smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)c([O-])c1 ZINC000100344916 370277188 /nfs/dbraw/zinc/27/71/88/370277188.db2.gz MRXGMFIUMCXPNH-MHWRWJLKSA-N -1 1 286.287 3.450 40 30 CGEBMM CCOC(=O)c1sc(=Nc2ccc(C)c(C)c2)[n-]c1C ZINC000104282339 370342631 /nfs/dbraw/zinc/34/26/31/370342631.db2.gz BCBCFUMDROAYLO-SXXBIRCQSA-N -1 1 290.388 3.430 40 30 CGEBMM O=C1c2ccccc2C(=O)C(C2CCCCC2)=C1[O-] ZINC000000001891 368269944 /nfs/dbraw/zinc/26/99/44/368269944.db2.gz JBFUOGRCSLVENL-UHFFFAOYSA-N -1 1 256.301 3.458 40 30 CGEBMM CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C(Br)=C2[O-] ZINC000100363520 370277246 /nfs/dbraw/zinc/27/72/46/370277246.db2.gz QFWOHEGUBUOTEK-KBUNVGBDSA-N -1 1 259.143 3.176 40 30 CGEBMM N#CC1(c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000222983574 327935801 /nfs/dbraw/zinc/93/58/01/327935801.db2.gz DFPPHHCRWMDMDY-UHFFFAOYSA-N -1 1 298.367 3.043 40 30 CGEBMM N#Cc1cc(C=O)sc1[N-]c1ccccc1[N+](=O)[O-] ZINC000065742689 369685112 /nfs/dbraw/zinc/68/51/12/369685112.db2.gz CQNFCAMNWVNZNM-UHFFFAOYSA-N -1 1 273.273 3.084 40 30 in-vitro CGEBMM [O-]N=Cc1cccc2c(Br)cccc12 ZINC000245240667 376802670 /nfs/dbraw/zinc/80/26/70/376802670.db2.gz RGTUDHIDOOAZAJ-UHFFFAOYSA-N -1 1 250.095 3.410 40 30 CGEBMM C/C(=N\[O-])c1ccc2c3c(ccc([N+](=O)[O-])c31)CC2 ZINC000016955591 391934738 /nfs/dbraw/zinc/93/47/38/391934738.db2.gz BBRAMIJYBZOKNJ-OVCLIPMQSA-N -1 1 256.261 3.045 40 30 CGEBMM O=C(C=C([O-])c1ccc(Br)cc1)C(F)(F)F ZINC000100091187 370271509 /nfs/dbraw/zinc/27/15/09/370271509.db2.gz KQTSRYLXTKSQGP-YVMONPNESA-N -1 1 295.054 3.479 40 30 CGEBMM CCCCOc1ccc(Br)cc1/C=N\[O-] ZINC000102222009 370300316 /nfs/dbraw/zinc/30/03/16/370300316.db2.gz WLBXZPRDMVNZQN-JYRVWZFOSA-N -1 1 272.142 3.436 40 30 CGEBMM CCCCCCCCOC(=O)CSc1nccc(=O)[n-]1 ZINC000104556392 370347187 /nfs/dbraw/zinc/34/71/87/370347187.db2.gz RXFODRAIEOPGFR-UHFFFAOYSA-N -1 1 298.408 3.178 40 30 CGEBMM C=CCn1c(CNc2c(C)cccc2C)n[n-]c1=S ZINC000008048464 170316301 /nfs/dbraw/zinc/31/63/01/170316301.db2.gz OMGYOJWRRZYNSW-UHFFFAOYSA-N -1 1 274.393 3.356 40 30 CGEBMM S=c1[n-]ncn1N=Cc1ccc(Cl)cc1Cl ZINC000005555094 170112877 /nfs/dbraw/zinc/11/28/77/170112877.db2.gz MTWSOIJBQBGECH-YIXHJXPBSA-N -1 1 273.148 3.130 40 30 CGEBMM Cc1ccc(C)c(NC(=O)COc2cccc(/C=N\[O-])c2)c1 ZINC000008369986 344874250 /nfs/dbraw/zinc/87/42/50/344874250.db2.gz ODEVLJLQZBUYCC-ZDLGFXPLSA-N -1 1 298.342 3.129 40 30 CGEBMM CCC(C)(C)/C(CC([O-])(C(F)(F)F)C(F)(F)F)=N/O ZINC000104306847 370342918 /nfs/dbraw/zinc/34/29/18/370342918.db2.gz SJXCKFYUPNKRCI-UBKPWBPPSA-N -1 1 295.223 3.499 40 30 CGEBMM COc1ccc(/C=C\C(=O)c2ccc([O-])cc2)cc1 ZINC000004701523 170001215 /nfs/dbraw/zinc/00/12/15/170001215.db2.gz RTCVAWRRHHSOCC-WCIBSUBMSA-N -1 1 254.285 3.297 40 30 CGEBMM CC(=CC(=O)c1ccc([O-])cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000006691183 170226341 /nfs/dbraw/zinc/22/63/41/170226341.db2.gz MOKQGUNCXJUNDH-ZHACJKMWSA-N -1 1 298.298 3.499 40 30 CGEBMM CCCCN=C(C)CC(=O)C=C([O-])c1ccccc1 ZINC000104257084 327238516 /nfs/dbraw/zinc/23/85/16/327238516.db2.gz YUFOFEIPOIINBF-LGMDPLHJSA-N -1 1 259.349 3.480 40 30 CGEBMM O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc([O-])cc1 ZINC000004701524 170001572 /nfs/dbraw/zinc/00/15/72/170001572.db2.gz AZEHEBLLFINCCX-XFSBKJJWSA-N -1 1 268.268 3.017 40 30 CGEBMM CCCOc1ccc(Br)cc1/C=N\[O-] ZINC000012731847 368624451 /nfs/dbraw/zinc/62/44/51/368624451.db2.gz BZDKQYSCCPXCDG-GHXNOFRVSA-N -1 1 258.115 3.046 40 30 CGEBMM C[C@@H]1CCc2c(c(C#N)c(=O)[n-]c2-c2ccccc2)C1 ZINC000095117602 278619811 /nfs/dbraw/zinc/61/98/11/278619811.db2.gz ULGLUNADBQIUAL-LLVKDONJSA-N -1 1 264.328 3.038 40 30 CGEBMM CCOc1ccc(/N=C\c2ccccc2[N+](=O)[O-])c([O-])c1 ZINC000016928770 368722132 /nfs/dbraw/zinc/72/21/32/368722132.db2.gz VLOKVLOQMQCNBA-YBEGLDIGSA-N -1 1 286.287 3.450 40 30 CGEBMM COc1ccc(C(=O)/C=C\c2ccccc2)c([O-])c1OC ZINC000017156661 368728846 /nfs/dbraw/zinc/72/88/46/368728846.db2.gz DQPDCCTVAXUNSG-NTMALXAHSA-N -1 1 284.311 3.306 40 30 CGEBMM [O-]/N=C/c1cccc(Br)c1Br ZINC000228913159 376453470 /nfs/dbraw/zinc/45/34/70/376453470.db2.gz KUVBUOFXACGCAB-ONNFQVAWSA-N -1 1 278.931 3.020 40 30 CGEBMM C/C(=N\[O-])c1ccc(OCc2ccccc2)cc1O ZINC000005370738 170090119 /nfs/dbraw/zinc/09/01/19/170090119.db2.gz ZLLVNNHXGHMYFB-LFIBNONCSA-N -1 1 257.289 3.169 40 30 CGEBMM COc1cccc(C(C)N=Nc2ccc(C(=O)[O-])cc2)c1 ZINC000005638736 170122842 /nfs/dbraw/zinc/12/28/42/170122842.db2.gz GMPFYTXSMLAFDL-GZTJUZNOSA-N -1 1 284.315 3.230 40 30 CGEBMM CCCOc1cc(Br)c(/C=N\[O-])cc1OC ZINC000102222018 370300531 /nfs/dbraw/zinc/30/05/31/370300531.db2.gz ULFKESQEBHYWKI-QPEQYQDCSA-N -1 1 288.141 3.055 40 30 CGEBMM COc1ccc(/C=N\[O-])cc1OCc1ccccc1F ZINC000011830380 397604177 /nfs/dbraw/zinc/60/41/77/397604177.db2.gz DROGFDYRCMKXFP-MFOYZWKCSA-N -1 1 275.279 3.221 40 30 CGEBMM CCCCCOc1ccc(C=Nn2cn[n-]c2=S)cc1 ZINC000005951354 170161146 /nfs/dbraw/zinc/16/11/46/170161146.db2.gz QZPVVGNODFNZNL-MHWRWJLKSA-N -1 1 290.392 3.392 40 30 CGEBMM [O-]N=C(Cc1ccccc1)/C(Cc1ccccc1)=N/O ZINC000250824491 377567469 /nfs/dbraw/zinc/56/74/69/377567469.db2.gz VQEMLGFYAITSCB-WIMRMNCLSA-N -1 1 268.316 3.132 40 30 CGEBMM [O-]/N=C(\Cc1ccccc1)C(Cc1ccccc1)=NO ZINC000250824491 377567474 /nfs/dbraw/zinc/56/74/74/377567474.db2.gz VQEMLGFYAITSCB-WIMRMNCLSA-N -1 1 268.316 3.132 40 30 CGEBMM C=CCn1c([S-])cc2sc3c(c2c1=O)CCCC3 ZINC000101686057 392270617 /nfs/dbraw/zinc/27/06/17/392270617.db2.gz ZTPIQUSMHKLJFI-UHFFFAOYSA-N -1 1 277.414 3.417 40 30 CGEBMM CC(N=Nc1ccc(C(=O)[O-])cc1)c1ccc(C#N)cc1 ZINC000013350861 368651534 /nfs/dbraw/zinc/65/15/34/368651534.db2.gz DHYUUYWRXCDRCV-WOJGMQOQSA-N -1 1 279.299 3.093 40 30 CGEBMM Cc1ccc([N+](=O)[O-])cc1/N=C/c1cccc([O-])c1 ZINC000000220021 169579257 /nfs/dbraw/zinc/57/92/57/169579257.db2.gz FVVVKYKYRQBDGM-OQLLNIDSSA-N -1 1 256.261 3.359 40 30 CGEBMM COc1ccc(/C=C\C(=O)c2cc(O)ccc2[O-])cc1 ZINC000008616557 170342924 /nfs/dbraw/zinc/34/29/24/170342924.db2.gz FUQGIYDZGLORRC-YWEYNIOJSA-N -1 1 270.284 3.003 40 30 CGEBMM COc1cc(O)ccc1/C=C\C(=O)c1ccc([O-])cc1 ZINC000013507095 170557230 /nfs/dbraw/zinc/55/72/30/170557230.db2.gz QJKMIJNRNRLQSS-UITAMQMPSA-N -1 1 270.284 3.003 40 30 biogenic,in-vitro CGEBMM CC/C(=N\[O-])c1cc(Br)cc(C)c1O ZINC000005633770 368564951 /nfs/dbraw/zinc/56/49/51/368564951.db2.gz KEUGIPXILSQIKL-FMIVXFBMSA-N -1 1 258.115 3.051 40 30 CGEBMM COc1cc(O)ccc1/C=C/C(=O)c1ccc([O-])cc1 ZINC000004252572 368539865 /nfs/dbraw/zinc/53/98/65/368539865.db2.gz QJKMIJNRNRLQSS-WEVVVXLNSA-N -1 1 270.284 3.003 40 30 biogenic,in-vitro CGEBMM CC(C)=C/C(CC([O-])(C(F)(F)F)C(F)(F)F)=N\O ZINC000016958526 368724003 /nfs/dbraw/zinc/72/40/03/368724003.db2.gz KNKGZAQAWGWHOT-OMCISZLKSA-N -1 1 279.180 3.029 40 30 CGEBMM COC1=CC(=O)C(=C([O-])C=Cc2ccccc2)C(=O)C1(C)C ZINC000102943634 370316265 /nfs/dbraw/zinc/31/62/65/370316265.db2.gz WSDGCFPVOKQCPI-MDZDMXLPSA-N -1 1 298.338 3.220 40 30 CGEBMM COC1=CC([O-])=C(C(=O)C=Cc2ccccc2)C(=O)C1(C)C ZINC000102943634 370316270 /nfs/dbraw/zinc/31/62/70/370316270.db2.gz WSDGCFPVOKQCPI-MDZDMXLPSA-N -1 1 298.338 3.220 40 30 CGEBMM CCOc1ccc2ccc(OCC)c(/C=N/[O-])c2c1 ZINC000409006256 380024790 /nfs/dbraw/zinc/02/47/90/380024790.db2.gz IKJAZMGQKMFTEP-MHWRWJLKSA-N -1 1 259.305 3.445 40 30 CGEBMM Cc1cccc(NC(=O)N([O-])C2(C#N)CCCCC2)c1 ZINC000004809109 170020292 /nfs/dbraw/zinc/02/02/92/170020292.db2.gz STQGLYFQCIGTJV-UHFFFAOYSA-N -1 1 273.336 3.445 40 30 CGEBMM CCOC(=O)c1sc(=Nc2ccc(Cl)cc2)[n-]c1C ZINC000104284440 276294995 /nfs/dbraw/zinc/29/49/95/276294995.db2.gz LOZSLWPMGHHHHK-QRKKIEFCSA-N -1 1 296.779 3.467 40 30 CGEBMM O=C(/C=C\c1ccccc1)c1cc2c(cc1[O-])OCO2 ZINC000005760594 170138078 /nfs/dbraw/zinc/13/80/78/170138078.db2.gz XJKKLFWCBUZGIJ-SREVYHEPSA-N -1 1 268.268 3.017 40 30 CGEBMM C[C@H](Oc1ccc(/C=N/Cc2ccccc2)cc1)C(=O)[O-] ZINC000039557391 260134264 /nfs/dbraw/zinc/13/42/64/260134264.db2.gz JOCNLTJWYVGYQM-HTMJNSLASA-N -1 1 283.327 3.158 40 30 CGEBMM C/C(=N/[O-])c1ccc2c3c(ccc([N+](=O)[O-])c31)CC2 ZINC000104133068 275730657 /nfs/dbraw/zinc/73/06/57/275730657.db2.gz BBRAMIJYBZOKNJ-NVNXTCNLSA-N -1 1 256.261 3.045 40 30 CGEBMM Cc1ccccc1NC(=O)N([O-])C1(C#N)CCCCC1 ZINC000004809110 170020728 /nfs/dbraw/zinc/02/07/28/170020728.db2.gz CTJGHBIQQRHQAI-UHFFFAOYSA-N -1 1 273.336 3.445 40 30 CGEBMM CCOC(=O)c1sc(=Nc2ccc(Cl)cc2)[n-]c1C ZINC000104284448 276290345 /nfs/dbraw/zinc/29/03/45/276290345.db2.gz LOZSLWPMGHHHHK-IVDGFRAVSA-N -1 1 296.779 3.467 40 30 CGEBMM CCCCCCCCOC(=O)c1[n-]cnc1N=NN(C)C ZINC000001662461 368427732 /nfs/dbraw/zinc/42/77/32/368427732.db2.gz LISRSHBZPVZYLB-ISLYRVAYSA-N -1 1 295.387 3.487 40 30 CGEBMM Cc1cccc(C(=O)Oc2cccc(/C=N/[O-])c2)c1 ZINC000216943400 376170317 /nfs/dbraw/zinc/17/03/17/376170317.db2.gz UORIWLPOJQVMHI-MHWRWJLKSA-N -1 1 255.273 3.022 40 30 CGEBMM CC(C)=C/C(CC([O-])(C(F)(F)F)C(F)(F)F)=N/O ZINC000104306739 370343029 /nfs/dbraw/zinc/34/30/29/370343029.db2.gz KNKGZAQAWGWHOT-SOFYXZRVSA-N -1 1 279.180 3.029 40 30 CGEBMM Cc1nc2ccccc2nc1COc1ccccc1/C=N/[O-] ZINC000016265480 368709788 /nfs/dbraw/zinc/70/97/88/368709788.db2.gz JBKYFRJCSCUCJG-VCHYOVAHSA-N -1 1 293.326 3.325 40 30 CGEBMM CC1(C)[C@H]2CC[C@]1(C)C(=O)C(Br)=C2[O-] ZINC000100363516 392265260 /nfs/dbraw/zinc/26/52/60/392265260.db2.gz QFWOHEGUBUOTEK-UPONEAKYSA-N -1 1 259.143 3.176 40 30 CGEBMM [O-]/N=C\c1ccc2oc(-c3cccc(F)c3)nc2c1 ZINC000216838059 262341110 /nfs/dbraw/zinc/34/11/10/262341110.db2.gz VZBUBPRWBSCLOP-PXNMLYILSA-N -1 1 256.236 3.442 40 30 CGEBMM [O-]/N=C/c1cccc2c(Br)cccc12 ZINC000013404329 279717489 /nfs/dbraw/zinc/71/74/89/279717489.db2.gz RGTUDHIDOOAZAJ-NTUHNPAUSA-N -1 1 250.095 3.410 40 30 CGEBMM COc1cccc(C/C(=N\[O-])c2cccc(OC)c2)c1 ZINC000016970765 230371610 /nfs/dbraw/zinc/37/16/10/230371610.db2.gz GINLADCUPXZLCY-WUKNDPDISA-N -1 1 271.316 3.125 40 30 CGEBMM O=C1C(=O)C(c2ccccc2)=C([O-])c2ccccc21 ZINC000000355159 368347026 /nfs/dbraw/zinc/34/70/26/368347026.db2.gz KUKDVSFMDRAXML-UHFFFAOYSA-N -1 1 250.253 3.035 40 30 CGEBMM CCC(C)(C)/C(CC([O-])(C(F)(F)F)C(F)(F)F)=N\O ZINC000017249182 368730084 /nfs/dbraw/zinc/73/00/84/368730084.db2.gz SJXCKFYUPNKRCI-FMQZQXMHSA-N -1 1 295.223 3.499 40 30 CGEBMM O=C1ON=C(c2ccccc2)/C1=C/c1ccc([O-])c(Cl)c1 ZINC000409076461 380025721 /nfs/dbraw/zinc/02/57/21/380025721.db2.gz ANWLWAVJMSIRBZ-WQLSENKSSA-N -1 1 299.713 3.390 40 30 CGEBMM CCOC(=O)c1ccc2c(c1)N=C(c1ccccc1)/C2=N\[O-] ZINC000004701228 170001539 /nfs/dbraw/zinc/00/15/39/170001539.db2.gz CFMOCFBHCJTXPE-MNDPQUGUSA-N -1 1 294.310 3.176 40 30 CGEBMM COc1ccc(C(C)N=Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000005638735 368564840 /nfs/dbraw/zinc/56/48/40/368564840.db2.gz HRJPCQSVRMZJCM-GZTJUZNOSA-N -1 1 284.315 3.230 40 30 CGEBMM CC[C@@H]1CCc2c(C#N)c(=O)[n-]c(-c3ccccc3)c2C1 ZINC000170622712 280336589 /nfs/dbraw/zinc/33/65/89/280336589.db2.gz YAQJNLFNVYVGJA-GFCCVEGCSA-N -1 1 278.355 3.428 40 30 CGEBMM O=C(/C=C\C(=O)c1ccc([O-])cc1)c1ccccc1 ZINC000031628038 368916485 /nfs/dbraw/zinc/91/64/85/368916485.db2.gz GJAHMLPIDYIROL-KHPPLWFESA-N -1 1 252.269 3.014 40 30 CGEBMM COc1ccccc1NC(=O)N([O-])C1(C#N)CCCCC1 ZINC000004809119 170020495 /nfs/dbraw/zinc/02/04/95/170020495.db2.gz HCEAWBOKEXWSPV-UHFFFAOYSA-N -1 1 289.335 3.145 40 30 CGEBMM C=C(C)Cn1c(COc2ccc(C)cc2)n[n-]c1=S ZINC000005730528 170134400 /nfs/dbraw/zinc/13/44/00/170134400.db2.gz RWIYZYRGHRCEJQ-UHFFFAOYSA-N -1 1 275.377 3.404 40 30 CGEBMM COc1cc(/C=N\[O-])ccc1OCc1ccccc1F ZINC000100250295 522010168 /nfs/dbraw/zinc/01/01/68/522010168.db2.gz JCRYERDGLXXRJF-MFOYZWKCSA-N -1 1 275.279 3.221 40 30 CGEBMM O=C(/C=C/c1ccccc1)c1cc2c(cc1[O-])OCO2 ZINC000016952404 368723775 /nfs/dbraw/zinc/72/37/75/368723775.db2.gz XJKKLFWCBUZGIJ-VOTSOKGWSA-N -1 1 268.268 3.017 40 30 CGEBMM O=C(/C=C/C(=O)c1ccc([O-])cc1)c1ccccc1 ZINC000001671976 368430575 /nfs/dbraw/zinc/43/05/75/368430575.db2.gz GJAHMLPIDYIROL-ZHACJKMWSA-N -1 1 252.269 3.014 40 30 CGEBMM Cc1ccc(NC(=O)COc2cccc(/C=N/[O-])c2)cc1C ZINC000409007628 380024764 /nfs/dbraw/zinc/02/47/64/380024764.db2.gz PXCNRNVVSJEGIR-VCHYOVAHSA-N -1 1 298.342 3.129 40 30 CGEBMM COC1=CC(=O)C(=C([O-])C=Cc2ccccc2)C(=O)C1(C)C ZINC000081149557 369994448 /nfs/dbraw/zinc/99/44/48/369994448.db2.gz WSDGCFPVOKQCPI-KTKRTIGZSA-N -1 1 298.338 3.220 40 30 CGEBMM COC1=CC([O-])=C(C(=O)C=Cc2ccccc2)C(=O)C1(C)C ZINC000081149557 369994452 /nfs/dbraw/zinc/99/44/52/369994452.db2.gz WSDGCFPVOKQCPI-KTKRTIGZSA-N -1 1 298.338 3.220 40 30 CGEBMM Cc1ccc(NC(=CC(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000004859465 170032407 /nfs/dbraw/zinc/03/24/07/170032407.db2.gz VTHKQWFEISPSGN-PTNGSMBKSA-N -1 1 281.311 3.258 40 30 CGEBMM Cc1n[n-]c(=S)n1N=Cc1ccccc1C(F)(F)F ZINC000005816042 170142778 /nfs/dbraw/zinc/14/27/78/170142778.db2.gz YKFJRCVWKYQOLG-GIDUJCDVSA-N -1 1 286.282 3.150 40 30 CGEBMM O=C1CCCCC1=C([O-])C(F)(F)C(F)(F)C(F)(F)F ZINC000100491516 370279740 /nfs/dbraw/zinc/27/97/40/370279740.db2.gz UIGUVAREBFMONS-RXMQYKEDSA-N -1 1 294.166 3.148 40 30 CGEBMM [O-]/N=C/c1c(Br)cccc1Br ZINC000223717558 346301540 /nfs/dbraw/zinc/30/15/40/346301540.db2.gz VUMWCVMSFDLYDL-ONNFQVAWSA-N -1 1 278.931 3.020 40 30 CGEBMM N#CC=C([O-])c1cc(Cl)c(Br)cc1F ZINC000097446552 370242042 /nfs/dbraw/zinc/24/20/42/370242042.db2.gz NVIYWRCFFQYDBQ-UHFFFAOYSA-N -1 1 276.492 3.338 40 30 CGEBMM CCCCCCCCSc1nc(OC)cc(=O)[n-]1 ZINC000103770433 370333320 /nfs/dbraw/zinc/33/33/20/370333320.db2.gz AFFMEWBNFGBBDF-UHFFFAOYSA-N -1 1 270.398 3.231 40 30 CGEBMM [O-]c1ccc(C=NNc2nc3ccccc3[nH]2)cc1Cl ZINC000005396562 170094676 /nfs/dbraw/zinc/09/46/76/170094676.db2.gz GLKUUHZQACXEFC-LZYBPNLTSA-N -1 1 286.722 3.368 40 30 CGEBMM C=CCn1c(=S)[n-]nc1CNc1cccc(Cl)c1 ZINC000008048455 170316392 /nfs/dbraw/zinc/31/63/92/170316392.db2.gz QCFWNENODUEBCF-UHFFFAOYSA-N -1 1 280.784 3.392 40 30 CGEBMM CCCCc1c(C)nc(NN=C(C)c2ccccc2)[n-]c1=O ZINC000008742065 170353438 /nfs/dbraw/zinc/35/34/38/170353438.db2.gz ADDOAKNDLHSBND-UDWIEESQSA-N -1 1 298.390 3.257 40 30 CGEBMM [O-]/N=C(Cc1ccccc1)/C(Cc1ccccc1)=N\O ZINC000017315900 527587293 /nfs/dbraw/zinc/58/72/93/527587293.db2.gz VQEMLGFYAITSCB-JRDMOELTSA-N -1 1 268.316 3.132 40 30 CGEBMM [O-]/N=C(Cc1ccccc1)\C(Cc1ccccc1)=N\O ZINC000017315900 527587305 /nfs/dbraw/zinc/58/73/05/527587305.db2.gz VQEMLGFYAITSCB-JRDMOELTSA-N -1 1 268.316 3.132 40 30 CGEBMM COc1cccc(C/C(=N/[O-])c2cccc(OC)c2)c1 ZINC000102854104 370311924 /nfs/dbraw/zinc/31/19/24/370311924.db2.gz GINLADCUPXZLCY-MSUUIHNZSA-N -1 1 271.316 3.125 40 30 CGEBMM CC(C)CC([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000100233883 370274950 /nfs/dbraw/zinc/27/49/50/370274950.db2.gz KLLRMSQGFYJEGT-UHFFFAOYSA-N -1 1 296.182 3.394 40 30 CGEBMM COc1ccc(NC(=O)N([O-])C2(C#N)CCCCC2)cc1 ZINC000004809118 286328577 /nfs/dbraw/zinc/32/85/77/286328577.db2.gz RCYZUJVWSWEGME-UHFFFAOYSA-N -1 1 289.335 3.145 40 30 CGEBMM COc1cc([O-])ccc1C(=O)/C=C/c1ccc(O)cc1 ZINC000013514412 368656396 /nfs/dbraw/zinc/65/63/96/368656396.db2.gz PACBGANPVNHGNP-RUDMXATFSA-N -1 1 270.284 3.003 40 30 endogenous,in-man CGEBMM CCOc1ccc(/N=C/c2ccccc2[N+](=O)[O-])c([O-])c1 ZINC000100344947 370276989 /nfs/dbraw/zinc/27/69/89/370276989.db2.gz VLOKVLOQMQCNBA-MHWRWJLKSA-N -1 1 286.287 3.450 40 30 CGEBMM O=C1CCCCC1=C([O-])C(F)(F)C(F)(F)C(F)(F)F ZINC000100491520 370279675 /nfs/dbraw/zinc/27/96/75/370279675.db2.gz UIGUVAREBFMONS-YFKPBYRVSA-N -1 1 294.166 3.148 40 30 CGEBMM CCOC(=O)c1sc(=Nc2ccc(Cl)cc2)[n-]c1C ZINC000016957288 276295189 /nfs/dbraw/zinc/29/51/89/276295189.db2.gz LOZSLWPMGHHHHK-CQINNJSPSA-N -1 1 296.779 3.467 40 30 CGEBMM N#Cc1cc(Cl)c(OCc2ccccc2)cc1[O-] ZINC000072226011 392204104 /nfs/dbraw/zinc/20/41/04/392204104.db2.gz PLHMIRBVOYMRPG-UHFFFAOYSA-N -1 1 259.692 3.496 40 30 CGEBMM C=CCN1C(=O)S/C(=C/c2ccc([O-])c(Cl)c2)C1=O ZINC000409095118 526407195 /nfs/dbraw/zinc/40/71/95/526407195.db2.gz BMZUOFFMTKCROZ-YRNVUSSQSA-N -1 1 295.747 3.268 40 30 CGEBMM [O-]/N=C\c1ccc2c(Br)cccc2c1 ZINC000013404337 283711942 /nfs/dbraw/zinc/71/19/42/283711942.db2.gz UTDWXMSDBZEPPF-QPEQYQDCSA-N -1 1 250.095 3.410 40 30 CGEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000048961907 369376650 /nfs/dbraw/zinc/37/66/50/369376650.db2.gz KNNAKMHSMZMJSF-UHFFFAOYSA-N -1 1 289.356 3.052 40 30 CGEBMM CC(N=Nc1ccc(C(=O)[O-])cc1)c1ccc(C#N)cc1 ZINC000040161279 174196467 /nfs/dbraw/zinc/19/64/67/174196467.db2.gz DHYUUYWRXCDRCV-WQRHYEAKSA-N -1 1 279.299 3.093 40 30 CGEBMM C[C@@H](Oc1ccc(/C=N/Cc2ccccc2)cc1)C(=O)[O-] ZINC000039557392 260134112 /nfs/dbraw/zinc/13/41/12/260134112.db2.gz JOCNLTJWYVGYQM-RNEAKCBISA-N -1 1 283.327 3.158 40 30 CGEBMM [O-]c1cccnc1/N=C\c1c(O)ccc2ccccc21 ZINC000016676154 368720279 /nfs/dbraw/zinc/72/02/79/368720279.db2.gz PSXBXJNLRFGQPO-ZDLGFXPLSA-N -1 1 264.284 3.397 40 30 CGEBMM CC[C@H]1CCc2c(C#N)c(=O)[n-]c(-c3ccccc3)c2C1 ZINC000170622713 281119982 /nfs/dbraw/zinc/11/99/82/281119982.db2.gz YAQJNLFNVYVGJA-LBPRGKRZSA-N -1 1 278.355 3.428 40 30 CGEBMM CCOC(=O)c1sc(=Nc2ccc(Cl)cc2)[n-]c1C ZINC000017196479 276290212 /nfs/dbraw/zinc/29/02/12/276290212.db2.gz LOZSLWPMGHHHHK-KDUNNAQNSA-N -1 1 296.779 3.467 40 30 CGEBMM Cc1n[n-]c(=S)n1N=Cc1cccc(Cl)c1Cl ZINC000008227720 344872868 /nfs/dbraw/zinc/87/28/68/344872868.db2.gz WQELYBSIRBPQHL-WLRTZDKTSA-N -1 1 287.175 3.438 40 30 CGEBMM Cc1ccc(NC(=O)C([O-])=CC(=O)c2ccccc2)cc1 ZINC000104817904 186026213 /nfs/dbraw/zinc/02/62/13/186026213.db2.gz SUBYONHYQFEZQK-WJDWOHSUSA-N -1 1 281.311 3.258 40 30 CGEBMM COc1ccc(/C=C/C(=O)c2cc(OC)ccc2[O-])cc1 ZINC000005003706 170053763 /nfs/dbraw/zinc/05/37/63/170053763.db2.gz SXCVUHOMRYMCHH-WEVVVXLNSA-N -1 1 284.311 3.306 40 30 CGEBMM Cc1ccc(NC(=O)COc2cccc(/C=N\[O-])c2)c(C)c1 ZINC000008369234 344874063 /nfs/dbraw/zinc/87/40/63/344874063.db2.gz BJSZBGCPIHWOOP-ZDLGFXPLSA-N -1 1 298.342 3.129 40 30 CGEBMM CCC(=NNc1ccc(C(=O)[O-])cc1)c1ccc(O)cc1 ZINC000007890688 170306500 /nfs/dbraw/zinc/30/65/00/170306500.db2.gz HPBINUNUQWVBPQ-OBGWFSINSA-N -1 1 284.315 3.317 40 30 CGEBMM CCCCCCCCc1c([O-])[nH]c(=S)[nH]c1=O ZINC000103770458 370332828 /nfs/dbraw/zinc/33/28/28/370332828.db2.gz WLAYQUUADKWNTN-UHFFFAOYSA-N -1 1 256.371 3.041 40 30 CGEBMM C=CCn1c(COc2ccc(C)cc2OC)n[n-]c1=S ZINC000006426367 344865059 /nfs/dbraw/zinc/86/50/59/344865059.db2.gz KEBVQWKLSWTUOF-UHFFFAOYSA-N -1 1 291.376 3.023 40 30 CGEBMM [O-]/N=C(/C/C(=N/O)c1ccccc1)c1ccccc1 ZINC000006222536 170183742 /nfs/dbraw/zinc/18/37/42/170183742.db2.gz KSLVCKBEZQUOQW-RYOQUFEFSA-N -1 1 254.289 3.134 40 30 CGEBMM CCOC(=O)c1sc(=Nc2ccc(C)c(C)c2)[n-]c1C ZINC000017194855 521317453 /nfs/dbraw/zinc/31/74/53/521317453.db2.gz BCBCFUMDROAYLO-PERWBAPNSA-N -1 1 290.388 3.430 40 30 CGEBMM N#CC1(N([O-])C(=O)Nc2ccccc2)CCCCC1 ZINC000004809102 283047421 /nfs/dbraw/zinc/04/74/21/283047421.db2.gz TYHNFQJFODREFO-UHFFFAOYSA-N -1 1 259.309 3.136 40 30 CGEBMM CCOC(=O)c1sc(=Nc2ccc(C)c(C)c2)[n-]c1C ZINC000104282348 370342360 /nfs/dbraw/zinc/34/23/60/370342360.db2.gz BCBCFUMDROAYLO-BVFVFODLSA-N -1 1 290.388 3.430 40 30 CGEBMM COc1ccc(Cl)cc1-c1ccc(/C=N/[O-])o1 ZINC000216764722 392992914 /nfs/dbraw/zinc/99/29/14/392992914.db2.gz XFYLHYNLBGXQPD-VGOFMYFVSA-N -1 1 251.669 3.417 40 30 CGEBMM CCOC(=O)c1sc(=Nc2ccc(C)c(C)c2)[n-]c1C ZINC000016953436 527916542 /nfs/dbraw/zinc/91/65/42/527916542.db2.gz BCBCFUMDROAYLO-WKSPDDFDSA-N -1 1 290.388 3.430 40 30 CGEBMM CCOc1ccc(/N=C\c2ccc([N+](=O)[O-])cc2)c([O-])c1 ZINC000018100570 368739100 /nfs/dbraw/zinc/73/91/00/368739100.db2.gz MRXGMFIUMCXPNH-YBEGLDIGSA-N -1 1 286.287 3.450 40 30 CGEBMM COc1ccc(O)c(/C(CCc2ccccc2)=N/[O-])c1 ZINC000005513016 170105971 /nfs/dbraw/zinc/10/59/71/170105971.db2.gz OPLAGZAGEIFICK-BMRADRMJSA-N -1 1 271.316 3.212 40 30 CGEBMM O=C(C=Cc1ccccc1)c1c[n-]c2ccccc2c1=O ZINC000017323719 368732288 /nfs/dbraw/zinc/73/22/88/368732288.db2.gz DCVGTFPDLUPFRQ-KHPPLWFESA-N -1 1 275.307 3.424 40 30 CGEBMM Cc1cc(=O)[n-]c(NN=Cc2c(Cl)cccc2Cl)n1 ZINC000008619254 170343298 /nfs/dbraw/zinc/34/32/98/170343298.db2.gz HOXBNCVGPHHSBB-UUASQNMZSA-N -1 1 297.145 3.243 40 30 CGEBMM Cc1nc2ccccc2nc1COc1cccc(/C=N/[O-])c1 ZINC000016265437 368709727 /nfs/dbraw/zinc/70/97/27/368709727.db2.gz MHTKLBLMXWVHAD-VCHYOVAHSA-N -1 1 293.326 3.325 40 30 CGEBMM [O-]/N=C\c1cccc2c(Br)cccc12 ZINC000100365820 370277398 /nfs/dbraw/zinc/27/73/98/370277398.db2.gz RGTUDHIDOOAZAJ-QPEQYQDCSA-N -1 1 250.095 3.410 40 30 CGEBMM O=C(C=Cc1ccccc1)c1c[n-]c2ccccc2c1=O ZINC000017002353 368725019 /nfs/dbraw/zinc/72/50/19/368725019.db2.gz DCVGTFPDLUPFRQ-ZHACJKMWSA-N -1 1 275.307 3.424 40 30 CGEBMM CCCCCCCCOC(=O)c1[n-]cnc1N=NN(C)C ZINC000104076149 370337723 /nfs/dbraw/zinc/33/77/23/370337723.db2.gz LISRSHBZPVZYLB-ZCXUNETKSA-N -1 1 295.387 3.487 40 30 CGEBMM C[C@H]1CCc2c(c(C#N)c(=O)[n-]c2-c2ccccc2)C1 ZINC000095117603 392242626 /nfs/dbraw/zinc/24/26/26/392242626.db2.gz ULGLUNADBQIUAL-NSHDSACASA-N -1 1 264.328 3.038 40 30 CGEBMM COc1ccc(-c2ccc(/C=N\[O-])o2)cc1Cl ZINC000206276864 567945226 /nfs/dbraw/zinc/94/52/26/567945226.db2.gz FTZBVJJOHQCUTI-AUWJEWJLSA-N -1 1 251.669 3.417 40 30 CGEBMM COc1ccc(C=Nn2c(C)n[n-]c2=S)c2ccccc12 ZINC000043922623 345005579 /nfs/dbraw/zinc/00/55/79/345005579.db2.gz BNCXRCNRISEDMY-CXUHLZMHSA-N -1 1 298.371 3.293 40 30 CGEBMM [O-]/N=C(Cc1ccccc1)/C(Cc1ccccc1)=N/O ZINC000100369423 370278175 /nfs/dbraw/zinc/27/81/75/370278175.db2.gz VQEMLGFYAITSCB-YTEMWHBBSA-N -1 1 268.316 3.132 40 30 CGEBMM COC(=O)c1ccc(-c2ccc(/C=N\[O-])o2)cc1Cl ZINC000409007906 380024894 /nfs/dbraw/zinc/02/48/94/380024894.db2.gz RPIMKBUQDWKKNG-CHHVJCJISA-N -1 1 279.679 3.195 40 30 CGEBMM CC(N=Nc1ccc(C(=O)[O-])cc1)c1ccccc1 ZINC000004792459 170017724 /nfs/dbraw/zinc/01/77/24/170017724.db2.gz MRGAGDMCVDFJLP-WJDWOHSUSA-N -1 1 254.289 3.221 40 30 CGEBMM CCCCN=C(C)CC(=O)C=C([O-])c1ccccc1 ZINC000104257077 327238547 /nfs/dbraw/zinc/23/85/47/327238547.db2.gz YUFOFEIPOIINBF-GHRIWEEISA-N -1 1 259.349 3.480 40 30 CGEBMM