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=CNCc1ccc(F)cc1)c1cccs1 ZINC000409359637 230413590 /nfs/dbraw/zinc/41/35/90/230413590.db2.gz PJUKPZJRPJUPGQ-BQYQJAHWSA-N 0 0 261.321 3.373 40 30 CGEBRN C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4C=C[C@H]3[C@@H]1CC[C@@H]2O ZINC000095869792 345900758 /nfs/dbraw/zinc/90/07/58/345900758.db2.gz HFLHHQWDPZNOPI-IZPLOLCNSA-N 0 0 272.388 3.265 40 30 CGEBRN CCCCCCC/C=C\[C@@H](O)C#CC#C[C@@H](O)CC ZINC000142444979 346111235 /nfs/dbraw/zinc/11/12/35/346111235.db2.gz CGMZKZLQZWZKJO-OQDIJTRPSA-N 0 0 262.393 3.042 40 30 biogenic,in-vitro CGEBRN CC[C@H]1CCCCN1c1nn(-c2ccc(F)cc2)nc1C#N ZINC000256046414 346398867 /nfs/dbraw/zinc/39/88/67/346398867.db2.gz FTBRUXGOBBXNMD-ZDUSSCGKSA-N 0 0 299.353 3.047 40 30 CGEBRN CCCCn1c(C#N)cc(N)c1N1C[C@H](C)C[C@@H](C)C1 ZINC000225867216 282983827 /nfs/dbraw/zinc/98/38/27/282983827.db2.gz DTIPAQKBOXXYIW-CHWSQXEVSA-N 0 0 274.412 3.224 40 30 CGEBRN CCC[C@H]1NC(=S)N(c2ccccc2)C(C)=C1C(C)=O ZINC000408732546 283989239 /nfs/dbraw/zinc/98/92/39/283989239.db2.gz WPMWMDRVDZABNS-CQSZACIVSA-N 0 0 288.416 3.413 40 30 CGEBRN N#C[C@H]1C(=O)N[C@@H](c2cccs2)C[C@@H]1c1cccs1 ZINC000000049122 368277481 /nfs/dbraw/zinc/27/74/81/368277481.db2.gz IVWPPTBECFOESB-HBNTYKKESA-N 0 0 288.397 3.294 40 30 CGEBRN C[C@@](O)(C#Cc1ccccc1)CC#Cc1ccccc1 ZINC000001410680 368413575 /nfs/dbraw/zinc/41/35/75/368413575.db2.gz SDJHDFCBJRRMRO-IBGZPJMESA-N 0 0 260.336 3.231 40 30 CGEBRN CO/N=C1/OC(=O)OCC1(c1ccccc1)c1ccccc1 ZINC000001576504 368419588 /nfs/dbraw/zinc/41/95/88/368419588.db2.gz LVZCKINEZHZISZ-OBGWFSINSA-N 0 0 297.310 3.099 40 30 CGEBRN C=CCNC(=S)Nc1cc(C(C)C)c(O)cc1C ZINC000001665702 368427510 /nfs/dbraw/zinc/42/75/10/368427510.db2.gz ZLBQXNYAGUVICQ-UHFFFAOYSA-N 0 0 264.394 3.296 40 30 CGEBRN N#C[C@@]1(c2ccccc2)C=C[C@H](C(=O)c2ccccc2)O1 ZINC000001670378 368428835 /nfs/dbraw/zinc/42/88/35/368428835.db2.gz ZIRIECLYIZAGCL-SJLPKXTDSA-N 0 0 275.307 3.243 40 30 CGEBRN O=C1C=C([C@@H](O)/C=C/c2ccccc2)C(=O)c2ccccc21 ZINC000001689030 368431619 /nfs/dbraw/zinc/43/16/19/368431619.db2.gz FSGXAZUBWDLDMW-DVQDXYAYSA-N 0 0 290.318 3.066 40 30 CGEBRN CCOCC(=O)[C@H](C#N)c1ccc(Cl)c(Cl)c1 ZINC000001705066 368432976 /nfs/dbraw/zinc/43/29/76/368432976.db2.gz HSACGLUVQLFTCA-SECBINFHSA-N 0 0 272.131 3.206 40 30 CGEBRN CCOc1ccc(C(=O)C=CNc2ccccn2)cc1 ZINC000004957213 368560371 /nfs/dbraw/zinc/56/03/71/368560371.db2.gz RIFHYLOVDNMESH-BENRWUELSA-N 0 0 268.316 3.289 40 30 CGEBRN CCC1=C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1 ZINC000004273562 368538944 /nfs/dbraw/zinc/53/89/44/368538944.db2.gz PLCQRJYAZBQAGY-KAMYIIQDSA-N 0 0 290.279 3.401 40 30 CGEBRN Oc1ccc2ccccc2c1C=NNc1ccccn1 ZINC000004421372 368546252 /nfs/dbraw/zinc/54/62/52/368546252.db2.gz SJAJMGQSQCLFSP-WOJGMQOQSA-N 0 0 263.300 3.386 40 30 CGEBRN N#CC1(NC(=O)c2cccc(F)c2)CCCCCC1 ZINC000012357023 368609582 /nfs/dbraw/zinc/60/95/82/368609582.db2.gz SZUMQDVUMCDZBB-UHFFFAOYSA-N 0 0 260.312 3.172 40 30 CGEBRN CC(C)S/C(=N\C#N)SCSC(=S)N(C)C ZINC000015441930 368694592 /nfs/dbraw/zinc/69/45/92/368694592.db2.gz BFLPVHZOUYCDJS-FLIBITNWSA-N 0 0 293.508 3.235 40 30 CGEBRN CN(C)c1ccc(/C=N/N=C\c2ccco2)c(Cl)c1 ZINC000016919195 368722669 /nfs/dbraw/zinc/72/26/69/368722669.db2.gz IGISPYSXUAGTRK-IPPJXQLGSA-N 0 0 275.739 3.452 40 30 CGEBRN CCOc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000015028897 368688895 /nfs/dbraw/zinc/68/88/95/368688895.db2.gz PRWQFJBQGBEZDP-UHFFFAOYSA-N 0 0 280.327 3.404 40 30 CGEBRN O=C1C=C([C@H](O)/C=C\c2ccccc2)C(=O)c2ccccc21 ZINC000017315872 368731079 /nfs/dbraw/zinc/73/10/79/368731079.db2.gz FSGXAZUBWDLDMW-QXPKXGMISA-N 0 0 290.318 3.066 40 30 CGEBRN O=[N+]([O-])c1ccc(/C=N/c2ccccc2)c([N+](=O)[O-])c1 ZINC000017378412 368733294 /nfs/dbraw/zinc/73/32/94/368733294.db2.gz IYMKCOHANMHPFF-NTEUORMPSA-N 0 0 271.232 3.254 40 30 CGEBRN N#CCC(=C1C(=N)NN=C1c1ccccc1)c1ccccc1 ZINC000019204485 368745835 /nfs/dbraw/zinc/74/58/35/368745835.db2.gz ITKJDBSBAVWJLH-FOCLMDBBSA-N 0 0 286.338 3.129 40 30 CGEBRN C=CCC1=C(C)[C@H](OC(=O)/C=C\c2ccco2)CC1=O ZINC000031777742 368918443 /nfs/dbraw/zinc/91/84/43/368918443.db2.gz MVVLDATUQHZTAB-ZPIQOJFGSA-N 0 0 272.300 3.070 40 30 CGEBRN COc1ccc(C(=O)n2cc(C#N)c3ccccc32)cc1 ZINC000049870118 369419258 /nfs/dbraw/zinc/41/92/58/369419258.db2.gz OOEHMUALODOKRR-UHFFFAOYSA-N 0 0 276.295 3.210 40 30 CGEBRN CCOc1c(Cl)cc(Br)cc1C#N ZINC000057332032 369534499 /nfs/dbraw/zinc/53/44/99/369534499.db2.gz VQLRKJWYPLDXJC-UHFFFAOYSA-N 0 0 260.518 3.373 40 30 CGEBRN CCOc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)c(O)c1 ZINC000100344916 370277184 /nfs/dbraw/zinc/27/71/84/370277184.db2.gz MRXGMFIUMCXPNH-MHWRWJLKSA-N 0 0 286.287 3.450 40 30 CGEBRN CCCC(Cl)=NOC(=O)Nc1ccc(C#N)cc1 ZINC000102130952 370299407 /nfs/dbraw/zinc/29/94/07/370299407.db2.gz XIFLOBOLYIZBKW-WJDWOHSUSA-N 0 0 265.700 3.459 40 30 CGEBRN C(=N/[C@H]1CCCC[C@H]1/N=C\c1ccccn1)\c1ccccn1 ZINC000104227908 370340723 /nfs/dbraw/zinc/34/07/23/370340723.db2.gz VYIMTYRAXWNXFU-JEYVERAZSA-N 0 0 292.386 3.326 40 30 CGEBRN CCOC(=O)c1sc(=Nc2ccc(C)c(C)c2)[nH]c1C ZINC000104282339 370342625 /nfs/dbraw/zinc/34/26/25/370342625.db2.gz BCBCFUMDROAYLO-SXXBIRCQSA-N 0 0 290.388 3.430 40 30 CGEBRN CC[C@H](C)n1nc(Cc2ccc(C)cc2)c(C#N)c1N ZINC000225833136 376327571 /nfs/dbraw/zinc/32/75/71/376327571.db2.gz LOBCJBMYVOFRMA-LBPRGKRZSA-N 0 0 268.364 3.207 40 30 CGEBRN CC(C)n1nc(OCc2cccc(Cl)c2)c(C#N)c1N ZINC000225831567 376327592 /nfs/dbraw/zinc/32/75/92/376327592.db2.gz SAQSZVKJUFZMKR-UHFFFAOYSA-N 0 0 290.754 3.150 40 30 CGEBRN Cc1ccc(COc2nn(C(C)(C)C)c(N)c2C#N)c(C)c1 ZINC000225835565 376329670 /nfs/dbraw/zinc/32/96/70/376329670.db2.gz GFOJQXHOHAQSMQ-UHFFFAOYSA-N 0 0 298.390 3.288 40 30 CGEBRN CC(C)(C)OC(=O)N1CC[C@]2(c3ccccc3F)O[C@@H]2C1 ZINC000242648767 376783216 /nfs/dbraw/zinc/78/32/16/376783216.db2.gz RGKFCUQAWRLCBN-CZUORRHYSA-N 0 0 293.338 3.061 40 30 CGEBRN COc1ccc(C=NN=Cc2ccc(OC)cc2)cc1 ZINC000254592494 377711093 /nfs/dbraw/zinc/71/10/93/377711093.db2.gz SVAKQZXLNBBOTG-UHFFFAOYSA-N 0 0 268.316 3.157 40 30 CGEBRN C=CCN(C(=O)NC(=S)c1cccnc1)c1ccccc1 ZINC000408730094 380021413 /nfs/dbraw/zinc/02/14/13/380021413.db2.gz FHPZXPYUJCRQEJ-UHFFFAOYSA-N 0 0 297.383 3.159 40 30 CGEBRN CC(C)N(/N=C/c1ccco1)c1ccc([N+](=O)[O-])cc1 ZINC000408891735 380022208 /nfs/dbraw/zinc/02/22/08/380022208.db2.gz CKBJZAAPQRHPKP-XNTDXEJSSA-N 0 0 273.292 3.437 40 30 CGEBRN Cc1ccc(C=NN2C(=S)N=NC2c2ccccc2)o1 ZINC000000439781 169640963 /nfs/dbraw/zinc/64/09/63/169640963.db2.gz AKVXYPCEAUXPPH-DHDCSXOGSA-N 0 0 284.344 3.017 40 30 CGEBRN CO/N=C/C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 ZINC000098001880 533117009 /nfs/dbraw/zinc/11/70/09/533117009.db2.gz TUUPCHTWVGJIHA-PQOPAYJDSA-N 0 0 298.386 3.082 40 30 CGEBRN CC(C)(C)c1ccc(OCn2cc(C#N)cn2)cc1 ZINC000062701646 256724637 /nfs/dbraw/zinc/72/46/37/256724637.db2.gz YXBNKEPRRAPWDS-UHFFFAOYSA-N 0 0 255.321 3.089 40 30 CGEBRN C#CCOc1ccccc1CNc1cccc([N+](=O)[O-])c1 ZINC000034990130 256797956 /nfs/dbraw/zinc/79/79/56/256797956.db2.gz FBPAAYZASMVESF-UHFFFAOYSA-N 0 0 282.299 3.219 40 30 CGEBRN CC(C)(Br)C(=O)/C=C/c1ccccc1 ZINC000001592433 169720969 /nfs/dbraw/zinc/72/09/69/169720969.db2.gz LYDXYGFVXNGODU-CMDGGOBGSA-N 0 0 253.139 3.442 40 30 CGEBRN CCCCn1c(C#N)cc(Br)c1CC ZINC000225305772 393012069 /nfs/dbraw/zinc/01/20/69/393012069.db2.gz TXFOCQFYGJCVLW-UHFFFAOYSA-N 0 0 255.159 3.485 40 30 CGEBRN Cc1cc(Cl)ccc1-c1ccc(C(=O)NO)o1 ZINC000226290152 393014271 /nfs/dbraw/zinc/01/42/71/393014271.db2.gz XLMBNZGXJCFZHP-UHFFFAOYSA-N 0 0 251.669 3.027 40 30 CGEBRN O=C(c1ccccc1)C1=CNC(=O)C[C@H]1c1ccccc1 ZINC000004267723 169950595 /nfs/dbraw/zinc/95/05/95/169950595.db2.gz SYYNSSJWGWMROG-HNNXBMFYSA-N 0 0 277.323 3.057 40 30 CGEBRN CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccccc1O ZINC000005070703 170063879 /nfs/dbraw/zinc/06/38/79/170063879.db2.gz KQCBWGOEINFAPB-ZDLGFXPLSA-N 0 0 266.304 3.105 40 30 CGEBRN C=CCNC(=O)/C=C/c1ccc(Cl)cc1Cl ZINC000005377271 170091115 /nfs/dbraw/zinc/09/11/15/170091115.db2.gz OGOOGUMAYDSYBD-GQCTYLIASA-N 0 0 256.132 3.309 40 30 CGEBRN Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccco3)S2)cc1 ZINC000005531898 170109210 /nfs/dbraw/zinc/10/92/10/170109210.db2.gz RMTRZFKBZZCZDN-LCYFTJDESA-N 0 0 284.340 3.480 40 30 CGEBRN CCOP(=O)(OCC)[C@@H](C#N)Cc1ccccc1 ZINC000005575960 170115243 /nfs/dbraw/zinc/11/52/43/170115243.db2.gz YJFAVIJLCJSTDK-CYBMUJFWSA-N 0 0 267.265 3.387 40 30 CGEBRN CCOP(=O)(OCC)[C@@H](C#N)Cc1ccccc1OC ZINC000005575962 170115527 /nfs/dbraw/zinc/11/55/27/170115527.db2.gz MLCRJDIDJRDATA-CYBMUJFWSA-N 0 0 297.291 3.396 40 30 CGEBRN CC(=O)N(CCc1ccccc1)[C@@H](C#N)c1ccccc1 ZINC000005602021 170118675 /nfs/dbraw/zinc/11/86/75/170118675.db2.gz NQROPWLHHQONIN-SFHVURJKSA-N 0 0 278.355 3.342 40 30 CGEBRN N#Cc1ccc(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1 ZINC000005635530 170122661 /nfs/dbraw/zinc/12/26/61/170122661.db2.gz XONWNJVZGXCPGB-UHFFFAOYSA-N 0 0 296.311 3.494 40 30 CGEBRN COc1cc(/C=C\C(=O)C(C)(C)C)cc(OC)c1OC ZINC000005810743 170142040 /nfs/dbraw/zinc/14/20/40/170142040.db2.gz JFUADQDIVYIHHG-FPLPWBNLSA-N 0 0 278.348 3.341 40 30 CGEBRN [O-]/N=C(/c1ccccc1)c1cc[n+](Cc2ccccc2)cc1 ZINC000006344341 170194418 /nfs/dbraw/zinc/19/44/18/170194418.db2.gz NBOGMCQNKADQPF-UHFFFAOYSA-O 0 0 289.358 3.249 40 30 CGEBRN N#CCc1ccc(NC(=S)NCCc2ccccc2)cc1 ZINC000007369103 170279614 /nfs/dbraw/zinc/27/96/14/170279614.db2.gz OEKBOLQMFJTGKB-UHFFFAOYSA-N 0 0 295.411 3.282 40 30 CGEBRN COc1ccccc1NC(=S)N/N=C/[C@@H]1CC=CCC1 ZINC000007983003 170311668 /nfs/dbraw/zinc/31/16/68/170311668.db2.gz OYNDXYDOJYHBIS-PILJQMSFSA-N 0 0 289.404 3.324 40 30 CGEBRN C=CCOc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000008554749 170340305 /nfs/dbraw/zinc/34/03/05/170340305.db2.gz SSRGDGGTKDDZEF-UHFFFAOYSA-N 0 0 298.298 3.412 40 30 CGEBRN CC1=NOC(=O)/C1=C\c1ccc(-c2ccccc2)o1 ZINC000016161085 170689174 /nfs/dbraw/zinc/68/91/74/170689174.db2.gz IWWQHOIKFFPVAC-LCYFTJDESA-N 0 0 253.257 3.263 40 30 CGEBRN C=CCNC(=O)[C@H](CC)Oc1ccc2ccccc2c1 ZINC000044849832 175265795 /nfs/dbraw/zinc/26/57/95/175265795.db2.gz FVUXLMWPXWWMDG-INIZCTEOSA-N 0 0 269.344 3.299 40 30 CGEBRN CCc1cc(NC(=O)c2cc(C(C)(C)C)on2)nc(C)n1 ZINC000330876640 264060941 /nfs/dbraw/zinc/06/09/41/264060941.db2.gz KATGICQICSQSSK-UHFFFAOYSA-N 0 0 288.351 3.269 40 30 CGEBRN Cc1cc(C)c(/N=C/c2nc(C#N)c(C#N)nc2C)c(C)c1 ZINC000004101030 280379760 /nfs/dbraw/zinc/37/97/60/280379760.db2.gz LIDMWDYIPYBHRJ-AWQFTUOYSA-N 0 0 289.342 3.204 40 30 CGEBRN O/N=C1/[C@H](Nc2cccc(Cl)c2)[C@@H]2CC[C@H]1C2 ZINC000005568720 295390122 /nfs/dbraw/zinc/39/01/22/295390122.db2.gz HPYZGMLEORBHTK-OMBIKFPVSA-N 0 0 250.729 3.381 40 30 CGEBRN COc1ccccc1[C@H]1CCCCC[C@@H]1OS(C)(=O)=O ZINC000001715745 295406183 /nfs/dbraw/zinc/40/61/83/295406183.db2.gz ADWCXNMCSDTNKD-HIFRSBDPSA-N 0 0 298.404 3.088 40 30 CGEBRN O=C1/C(=C\c2ccccc2)CNC/C1=C/c1ccccc1 ZINC000031794915 304619105 /nfs/dbraw/zinc/61/91/05/304619105.db2.gz KPVTZSGWKGUMLH-WHYMJUELSA-N 0 0 275.351 3.326 40 30 CGEBRN N#C[C@@H]1[C@@H]2c3ccccc3[C@@H](c3c(C=O)cccc32)[C@@H]1C#N ZINC000003055772 303164566 /nfs/dbraw/zinc/16/45/66/303164566.db2.gz HMFYKDUPZNZYQX-QFHJOOASSA-N 0 0 284.318 3.369 40 30 CGEBRN ON=Cc1cccn1-c1cccc(Br)c1 ZINC000409009211 230411327 /nfs/dbraw/zinc/41/13/27/230411327.db2.gz CABJBILZHOAOEL-UHFFFAOYSA-N 0 0 265.110 3.048 40 30 CGEBRN C=CCOc1ccc(C(=S)N2CCCCC2)cc1OC ZINC000006170138 344863719 /nfs/dbraw/zinc/86/37/19/344863719.db2.gz WCDALEAWYCNPAB-UHFFFAOYSA-N 0 0 291.416 3.421 40 30 CGEBRN COc1cccc(/C=N/NCc2ccc(Cl)cc2)c1 ZINC000010119026 344875784 /nfs/dbraw/zinc/87/57/84/344875784.db2.gz HQIDZFWWHSWVOV-WOJGMQOQSA-N 0 0 274.751 3.472 40 30 CGEBRN CCOP(=O)(C#CP(=O)(OCC)OCC)OCC ZINC000039259294 344958931 /nfs/dbraw/zinc/95/89/31/344958931.db2.gz YWEHVMWRXBROHK-UHFFFAOYSA-N 0 0 298.212 3.437 40 30 CGEBRN O=C(C=CNCc1ccc2c(c1)OCO2)c1ccc(F)cc1 ZINC000107640976 345934539 /nfs/dbraw/zinc/93/45/39/345934539.db2.gz INDXDAJXZOGATJ-BQYQJAHWSA-N 0 0 299.301 3.041 40 30 CGEBRN COc1ccc(CNC=C2CCCCCC2=O)cc1 ZINC000109018900 345940208 /nfs/dbraw/zinc/94/02/08/345940208.db2.gz CVBPMGHYPCCOSP-WYMLVPIESA-N 0 0 259.349 3.202 40 30 CGEBRN Cc1cc(/C=N\NC(=S)Nc2ccccc2)cc(C)c1O 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ZINC000017062354 368726794 /nfs/dbraw/zinc/72/67/94/368726794.db2.gz MKVXSMXZWFZBKO-IUYQLWOBSA-N 0 0 263.749 3.482 40 30 CGEBRN CCCC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000016889941 368721357 /nfs/dbraw/zinc/72/13/57/368721357.db2.gz WRPKOQRMGLEOOF-XYOKQWHBSA-N 0 0 266.257 3.091 40 30 CGEBRN Oc1ccc(Br)cc1/C=N/N=C\c1ccco1 ZINC000016919210 368722364 /nfs/dbraw/zinc/72/23/64/368722364.db2.gz GRIIXCQXBHLFGN-GOBHWCIESA-N 0 0 293.120 3.201 40 30 CGEBRN N#Cc1ccc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1 ZINC000013926275 368669442 /nfs/dbraw/zinc/66/94/42/368669442.db2.gz OBNXDPXNANQPSS-NVNXTCNLSA-N 0 0 292.269 3.042 40 30 CGEBRN C=CCn1cc(CN2CCn3cccc3[C@H]2C(C)C)c(C)n1 ZINC000019552331 368756495 /nfs/dbraw/zinc/75/64/95/368756495.db2.gz YBYQYNLDYGLDMI-GOSISDBHSA-N 0 0 298.434 3.392 40 30 CGEBRN COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000031658626 368916375 /nfs/dbraw/zinc/91/63/75/368916375.db2.gz DGJRRYXJIRLUID-GDNBJRDFSA-N 0 0 271.276 3.049 40 30 CGEBRN C=CCN1C(=O)/C(=C/c2cc(C)ccc2O)SC1=S 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CGEBRN COc1ccc(CN/N=C/c2ccc(C)cc2)cc1OC ZINC000020196000 171061020 /nfs/dbraw/zinc/06/10/20/171061020.db2.gz AXIPGDZYRCARRI-WOJGMQOQSA-N 0 0 284.359 3.136 40 30 CGEBRN N#Cc1cn(Cc2ccc(Cl)cc2Cl)nc1[N+](=O)[O-] ZINC000020435862 171201178 /nfs/dbraw/zinc/20/11/78/171201178.db2.gz BVHGSBKXDHBVNH-UHFFFAOYSA-N 0 0 297.101 3.018 40 30 CGEBRN CC(C)(C)OC(=O)N[C@@H](C#N)c1ccccc1Cl ZINC000035572210 172268157 /nfs/dbraw/zinc/26/81/57/172268157.db2.gz HAWLLRYDJOYVBH-NSHDSACASA-N 0 0 266.728 3.429 40 30 CGEBRN CCCCCCC/C=C\[C@H](O)C#CC#C[C@@H](O)CC ZINC000044387596 175170170 /nfs/dbraw/zinc/17/01/70/175170170.db2.gz CGMZKZLQZWZKJO-RCQSYPNMSA-N 0 0 262.393 3.042 40 30 biogenic,in-vitro CGEBRN COc1cccc(C(=O)n2cc(C#N)c3ccccc32)c1 ZINC000049870117 175502545 /nfs/dbraw/zinc/50/25/45/175502545.db2.gz UENFCINXZOGDKI-UHFFFAOYSA-N 0 0 276.295 3.210 40 30 CGEBRN CCc1cc(C)n(Cc2cccc(C(=O)OC)c2)c1C#N ZINC000078405296 177338678 /nfs/dbraw/zinc/33/86/78/177338678.db2.gz SMELXQLHHITVLU-UHFFFAOYSA-N 0 0 282.343 3.066 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260.224 3.190 40 30 CGEBRN Brc1ccc(CN=Nc2ccccn2)cc1 ZINC000034719046 368978101 /nfs/dbraw/zinc/97/81/01/368978101.db2.gz XQRNYCRKOMTZFY-DHDCSXOGSA-N 0 0 276.137 3.290 40 30 CGEBRN CC(N=Nc1ccccc1)[C@@H]1Cc2ccccc2C(=O)O1 ZINC000033480821 368965153 /nfs/dbraw/zinc/96/51/53/368965153.db2.gz XCIQJRYPEUYQCB-JIHKLPAASA-N 0 0 280.327 3.256 40 30 CGEBRN C=CCN1C(=O)SC(=CNc2cccc(C)c2)C1=O ZINC000036636235 369023736 /nfs/dbraw/zinc/02/37/36/369023736.db2.gz OXGQTBZSXOSAMR-XFXZXTDPSA-N 0 0 274.345 3.130 40 30 CGEBRN CC1=C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](C)CC1 ZINC000100356327 370277115 /nfs/dbraw/zinc/27/71/15/370277115.db2.gz MPCOEOHSCWFGBB-ZVNCQBAKSA-N 0 0 290.279 3.257 40 30 CGEBRN C=CCOC(=O)c1c(OC)ccc2ccc(OC)cc21 ZINC000216825504 376168326 /nfs/dbraw/zinc/16/83/26/376168326.db2.gz FBOQXBUIPDUASC-UHFFFAOYSA-N 0 0 272.300 3.200 40 30 CGEBRN CCCCc1nn(Cc2ccccc2Cl)c(N)c1C#N ZINC000225839192 376330091 /nfs/dbraw/zinc/33/00/91/376330091.db2.gz RYDPOAYJJUALGE-UHFFFAOYSA-N 0 0 288.782 3.381 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biogenic,in-vitro CGEBRN Cc1ccc(NN=C2c3cc(C)ccc3NC2=O)cc1 ZINC000059165674 278816636 /nfs/dbraw/zinc/81/66/36/278816636.db2.gz QLRCMMRCYNTUKT-UHFFFAOYSA-N 0 0 265.316 3.072 40 30 CGEBRN Cn1cccc1/C=C1\SC(=Nc2ccccc2)N(C)C1=O ZINC000409095308 279367608 /nfs/dbraw/zinc/36/76/08/279367608.db2.gz BUZPENZNJRZAIS-NRJQLOSLSA-N 0 0 297.383 3.259 40 30 CGEBRN N#Cc1ccccc1NC(=O)N1CCOC12CCCCC2 ZINC000003851514 279536658 /nfs/dbraw/zinc/53/66/58/279536658.db2.gz SIRWNYOUMDKFCI-UHFFFAOYSA-N 0 0 285.347 3.083 40 30 CGEBRN Cc1cc(C)c2c(N=Cc3ccccc3)[nH]nc2n1 ZINC000013208708 280401573 /nfs/dbraw/zinc/40/15/73/280401573.db2.gz XTYGAOKPTVLGAD-SXGWCWSVSA-N 0 0 250.305 3.325 40 30 CGEBRN Cc1nc2cc(C#N)c(C#N)cc2n1-c1ccccc1 ZINC000015080228 282048760 /nfs/dbraw/zinc/04/87/60/282048760.db2.gz AKEKSMYJPBFNSJ-UHFFFAOYSA-N 0 0 258.284 3.077 40 30 CGEBRN COc1ccc(/C=N\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104069912 295063512 /nfs/dbraw/zinc/06/35/12/295063512.db2.gz YZJSVLVRDFIMHX-GDNBJRDFSA-N 0 0 256.261 3.354 40 30 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CC(=O)OC1=C(CC(C)(C)C)C(=O)c2ccccc2C1=O ZINC000001674768 368430056 /nfs/dbraw/zinc/43/00/56/368430056.db2.gz BWXAYMFCRNQSTJ-UHFFFAOYSA-N 0 0 286.327 3.319 40 30 CGEBRN C#CCCCCCCCCCCC[C@H](O)C[C@H](O)CO ZINC000003979023 368526228 /nfs/dbraw/zinc/52/62/28/368526228.db2.gz OHLQBKZXSJYBMK-IRXDYDNUSA-N 0 0 284.440 3.015 40 30 endogenous,in-man CGEBRN CN(C(=O)Nc1ccccc1C#N)c1ccccc1 ZINC000003851509 368521419 /nfs/dbraw/zinc/52/14/19/368521419.db2.gz VZMKSELIHPFNLY-UHFFFAOYSA-N 0 0 251.289 3.227 40 30 CGEBRN Cc1ccc(/N=C2/c3cccc(C)c3NC2=O)cc1 ZINC000006533813 368566741 /nfs/dbraw/zinc/56/67/41/368566741.db2.gz LILYYYSAGRRUOV-UHFFFAOYSA-N 0 0 250.301 3.376 40 30 CGEBRN O=[N+]([O-])c1cccc(C=Nc2ccc3[nH]cnc3c2)c1 ZINC000013233720 368647770 /nfs/dbraw/zinc/64/77/70/368647770.db2.gz AXHXZUSQFRFQTG-OVCLIPMQSA-N 0 0 266.260 3.222 40 30 CGEBRN O=C1c2ccccc2CCC[C@@]12O[C@@H]2c1cccnc1 ZINC000013283812 368649511 /nfs/dbraw/zinc/64/95/11/368649511.db2.gz PHQUEWTVSXWPHM-IAGOWNOFSA-N 0 0 265.312 3.111 40 30 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/nfs/dbraw/zinc/24/73/71/170247371.db2.gz QUHHXDNVWZHORE-DNTJNYDQSA-N 0 0 290.248 3.418 40 30 CGEBRN C=CCn1c(=S)[nH]nc1CNc1cccc(Cl)c1 ZINC000008048455 170316391 /nfs/dbraw/zinc/31/63/91/170316391.db2.gz QCFWNENODUEBCF-UHFFFAOYSA-N 0 0 280.784 3.392 40 30 CGEBRN CC(/C=C\c1ccc(Cl)c(Cl)c1)=N/NC(N)=S ZINC000008655490 170344323 /nfs/dbraw/zinc/34/43/23/170344323.db2.gz QGNPTXJJOGCUFV-LYRYJLPUSA-N 0 0 288.203 3.216 40 30 CGEBRN N#Cc1ccccc1CO/N=C/c1ccccc1[N+](=O)[O-] ZINC000012619585 170500814 /nfs/dbraw/zinc/50/08/14/170500814.db2.gz LYMLWDWYXDAVTI-LICLKQGHSA-N 0 0 281.271 3.017 40 30 CGEBRN COc1ccccc1CN/N=C(\C)c1cccs1 ZINC000020762058 171272045 /nfs/dbraw/zinc/27/20/45/171272045.db2.gz SZWPHVYGCWKLCJ-LFIBNONCSA-N 0 0 260.362 3.271 40 30 CGEBRN COc1ccccc1CN/N=C(\C)c1ccccc1 ZINC000020762318 171272096 /nfs/dbraw/zinc/27/20/96/171272096.db2.gz PGXZMCSDMDVYBD-QGOAFFKASA-N 0 0 254.333 3.209 40 30 CGEBRN CC(=CN=Nc1ccc([N+](=O)[O-])cn1)Cc1ccccc1 ZINC000031342720 171636421 /nfs/dbraw/zinc/63/64/21/171636421.db2.gz QWRVHDRWRVWUEQ-ABYSCFCFSA-N 0 0 282.303 3.491 40 30 CGEBRN CCOc1ccc(Nc2ccc(C#N)cc2N)cc1 ZINC000035674466 172345400 /nfs/dbraw/zinc/34/54/00/172345400.db2.gz KORUUPCUZWEQBR-UHFFFAOYSA-N 0 0 253.305 3.283 40 30 CGEBRN Cc1nc(NC(=O)c2ccc(F)cc2C#N)ccc1Cl ZINC000010119515 260039357 /nfs/dbraw/zinc/03/93/57/260039357.db2.gz UFIYPNMRDUCTPO-UHFFFAOYSA-N 0 0 289.697 3.307 40 30 CGEBRN CC(Nc1cccc(Cl)c1)=C1C(=O)C=C(C)OC1=O ZINC000103117528 275730565 /nfs/dbraw/zinc/73/05/65/275730565.db2.gz IYZVOUCJWLJXEN-WPBJZHHJSA-N 0 0 277.707 3.078 40 30 CGEBRN CC(=O)C1C(=O)OC(C)=C[C@]12Nc1cc(Cl)ccc1O2 ZINC000100490035 275754802 /nfs/dbraw/zinc/75/48/02/275754802.db2.gz PAYMEGDAJMOEKT-CQSZACIVSA-N 0 0 293.706 3.133 40 30 CGEBRN CC1=C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](C)CC1 ZINC000100356333 275917671 /nfs/dbraw/zinc/91/76/71/275917671.db2.gz MPCOEOHSCWFGBB-BFBVWJMCSA-N 0 0 290.279 3.257 40 30 CGEBRN N#C[C@@H]1CC(c2ccccc2)=NN1c1ccccc1[N+](=O)[O-] ZINC000004903606 294814976 /nfs/dbraw/zinc/81/49/76/294814976.db2.gz BSBGEIYFQDWBOM-ZDUSSCGKSA-N 0 0 292.298 3.101 40 30 CGEBRN N#Cc1cccc(Br)c1Br ZINC000021997964 294954256 /nfs/dbraw/zinc/95/42/56/294954256.db2.gz IAQRNDXVYOQXLS-UHFFFAOYSA-N 0 0 260.916 3.083 40 30 CGEBRN CCCCCCCCNC(=O)C(=O)Nc1cccc(C)c1 ZINC000111499884 528129041 /nfs/dbraw/zinc/12/90/41/528129041.db2.gz ZLVPQGOFRNWPSR-UHFFFAOYSA-N 0 0 290.407 3.410 40 30 CGEBRN CCOC(=O)CCC(=O)/C=C/C=C/c1ccccc1 ZINC000004266295 528682681 /nfs/dbraw/zinc/68/26/81/528682681.db2.gz NOOLYFXLGWXOAG-JMQWPVDRSA-N 0 0 258.317 3.168 40 30 CGEBRN CCOc1cc(CN=Nc2nc(C)cs2)ccc1O ZINC000005712207 344863042 /nfs/dbraw/zinc/86/30/42/344863042.db2.gz XGRGMCRUWHUWKR-VGOFMYFVSA-N 0 0 277.349 3.002 40 30 CGEBRN Cc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000007155121 344866892 /nfs/dbraw/zinc/86/68/92/344866892.db2.gz GTNZEBKJUBZXHD-UHFFFAOYSA-N 0 0 293.278 3.366 40 30 CGEBRN Fc1c(F)c(N(F)F)c(F)c(N(F)F)c1F ZINC000100269975 345911172 /nfs/dbraw/zinc/91/11/72/345911172.db2.gz CESJDDRRYPMKGE-UHFFFAOYSA-N 0 0 252.064 3.394 40 30 CGEBRN CC(=CC(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 ZINC000107635071 345934817 /nfs/dbraw/zinc/93/48/17/345934817.db2.gz DONUWUCLDDBWIA-UKTHLTGXSA-N 0 0 295.338 3.292 40 30 CGEBRN Cc1ccc(C(=O)C=CNCc2ccc3c(c2)OCO3)cc1 ZINC000109094573 345940168 /nfs/dbraw/zinc/94/01/68/345940168.db2.gz CWDLLLDAYLCHGK-CMDGGOBGSA-N 0 0 295.338 3.210 40 30 CGEBRN CCCCCCC/C=C\[C@@H](O)C#CC#C[C@H](O)CC ZINC000142444761 346111203 /nfs/dbraw/zinc/11/12/03/346111203.db2.gz CGMZKZLQZWZKJO-QYRJGMMTSA-N 0 0 262.393 3.042 40 30 biogenic,in-vitro CGEBRN C=CCOc1cccc(NC(=O)Cc2ccc(N)cc2)c1 ZINC000152929931 188053230 /nfs/dbraw/zinc/05/32/30/188053230.db2.gz SMGVBDXGJCOJAE-UHFFFAOYSA-N 0 0 282.343 3.015 40 30 CGEBRN N#Cc1c(NC(=O)c2cccs2)cn2ccccc12 ZINC000032603979 283080993 /nfs/dbraw/zinc/08/09/93/283080993.db2.gz DLZSIYVHFZHYSD-UHFFFAOYSA-N 0 0 267.313 3.125 40 30 CGEBRN CC1(C)O[C@H]1COc1c2occc2cc2ccc(=O)oc21 ZINC000000518798 368382477 /nfs/dbraw/zinc/38/24/77/368382477.db2.gz CTJZWFCPUDPLME-NSHDSACASA-N 0 0 286.283 3.095 40 30 biogenic,in-vitro CGEBRN COc1ccc2c(c1)CC[C@H]1C[C@@H]3C[C@]21C=CC3=O ZINC000001623884 368425526 /nfs/dbraw/zinc/42/55/26/368425526.db2.gz HRAZJQXLQHNKKI-IGCXYCKISA-N 0 0 254.329 3.044 40 30 CGEBRN O=C(Nc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F ZINC000001597219 368422025 /nfs/dbraw/zinc/42/20/25/368422025.db2.gz AFGARRAOIQHNDW-UHFFFAOYSA-N 0 0 289.150 3.458 40 30 in-vitro CGEBRN Cc1ccccc1NC(=O)C(=O)[C@@H](C#N)c1ccccc1C ZINC000001624659 368424735 /nfs/dbraw/zinc/42/47/35/368424735.db2.gz IAZIHVVQHJXLFB-HNNXBMFYSA-N 0 0 292.338 3.118 40 30 CGEBRN COc1cccc2c1O/C(=C/c1ccc(O)c(OC)c1)C2=O ZINC000001676033 368430213 /nfs/dbraw/zinc/43/02/13/368430213.db2.gz YOCXMJWCELPPMX-OQLLNIDSSA-N 0 0 298.294 3.026 40 30 CGEBRN Oc1ccc(Br)cc1/C=N/N=C/c1ccco1 ZINC000001709331 368434722 /nfs/dbraw/zinc/43/47/22/368434722.db2.gz GRIIXCQXBHLFGN-IROCBMIISA-N 0 0 293.120 3.201 40 30 CGEBRN CCc1c([C@@H]2C=CC(=O)CC2)ccc2c1CCC(=O)C2 ZINC000004743087 368558369 /nfs/dbraw/zinc/55/83/69/368558369.db2.gz ZFOJVQKKRHAQLM-GFCCVEGCSA-N 0 0 268.356 3.310 40 30 CGEBRN c1ccc(NN=C2c3ccccc3-c3nnsc32)cc1 ZINC000004265393 368539770 /nfs/dbraw/zinc/53/97/70/368539770.db2.gz ZAAZFLZVIHSUBG-GHRIWEEISA-N 0 0 278.340 3.383 40 30 CGEBRN O=C1c2ccccc2CCC[C@]12O[C@@H]2c1cccnc1 ZINC000013283813 368649110 /nfs/dbraw/zinc/64/91/10/368649110.db2.gz PHQUEWTVSXWPHM-SJORKVTESA-N 0 0 265.312 3.111 40 30 CGEBRN CC1=CC(=O)C(C(C)C)=C/C1=N\C(=O)c1ccccc1 ZINC000016779810 368721283 /nfs/dbraw/zinc/72/12/83/368721283.db2.gz CCCAOYSXOBYVKM-OBGWFSINSA-N 0 0 267.328 3.379 40 30 CGEBRN C/C(=N\NC(=S)Nc1ccc(C)cc1)c1ccccn1 ZINC000016958641 368723941 /nfs/dbraw/zinc/72/39/41/368723941.db2.gz ZKSCCNZKLCCYNG-LDADJPATSA-N 0 0 284.388 3.101 40 30 CGEBRN CC(C=Cc1ccccc1Cl)=NC(=S)NC(N)=S ZINC000017314144 368730631 /nfs/dbraw/zinc/73/06/31/368730631.db2.gz SQDVUMGAGJLCFO-FTLCMBAGSA-N 0 0 297.836 3.344 40 30 CGEBRN C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(C)=O)[C@@H]12 ZINC000030726924 368905649 /nfs/dbraw/zinc/90/56/49/368905649.db2.gz UPNVKIZABMRHNR-PWCAFIOLSA-N 0 0 290.359 3.092 40 30 biogenic,in-vitro CGEBRN CN(C)c1ccc(C=[NH+][N-]c2ccccn2)c(Cl)c1 ZINC000031667588 368916429 /nfs/dbraw/zinc/91/64/29/368916429.db2.gz IFUHPWNLPWZCJD-YVLHZVERSA-N 0 0 274.755 3.247 40 30 CGEBRN C=C(C)[C@@H]1CC[C@](C)(O)[C@@H](OC(=O)c2ccccc2)C1 ZINC000031165982 368912528 /nfs/dbraw/zinc/91/25/28/368912528.db2.gz KGTUUJMNKKRNKR-VYDXJSESSA-N 0 0 274.360 3.339 40 30 biogenic,in-vitro CGEBRN CC(C)Oc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1 ZINC000225874998 189766747 /nfs/dbraw/zinc/76/67/47/189766747.db2.gz OHAAWZIXVKDCEW-UHFFFAOYSA-N 0 0 289.766 3.431 40 30 CGEBRN C#CCOC(=O)/C=C/c1ccc(OCc2ccccc2)cc1 ZINC000058824276 369575490 /nfs/dbraw/zinc/57/54/90/369575490.db2.gz ADQHULUNGKYNSE-JLHYYAGUSA-N 0 0 292.334 3.455 40 30 CGEBRN Oc1ccccc1/C=N\CCC/N=C\c1ccccc1O ZINC000100007106 370269208 /nfs/dbraw/zinc/26/92/08/370269208.db2.gz KLDZYURQCUYZBL-BKHHGCLFSA-N 0 0 282.343 3.026 40 30 CGEBRN CCc1ccc2c(c1)N[C@@]1(C=C(C)OC(=O)C1C(C)=O)O2 ZINC000100489953 370280071 /nfs/dbraw/zinc/28/00/71/370280071.db2.gz BDQDBHWALQJVPA-INIZCTEOSA-N 0 0 287.315 3.042 40 30 CGEBRN COc1ccc2[nH]cc(CC/N=C/c3ccco3)c2c1 ZINC000101771690 370295125 /nfs/dbraw/zinc/29/51/25/370295125.db2.gz UBVQQCNAENPBPA-GZTJUZNOSA-N 0 0 268.316 3.431 40 30 CGEBRN CCCCCCCCC[C@@H]1CO[C@H](NC(=O)OC)O1 ZINC000103599395 370331729 /nfs/dbraw/zinc/33/17/29/370331729.db2.gz SXUFKOKRMISASY-OCCSQVGLSA-N 0 0 273.373 3.182 40 30 CGEBRN C(=N/[C@H]1CCCC[C@H]1/N=C\c1ccc[nH]1)\c1ccc[nH]1 ZINC000104227925 370340553 /nfs/dbraw/zinc/34/05/53/370340553.db2.gz WTLWSXYTKRRXRH-MENGXNDJSA-N 0 0 268.364 3.192 40 30 CGEBRN CN(C)c1ccc(C(=O)C=C2NC=Nc3ccccc32)cc1 ZINC000104243397 370341931 /nfs/dbraw/zinc/34/19/31/370341931.db2.gz LXQOHCOAIBZXEA-GZTJUZNOSA-N 0 0 291.354 3.430 40 30 CGEBRN C#CCOC(=O)c1cc(-c2ccccn2)nc2ccccc21 ZINC000216940115 376170020 /nfs/dbraw/zinc/17/00/20/376170020.db2.gz ROQRJDWTRCHJGO-UHFFFAOYSA-N 0 0 288.306 3.087 40 30 CGEBRN C=CCNC(=S)Nc1ncc(Cl)c(C)c1Cl ZINC000223918678 376267836 /nfs/dbraw/zinc/26/78/36/376267836.db2.gz IVMAIYBWGHKXCS-UHFFFAOYSA-N 0 0 276.192 3.169 40 30 CGEBRN CC[C@@H](C)n1nc(Cc2ccccc2F)c(C#N)c1N ZINC000225833162 376328334 /nfs/dbraw/zinc/32/83/34/376328334.db2.gz RMVVMHYKDLECGS-SNVBAGLBSA-N 0 0 272.327 3.038 40 30 CGEBRN N#Cc1cc(N)c(N2CCCCC2)n1Cc1ccc(F)cc1 ZINC000225865483 376331207 /nfs/dbraw/zinc/33/12/07/376331207.db2.gz JMWLBVVZNSAZDF-UHFFFAOYSA-N 0 0 298.365 3.120 40 30 CGEBRN CN(C)c1ccc(C=Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000254868125 377715064 /nfs/dbraw/zinc/71/50/64/377715064.db2.gz RLDPRVKBHPQKIK-UHFFFAOYSA-N 0 0 269.304 3.411 40 30 CGEBRN CCCCCN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000254862502 377715381 /nfs/dbraw/zinc/71/53/81/377715381.db2.gz XGVOZGLOQUHZBZ-UHFFFAOYSA-N 0 0 266.257 3.091 40 30 CGEBRN CCn1c2ccccc2[nH]c1=NN=Cc1ccc([N+](=O)[O-])o1 ZINC000408692857 380019364 /nfs/dbraw/zinc/01/93/64/380019364.db2.gz WZSLVXBSDPGIPJ-OQLLNIDSSA-N 0 0 299.290 3.003 40 30 CGEBRN O=S(=O)(OC12CC3CC(CC(C3)C1)C2)c1ccccc1 ZINC000408731486 380021256 /nfs/dbraw/zinc/02/12/56/380021256.db2.gz KZENKQFYCAUKOS-UHFFFAOYSA-N 0 0 292.400 3.361 40 30 CGEBRN Cc1cc(/C=N\n2cnnc2)c(C)n1-c1ccc(C)c(C)c1 ZINC000409007345 380024040 /nfs/dbraw/zinc/02/40/40/380024040.db2.gz NYSQMMJXGFUMBX-UKWGHVSLSA-N 0 0 293.374 3.185 40 30 CGEBRN O=[N+]([O-])c1cccnc1N=NCc1c(F)cccc1Cl ZINC000409068646 380026468 /nfs/dbraw/zinc/02/64/68/380026468.db2.gz UPUGUZRXLLRFSG-FRKPEAEDSA-N 0 0 294.673 3.228 40 30 CGEBRN CCOc1ccc(-n2c(C)cc(C=NO)c2C)cc1 ZINC000409183387 380027778 /nfs/dbraw/zinc/02/77/78/380027778.db2.gz BQWYGJAVWDQPFV-UHFFFAOYSA-N 0 0 258.321 3.301 40 30 CGEBRN Cc1ccc(C)c2nc(N3CCCC3)c(C#N)cc12 ZINC000001360204 169696740 /nfs/dbraw/zinc/69/67/40/169696740.db2.gz LLSUIXKMOQBNQY-UHFFFAOYSA-N 0 0 251.333 3.324 40 30 CGEBRN CCOc1ccccc1/C=N/NCc1ccccc1OC ZINC000020761193 391939490 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/nfs/dbraw/zinc/72/00/10/169720010.db2.gz AGTPVWJOOJSSTR-UHFFFAOYSA-N 0 0 259.346 3.145 40 30 CGEBRN Cc1ccc(-c2nn3c(nc(C)cc3C)c2C#N)cc1 ZINC000000478873 391910122 /nfs/dbraw/zinc/91/01/22/391910122.db2.gz KEVWBKJHKHFQME-UHFFFAOYSA-N 0 0 262.316 3.193 40 30 CGEBRN N#CCCCOc1cc(F)cc(Br)c1 ZINC000084192574 397640990 /nfs/dbraw/zinc/64/09/90/397640990.db2.gz GVMHTZKJMRXGNZ-UHFFFAOYSA-N 0 0 258.090 3.271 40 30 CGEBRN N#Cc1ccc(OCCCOc2ccccc2)cc1 ZINC000001750888 169754684 /nfs/dbraw/zinc/75/46/84/169754684.db2.gz SCDIVQQIJXIFKD-UHFFFAOYSA-N 0 0 253.301 3.406 40 30 CGEBRN COc1cc2ccc(/C(C)=N\OC(C)=O)cc2cc1OC ZINC000005103514 170066493 /nfs/dbraw/zinc/06/64/93/170066493.db2.gz RSSSRJQHWMETGQ-YVLHZVERSA-N 0 0 287.315 3.144 40 30 CGEBRN C/C(=N\Cc1ccco1)c1cc2ccccc2oc1=O ZINC000005369873 170090226 /nfs/dbraw/zinc/09/02/26/170090226.db2.gz VEFGLAPYDATDDN-GZTJUZNOSA-N 0 0 267.284 3.395 40 30 CGEBRN S=C1N=C(c2ccccc2)CN1N=Cc1ccco1 ZINC000006211001 170182858 /nfs/dbraw/zinc/18/28/58/170182858.db2.gz WJLHECYEIGHWDM-OQLLNIDSSA-N 0 0 269.329 3.314 40 30 CGEBRN C=CCOc1ccc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000006856077 170249423 /nfs/dbraw/zinc/24/94/23/170249423.db2.gz LBICLEFGIWMLLD-UHFFFAOYSA-N 0 0 297.354 3.239 40 30 CGEBRN Cc1ccccc1CNc1ccc([N+](=O)[O-])cc1C#N ZINC000007272171 170275110 /nfs/dbraw/zinc/27/51/10/170275110.db2.gz QQUNDRABMVJWDE-UHFFFAOYSA-N 0 0 267.288 3.387 40 30 CGEBRN CN(/N=C\c1ccccc1O)c1ccc2ccccc2n1 ZINC000007996476 170312945 /nfs/dbraw/zinc/31/29/45/170312945.db2.gz CFYWZXMOVDVVDV-PDGQHHTCSA-N 0 0 277.327 3.411 40 30 in-vitro CGEBRN C#CCOc1ccc(/C=N/c2ccc(OC)cc2)cc1OC ZINC000008116572 170319849 /nfs/dbraw/zinc/31/98/49/170319849.db2.gz WBSKGQSJZNJGPD-CPNJWEJPSA-N 0 0 295.338 3.466 40 30 CGEBRN CN(C)c1ccc(/C=N\N=C/c2ccc(N(C)C)cc2)cc1 ZINC000013110591 170531728 /nfs/dbraw/zinc/53/17/28/170531728.db2.gz UPHRISURECPMEH-AXPXABNXSA-N 0 0 294.402 3.272 40 30 CGEBRN N#Cc1cc(N)ccc1NCc1ccc(Cl)cc1 ZINC000020134976 171022786 /nfs/dbraw/zinc/02/27/86/171022786.db2.gz UYGBVISAJZUXQL-UHFFFAOYSA-N 0 0 257.724 3.406 40 30 CGEBRN COc1ccc(NC(=O)C2(C#N)CCCCC2)cc1OC ZINC000044385291 175169613 /nfs/dbraw/zinc/16/96/13/175169613.db2.gz KCJWBLPTNPESKX-UHFFFAOYSA-N 0 0 288.347 3.116 40 30 CGEBRN CCCCCCC/C=C\[C@H](O)C#CC#C[C@H](O)CC ZINC000070455387 175940324 /nfs/dbraw/zinc/94/03/24/175940324.db2.gz CGMZKZLQZWZKJO-YWALDVPYSA-N 0 0 262.393 3.042 40 30 biogenic,in-vitro CGEBRN CCc1cc(C)n(Cc2ccc(C(=O)OC)cc2)c1C#N ZINC000078405285 177338442 /nfs/dbraw/zinc/33/84/42/177338442.db2.gz NVJUALDDPYUGES-UHFFFAOYSA-N 0 0 282.343 3.066 40 30 CGEBRN Cc1ccc(C=NN2C(=S)N=NC2c2ccc(C)cc2)o1 ZINC000253616992 264336920 /nfs/dbraw/zinc/33/69/20/264336920.db2.gz NWRCGGPGEWHCSF-UHFFFAOYSA-N 0 0 298.371 3.326 40 30 CGEBRN C(=N\c1cccnc1)\c1ccc(N2CCCC2)cc1 ZINC000408859950 275389354 /nfs/dbraw/zinc/38/93/54/275389354.db2.gz WADWJCURGVFFPU-PDGQHHTCSA-N 0 0 251.333 3.432 40 30 CGEBRN COc1ccc(NC(C)=C2C(=O)c3ccccc3C2=O)cc1 ZINC000103048324 277869170 /nfs/dbraw/zinc/86/91/70/277869170.db2.gz VYZZPCGEFWRJMT-YBFXNURJSA-N 0 0 293.322 3.483 40 30 CGEBRN CC/C(=C\C(F)(F)C(F)(F)C(F)(F)F)[N+](=O)[O-] ZINC000008649203 278162603 /nfs/dbraw/zinc/16/26/03/278162603.db2.gz LAUSIHIXQCNLQG-ONEGZZNKSA-N 0 0 269.116 3.390 40 30 CGEBRN CO[C@H](C)CC(=O)C1=C(C)[C@@H](OC(C)=O)CCC1(C)C ZINC000022047533 294213448 /nfs/dbraw/zinc/21/34/48/294213448.db2.gz DXMNIZXYQAHBFF-YGRLFVJLSA-N 0 0 282.380 3.049 40 30 in-vitro CGEBRN N#C[C@H]1CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12 ZINC000001578987 294838003 /nfs/dbraw/zinc/83/80/03/294838003.db2.gz SHEHFQCVHOFXCS-LBWKMTJJSA-N 0 0 276.295 3.196 40 30 CGEBRN O=C(/C=C\c1ccc(O)cc1)/C=C\c1ccc(O)cc1 ZINC000013378222 295403657 /nfs/dbraw/zinc/40/36/57/295403657.db2.gz FTEGUKWEUQPKIS-CBIKUMSCSA-N 0 0 266.296 3.394 40 30 CGEBRN COc1ccc(C#Cc2ccc(O)c(Cl)c2)cc1 ZINC000077028779 326923398 /nfs/dbraw/zinc/92/33/98/326923398.db2.gz ALINFICHFTXGRN-UHFFFAOYSA-N 0 0 258.704 3.454 40 30 CGEBRN CCCCCCCCNC(=O)C(=O)N[C@@H]1CCCC[C@H]1C ZINC000408710100 528128914 /nfs/dbraw/zinc/12/89/14/528128914.db2.gz OPOQUTVKMOPVGY-HUUCEWRRSA-N 0 0 296.455 3.158 40 30 CGEBRN CCCCCc1nnc(N[C@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)s1 ZINC000100950471 528286448 /nfs/dbraw/zinc/28/64/48/528286448.db2.gz SCSMHRULPPGBNQ-OIKKJQTESA-N 0 0 294.424 3.311 40 30 CGEBRN C(=N/c1ccc(N2CCOCC2)cc1)\c1cccs1 ZINC000000572173 344855769 /nfs/dbraw/zinc/85/57/69/344855769.db2.gz CZHQXKKSISLQEW-FOWTUZBSSA-N 0 0 272.373 3.335 40 30 CGEBRN COc1cc(C)c(C=NNc2ccccc2)cc1OC ZINC000006280529 344865013 /nfs/dbraw/zinc/86/50/13/344865013.db2.gz GIFZERVZEWLWPF-GZTJUZNOSA-N 0 0 270.332 3.458 40 30 CGEBRN N#Cc1c(Cl)nccc1-c1cncc(Br)c1 ZINC000256049592 346399006 /nfs/dbraw/zinc/39/90/06/346399006.db2.gz AORWHQKQLWLJCQ-UHFFFAOYSA-N 0 0 294.539 3.431 40 30 CGEBRN N#Cc1c(N)onc1-c1cccc(Cl)c1Cl ZINC000226099556 283078559 /nfs/dbraw/zinc/07/85/59/283078559.db2.gz SFXNOZVXNUVMSK-UHFFFAOYSA-N 0 0 254.076 3.102 40 30 CGEBRN N#Cc1cc(-n2cccc2)ccc1N1CCCCC1 ZINC000226279987 283086234 /nfs/dbraw/zinc/08/62/34/283086234.db2.gz PDGZRHGHJJXXJP-UHFFFAOYSA-N 0 0 251.333 3.339 40 30 CGEBRN N#Cc1ccc(C(=O)c2c[nH]c3ccc(F)cc23)cc1 ZINC000199781428 189683822 /nfs/dbraw/zinc/68/38/22/189683822.db2.gz TZGIHFDYCMCLCY-UHFFFAOYSA-N 0 0 264.259 3.410 40 30 CGEBRN CCOc1ccccc1C(=O)O/N=C(\C)c1ccncc1 ZINC000000138541 368300045 /nfs/dbraw/zinc/30/00/45/368300045.db2.gz YZSJTTGVOAGKSB-LDADJPATSA-N 0 0 284.315 3.061 40 30 CGEBRN CN(C)/C(=C/C(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000001671662 368428659 /nfs/dbraw/zinc/42/86/59/368428659.db2.gz UNPUEIGMEJWNQU-DTQAZKPQSA-N 0 0 279.339 3.198 40 30 CGEBRN CCOP(=O)(OCC)O/N=C(\C#N)c1ccccc1 ZINC000001719933 368435584 /nfs/dbraw/zinc/43/55/84/368435584.db2.gz LSUIQEGRPQBHDW-WYMLVPIESA-N 0 0 282.236 3.112 40 30 CGEBRN CCOP(=O)(OCC)[C@H](C#N)Cc1ccc(OC)cc1 ZINC000001720898 368436108 /nfs/dbraw/zinc/43/61/08/368436108.db2.gz WNHLGLYPKOVKGB-AWEZNQCLSA-N 0 0 297.291 3.396 40 30 CGEBRN CN(C1=CC(=O)c2ccccc2C1=O)C1CCCCC1 ZINC000001756520 368437722 /nfs/dbraw/zinc/43/77/22/368437722.db2.gz KMCKFAFKNVVBJI-UHFFFAOYSA-N 0 0 269.344 3.214 40 30 CGEBRN Cc1nc(N=NCc2ccc(C#N)cc2)sc1C ZINC000004591814 368551123 /nfs/dbraw/zinc/55/11/23/368551123.db2.gz BLVJAISTDZZTLV-OVCLIPMQSA-N 0 0 256.334 3.078 40 30 CGEBRN COc1ccc(/C=C2\C(=O)ON=C2c2ccc(F)cc2)cc1 ZINC000012420244 368612746 /nfs/dbraw/zinc/61/27/46/368612746.db2.gz YHUSWRGKRSDBMU-GDNBJRDFSA-N 0 0 297.285 3.179 40 30 CGEBRN Cc1ccnc(S/C=C/C(=O)c2ccc(F)cc2)n1 ZINC000016363113 368710998 /nfs/dbraw/zinc/71/09/98/368710998.db2.gz NUFDDPNQAZKABY-VQHVLOKHSA-N 0 0 274.320 3.413 40 30 CGEBRN Oc1ccccc1/C=N/N=C/c1cc(Cl)ccc1O ZINC000016919719 368722106 /nfs/dbraw/zinc/72/21/06/368722106.db2.gz UZSNVMBNTIYVJG-GONBZBRSSA-N 0 0 274.707 3.204 40 30 CGEBRN CCOc1ccc(/N=C/c2ccc(NC(C)=O)cc2)c(O)c1 ZINC000016926660 368722525 /nfs/dbraw/zinc/72/25/25/368722525.db2.gz OUFAIQIZLIEULE-WOJGMQOQSA-N 0 0 298.342 3.500 40 30 CGEBRN C/C(CC(C)(C)C)=N\NS(=O)(=O)c1ccc(C)cc1 ZINC000016951647 368722680 /nfs/dbraw/zinc/72/26/80/368722680.db2.gz PXHXQPXNFKGHIV-NTCAYCPXSA-N 0 0 282.409 3.085 40 30 CGEBRN O=C(C=Cc1ccccc1)c1cnc2ccccc2c1O ZINC000017002353 368725011 /nfs/dbraw/zinc/72/50/11/368725011.db2.gz DCVGTFPDLUPFRQ-ZHACJKMWSA-N 0 0 275.307 3.424 40 30 CGEBRN CCOc1ccc(/N=C/c2ccc(O)cc2)c(O)c1 ZINC000018068164 368738009 /nfs/dbraw/zinc/73/80/09/368738009.db2.gz ICJRXGTWAJBJEL-MHWRWJLKSA-N 0 0 257.289 3.247 40 30 CGEBRN COc1ccc(C(=O)/C=C/c2ccc(OC)cc2O)cc1 ZINC000017381068 368733335 /nfs/dbraw/zinc/73/33/35/368733335.db2.gz MAWLQXMNFZTBAY-UXBLZVDNSA-N 0 0 284.311 3.306 40 30 biogenic CGEBRN C=CCc1cc(C(=O)NCc2ccc(F)cc2)ccc1OC ZINC000019933647 368786952 /nfs/dbraw/zinc/78/69/52/368786952.db2.gz UREAKYDVPNYFEB-UHFFFAOYSA-N 0 0 299.345 3.493 40 30 CGEBRN COc1cc2ccc([C@H](C)NCC#N)cc2cc1OC ZINC000031947565 368920591 /nfs/dbraw/zinc/92/05/91/368920591.db2.gz ZQVCEOVTNDOCPP-NSHDSACASA-N 0 0 270.332 3.031 40 30 in-vitro CGEBRN COc1ccc(/C=C\C(=O)c2cccc(O)c2)cc1OC ZINC000033373385 368964055 /nfs/dbraw/zinc/96/40/55/368964055.db2.gz INUGQAHOPUVTAQ-VURMDHGXSA-N 0 0 284.311 3.306 40 30 CGEBRN CCSc1nc(N)c(C#N)c(C2CCCCC2)n1 ZINC000225894778 189767667 /nfs/dbraw/zinc/76/76/67/189767667.db2.gz QXAQOWQGRFHRRK-UHFFFAOYSA-N 0 0 262.382 3.090 40 30 CGEBRN N#CCc1ccc(NC(=O)C2(c3ccccc3)CC2)cc1 ZINC000058181338 369557132 /nfs/dbraw/zinc/55/71/32/369557132.db2.gz VXRKDZIOQXGCAB-UHFFFAOYSA-N 0 0 276.339 3.423 40 30 CGEBRN C=CCOC(=O)c1ccc2oc(-c3cccnc3)nc2c1 ZINC000073634094 369863398 /nfs/dbraw/zinc/86/33/98/369863398.db2.gz HSBCHZORCBKGMA-UHFFFAOYSA-N 0 0 280.283 3.233 40 30 CGEBRN CC(C)[C@@H]1CC(=O)C=CN1C(=O)OCc1ccccc1 ZINC000089228907 370039709 /nfs/dbraw/zinc/03/97/09/370039709.db2.gz BSLWZNQANNVSBF-HNNXBMFYSA-N 0 0 273.332 3.136 40 30 CGEBRN O=C1OCCCC1=NNc1ccc(Cl)c(Cl)c1 ZINC000095101066 370176030 /nfs/dbraw/zinc/17/60/30/370176030.db2.gz UZCYQYBAGZDBON-GDNBJRDFSA-N 0 0 273.119 3.098 40 30 CGEBRN C=CCN1CCN(Cc2ccc(F)cc2)Cc2cccnc21 ZINC000096060952 370203414 /nfs/dbraw/zinc/20/34/14/370203414.db2.gz KUBYXEOMUWEYJM-UHFFFAOYSA-N 0 0 297.377 3.229 40 30 CGEBRN CC(=O)C1C(=O)OC(C)=C[C@@]12Nc1cc(Cl)ccc1O2 ZINC000100490040 370279608 /nfs/dbraw/zinc/27/96/08/370279608.db2.gz PAYMEGDAJMOEKT-AWEZNQCLSA-N 0 0 293.706 3.133 40 30 CGEBRN NC(=CC(=O)c1ccc(Br)cc1)C(F)(F)F ZINC000101654736 370294197 /nfs/dbraw/zinc/29/41/97/370294197.db2.gz HHZZBBNZNULOIU-UITAMQMPSA-N 0 0 294.070 3.037 40 30 CGEBRN C=CCNC(=O)CSCc1ccc(Cl)cc1F ZINC000187957216 375126256 /nfs/dbraw/zinc/12/62/56/375126256.db2.gz NXPOQIMRAGKMRM-UHFFFAOYSA-N 0 0 273.760 3.015 40 30 CGEBRN C=CCN(c1cccc(C)c1)S(=O)(=O)c1cccs1 ZINC000225119863 376295108 /nfs/dbraw/zinc/29/51/08/376295108.db2.gz DEJVLELFBPBRDB-UHFFFAOYSA-N 0 0 293.413 3.438 40 30 CGEBRN COc1ccc(C/N=C\c2cc(C)n(C)c2C)cc1 ZINC000408786792 380022799 /nfs/dbraw/zinc/02/27/99/380022799.db2.gz WCQSQMQTQZZUOP-BOPFTXTBSA-N 0 0 256.349 3.270 40 30 CGEBRN CSc1ccc(CN=Nc2ncccc2[N+](=O)[O-])cc1 ZINC000409105950 380025496 /nfs/dbraw/zinc/02/54/96/380025496.db2.gz POEVAEFSAPWIKP-OQLLNIDSSA-N 0 0 288.332 3.158 40 30 CGEBRN Cc1nc(N=NC(C)c2ccc(O)cc2)sc1C ZINC000409054024 380026171 /nfs/dbraw/zinc/02/61/71/380026171.db2.gz PVYHQAOPZSJHFK-OQLLNIDSSA-N 0 0 261.350 3.302 40 30 CGEBRN C=CCN1C(=O)N/C(=C/c2ccc(Cl)cc2Cl)C1=O ZINC000409124139 380027474 /nfs/dbraw/zinc/02/74/74/380027474.db2.gz GXORQGMTPXZWGI-IZZDOVSWSA-N 0 0 297.141 3.072 40 30 CGEBRN COc1cc([N+](=O)[O-])ccc1NC=C1CCC[C@@H](C)C1=O ZINC000409176823 380028794 /nfs/dbraw/zinc/02/87/94/380028794.db2.gz YUBLZGVCEFNLEU-QLWWJYNRSA-N 0 0 290.319 3.288 40 30 CGEBRN NC(=O)Cn1cc(/C=N/c2ccc(F)cc2)c2ccccc21 ZINC000409385999 380029474 /nfs/dbraw/zinc/02/94/74/380029474.db2.gz PPLHTQGBKRZPEB-AWQFTUOYSA-N 0 0 295.317 3.016 40 30 CGEBRN O=C1c2cc(F)ccc2N/C1=C1/Nc2ccc(F)cc2C1=O ZINC000104252805 285014739 /nfs/dbraw/zinc/01/47/39/285014739.db2.gz OPWKUYRJKWJOMD-BUHFOSPRSA-N 0 0 298.248 3.093 40 30 CGEBRN CCO/N=C(/C(=O)Cc1ccccc1)c1ccccc1 ZINC000002048323 260007767 /nfs/dbraw/zinc/00/77/67/260007767.db2.gz CKAQXXXBPAYXGT-ISLYRVAYSA-N 0 0 267.328 3.239 40 30 CGEBRN CCCCC(=O)NC(=S)Nc1sc(C)c(C)c1C#N ZINC000009140943 256799418 /nfs/dbraw/zinc/79/94/18/256799418.db2.gz HHDWMGXORZWVIW-UHFFFAOYSA-N 0 0 295.433 3.240 40 30 CGEBRN CCOc1ccccc1[C@@H](OC[C@@H]1CO1)C(F)(F)F ZINC000095096130 184943923 /nfs/dbraw/zinc/94/39/23/184943923.db2.gz RHYINPGQANGZSS-JOYOIKCWSA-N 0 0 276.254 3.104 40 30 CGEBRN N#Cc1c(N)nc(-c2ccccc2)nc1Nc1ccccc1 ZINC000001590457 169720506 /nfs/dbraw/zinc/72/05/06/169720506.db2.gz YPTBAHYYOONCTL-UHFFFAOYSA-N 0 0 287.326 3.341 40 30 CGEBRN C=CCOc1ccc(NC(=S)NC(C)(C)C)cc1 ZINC000225275222 130808786 /nfs/dbraw/zinc/80/87/86/130808786.db2.gz SLGKEGLNJODKHT-UHFFFAOYSA-N 0 0 264.394 3.336 40 30 CGEBRN O=CC[C@H](NC(=O)OCc1ccccc1)c1ccccc1 ZINC000077312375 392217348 /nfs/dbraw/zinc/21/73/48/392217348.db2.gz FYCDXSYDSNLCLK-INIZCTEOSA-N 0 0 283.327 3.243 40 30 in-vitro CGEBRN CCCCCOC(=O)[C@@H]1O[C@]1(CC)c1ccccc1 ZINC000001734123 169752269 /nfs/dbraw/zinc/75/22/69/169752269.db2.gz AGHDSRFIICJKTD-GOEBONIOSA-N 0 0 262.349 3.424 40 30 CGEBRN CCCCCCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1 ZINC000001734139 169752357 /nfs/dbraw/zinc/75/23/57/169752357.db2.gz VMAFQDPWLPJZGJ-GOEBONIOSA-N 0 0 262.349 3.424 40 30 CGEBRN CS/C(=N\C#N)SCSc1nc(C)cc(C)n1 ZINC000004290369 169953698 /nfs/dbraw/zinc/95/36/98/169953698.db2.gz XFILWIUYFBQEOA-ZRDIBKRKSA-N 0 0 284.435 3.076 40 30 CGEBRN C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1cc(C)on1)C2 ZINC000004821451 170023259 /nfs/dbraw/zinc/02/32/59/170023259.db2.gz RQLCSBSJJQKEJP-NHYWBVRUSA-N 0 0 260.337 3.304 40 30 CGEBRN CC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000005223039 170077316 /nfs/dbraw/zinc/07/73/16/170077316.db2.gz GUZXPZRLBUNPSC-RVDMUPIBSA-N 0 0 255.277 3.431 40 30 CGEBRN C=CCN(CC=C)C(=S)Nc1ccc(F)cc1 ZINC000005494983 170104362 /nfs/dbraw/zinc/10/43/62/170104362.db2.gz GMRCKXHRGIATRH-UHFFFAOYSA-N 0 0 250.342 3.197 40 30 CGEBRN CC(N=Nc1nncc2ccccc21)c1ccco1 ZINC000006287631 170188659 /nfs/dbraw/zinc/18/86/59/170188659.db2.gz BRWZCNHKDDOGEF-MHWRWJLKSA-N 0 0 252.277 3.059 40 30 CGEBRN Cc1ccc(C#N)c(SC(=O)c2ccc(F)cc2)n1 ZINC000006715045 170231583 /nfs/dbraw/zinc/23/15/83/170231583.db2.gz CUJMKTSPYZIVNW-UHFFFAOYSA-N 0 0 272.304 3.333 40 30 CGEBRN Cc1ccc(CN=Nc2ccc(C(F)(F)F)cn2)o1 ZINC000006831003 170247511 /nfs/dbraw/zinc/24/75/11/170247511.db2.gz WPSGRTMJWNLLGS-REZTVBANSA-N 0 0 269.226 3.448 40 30 CGEBRN N#CCc1ccc(NC(=S)NCc2ccccc2)cc1 ZINC000007369102 170279949 /nfs/dbraw/zinc/27/99/49/170279949.db2.gz VDBVIKYZDWCKPL-UHFFFAOYSA-N 0 0 281.384 3.239 40 30 CGEBRN C=CCNC(=S)Nc1ccc(Br)c(C)c1 ZINC000007528500 170289197 /nfs/dbraw/zinc/28/91/97/170289197.db2.gz PGFIZRDSZXSIHZ-UHFFFAOYSA-N 0 0 285.210 3.230 40 30 CGEBRN COc1ccccc1CNc1ccc(C#N)cc1[N+](=O)[O-] ZINC000020666712 171269534 /nfs/dbraw/zinc/26/95/34/171269534.db2.gz ALRCZDNTFGDQGC-UHFFFAOYSA-N 0 0 283.287 3.087 40 30 CGEBRN N#Cc1ccc(NCc2ccccc2)c([N+](=O)[O-])c1 ZINC000020666521 171269585 /nfs/dbraw/zinc/26/95/85/171269585.db2.gz DHFWQLMHVVPUPY-UHFFFAOYSA-N 0 0 253.261 3.079 40 30 CGEBRN Cc1ccc(NN=C2c3ccccc3N(C)C2=O)cc1Cl ZINC000020755544 171271664 /nfs/dbraw/zinc/27/16/64/171271664.db2.gz UNVOBPYTEICQTA-XDJHFCHBSA-N 0 0 299.761 3.441 40 30 CGEBRN COc1ccccc1CN/N=C/c1ccccc1C ZINC000020762641 171272139 /nfs/dbraw/zinc/27/21/39/171272139.db2.gz MAQGOUPQJAVRGO-GZTJUZNOSA-N 0 0 254.333 3.127 40 30 CGEBRN COc1ccc(C)cc1Nc1ccc(C#N)cc1N ZINC000035674544 172345410 /nfs/dbraw/zinc/34/54/10/172345410.db2.gz PVAFHGVXQIXUDB-UHFFFAOYSA-N 0 0 253.305 3.201 40 30 CGEBRN CCc1c(C#N)cc(C(C)=O)n1Cc1ccccc1 ZINC000078404485 177338612 /nfs/dbraw/zinc/33/86/12/177338612.db2.gz GZRUGSSKXBCVSN-UHFFFAOYSA-N 0 0 252.317 3.173 40 30 CGEBRN C/C(=N\NC(=S)Nc1ccccc1C)c1ccccn1 ZINC000005741788 275401752 /nfs/dbraw/zinc/40/17/52/275401752.db2.gz XQRQVHGTKWQPQV-LDADJPATSA-N 0 0 284.388 3.101 40 30 CGEBRN C/C=C/C(=O)C1=C(C)[C@@H](OC(C)=O)CCC1(C)C ZINC000100198644 277740621 /nfs/dbraw/zinc/74/06/21/277740621.db2.gz GEDDTPMAMRHVHC-YBJDMEARSA-N 0 0 250.338 3.200 40 30 in-vitro CGEBRN CC(C)(C)OC(=O)N1CCC[C@@H]1[C@]1(c2ccccc2)CO1 ZINC000042331921 278391878 /nfs/dbraw/zinc/39/18/78/278391878.db2.gz PPWACEXDEIDWJM-RHSMWYFYSA-N 0 0 289.375 3.312 40 30 CGEBRN O=C1c2ccccc2CC[C@]12O[C@@H]2c1ccc(F)cc1 ZINC000000163818 304722488 /nfs/dbraw/zinc/72/24/88/304722488.db2.gz AOJSZYRQBJDUAE-SJORKVTESA-N 0 0 268.287 3.465 40 30 CGEBRN Cc1ccc(C(=O)N=C2C(C)=CC(=O)C=C2C)cc1 ZINC000003078065 301524334 /nfs/dbraw/zinc/52/43/34/301524334.db2.gz WAXFXVOAIOWASL-UHFFFAOYSA-N 0 0 253.301 3.052 40 30 CGEBRN COc1ccc(OC)c(/C=C2/Nc3ccccc3C2=O)c1 ZINC000100253285 534223851 /nfs/dbraw/zinc/22/38/51/534223851.db2.gz VVZKHKJJMIFJBG-XNTDXEJSSA-N 0 0 281.311 3.353 40 30 CGEBRN CC/C(=N\NCc1ccc(OC)c(OC)c1)c1ccco1 ZINC000020196666 520179502 /nfs/dbraw/zinc/17/95/02/520179502.db2.gz WIENDGUGMYYVKZ-QGOAFFKASA-N 0 0 288.347 3.201 40 30 CGEBRN CCCCCCOc1ccc(/C=N\O)cc1OC ZINC000103854745 528146541 /nfs/dbraw/zinc/14/65/41/528146541.db2.gz NTJVXMVELZUDOK-PTNGSMBKSA-N 0 0 251.326 3.462 40 30 CGEBRN CC(=O)O/N=C/c1ccc(-c2cccc(Cl)c2)o1 ZINC000085346651 179029159 /nfs/dbraw/zinc/02/91/59/179029159.db2.gz NFHWJVYOKFSOHN-OVCLIPMQSA-N 0 0 263.680 3.497 40 30 CGEBRN Cc1cc(C(=O)CC#N)c(C)n1-c1cccc(F)c1 ZINC000085396861 179050069 /nfs/dbraw/zinc/05/00/69/179050069.db2.gz VHGRTFLRAWXJCT-UHFFFAOYSA-N 0 0 256.280 3.330 40 30 CGEBRN O=[N+]([O-])c1cccc(/N=C\c2ccc3c(c2)OCO3)c1 ZINC000085468550 179073357 /nfs/dbraw/zinc/07/33/57/179073357.db2.gz SSVHFGSDBVQNOO-NVNXTCNLSA-N 0 0 270.244 3.074 40 30 CGEBRN Cc1cc(C)c(/N=C/c2ccc(OCC(N)=O)cc2)c(C)c1 ZINC000100384212 185714146 /nfs/dbraw/zinc/71/41/46/185714146.db2.gz UCHRTYNLRCIVMO-KEBDBYFISA-N 0 0 296.370 3.227 40 30 CGEBRN N#Cc1cc([C@@H]2CCc3ccccc3C2=O)ccc1[N+](=O)[O-] ZINC000169800185 283111016 /nfs/dbraw/zinc/11/10/16/283111016.db2.gz MXWHRMIWMLHBSY-HNNXBMFYSA-N 0 0 292.294 3.379 40 30 CGEBRN C[C@@H]1CN(Cc2cccc(C#N)c2)c2ccccc2NC1=O ZINC000072488055 137938742 /nfs/dbraw/zinc/93/87/42/137938742.db2.gz FJEQYPSUEAHYIM-CYBMUJFWSA-N 0 0 291.354 3.153 40 30 CGEBRN N#Cc1cccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1 ZINC000016400027 283201737 /nfs/dbraw/zinc/20/17/37/283201737.db2.gz ZWYSAIQJHAXTKV-UHFFFAOYSA-N 0 0 292.254 3.183 40 30 CGEBRN O=C(O/N=C/c1c(F)cccc1F)c1cccnc1Cl ZINC000000165191 368307444 /nfs/dbraw/zinc/30/74/44/368307444.db2.gz JNWLOUJCADJTEA-CNHKJKLMSA-N 0 0 296.660 3.204 40 30 CGEBRN N#C[C@H](Cc1cccs1)C(=O)Nc1ccc(F)cc1 ZINC000000419727 368362573 /nfs/dbraw/zinc/36/25/73/368362573.db2.gz HJNFPONWSPBBSE-JTQLQIEISA-N 0 0 274.320 3.208 40 30 CGEBRN CN(/N=C/c1ccccc1)C(=S)c1ccccc1 ZINC000000980096 368398978 /nfs/dbraw/zinc/39/89/78/368398978.db2.gz ZEGLKAPDSYWCIL-FOWTUZBSSA-N 0 0 254.358 3.328 40 30 CGEBRN C=CCOC(=O)C[C@@H](OC(C)=O)[C@@H](CC)CC(C)C ZINC000001696919 368432862 /nfs/dbraw/zinc/43/28/62/368432862.db2.gz VMIBHDKIGKKZOB-UONOGXRCSA-N 0 0 270.369 3.110 40 30 CGEBRN O=C1CSC(=S)N1/N=C/c1cccc2ccccc12 ZINC000001711083 368434539 /nfs/dbraw/zinc/43/45/39/368434539.db2.gz FPDYMWRWGSLXLR-OVCLIPMQSA-N 0 0 286.381 3.034 40 30 CGEBRN CCCCCOC(=O)[C@@H]1O[C@@]1(CC)c1ccccc1 ZINC000001734121 368436544 /nfs/dbraw/zinc/43/65/44/368436544.db2.gz AGHDSRFIICJKTD-HOCLYGCPSA-N 0 0 262.349 3.424 40 30 CGEBRN C=C(/N=C\c1ccccc1)S(=O)(=O)c1ccc(C)cc1 ZINC000003122231 368492230 /nfs/dbraw/zinc/49/22/30/368492230.db2.gz JAVKAWBPFNHVLX-ATVHPVEESA-N 0 0 285.368 3.359 40 30 CGEBRN CN(/N=C/c1ccccc1O)c1ccc2ccccc2n1 ZINC000003954472 368524464 /nfs/dbraw/zinc/52/44/64/368524464.db2.gz CFYWZXMOVDVVDV-LDADJPATSA-N 0 0 277.327 3.411 40 30 in-vitro CGEBRN C#CCCCCCCCCCCC[C@@H](O)C[C@@H](O)CO ZINC000003979027 368525735 /nfs/dbraw/zinc/52/57/35/368525735.db2.gz OHLQBKZXSJYBMK-IAGOWNOFSA-N 0 0 284.440 3.015 40 30 endogenous,in-man CGEBRN COc1ccc(C#CC#CCNc2ccc(OC)cc2)cc1 ZINC000016216075 368710135 /nfs/dbraw/zinc/71/01/35/368710135.db2.gz NABUIEJUBRCOJV-UHFFFAOYSA-N 0 0 291.350 3.171 40 30 CGEBRN CCOC(=O)C1=C(C)OC(=CC=Cc2ccccc2)C1=O ZINC000017105767 368727511 /nfs/dbraw/zinc/72/75/11/368727511.db2.gz GZQOXLMJMSNURP-LEVXKPJESA-N 0 0 284.311 3.020 40 30 CGEBRN CN(C)c1ccc(/C=N\c2cccc([N+](=O)[O-])c2)cc1 ZINC000018193301 368741338 /nfs/dbraw/zinc/74/13/38/368741338.db2.gz AEPMBZVOGQXDDD-WJDWOHSUSA-N 0 0 269.304 3.411 40 30 CGEBRN O=C1C=C/C(=N\c2cccc3c2-c2ccccc2C3)O1 ZINC000017162382 368728675 /nfs/dbraw/zinc/72/86/75/368728675.db2.gz WMJLPFWHBVWOID-OBGWFSINSA-N 0 0 261.280 3.401 40 30 CGEBRN c1csc(/C(=N\c2ccccc2)N2CCOCC2)c1 ZINC000019376725 368749821 /nfs/dbraw/zinc/74/98/21/368749821.db2.gz WJUVZZXJOZKWTL-FOCLMDBBSA-N 0 0 272.373 3.159 40 30 CGEBRN N#Cc1ccc(NCc2cc(F)cc(F)c2)c([N+](=O)[O-])c1 ZINC000030517298 368903195 /nfs/dbraw/zinc/90/31/95/368903195.db2.gz RZBJQXYVONHVKD-UHFFFAOYSA-N 0 0 289.241 3.357 40 30 CGEBRN C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(C)=O)[C@H]12 ZINC000033834125 368969810 /nfs/dbraw/zinc/96/98/10/368969810.db2.gz UPNVKIZABMRHNR-JSNLGPOCSA-N 0 0 290.359 3.092 40 30 biogenic,in-vitro CGEBRN O=C(c1ccc(F)cc1)C1=CC2SC(=O)N=C2SC1 ZINC000032597764 368936574 /nfs/dbraw/zinc/93/65/74/368936574.db2.gz YHMBLFSMSXVTRD-UHFFFAOYSA-N 0 0 293.344 3.360 40 30 CGEBRN COc1ccc(Oc2c(N)cc(C#N)n2C(C)C)cc1 ZINC000225884349 189767335 /nfs/dbraw/zinc/76/73/35/189767335.db2.gz GGXJURXEXOXPAU-UHFFFAOYSA-N 0 0 271.320 3.324 40 30 CGEBRN O=[N+]([O-])c1cccc(CO/N=C/c2cccs2)c1 ZINC000047823701 369329422 /nfs/dbraw/zinc/32/94/22/369329422.db2.gz VJBADXMCSLWJSB-MDWZMJQESA-N 0 0 262.290 3.207 40 30 CGEBRN C=CCN=C1NC=N[C@H]2SCC(c3ccc(C)cc3)=C12 ZINC000057369719 369536410 /nfs/dbraw/zinc/53/64/10/369536410.db2.gz FAYUDHDBTHDCNQ-ZBFHGGJFSA-N 0 0 283.400 3.241 40 30 CGEBRN N#Cc1c(N)n[nH]c1-c1ccc(Oc2ccccc2)cc1 ZINC000082049716 369998253 /nfs/dbraw/zinc/99/82/53/369998253.db2.gz HNIMEQCLCNSCGH-UHFFFAOYSA-N 0 0 276.299 3.323 40 30 CGEBRN N#CC1(c2ccc(C(F)(F)F)cc2)CCOCC1 ZINC000085652896 370018804 /nfs/dbraw/zinc/01/88/04/370018804.db2.gz FFVULVBNSFTNFM-UHFFFAOYSA-N 0 0 255.239 3.277 40 30 CGEBRN COc1ccc(C(=O)C=CNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000100244958 370274812 /nfs/dbraw/zinc/27/48/12/370274812.db2.gz ITYNSFMQKBUWQQ-ZHACJKMWSA-N 0 0 298.298 3.412 40 30 CGEBRN CCCCCCCCOC(=O)c1nc[n-]c1N=NN(C)C ZINC000104076149 370337715 /nfs/dbraw/zinc/33/77/15/370337715.db2.gz LISRSHBZPVZYLB-ZCXUNETKSA-N 0 0 295.387 3.487 40 30 CGEBRN O=S(=O)(Cc1ccccc1)/N=C\c1ccc(Cl)cc1 ZINC000104201215 370340434 /nfs/dbraw/zinc/34/04/34/370340434.db2.gz RKAXLJIIVJZDEH-YBEGLDIGSA-N 0 0 293.775 3.289 40 30 CGEBRN Cc1cccc2c1ccc1c2C(=O)C2=C(C1=O)[C@H](C)CO2 ZINC000104937488 370348446 /nfs/dbraw/zinc/34/84/46/370348446.db2.gz KXNYCALHDXGJSF-SNVBAGLBSA-N 0 0 278.307 3.448 40 30 biogenic,in-vitro CGEBRN COc1cc(C#N)cc(N)c1OCc1cccc(Cl)c1 ZINC000223705955 376260634 /nfs/dbraw/zinc/26/06/34/376260634.db2.gz OSULGCHFGARKAD-UHFFFAOYSA-N 0 0 288.734 3.381 40 30 CGEBRN CCCOc1ccc(NC(=O)C(C)(C)OCC)c(C#N)c1 ZINC000225814193 376327699 /nfs/dbraw/zinc/32/76/99/376327699.db2.gz HNSMIHFRDSJIJY-UHFFFAOYSA-N 0 0 290.363 3.101 40 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