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@@H]1C(=O)[C@@](c2cccs2)(C2CCCCC2)CC[N+]1(C)C ZINC000001593242 180877241 /nfs/dbraw/zinc/87/72/41/180877241.db2.gz ZFFYEAFAROICEQ-RDTXWAMCSA-N 1 0 306.495 4.004 40 30 DIEBRO Cc1cc(C)c2[nH+]c(C)cc(NN=Cc3ccc(O)cc3)c2c1 ZINC000005006986 181189678 /nfs/dbraw/zinc/18/96/78/181189678.db2.gz MDMUKNRLKSHWEN-RGVLZGJSSA-N 1 0 305.381 4.312 40 30 DIEBRO Cc1ccc2[nH+]c(C)cc(NN=Cc3ccc(Cl)cc3)c2c1 ZINC000005006950 181190022 /nfs/dbraw/zinc/19/00/22/181190022.db2.gz VILOLYTXGVZPFU-RGVLZGJSSA-N 1 0 309.800 4.373 40 30 DIEBRO O=C(C[n+]1ccccc1)[C@H]1CCC[C@H]2C[C@H]3CCCC[C@H]3C[C@@H]21 ZINC000005734400 181278882 /nfs/dbraw/zinc/27/88/82/181278882.db2.gz BARBMKSLHDLAIV-DEPCRRQNSA-N 1 0 312.477 4.176 40 30 DIEBRO C=CCOc1ccc(C[NH2+]C2CCCCCCC2)cc1OC ZINC000007523413 181471703 /nfs/dbraw/zinc/47/17/03/181471703.db2.gz QLMWSDASFRPHSD-UHFFFAOYSA-N 1 0 303.446 4.463 40 30 DIEBRO O=C(/C=C(\C[NH+]1CCCCC1)c1ccccc1)c1ccccc1 ZINC000016973521 182067242 /nfs/dbraw/zinc/06/72/42/182067242.db2.gz CBYJKJGKBLKXIH-CAPFRKAQSA-N 1 0 305.421 4.439 40 30 DIEBRO C=CC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000008471483 518951889 /nfs/dbraw/zinc/95/18/89/518951889.db2.gz JQXGDTFXSBBLMP-UHFFFAOYSA-N 1 0 317.816 4.203 40 30 DIEBRO CC(C)Cc1ccc([C@H](C)CC2=CC[C@H](C[NH+](C)C)C2=O)cc1 ZINC000001618761 519447626 /nfs/dbraw/zinc/44/76/26/519447626.db2.gz JDHYMWAEZLVCTP-OXQOHEQNSA-N 1 0 313.485 4.456 40 30 DIEBRO CC(C)(C[NH+]1CCCCC1)C(=O)/C=C/c1ccc(Cl)cc1 ZINC000001626390 563287940 /nfs/dbraw/zinc/28/79/40/563287940.db2.gz LGCANOJKAYCFJZ-DHZHZOJOSA-N 1 0 305.849 4.434 40 30 DIEBRO CCCCCCCC[C@@H](C)[NH2+]CCOC(=O)c1ccc(N)cc1 ZINC000095848446 563530914 /nfs/dbraw/zinc/53/09/14/563530914.db2.gz QPVJXUJIGKGAHF-MRXNPFEDSA-N 1 0 320.477 4.154 40 30 DIEBRO O/N=C1/CCC[C@H]1[N@H+](CCc1ccccc1)Cc1ccccc1 ZINC000100986900 563555361 /nfs/dbraw/zinc/55/53/61/563555361.db2.gz DAXFCZSUYWAQLH-GOBJLOIFSA-N 1 0 308.425 4.114 40 30 DIEBRO C=CCOc1ccc(C[NH2+]Cc2ccc(C)cc2)cc1OCC ZINC000007538018 563831905 /nfs/dbraw/zinc/83/19/05/563831905.db2.gz LCYJRPLAXAEIDU-UHFFFAOYSA-N 1 0 311.425 4.248 40 30 DIEBRO C=CC[NH2+]Cc1cccc(OC)c1OCc1ccc(Cl)cc1 ZINC000008495296 563835075 /nfs/dbraw/zinc/83/50/75/563835075.db2.gz XFXWIKUDOLJITA-UHFFFAOYSA-N 1 0 317.816 4.203 40 30 DIEBRO CCCCCCc1cccc[n+]1CC(=O)c1ccc(F)cc1 ZINC000001666176 520136670 /nfs/dbraw/zinc/13/66/70/520136670.db2.gz CEYQCXNFXRXFMD-UHFFFAOYSA-N 1 0 300.397 4.119 40 30 DIEBRO CCCCCc1cc[n+](CC(=O)c2ccc(SC)cc2)cc1 ZINC000001667451 520320701 /nfs/dbraw/zinc/32/07/01/520320701.db2.gz NTHDTSVWEUQRJI-UHFFFAOYSA-N 1 0 314.474 4.312 40 30 DIEBRO CCCCCc1cc[n+](CC(=O)c2ccc(Cl)cc2)cc1 ZINC000001665271 520321526 /nfs/dbraw/zinc/32/15/26/520321526.db2.gz FPDFJIWCTBXEPC-UHFFFAOYSA-N 1 0 302.825 4.243 40 30 DIEBRO CC[NH+](CC)CCOc1ccc(C(=O)/C=C\c2ccccc2)cc1 ZINC000004683496 520698099 /nfs/dbraw/zinc/69/80/99/520698099.db2.gz LZBQTJUASOHOGJ-GDNBJRDFSA-N 1 0 323.436 4.303 40 30 DIEBRO C[N@@H+]1[C@@H](c2ccccc2)[C@@H]2CCC[C@@H](C2=NN)[C@H]1c1ccccc1 ZINC000009242555 563271125 /nfs/dbraw/zinc/27/11/25/563271125.db2.gz AZCIWMNOPWJILR-NZXJAIKPSA-N 1 0 319.452 4.145 40 30 DIEBRO O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000100971170 563633154 /nfs/dbraw/zinc/63/31/54/563633154.db2.gz KQJQNSLESJCQQO-RZJLRAQDSA-N 1 0 320.436 4.318 40 30 DIEBRO CC(C)(O)c1ccccc1[S@+]1OC(C)(C)c2ccccc21 ZINC000005438715 181243082 /nfs/dbraw/zinc/24/30/82/181243082.db2.gz FYHAASJSSCHHKH-NRFANRHFSA-N 1 0 301.431 4.131 40 30 DIEBRO O/N=C1\Cc2ccccc2[C@H]1[NH+]1CCC(Cc2ccccc2)CC1 ZINC000006829450 181396015 /nfs/dbraw/zinc/39/60/15/181396015.db2.gz GEIJOHAFNRWGQC-JBCNATCCSA-N 1 0 320.436 4.069 40 30 DIEBRO C=CC[NH2+]Cc1ccc(-c2ccc(Br)cc2C)o1 ZINC000020875927 182251660 /nfs/dbraw/zinc/25/16/60/182251660.db2.gz JEBTWLWBVFGNEG-UHFFFAOYSA-N 1 0 306.203 4.293 40 30 DIEBRO CC[N+](/C=C/C(=O)c1ccc(Br)cc1)(CC)CC ZINC000000157970 563225681 /nfs/dbraw/zinc/22/56/81/563225681.db2.gz WLQWELFIOVRXHV-VAWYXSNFSA-N 1 0 311.243 4.022 40 30 DIEBRO C[N@H+](CC[C@@](C#N)(CCC#N)c1ccccc1)Cc1ccccc1 ZINC000001870401 563296955 /nfs/dbraw/zinc/29/69/55/563296955.db2.gz PFGSRWKMSQVMCU-OAQYLSRUSA-N 1 0 317.436 4.274 40 30 DIEBRO O=C(C[n+]1ccccc1)[C@@H]1CCC[C@@H]2C[C@H]3CCCC[C@H]3C[C@@H]21 ZINC000005734402 181278459 /nfs/dbraw/zinc/27/84/59/181278459.db2.gz BARBMKSLHDLAIV-IVDHNXQLSA-N 1 0 312.477 4.176 40 30 DIEBRO C[NH+](C)C[C@@H]1CCC/C(=C\c2ccc(Cl)c(Cl)c2)C1=O ZINC000006003750 181304747 /nfs/dbraw/zinc/30/47/47/181304747.db2.gz XZHSEFMXDPDUKO-RPHSKFLZSA-N 1 0 312.240 4.308 40 30 DIEBRO CC(C)Cc1ccc([C@@H](C)CC2=CC[C@H](C[NH+](C)C)C2=O)cc1 ZINC000001618760 519445336 /nfs/dbraw/zinc/44/53/36/519445336.db2.gz JDHYMWAEZLVCTP-OXJNMPFZSA-N 1 0 313.485 4.456 40 30 DIEBRO CC(C)Cc1ccc([C@H](C)CC2=CC[C@@H](C[NH+](C)C)C2=O)cc1 ZINC000001618759 519447940 /nfs/dbraw/zinc/44/79/40/519447940.db2.gz JDHYMWAEZLVCTP-UZLBHIALSA-N 1 0 313.485 4.456 40 30 DIEBRO CCCCCCCCCC[N+](C)(C)CC(=O)N1CCCCC1 ZINC000100934604 563554766 /nfs/dbraw/zinc/55/47/66/563554766.db2.gz WAJRNMOQRWBQIL-UHFFFAOYSA-N 1 0 311.534 4.216 40 30 DIEBRO C[C@@H]([NH2+][C@@H]1CCCC[C@]1(O)C#Cc1ccccc1)c1ccccc1 ZINC000095951410 563822150 /nfs/dbraw/zinc/82/21/50/563822150.db2.gz AARQIPNIUYKDTQ-QIJUGHKUSA-N 1 0 319.448 4.063 40 30 DIEBRO CC[N+](=C/C=C(\Cl)c1ccc(Br)cc1)CC ZINC000002557622 563938991 /nfs/dbraw/zinc/93/89/91/563938991.db2.gz KCEJKIXKUNDFPB-LCYFTJDESA-N 1 0 301.635 4.152 40 30 DIEBRO CCN1c2ccccc2C[C@](C#N)(CC[NH+](C)C)c2ccccc21 ZINC000005389807 181237941 /nfs/dbraw/zinc/23/79/41/181237941.db2.gz NMGNTQDDUWMBKZ-NRFANRHFSA-N 1 0 319.452 4.114 40 30 DIEBRO C[NH+](C)CCC(=NNc1ccc(Cl)cc1)c1ccccc1 ZINC000005888789 181293283 /nfs/dbraw/zinc/29/32/83/181293283.db2.gz ARIUKNPHGWIPEH-LVZFUZTISA-N 1 0 301.821 4.108 40 30 DIEBRO CC[n+]1c(/C=N\c2ccc(N(C)C)cc2)sc2ccccc21 ZINC000017024302 182068274 /nfs/dbraw/zinc/06/82/74/182068274.db2.gz SIKNMJZVEJMUKQ-UHFFFAOYSA-N 1 0 310.446 4.025 40 30 DIEBRO Cc1[nH+]c2ccccc2c(N)c1C(=O)/C=C/c1ccc(F)cc1 ZINC000017031299 182069202 /nfs/dbraw/zinc/06/92/02/182069202.db2.gz UQEYSSZWNJSPKW-DHZHZOJOSA-N 1 0 306.340 4.161 40 30 DIEBRO C=CC[NH2+]Cc1ccc(-c2ccc(Br)c(C)c2)o1 ZINC000020875795 182251599 /nfs/dbraw/zinc/25/15/99/182251599.db2.gz XLWOFZXFRFZPJF-UHFFFAOYSA-N 1 0 306.203 4.293 40 30 DIEBRO O=[N+](C=c1ccc(=CN(O)c2ccccc2)cc1)c1ccccc1 ZINC000104090312 193981018 /nfs/dbraw/zinc/98/10/18/193981018.db2.gz WVLPWNBZMLAWFO-YHARCJFQSA-N 1 0 316.360 4.208 40 30 DIEBRO Cc1cc(N2CCCC2)ccc1/C=[NH+]/OCc1ccccc1C#N ZINC000408594687 257229190 /nfs/dbraw/zinc/22/91/90/257229190.db2.gz JPROUZRIZNVKQD-HYARGMPZSA-N 1 0 319.408 4.018 40 30 DIEBRO C[C@@H](C[NH+](C)C)C(=CCc1ccccc1)N=Nc1ccccc1 ZINC000005759001 563330948 /nfs/dbraw/zinc/33/09/48/563330948.db2.gz TXBAASCQNLBKGH-MAAMZWDHSA-N 1 0 307.441 4.366 40 30 DIEBRO O=C1c2ccccc2[C@H]([NH+]2CCCCC2)/C1=C\c1ccccc1 ZINC000079712210 563515428 /nfs/dbraw/zinc/51/54/28/563515428.db2.gz BAHQYEATYGDCKK-ZAQQZEBGSA-N 1 0 303.405 4.494 40 30 DIEBRO C[N+]1(C)CC[C@](CCC2CCCCC2)(c2ccccc2)C(=O)C1 ZINC000001594108 180876745 /nfs/dbraw/zinc/87/67/45/180876745.db2.gz AHXHUVSAZKCMEY-OAQYLSRUSA-N 1 0 314.493 4.334 40 30 DIEBRO COc1ccccc1C=NNc1cc(C)[nH+]c2ccc(C)cc12 ZINC000005006951 181189734 /nfs/dbraw/zinc/18/97/34/181189734.db2.gz UKFVTDXLICKGEA-UDWIEESQSA-N 1 0 305.381 4.306 40 30 DIEBRO ON=C1[C@@H]2CCC[C@H]1[C@H](c1ccccc1)[NH2+][C@H]2c1ccccc1 ZINC000005493407 181249360 /nfs/dbraw/zinc/24/93/60/181249360.db2.gz RIOCFBAWPXRPAZ-RDGPPVDQSA-N 1 0 306.409 4.319 40 30 DIEBRO O=[N+](C=c1ccc(=CN(O)c2ccccc2)cc1)c1ccccc1 ZINC000017021097 182068335 /nfs/dbraw/zinc/06/83/35/182068335.db2.gz WVLPWNBZMLAWFO-BMJUYKDLSA-N 1 0 316.360 4.208 40 30 DIEBRO CCCCCCCCCCCC[N+]1(C)CCS(=O)CC1 ZINC000104171469 262514931 /nfs/dbraw/zinc/51/49/31/262514931.db2.gz LIONSWLTHJGDJR-UHFFFAOYSA-N 1 0 302.548 4.116 40 30 DIEBRO C=CC[NH2+]Cc1cc(Cl)c(OCc2ccccc2)c(OC)c1 ZINC000008470346 518952382 /nfs/dbraw/zinc/95/23/82/518952382.db2.gz ZHNWFCIIFXZSCY-UHFFFAOYSA-N 1 0 317.816 4.203 40 30 DIEBRO C=CC[NH2+]Cc1ccc(OCc2ccccc2Cl)c(OC)c1 ZINC000008472133 518952856 /nfs/dbraw/zinc/95/28/56/518952856.db2.gz WYYPCPWFCFOXRE-UHFFFAOYSA-N 1 0 317.816 4.203 40 30 DIEBRO O=C1c2ccccc2[C@@H]([NH+]2CCCCC2)/C1=C\c1ccccc1 ZINC000079712201 563515086 /nfs/dbraw/zinc/51/50/86/563515086.db2.gz BAHQYEATYGDCKK-ZWUNQBBJSA-N 1 0 303.405 4.494 40 30 DIEBRO O=C(C[n+]1ccccc1)[C@@H]1CCC[C@H]2C[C@H]3CCCC[C@H]3C[C@H]12 ZINC000005734399 181278829 /nfs/dbraw/zinc/27/88/29/181278829.db2.gz BARBMKSLHDLAIV-CXQPBAHBSA-N 1 0 312.477 4.176 40 30 DIEBRO C[NH+](C)C[C@H]1CCC/C(=C\c2ccc(Cl)c(Cl)c2)C1=O ZINC000006003752 181305103 /nfs/dbraw/zinc/30/51/03/181305103.db2.gz XZHSEFMXDPDUKO-YQCJOKCJSA-N 1 0 312.240 4.308 40 30 DIEBRO N#Cc1ccccc1CO/[NH+]=C/c1ccc(N2CCCCC2)cc1 ZINC000408593537 257229280 /nfs/dbraw/zinc/22/92/80/257229280.db2.gz AWWPFVMWWMNHJG-PXLXIMEGSA-N 1 0 319.408 4.099 40 30 DIEBRO C=C(C)C[N@@H+](CC)Cc1c(-c2ccccc2)nc2sccn21 ZINC000006564570 257231092 /nfs/dbraw/zinc/23/10/92/257231092.db2.gz MLJKNWKJJWXSFY-UHFFFAOYSA-N 1 0 311.454 4.461 40 30 DIEBRO CCCCCCCC[NH2+]C(C)(C)COC(=O)c1ccc(N)cc1 ZINC000001669889 520034643 /nfs/dbraw/zinc/03/46/43/520034643.db2.gz JHYUJIWHYVXXNM-UHFFFAOYSA-N 1 0 320.477 4.154 40 30 DIEBRO C[C@@H](C[NH+](C)C)C(=CCc1ccccc1)N=Nc1ccccc1 ZINC000017174668 524572025 /nfs/dbraw/zinc/57/20/25/524572025.db2.gz TXBAASCQNLBKGH-PKGJIVAYSA-N 1 0 307.441 4.366 40 30 DIEBRO CC[N+](/C=C/C(=O)c1cccc(Br)c1)(CC)CC ZINC000000160710 563225884 /nfs/dbraw/zinc/22/58/84/563225884.db2.gz DGVIZAQMBYCGKG-ZHACJKMWSA-N 1 0 311.243 4.022 40 30 DIEBRO C[C@H]1C(=O)[C@](c2cccs2)(C2CCCCC2)CC[N+]1(C)C ZINC000001593239 180877360 /nfs/dbraw/zinc/87/73/60/180877360.db2.gz ZFFYEAFAROICEQ-KSSFIOAISA-N 1 0 306.495 4.004 40 30 DIEBRO CCC[N+](/C=C/C(=O)c1ccc(OC)cc1)(CCC)CCC ZINC000002557626 180935372 /nfs/dbraw/zinc/93/53/72/180935372.db2.gz AYFJVQSDJPGMMF-FOWTUZBSSA-N 1 0 304.454 4.438 40 30 DIEBRO CC(C)Cc1ccc([C@@H](C)CC2=CC[C@@H](C[NH+](C)C)C2=O)cc1 ZINC000031821252 519446474 /nfs/dbraw/zinc/44/64/74/519446474.db2.gz JDHYMWAEZLVCTP-JXFKEZNVSA-N 1 0 313.485 4.456 40 30 DIEBRO C[C@@H](C[NH+](C)C)C(=CCc1ccccc1)N=Nc1ccccc1 ZINC000017174667 524572055 /nfs/dbraw/zinc/57/20/55/524572055.db2.gz TXBAASCQNLBKGH-SVVLZJJKSA-N 1 0 307.441 4.366 40 30 DIEBRO CCCCC[C@H](C[NH+](C)C)C(=O)/C=C/c1ccc(OC)cc1 ZINC000001574748 563285657 /nfs/dbraw/zinc/28/56/57/563285657.db2.gz OTANJPJTDDMPRE-GWKQRERASA-N 1 0 303.446 4.036 40 30 DIEBRO O=C(/C=C/C1=C([NH+]2CCCC2)Cc2ccccc21)c1ccccc1 ZINC000055112181 563472144 /nfs/dbraw/zinc/47/21/44/563472144.db2.gz BFBNNRYQWZCJGA-OUKQBFOZSA-N 1 0 315.416 4.489 40 30 DIEBRO CCCCCCCC[NH2+]Cc1ccc(OC)c(OC)c1OC ZINC000102561744 1041144830 /nfs/dbraw/zinc/14/48/30/1041144830.db2.gz NLYGGLFLWMBMNL-UHFFFAOYSA-N 1 0 309.450 4.163 40 30 DIEBRO Cc1ccc[n+](CC(=O)c2ccc3c(ccc4ccccc43)c2)c1 ZINC000001668068 180885946 /nfs/dbraw/zinc/88/59/46/180885946.db2.gz MAGXUAQMIBFAIY-UHFFFAOYSA-N 1 0 312.392 4.472 40 30 DIEBRO CC(C)[NH+](CC[C@](C#N)(c1ccccc1)c1ccccn1)C(C)C ZINC000005138318 181208525 /nfs/dbraw/zinc/20/85/25/181208525.db2.gz SSDIPWVFVFRNKB-NRFANRHFSA-N 1 0 321.468 4.400 40 30 DIEBRO Cc1cccc[n+]1CC(=O)c1ccc2c(ccc3ccccc32)c1 ZINC000006237893 181321750 /nfs/dbraw/zinc/32/17/50/181321750.db2.gz QQLGCIZRMZFCQM-UHFFFAOYSA-N 1 0 312.392 4.472 40 30 DIEBRO COc1ccc([C@H]2CCC(=C[NH2+]Nc3ccccc3)C(=O)C2)cc1 ZINC000112257223 256584865 /nfs/dbraw/zinc/58/48/65/256584865.db2.gz ZMBKTAXFGMIMBR-WUVIJCSQSA-N 1 0 322.408 4.032 40 30 DIEBRO COc1ccc(C/[NH+]=C\c2ccc(N3CCCCC3)cc2)cc1 ZINC000408960405 257225451 /nfs/dbraw/zinc/22/54/51/257225451.db2.gz LKWAPZBEQMHQKG-QNGOZBTKSA-N 1 0 308.425 4.305 40 30 DIEBRO CCCCn1c(=O)cc(NNc2ccccc2)c2ccccc21 ZINC000255190367 568417066 /nfs/dbraw/zinc/41/70/66/568417066.db2.gz WVBGJRWJSURMBT-HEHNFIMWSA-N 1 0 307.397 4.040 40 30 DIEBRO CSc1ccc(C(=O)C[n+]2cc3ccccc3cc2C)cc1 ZINC000001598329 180876904 /nfs/dbraw/zinc/87/69/04/180876904.db2.gz CQLLHOKZBJRJKN-UHFFFAOYSA-N 1 0 308.426 4.041 40 30 DIEBRO O=C1c2ccccc2[C@@H]([NH+]2CCCCC2)/C1=C/c1ccccc1 ZINC000079712199 191964430 /nfs/dbraw/zinc/96/44/30/191964430.db2.gz BAHQYEATYGDCKK-RMWKRFJVSA-N 1 0 303.405 4.494 40 30 DIEBRO C[N@H+]1[C@@H](c2ccccc2)[C@H]2CCC[C@H](C2=NN)[C@@H]1c1ccccc1 ZINC000005510249 181251257 /nfs/dbraw/zinc/25/12/57/181251257.db2.gz AZCIWMNOPWJILR-YHELAOLJSA-N 1 0 319.452 4.145 40 30 DIEBRO C[NH+](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118923089 194941770 /nfs/dbraw/zinc/94/17/70/194941770.db2.gz QAATUIAEDYCVNN-PXQJOHHUSA-N 1 0 315.501 4.449 40 30 DIEBRO CC[NH+](CC)CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000016968903 520698839 /nfs/dbraw/zinc/69/88/39/520698839.db2.gz LZBQTJUASOHOGJ-XNTDXEJSSA-N 1 0 323.436 4.303 40 30 DIEBRO O=C(C[n+]1ccc(C=Cc2ccccc2)cc1)c1ccccc1 ZINC000007966345 563343336 /nfs/dbraw/zinc/34/33/36/563343336.db2.gz SOPZSXXOGINEDJ-VAWYXSNFSA-N 1 0 300.381 4.027 40 30 DIEBRO O=C1c2ccccc2[C@H]([NH+]2CCCCC2)/C1=C/c1ccccc1 ZINC000079712205 563515231 /nfs/dbraw/zinc/51/52/31/563515231.db2.gz BAHQYEATYGDCKK-YKRMCXMESA-N 1 0 303.405 4.494 40 30 DIEBRO CC[C@H](C)Nc1ccccc1C=[NH+][N-]c1ccc([N+](=O)[O-])cc1 ZINC000111506653 563650015 /nfs/dbraw/zinc/65/00/15/563650015.db2.gz PXXDACZBPNLVSP-CYUIRQCWSA-N 1 0 312.373 4.251 40 30 DIEBRO C[C@H]([NH2+][C@@H]1CCCC[C@@]1(O)C#Cc1ccccc1)c1ccccc1 ZINC000169410306 563889246 /nfs/dbraw/zinc/88/92/46/563889246.db2.gz AARQIPNIUYKDTQ-VLCRHTCISA-N 1 0 319.448 4.063 40 30 DIEBRO C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCC1 ZINC000002042885 180907429 /nfs/dbraw/zinc/90/74/29/180907429.db2.gz VVFAEIVTILBSKD-GOSISDBHSA-N 1 0 304.437 4.371 40 30 DIEBRO C(#Cc1ccccc1)C[N+]1(CCOc2ccccc2)CCCCC1 ZINC000005003964 181188934 /nfs/dbraw/zinc/18/89/34/181188934.db2.gz MHRHRQLVDIEIAW-UHFFFAOYSA-N 1 0 320.456 4.118 40 30 DIEBRO O=C(/C=C(/C[NH+]1CCCCC1)c1ccccc1)c1ccccc1 ZINC000005105199 181203760 /nfs/dbraw/zinc/20/37/60/181203760.db2.gz CBYJKJGKBLKXIH-SILNSSARSA-N 1 0 305.421 4.439 40 30 DIEBRO ON=C1[C@@H]2CCC[C@H]1[C@@H](c1ccccc1)[NH2+][C@H]2c1ccccc1 ZINC000005493405 181249303 /nfs/dbraw/zinc/24/93/03/181249303.db2.gz RIOCFBAWPXRPAZ-SEXKYXSUSA-N 1 0 306.409 4.319 40 30 DIEBRO O=C(/C=C/[n+]1cccc(Cc2ccccc2)c1)c1ccc(F)cc1 ZINC000005683579 181271912 /nfs/dbraw/zinc/27/19/12/181271912.db2.gz XOFYZOFYBXYMQR-WYMLVPIESA-N 1 0 318.371 4.058 40 30 DIEBRO O=C(C[n+]1ccccc1)[C@H]1CCC[C@@H]2C[C@H]3CCCC[C@H]3C[C@@H]21 ZINC000005734405 181278480 /nfs/dbraw/zinc/27/84/80/181278480.db2.gz BARBMKSLHDLAIV-RMMWZPCPSA-N 1 0 312.477 4.176 40 30 DIEBRO CCN(CC)c1ccc(/C=[NH+]/OCc2ccccc2C#N)c(C)c1 ZINC000408595272 257229138 /nfs/dbraw/zinc/22/91/38/257229138.db2.gz LTVWKPMOPJZPDR-HYARGMPZSA-N 1 0 321.424 4.264 40 30 DIEBRO CC[NH+](CC)CCC(=O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000001638164 520588524 /nfs/dbraw/zinc/58/85/24/520588524.db2.gz OFCZQULPBUZYMI-FNORWQNLSA-N 1 0 300.229 4.308 40 30 DIEBRO C[C@@H](C[NH+](C)C)C(=CCc1ccccc1)N=Nc1ccccc1 ZINC000017174666 524570077 /nfs/dbraw/zinc/57/00/77/524570077.db2.gz TXBAASCQNLBKGH-HKDAAGMHSA-N 1 0 307.441 4.366 40 30 DIEBRO O=C(C[n+]1cccc2cc(Cl)ccc21)c1ccc(Cl)cc1 ZINC000001665261 563290036 /nfs/dbraw/zinc/29/00/36/563290036.db2.gz VLJDRRBEALBWLJ-UHFFFAOYSA-N 1 0 317.195 4.317 40 30 DIEBRO C[NH+](C)C[C@@H]1CCC/C(=C/c2ccc(Cl)c(Cl)c2)C1=O ZINC000001855945 563296252 /nfs/dbraw/zinc/29/62/52/563296252.db2.gz XZHSEFMXDPDUKO-FSBNRTBOSA-N 1 0 312.240 4.308 40 30 DIEBRO COc1ccc(CC/[NH+]=C\c2ccc(Cl)cc2)cc1OC ZINC000104144517 563562996 /nfs/dbraw/zinc/56/29/96/563562996.db2.gz UABUEEHVUFGZBY-UNOMPAQXSA-N 1 0 303.789 4.019 40 30 DIEBRO CCN(CC)c1ccc(/C=[NH+]/NCc2ccc(Cl)cc2)cc1 ZINC000010118841 563652108 /nfs/dbraw/zinc/65/21/08/563652108.db2.gz SHQAMSLJAOOAQN-KGENOOAVSA-N 1 0 315.848 4.310 40 30 DIEBRO C=CCn1ncc(C[NH2+]C2(c3ccccc3F)CCCC2)c1C ZINC000012330675 563838723 /nfs/dbraw/zinc/83/87/23/563838723.db2.gz JZRCHWMTQVUBRP-UHFFFAOYSA-N 1 0 313.420 4.076 40 30 DIEBRO C[C@H]([NH2+][C@H]1CCCC[C@@]1(O)C#Cc1ccccc1)c1ccccc1 ZINC000169410342 563889291 /nfs/dbraw/zinc/88/92/91/563889291.db2.gz AARQIPNIUYKDTQ-YUXAGFNASA-N 1 0 319.448 4.063 40 30 DIEBRO O=C(/C(=C/c1ccccc1)C[NH+]1CCCCC1)c1ccccc1 ZINC000004991038 181185964 /nfs/dbraw/zinc/18/59/64/181185964.db2.gz UBMWIWOZOGGSGI-CAPFRKAQSA-N 1 0 305.421 4.439 40 30 DIEBRO CC(C)[NH+](CC[C@@](C#N)(c1ccccc1)c1ccccn1)C(C)C ZINC000005138315 181208716 /nfs/dbraw/zinc/20/87/16/181208716.db2.gz SSDIPWVFVFRNKB-OAQYLSRUSA-N 1 0 321.468 4.400 40 30 DIEBRO C[N+]1(C)CC[C@@](CCC2CCCCC2)(c2ccccc2)C(=O)C1 ZINC000005699684 181274342 /nfs/dbraw/zinc/27/43/42/181274342.db2.gz AHXHUVSAZKCMEY-NRFANRHFSA-N 1 0 314.493 4.334 40 30 DIEBRO C[NH+](C)CCC(=NNc1ccc(Cl)cc1)c1ccccc1 ZINC000016953410 182066055 /nfs/dbraw/zinc/06/60/55/182066055.db2.gz ARIUKNPHGWIPEH-JZJYNLBNSA-N 1 0 301.821 4.108 40 30 DIEBRO C=Cc1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000001768364 331467748 /nfs/dbraw/zinc/46/77/48/331467748.db2.gz QSMKMXGOKLEQBP-UHFFFAOYSA-N 1 0 300.381 4.167 40 30 DIEBRO CCCCC[C@@H](C[NH+](C)C)C(=O)/C=C\c1ccc(OC)cc1 ZINC000017126408 520290949 /nfs/dbraw/zinc/29/09/49/520290949.db2.gz OTANJPJTDDMPRE-IFCKCIONSA-N 1 0 303.446 4.036 40 30 DIEBRO CC[NH+](CC)CCC(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000017224075 520588711 /nfs/dbraw/zinc/58/87/11/520588711.db2.gz OFCZQULPBUZYMI-ALCCZGGFSA-N 1 0 300.229 4.308 40 30 DIEBRO CCCCC[C@@H](C[NH+](C)C)C(=O)/C=C/c1ccc(OC)cc1 ZINC000001574746 563285662 /nfs/dbraw/zinc/28/56/62/563285662.db2.gz OTANJPJTDDMPRE-WKOYGUFESA-N 1 0 303.446 4.036 40 30 DIEBRO Cc1cc2ccccc2c[n+]1CC(=O)c1ccc2ccccc2c1 ZINC000001667313 563290039 /nfs/dbraw/zinc/29/00/39/563290039.db2.gz NOTVSERAUWDQEK-UHFFFAOYSA-N 1 0 312.392 4.472 40 30 DIEBRO C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCC1 ZINC000001700295 563291881 /nfs/dbraw/zinc/29/18/81/563291881.db2.gz VVFAEIVTILBSKD-SFHVURJKSA-N 1 0 304.437 4.371 40 30 DIEBRO CC[C@@H](C)Nc1ccccc1C=[NH+][N-]c1ccc([N+](=O)[O-])cc1 ZINC000111506649 563649879 /nfs/dbraw/zinc/64/98/79/563649879.db2.gz PXXDACZBPNLVSP-FDIDITGRSA-N 1 0 312.373 4.251 40 30 DIEBRO C=CC[N@H+]1[C@H](c2cccc(F)c2)C[C@]2(C)C(=O)CCCC[C@H]12 ZINC000212418436 563878704 /nfs/dbraw/zinc/87/87/04/563878704.db2.gz SLDFMMUJUQUEEF-LNLFQRSKSA-N 1 0 301.405 4.277 40 30 DIEBRO CCCCCCCC[NH2+]Cc1cc(OC)c(OC)c(OC)c1 ZINC000102561751 1041144164 /nfs/dbraw/zinc/14/41/64/1041144164.db2.gz OPMFTJAEHGDLRH-UHFFFAOYSA-N 1 0 309.450 4.163 40 30 DIEBRO CCc1cccc[n+]1CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000001559954 1044345387 /nfs/dbraw/zinc/34/53/87/1044345387.db2.gz INMGAJWUTKWXTH-UHFFFAOYSA-N 1 0 302.397 4.086 40 30 DIEBRO O=C(/C(=C\c1ccccc1)C[NH+]1CCCCC1)c1ccccc1 ZINC000017020420 182068489 /nfs/dbraw/zinc/06/84/89/182068489.db2.gz UBMWIWOZOGGSGI-SILNSSARSA-N 1 0 305.421 4.439 40 30 DIEBRO C=CCOC[C@@H](O)C[N@@H+](C)CCCCCCCCCCCC ZINC000104144272 256578179 /nfs/dbraw/zinc/57/81/79/256578179.db2.gz LRBQRWUEWNCQLE-IBGZPJMESA-N 1 0 313.526 4.403 40 30 DIEBRO C=CC[NH2+]Cc1ccc(OCc2cccc(Cl)c2)c(OC)c1 ZINC000008471896 518953127 /nfs/dbraw/zinc/95/31/27/518953127.db2.gz DNEVJJPONZQBAI-UHFFFAOYSA-N 1 0 317.816 4.203 40 30 DIEBRO C=CC[NH2+]Cc1cccc(OC)c1OCc1ccccc1Cl ZINC000008495580 518955555 /nfs/dbraw/zinc/95/55/55/518955555.db2.gz ZZPPNFPSEHTWMX-UHFFFAOYSA-N 1 0 317.816 4.203 40 30 DIEBRO C=CCOc1c(Cl)cc(C[NH2+]Cc2ccccc2)cc1OC ZINC000008470157 519004752 /nfs/dbraw/zinc/00/47/52/519004752.db2.gz QKRXSFZDKGYLBG-UHFFFAOYSA-N 1 0 317.816 4.203 40 30 DIEBRO CCCCC[C@H](C[NH+](C)C)C(=O)/C=C\c1ccc(OC)cc1 ZINC000017126411 520311882 /nfs/dbraw/zinc/31/18/82/520311882.db2.gz OTANJPJTDDMPRE-VWILAXROSA-N 1 0 303.446 4.036 40 30 DIEBRO C[C@@H]1C(=O)[C@](c2cccs2)(C2CCCCC2)CC[N+]1(C)C ZINC000001593240 563286951 /nfs/dbraw/zinc/28/69/51/563286951.db2.gz ZFFYEAFAROICEQ-KDOFPFPSSA-N 1 0 306.495 4.004 40 30 DIEBRO Cc1ccc(C(=O)/C=C/[n+]2cccc(Cc3ccccc3)c2)cc1 ZINC000004276985 181091179 /nfs/dbraw/zinc/09/11/79/181091179.db2.gz RJVLUMGDJMKACA-FYWRMAATSA-N 1 0 314.408 4.227 40 30 DIEBRO CC(C)(O)c1ccccc1[S@@+]1OC(C)(C)c2ccccc21 ZINC000005438733 181242769 /nfs/dbraw/zinc/24/27/69/181242769.db2.gz FYHAASJSSCHHKH-OAQYLSRUSA-N 1 0 301.431 4.131 40 30 DIEBRO O/N=C1\Cc2ccccc2[C@@H]1[NH+]1CCC(Cc2ccccc2)CC1 ZINC000006829451 181396534 /nfs/dbraw/zinc/39/65/34/181396534.db2.gz GEIJOHAFNRWGQC-MRJHHRETSA-N 1 0 320.436 4.069 40 30 DIEBRO CC(C)(C[NH+]1CCCCC1)C(=O)/C=C\c1ccc(Cl)cc1 ZINC000017210812 182079776 /nfs/dbraw/zinc/07/97/76/182079776.db2.gz LGCANOJKAYCFJZ-FLIBITNWSA-N 1 0 305.849 4.434 40 30 DIEBRO CCCCCCCC[C@H](C)[NH2+]CCOC(=O)c1ccc(N)cc1 ZINC000095848448 563530651 /nfs/dbraw/zinc/53/06/51/563530651.db2.gz QPVJXUJIGKGAHF-INIZCTEOSA-N 1 0 320.477 4.154 40 30 DIEBRO O/N=C1/CCC[C@@H]1[N@H+](CCc1ccccc1)Cc1ccccc1 ZINC000100986902 563555348 /nfs/dbraw/zinc/55/53/48/563555348.db2.gz DAXFCZSUYWAQLH-LCPUNJGISA-N 1 0 308.425 4.114 40 30 DIEBRO C=CCOC[C@H](O)C[N@@H+](C)CCCCCCCCCCCC ZINC000104144277 563562517 /nfs/dbraw/zinc/56/25/17/563562517.db2.gz LRBQRWUEWNCQLE-LJQANCHMSA-N 1 0 313.526 4.403 40 30 DIEBRO C[NH+](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118923090 563593334 /nfs/dbraw/zinc/59/33/34/563593334.db2.gz QAATUIAEDYCVNN-OLGWUGKESA-N 1 0 315.501 4.449 40 30 DIEBRO C[C@H]1C(=O)[C@@](c2cccs2)(C2CCCCC2)CC[N+]1(C)C ZINC000001593241 180877232 /nfs/dbraw/zinc/87/72/32/180877232.db2.gz ZFFYEAFAROICEQ-KBXCAEBGSA-N 1 0 306.495 4.004 40 30 DIEBRO CCCCCCCCOC(=O)C[N+](C)(C)Cc1ccccc1 ZINC000100925289 563554043 /nfs/dbraw/zinc/55/40/43/563554043.db2.gz AEHSRNBKMAPOFE-UHFFFAOYSA-N 1 0 306.470 4.167 40 30 DIEBRO Brc1ccc(C[NH+]=C2C=Nc3ccccc3C2)cc1 ZINC000101063302 563556238 /nfs/dbraw/zinc/55/62/38/563556238.db2.gz PYGAVHVFOUWSFH-VCHYOVAHSA-N 1 0 313.198 4.378 40 30 DIEBRO O=[N+](C=c1ccc(=CN(O)c2ccccc2)cc1)c1ccccc1 ZINC000104090317 563562046 /nfs/dbraw/zinc/56/20/46/563562046.db2.gz WVLPWNBZMLAWFO-KBNZVFGVSA-N 1 0 316.360 4.208 40 30 DIEBRO COc1ccc([C@@H]2CCC(=C[NH2+]Nc3ccccc3)C(=O)C2)cc1 ZINC000112257221 563651692 /nfs/dbraw/zinc/65/16/92/563651692.db2.gz ZMBKTAXFGMIMBR-WECAROLCSA-N 1 0 322.408 4.032 40 30 DIEBRO CCN1c2ccccc2C[C@@](C#N)(CC[NH+](C)C)c2ccccc21 ZINC000001565843 568412258 /nfs/dbraw/zinc/41/22/58/568412258.db2.gz NMGNTQDDUWMBKZ-OAQYLSRUSA-N 1 0 319.452 4.114 40 30 DIEBRO N#Cc1cccc(C[N@@H+]2CC[C@H](c3nc4ccccc4s3)C2)c1 ZINC000049168918 560084893 /nfs/dbraw/zinc/08/48/93/560084893.db2.gz PNLDYHAKWSLQLI-INIZCTEOSA-N 1 0 319.433 4.157 40 30 biogenic,in-vitro DIEBRO CCCC[N+](CCCC)(CCCC)C1C(=O)C(F)(F)C1=O ZINC000001643027 563288555 /nfs/dbraw/zinc/28/85/55/563288555.db2.gz KVKHJXMRJONTPQ-UHFFFAOYSA-O 1 0 304.401 4.191 40 30 DIEBRO C[NH+](C)C[C@H]1CCC/C(=C/c2ccc(Cl)c(Cl)c2)C1=O ZINC000001855940 563296376 /nfs/dbraw/zinc/29/63/76/563296376.db2.gz XZHSEFMXDPDUKO-LLBKUYECSA-N 1 0 312.240 4.308 40 30 DIEBRO C[N@H+](CC[C@](C#N)(CCC#N)c1ccccc1)Cc1ccccc1 ZINC000005599781 563330470 /nfs/dbraw/zinc/33/04/70/563330470.db2.gz PFGSRWKMSQVMCU-NRFANRHFSA-N 1 0 317.436 4.274 40 30 DIEBRO CCN(CC)c1ccc(/C=[NH+]/NCc2ccccc2Cl)cc1 ZINC000008811506 563638370 /nfs/dbraw/zinc/63/83/70/563638370.db2.gz PWROHUVIXUPBFE-DEDYPNTBSA-N 1 0 315.848 4.310 40 30 DIEBRO C=CCOc1ccc(C[NH2+]C2CCCCCC2)cc1OCC ZINC000008254455 563834359 /nfs/dbraw/zinc/83/43/59/563834359.db2.gz YYBVAWCWDVASEP-UHFFFAOYSA-N 1 0 303.446 4.463 40 30 DIEBRO CCCCCCCC[NH2+]Cc1cc(OC)c(OC)cc1OC ZINC000102561747 1041144507 /nfs/dbraw/zinc/14/45/07/1041144507.db2.gz HCBZXTUHRCLAOM-UHFFFAOYSA-N 1 0 309.450 4.163 40 30 DIEBRO