smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c2ccccc2n2cc(-c3ccc([N+](=O)[O-])cc3)[nH+]c21 ZINC000000273017 180744668 /nfs/dbraw/zinc/74/46/68/180744668.db2.gz XVNUSQXXGRTPSP-UHFFFAOYSA-N 1 2 318.336 4.050 50 30 DIEALO C[NH+]=C(Nc1cccc(C#N)c1)c1cc(Cl)cc(Cl)c1 ZINC000020404792 182215070 /nfs/dbraw/zinc/21/50/70/182215070.db2.gz XAFJNHCTZQGPCN-UHFFFAOYSA-N 1 2 304.180 4.163 50 30 DIEALO Cc1ccc(CSc2nsc(/C=C/[NH+](C)C)c2C#N)cc1 ZINC000052525246 563876655 /nfs/dbraw/zinc/87/66/55/563876655.db2.gz YQTWLZPVQVBFFK-CMDGGOBGSA-N 1 2 315.467 4.148 50 30 DIEALO O=C1c2ccccc2SC/C1=C/c1ccc(-n2cc[nH+]c2)cc1 ZINC000096447610 563482918 /nfs/dbraw/zinc/48/29/18/563482918.db2.gz WLJMXFNNQJWFCD-PTNGSMBKSA-N 1 2 318.401 4.244 50 30 DIEALO C[NH+](C)/C=C/c1onc(-c2c(Cl)cccc2Cl)c1C#N ZINC000049952261 563868315 /nfs/dbraw/zinc/86/83/15/563868315.db2.gz LYUBWJKIVKVSPB-VOTSOKGWSA-N 1 2 308.168 4.052 50 30 DIEALO CCN(CC)c1ccc(C=Nc2ccc3[nH]c(C)[nH+]c3c2)cc1 ZINC000252462643 563915396 /nfs/dbraw/zinc/91/53/96/563915396.db2.gz UZLLTMVWECZZJA-UHFFFAOYSA-N 1 2 306.413 4.468 50 30 DIEALO CC1(C#N)CC[NH+](Cc2csc(-c3ccc(F)cc3)n2)CC1 ZINC000095468477 185372309 /nfs/dbraw/zinc/37/23/09/185372309.db2.gz JAVTXGOXZBBKGR-UHFFFAOYSA-N 1 2 315.417 4.075 50 30 DIEALO C[NH+]=C(Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000020405182 182214920 /nfs/dbraw/zinc/21/49/20/182214920.db2.gz DHCVGZAWVKIKAB-UHFFFAOYSA-N 1 2 324.167 4.199 50 30 DIEALO C=CCc1cccc(CNc2[nH+]c3ccccc3n2CCC)c1O ZINC000000464316 257262636 /nfs/dbraw/zinc/26/26/36/257262636.db2.gz ZFHWEWJDCFGRBO-UHFFFAOYSA-N 1 2 321.424 4.493 50 30 DIEALO CC(=O)c1cc(C[NH+]2CCC(C#N)(c3ccccc3)CC2)cs1 ZINC000215607567 333387112 /nfs/dbraw/zinc/38/71/12/333387112.db2.gz GFCNFXCOQJOGRE-UHFFFAOYSA-N 1 2 324.449 4.008 50 30 DIEALO CSC(NCc1ccccc1)=[NH+]c1cc(-c2ccccc2)n[nH]1 ZINC000020440057 525286827 /nfs/dbraw/zinc/28/68/27/525286827.db2.gz GFQGRYACLZCSIV-UHFFFAOYSA-N 1 2 322.437 4.408 50 30 DIEALO N#CCC[NH+]1CCC(c2nc3cc(Cl)ccc3s2)CC1 ZINC000025033317 526459246 /nfs/dbraw/zinc/45/92/46/526459246.db2.gz PFJHUGNIUPRSIH-UHFFFAOYSA-N 1 2 305.834 4.043 50 30 DIEALO O=C(/C=C/c1ccc(-n2cc[nH+]c2)c(F)c1)c1ccc(F)cc1 ZINC000025061087 527604235 /nfs/dbraw/zinc/60/42/35/527604235.db2.gz LZYGVTBPOZHQQP-KRXBUXKQSA-N 1 2 310.303 4.047 50 30 DIEALO O=C(/C=C\c1ccc(Cl)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000097475335 563350299 /nfs/dbraw/zinc/35/02/99/563350299.db2.gz LRMWPYOOJIAFIL-KMKOMSMNSA-N 1 2 308.768 4.422 50 30 DIEALO O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCC/C3=[NH+]\Cc1ccccc1 ZINC000000226851 563579865 /nfs/dbraw/zinc/57/98/65/563579865.db2.gz DGCRIXAIXQVOJE-CZIZESTLSA-N 1 2 319.364 4.402 50 30 DIEALO C=CC[C@]1(O)C[C@H](c2ccco2)[NH2+][C@H](c2ccco2)[C@H]1CCC ZINC000013110719 563679693 /nfs/dbraw/zinc/67/96/93/563679693.db2.gz HAJGRIJELRSGMX-LTDCPUDJSA-N 1 2 315.413 4.372 50 30 DIEALO C[C@H]1C2=C(CC(C)(C)C/C2=N\O)[NH2+]C2=C1/C(=N\O)CC(C)(C)C2 ZINC000245253948 563881572 /nfs/dbraw/zinc/88/15/72/563881572.db2.gz USYNOYSHPJMALF-SACILYQNSA-N 1 2 317.433 4.034 50 30 DIEALO Cc1nc(C[N@H+](C)Cc2ccc(-c3ccccc3C#N)o2)cs1 ZINC000215963154 563940926 /nfs/dbraw/zinc/94/09/26/563940926.db2.gz YSXZUWQRZMOGFH-UHFFFAOYSA-N 1 2 323.421 4.215 50 30 DIEALO Cc1nc(C[N@@H+](C)Cc2ccc(-c3ccccc3C#N)o2)cs1 ZINC000215963154 563940927 /nfs/dbraw/zinc/94/09/27/563940927.db2.gz YSXZUWQRZMOGFH-UHFFFAOYSA-N 1 2 323.421 4.215 50 30 DIEALO C[C@H](c1nc2ccccc2s1)[N@H+](C)Cc1ccccc1C#N ZINC000038309704 563947294 /nfs/dbraw/zinc/94/72/94/563947294.db2.gz MBYMRTWRMNKKRA-CYBMUJFWSA-N 1 2 307.422 4.361 50 30 DIEALO C[C@H](c1nc2ccccc2s1)[N@@H+](C)Cc1ccccc1C#N ZINC000038309704 563947295 /nfs/dbraw/zinc/94/72/95/563947295.db2.gz MBYMRTWRMNKKRA-CYBMUJFWSA-N 1 2 307.422 4.361 50 30 DIEALO C=CC[C@@H]1CC=C[C@@H](c2ccccc2)[N@@H+]1Cc1nc(C2CC2)no1 ZINC000023541793 1040882239 /nfs/dbraw/zinc/88/22/39/1040882239.db2.gz UKTOANOTCZDGDN-MSOLQXFVSA-N 1 2 321.424 4.395 50 30 DIEALO C=CC[C@@H]1CC=C[C@@H](c2ccccc2)[N@H+]1Cc1nc(C2CC2)no1 ZINC000023541793 1040882258 /nfs/dbraw/zinc/88/22/58/1040882258.db2.gz UKTOANOTCZDGDN-MSOLQXFVSA-N 1 2 321.424 4.395 50 30 DIEALO O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCC/C3=[NH+]/Cc1ccccc1 ZINC000102891141 1041504196 /nfs/dbraw/zinc/50/41/96/1041504196.db2.gz DGCRIXAIXQVOJE-ZZEZOPTASA-N 1 2 319.364 4.402 50 30 DIEALO C=CC[N@H+](Cc1ccco1)Cc1cnc(-c2cccc(C)c2)nc1 ZINC000055387169 518789089 /nfs/dbraw/zinc/78/90/89/518789089.db2.gz JEFMXEMFEVIYLO-UHFFFAOYSA-N 1 2 319.408 4.233 50 30 DIEALO C=CC[N@@H+](Cc1ccco1)Cc1cnc(-c2cccc(C)c2)nc1 ZINC000055387169 518789095 /nfs/dbraw/zinc/78/90/95/518789095.db2.gz JEFMXEMFEVIYLO-UHFFFAOYSA-N 1 2 319.408 4.233 50 30 DIEALO C=CC[N@H+](Cc1csc([C@H](C)OC)n1)Cc1ccccc1 ZINC000072310593 563448925 /nfs/dbraw/zinc/44/89/25/563448925.db2.gz ZJDYVTVSMYQHPK-AWEZNQCLSA-N 1 2 302.443 4.039 50 30 DIEALO C=CC[N@@H+](Cc1csc([C@H](C)OC)n1)Cc1ccccc1 ZINC000072310593 563448924 /nfs/dbraw/zinc/44/89/24/563448924.db2.gz ZJDYVTVSMYQHPK-AWEZNQCLSA-N 1 2 302.443 4.039 50 30 DIEALO C=CC[N@H+](Cc1nc(C(C)C)cs1)Cc1cccc(OC)c1 ZINC000055060832 563816132 /nfs/dbraw/zinc/81/61/32/563816132.db2.gz MDMBBFHWXIGEEW-UHFFFAOYSA-N 1 2 316.470 4.463 50 30 DIEALO C=CC[N@@H+](Cc1nc(C(C)C)cs1)Cc1cccc(OC)c1 ZINC000055060832 563816134 /nfs/dbraw/zinc/81/61/34/563816134.db2.gz MDMBBFHWXIGEEW-UHFFFAOYSA-N 1 2 316.470 4.463 50 30 DIEALO Ic1ccccc1/C=[NH+]/C1CCCCC1 ZINC000043763755 563877180 /nfs/dbraw/zinc/87/71/80/563877180.db2.gz YSAWEJCQIMJZPE-XNTDXEJSSA-N 1 2 313.182 4.043 50 30 DIEALO CC(C)[NH+]=C(Nc1cccnc1)c1cccc(C(F)(F)F)c1 ZINC000004051207 181066630 /nfs/dbraw/zinc/06/66/30/181066630.db2.gz GVTRTTIIBSQWMD-UHFFFAOYSA-N 1 2 307.319 4.368 50 30 DIEALO Cc1sc(/[NH+]=C/N(C)C)c(C(=O)c2ccc(Cl)cc2)c1C ZINC000004394430 181106742 /nfs/dbraw/zinc/10/67/42/181106742.db2.gz BVFUAIQUGDCRRB-GIJQJNRQSA-N 1 2 320.845 4.471 50 30 DIEALO C=CCn1c2ccccc2nc1SCc1cn2ccccc2[nH+]1 ZINC000005618890 181264684 /nfs/dbraw/zinc/26/46/84/181264684.db2.gz UMGDRTIQQPWVKR-UHFFFAOYSA-N 1 2 320.421 4.162 50 30 DIEALO N#Cc1c(NCc2ccccc2)[nH+]cc2c1Nc1ccccc1C2 ZINC000020438531 182218019 /nfs/dbraw/zinc/21/80/19/182218019.db2.gz PGKPWRBNVJGPQC-UHFFFAOYSA-N 1 2 312.376 4.213 50 30 DIEALO O=C(/C=C/c1ccc(Cl)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000008715796 563349645 /nfs/dbraw/zinc/34/96/45/563349645.db2.gz LRMWPYOOJIAFIL-XCVCLJGOSA-N 1 2 308.768 4.422 50 30 DIEALO N#C[C@H]1CCC[N@H+](Cc2ccccc2OCc2ccccc2)C1 ZINC000215860535 563707304 /nfs/dbraw/zinc/70/73/04/563707304.db2.gz WDVWKAIIMVMVNV-GOSISDBHSA-N 1 2 306.409 4.001 50 30 DIEALO N#C[C@H]1CCC[N@@H+](Cc2ccccc2OCc2ccccc2)C1 ZINC000215860535 563707306 /nfs/dbraw/zinc/70/73/06/563707306.db2.gz WDVWKAIIMVMVNV-GOSISDBHSA-N 1 2 306.409 4.001 50 30 DIEALO CCCCNc1[nH+]c2ccccc2n1Cc1ccc(C#N)cc1 ZINC000007738337 563918535 /nfs/dbraw/zinc/91/85/35/563918535.db2.gz XBOZGBVJSNIUIO-UHFFFAOYSA-N 1 2 304.397 4.168 50 30 DIEALO O=C1c2ccccc2CC/C1=C/c1ccc(-n2cc[nH+]c2)c(F)c1 ZINC000097569426 1047053844 /nfs/dbraw/zinc/05/38/44/1047053844.db2.gz DOTXCRNVEYSUCP-WJDWOHSUSA-N 1 2 318.351 4.224 50 30 DIEALO Cc1ccc(/[NH+]=C(/c2ccccc2)n2nnc3ccccc32)cc1 ZINC000005928287 1056059195 /nfs/dbraw/zinc/05/91/95/1056059195.db2.gz YKMIWZBORVVLDP-MRCUWXFGSA-N 1 2 312.376 4.366 50 30 DIEALO Oc1ccc(Br)cc1/C=[NH+]/CCC1=CCCCC1 ZINC000004602641 181129281 /nfs/dbraw/zinc/12/92/81/181129281.db2.gz SHUBLRUGSLWYIT-GZTJUZNOSA-N 1 2 308.219 4.464 50 30 DIEALO N#Cc1c(Nc2ccccc2)cc[nH+]c1NCc1ccccc1 ZINC000019595354 182132773 /nfs/dbraw/zinc/13/27/73/182132773.db2.gz USZLUOBMZQNDDD-UHFFFAOYSA-N 1 2 300.365 4.309 50 30 DIEALO Oc1ccccc1/C=N/CCCCCC/[NH+]=C/c1ccccc1O ZINC000018144169 526369822 /nfs/dbraw/zinc/36/98/22/526369822.db2.gz DXVHKINVBJRBGQ-YHARCJFQSA-N 1 2 324.424 4.196 50 30 DIEALO Cc1[nH]c2ccc(N=Cc3cccc(Br)c3)cc2[nH+]1 ZINC000252624515 563919215 /nfs/dbraw/zinc/91/92/15/563919215.db2.gz PPHYBZQDLWYOHF-UHFFFAOYSA-N 1 2 314.186 4.384 50 30 DIEALO N#Cc1ccccc1C[N@H+](Cc1ccco1)Cc1ccccc1 ZINC000012819917 563929005 /nfs/dbraw/zinc/92/90/05/563929005.db2.gz QRQXCDBBUZWYRY-UHFFFAOYSA-N 1 2 302.377 4.354 50 30 DIEALO N#Cc1ccccc1C[N@@H+](Cc1ccco1)Cc1ccccc1 ZINC000012819917 563929007 /nfs/dbraw/zinc/92/90/07/563929007.db2.gz QRQXCDBBUZWYRY-UHFFFAOYSA-N 1 2 302.377 4.354 50 30 DIEALO C#CC[N@@H+](CC=C)Cc1nc(-c2ccc3ccccc3c2)oc1C ZINC000019730885 182139369 /nfs/dbraw/zinc/13/93/69/182139369.db2.gz ZHXLHPKEBLGUQW-UHFFFAOYSA-N 1 2 316.404 4.424 50 30 DIEALO C#CC[N@H+](CC=C)Cc1nc(-c2ccc3ccccc3c2)oc1C ZINC000019730885 182139370 /nfs/dbraw/zinc/13/93/70/182139370.db2.gz ZHXLHPKEBLGUQW-UHFFFAOYSA-N 1 2 316.404 4.424 50 30 DIEALO C=CCn1c(C)cc(C(=O)Cn2c[nH+]c3cc(C)c(C)cc32)c1C ZINC000025219043 519171097 /nfs/dbraw/zinc/17/10/97/519171097.db2.gz NBSZKMZOWFAGJH-UHFFFAOYSA-N 1 2 321.424 4.140 50 30 DIEALO Cc1cc2c(cc1C)C(Nc1ccc([N+](=O)[O-])cc1)=[NH+]C(C)(C)C2 ZINC000004577470 563411013 /nfs/dbraw/zinc/41/10/13/563411013.db2.gz YCELTSYTAHNUAJ-UHFFFAOYSA-N 1 2 323.396 4.214 50 30 DIEALO Cc1[nH]c2ccc(C#N)cc2c1CCn1cc[nH+]c1-c1ccoc1 ZINC000072168670 191068479 /nfs/dbraw/zinc/06/84/79/191068479.db2.gz YBENYTUHRVEWMR-UHFFFAOYSA-N 1 2 316.364 4.047 50 30 DIEALO C=CCn1c2ccccc2n2cc(-c3ccc(OC)cc3)[nH+]c21 ZINC000000233333 563840547 /nfs/dbraw/zinc/84/05/47/563840547.db2.gz JMYFHDNBKFXPRZ-UHFFFAOYSA-N 1 2 303.365 4.151 50 30 DIEALO C=CC[N@H+](Cc1cnc(-c2cccs2)[nH]1)Cc1ccccc1 ZINC000075109074 563860129 /nfs/dbraw/zinc/86/01/29/563860129.db2.gz NSAXQIAQZMQBEM-UHFFFAOYSA-N 1 2 309.438 4.326 50 30 DIEALO C=CC[N@@H+](Cc1cnc(-c2cccs2)[nH]1)Cc1ccccc1 ZINC000075109074 563860132 /nfs/dbraw/zinc/86/01/32/563860132.db2.gz NSAXQIAQZMQBEM-UHFFFAOYSA-N 1 2 309.438 4.326 50 30 DIEALO C=CC[N@H+](Cc1c[nH]c(-c2cccs2)n1)Cc1ccccc1 ZINC000075109074 563860133 /nfs/dbraw/zinc/86/01/33/563860133.db2.gz NSAXQIAQZMQBEM-UHFFFAOYSA-N 1 2 309.438 4.326 50 30 DIEALO C=CC[N@@H+](Cc1c[nH]c(-c2cccs2)n1)Cc1ccccc1 ZINC000075109074 563860135 /nfs/dbraw/zinc/86/01/35/563860135.db2.gz NSAXQIAQZMQBEM-UHFFFAOYSA-N 1 2 309.438 4.326 50 30 DIEALO Cc1ccc2[nH]c([C@@H]3CCC[N@@H+]3Cc3ccccc3C#N)nc2c1 ZINC000072172519 191069154 /nfs/dbraw/zinc/06/91/54/191069154.db2.gz WEWDDXFRYUJORA-IBGZPJMESA-N 1 2 316.408 4.080 50 30 DIEALO Cc1ccc2[nH]c([C@@H]3CCC[N@H+]3Cc3ccccc3C#N)nc2c1 ZINC000072172519 191069157 /nfs/dbraw/zinc/06/91/57/191069157.db2.gz WEWDDXFRYUJORA-IBGZPJMESA-N 1 2 316.408 4.080 50 30 DIEALO Cc1ccc2[nH]c([C@H]3CCC[N@@H+]3Cc3ccccc3C#N)nc2c1 ZINC000072172520 191069372 /nfs/dbraw/zinc/06/93/72/191069372.db2.gz WEWDDXFRYUJORA-LJQANCHMSA-N 1 2 316.408 4.080 50 30 DIEALO Cc1ccc2[nH]c([C@H]3CCC[N@H+]3Cc3ccccc3C#N)nc2c1 ZINC000072172520 191069375 /nfs/dbraw/zinc/06/93/75/191069375.db2.gz WEWDDXFRYUJORA-LJQANCHMSA-N 1 2 316.408 4.080 50 30 DIEALO Oc1ccc(Br)cc1/C=[NH+]/CCCc1ccccc1 ZINC000057411982 184037427 /nfs/dbraw/zinc/03/74/27/184037427.db2.gz ANXMIBBSPZOXMO-LDADJPATSA-N 1 2 318.214 4.206 50 30 DIEALO CC1(C(=O)NC[C@@H](c2ccc(Cl)cc2)n2cc[nH+]c2)CCC1 ZINC000328592376 257264864 /nfs/dbraw/zinc/26/48/64/257264864.db2.gz LAWLPRABNNQJMK-HNNXBMFYSA-N 1 2 317.820 4.273 50 30 DIEALO C=C(C)COc1cccc(C[N@@H+](C)[C@@H](C)c2nccs2)c1 ZINC000055575518 518618774 /nfs/dbraw/zinc/61/87/74/518618774.db2.gz HKGGUYYPXNWUDJ-AWEZNQCLSA-N 1 2 302.443 4.291 50 30 DIEALO C=C(C)COc1cccc(C[N@H+](C)[C@@H](C)c2nccs2)c1 ZINC000055575518 518618782 /nfs/dbraw/zinc/61/87/82/518618782.db2.gz HKGGUYYPXNWUDJ-AWEZNQCLSA-N 1 2 302.443 4.291 50 30 DIEALO Cc1cc(NC(=[NH+]C2CC2)c2ccccc2)n(-c2ccccc2)n1 ZINC000003199028 563323201 /nfs/dbraw/zinc/32/32/01/563323201.db2.gz DJHFIUQDNXTTGC-UHFFFAOYSA-N 1 2 316.408 4.011 50 30 DIEALO COc1ccccc1[C@H](C)[N@H+](C)Cc1cn2ccccc2c1C#N ZINC000032825423 563399680 /nfs/dbraw/zinc/39/96/80/563399680.db2.gz JSVZWSXAQDMTGJ-HNNXBMFYSA-N 1 2 319.408 4.013 50 30 DIEALO COc1ccccc1[C@H](C)[N@@H+](C)Cc1cn2ccccc2c1C#N ZINC000032825423 563399683 /nfs/dbraw/zinc/39/96/83/563399683.db2.gz JSVZWSXAQDMTGJ-HNNXBMFYSA-N 1 2 319.408 4.013 50 30 DIEALO Cc1oc(-c2cccc(Cl)c2)nc1C[NH+]1CCC(C#N)CC1 ZINC000067772339 563490684 /nfs/dbraw/zinc/49/06/84/563490684.db2.gz FSJIJJOCJHOQEK-UHFFFAOYSA-N 1 2 315.804 4.039 50 30 DIEALO C[C@H]([NH2+][C@@H](c1nccs1)c1ccccc1)c1cccc(C#N)c1 ZINC000181629119 563677214 /nfs/dbraw/zinc/67/72/14/563677214.db2.gz AIPROVRUFFOFBP-KBXCAEBGSA-N 1 2 319.433 4.455 50 30 DIEALO C=CCn1c2ccccc2[nH+]c1NCc1c[nH]c2ccccc12 ZINC000000520706 563840449 /nfs/dbraw/zinc/84/04/49/563840449.db2.gz WKTFPOCDDBYKAJ-UHFFFAOYSA-N 1 2 302.381 4.316 50 30 DIEALO COc1ccc(C=NNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000004663212 181133515 /nfs/dbraw/zinc/13/35/15/181133515.db2.gz UPRMZZHVZXIXIG-RGVLZGJSSA-N 1 2 311.772 4.343 50 30 DIEALO C[N@@H+](Cc1ccccc1C#N)Cc1cccc(Cl)c1Cl ZINC000016376414 182042945 /nfs/dbraw/zinc/04/29/45/182042945.db2.gz YCTCLULWRLZMEE-UHFFFAOYSA-N 1 2 305.208 4.497 50 30 DIEALO C[N@H+](Cc1ccccc1C#N)Cc1cccc(Cl)c1Cl ZINC000016376414 182042946 /nfs/dbraw/zinc/04/29/46/182042946.db2.gz YCTCLULWRLZMEE-UHFFFAOYSA-N 1 2 305.208 4.497 50 30 DIEALO Clc1ccc(-c2csc(N[NH+]=C3CCCCCN3)n2)cc1 ZINC000016776874 182059873 /nfs/dbraw/zinc/05/98/73/182059873.db2.gz NWCXGLKPKIACKU-UHFFFAOYSA-N 1 2 320.849 4.353 50 30 DIEALO CCCc1[nH+]c2c(c3[nH]c4ccccc4c31)C(=NN)CC(C)(C)C2 ZINC000017887965 182087794 /nfs/dbraw/zinc/08/77/94/182087794.db2.gz GBXARMBMIYCVNJ-LFVJCYFKSA-N 1 2 320.440 4.304 50 30 biogenic DIEALO C[NH+]=C(Nc1ccc(F)cc1F)c1cccc(C(F)(F)F)c1 ZINC000049772137 563702310 /nfs/dbraw/zinc/70/23/10/563702310.db2.gz RJUKCQSGYMLLLN-UHFFFAOYSA-N 1 2 314.257 4.281 50 30 DIEALO C[C@@H]1C2=C(CC(C)(C)C/C2=N\O)[NH2+]C2=C1/C(=N\O)CC(C)(C)C2 ZINC000245253947 563881679 /nfs/dbraw/zinc/88/16/79/563881679.db2.gz USYNOYSHPJMALF-FGSHJAEVSA-N 1 2 317.433 4.034 50 30 DIEALO CC1(C)c2ccccc2N2C[C@@H](O)CC(/C=[NH+]/c3ccccc3)=C21 ZINC000002138214 563915467 /nfs/dbraw/zinc/91/54/67/563915467.db2.gz GMZNFWJACWWJFX-KOWBDXASSA-N 1 2 318.420 4.205 50 30 biogenic DIEALO O=C(/C=C\c1[nH+]ccn1CC(F)(F)F)c1ccc(Cl)s1 ZINC000096035649 563935273 /nfs/dbraw/zinc/93/52/73/563935273.db2.gz DEVJCUPWRKVTHB-RJRFIUFISA-N 1 2 320.723 4.056 50 30 DIEALO N#Cc1ccccc1C[N@H+](Cc1ccco1)Cc1cccs1 ZINC000016350164 182042166 /nfs/dbraw/zinc/04/21/66/182042166.db2.gz QEHIOEHYIKWVDD-UHFFFAOYSA-N 1 2 308.406 4.415 50 30 DIEALO N#Cc1ccccc1C[N@@H+](Cc1ccco1)Cc1cccs1 ZINC000016350164 182042167 /nfs/dbraw/zinc/04/21/67/182042167.db2.gz QEHIOEHYIKWVDD-UHFFFAOYSA-N 1 2 308.406 4.415 50 30 DIEALO CCCCCCCCSc1nnc(/[NH+]=C/N(C)C)s1 ZINC000017545307 182084647 /nfs/dbraw/zinc/08/46/47/182084647.db2.gz YIELQOIAJBFUOT-SDNWHVSQSA-N 1 2 300.497 4.212 50 30 DIEALO O=C1c2ccccc2SC/C1=C\c1ccc(-n2cc[nH+]c2)cc1 ZINC000032717096 527136052 /nfs/dbraw/zinc/13/60/52/527136052.db2.gz WLJMXFNNQJWFCD-RVDMUPIBSA-N 1 2 318.401 4.244 50 30 DIEALO C=CC[N@@H+](Cc1csc([C@@H](C)OC)n1)Cc1ccccc1 ZINC000072310594 563449164 /nfs/dbraw/zinc/44/91/64/563449164.db2.gz ZJDYVTVSMYQHPK-CQSZACIVSA-N 1 2 302.443 4.039 50 30 DIEALO C=CC[N@H+](Cc1csc([C@@H](C)OC)n1)Cc1ccccc1 ZINC000072310594 563449166 /nfs/dbraw/zinc/44/91/66/563449166.db2.gz ZJDYVTVSMYQHPK-CQSZACIVSA-N 1 2 302.443 4.039 50 30 DIEALO Cc1ccc(-c2csc(N[NH+]=C3CCCCCN3)n2)cc1 ZINC000000265419 563583375 /nfs/dbraw/zinc/58/33/75/563583375.db2.gz RWVMWZYTLCPYFT-UHFFFAOYSA-N 1 2 300.431 4.008 50 30 DIEALO CC(C)c1[nH]c2ccc(NC(=O)c3ccc(N=[N+]=[N-])nc3)cc2[nH+]1 ZINC000108514718 563688463 /nfs/dbraw/zinc/68/84/63/563688463.db2.gz BFGIHPRTFRTEKY-UHFFFAOYSA-N 1 2 321.344 4.275 50 30 DIEALO COc1cc(C#N)ccc1C[N@@H+]1CC[C@@H]1c1ccc(Cl)cc1 ZINC000253421390 563925102 /nfs/dbraw/zinc/92/51/02/563925102.db2.gz MSAQZQKRLLRZAO-QGZVFWFLSA-N 1 2 312.800 4.167 50 30 DIEALO COc1cc(C#N)ccc1C[N@H+]1CC[C@@H]1c1ccc(Cl)cc1 ZINC000253421390 563925104 /nfs/dbraw/zinc/92/51/04/563925104.db2.gz MSAQZQKRLLRZAO-QGZVFWFLSA-N 1 2 312.800 4.167 50 30 DIEALO N#CC(CCc1ccc(N)[nH+]c1)(c1ccccc1)c1ccccc1 ZINC000091587420 193076353 /nfs/dbraw/zinc/07/63/53/193076353.db2.gz FKAUPNJMOYNSSW-UHFFFAOYSA-N 1 2 313.404 4.106 50 30 DIEALO C=CC[C@]1(O)C[C@H](c2ccco2)[NH2+][C@@H](c2ccco2)[C@H]1CCC ZINC000013110721 181828596 /nfs/dbraw/zinc/82/85/96/181828596.db2.gz HAJGRIJELRSGMX-RGCFKVTRSA-N 1 2 315.413 4.372 50 30 DIEALO C#CCCOc1ccc(CNc2cc(C(F)(F)F)cc[nH+]2)cc1 ZINC000097095782 335087297 /nfs/dbraw/zinc/08/72/97/335087297.db2.gz RGWFVVMFSDISBR-UHFFFAOYSA-N 1 2 320.314 4.115 50 30 DIEALO CCOc1ccccc1/C=C\C(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000097475338 563350344 /nfs/dbraw/zinc/35/03/44/563350344.db2.gz QLWJRJSXDBBPOA-XFXZXTDPSA-N 1 2 318.376 4.167 50 30 DIEALO C=CCN(C(=O)Nc1ccc2c(c1)[nH+]c(C)n2C)c1ccccc1 ZINC000000469742 563447988 /nfs/dbraw/zinc/44/79/88/563447988.db2.gz JQJPQKOORJUPQE-UHFFFAOYSA-N 1 2 320.396 4.106 50 30 DIEALO CCOC(=O)c1c(-c2ccc(C)cc2)csc1/[NH+]=C/N(C)C ZINC000100812706 563602912 /nfs/dbraw/zinc/60/29/12/563602912.db2.gz VUSAUTUOLJGHAS-WOJGMQOQSA-N 1 2 316.426 4.122 50 30 DIEALO CC(C)[NH+]=C(Nc1cccc(C(F)(F)F)c1)c1ccncc1 ZINC000050914238 563613363 /nfs/dbraw/zinc/61/33/63/563613363.db2.gz XWBVLOLKOWPFFJ-UHFFFAOYSA-N 1 2 307.319 4.177 50 30 in-vitro DIEALO C=CCn1c2ccccc2[nH+]c1NCc1cc(Cl)ccc1O ZINC000000554246 563669732 /nfs/dbraw/zinc/66/97/32/563669732.db2.gz KUXSWSATKWQRNU-UHFFFAOYSA-N 1 2 313.788 4.193 50 30 DIEALO C#Cc1ccc(C[N@H+](Cc2nccs2)Cc2ccccc2)cc1 ZINC000055211440 563816649 /nfs/dbraw/zinc/81/66/49/563816649.db2.gz TWDXUBKOTLHRCP-UHFFFAOYSA-N 1 2 318.445 4.327 50 30 DIEALO C#Cc1ccc(C[N@@H+](Cc2nccs2)Cc2ccccc2)cc1 ZINC000055211440 563816653 /nfs/dbraw/zinc/81/66/53/563816653.db2.gz TWDXUBKOTLHRCP-UHFFFAOYSA-N 1 2 318.445 4.327 50 30 DIEALO CC(C)[NH+]1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000020115295 182188280 /nfs/dbraw/zinc/18/82/80/182188280.db2.gz VPTROTDUOBVEPE-NMGXZBPKSA-N 1 2 317.432 4.447 50 30 DIEALO CCOc1ccccc1/C=C/C(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000008715799 521448269 /nfs/dbraw/zinc/44/82/69/521448269.db2.gz QLWJRJSXDBBPOA-FMIVXFBMSA-N 1 2 318.376 4.167 50 30 DIEALO C[NH+](C)c1ccc(NC=CC(=O)c2ccc(Cl)cc2)cc1 ZINC000000463446 563259116 /nfs/dbraw/zinc/25/91/16/563259116.db2.gz ICDFJPXYXQLYII-VAWYXSNFSA-N 1 2 300.789 4.215 50 30 DIEALO C=CC[C@]1(O)C[C@H](c2ccco2)[NH2+][C@H](c2ccco2)[C@@H]1CCC ZINC000013110720 563679705 /nfs/dbraw/zinc/67/97/05/563679705.db2.gz HAJGRIJELRSGMX-QXGSTGNESA-N 1 2 315.413 4.372 50 30 DIEALO N#CCCCOc1ccc[nH+]c1NCc1ccc(Cl)cc1 ZINC000162233474 563940388 /nfs/dbraw/zinc/94/03/88/563940388.db2.gz SIIBDGYRPJXMRG-UHFFFAOYSA-N 1 2 301.777 4.030 50 30 DIEALO O=C(/C=C\c1ccc(-n2cc[nH+]c2)c(F)c1)c1ccc(F)cc1 ZINC000096947621 185393350 /nfs/dbraw/zinc/39/33/50/185393350.db2.gz LZYGVTBPOZHQQP-WAPJZHGLSA-N 1 2 310.303 4.047 50 30 DIEALO CCC[N@H+]1C/C(=C\c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000013477258 181854971 /nfs/dbraw/zinc/85/49/71/181854971.db2.gz PYSJHLKVOITXQC-TVGQLCNQSA-N 1 2 317.432 4.448 50 30 DIEALO CCC[N@@H+]1C/C(=C\c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000013477258 181854972 /nfs/dbraw/zinc/85/49/72/181854972.db2.gz PYSJHLKVOITXQC-TVGQLCNQSA-N 1 2 317.432 4.448 50 30 DIEALO O=C(/C=C/c1[nH+]ccn1CC(F)(F)F)c1ccc(Cl)s1 ZINC000060376212 184147598 /nfs/dbraw/zinc/14/75/98/184147598.db2.gz DEVJCUPWRKVTHB-DAFODLJHSA-N 1 2 320.723 4.056 50 30 DIEALO N#CCC[C@H](C#N)C[NH+]1CCC(F)(c2cccc(Cl)c2)CC1 ZINC000376384335 257235340 /nfs/dbraw/zinc/23/53/40/257235340.db2.gz IETTZVBIYDMFLS-CQSZACIVSA-N 1 2 319.811 4.044 50 30 DIEALO C=CCc1cccc(CNc2[nH+]c3ccccc3n2CC)c1O ZINC000000099253 519143261 /nfs/dbraw/zinc/14/32/61/519143261.db2.gz PUPBYWMMENCATA-UHFFFAOYSA-N 1 2 307.397 4.102 50 30 DIEALO CCN(CC)c1ccc(C=Nc2ccc3[nH]c(C)[nH+]c3c2)cc1 ZINC000000494165 563263649 /nfs/dbraw/zinc/26/36/49/563263649.db2.gz UZLLTMVWECZZJA-DEDYPNTBSA-N 1 2 306.413 4.468 50 30 DIEALO COc1ccc(CSC(=[NH2+])Nc2ccccc2Cl)cc1 ZINC000008536281 563347107 /nfs/dbraw/zinc/34/71/07/563347107.db2.gz SZLWEUWHEVPWJO-UHFFFAOYSA-N 1 2 306.818 4.228 50 30 DIEALO C[C@H]([NH2+][C@H](c1nccs1)c1ccccc1)c1cccc(C#N)c1 ZINC000181629077 563677142 /nfs/dbraw/zinc/67/71/42/563677142.db2.gz AIPROVRUFFOFBP-KSSFIOAISA-N 1 2 319.433 4.455 50 30 DIEALO C[C@@H]([NH2+][C@H](c1nccs1)c1ccccc1)c1cccc(C#N)c1 ZINC000181629096 563677183 /nfs/dbraw/zinc/67/71/83/563677183.db2.gz AIPROVRUFFOFBP-KDOFPFPSSA-N 1 2 319.433 4.455 50 30 DIEALO N#CCCCOc1ccc[nH+]c1NCc1ccccc1Cl ZINC000162262273 563940499 /nfs/dbraw/zinc/94/04/99/563940499.db2.gz PHMDVHBVRAGAOM-UHFFFAOYSA-N 1 2 301.777 4.030 50 30 DIEALO Cc1nn(-c2ccccc2)c(Cl)c1/C=[NH+]/CCc1ccccc1 ZINC000006455901 181342249 /nfs/dbraw/zinc/34/22/49/181342249.db2.gz IPYKTEKGDKOHAC-KGENOOAVSA-N 1 2 323.827 4.496 50 30 DIEALO Cc1cccn2cc(CSc3nc(C)c(C)c(C)c3C#N)[nH+]c12 ZINC000025606351 182417801 /nfs/dbraw/zinc/41/78/01/182417801.db2.gz SPTJJUXWMUMMOO-UHFFFAOYSA-N 1 2 322.437 4.127 50 30 DIEALO C#CC[N@H+](Cc1nc2ccccc2s1)Cc1ccc(C)cc1 ZINC000060099537 184143710 /nfs/dbraw/zinc/14/37/10/184143710.db2.gz IRJJSUSULUPHRJ-UHFFFAOYSA-N 1 2 306.434 4.240 50 30 DIEALO C#CC[N@@H+](Cc1nc2ccccc2s1)Cc1ccc(C)cc1 ZINC000060099537 184143712 /nfs/dbraw/zinc/14/37/12/184143712.db2.gz IRJJSUSULUPHRJ-UHFFFAOYSA-N 1 2 306.434 4.240 50 30 DIEALO N#CCC[C@@H](C#N)C[NH+]1CCC(F)(c2cccc(Cl)c2)CC1 ZINC000376384328 257234801 /nfs/dbraw/zinc/23/48/01/257234801.db2.gz IETTZVBIYDMFLS-AWEZNQCLSA-N 1 2 319.811 4.044 50 30 DIEALO C=CC(=O)NCc1ccccc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000328594324 257265315 /nfs/dbraw/zinc/26/53/15/257265315.db2.gz BCOUWMNMZWWWBD-UHFFFAOYSA-N 1 2 317.392 4.241 50 30 DIEALO Oc1ccccc1/C=[NH+]/CCSCc1ccccc1Cl ZINC000100379340 563550172 /nfs/dbraw/zinc/55/01/72/563550172.db2.gz FMGXSNIOSWYZLJ-WOJGMQOQSA-N 1 2 305.830 4.398 50 30 DIEALO C=CC[C@]1(O)C[C@H](c2ccco2)[NH2+][C@@H](c2ccco2)[C@@H]1CCC ZINC000013110722 563679687 /nfs/dbraw/zinc/67/96/87/563679687.db2.gz HAJGRIJELRSGMX-SFUIVIKGSA-N 1 2 315.413 4.372 50 30 DIEALO N#C[C@@H]1CCC[N@H+](Cc2ccccc2OCc2ccccc2)C1 ZINC000215860584 563707346 /nfs/dbraw/zinc/70/73/46/563707346.db2.gz WDVWKAIIMVMVNV-SFHVURJKSA-N 1 2 306.409 4.001 50 30 DIEALO N#C[C@@H]1CCC[N@@H+](Cc2ccccc2OCc2ccccc2)C1 ZINC000215860584 563707349 /nfs/dbraw/zinc/70/73/49/563707349.db2.gz WDVWKAIIMVMVNV-SFHVURJKSA-N 1 2 306.409 4.001 50 30 DIEALO O=C1c2ccccc2CC/C1=C\c1ccc(-n2cc[nH+]c2)c(F)c1 ZINC000025056902 1042974519 /nfs/dbraw/zinc/97/45/19/1042974519.db2.gz DOTXCRNVEYSUCP-LFIBNONCSA-N 1 2 318.351 4.224 50 30 DIEALO CC1(C)c2ccccc2N2C[C@H](O)CC(/C=[NH+]/c3ccccc3)=C21 ZINC000004000211 181060625 /nfs/dbraw/zinc/06/06/25/181060625.db2.gz GMZNFWJACWWJFX-NEIHUHTASA-N 1 2 318.420 4.205 50 30 biogenic DIEALO C[N@H+](Cc1ccc(Br)s1)Cc1ccccc1C#N ZINC000016341756 182042034 /nfs/dbraw/zinc/04/20/34/182042034.db2.gz QNWKYBRYXUIQKG-UHFFFAOYSA-N 1 2 321.243 4.014 50 30 DIEALO C[N@@H+](Cc1ccc(Br)s1)Cc1ccccc1C#N ZINC000016341756 182042035 /nfs/dbraw/zinc/04/20/35/182042035.db2.gz QNWKYBRYXUIQKG-UHFFFAOYSA-N 1 2 321.243 4.014 50 30 DIEALO CC1(C(=O)NC[C@H](c2ccc(Cl)cc2)n2cc[nH+]c2)CCC1 ZINC000328592377 257265263 /nfs/dbraw/zinc/26/52/63/257265263.db2.gz LAWLPRABNNQJMK-OAHLLOKOSA-N 1 2 317.820 4.273 50 30 DIEALO C=C(C)COc1cccc(C[N@@H+](C)[C@H](C)c2nccs2)c1 ZINC000055575520 518619694 /nfs/dbraw/zinc/61/96/94/518619694.db2.gz HKGGUYYPXNWUDJ-CQSZACIVSA-N 1 2 302.443 4.291 50 30 DIEALO C=C(C)COc1cccc(C[N@H+](C)[C@H](C)c2nccs2)c1 ZINC000055575520 518619698 /nfs/dbraw/zinc/61/96/98/518619698.db2.gz HKGGUYYPXNWUDJ-CQSZACIVSA-N 1 2 302.443 4.291 50 30 DIEALO C[NH+]=C(Nc1ccc(Br)cc1Cl)c1ccccc1 ZINC000025605831 523668105 /nfs/dbraw/zinc/66/81/05/523668105.db2.gz IUVOOUZZOFDUIV-UHFFFAOYSA-N 1 2 323.621 4.400 50 30 DIEALO COc1cc(C#N)ccc1C[N@@H+]1CC[C@H]1c1ccc(Cl)cc1 ZINC000253421385 563925160 /nfs/dbraw/zinc/92/51/60/563925160.db2.gz MSAQZQKRLLRZAO-KRWDZBQOSA-N 1 2 312.800 4.167 50 30 DIEALO COc1cc(C#N)ccc1C[N@H+]1CC[C@H]1c1ccc(Cl)cc1 ZINC000253421385 563925161 /nfs/dbraw/zinc/92/51/61/563925161.db2.gz MSAQZQKRLLRZAO-KRWDZBQOSA-N 1 2 312.800 4.167 50 30 DIEALO CC(=NNc1cccc(Cl)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000254572718 1047225221 /nfs/dbraw/zinc/22/52/21/1047225221.db2.gz HLMZHKZGHOWATD-UHFFFAOYSA-N 1 2 310.788 4.362 50 30 aggregator DIEALO CC(=NNc1ccc(Cl)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000606346846 1057613091 /nfs/dbraw/zinc/61/30/91/1057613091.db2.gz DZODODNGYXZSRJ-UHFFFAOYSA-N 1 2 310.788 4.362 50 30 DIEALO C=CCn1c2ccccc2[nH+]c1NCc1ccc(OCC)cc1 ZINC000004741728 181145446 /nfs/dbraw/zinc/14/54/46/181145446.db2.gz YJVOTTASZISNEH-UHFFFAOYSA-N 1 2 307.397 4.233 50 30 DIEALO CN(C)c1ccc(C=[NH+]Nc2ccnc3cc(Cl)ccc32)cc1 ZINC000005328493 181229595 /nfs/dbraw/zinc/22/95/95/181229595.db2.gz VMCKTZQPNWHBMU-CIAFOILYSA-N 1 2 324.815 4.400 50 30 DIEALO O=C(C=Cc1ccccc1)c1ccc(NC2=[NH+]CCCS2)cc1 ZINC000005693383 181273246 /nfs/dbraw/zinc/27/32/46/181273246.db2.gz OCMZYQNADQMXCV-KPKJPENVSA-N 1 2 322.433 4.297 50 30 aggregator DIEALO Cc1cccc(CC/[NH+]=C/c2cc(Br)ccc2O)c1 ZINC000057411966 184037378 /nfs/dbraw/zinc/03/73/78/184037378.db2.gz YONMHROASKNMDR-WOJGMQOQSA-N 1 2 318.214 4.125 50 30 DIEALO CCCCCCCCNC(=O)Nc1ccc2c(c1)[nH+]c(C)n2C ZINC000008409918 520033131 /nfs/dbraw/zinc/03/31/31/520033131.db2.gz FFBCBSNDWIERAD-UHFFFAOYSA-N 1 2 316.449 4.364 50 30 DIEALO COc1ccccc1[C@@H](C)[N@H+](C)Cc1cn2ccccc2c1C#N ZINC000032825421 563399557 /nfs/dbraw/zinc/39/95/57/563399557.db2.gz JSVZWSXAQDMTGJ-OAHLLOKOSA-N 1 2 319.408 4.013 50 30 DIEALO COc1ccccc1[C@@H](C)[N@@H+](C)Cc1cn2ccccc2c1C#N ZINC000032825421 563399561 /nfs/dbraw/zinc/39/95/61/563399561.db2.gz JSVZWSXAQDMTGJ-OAHLLOKOSA-N 1 2 319.408 4.013 50 30 DIEALO Cc1ccc(-c2csc(NC(=O)C[NH+]3CCCCC3)n2)cc1 ZINC000049563511 563467677 /nfs/dbraw/zinc/46/76/77/563467677.db2.gz VTNDWSITFLJNHP-UHFFFAOYSA-N 1 2 315.442 4.192 50 30 DIEALO C[C@@H]([NH2+][C@@H](c1nccs1)c1ccccc1)c1cccc(C#N)c1 ZINC000181629135 563677062 /nfs/dbraw/zinc/67/70/62/563677062.db2.gz AIPROVRUFFOFBP-RDTXWAMCSA-N 1 2 319.433 4.455 50 30 DIEALO C[C@@H](c1nc2ccccc2s1)[N@H+](C)Cc1ccccc1C#N ZINC000038309702 563947416 /nfs/dbraw/zinc/94/74/16/563947416.db2.gz MBYMRTWRMNKKRA-ZDUSSCGKSA-N 1 2 307.422 4.361 50 30 DIEALO C[C@@H](c1nc2ccccc2s1)[N@@H+](C)Cc1ccccc1C#N ZINC000038309702 563947417 /nfs/dbraw/zinc/94/74/17/563947417.db2.gz MBYMRTWRMNKKRA-ZDUSSCGKSA-N 1 2 307.422 4.361 50 30 DIEALO