smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(/C(=N/O)n1cncn1)c1ccc(Cl)cc1Cl ZINC000004836864 170026538 /nfs/dbraw/zinc/02/65/38/170026538.db2.gz KLUHNSHFYYAYCM-GDNBJRDFSA-N 0 2 285.090 2.104 40 30 CEEBLN N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccccn1 ZINC000020638057 171268507 /nfs/dbraw/zinc/26/85/07/171268507.db2.gz AZBAJSKQQKKUGX-YGRLFVJLSA-N 0 2 289.298 2.113 40 30 CEEBLN N#Cc1cc(F)cc(I)c1O ZINC000225285685 370288590 /nfs/dbraw/zinc/28/85/90/370288590.db2.gz ZEOMBAWJOJEAFL-UHFFFAOYSA-N 0 2 263.009 2.008 40 30 CEEBLN COc1ccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)cn1 ZINC000408961131 375518454 /nfs/dbraw/zinc/51/84/54/375518454.db2.gz AJGZWSRRUVWIQI-AUWJEWJLSA-N 0 2 273.248 2.455 40 30 CEEBLN CO/N=C1/C[C@@H](NC(=O)C(F)(F)F)c2ccsc21 ZINC000016958888 361499628 /nfs/dbraw/zinc/49/96/28/361499628.db2.gz CUWNZTWJLCDXCB-BSMOAVCVSA-N 0 2 278.255 2.222 40 30 CEEBLN COC(=O)c1cc(-c2cccs2)[nH]c(=O)c1C#N ZINC000409442468 344890037 /nfs/dbraw/zinc/89/00/37/344890037.db2.gz VLSCXNPXVLAONW-UHFFFAOYSA-N 0 2 260.274 2.174 40 30 CEEBLN CCC(=O)C1=C(O)c2cc(OC)ccc2C[C@@H]1C(=O)OC ZINC000018157620 361515257 /nfs/dbraw/zinc/51/52/57/361515257.db2.gz HBYQXTDOBWLDPJ-FWJVZWRSSA-N 0 2 290.315 2.445 40 30 CEEBLN N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccccn1 ZINC000020638053 361583526 /nfs/dbraw/zinc/58/35/26/361583526.db2.gz AZBAJSKQQKKUGX-QMTHXVAHSA-N 0 2 289.298 2.113 40 30 CEEBLN CC(=O)C1C(=O)[C@@H](CSCc2ccccc2)N(C)C1=O ZINC000102818371 364611340 /nfs/dbraw/zinc/61/13/40/364611340.db2.gz BWJJZWMLNPLEJQ-GFCCVEGCSA-N 0 2 291.372 2.162 40 30 CEEBLN COc1ccc(/N=C\c2cccc([N+](=O)[O-])c2O)cn1 ZINC000409067874 533250827 /nfs/dbraw/zinc/25/08/27/533250827.db2.gz RNPVOIZZMICQNS-AUWJEWJLSA-N 0 2 273.248 2.455 40 30 CEEBLN C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2C[NH2+]Cc1ccc(F)c(F)c1 ZINC000020503766 361583593 /nfs/dbraw/zinc/58/35/93/361583593.db2.gz DHIKTLOUHULVOQ-SOUVJXGZSA-N 0 2 290.357 2.398 40 30 biogenic,in-vitro CEEBLN O=C1Oc2ccccc2C(=O)C1=CNc1cccc(O)c1 ZINC000100642439 185721632 /nfs/dbraw/zinc/72/16/32/185721632.db2.gz DWRLWDYSDQOOIY-LCYFTJDESA-N 0 2 281.267 2.490 40 30 CEEBLN N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccccn1 ZINC000020638046 361583538 /nfs/dbraw/zinc/58/35/38/361583538.db2.gz AZBAJSKQQKKUGX-IINYFYTJSA-N 0 2 289.298 2.113 40 30 CEEBLN N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccco1 ZINC000020638108 171268576 /nfs/dbraw/zinc/26/85/76/171268576.db2.gz VPNQOUWNXGHDQQ-RNCFNFMXSA-N 0 2 278.271 2.311 40 30 CEEBLN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccco1 ZINC000020638108 171268577 /nfs/dbraw/zinc/26/85/77/171268577.db2.gz VPNQOUWNXGHDQQ-RNCFNFMXSA-N 0 2 278.271 2.311 40 30 CEEBLN C#CCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C ZINC000118667854 344292389 /nfs/dbraw/zinc/29/23/89/344292389.db2.gz KAWJOFVUDUOOPJ-UHFFFAOYSA-N 0 2 297.355 2.025 40 30 CEEBLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1CC#N ZINC000014607868 361458166 /nfs/dbraw/zinc/45/81/66/361458166.db2.gz XQYNJWSEIMDBBJ-UHFFFAOYSA-N 0 2 254.249 2.094 40 30 CEEBLN O=C(NC(=O)c1ccccc1)O[C@H]1CCC[C@@H]1S ZINC000004706536 170002439 /nfs/dbraw/zinc/00/24/39/170002439.db2.gz DJHXJAOLUCERPV-QWRGUYRKSA-N 0 2 265.334 2.404 40 30 CEEBLN O=C1C(=NNc2ccccc2)C=NN1c1ccccc1 ZINC000104185951 364681953 /nfs/dbraw/zinc/68/19/53/364681953.db2.gz IYYHLKVNXUFYRS-JXAWBTAJSA-N 0 2 264.288 2.487 40 30 CEEBLN COC(=O)C(=O)[C@H](C#N)c1c(Cl)cccc1Cl ZINC000001616311 361212950 /nfs/dbraw/zinc/21/29/50/361212950.db2.gz QEMMPKFGNJOGLX-ZCFIWIBFSA-N 0 2 272.087 2.343 40 30 CEEBLN COC(=O)C(O)=C(C#N)c1c(Cl)cccc1Cl ZINC000001616311 361212956 /nfs/dbraw/zinc/21/29/56/361212956.db2.gz QEMMPKFGNJOGLX-ZCFIWIBFSA-N 0 2 272.087 2.343 40 30 CEEBLN Cc1n[nH]c(C)c1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000408977149 375518915 /nfs/dbraw/zinc/51/89/15/375518915.db2.gz UPFILTBNPOMSFF-AWNIVKPZSA-N 0 2 260.253 2.391 40 30 CEEBLN COc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cn1 ZINC000409102099 261136929 /nfs/dbraw/zinc/13/69/29/261136929.db2.gz CLTDJGAPINKOHZ-AUWJEWJLSA-N 0 2 273.248 2.455 40 30 CEEBLN C=CCSC1=NC(=O)[C@@H](CCCC)C(=O)N1C ZINC000005080860 170064718 /nfs/dbraw/zinc/06/47/18/170064718.db2.gz JRRAHRCMXOAMBV-SECBINFHSA-N 0 2 254.355 2.067 40 30 CEEBLN O=S(=O)(Oc1ccccc1/C=N/O)c1ccccc1 ZINC000409076199 375518434 /nfs/dbraw/zinc/51/84/34/375518434.db2.gz ZLXRDMODOLDNFV-GXDHUFHOSA-N 0 2 277.301 2.262 40 30 CEEBLN CO/N=C1\C[C@H](NC(=O)C(F)(F)F)c2ccsc21 ZINC000005822594 170143936 /nfs/dbraw/zinc/14/39/36/170143936.db2.gz CUWNZTWJLCDXCB-CVGNGREPSA-N 0 2 278.255 2.222 40 30 CEEBLN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1nc[nH]n1 ZINC000006503658 170207573 /nfs/dbraw/zinc/20/75/73/170207573.db2.gz DTAFDQGXWVLWCV-VIZOYTHASA-N 0 2 282.307 2.063 40 30 CEEBLN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1nnc[nH]1 ZINC000006503658 170207574 /nfs/dbraw/zinc/20/75/74/170207574.db2.gz DTAFDQGXWVLWCV-VIZOYTHASA-N 0 2 282.307 2.063 40 30 CEEBLN Cc1cc(C)nc(N=NCc2cc([N+](=O)[O-])ccc2O)n1 ZINC000036202287 361836008 /nfs/dbraw/zinc/83/60/08/361836008.db2.gz QKOQSCLNIXHMIY-AUWJEWJLSA-N 0 2 287.279 2.153 40 30 CEEBLN CO/N=C1\C[C@@H](NC(=O)C(F)(F)F)c2ccsc21 ZINC000005822595 170144220 /nfs/dbraw/zinc/14/42/20/170144220.db2.gz CUWNZTWJLCDXCB-OLBUQCSJSA-N 0 2 278.255 2.222 40 30 CEEBLN N#Cc1ccc(I)c(F)c1O ZINC000098210946 303192535 /nfs/dbraw/zinc/19/25/35/303192535.db2.gz WLKCBPDAUMJNPP-UHFFFAOYSA-N 0 2 263.009 2.008 40 30 CEEBLN O=C(NC(=O)c1ccccc1)O[C@@H]1CCC[C@@H]1S ZINC000004706535 170002287 /nfs/dbraw/zinc/00/22/87/170002287.db2.gz DJHXJAOLUCERPV-MNOVXSKESA-N 0 2 265.334 2.404 40 30 CEEBLN CCOC(C)(C)C(=O)Nc1ccc(OC)c(C#N)c1 ZINC000225813996 189765113 /nfs/dbraw/zinc/76/51/13/189765113.db2.gz JVGRWHPRQIEDEI-UHFFFAOYSA-N 0 2 262.309 2.320 40 30 CEEBLN O=C1C=C(Nc2cccnc2)c2ccccc2/C1=N/O ZINC000102947680 364619552 /nfs/dbraw/zinc/61/95/52/364619552.db2.gz PSTVZDIZGVDIRQ-SDXDJHTJSA-N 0 2 265.272 2.296 40 30 CEEBLN O=C1C(=NNc2ccccc2)C=NN1c1ccccc1 ZINC000103863121 364669913 /nfs/dbraw/zinc/66/99/13/364669913.db2.gz IYYHLKVNXUFYRS-NBVRZTHBSA-N 0 2 264.288 2.487 40 30 CEEBLN Cc1cc(C)nc(/N=C/c2cc([N+](=O)[O-])ccc2O)n1 ZINC000005541378 301260855 /nfs/dbraw/zinc/26/08/55/301260855.db2.gz FGSXWBZVYPFBKA-VGOFMYFVSA-N 0 2 272.264 2.458 40 30 CEEBLN COC(=O)C(=O)[C@@H](C#N)c1c(Cl)cccc1Cl ZINC000006379117 170196269 /nfs/dbraw/zinc/19/62/69/170196269.db2.gz QEMMPKFGNJOGLX-LURJTMIESA-N 0 2 272.087 2.343 40 30 CEEBLN COC(=O)C(O)=C(C#N)c1c(Cl)cccc1Cl ZINC000006379117 170196270 /nfs/dbraw/zinc/19/62/70/170196270.db2.gz QEMMPKFGNJOGLX-LURJTMIESA-N 0 2 272.087 2.343 40 30 CEEBLN O=C1C=C(Nc2cccnc2)c2ccccc2/C1=N\O ZINC000104301093 304620108 /nfs/dbraw/zinc/62/01/08/304620108.db2.gz PSTVZDIZGVDIRQ-OBGWFSINSA-N 0 2 265.272 2.296 40 30 CEEBLN C/C=C(\C(=O)OCC)c1cc(C#N)c(C#N)cc1O ZINC000066087641 362851187 /nfs/dbraw/zinc/85/11/87/362851187.db2.gz XJVONFJUOYJXSM-JYOAFUTRSA-N 0 2 256.261 2.102 40 30 CEEBLN CC1(C)Oc2ccc3ccc(=O)oc3c2C(=CO)C1=O ZINC000103918402 364669960 /nfs/dbraw/zinc/66/99/60/364669960.db2.gz PKZPZORLDZRVPS-VQHVLOKHSA-N 0 2 272.256 2.432 40 30 CEEBLN N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccccn1 ZINC000020638049 171268460 /nfs/dbraw/zinc/26/84/60/171268460.db2.gz AZBAJSKQQKKUGX-HZMBPMFUSA-N 0 2 289.298 2.113 40 30 CEEBLN Cc1cc(=O)[nH]c(O)c1C(=O)/C=C/c1ccccc1 ZINC000017021210 361502071 /nfs/dbraw/zinc/50/20/71/361502071.db2.gz AERVWHPEQNPOSK-BQYQJAHWSA-N 0 2 255.273 2.285 40 30 CEEBLN N#Cc1cc(N)ccc1Sc1nc(C(F)(F)F)n[nH]1 ZINC000078406703 177338784 /nfs/dbraw/zinc/33/87/84/177338784.db2.gz XZHUIZLNBAPIKM-UHFFFAOYSA-N 0 2 285.254 2.429 40 30 CEEBLN Cc1noc(C)c1S(=O)(=O)Nc1ccc(CC#N)cc1 ZINC000029967185 361693120 /nfs/dbraw/zinc/69/31/20/361693120.db2.gz GPRNNLYQDWCAMU-UHFFFAOYSA-N 0 2 291.332 2.158 40 30 CEEBLN N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccco1 ZINC000020638098 171268333 /nfs/dbraw/zinc/26/83/33/171268333.db2.gz VPNQOUWNXGHDQQ-TVQRCGJNSA-N 0 2 278.271 2.311 40 30 CEEBLN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccco1 ZINC000020638098 171268335 /nfs/dbraw/zinc/26/83/35/171268335.db2.gz VPNQOUWNXGHDQQ-TVQRCGJNSA-N 0 2 278.271 2.311 40 30 CEEBLN CCC(=O)C1=C(O)c2cc(OC)ccc2C[C@H]1C(=O)OC ZINC000104250665 280826865 /nfs/dbraw/zinc/82/68/65/280826865.db2.gz HBYQXTDOBWLDPJ-HUTFPVNGSA-N 0 2 290.315 2.445 40 30 CEEBLN Cc1cc2[nH]c3c(C#N)c(O)c(C)c(=O)n3c2cc1C ZINC000104244275 301434665 /nfs/dbraw/zinc/43/46/65/301434665.db2.gz HBYOKAJJYRJMLO-UHFFFAOYSA-N 0 2 267.288 2.283 40 30 CEEBLN COc1ccccc1/C(CNC(=O)OC(C)(C)C)=N\O ZINC000599884664 346584684 /nfs/dbraw/zinc/58/46/84/346584684.db2.gz HTUSGKMCLUBSPQ-WJDWOHSUSA-N 0 2 280.324 2.398 40 30 CEEBLN Nc1nonc1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000005425676 170098311 /nfs/dbraw/zinc/09/83/11/170098311.db2.gz IQUVUFAXEQJCGL-QLKAYGNNSA-N 0 2 273.079 2.415 40 30 CEEBLN CCCC(=C1C(=O)CC(C)(C)CC1=O)N1CCOCC1 ZINC000005417332 278653797 /nfs/dbraw/zinc/65/37/97/278653797.db2.gz FXDVEHQYYFNELV-UHFFFAOYSA-N 0 2 279.380 2.331 40 30 CEEBLN O=C(NC(=O)c1ccccc1)O[C@H]1CCC[C@H]1S ZINC000004706538 170002697 /nfs/dbraw/zinc/00/26/97/170002697.db2.gz DJHXJAOLUCERPV-WDEREUQCSA-N 0 2 265.334 2.404 40 30 CEEBLN CCC(=O)C1=C(O)c2cc(OC)ccc2C[C@H]1C(=O)OC ZINC000017156467 280826954 /nfs/dbraw/zinc/82/69/54/280826954.db2.gz HBYQXTDOBWLDPJ-VEOJIXDASA-N 0 2 290.315 2.445 40 30 CEEBLN N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccco1 ZINC000020638101 171268584 /nfs/dbraw/zinc/26/85/84/171268584.db2.gz VPNQOUWNXGHDQQ-ZANVPECISA-N 0 2 278.271 2.311 40 30 CEEBLN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccco1 ZINC000020638101 171268586 /nfs/dbraw/zinc/26/85/86/171268586.db2.gz VPNQOUWNXGHDQQ-ZANVPECISA-N 0 2 278.271 2.311 40 30 CEEBLN Oc1c(Cl)cc(C=Nn2cnnc2)cc1Cl ZINC000245227553 334185337 /nfs/dbraw/zinc/18/53/37/334185337.db2.gz JBWLOGQUGFCCAH-UHFFFAOYSA-N 0 2 257.080 2.173 40 30 CEEBLN O=C(Nc1ccccc1)OCc1nc2c([nH]1)C(=O)C=CC2=O ZINC000001624822 361212283 /nfs/dbraw/zinc/21/22/83/361212283.db2.gz ISLJYPPXVQBTQP-UHFFFAOYSA-N 0 2 297.270 2.094 40 30 CEEBLN CCOc1cc(C#N)c(Br)c(C#N)c1O ZINC000218295561 370208146 /nfs/dbraw/zinc/20/81/46/370208146.db2.gz GNAVKACAVVUKLR-UHFFFAOYSA-N 0 2 267.082 2.297 40 30 CEEBLN N#Cc1cc(-c2cccs2)c(=O)[nH]c1SCCO ZINC000016430707 361489352 /nfs/dbraw/zinc/48/93/52/361489352.db2.gz QRIFENPHKBKUHQ-UHFFFAOYSA-N 0 2 278.358 2.059 40 30 CEEBLN Cc1nnc(S)n(/N=C/C2=CC[C@H]3C[C@@H]2C3(C)C)c1=O ZINC000008071507 361342194 /nfs/dbraw/zinc/34/21/94/361342194.db2.gz PKFFXQASRYKWAK-HUMSFLDHSA-N 0 2 290.392 2.062 40 30 CEEBLN O=C(NC(=O)c1ccccc1)O[C@@H]1CCC[C@H]1S ZINC000004706537 170002255 /nfs/dbraw/zinc/00/22/55/170002255.db2.gz DJHXJAOLUCERPV-GHMZBOCLSA-N 0 2 265.334 2.404 40 30 CEEBLN Cc1cc(=O)[nH]c(N=NC=C2CC[C@@H]3C[C@H]2C3(C)C)n1 ZINC000020926270 301059486 /nfs/dbraw/zinc/05/94/86/301059486.db2.gz GOHVJEPTQWSJHA-VIWCAORXSA-N 0 2 272.352 2.468 40 30 CEEBLN Cc1cc(=O)[nH]c(N=NC=CCc2ccccc2)n1 ZINC000017354019 361509924 /nfs/dbraw/zinc/50/99/24/361509924.db2.gz PDBMAISMFGGOFJ-XHMFAHQGSA-N 0 2 254.293 2.189 40 30 CEEBLN N#Cc1cc(-c2cccs2)c(=O)[nH]c1SCCCO ZINC000016430704 170697371 /nfs/dbraw/zinc/69/73/71/170697371.db2.gz JPFXHWOKHFFRHV-UHFFFAOYSA-N 0 2 292.385 2.450 40 30 CEEBLN CCC(=O)C1=C(O)c2cc(OC)ccc2C[C@@H]1C(=O)OC ZINC000104250672 364688724 /nfs/dbraw/zinc/68/87/24/364688724.db2.gz HBYQXTDOBWLDPJ-JOLOJFPGSA-N 0 2 290.315 2.445 40 30 CEEBLN CO/N=C1/C[C@H](NC(=O)C(F)(F)F)c2ccsc21 ZINC000008665757 170344811 /nfs/dbraw/zinc/34/48/11/170344811.db2.gz CUWNZTWJLCDXCB-RVWPSRHISA-N 0 2 278.255 2.222 40 30 CEEBLN CC(=O)C1C(=O)[C@H](CSCc2ccccc2)N(C)C1=O ZINC000102818367 364610998 /nfs/dbraw/zinc/61/09/98/364610998.db2.gz BWJJZWMLNPLEJQ-LBPRGKRZSA-N 0 2 291.372 2.162 40 30 CEEBLN N#C[C@H]1CN(c2cccc(C(F)(F)F)c2)CC1=O ZINC000072206689 394590954 /nfs/dbraw/zinc/59/09/54/394590954.db2.gz BSSNVYFHSXOHNX-QMMMGPOBSA-N 0 2 254.211 2.234 40 30 CEEBLN N#CC1CN(c2cccc(C(F)(F)F)c2)CC1=O ZINC000072206689 394590962 /nfs/dbraw/zinc/59/09/62/394590962.db2.gz BSSNVYFHSXOHNX-QMMMGPOBSA-N 0 2 254.211 2.234 40 30 CEEBLN CC(=NNc1nnc(C)c(=O)[nH]1)c1cc2ccccc2o1 ZINC000008044938 170315957 /nfs/dbraw/zinc/31/59/57/170315957.db2.gz RJRKLZIJJFURSM-LZYBPNLTSA-N 0 2 283.291 2.056 40 30 CEEBLN COc1cc(/C=N/c2cc(C)on2)c(O)c([N+](=O)[O-])c1 ZINC000036413050 361846933 /nfs/dbraw/zinc/84/69/33/361846933.db2.gz UPWNYPPWETUWDT-AWNIVKPZSA-N 0 2 277.236 2.356 40 30 CEEBLN O=S(=O)(c1ccccc1)c1ccccc1/C=N\O ZINC000100537412 364547768 /nfs/dbraw/zinc/54/77/68/364547768.db2.gz JNCUWKUUGNHOQU-UVTDQMKNSA-N 0 2 261.302 2.328 40 30 CEEBLN Oc1c(Cl)cc(/C=N\n2cnnc2)cc1Cl ZINC000035189324 361819723 /nfs/dbraw/zinc/81/97/23/361819723.db2.gz JBWLOGQUGFCCAH-BNNQUZSASA-N 0 2 257.080 2.173 40 30 CEEBLN Cc1nnc(S)n(/N=C/C2=CC[C@@H]3C[C@H]2C3(C)C)c1=O ZINC000008071510 361341383 /nfs/dbraw/zinc/34/13/83/361341383.db2.gz PKFFXQASRYKWAK-UOZUHTBQSA-N 0 2 290.392 2.062 40 30 CEEBLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1CCC#N ZINC000014607914 361458670 /nfs/dbraw/zinc/45/86/70/361458670.db2.gz NGWZPTRVVFLUKK-UHFFFAOYSA-N 0 2 268.276 2.484 40 30 CEEBLN C=CCSC1=NC(=O)[C@H](CCCC)C(=O)N1C ZINC000001714799 361219846 /nfs/dbraw/zinc/21/98/46/361219846.db2.gz JRRAHRCMXOAMBV-VIFPVBQESA-N 0 2 254.355 2.067 40 30 CEEBLN O=[N+]([O-])c1cc(C=Nc2nc[nH]n2)c(O)c2ccccc21 ZINC000008381939 361342034 /nfs/dbraw/zinc/34/20/34/361342034.db2.gz MMIJDAIXUDFAQJ-MKMNVTDBSA-N 0 2 283.247 2.322 40 30 CEEBLN CC1=C(C#N)C(=O)N(C)C(=O)C1=NNc1ccc(O)cc1 ZINC000005749021 170136748 /nfs/dbraw/zinc/13/67/48/170136748.db2.gz LHYYGSFTNRQDIL-WUKNDPDISA-N 0 2 284.275 2.392 40 30 CEEBLN CCCCC1=C([O-])C(=N[NH+]=C(N)N)c2ccccc2C1=O ZINC000104230789 364687463 /nfs/dbraw/zinc/68/74/63/364687463.db2.gz VEHFVWUDURPLTH-LDADJPATSA-N 0 2 286.335 2.072 40 30 CEEBLN Cc1nn(C)c(C)c1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000408974650 375519025 /nfs/dbraw/zinc/51/90/25/375519025.db2.gz GAQVPZNPXUSXJK-VGOFMYFVSA-N 0 2 274.280 2.401 40 30 CEEBLN C#CCOc1sc(C(=O)OC)c(O)c1Br ZINC000096511005 394694149 /nfs/dbraw/zinc/69/41/49/394694149.db2.gz WOYMPANRUVVSJR-UHFFFAOYSA-N 0 2 291.122 2.015 40 30 CEEBLN N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccco1 ZINC000020638105 171268530 /nfs/dbraw/zinc/26/85/30/171268530.db2.gz VPNQOUWNXGHDQQ-NOZJJQNGSA-N 0 2 278.271 2.311 40 30 CEEBLN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccco1 ZINC000020638105 171268531 /nfs/dbraw/zinc/26/85/31/171268531.db2.gz VPNQOUWNXGHDQQ-NOZJJQNGSA-N 0 2 278.271 2.311 40 30 CEEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2nc(F)cc(F)n2)c1 ZINC000005568285 361333464 /nfs/dbraw/zinc/33/34/64/361333464.db2.gz ZRHMJUBFLZAUDV-LHHJGKSTSA-N 0 2 280.190 2.119 40 30 CEEBLN N#Cc1cc(-c2cccs2)c(=O)[nH]c1SCO ZINC000016430709 361488943 /nfs/dbraw/zinc/48/89/43/361488943.db2.gz ITHRVLYLMMTHJH-UHFFFAOYSA-N 0 2 264.331 2.017 40 30 CEEBLN N#C[C@@H]1CN(c2cccc(C(F)(F)F)c2)CC1=O ZINC000072206690 394591125 /nfs/dbraw/zinc/59/11/25/394591125.db2.gz BSSNVYFHSXOHNX-MRVPVSSYSA-N 0 2 254.211 2.234 40 30 CEEBLN N#CC1CN(c2cccc(C(F)(F)F)c2)CC1=O ZINC000072206690 394591129 /nfs/dbraw/zinc/59/11/29/394591129.db2.gz BSSNVYFHSXOHNX-MRVPVSSYSA-N 0 2 254.211 2.234 40 30 CEEBLN N#Cc1ccc(Sc2nc(C(F)(F)F)n[nH]2)c(N)c1 ZINC000078406743 177339065 /nfs/dbraw/zinc/33/90/65/177339065.db2.gz SRNVHXBECPSMSE-UHFFFAOYSA-N 0 2 285.254 2.429 40 30 CEEBLN CN(C)/C=C/C(=O)c1cc(Br)ccc1O ZINC000026461583 361641971 /nfs/dbraw/zinc/64/19/71/361641971.db2.gz OTGNSEPCAXMNCM-AATRIKPKSA-N 0 2 270.126 2.413 40 30 CEEBLN C/C(Cl)=C\CN1C(=O)/C(=N\O)c2ccccc21 ZINC000100548007 364547361 /nfs/dbraw/zinc/54/73/61/364547361.db2.gz YEXYAWYTGLWWJG-SQKGQWCESA-N 0 2 250.685 2.354 40 30 CEEBLN CCCCCCCCCCS(=O)(=O)c1nc(N)n[nH]1 ZINC000103764346 364668349 /nfs/dbraw/zinc/66/83/49/364668349.db2.gz QDSNHALURCFKJQ-UHFFFAOYSA-N 0 2 288.417 2.301 40 30 CEEBLN Cc1cc(=O)[nH]c(N=NC=C2CC[C@H]3C[C@@H]2C3(C)C)n1 ZINC000020926264 301059494 /nfs/dbraw/zinc/05/94/94/301059494.db2.gz GOHVJEPTQWSJHA-HELSFGJNSA-N 0 2 272.352 2.468 40 30 CEEBLN