYSA-N 1 0 328.561 5.327 40 30 EKEBRO CCCCCCCCCCCCOC(=O)C[N+](C)(CCC)CCC ZINC000100923611 563982803 /nfs/dbraw/zinc/98/28/03/563982803.db2.gz GQSWESWHWZNPLS-UHFFFAOYSA-N 1 0 342.588 5.717 40 30 EKEBRO CCCCCCCCCCCCCC[N+](C)(C)CCOC(C)=O ZINC000100923849 219111566 /nfs/dbraw/zinc/11/15/66/219111566.db2.gz FAVAJNAORNMTOQ-UHFFFAOYSA-N 1 0 328.561 5.327 40 30 EKEBRO CCCCC#CC[N+](CCCC)(CCCC)CCCCCCCC ZINC000100925864 219111756 /nfs/dbraw/zinc/11/17/56/219111756.db2.gz VOFQUMIXNZZPJA-UHFFFAOYSA-N 1 0 336.628 6.958 40 30 EKEBRO CCCCCCCCCCCCN1CC[NH+]=C1c1ccccc1O ZINC000100930295 219111887 /nfs/dbraw/zinc/11/18/87/219111887.db2.gz CLINQNKLPRZHAV-UHFFFAOYSA-N 1 0 330.516 5.375 40 30 EKEBRO CCCCCCCCCCCCOc1ccccc1C1=[NH+]CCN1 ZINC000100933933 563982846 /nfs/dbraw/zinc/98/28/46/563982846.db2.gz MUBDZSYHHCLHEA-UHFFFAOYSA-N 1 0 330.516 5.336 40 30 EKEBRO C=C(C)C[C@]1(O)C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1CC ZINC000101261138 219119393 /nfs/dbraw/zinc/11/93/93/219119393.db2.gz SBRJFDJPIAPOCA-LDVJMBRRSA-N 1 0 335.491 5.186 40 30 EKEBRO C=C(C)C[C@]1(O)C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@@H]1CC ZINC000101261142 219119624 /nfs/dbraw/zinc/11/96/24/219119624.db2.gz SBRJFDJPIAPOCA-MLCQCVOFSA-N 1 0 335.491 5.186 40 30 EKEBRO C=C(C)C[C@]1(O)C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H]1CC ZINC000101261145 206284494 /nfs/dbraw/zinc/28/44/94/206284494.db2.gz SBRJFDJPIAPOCA-ACESQOTJSA-N 1 0 335.491 5.186 40 30 EKEBRO C=C(C)C[C@]1(O)C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1CC ZINC000101261147 219120014 /nfs/dbraw/zinc/12/00/14/219120014.db2.gz SBRJFDJPIAPOCA-GPJHCHHRSA-N 1 0 335.491 5.186 40 30 EKEBRO C=CCC1=CC=CC(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C1=O ZINC000101406787 219126219 /nfs/dbraw/zinc/12/62/19/219126219.db2.gz PZRAYFJALQNJSL-NROUIFAESA-N 1 0 341.414 6.287 40 30 EKEBRO C=CCC1=CC=CC(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C1=O ZINC000101406790 204007086 /nfs/dbraw/zinc/00/70/86/204007086.db2.gz PZRAYFJALQNJSL-CWDNXDMPSA-N 1 0 341.414 6.287 40 30 EKEBRO CCCCCCCCCCCCCCCCCC[NH2+]CCCO ZINC000101513059 563983086 /nfs/dbraw/zinc/98/30/86/563983086.db2.gz RWRUGQKPFWDUSQ-UHFFFAOYSA-N 1 0 327.597 6.220 40 30 EKEBRO CCCCCCCCCn1cc[n+](CCCCCCCCC)c1C ZINC000101663420 219154388 /nfs/dbraw/zinc/15/43/88/219154388.db2.gz OLRPCTMWVJZOTB-UHFFFAOYSA-N 1 0 335.600 6.585 40 30 EKEBRO O/N=C1\C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1c1ccccc1 ZINC000102056210 219182971 /nfs/dbraw/zinc/18/29/71/219182971.db2.gz QWMMGJJMBIYAMK-QLUXXWCOSA-N 1 0 342.442 5.076 40 30 EKEBRO O=[N+]([O-])c1ccc(-c2ccc(/C=[NH+]\[C@H]3C[C@H]3c3ccccc3)cc2)cc1 ZINC000103513300 219310278 /nfs/dbraw/zinc/31/02/78/219310278.db2.gz MHVRYHFVOKXUDT-BYYARECASA-N 1 0 342.398 5.237 40 30 EKEBRO CCCCCCCCCCCC[C@@H](C)[N+](C)(C)Cc1ccccc1 ZINC000103683760 520014185 /nfs/dbraw/zinc/01/41/85/520014185.db2.gz BZLRKHIFCAUPPQ-JOCHJYFZSA-N 1 0 332.596 6.963 40 30 EKEBRO CCCCCCCCCCCC[C@H](C)[N+](C)(C)Cc1ccccc1 ZINC000103683764 563983436 /nfs/dbraw/zinc/98/34/36/563983436.db2.gz BZLRKHIFCAUPPQ-QFIPXVFZSA-N 1 0 332.596 6.963 40 30 EKEBRO CCCCCCCCCCCCOC(=O)C[N+]1(C)CCCCC1 ZINC000104038650 520012450 /nfs/dbraw/zinc/01/24/50/520012450.db2.gz NTHLLHAGORLLBS-UHFFFAOYSA-N 1 0 326.545 5.081 40 30 EKEBRO CCCCCCCCCCCCCCCCCCSC(N)=[NH2+] ZINC000104040845 204095451 /nfs/dbraw/zinc/09/54/51/204095451.db2.gz IQYGWEPIBFAIEX-UHFFFAOYSA-N 1 0 328.610 6.875 40 30 EKEBRO CCCCCCCCC1(C(=O)OCC[NH+](CC)CC)CCCCC1 ZINC000104049291 219342151 /nfs/dbraw/zinc/34/21/51/219342151.db2.gz JLLMBUNEHOELLK-UHFFFAOYSA-N 1 0 339.564 5.573 40 30 EKEBRO CCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C ZINC000104071988 219345049 /nfs/dbraw/zinc/34/50/49/219345049.db2.gz VVRNJCGHGNEDAV-UHFFFAOYSA-N 1 0 328.561 5.327 40 30 EKEBRO C[C@H]1CCC[C@@H]1/C(=[NH+]\c1ccc(Cl)c(Cl)c1)N1CCCCC1 ZINC000104090348 204096582 /nfs/dbraw/zinc/09/65/82/204096582.db2.gz IMPYITBOWWOOET-QARARTDJSA-N 1 0 339.310 5.946 40 30 EKEBRO CCCCCCCNC(=[NH2+])c1ccc(C(=O)OC2CCCCC2)cc1 ZINC000104091892 563983486 /nfs/dbraw/zinc/98/34/86/563983486.db2.gz KNINZGVSHZTFRC-UHFFFAOYSA-N 1 0 344.499 5.061 40 30 EKEBRO Oc1ccc(Cl)cc1C=NNc1c2ccccc2[nH+]c2ccccc21 ZINC000104093224 204096435 /nfs/dbraw/zinc/09/64/35/204096435.db2.gz NCKMTMWOCZXEPQ-UUYOSTAYSA-N 1 0 347.805 5.193 40 30 EKEBRO CCCCCCCCCC(CCCCCCCCC)[NH2+]C[C@@H](C)O ZINC000104108968 204097306 /nfs/dbraw/zinc/09/73/06/204097306.db2.gz OUAIMPXLZWTJOX-OAQYLSRUSA-N 1 0 341.624 6.607 40 30 EKEBRO CCCCCCCCCC(CCCCCCCCC)[NH2+]C[C@H](C)O ZINC000104108972 219347455 /nfs/dbraw/zinc/34/74/55/219347455.db2.gz OUAIMPXLZWTJOX-NRFANRHFSA-N 1 0 341.624 6.607 40 30 EKEBRO CCCCCCCCCCCCCCCC(=O)NCC[N+](C)(C)C ZINC000104110066 219348947 /nfs/dbraw/zinc/34/89/47/219348947.db2.gz TUVXPFGBAXGSOG-UHFFFAOYSA-O 1 0 341.604 5.290 40 30 EKEBRO CCCCCCCCCCCCCCCC(=O)NCC[NH+](C)C ZINC000104110112 219348345 /nfs/dbraw/zinc/34/83/45/219348345.db2.gz YGAIULHEOURLHG-UHFFFAOYSA-N 1 0 326.569 5.146 40 30 EKEBRO CCCCCCCCCCCC[N+](C)(C)[C@@H](C)Cc1ccccc1 ZINC000104123233 520013668 /nfs/dbraw/zinc/01/36/68/520013668.db2.gz XDDRXFQUXSBHMM-QFIPXVFZSA-N 1 0 332.596 6.615 40 30 EKEBRO CCCCCCCCCCCC[N+](C)(C)[C@H](C)Cc1ccccc1 ZINC000104123237 563983493 /nfs/dbraw/zinc/98/34/93/563983493.db2.gz XDDRXFQUXSBHMM-JOCHJYFZSA-N 1 0 332.596 6.615 40 30 EKEBRO CCCCCCCCCCCCCCCC[n+]1ccc(C#N)cc1 ZINC000104129380 563983494 /nfs/dbraw/zinc/98/34/94/563983494.db2.gz KXRDLAFDACMDEB-UHFFFAOYSA-N 1 0 329.552 6.327 40 30 EKEBRO CCCCCCCCCCCCc1ccc([N+](CC)(CC)CC)cc1 ZINC000104177290 563983517 /nfs/dbraw/zinc/98/35/17/563983517.db2.gz KQAISEFPZIMYHH-UHFFFAOYSA-N 1 0 346.623 7.517 40 30 EKEBRO CCCCCCCCCCCC[NH2+]Cc1ccc(Cl)c(Cl)c1 ZINC000104177653 520009675 /nfs/dbraw/zinc/00/96/75/520009675.db2.gz GWPKKNRMJWFWGI-UHFFFAOYSA-N 1 0 344.370 7.004 40 30 EKEBRO CCCCCCCCCCCCCCCC[n+]1cccc(C#N)c1 ZINC000104177680 563983515 /nfs/dbraw/zinc/98/35/15/563983515.db2.gz WNEVKWQVTKCPDI-UHFFFAOYSA-N 1 0 329.552 6.327 40 30 EKEBRO CCCCCCCCCCCC[S@@+](C)CCCCCCCC ZINC000104180432 219355770 /nfs/dbraw/zinc/35/57/70/219355770.db2.gz JBHAQEIVEGFKNM-JOCHJYFZSA-N 1 0 329.658 7.516 40 30 EKEBRO CCCCCCCCCCCC[S@+](C)CCCCCCCC ZINC000104180435 219355463 /nfs/dbraw/zinc/35/54/63/219355463.db2.gz JBHAQEIVEGFKNM-QFIPXVFZSA-N 1 0 329.658 7.516 40 30 EKEBRO CCCCCCCCCCCCCCCC[NH2+][C@@H](C)c1ccccc1 ZINC000104186150 563983526 /nfs/dbraw/zinc/98/35/26/563983526.db2.gz LYOOOZFJRYISTI-QHCPKHFHSA-N 1 0 345.615 7.819 40 30 EKEBRO CCCCCCCCCCCCCCCC[NH2+][C@H](C)c1ccccc1 ZINC000104186152 563983525 /nfs/dbraw/zinc/98/35/25/563983525.db2.gz LYOOOZFJRYISTI-HSZRJFAPSA-N 1 0 345.615 7.819 40 30 EKEBRO CCCCCCCCCCCCCCCC[NH+]1CCSCC1 ZINC000104190153 563983521 /nfs/dbraw/zinc/98/35/21/563983521.db2.gz MYUYWDFPEUCEOG-UHFFFAOYSA-N 1 0 327.622 6.517 40 30 EKEBRO Cc1ccc(/[NH+]=C/N(C)Sc2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000104196584 563983537 /nfs/dbraw/zinc/98/35/37/563983537.db2.gz LOYWPTGGWAAHAF-KGENOOAVSA-N 1 0 326.509 5.900 40 30 EKEBRO COC1=CC(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C(=O)C=C1 ZINC000104212153 219360713 /nfs/dbraw/zinc/36/07/13/219360713.db2.gz PWIQVDVXSMHYPT-BZROTZBESA-N 1 0 331.375 5.567 40 30 EKEBRO COC1=CC(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C(=O)C=C1 ZINC000104212158 219361242 /nfs/dbraw/zinc/36/12/42/219361242.db2.gz PWIQVDVXSMHYPT-FCVKRGBPSA-N 1 0 331.375 5.567 40 30 EKEBRO COC1=CC(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C(=O)C=C1 ZINC000104212162 219361083 /nfs/dbraw/zinc/36/10/83/219361083.db2.gz PWIQVDVXSMHYPT-FFRCMLGQSA-N 1 0 331.375 5.567 40 30 EKEBRO CCCCCCCCCCCCCCCC[n+]1ccc(CCO)cc1 ZINC000104321386 563983575 /nfs/dbraw/zinc/98/35/75/563983575.db2.gz ZFZMFQXZKBRDBL-UHFFFAOYSA-N 1 0 348.595 5.990 40 30 EKEBRO CCCCCCCC/C=C\CCCCCCCCOCCC[NH3+] ZINC000104325318 219373627 /nfs/dbraw/zinc/37/36/27/219373627.db2.gz WLEVCAPGVKRUIK-KTKRTIGZSA-N 1 0 325.581 6.389 40 30 EKEBRO CCCCCCCC/C=C/CCCCCCCCOCCC[NH3+] ZINC000104325325 204105345 /nfs/dbraw/zinc/10/53/45/204105345.db2.gz WLEVCAPGVKRUIK-MDZDMXLPSA-N 1 0 325.581 6.389 40 30 EKEBRO CCCCCCCCCCCC[C@@H](C[NH+](C)C)C(=O)c1ccccc1 ZINC000104333528 563983570 /nfs/dbraw/zinc/98/35/70/563983570.db2.gz MQMHFPBAIVWPAB-QFIPXVFZSA-N 1 0 345.571 6.358 40 30 EKEBRO CCCCCCCCCCCC[C@H](C[NH+](C)C)C(=O)c1ccccc1 ZINC000104333533 563983579 /nfs/dbraw/zinc/98/35/79/563983579.db2.gz MQMHFPBAIVWPAB-JOCHJYFZSA-N 1 0 345.571 6.358 40 30 EKEBRO Cc1ccc(/[NH+]=C(\C(c2ccccc2)c2ccccc2)N2CC2)cc1 ZINC000104333994 219374934 /nfs/dbraw/zinc/37/49/34/219374934.db2.gz YKKMROBDBAPTHK-WCWDXBQESA-N 1 0 326.443 5.173 40 30 EKEBRO C=CC[N+]1(CCO)CCN=C1CCCCCCCCCCCCC ZINC000104344590 563983577 /nfs/dbraw/zinc/98/35/77/563983577.db2.gz LEXUGUHBYUBYKG-UHFFFAOYSA-N 1 0 337.572 5.095 40 30 EKEBRO CCCCCCCCN(CCCCCCCC)C(=[NH2+])OCCCC ZINC000104355376 204106204 /nfs/dbraw/zinc/10/62/04/204106204.db2.gz PVYGLNSQLZMYGK-UHFFFAOYSA-N 1 0 340.596 6.761 40 30 EKEBRO CCCCCCCC[C@H]1O[C@H]1CCCCCCCC[N+](C)(C)C ZINC000104375400 219381438 /nfs/dbraw/zinc/38/14/38/219381438.db2.gz QYQCXBUVXGRVKB-RTWAWAEBSA-N 1 0 326.589 5.941 40 30 EKEBRO CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC[N+](C)(C)C ZINC000104375403 219381641 /nfs/dbraw/zinc/38/16/41/219381641.db2.gz QYQCXBUVXGRVKB-SFTDATJTSA-N 1 0 326.589 5.941 40 30 EKEBRO CCCCCCCC[C@H]1O[C@@H]1CCCCCCCC[N+](C)(C)C ZINC000104375406 204108115 /nfs/dbraw/zinc/10/81/15/204108115.db2.gz QYQCXBUVXGRVKB-NHCUHLMSSA-N 1 0 326.589 5.941 40 30 EKEBRO CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC[N+](C)(C)C ZINC000104375408 219381124 /nfs/dbraw/zinc/38/11/24/219381124.db2.gz QYQCXBUVXGRVKB-LEWJYISDSA-N 1 0 326.589 5.941 40 30 EKEBRO CCCCCCCCCCCCCCCC[N@H+]1C[C@@H]2CCCC[C@@H]2C1 ZINC000104377604 563983594 /nfs/dbraw/zinc/98/35/94/563983594.db2.gz JSXFTQNDPFTADO-PSWAGMNNSA-N 1 0 349.647 7.590 40 30 EKEBRO CCCCCCCCCCCCCCCC[NH+]1C[C@H]2CCCC[C@@H]2C1 ZINC000104377607 563983590 /nfs/dbraw/zinc/98/35/90/563983590.db2.gz JSXFTQNDPFTADO-DNQXCXABSA-N 1 0 349.647 7.590 40 30 EKEBRO CCCCCCCCCCCCCCCC[NH+]1C[C@@H]2CCCC[C@H]2C1 ZINC000104377612 563983599 /nfs/dbraw/zinc/98/35/99/563983599.db2.gz JSXFTQNDPFTADO-ZEQRLZLVSA-N 1 0 349.647 7.590 40 30 EKEBRO CCCCCCC[NH2+]Cc1ccc(OCc2cccs2)c(OC)c1 ZINC000105246078 564014004 /nfs/dbraw/zinc/01/40/04/564014004.db2.gz DIHYKZTYSCKLSP-UHFFFAOYSA-N 1 0 347.524 5.396 40 30 EKEBRO CCCCCCC[NH2+]Cc1ccc(-c2ccc(C(=O)OCC)cc2)o1 ZINC000105342515 564014159 /nfs/dbraw/zinc/01/41/59/564014159.db2.gz BIGPXPSOKMAVRZ-UHFFFAOYSA-N 1 0 343.467 5.183 40 30 EKEBRO CCCCCCCC[NH2+]Cc1ccc(OCc2cccs2)cc1 ZINC000105343511 564014148 /nfs/dbraw/zinc/01/41/48/564014148.db2.gz RJFUGKSGKRAIMH-UHFFFAOYSA-N 1 0 331.525 5.777 40 30 EKEBRO CCCCCCCC[NH2+]Cc1ccc(-c2ccc(C(=O)OC)cc2)o1 ZINC000105345189 563983759 /nfs/dbraw/zinc/98/37/59/563983759.db2.gz GFYGNOYCEXUNOH-UHFFFAOYSA-N 1 0 343.467 5.183 40 30 EKEBRO CCCCCCCC[NH2+]Cc1ccc(-c2ccc([C@@H](C)O)cc2)o1 ZINC000105346657 257867641 /nfs/dbraw/zinc/86/76/41/257867641.db2.gz CLIGUCAWRZCFLQ-QGZVFWFLSA-N 1 0 329.484 5.450 40 30 EKEBRO CCCCCCCC[NH2+]Cc1ccc(-c2ccc([C@H](C)O)cc2)o1 ZINC000105346663 257867675 /nfs/dbraw/zinc/86/76/75/257867675.db2.gz CLIGUCAWRZCFLQ-KRWDZBQOSA-N 1 0 329.484 5.450 40 30 EKEBRO CCCCCCCCCCC[C@@]1(C)OCO/C1=C\C[N+](C)(C)C ZINC000109088602 564133505 /nfs/dbraw/zinc/13/35/05/564133505.db2.gz OIZHSRTZRJBENA-RMWKRFJVSA-N 1 0 326.545 5.260 40 30 EKEBRO CCCCCCCCCCC[C@]1(C)OCO/C1=C\C[N+](C)(C)C ZINC000109088605 564133507 /nfs/dbraw/zinc/13/35/07/564133507.db2.gz OIZHSRTZRJBENA-YKRMCXMESA-N 1 0 326.545 5.260 40 30 EKEBRO CCN(CC)c1ccc(C=[NH+]N(c2ccccc2)c2ccccc2)cc1 ZINC000254554717 564132270 /nfs/dbraw/zinc/13/22/70/564132270.db2.gz YGBCLRRWZQSURU-UHFFFAOYSA-N 1 0 343.474 5.705 40 30 EKEBRO CC(C)[NH+](CCON=C1CCCCC/C1=C\c1ccccc1)C(C)C ZINC000299888726 564132955 /nfs/dbraw/zinc/13/29/55/564132955.db2.gz VIHOHTOSUXOBSD-RHRKZKCTSA-N 1 0 342.527 5.526 40 30 EKEBRO CC(C)[NH+](CCON=C1CCCCC/C1=C/c1ccccc1)C(C)C ZINC000299888727 564132953 /nfs/dbraw/zinc/13/29/53/564132953.db2.gz VIHOHTOSUXOBSD-YQHXDJBWSA-N 1 0 342.527 5.526 40 30 EKEBRO CCCCCc1cccc[n+]1CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000408718594 257891197 /nfs/dbraw/zinc/89/11/97/257891197.db2.gz GOECRYPCVRZDSK-UHFFFAOYSA-N 1 0 344.478 5.257 40 30 EKEBRO COc1ccc2[nH]c(-c3ccccc3)c(/C=[NH+]\Cc3ccccc3)c2c1 ZINC000408775118 564007221 /nfs/dbraw/zinc/00/72/21/564007221.db2.gz ZBFROCLEAZENJC-JLPGSUDCSA-N 1 0 340.426 5.463 40 30 EKEBRO COc1cccc2c(/C=[NH+]\Cc3ccccc3)c(-c3ccccc3)[nH]c21 ZINC000408839933 564007501 /nfs/dbraw/zinc/00/75/01/564007501.db2.gz BLVYTMWLLIMZOW-JLPGSUDCSA-N 1 0 340.426 5.463 40 30 EKEBRO COc1cccc2c(/C=[NH+]/C3CCCCC3)c(-c3ccccc3)[nH]c21 ZINC000408841845 563896171 /nfs/dbraw/zinc/89/61/71/563896171.db2.gz HZBZDAMFTDMLCV-HZHRSRAPSA-N 1 0 332.447 5.595 40 30 EKEBRO CCOc1ccc(-n2c(C)cc(/C=N/Cc3ccccc3)c2C)cc1 ZINC000409188266 563970670 /nfs/dbraw/zinc/97/06/70/563970670.db2.gz YAWAHZPSNLRFRH-XQNSMLJCSA-N 1 0 332.447 5.112 40 30 EKEBRO