smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(/N=C/c2cn(CC(N)=O)c3ccccc23)cc1 ZINC000409385543 529589452 /nfs/dbraw/zinc/58/94/52/529589452.db2.gz NDVOWUPOEFBMMQ-SRZZPIQSSA-N 0 0 305.381 3.440 40 30 DGEBRN CCCCN[C@H]1[C@H](CC)[C@H](CCC)C(C#N)(C#N)C1(C#N)C#N ZINC000034118456 282834202 /nfs/dbraw/zinc/83/42/02/282834202.db2.gz GVWUVVGKPXKBNC-PMPSAXMXSA-N 0 0 311.433 3.268 40 30 DGEBRN Cc1cc(C)nc(N=NCc2cc(Br)ccc2O)n1 ZINC000005158008 181211960 /nfs/dbraw/zinc/21/19/60/181211960.db2.gz OHGBRHOHCXGAIT-VIZOYTHASA-N 0 0 321.178 3.008 40 30 DGEBRN CCc1ccc(S(=O)(=O)Nc2ccccc2/C(C)=N\O)cc1 ZINC000005260035 181223479 /nfs/dbraw/zinc/22/34/79/181223479.db2.gz DITJMTMAGYLDJN-ATVHPVEESA-N 0 0 318.398 3.248 40 30 DGEBRN N#CC(c1ccc(N)cc1)(c1ccc(N)cc1)c1ccc(N)cc1 ZINC000005389976 181238169 /nfs/dbraw/zinc/23/81/69/181238169.db2.gz CREJIZMWIBUNAF-UHFFFAOYSA-N 0 0 314.392 3.291 40 30 DGEBRN N#Cc1ccc(-c2ccccc2)nc1SC(=O)c1cnccn1 ZINC000005395161 181239053 /nfs/dbraw/zinc/23/90/53/181239053.db2.gz HXHQTARHZIESGV-UHFFFAOYSA-N 0 0 318.361 3.343 40 30 DGEBRN CCc1cccc(C)c1-n1c(C)cc(/C=N/n2cnnc2)c1C ZINC000005569411 181258299 /nfs/dbraw/zinc/25/82/99/181258299.db2.gz DGNRFVPPQBQGDA-UFFVCSGVSA-N 0 0 307.401 3.439 40 30 DGEBRN C[C@@H]1CN(c2oc([C@H]3C[C@@H]3c3ccccc3)nc2C#N)C[C@@H](C)O1 ZINC000170614195 432073585 /nfs/dbraw/zinc/07/35/85/432073585.db2.gz KUPXCJDQBRVMBU-XOUADPBQSA-N 0 0 323.396 3.431 40 30 DGEBRN CSc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000006275412 181325769 /nfs/dbraw/zinc/32/57/69/181325769.db2.gz VJVZEDGSVAUZPG-LFIBNONCSA-N 0 0 320.439 3.029 40 30 DGEBRN Cc1ccccc1OCc1nc(SC(C)C)nc(N)c1C#N ZINC000223682263 201652922 /nfs/dbraw/zinc/65/29/22/201652922.db2.gz GFZKGMHCZRWLRE-UHFFFAOYSA-N 0 0 314.414 3.318 40 30 DGEBRN CCS(=O)(=O)c1c[nH]c(=S)c(C#N)c1-c1ccc(C)cc1 ZINC000096510093 193674246 /nfs/dbraw/zinc/67/42/46/193674246.db2.gz SIARRUKZRHWYRK-UHFFFAOYSA-N 0 0 318.423 3.011 40 30 DGEBRN CC(=O)C(=CNc1ccc(C)cc1)c1nnnn1-c1ccccc1 ZINC000016292640 182039790 /nfs/dbraw/zinc/03/97/90/182039790.db2.gz HOTRTDMNYVVLOS-SFQUDFHCSA-N 0 0 319.368 3.013 40 30 DGEBRN O=[N+]([O-])c1ccc(/C=N\OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000016932357 182065362 /nfs/dbraw/zinc/06/53/62/182065362.db2.gz YAPIGDWFNPNBAO-DHDCSXOGSA-N 0 0 301.258 3.054 40 30 DGEBRN Cc1ccccc1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000031778411 182623423 /nfs/dbraw/zinc/62/34/23/182623423.db2.gz QUIFNJPMGQCNMH-DHDCSXOGSA-N 0 0 300.274 3.257 40 30 DGEBRN N#Cc1c(N)n(-c2cc(F)ccc2F)nc1-c1cccc(F)c1 ZINC000039955082 183024212 /nfs/dbraw/zinc/02/42/12/183024212.db2.gz BVKQYTKOIMFNGO-UHFFFAOYSA-N 0 0 314.270 3.410 40 30 DGEBRN CC(C)(C)OC(=O)N1CC[C@@H](COc2ccccc2C#N)C1 ZINC000039954509 183024636 /nfs/dbraw/zinc/02/46/36/183024636.db2.gz GBDNNMCHGGHNRF-CYBMUJFWSA-N 0 0 302.374 3.194 40 30 DGEBRN C[C@H]1C2=CC(=O)CC[C@](C)(O2)[C@H]2CC[C@@]3(C)[C@@H](O)CC[C@H]3[C@@H]12 ZINC000104068662 193979593 /nfs/dbraw/zinc/97/95/93/193979593.db2.gz XVUYQLZEPVZWCY-WOQHHHGVSA-N 0 0 304.430 3.462 40 30 DGEBRN O=C1CCCC/C1=C(/Br)I ZINC000001636048 296316794 /nfs/dbraw/zinc/31/67/94/296316794.db2.gz MCOGFXOCYOJSND-FNORWQNLSA-N 0 0 314.948 3.171 40 30 DGEBRN Cc1cc(C)nc(N2NC3=C(C(=O)CCC3)[C@H]2c2ccccc2)n1 ZINC000008558890 291876941 /nfs/dbraw/zinc/87/69/41/291876941.db2.gz BQMKCKCLYYILBN-GOSISDBHSA-N 0 0 320.396 3.166 40 30 DGEBRN O=C[C@@H]1[C@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218065851 257131384 /nfs/dbraw/zinc/13/13/84/257131384.db2.gz KYQFFJVSFRZRSP-PMPSAXMXSA-N 0 0 320.797 3.095 40 30 DGEBRN CC1=C2C=C[C@]3(C)C[C@H]4C[C@H](O)[C@H](O)C[C@@H]4C[C@@H]3[C@@H]2CCC1=O ZINC000004759972 257218637 /nfs/dbraw/zinc/21/86/37/257218637.db2.gz CHXMDDINELXENP-JHAFAVDYSA-N 0 0 316.441 3.016 40 30 DGEBRN CC1=C2C=C[C@@]3(C)C[C@@H]4C[C@H](O)[C@H](O)C[C@@H]4C[C@@H]3[C@@H]2CCC1=O ZINC000004759971 257218808 /nfs/dbraw/zinc/21/88/08/257218808.db2.gz CHXMDDINELXENP-OFOBQULTSA-N 0 0 316.441 3.016 40 30 DGEBRN CC(=O)N(C(C)=O)C1=C(c2ccccc2)C(=O)c2ccccc21 ZINC000001578992 257231337 /nfs/dbraw/zinc/23/13/37/257231337.db2.gz ZIRFICHDRVZLRX-UHFFFAOYSA-N 0 0 305.333 3.146 40 30 DGEBRN CN(c1cccc(/N=C/c2cccc(Cl)c2)c1)S(C)(=O)=O ZINC000019855744 400186070 /nfs/dbraw/zinc/18/60/70/400186070.db2.gz LVKHJAFLAVGOTM-GZTJUZNOSA-N 0 0 322.817 3.486 40 30 DGEBRN C=CCOc1c(Br)cc(/C=C/[N+](=O)[O-])cc1OC ZINC000024863464 400225716 /nfs/dbraw/zinc/22/57/16/400225716.db2.gz VUAANWMLFGORNX-SNAWJCMRSA-N 0 0 314.135 3.270 40 30 DGEBRN O=C(C1=C(O)C(=O)O[C@@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000100440034 400291499 /nfs/dbraw/zinc/29/14/99/400291499.db2.gz XYLSHUIYYVABSG-OMACXJQVSA-N 0 0 314.724 3.476 40 30 DGEBRN COc1ccc(-c2cs/c(=N/N=C3CCCCC3)n2N)cc1 ZINC000033702265 400383944 /nfs/dbraw/zinc/38/39/44/400383944.db2.gz ZIVGKDNSJIGPNS-KNTRCKAVSA-N 0 0 316.430 3.160 40 30 DGEBRN Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3CC[C@]2(C)[C@@H]3C)cc1 ZINC000004972831 292172385 /nfs/dbraw/zinc/17/23/85/292172385.db2.gz KPRFTCRITSQKBM-UESBHGFSSA-N 0 0 306.431 3.085 40 30 DGEBRN Cc1cc(/C=N\O)cc(C)c1OS(=O)(=O)c1ccc(F)cc1 ZINC000256051418 401108720 /nfs/dbraw/zinc/10/87/20/401108720.db2.gz JCDCOVFMRGMTGR-MFOYZWKCSA-N 0 0 323.345 3.018 40 30 DGEBRN COc1ccccc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F ZINC000409047392 229635118 /nfs/dbraw/zinc/63/51/18/229635118.db2.gz UGCIDQGURQQERF-SWNXQHNESA-N 0 0 318.192 3.409 40 30 DGEBRN COc1ccc(N2N=C(C#N)C(=O)C[C@H]2c2ccccc2)cc1 ZINC000000039450 431113507 /nfs/dbraw/zinc/11/35/07/431113507.db2.gz OCRNGSAZSBDMKW-KRWDZBQOSA-N 0 0 305.337 3.095 40 30 DGEBRN COc1cc2c(cc1OC)[C@@H](C#N)N(C(=O)c1ccccc1)C=C2 ZINC000000044620 431115287 /nfs/dbraw/zinc/11/52/87/431115287.db2.gz XKGZIADZUWYMKL-MRXNPFEDSA-N 0 0 320.348 3.395 40 30 DGEBRN Cc1nc2c3c4c(sc3nc(N=[N+]=[N-])n2n1)COC(C)(C)C4 ZINC000013940876 279120473 /nfs/dbraw/zinc/12/04/73/279120473.db2.gz LQBBWZAFGLYBET-UHFFFAOYSA-N 0 0 315.362 3.441 40 30 DGEBRN O=C(OCC#CC[NH+]1CCCCC1)c1ccc2ccccc2c1 ZINC000001628104 431232753 /nfs/dbraw/zinc/23/27/53/431232753.db2.gz OLLNJNIAMWOFFJ-UHFFFAOYSA-N 0 0 307.393 3.486 40 30 DGEBRN Cc1cccc2c1CC2N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004273493 431296149 /nfs/dbraw/zinc/29/61/49/431296149.db2.gz GOSDXISNGAEMKJ-VKAVYKQESA-N 0 0 312.285 3.184 40 30 DGEBRN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000004214005 431297040 /nfs/dbraw/zinc/29/70/40/431297040.db2.gz JYSKGJQTRZNVIX-OWLVHUDESA-N 0 0 316.441 3.016 40 30 in-vitro DGEBRN S=C(N/N=C/c1ccco1)NC12CC3CC(CC(C3)C1)C2 ZINC000006512997 431317384 /nfs/dbraw/zinc/31/73/84/431317384.db2.gz ITGYCJJRFKQABH-LICLKQGHSA-N 0 0 303.431 3.046 40 30 DGEBRN Cc1ccc(CN=Nc2nnc3c4ccccc4n(C)c3n2)cc1 ZINC000008036146 431377715 /nfs/dbraw/zinc/37/77/15/431377715.db2.gz CXVRBGOJRSAMBK-YBFXNURJSA-N 0 0 316.368 3.271 40 30 DGEBRN C/C(=N/NC(=S)Nc1cccc(Cl)c1)c1ccccn1 ZINC000008665428 431401625 /nfs/dbraw/zinc/40/16/25/431401625.db2.gz QJEQNMXYYQUOAY-ZDLGFXPLSA-N 0 0 304.806 3.446 40 30 DGEBRN COC(=O)c1cc(-c2ccc3ccccc3c2)[n-]c(=O)c1C#N ZINC000008655365 431403176 /nfs/dbraw/zinc/40/31/76/431403176.db2.gz DIWRYRIOYBQNET-UHFFFAOYSA-N 0 0 304.305 3.266 40 30 in-vitro DGEBRN Cc1nc2n(n1)[C@H](c1cccc(C)c1)C1C(=O)C[C@@H](C)CC1=N2 ZINC000010339518 431461059 /nfs/dbraw/zinc/46/10/59/431461059.db2.gz NUQNVDVZLBSIHL-APPDUMDISA-N 0 0 308.385 3.163 40 30 DGEBRN Oc1ccccc1CN=Nc1ncnc2sc3c(c21)CCC3 ZINC000012599846 431519464 /nfs/dbraw/zinc/51/94/64/431519464.db2.gz PIMCDKVKGWGKFV-UFWORHAWSA-N 0 0 310.382 3.332 40 30 DGEBRN COc1ccccc1CN/N=C/c1cc([N+](=O)[O-])ccc1Cl ZINC000020761968 431625454 /nfs/dbraw/zinc/62/54/54/431625454.db2.gz JMIWCGRYBNNOHL-VCHYOVAHSA-N 0 0 319.748 3.381 40 30 DGEBRN Cc1ccc([C@@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)cc1 ZINC000020637353 431627245 /nfs/dbraw/zinc/62/72/45/431627245.db2.gz SBTPGZODRBPCBG-CZUORRHYSA-N 0 0 302.337 3.026 40 30 DGEBRN Cc1c(C#N)c(C#N)c(NC[C@@H]2CCCO2)nc1-c1ccccc1 ZINC000078550134 431679613 /nfs/dbraw/zinc/67/96/13/431679613.db2.gz IOGOJDBGDAADPQ-HNNXBMFYSA-N 0 0 318.380 3.391 40 30 DGEBRN CC1=CC(=O)C=C/C1=N/OC(=O)c1ccc(Br)cc1 ZINC000033315985 431812596 /nfs/dbraw/zinc/81/25/96/431812596.db2.gz JYYCWZPVKLYPMK-SSZFMOIBSA-N 0 0 320.142 3.047 40 30 DGEBRN O=C1c2cccc3cccc(c32)C(=O)N1/N=C/Cc1ccco1 ZINC000036644139 431840271 /nfs/dbraw/zinc/84/02/71/431840271.db2.gz JAEGPFWNYHSYBD-VXLYETTFSA-N 0 0 304.305 3.257 40 30 DGEBRN Cc1ccc(S(=O)(=O)O[C@H]2C[C@H]3C=C[C@H]4C=C[C@H]2[C@@H]43)cc1 ZINC000043761809 431870261 /nfs/dbraw/zinc/87/02/61/431870261.db2.gz CZFWBMVFBGAHHM-DRBLLZIRSA-N 0 0 302.395 3.077 40 30 DGEBRN Cc1ccc2nc(NCCCNC(=O)C3CCC3)c(C#N)cc2c1 ZINC000035313098 431831312 /nfs/dbraw/zinc/83/13/12/431831312.db2.gz BZVLJGBZDWYLBC-UHFFFAOYSA-N 0 0 322.412 3.133 40 30 DGEBRN Cn1nnnc1S[C@@H]1CCCCCCCCCC/C1=N/O ZINC000100965000 431983399 /nfs/dbraw/zinc/98/33/99/431983399.db2.gz KCRBCEINLHNUAA-OPCAMPFDSA-N 0 0 311.455 3.416 40 30 DGEBRN Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H](C)[C@@H]2C=O)cc1 ZINC000006477730 281006873 /nfs/dbraw/zinc/00/68/73/281006873.db2.gz QGTOFYYWOQLNAR-ADEWGFFLSA-N 0 0 305.424 3.186 40 30 DGEBRN Cn1c2ccccc2s/c1=N/N=C/c1cccc([N+](=O)[O-])c1 ZINC000100538297 431982148 /nfs/dbraw/zinc/98/21/48/431982148.db2.gz WZLNRMYYOGPPPT-AMRBXKIKSA-N 0 0 312.354 3.083 40 30 DGEBRN COc1ccc2[nH]c(S[C@H]3/C(=N\O)[C@H]4CC[C@@H]3C4)nc2c1 ZINC000100965087 431983710 /nfs/dbraw/zinc/98/37/10/431983710.db2.gz CAMKXDXQEMZMQQ-QWNLACKOSA-N 0 0 303.387 3.292 40 30 DGEBRN Oc1ccccc1C=NN1C(=S)N=NC1C1CCCCC1 ZINC000253617027 432402020 /nfs/dbraw/zinc/40/20/20/432402020.db2.gz ZSGVLIPSSPRBLH-UHFFFAOYSA-N 0 0 302.403 3.202 40 30 DGEBRN Cc1ccc(S(=O)(=O)[C@H]2[C@@H](C#N)[C@@H]2c2ccc(F)cc2)cc1 ZINC000218598066 432661047 /nfs/dbraw/zinc/66/10/47/432661047.db2.gz ZMOBMVJBZCQETI-ULQDDVLXSA-N 0 0 315.369 3.214 40 30 DGEBRN CCC[C@@](C)(OC)C(=O)Nc1ccc(OC(C)C)cc1C#N ZINC000225797239 432697435 /nfs/dbraw/zinc/69/74/35/432697435.db2.gz RQDLUZPHNZQQPV-QGZVFWFLSA-N 0 0 304.390 3.489 40 30 DGEBRN CCOc1ccc(NC(=O)C(Cl)(Cl)Cl)c(C#N)c1 ZINC000225784055 432697828 /nfs/dbraw/zinc/69/78/28/432697828.db2.gz IWYMSKHEIBLPEK-UHFFFAOYSA-N 0 0 307.564 3.266 40 30 DGEBRN CC[C@@H](C)Oc1ccc(NC(=O)[C@@](C)(CC)OC)c(C#N)c1 ZINC000225791537 432698011 /nfs/dbraw/zinc/69/80/11/432698011.db2.gz JABZITPBYUZXOC-SJKOYZFVSA-N 0 0 304.390 3.489 40 30 DGEBRN CC[C@H](C)Oc1ccc(NC(=O)[C@](C)(CC)OC)c(C#N)c1 ZINC000225791603 432698156 /nfs/dbraw/zinc/69/81/56/432698156.db2.gz JABZITPBYUZXOC-SJCJKPOMSA-N 0 0 304.390 3.489 40 30 DGEBRN CC[C@@H](C)Oc1ccc(NC(=O)[C@@](C)(OC)C2CC2)c(C#N)c1 ZINC000225812979 432699359 /nfs/dbraw/zinc/69/93/59/432699359.db2.gz UFONKEPHGUHDPS-XIKOKIGWSA-N 0 0 316.401 3.489 40 30 DGEBRN C=CCNC(=O)CCc1nc(-c2cccc3ccccc32)no1 ZINC000225827033 432699460 /nfs/dbraw/zinc/69/94/60/432699460.db2.gz POMSPMMYHJZHCV-UHFFFAOYSA-N 0 0 307.353 3.125 40 30 DGEBRN Cc1cccc(Cn2nc(Cc3ccccc3F)c(C#N)c2N)c1 ZINC000225845074 432700369 /nfs/dbraw/zinc/70/03/69/432700369.db2.gz ILIVPRMLAQFDNJ-UHFFFAOYSA-N 0 0 320.371 3.424 40 30 DGEBRN N#Cc1c(N)n(Cc2ccc(F)cc2)nc1OCc1ccccc1 ZINC000225842779 432700662 /nfs/dbraw/zinc/70/06/62/432700662.db2.gz VPJRJHHXICOPST-UHFFFAOYSA-N 0 0 322.343 3.103 40 30 DGEBRN Cc1ccccc1Cn1nc(Cc2cccc(F)c2)c(C#N)c1N ZINC000225844289 432700787 /nfs/dbraw/zinc/70/07/87/432700787.db2.gz BWNBDOPTTIPHKJ-UHFFFAOYSA-N 0 0 320.371 3.424 40 30 DGEBRN Cc1ccc(NC(=O)Cn2c(C#N)cc(N)c2CC(C)C)cc1 ZINC000225860474 432701157 /nfs/dbraw/zinc/70/11/57/432701157.db2.gz SZTQBSMFRSWBQX-UHFFFAOYSA-N 0 0 310.401 3.088 40 30 DGEBRN CC(Nc1cc(C)nn1C1CCCC1)=C1C(=O)C=C(C)OC1=O ZINC000227173518 432710300 /nfs/dbraw/zinc/71/03/00/432710300.db2.gz ZFYKBUNSTPWYLF-FOWTUZBSSA-N 0 0 315.373 3.022 40 30 DGEBRN CCCSc1nc(N)c(C#N)c(COc2cccc(C)c2)n1 ZINC000223684361 432677988 /nfs/dbraw/zinc/67/79/88/432677988.db2.gz YQBBIDFOWVEPSA-UHFFFAOYSA-N 0 0 314.414 3.320 40 30 DGEBRN Cc1ccc(C)c(NN=C2c3cc(F)cc(F)c3NC2=O)c1 ZINC000223752060 432678554 /nfs/dbraw/zinc/67/85/54/432678554.db2.gz GXTLXFDHPCMLHU-UHFFFAOYSA-N 0 0 301.296 3.350 40 30 DGEBRN CC(C)COc1c(I)cc(F)cc1C#N ZINC000225286090 432687715 /nfs/dbraw/zinc/68/77/15/432687715.db2.gz XGPOCSQUDVLTOI-UHFFFAOYSA-N 0 0 319.117 3.337 40 30 DGEBRN C[C@]12CC[C@@H]3[C@H](C(=O)C=C4C[C@H](O)CC[C@@]43C)[C@H]1CCC2=O ZINC000245239580 432825416 /nfs/dbraw/zinc/82/54/16/432825416.db2.gz KPRGOTLNGIBVFL-XFRGTPKLSA-N 0 0 302.414 3.058 40 30 DGEBRN CN1C2=C(C(=O)CCC2)C(c2ccccc2O)C2=C1CCCC2=O ZINC000409033487 289861509 /nfs/dbraw/zinc/86/15/09/289861509.db2.gz LXHKUFZWLMJUFI-UHFFFAOYSA-N 0 0 323.392 3.435 40 30 DGEBRN N#Cc1ccccc1Nc1cc(C2CC2)nc(NC2CCCC2)n1 ZINC000329004812 434340306 /nfs/dbraw/zinc/34/03/06/434340306.db2.gz KUDUHZUJAKJVFB-UHFFFAOYSA-N 0 0 319.412 3.168 40 30 DGEBRN COc1ccc(C(C)=NNc2nc3ccccc3n2C)cc1OC ZINC000408660526 434589287 /nfs/dbraw/zinc/58/92/87/434589287.db2.gz QGRXVXMEEOKQLI-NDENLUEZSA-N 0 0 324.384 3.427 40 30 DGEBRN CCCCCCCCCCNC(=O)C(=O)NCc1ccco1 ZINC000408708282 434589615 /nfs/dbraw/zinc/58/96/15/434589615.db2.gz XEVILDOEERCFAH-UHFFFAOYSA-N 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ZINC000225859725 432700559 /nfs/dbraw/zinc/70/05/59/432700559.db2.gz LGGLCOABGVCSND-UHFFFAOYSA-N 0 0 310.401 3.169 40 30 DGEBRN N#Cc1c(N)n(Cc2ccccc2F)nc1OCc1ccccc1 ZINC000225841208 432700573 /nfs/dbraw/zinc/70/05/73/432700573.db2.gz NPEJTPWGDHNUBS-UHFFFAOYSA-N 0 0 322.343 3.103 40 30 DGEBRN COC(=O)c1ccc(Oc2c(N)cc(C#N)n2CC(C)C)cc1 ZINC000225887192 432702461 /nfs/dbraw/zinc/70/24/61/432702461.db2.gz WBENQGDUYVMKIJ-UHFFFAOYSA-N 0 0 313.357 3.177 40 30 DGEBRN C#CCOC(=O)c1ccc(N[C@H]2CCCC[C@@H]2C)c([N+](=O)[O-])c1 ZINC000226289461 432705435 /nfs/dbraw/zinc/70/54/35/432705435.db2.gz AIYWNGILWJQGIT-JSGCOSHPSA-N 0 0 316.357 3.375 40 30 DGEBRN C=CCNC(=S)Nc1ccc(N2C[C@H](C)C[C@H](C)C2)nc1 ZINC000223919869 432680002 /nfs/dbraw/zinc/68/00/02/432680002.db2.gz GVMVSWLJWAPZJX-BETUJISGSA-N 0 0 304.463 3.036 40 30 DGEBRN C=CCNC(=O)c1ccc(OC)c(COc2ccc(C)cc2)c1 ZINC000224118879 432681807 /nfs/dbraw/zinc/68/18/07/432681807.db2.gz ZXOVEMLLUYYWGV-UHFFFAOYSA-N 0 0 311.381 3.498 40 30 DGEBRN 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DGEBRN Cc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1[N+](=O)[O-] ZINC000408977477 434594977 /nfs/dbraw/zinc/59/49/77/434594977.db2.gz DPWPDEAPCICLKK-UHFFFAOYSA-N 0 0 308.341 3.298 40 30 DGEBRN C/N=C1/S/C(=C\c2c(OC)ccc3ccccc32)C(=O)N1C ZINC000408930064 434595798 /nfs/dbraw/zinc/59/57/98/434595798.db2.gz ROXSIFKBQUMSGG-VZYPWXMNSA-N 0 0 312.394 3.380 40 30 DGEBRN CCOC(=O)c1cccc(/N=C\c2cccc([N+](=O)[O-])c2[O-])c1 ZINC000409100283 434597655 /nfs/dbraw/zinc/59/76/55/434597655.db2.gz UCKYGFHHSSVLAV-YVLHZVERSA-N 0 0 314.297 3.228 40 30 DGEBRN O=[N+]([O-])c1cccc(/N=C\c2ccc(N3CCOCC3)cc2)c1 ZINC000409092832 434598801 /nfs/dbraw/zinc/59/88/01/434598801.db2.gz ZLLNPPHCWPOFOX-AQTBWJFISA-N 0 0 311.341 3.182 40 30 DGEBRN C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000014904330 300874408 /nfs/dbraw/zinc/87/44/08/300874408.db2.gz HRCFICFHZXGNIJ-WERNOVKHSA-N 0 0 302.414 3.058 40 30 in-vitro DGEBRN C=CCNC(=O)c1ccccc1NC(=O)Cc1cc(C)ccc1C ZINC000020457568 518939329 /nfs/dbraw/zinc/93/93/29/518939329.db2.gz VQHDRGWYOVXFPW-UHFFFAOYSA-N 0 0 322.408 3.400 40 30 DGEBRN C[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000033958705 525673751 /nfs/dbraw/zinc/67/37/51/525673751.db2.gz LZYYARPYIJRHBP-LNHOACLJSA-N 0 0 316.317 3.359 40 30 DGEBRN N#C[C@@H](NCCCN[C@H](C#N)c1ccccc1)c1ccccc1 ZINC000031659042 526496520 /nfs/dbraw/zinc/49/65/20/526496520.db2.gz XAFKUFBCHDDUNT-RTBURBONSA-N 0 0 304.397 3.085 40 30 DGEBRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@H](O)CC[C@@H]4[C@@H]3CC[C@]21C ZINC000253629634 527431446 /nfs/dbraw/zinc/43/14/46/527431446.db2.gz JYILPERKVHXLNF-GAZIBBPMSA-N 0 0 300.442 3.284 40 30 DGEBRN CCCCCCCCNC(=O)C(=O)Nc1ccc(OC)cc1 ZINC000100993450 528129625 /nfs/dbraw/zinc/12/96/25/528129625.db2.gz ANNAYQGWHKCQJD-UHFFFAOYSA-N 0 0 306.406 3.110 40 30 DGEBRN CCOc1cc2c(cc1C=C1C(=O)c3ccccc3C1=O)OCO2 ZINC000409095620 528337781 /nfs/dbraw/zinc/33/77/81/528337781.db2.gz HWSNHAYHGQRXRM-UHFFFAOYSA-N 0 0 322.316 3.277 40 30 DGEBRN CCCOc1c(Cl)cc(/C=C2/C(=O)ON=C2C)cc1OC ZINC000408939397 528613070 /nfs/dbraw/zinc/61/30/70/528613070.db2.gz MJPUKAYBVWVJEY-IZZDOVSWSA-N 0 0 309.749 3.454 40 30 DGEBRN COc1ccc([C@@H]2C=C(c3ccccc3)NC(=O)[C@H]2C#N)cc1 ZINC000000031840 545643504 /nfs/dbraw/zinc/64/35/04/545643504.db2.gz DQGRVONWERQDFW-IRXDYDNUSA-N 0 0 304.349 3.089 40 30 DGEBRN C#CCOC(=O)c1ccc(OC)c(OCc2ccc(C)cc2)c1 ZINC000216803543 546263322 /nfs/dbraw/zinc/26/33/22/546263322.db2.gz DQMWJNLWIXHRDK-UHFFFAOYSA-N 0 0 310.349 3.373 40 30 DGEBRN CC(Nc1cccc(C(F)(F)F)c1)=C1C(=O)C=C(C)OC1=O ZINC000104164411 432014819 /nfs/dbraw/zinc/01/48/19/432014819.db2.gz YHYNCYVWROAEQW-UKTHLTGXSA-N 0 0 311.259 3.421 40 30 DGEBRN N#CCCn1cc(C(=O)Nc2ccccn2)c(-c2ccccc2)n1 ZINC000004459107 181110724 /nfs/dbraw/zinc/11/07/24/181110724.db2.gz ZAYQIJNNVMZQCN-UHFFFAOYSA-N 0 0 317.352 3.111 40 30 DGEBRN C[C@]1(O)CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000004721206 181142319 /nfs/dbraw/zinc/14/23/19/181142319.db2.gz HBNWWAPEFHXKKT-QMNUTNMBSA-N 0 0 318.457 3.240 40 30 in-vitro DGEBRN CC/N=C1/Sc2nc3ccc(C)cc3cc2CN1CCCO ZINC000004858390 181164621 /nfs/dbraw/zinc/16/46/21/181164621.db2.gz GRLBBKBRABKDQZ-ISLYRVAYSA-N 0 0 315.442 3.209 40 30 DGEBRN C=CCOC(=O)c1nn(-c2cc(Cl)cc(Cl)c2)nc1C ZINC000073635725 191334086 /nfs/dbraw/zinc/33/40/86/191334086.db2.gz FEMBIULKSZSBAU-UHFFFAOYSA-N 0 0 312.156 3.225 40 30 DGEBRN C#CCOc1ccccc1/C=C1/N=C(c2cccs2)OC1=O ZINC000004997993 181187376 /nfs/dbraw/zinc/18/73/76/181187376.db2.gz YTHSQFOXXXKQHE-ACCUITESSA-N 0 0 309.346 3.105 40 30 DGEBRN CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1ccc(F)cc1 ZINC000005556276 181256750 /nfs/dbraw/zinc/25/67/50/181256750.db2.gz BKNVTIBOFNJBNQ-CYVLTUHYSA-N 0 0 301.317 3.450 40 30 DGEBRN Cc1ccc(C)c(NN=C(C(N)=O)c2nc3ccccc3s2)c1 ZINC000006189851 181318315 /nfs/dbraw/zinc/31/83/15/181318315.db2.gz YPZFKBZVVJAXNX-RCCKNPSSSA-N 0 0 324.409 3.215 40 30 DGEBRN S=C(N/N=C/c1ccccc1)NC12CC3CC(CC(C3)C1)C2 ZINC000006514345 181348739 /nfs/dbraw/zinc/34/87/39/181348739.db2.gz BWRCFVJIJQGTIW-XDHOZWIPSA-N 0 0 313.470 3.453 40 30 DGEBRN CC(C)(C)OC(=O)n1cc(C=O)c2c1cccc2OCC#N ZINC000096024395 193491404 /nfs/dbraw/zinc/49/14/04/193491404.db2.gz HUXYRXXKIWRZOH-UHFFFAOYSA-N 0 0 300.314 3.139 40 30 DGEBRN CCCOC1(NC(=O)c2ccccc2C)C(C)=CC(=O)C=C1C ZINC000016807558 182061301 /nfs/dbraw/zinc/06/13/01/182061301.db2.gz BGWMFPRJBPGGCK-UHFFFAOYSA-N 0 0 313.397 3.323 40 30 DGEBRN Oc1ccccc1CN=NC(=S)Nc1ccc2c[nH]nc2c1 ZINC000017004140 182067579 /nfs/dbraw/zinc/06/75/79/182067579.db2.gz JPCWNKAZRZJWOG-RQZCQDPDSA-N 0 0 311.370 3.000 40 30 DGEBRN C=CCNC(=S)N/N=C\c1nccc(-c2ccccc2)c1C ZINC000017062169 182074049 /nfs/dbraw/zinc/07/40/49/182074049.db2.gz VVVZAAGTQZTHQB-NDENLUEZSA-N 0 0 310.426 3.041 40 30 DGEBRN NN=C1c2ccccc2N=C1OC(=O)Nc1cccc(Cl)c1 ZINC000017124041 182076358 /nfs/dbraw/zinc/07/63/58/182076358.db2.gz HJGSCAJFOXZTPZ-MOSHPQCFSA-N 0 0 314.732 3.295 40 30 in-vitro DGEBRN O/N=C1\CCC=CCC[C@@H]1Sc1nnnn1-c1ccccc1 ZINC000018088772 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30 biogenic,in-vitro DGEBRN CCn1nc(C)c(/N=C/c2ccc(OC)c([N+](=O)[O-])c2)c1C ZINC000408976849 529599341 /nfs/dbraw/zinc/59/93/41/529599341.db2.gz SPRCJJOMCWRGIH-CXUHLZMHSA-N 0 0 302.334 3.187 40 30 DGEBRN CCOc1ccc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)c(C#N)c1 ZINC000225809103 201749922 /nfs/dbraw/zinc/74/99/22/201749922.db2.gz VGKDMKMZMGIPEV-UGSOOPFHSA-N 0 0 316.401 3.491 40 30 DGEBRN COc1cccc(OC)c1CCC(=O)Nc1cccc(C#N)c1 ZINC000225993153 201765260 /nfs/dbraw/zinc/76/52/60/201765260.db2.gz DSNRDQSYTSKBGI-UHFFFAOYSA-N 0 0 310.353 3.147 40 30 DGEBRN CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccs1 ZINC000004540689 181121654 /nfs/dbraw/zinc/12/16/54/181121654.db2.gz YIVCRZDNXMHPCZ-OAHLLOKOSA-N 0 0 313.378 3.233 40 30 DGEBRN O=[N+]([O-])c1ccc(N=NC[C@H]2C[C@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1 ZINC000004610343 181129187 /nfs/dbraw/zinc/12/91/87/181129187.db2.gz DDAXDTFFFWBTPX-AJQVNLNXSA-N 0 0 304.306 3.337 40 30 DGEBRN N#Cc1ccc(OC2CCN(C(=O)C3[C@@H]4CCCC[C@H]34)CC2)cc1 ZINC000073383060 191310711 /nfs/dbraw/zinc/31/07/11/191310711.db2.gz PLZHFOMKFJMHPC-DFNIBXOVSA-N 0 0 324.424 3.364 40 30 DGEBRN C#CCOC(=O)c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000073640229 191335629 /nfs/dbraw/zinc/33/56/29/191335629.db2.gz HQRWIPVRQJNPDJ-UHFFFAOYSA-N 0 0 305.673 3.298 40 30 DGEBRN O=C(/C=C/c1ccc2c(c1)OCO2)c1cc2ccccc2oc1=O ZINC000005518156 181252665 /nfs/dbraw/zinc/25/26/65/181252665.db2.gz FOJLOACGYYXPBH-FNORWQNLSA-N 0 0 320.300 3.418 40 30 DGEBRN C[C@@H]1CN=C(Nc2ccccc2NC2=NC[C@H](C)S2)S1 ZINC000005530257 181253617 /nfs/dbraw/zinc/25/36/17/181253617.db2.gz UHGYHTYYXRURLK-AOOOYVTPSA-N 0 0 306.460 3.111 40 30 DGEBRN COc1ccc(C2=C[C@H](c3ccccc3)C(C#N)=C(N)N2)cc1 ZINC000005988136 181303419 /nfs/dbraw/zinc/30/34/19/181303419.db2.gz UIEZZNHJFNGUSI-IAGOWNOFSA-N 0 0 303.365 3.330 40 30 DGEBRN CCOc1cc(C#N)ccc1OCC(=O)Nc1ccccc1F ZINC000006541230 181352810 /nfs/dbraw/zinc/35/28/10/181352810.db2.gz JAXVVLHSMFCJPA-UHFFFAOYSA-N 0 0 314.316 3.114 40 30 DGEBRN C=CCSc1[nH]c(=O)cc(C)c1C(=O)Nc1ccccc1 ZINC000006589236 181358131 /nfs/dbraw/zinc/35/81/31/181358131.db2.gz ZNLMJHUESWFORX-UHFFFAOYSA-N 0 0 300.383 3.214 40 30 DGEBRN CCSc1nc(N)c(C#N)c(Cc2ccccc2Cl)n1 ZINC000223665645 201650954 /nfs/dbraw/zinc/65/09/54/201650954.db2.gz UBNDRJJXZUHEGF-UHFFFAOYSA-N 0 0 304.806 3.287 40 30 DGEBRN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000005764324 291430357 /nfs/dbraw/zinc/43/03/57/291430357.db2.gz KYLCHXHHSBPYCB-GECNCUIPSA-N 0 0 316.441 3.448 40 30 in-vitro DGEBRN CCC/[NH+]=C(\SCc1ccc(C(=O)[O-])cc1)N1CCCC1 ZINC000015931758 182025275 /nfs/dbraw/zinc/02/52/75/182025275.db2.gz YDVAYMLHFFEGPJ-MSUUIHNZSA-N 0 0 306.431 3.480 40 30 DGEBRN COc1cc(OC)cc(C(=O)Sc2nc(C)ccc2C#N)c1 ZINC000016768231 182060091 /nfs/dbraw/zinc/06/00/91/182060091.db2.gz DESDEVNAGHANAJ-UHFFFAOYSA-N 0 0 314.366 3.211 40 30 DGEBRN COc1cc(O)c(C(=O)/C=C\c2ccccc2)c(O)c1OC ZINC000017060877 182074072 /nfs/dbraw/zinc/07/40/72/182074072.db2.gz KVDNSLPRNTZIKF-HJWRWDBZSA-N 0 0 300.310 3.011 40 30 biogenic,in-vitro DGEBRN COc1ccc(/C=C\C(=O)c2c(O)ccc(OC)c2OC)cc1 ZINC000017352248 182083942 /nfs/dbraw/zinc/08/39/42/182083942.db2.gz WXNMBICJBTXURA-TWGQIWQCSA-N 0 0 314.337 3.314 40 30 DGEBRN C/C(=N\O)c1sc(-c2nc(C)c(/C(C)=N\O)s2)nc1C ZINC000017211667 182079817 /nfs/dbraw/zinc/07/98/17/182079817.db2.gz CGLXPXSSJZXUCA-BSHIDLADSA-N 0 0 310.404 3.280 40 30 DGEBRN CCCCNC(=S)N(C)/N=C/c1ccc(N2CCCC2)cc1 ZINC000036843839 182848130 /nfs/dbraw/zinc/84/81/30/182848130.db2.gz OREPVLOOKLDGJI-XMHGGMMESA-N 0 0 318.490 3.227 40 30 DGEBRN CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(C#N)c(F)c2)C1 ZINC000039954324 183023714 /nfs/dbraw/zinc/02/37/14/183023714.db2.gz ZTRGQRCVWHUITC-CYBMUJFWSA-N 0 0 306.337 3.086 40 30 DGEBRN Cc1sc(NC(=O)c2ccc3nsnc3c2)c(C#N)c1C ZINC000059294620 184136511 /nfs/dbraw/zinc/13/65/11/184136511.db2.gz CSRPSKXPOKOFEC-UHFFFAOYSA-N 0 0 314.395 3.494 40 30 DGEBRN O=[N+]([O-])c1cccc2ccc(NN=Cc3ccccc3O)nc21 ZINC000005010921 285158617 /nfs/dbraw/zinc/15/86/17/285158617.db2.gz CRPZTTWVPREEJX-YVLHZVERSA-N 0 0 308.297 3.295 40 30 DGEBRN Brc1cccc(-c2ccc(/C=N/n3cnnc3)o2)c1 ZINC000005568522 400088851 /nfs/dbraw/zinc/08/88/51/400088851.db2.gz OWHVWYCOPKEGER-REZTVBANSA-N 0 0 317.146 3.183 40 30 DGEBRN CCNC(=S)N/N=C/c1cn([C@H](C)CC)c2ccccc12 ZINC000006224289 400091161 /nfs/dbraw/zinc/09/11/61/400091161.db2.gz NCNDQKHVDSOVES-SGEFVQMOSA-N 0 0 302.447 3.430 40 30 DGEBRN COC(=O)c1ccc(CN=Nc2ccc(C(F)(F)F)cn2)cc1 ZINC000006297277 400092195 /nfs/dbraw/zinc/09/21/95/400092195.db2.gz GKTKCUHFAWTAMR-DNTJNYDQSA-N 0 0 323.274 3.333 40 30 DGEBRN CCOC(=O)c1ccc(/N=C2\c3ccccc3N(CC)C2=O)cc1 ZINC000006497002 400092556 /nfs/dbraw/zinc/09/25/56/400092556.db2.gz DYDBFLIVROYJCI-LVZFUZTISA-N 0 0 322.364 3.351 40 30 DGEBRN O=C[C@H]1[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000225666816 400957948 /nfs/dbraw/zinc/95/79/48/400957948.db2.gz YYFWHOWYBRBCND-HRCADAONSA-N 0 0 320.797 3.095 40 30 DGEBRN O=C[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000225666926 400958137 /nfs/dbraw/zinc/95/81/37/400958137.db2.gz IWTFHVZSBBEJHM-ARFHVFGLSA-N 0 0 320.797 3.095 40 30 DGEBRN CCc1ccc(-n2nc(C#N)c(N3CCCC[C@H]3CC)n2)cc1 ZINC000256047545 401107774 /nfs/dbraw/zinc/10/77/74/401107774.db2.gz NATODFYPFKHIKY-OAHLLOKOSA-N 0 0 309.417 3.470 40 30 DGEBRN COc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000408594556 229628520 /nfs/dbraw/zinc/62/85/20/229628520.db2.gz UARFDZXCTMZJEN-LICLKQGHSA-N 0 0 300.314 3.463 40 30 DGEBRN O=[N+]([O-])c1cccnc1N=NCc1cccc(Br)c1 ZINC000409097827 229634816 /nfs/dbraw/zinc/63/48/16/229634816.db2.gz OCXVIMZTGMIQRF-OVCLIPMQSA-N 0 0 321.134 3.198 40 30 DGEBRN CCCCNC(=S)N(C)/N=C/c1ccccc1OC(F)F ZINC000003320418 262510579 /nfs/dbraw/zinc/51/05/79/262510579.db2.gz SJQQGFHAJGKQBR-VCHYOVAHSA-N 0 0 315.389 3.228 40 30 DGEBRN CN1c2ccccc2C(=NN=c2[nH]c3ccccc3s2)C1=O ZINC000012682331 425734846 /nfs/dbraw/zinc/73/48/46/425734846.db2.gz AGAGGLWPJTWXOL-NBVRZTHBSA-N 0 0 308.366 3.089 40 30 DGEBRN O=c1c(C=NNc2ccc([N+](=O)[O-])cc2)coc2ccccc12 ZINC000004855215 275042850 /nfs/dbraw/zinc/04/28/50/275042850.db2.gz WYRRLCAKWTYGOD-RQZCQDPDSA-N 0 0 309.281 3.147 40 30 DGEBRN C=CCNc1nc2c3c4c(sc3nc(C)n2n1)C[C@@H](C)CC4 ZINC000028444073 275432015 /nfs/dbraw/zinc/43/20/15/275432015.db2.gz IMHXBHBVTKEBDP-VIFPVBQESA-N 0 0 313.430 3.370 40 30 DGEBRN O=C(Oc1ccc(/C=N/O)cc1)c1ccccc1Br ZINC000000318513 431165336 /nfs/dbraw/zinc/16/53/36/431165336.db2.gz JEMUPBOCTJUVCJ-CXUHLZMHSA-N 0 0 320.142 3.476 40 30 DGEBRN Cc1ccc2nc(SCC(=O)OC(C)C)c(C#N)cc2c1 ZINC000000416646 431178740 /nfs/dbraw/zinc/17/87/40/431178740.db2.gz VDCAVBKAHRVZEQ-UHFFFAOYSA-N 0 0 300.383 3.459 40 30 DGEBRN CC(=O)Nc1cccc(OCCCOc2cccc(C#N)c2)c1 ZINC000001579077 431230713 /nfs/dbraw/zinc/23/07/13/431230713.db2.gz QILBXJSJZGAPEA-UHFFFAOYSA-N 0 0 310.353 3.365 40 30 DGEBRN COc1ccc(S[C@@H]2CCCC[C@H]2OS(C)(=O)=O)cc1 ZINC000001725375 431237363 /nfs/dbraw/zinc/23/73/63/431237363.db2.gz YWEAYMFJVHGMNQ-ZIAGYGMSSA-N 0 0 316.444 3.075 40 30 DGEBRN C=CCNC(=O)c1ccccc1NC(=O)CCc1ccccc1 ZINC000006295782 431313998 /nfs/dbraw/zinc/31/39/98/431313998.db2.gz RUTMTUBJCRVNHB-UHFFFAOYSA-N 0 0 308.381 3.174 40 30 DGEBRN CC(=O)/C(=C\c1c(Cl)cccc1Cl)C(=O)CC[NH+](C)C ZINC000008655406 431402703 /nfs/dbraw/zinc/40/27/03/431402703.db2.gz DNOIVQPFOASITQ-PKNBQFBNSA-N 0 0 314.212 3.487 40 30 DGEBRN C=CCNC(=O)Cn1c(-c2ccc(OC)cc2)cc2cccnc21 ZINC000012222619 431497258 /nfs/dbraw/zinc/49/72/58/431497258.db2.gz WQFFFTGJPVMMCU-UHFFFAOYSA-N 0 0 321.380 3.014 40 30 DGEBRN Cc1ccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)o1 ZINC000012462503 431510679 /nfs/dbraw/zinc/51/06/79/431510679.db2.gz HGPCPDZFLVJYSG-PDGQHHTCSA-N 0 0 303.793 3.398 40 30 DGEBRN O=C1c2ccccc2-c2ccc(N=C(NO)C(F)(F)F)cc21 ZINC000017421952 280331234 /nfs/dbraw/zinc/33/12/34/280331234.db2.gz JMLUTKJOCBCVLH-UHFFFAOYSA-N 0 0 306.243 3.469 40 30 DGEBRN Cc1ccc(NC2=NC(C)N=C(Nc3ccc(C)cc3)N2)cc1 ZINC000030874456 431746097 /nfs/dbraw/zinc/74/60/97/431746097.db2.gz AMAIFCHSNBXUQW-UHFFFAOYSA-N 0 0 307.401 3.298 40 30 DGEBRN COc1cc(OC)c([N+](=O)[O-])cc1C=NNc1ccccc1 ZINC000082251821 431803852 /nfs/dbraw/zinc/80/38/52/431803852.db2.gz IGOHJJJEUNACOP-MHWRWJLKSA-N 0 0 301.302 3.058 40 30 DGEBRN COc1ccc(-n2nc(-c3ccc(F)cc3)c(C#N)c2N)cc1 ZINC000031892552 431768404 /nfs/dbraw/zinc/76/84/04/431768404.db2.gz HGFNKHWJPJIHKE-UHFFFAOYSA-N 0 0 308.316 3.141 40 30 DGEBRN C#CCC(C#N)(C#N)c1nc(C(C)C)c2c(c1C#N)CCCC2 ZINC000095117571 431922234 /nfs/dbraw/zinc/92/22/34/431922234.db2.gz DYYFUGJLAXALMP-UHFFFAOYSA-N 0 0 302.381 3.264 40 30 DGEBRN N#Cc1ccc2[nH]c([C@H]3CCN(C(=O)C4CCCCC4)C3)nc2c1 ZINC000049168769 431936984 /nfs/dbraw/zinc/93/69/84/431936984.db2.gz NGHPFGUITOHZSN-HNNXBMFYSA-N 0 0 322.412 3.331 40 30 biogenic,in-vitro DGEBRN CCOC(=O)c1c(C)[nH]c(N=Nc2ccc(Cl)cc2)c1C ZINC000100844428 431983315 /nfs/dbraw/zinc/98/33/15/431983315.db2.gz NCIYALMKDYMOMI-XMHGGMMESA-N 0 0 305.765 3.420 40 30 DGEBRN CC(Nc1ccccc1)=C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O ZINC000102850294 431999507 /nfs/dbraw/zinc/99/95/07/431999507.db2.gz CDSZPMMTWNONAM-DDLUMYACSA-N 0 0 322.364 3.038 40 30 DGEBRN C#CCOc1cccc(/C=C2/C(=O)ON=C2c2ccccc2)c1 ZINC000208817233 432639043 /nfs/dbraw/zinc/63/90/43/432639043.db2.gz AKANOWPCTZISDN-GHRIWEEISA-N 0 0 303.317 3.043 40 30 DGEBRN CCCC[C@@](C)(OC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 ZINC000225800881 432699061 /nfs/dbraw/zinc/69/90/61/432699061.db2.gz VJHCNJYKJUQZBP-QGZVFWFLSA-N 0 0 318.373 3.017 40 30 DGEBRN CCC[C@](C)(OCC)C(=O)Nc1ccc(OC(C)=O)cc1C#N ZINC000225822662 432699259 /nfs/dbraw/zinc/69/92/59/432699259.db2.gz SRWKXYSAQCLYDI-KRWDZBQOSA-N 0 0 318.373 3.017 40 30 DGEBRN CCCOc1ccc(NC(=O)[C@](C)(OC)C2CC2)c(C#N)c1 ZINC000225812842 432699393 /nfs/dbraw/zinc/69/93/93/432699393.db2.gz UGXBRBRMQMCORF-QGZVFWFLSA-N 0 0 302.374 3.101 40 30 DGEBRN CCCC[C@](C)(OC)C(=O)Nc1ccc(OCC)c(C#N)c1 ZINC000225800186 432699446 /nfs/dbraw/zinc/69/94/46/432699446.db2.gz KAFYGIOZTUOGOB-KRWDZBQOSA-N 0 0 304.390 3.491 40 30 DGEBRN CC[C@H](C)Oc1ccc(NC(=O)[C@@](C)(OC)C2CC2)c(C#N)c1 ZINC000225812997 432699476 /nfs/dbraw/zinc/69/94/76/432699476.db2.gz 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UBIBSXMTVJAYTQ-ADVLRGOMSA-N 0 0 318.457 3.240 40 30 DGEBRN C[C@@H]1Cc2cc(Br)ccc2N1C(=O)C1(C#N)CC1 ZINC000225991966 279010776 /nfs/dbraw/zinc/01/07/76/279010776.db2.gz QIDUHLIBCVHOJB-SECBINFHSA-N 0 0 305.175 3.030 40 30 DGEBRN CC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1cccc2ccccc21 ZINC000000147759 431134868 /nfs/dbraw/zinc/13/48/68/431134868.db2.gz HQDWQKPIZZYCII-QGZVFWFLSA-N 0 0 304.353 3.309 40 30 DGEBRN Cc1ccc2cc(C#N)c(SCC(=O)N3CCCC3)nc2c1 ZINC000000422302 431177848 /nfs/dbraw/zinc/17/78/48/431177848.db2.gz VBLSGBKPAQBLEP-UHFFFAOYSA-N 0 0 311.410 3.129 40 30 DGEBRN Cn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1O ZINC000001332688 431220792 /nfs/dbraw/zinc/22/07/92/431220792.db2.gz KLTMJRWRSBKVLG-UHFFFAOYSA-N 0 0 322.393 3.352 40 30 DGEBRN C#CCC1=C(C)[C@@H](OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O ZINC000002382934 431252877 /nfs/dbraw/zinc/25/28/77/431252877.db2.gz SMKRKQBMYOFFMU-BHYGNILZSA-N 0 0 300.398 3.449 40 30 in-vitro DGEBRN Cc1ccc(S(=O)(=O)N/N=C2\CC[C@H]3CCCC[C@H]23)cc1 ZINC000004963241 431304182 /nfs/dbraw/zinc/30/41/82/431304182.db2.gz DMMBEHSEYHPDKW-RNHPBGAISA-N 0 0 306.431 3.230 40 30 DGEBRN C=C(C)C[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2CC1=O ZINC000005409489 431309286 /nfs/dbraw/zinc/30/92/86/431309286.db2.gz IWAYHUXQWULHQH-ZBFHGGJFSA-N 0 0 315.413 3.158 40 30 DGEBRN Cc1nc2n(n1)[C@@H](c1cccc(C)c1)C1C(=O)C[C@@H](C)CC1=N2 ZINC000010339519 431461437 /nfs/dbraw/zinc/46/14/37/431461437.db2.gz NUQNVDVZLBSIHL-GTNSWQLSSA-N 0 0 308.385 3.163 40 30 DGEBRN CCOc1cc(C#N)ccc1OCC(=O)Nc1ccccc1C ZINC000013747220 431569221 /nfs/dbraw/zinc/56/92/21/431569221.db2.gz SGARCLFSWQNNJZ-UHFFFAOYSA-N 0 0 310.353 3.283 40 30 DGEBRN COc1ccccc1CN/N=C/c1cc(Cl)c(O)c(OC)c1 ZINC000020761421 431625285 /nfs/dbraw/zinc/62/52/85/431625285.db2.gz YFAOGJIKXWEJOZ-GIJQJNRQSA-N 0 0 320.776 3.187 40 30 DGEBRN CC(C)(C)OC(=O)N1CCC(Sc2cc(C#N)ccn2)CC1 ZINC000085332970 431838262 /nfs/dbraw/zinc/83/82/62/431838262.db2.gz LRVBXAOOMPLXTD-UHFFFAOYSA-N 0 0 319.430 3.445 40 30 DGEBRN Oc1ccc(Cl)cc1/C=N\NC(=S)Nc1ccccc1 ZINC000036621782 431839805 /nfs/dbraw/zinc/83/98/05/431839805.db2.gz OKICBAFRELMEGQ-SXGWCWSVSA-N 0 0 305.790 3.366 40 30 DGEBRN CCOc1cc([C@H](OC[C@H]2CO2)C(F)(F)F)ccc1OC ZINC000095095991 431922281 /nfs/dbraw/zinc/92/22/81/431922281.db2.gz INPQCAZGXJXNSW-MFKMUULPSA-N 0 0 306.280 3.113 40 30 DGEBRN CCCCCCCCCCCCS(=O)(=O)c1nc[nH]n1 ZINC000097965958 431975437 /nfs/dbraw/zinc/97/54/37/431975437.db2.gz CLPZBEOSRITFDN-UHFFFAOYSA-N 0 0 301.456 3.499 40 30 DGEBRN C=CCOCc1cncc2c1CCN(Cc1cccs1)C2 ZINC000096059278 431936707 /nfs/dbraw/zinc/93/67/07/431936707.db2.gz BWSKNNPAVWPUMG-UHFFFAOYSA-N 0 0 300.427 3.404 40 30 DGEBRN Cc1ccc2[nH]c3c(nc(C)n(/N=C/c4ccccc4)c3=O)c2c1 ZINC000000325932 281037250 /nfs/dbraw/zinc/03/72/50/281037250.db2.gz NGUABSZASQVKJN-RGVLZGJSSA-N 0 0 316.364 3.377 40 30 DGEBRN Cc1ccc(C2N=NC(=S)N2N=Cc2cccc(O)c2)cc1 ZINC000252429501 432376865 /nfs/dbraw/zinc/37/68/65/432376865.db2.gz WAJMCSPJAZBCOK-UHFFFAOYSA-N 0 0 310.382 3.130 40 30 DGEBRN Oc1cccc(C=NN2C(=S)N=NC2C2CCCCC2)c1 ZINC000253616964 432401952 /nfs/dbraw/zinc/40/19/52/432401952.db2.gz HOMCFZHDRYHTGR-UHFFFAOYSA-N 0 0 302.403 3.202 40 30 DGEBRN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@@]1(O)CCC2=O ZINC000253617581 432402288 /nfs/dbraw/zinc/40/22/88/432402288.db2.gz XEYANIGWTWXVBC-CGHHPOIWSA-N 0 0 302.414 3.202 40 30 DGEBRN CC(=O)Oc1ccc2oc(=O)c(-c3ccc(C#N)cc3)cc2c1 ZINC000255188477 432408747 /nfs/dbraw/zinc/40/87/47/432408747.db2.gz KCMCJUGLMSYALL-UHFFFAOYSA-N 0 0 305.289 3.257 40 30 DGEBRN NC(=S)N/N=C\c1ccc(-c2ccccc2C(F)(F)F)o1 ZINC000208800308 432639644 /nfs/dbraw/zinc/63/96/44/432639644.db2.gz KJNRZCBZMBXMGL-WSVATBPTSA-N 0 0 313.304 3.133 40 30 DGEBRN C=CCOC(=O)/C=C/c1ccc(Br)c([N+](=O)[O-])c1 ZINC000216929396 432653540 /nfs/dbraw/zinc/65/35/40/432653540.db2.gz PRAZKUWFPYGGSK-GQCTYLIASA-N 0 0 312.119 3.100 40 30 DGEBRN CCOc1ccc(NC(=O)[C@](C)(CC(C)C)OC)cc1C#N ZINC000225793252 432697084 /nfs/dbraw/zinc/69/70/84/432697084.db2.gz UMORDTFFVMGYQB-KRWDZBQOSA-N 0 0 304.390 3.347 40 30 DGEBRN CCCCOc1ccc(NC(=O)[C@](C)(CC)OC)cc1C#N ZINC000225791215 432698095 /nfs/dbraw/zinc/69/80/95/432698095.db2.gz AGWWDXSJRGHLTR-KRWDZBQOSA-N 0 0 304.390 3.491 40 30 DGEBRN COc1ccc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)cc1C#N ZINC000225808500 432699348 /nfs/dbraw/zinc/69/93/48/432699348.db2.gz BHVHUQHCKUOKLV-SJCJKPOMSA-N 0 0 302.374 3.101 40 30 DGEBRN CCC[C@@](C)(OCC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 ZINC000225822693 432699355 /nfs/dbraw/zinc/69/93/55/432699355.db2.gz ZUICOEYSAQJQJQ-QGZVFWFLSA-N 0 0 318.373 3.017 40 30 DGEBRN CCCCOc1ccc(NC(=O)C(C)(C)OCC)c(C#N)c1 ZINC000225815637 432699567 /nfs/dbraw/zinc/69/95/67/432699567.db2.gz HACAMPAXSUMMNZ-UHFFFAOYSA-N 0 0 304.390 3.491 40 30 DGEBRN CC(C)(C)n1nc(OCc2ccc(Cl)cc2)c(C#N)c1N ZINC000225835485 432700299 /nfs/dbraw/zinc/70/02/99/432700299.db2.gz AZQJLRHQVJYRCE-UHFFFAOYSA-N 0 0 304.781 3.324 40 30 DGEBRN COc1ccc(NC(=O)[C@](C)(C#N)c2ccccc2)cc1OC ZINC000225960605 432701970 /nfs/dbraw/zinc/70/19/70/432701970.db2.gz PMHSVZHMYDODNL-GOSISDBHSA-N 0 0 310.353 3.124 40 30 DGEBRN C#CCOC(=O)/C=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 ZINC000226257216 432703301 /nfs/dbraw/zinc/70/33/01/432703301.db2.gz WQXLXQUQCLOQFZ-VQHVLOKHSA-N 0 0 311.293 3.353 40 30 DGEBRN N#Cc1cn(C(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000226361409 432704905 /nfs/dbraw/zinc/70/49/05/432704905.db2.gz WTHZUMIKXKUSLZ-UHFFFAOYSA-N 0 0 305.293 3.304 40 30 DGEBRN C=CCOc1cccc(CN(C)S(=O)(=O)c2ccccc2)c1 ZINC000223722763 432677794 /nfs/dbraw/zinc/67/77/94/432677794.db2.gz WXMGKEAUYQYOFG-UHFFFAOYSA-N 0 0 317.410 3.072 40 30 DGEBRN C=CCSc1nc(N)c(C#N)c(COc2ccccc2C)n1 ZINC000223682809 432678105 /nfs/dbraw/zinc/67/81/05/432678105.db2.gz RWFVIRJRVOJZSU-UHFFFAOYSA-N 0 0 312.398 3.096 40 30 DGEBRN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000224908581 432684528 /nfs/dbraw/zinc/68/45/28/432684528.db2.gz BCMZQTKVJTWZMX-UHFFFAOYSA-N 0 0 321.373 3.216 40 30 DGEBRN Cc1cccc2c1CC2N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000245239220 432824857 /nfs/dbraw/zinc/82/48/57/432824857.db2.gz GOSDXISNGAEMKJ-UHFFFAOYSA-N 0 0 312.285 3.184 40 30 DGEBRN N#CCc1ccc(C(F)(F)F)c(I)c1 ZINC000238570572 432814365 /nfs/dbraw/zinc/81/43/65/432814365.db2.gz WEAKGXBRSYSWHJ-UHFFFAOYSA-N 0 0 311.044 3.376 40 30 DGEBRN Cc1nsc(NC(=O)Cc2ccc3c(c2)CCCC3)c1C#N ZINC000283221297 433695834 /nfs/dbraw/zinc/69/58/34/433695834.db2.gz ZVTBBUXOMUJYEG-UHFFFAOYSA-N 0 0 311.410 3.383 40 30 DGEBRN COCc1cc(C)n(Cc2ccc(F)cc2Cl)c(=O)c1C#N ZINC000408609347 434589414 /nfs/dbraw/zinc/58/94/14/434589414.db2.gz ZSUOELKREIISTB-UHFFFAOYSA-N 0 0 320.751 3.016 40 30 DGEBRN NC(=O)COc1ccc(/C=N\c2cccc(C(F)(F)F)c2)cc1 ZINC000408800631 434592002 /nfs/dbraw/zinc/59/20/02/434592002.db2.gz OBXCPULFIRWPLA-NKVSQWTQSA-N 0 0 322.286 3.320 40 30 DGEBRN COc1ccc(C2=CC(=NNc3ccc(C)cc3)C(=O)O2)cc1 ZINC000408726147 434592380 /nfs/dbraw/zinc/59/23/80/434592380.db2.gz QBLCYMCHEFSHCC-SILNSSARSA-N 0 0 308.337 3.369 40 30 DGEBRN C=CCc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OC ZINC000408749203 434592775 /nfs/dbraw/zinc/59/27/75/434592775.db2.gz FNCLPWNBIJJNCO-ZDLGFXPLSA-N 0 0 312.329 3.173 40 30 DGEBRN Cc1nn(C)c(C)c1/N=C/c1cc(Br)ccc1O ZINC000408978433 434595630 /nfs/dbraw/zinc/59/56/30/434595630.db2.gz ZZZQIUJQNYHEAS-VIZOYTHASA-N 0 0 308.179 3.256 40 30 DGEBRN C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)ON=C1C ZINC000409086798 434597449 /nfs/dbraw/zinc/59/74/49/434597449.db2.gz WYWSKVTXPNKMMX-WDZFZDKYSA-N 0 0 310.136 3.322 40 30 DGEBRN Cc1cc(/N=C/c2cn(CC(N)=O)c3ccccc23)ccc1F ZINC000409385394 434600500 /nfs/dbraw/zinc/60/05/00/434600500.db2.gz KOWYEXMXDPBBBE-ZVBGSRNCSA-N 0 0 309.344 3.325 40 30 DGEBRN N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1 ZINC000009262152 303166614 /nfs/dbraw/zinc/16/66/14/303166614.db2.gz MBVDVFVPZGCJRL-IUODEOHRSA-N 0 0 322.755 3.371 40 30 DGEBRN CCOc1cc(/C=N\O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000015990464 520647893 /nfs/dbraw/zinc/64/78/93/520647893.db2.gz IGWDSCGGTZYQDG-YVLHZVERSA-N 0 0 316.313 3.381 40 30 DGEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC)C2=O)cc1OC ZINC000409325710 526834284 /nfs/dbraw/zinc/83/42/84/526834284.db2.gz ZXHKCGOGHGYYQJ-GXDHUFHOSA-N 0 0 319.382 3.316 40 30 DGEBRN C#CCn1cc(/C=C2/SC(=O)N(CC)C2=O)c2ccccc21 ZINC000409106655 527176878 /nfs/dbraw/zinc/17/68/78/527176878.db2.gz OPYNTPAPTXTDCP-XNTDXEJSSA-N 0 0 310.378 3.331 40 30 DGEBRN CCCCCCCc1nnc(SCC(=O)NC2CC2)n1CC ZINC000408561012 528138583 /nfs/dbraw/zinc/13/85/83/528138583.db2.gz UWOPTPAIIKROSQ-UHFFFAOYSA-N 0 0 324.494 3.182 40 30 DGEBRN N#Cc1cncc(Oc2ccc(I)cc2)c1 ZINC000685937841 549809936 /nfs/dbraw/zinc/80/99/36/549809936.db2.gz WDWUVGHNQNBWIQ-UHFFFAOYSA-N 0 0 322.105 3.350 40 30 DGEBRN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(F)cc1 ZINC000008300528 568422046 /nfs/dbraw/zinc/42/20/46/568422046.db2.gz GUSJCGSSQHSNIT-HEHGZKQESA-N 0 0 319.449 3.009 40 30 biogenic,in-vitro DGEBRN COc1cccc(C(=O)/C=C/c2ccc3nccnc3c2)c1O ZINC000095116821 657434681 /nfs/dbraw/zinc/43/46/81/657434681.db2.gz LKJAHTQHWUEXLO-SOFGYWHQSA-N 0 0 306.321 3.240 40 30 DGEBRN N#Cc1c(N)n(Cc2ccccc2)nc1OCc1ccc(F)cc1 ZINC000225838930 201753954 /nfs/dbraw/zinc/75/39/54/201753954.db2.gz KKEZKEHSCPKFAB-UHFFFAOYSA-N 0 0 322.343 3.103 40 30 DGEBRN CCc1c(N)cc(C#N)n1Cc1ccc(Br)cc1 ZINC000225855348 201755423 /nfs/dbraw/zinc/75/54/23/201755423.db2.gz MAZQAWRXDCAHCR-UHFFFAOYSA-N 0 0 304.191 3.315 40 30 DGEBRN C#CCOC(=O)c1cc([N+](=O)[O-])ccc1N[C@@H]1CCCC[C@H]1C ZINC000226289587 201772634 /nfs/dbraw/zinc/77/26/34/201772634.db2.gz LUSCCSDCSGCKDO-IUODEOHRSA-N 0 0 316.357 3.375 40 30 DGEBRN CCO/C=N\c1ccc(-n2cnc3c2ncnc3Cl)cc1C ZINC000104080106 432013745 /nfs/dbraw/zinc/01/37/45/432013745.db2.gz BEHLDUJTCBAKQA-UKWGHVSLSA-N 0 0 315.764 3.474 40 30 DGEBRN CCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1O ZINC000000138683 180705593 /nfs/dbraw/zinc/70/55/93/180705593.db2.gz UAZDHYKICQEXLE-GZTJUZNOSA-N 0 0 315.398 3.111 40 30 DGEBRN CC[C@H](C)NC(=O)CSc1nc2ccc(C)cc2cc1C#N ZINC000000416723 180781888 /nfs/dbraw/zinc/78/18/88/180781888.db2.gz ZKNIKVFUFDGRCU-LBPRGKRZSA-N 0 0 313.426 3.422 40 30 DGEBRN CCOC(=O)CSc1nc2c(C)cc(C)cc2cc1C#N 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C/C(=N/NC(=S)N1CC2CCC(CC2)C1)c1cccc(C)n1 ZINC000005706970 181274927 /nfs/dbraw/zinc/27/49/27/181274927.db2.gz VJEYGFIUNKNUPI-UYRXBGFRSA-N 0 0 316.474 3.111 40 30 DGEBRN CCN1/C(=N/c2ccccn2)SC[C@@]1(O)c1ccc(C)cc1 ZINC000005928219 181297030 /nfs/dbraw/zinc/29/70/30/181297030.db2.gz URIHMKFBLAMOGI-KAKMCVKYSA-N 0 0 313.426 3.292 40 30 DGEBRN CCOC(=O)c1ccc(N=NCc2ccccc2)c([N+](=O)[O-])c1 ZINC000005953236 181299907 /nfs/dbraw/zinc/29/99/07/181299907.db2.gz XUMRGFQNCUNDLP-GZTJUZNOSA-N 0 0 313.313 3.218 40 30 DGEBRN NC(=S)N/N=C/c1cccc(OCc2ccccc2Cl)c1 ZINC000006132933 181315804 /nfs/dbraw/zinc/31/58/04/181315804.db2.gz OVYNDDDOIWSZIM-GIJQJNRQSA-N 0 0 319.817 3.086 40 30 DGEBRN CC(C)(C)[C@@]1(C)NC(=O)N(Cc2ccc(Cl)cc2C#N)C1=O ZINC000193748742 201117005 /nfs/dbraw/zinc/11/70/05/201117005.db2.gz DJOIFUVZXNJDAE-INIZCTEOSA-N 0 0 319.792 3.068 40 30 DGEBRN Cl/C(=N\c1ccc(Br)cc1)N1CCOCC1 ZINC000019958547 294098678 /nfs/dbraw/zinc/09/86/78/294098678.db2.gz PSGVXWLLUCYCLV-SDNWHVSQSA-N 0 0 303.587 3.008 40 30 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ZINC000005567228 302665149 /nfs/dbraw/zinc/66/51/49/302665149.db2.gz UKSYIUZBLSLUMS-NDENLUEZSA-N 0 0 303.365 3.076 40 30 DGEBRN CC(=O)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@H]3CCC(=O)C=C3CC[C@]21O ZINC000257345900 331965109 /nfs/dbraw/zinc/96/51/09/331965109.db2.gz MTOXZVWSLUDZLD-DNDRQTMDSA-N 0 0 316.441 3.448 40 30 DGEBRN Cc1c(N=C/C=C/c2ccco2)c(=O)n(-c2ccccc2)n1C ZINC000245228003 341286220 /nfs/dbraw/zinc/28/62/20/341286220.db2.gz WBCYBKUPGUTYSY-VOKNQFCUSA-N 0 0 307.353 3.493 40 30 DGEBRN CC(=NNc1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 ZINC000033375183 518453474 /nfs/dbraw/zinc/45/34/74/518453474.db2.gz GYYPUDSYOWXIKT-GDNBJRDFSA-N 0 0 300.274 3.339 40 30 DGEBRN CC(C)(C(=O)Nc1nc[nH]n1)c1ccc(Br)cc1 ZINC000027578765 518505261 /nfs/dbraw/zinc/50/52/61/518505261.db2.gz RDSOKTOBNXWBDB-UHFFFAOYSA-N 0 0 309.167 3.133 40 30 DGEBRN CCNc1nc(CC)c(C(=O)N[C@H](C#N)c2cccs2)s1 ZINC000038218368 520356659 /nfs/dbraw/zinc/35/66/59/520356659.db2.gz NQRFDNJEBWAUBL-SNVBAGLBSA-N 0 0 320.443 3.193 40 30 in-vitro DGEBRN CCCc1ccc(/C=N/NCc2ccc(OC)c(OC)c2)o1 ZINC000020196664 521387448 /nfs/dbraw/zinc/38/74/48/521387448.db2.gz ONFBGJAKKPMDEP-XDHOZWIPSA-N 0 0 302.374 3.373 40 30 DGEBRN S=C(NCCc1ccccc1)N/N=C\c1ccc(Cl)cc1 ZINC000033342876 526384330 /nfs/dbraw/zinc/38/43/30/526384330.db2.gz IHUVKWJPIXDUJR-UNOMPAQXSA-N 0 0 317.845 3.381 40 30 DGEBRN CCCCN1C(=O)[C@@H]2CCC(N=Nc3ccccc3)C[C@H]2C1=O ZINC000108417914 528451553 /nfs/dbraw/zinc/45/15/53/528451553.db2.gz NJHZDCMLNVLLBY-KGGGJSFDSA-N 0 0 313.401 3.040 40 30 DGEBRN C=CCn1c(CC(=O)OCC)cs/c1=N\c1ccc(C)cc1 ZINC000027525962 1193867465 /nfs/dbraw/zinc/86/74/65/1193867465.db2.gz VNMVHGGTMHPCJF-ZCXUNETKSA-N 0 0 316.426 3.382 40 30 DGEBRN N#Cc1cccc(C(=O)Nc2cnn(Cc3cccc(F)c3)c2)c1 ZINC000028303707 1193872858 /nfs/dbraw/zinc/87/28/58/1193872858.db2.gz GVKJRZASUZHVGM-UHFFFAOYSA-N 0 0 320.327 3.194 40 30 DGEBRN CC/N=C1\S/C(=C/c2ccc(OC)c(OC)c2)C(=O)N1CC ZINC000102944408 1199468681 /nfs/dbraw/zinc/46/86/81/1199468681.db2.gz OVOZWPPCFRSIBR-CRPPYINASA-N 0 0 320.414 3.016 40 30 DGEBRN Cc1nn(-c2ccccc2)c(N)c1N=Nc1cccc([N+](=O)[O-])c1 ZINC000111912441 1199638172 /nfs/dbraw/zinc/63/81/72/1199638172.db2.gz CTLAHSFRFBSFAD-WBRBSAKNSA-N 0 0 322.328 3.236 40 30 DGEBRN COc1ccc(C2(C#N)CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000079031189 185147477 /nfs/dbraw/zinc/14/74/77/185147477.db2.gz IHUDJNONRNRXII-UHFFFAOYSA-N 0 0 316.401 3.487 40 30 DGEBRN CC[C@H](C)Oc1ccc(NC(=O)[C@](C)(OC)C2CC2)c(C#N)c1 ZINC000225813033 201750768 /nfs/dbraw/zinc/75/07/68/201750768.db2.gz UFONKEPHGUHDPS-KPZWWZAWSA-N 0 0 316.401 3.489 40 30 DGEBRN N#Cc1c(N)nc(SCc2ccccc2)nc1C(F)(F)F ZINC000225894426 201761086 /nfs/dbraw/zinc/76/10/86/201761086.db2.gz CAPINTQQNXBLQT-UHFFFAOYSA-N 0 0 310.304 3.242 40 30 DGEBRN C#CCOC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1 ZINC000226290957 201772893 /nfs/dbraw/zinc/77/28/93/201772893.db2.gz DIAVCWFZJZMXMC-UHFFFAOYSA-N 0 0 304.301 3.250 40 30 DGEBRN CCCCCCCCCNC(=O)C(=O)NCc1ccccc1 ZINC000103754062 432012291 /nfs/dbraw/zinc/01/22/91/432012291.db2.gz ORKZPLNLBQJXIL-UHFFFAOYSA-N 0 0 304.434 3.170 40 30 DGEBRN C[C@H]1C2=CC(=O)CC[C@](C)(O2)[C@H]2CC[C@@]3(C)[C@@H](O)CC[C@H]3[C@H]12 ZINC000104068668 432014112 /nfs/dbraw/zinc/01/41/12/432014112.db2.gz XVUYQLZEPVZWCY-LGGODASRSA-N 0 0 304.430 3.462 40 30 DGEBRN O=C(Cc1nc2ccc(Cl)cc2[nH]c1=O)c1cccc(O)c1 ZINC000104238274 432015919 /nfs/dbraw/zinc/01/59/19/432015919.db2.gz NKSMEGYPDUSHRP-ZSOIEALJSA-N 0 0 314.728 3.176 40 30 DGEBRN CC(=O)C=C1NC(C(=O)c2ccccc2)=CN[C@H]1c1ccccc1 ZINC000104272956 432016594 /nfs/dbraw/zinc/01/65/94/432016594.db2.gz WFPHMKZCSBAOBH-WPNIOXTASA-N 0 0 318.376 3.118 40 30 DGEBRN C=C1[C@@H]2C[C@@H](C[C@H]2NS(=O)(=O)c2ccc(C)cc2)C1(C)C ZINC000003852081 181050090 /nfs/dbraw/zinc/05/00/90/181050090.db2.gz CTPRTHUOQXVXOZ-CWRNSKLLSA-N 0 0 305.443 3.264 40 30 DGEBRN C=CCOC(=O)CSc1nc2ccc(NC(C)=O)cc2s1 ZINC000003847036 181049061 /nfs/dbraw/zinc/04/90/61/181049061.db2.gz IHZRUKUYTGSODD-UHFFFAOYSA-N 0 0 322.411 3.076 40 30 DGEBRN C=CCN1/C(=N/c2cccnc2)SC[C@]1(O)c1ccccc1 ZINC000004138560 181078261 /nfs/dbraw/zinc/07/82/61/181078261.db2.gz ZSXQXEVSZAXWPQ-DOMQTXCISA-N 0 0 311.410 3.149 40 30 DGEBRN COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1OC ZINC000004252560 181088583 /nfs/dbraw/zinc/08/85/83/181088583.db2.gz KVDNSLPRNTZIKF-CMDGGOBGSA-N 0 0 300.310 3.011 40 30 biogenic,in-vitro DGEBRN COc1ccc(C2N=NC(=S)N2N=Cc2cccs2)cc1 ZINC000004680461 181135825 /nfs/dbraw/zinc/13/58/25/181135825.db2.gz TUOUSXIDTKJBOO-DHDCSXOGSA-N 0 0 316.411 3.186 40 30 DGEBRN COc1cccc(C=NN2C(=S)N=NC2c2ccc(C)cc2)c1 ZINC000006032888 181307148 /nfs/dbraw/zinc/30/71/48/181307148.db2.gz DFBVMZYDXSFUIN-WQRHYEAKSA-N 0 0 324.409 3.433 40 30 DGEBRN O=[N+]([O-])c1ccc(N=NCc2c(O)ccc3ccccc32)nc1 ZINC000006045827 181307647 /nfs/dbraw/zinc/30/76/47/181307647.db2.gz HGHRJXYLWZISLR-VCHYOVAHSA-N 0 0 308.297 3.295 40 30 DGEBRN COc1ccc2nc(Cl)c(C=C(C(C)=O)C(C)=O)cc2c1 ZINC000006303948 181327958 /nfs/dbraw/zinc/32/79/58/181327958.db2.gz LWCABJMQALCGIF-UHFFFAOYSA-N 0 0 303.745 3.458 40 30 DGEBRN CCO[C@H]1Oc2ccccc2C(=O)C1=CNc1ccc(O)cc1 ZINC000006418452 181339897 /nfs/dbraw/zinc/33/98/97/181339897.db2.gz BMWJLHQCAYVVIT-RXBGNRNISA-N 0 0 311.337 3.326 40 30 DGEBRN Cc1cc(C)nc(N=NCc2c(F)c(F)c(F)c(F)c2F)n1 ZINC000006672188 181368846 /nfs/dbraw/zinc/36/88/46/181368846.db2.gz AUZQDUGKOFZFMS-RMOCHZDMSA-N 0 0 316.233 3.235 40 30 DGEBRN CCOC(=O)c1c2c(sc1-n1cccc1C#N)CCCC2 ZINC000223743881 201655154 /nfs/dbraw/zinc/65/51/54/201655154.db2.gz AEIUEQNBCUEMPZ-UHFFFAOYSA-N 0 0 300.383 3.466 40 30 DGEBRN O/N=C(/C[C@@H](c1ccccc1)N1CCOCC1)c1ccccc1 ZINC000017130930 182076527 /nfs/dbraw/zinc/07/65/27/182076527.db2.gz CLBRIJPWPBXYOT-HQMFNGAOSA-N 0 0 310.397 3.329 40 30 DGEBRN CCCc1nn2c(ncc(C#N)c2N)c1-c1cccc(Cl)c1 ZINC000020636019 182239926 /nfs/dbraw/zinc/23/99/26/182239926.db2.gz ORGGONYKFNOWES-UHFFFAOYSA-N 0 0 311.776 3.456 40 30 DGEBRN COc1ccc(C(C)=NNc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000020926929 182254321 /nfs/dbraw/zinc/25/43/21/182254321.db2.gz SMKBGYBYOIPMKA-GZTJUZNOSA-N 0 0 315.329 3.448 40 30 DGEBRN NN=C1c2ccccc2N=C1OC(=O)Nc1cccc(Cl)c1 ZINC000100134889 193795125 /nfs/dbraw/zinc/79/51/25/193795125.db2.gz HJGSCAJFOXZTPZ-DEDYPNTBSA-N 0 0 314.732 3.295 40 30 in-vitro DGEBRN COc1cc(C=NNc2cccc3cccnc32)cc(OC)c1O ZINC000039935630 183023202 /nfs/dbraw/zinc/02/32/02/183023202.db2.gz TUZYUBDWZPMAMO-JAIQZWGSSA-N 0 0 323.352 3.404 40 30 DGEBRN Cc1cc(Cl)cc(-n2nc([C@H]3CCCO3)c(C#N)c2N)c1 ZINC000039955538 183024267 /nfs/dbraw/zinc/02/42/67/183024267.db2.gz OXKKEUBIVCQBBX-CYBMUJFWSA-N 0 0 302.765 3.140 40 30 DGEBRN COc1ccc(-n2nc(-c3ccccc3F)c(C#N)c2N)cc1 ZINC000039955001 183024439 /nfs/dbraw/zinc/02/44/39/183024439.db2.gz XOZGKLCUTNBSIX-UHFFFAOYSA-N 0 0 308.316 3.141 40 30 DGEBRN Cc1ccc(Cl)cc1-n1nc([C@H]2CCCO2)c(C#N)c1N ZINC000039955534 183024538 /nfs/dbraw/zinc/02/45/38/183024538.db2.gz MJPYCLBJPIRICV-CYBMUJFWSA-N 0 0 302.765 3.140 40 30 DGEBRN N#Cc1ccc(CSCC(=O)NCCc2ccccc2)cc1 ZINC000058236610 184093446 /nfs/dbraw/zinc/09/34/46/184093446.db2.gz HOCVVOOUMDMTIE-UHFFFAOYSA-N 0 0 310.422 3.150 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C=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OCC)c1OC ZINC000409090631 434598558 /nfs/dbraw/zinc/59/85/58/434598558.db2.gz MPFFUPLFZLXXJR-ZROIWOOFSA-N 0 0 301.342 3.139 40 30 DGEBRN COc1ccccc1C=NN1C(=S)N=NC1c1ccccc1 ZINC000253616976 534003888 /nfs/dbraw/zinc/00/38/88/534003888.db2.gz KOCCIGOOMYPEDU-UHFFFAOYSA-N 0 0 310.382 3.125 40 30 DGEBRN COc1ccc(OC)c(C2=CC(=NNc3ccccc3)C(=O)O2)c1 ZINC000408724664 534227931 /nfs/dbraw/zinc/22/79/31/534227931.db2.gz DJHXMOHRHNIDAD-HKWRFOASSA-N 0 0 324.336 3.070 40 30 DGEBRN c1[nH]c2ccccc2c1CN=Nc1nncc(-c2ccccc2)n1 ZINC000015015396 518380103 /nfs/dbraw/zinc/38/01/03/518380103.db2.gz IOGQIEBZPXIYLY-JAIQZWGSSA-N 0 0 314.352 3.466 40 30 DGEBRN C=CCOC(=O)c1ccc(OCc2cccnc2)c(OCC)c1 ZINC000073089676 518978441 /nfs/dbraw/zinc/97/84/41/518978441.db2.gz PMHMUWLORZLKDT-UHFFFAOYSA-N 0 0 313.353 3.402 40 30 DGEBRN CCOc1cccc(NC(=O)[C@@H](C#N)Cc2cccs2)c1 ZINC000000419762 521394624 /nfs/dbraw/zinc/39/46/24/521394624.db2.gz OVVWWKGZJSDZQH-GFCCVEGCSA-N 0 0 300.383 3.468 40 30 DGEBRN Cc1ccc(/C=N/N(C)CN(C)/N=C/c2ccc(C)cc2)cc1 ZINC000008616288 525964200 /nfs/dbraw/zinc/96/42/00/525964200.db2.gz PHQNESMLWZPDRL-KVVJQUGZSA-N 0 0 308.429 3.493 40 30 DGEBRN O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)c(O)c1 ZINC000013341088 527597252 /nfs/dbraw/zinc/59/72/52/527597252.db2.gz IWGKJEFGMDTVIL-DUXPYHPUSA-N 0 0 312.365 3.494 40 30 biogenic,in-vitro DGEBRN CCCCCCCCOc1ccc(N2C(=O)COCC2=O)cc1 ZINC000103753441 528132684 /nfs/dbraw/zinc/13/26/84/528132684.db2.gz DSYKQBBIGBVLRU-UHFFFAOYSA-N 0 0 319.401 3.316 40 30 DGEBRN CCOc1ccc(/N=C\c2ccc(OCC(=O)OC)cc2)cc1 ZINC000408998882 528374433 /nfs/dbraw/zinc/37/44/33/528374433.db2.gz JGDQUXPZBHMCCN-UNOMPAQXSA-N 0 0 313.353 3.388 40 30 DGEBRN N#Cc1cccc(NC(=S)Nc2ccc3c(c2)OCCO3)c1 ZINC000017449255 622337124 /nfs/dbraw/zinc/33/71/24/622337124.db2.gz FRXVVDKJMSDHQX-UHFFFAOYSA-N 0 0 311.366 3.138 40 30 DGEBRN C#CCOc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000008570564 627574452 /nfs/dbraw/zinc/57/44/52/627574452.db2.gz YKZSOZHLXNMWAO-UHFFFAOYSA-N 0 0 321.292 3.324 40 30 DGEBRN CC/N=C1\S/C(=C/c2ccc(N(C)C)cc2)C(=O)N1CC ZINC000109596769 1176253024 /nfs/dbraw/zinc/25/30/24/1176253024.db2.gz BBRBJXSOFOJXKS-ONKHVRGJSA-N 0 0 303.431 3.065 40 30 DGEBRN O=C1N/C(=N/c2ccccc2F)S/C1=C/c1ccc(O)cc1 ZINC000110700996 1177623640 /nfs/dbraw/zinc/62/36/40/1177623640.db2.gz OHJAGAAMBAWEFA-NTEUORMPSA-N 0 0 314.341 3.423 40 30 DGEBRN C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cccc(C#N)c1 ZINC001537958143 1188110411 /nfs/dbraw/zinc/11/04/11/1188110411.db2.gz UMPBCTDPXWRXSY-CYBMUJFWSA-N 0 0 301.390 3.004 40 30 DGEBRN O=C1CCCC2=C1[C@H](c1ccccc1C(F)(F)F)NC(=O)N2 ZINC000028629363 1193873991 /nfs/dbraw/zinc/87/39/91/1193873991.db2.gz ZNMWOPMXJFJHHS-ZDUSSCGKSA-N 0 0 310.275 3.066 40 30 DGEBRN CCCCCCCCCCOC(=O)CC[NH2+][C@@H](C)C(=O)[O-] ZINC000103007067 432001809 /nfs/dbraw/zinc/00/18/09/432001809.db2.gz HYFUMNNWPYSRLY-AWEZNQCLSA-N 0 0 301.427 3.123 40 30 DGEBRN CCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC)cc1C#N ZINC000225822340 201751609 /nfs/dbraw/zinc/75/16/09/201751609.db2.gz LEJAGAZTDHKPSN-QGZVFWFLSA-N 0 0 304.390 3.491 40 30 DGEBRN CCCO[C@@](C)(CC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 ZINC000225839736 201754833 /nfs/dbraw/zinc/75/48/33/201754833.db2.gz SJEQCMZFXNSCKX-KRWDZBQOSA-N 0 0 318.373 3.017 40 30 DGEBRN CCCO[C@@](C)(C(=O)Nc1ccc(OC)c(C#N)c1)C1CC1 ZINC000225858154 201756330 /nfs/dbraw/zinc/75/63/30/201756330.db2.gz FCQVJQDUAOUWOB-QGZVFWFLSA-N 0 0 302.374 3.101 40 30 DGEBRN CC1CCN(c2ccc(NC(=O)C(F)(F)F)cc2C#N)CC1 ZINC000226280255 201772411 /nfs/dbraw/zinc/77/24/11/201772411.db2.gz CHNARTYFIQZDOM-UHFFFAOYSA-N 0 0 311.307 3.295 40 30 DGEBRN O=C1C(=Cc2ccccc2)C(=O)C(CCc2ccccc2)=C1O ZINC000104141513 432014785 /nfs/dbraw/zinc/01/47/85/432014785.db2.gz RIIOFXCSIBZUIM-VAFHRPCXSA-N 0 0 304.345 3.040 40 30 DGEBRN CSC(/N=C\N(C)C)=N\N=C/c1c(F)cccc1Cl ZINC000104244969 432015737 /nfs/dbraw/zinc/01/57/37/432015737.db2.gz LDGWMPWHYWHBNU-WUNMSBFTSA-N 0 0 300.790 3.122 40 30 DGEBRN COc1cc(/C=N\c2ccc3c(c2)OCO3)cc(OC)c1OC ZINC000104265313 432016407 /nfs/dbraw/zinc/01/64/07/432016407.db2.gz LMCCUEZRSJXOHE-NVMNQCDNSA-N 0 0 315.325 3.192 40 30 DGEBRN O=C(C=Cc1ccccc1)C1=C(O)C(=O)O[C@H]1c1ccccc1 ZINC000004430456 181108812 /nfs/dbraw/zinc/10/88/12/181108812.db2.gz BJHGFNLSROBBMY-DXRVJIQQSA-N 0 0 306.317 3.379 40 30 DGEBRN NC(=S)N/N=C(\c1ccccc1)c1cccc2ccccc21 ZINC000005329068 181230177 /nfs/dbraw/zinc/23/01/77/181230177.db2.gz WRSRYBGZBNPZCA-LVZFUZTISA-N 0 0 305.406 3.425 40 30 DGEBRN CC/N=C1\S/C(=C/c2cn(C)c3ccccc23)C(=O)N1CC ZINC000005520157 181253153 /nfs/dbraw/zinc/25/31/53/181253153.db2.gz DVAHDRBSNLHDOQ-RUCSPORFSA-N 0 0 313.426 3.490 40 30 DGEBRN O=C(/C=C/c1ccc2c(c1)OCO2)/C=C\c1ccc2c(c1)OCO2 ZINC000005698997 181274317 /nfs/dbraw/zinc/27/43/17/181274317.db2.gz UHDVKUQJNWLHLT-SOSXVSKCSA-N 0 0 322.316 3.440 40 30 DGEBRN C#CCOc1ccccc1/C=C1/N=C(c2ccccc2)OC1=O ZINC000005826398 181286968 /nfs/dbraw/zinc/28/69/68/181286968.db2.gz RNRVPCXNIBTYBH-DTQAZKPQSA-N 0 0 303.317 3.043 40 30 DGEBRN COc1ccccc1NC(=S)N/N=C/c1sccc1C ZINC000006257142 181323571 /nfs/dbraw/zinc/32/35/71/181323571.db2.gz UKCJJYCGMYBNHU-OQLLNIDSSA-N 0 0 305.428 3.386 40 30 DGEBRN C#CCOc1ccc2ccccc2c1C=C1SC(=O)NC1=O ZINC000006261679 181324144 /nfs/dbraw/zinc/32/41/44/181324144.db2.gz ZPUMFJNNRZXLBT-XNTDXEJSSA-N 0 0 309.346 3.176 40 30 DGEBRN C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)CC[C@]35C)[C@@H]1CC[C@@H]2O ZINC000006500192 181346408 /nfs/dbraw/zinc/34/64/08/181346408.db2.gz FNRMBSNOUHBOND-VUNIDFEISA-N 0 0 304.430 3.090 40 30 DGEBRN C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 ZINC000224685272 201678859 /nfs/dbraw/zinc/67/88/59/201678859.db2.gz VILAQUYOOPACFF-UHFFFAOYSA-N 0 0 317.410 3.385 40 30 DGEBRN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000004403986 291430713 /nfs/dbraw/zinc/43/07/13/291430713.db2.gz UBIBSXMTVJAYTQ-OWLVHUDESA-N 0 0 318.457 3.240 40 30 in-vitro DGEBRN CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1O ZINC000095936572 193451284 /nfs/dbraw/zinc/45/12/84/193451284.db2.gz KBFMVJHKOBUUHQ-YBEGLDIGSA-N 0 0 301.302 3.145 40 30 DGEBRN Ic1ccc(/C=N/N=C/c2ccco2)cc1 ZINC000016919241 182064403 /nfs/dbraw/zinc/06/44/03/182064403.db2.gz CVWNSAVIRMTBTK-VOMDNODZSA-N 0 0 324.121 3.337 40 30 DGEBRN CC(=O)Nc1ccc(/C=N\N=C/c2ccc(NC(C)=O)cc2)cc1 ZINC000017024139 182068370 /nfs/dbraw/zinc/06/83/70/182068370.db2.gz IJZPLXLJPCGXJX-YZLQMOBTSA-N 0 0 322.368 3.056 40 30 DGEBRN CCOC(=O)/C=C(\C)SC1=CC(=O)c2ccccc2C1=O ZINC000017064480 182074316 /nfs/dbraw/zinc/07/43/16/182074316.db2.gz IZGDZQDQPKJZKG-CSKARUKUSA-N 0 0 302.351 3.150 40 30 DGEBRN CO/N=C/c1csc(N(C(C)=O)c2cccc(C)c2C)n1 ZINC000017696802 182085304 /nfs/dbraw/zinc/08/53/04/182085304.db2.gz CFLJQOSSUVEXTD-LZYBPNLTSA-N 0 0 303.387 3.425 40 30 DGEBRN CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O ZINC000019848184 182156721 /nfs/dbraw/zinc/15/67/21/182156721.db2.gz LESHKYOXMGUUAJ-UHFFFAOYSA-N 0 0 309.369 3.186 40 30 DGEBRN Cc1ccn(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)n1 ZINC000028303513 182519589 /nfs/dbraw/zinc/51/95/89/182519589.db2.gz KMRHGNNERMNXTP-UHFFFAOYSA-N 0 0 302.337 3.305 40 30 DGEBRN C=CCn1c(CCCNC(=O)c2ccco2)nc2ccccc21 ZINC000005235814 256518745 /nfs/dbraw/zinc/51/87/45/256518745.db2.gz UEJAWUIDJLEFKX-UHFFFAOYSA-N 0 0 309.369 3.178 40 30 DGEBRN N#CCc1ccc(NC(=S)NCCCOC2CCCC2)cc1 ZINC000225619397 256596498 /nfs/dbraw/zinc/59/64/98/256596498.db2.gz JBASNRLIBUMONF-UHFFFAOYSA-N 0 0 317.458 3.388 40 30 DGEBRN Cc1ccc([C@@H]2[C@@H](C=O)[C@H]2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000252516719 257106586 /nfs/dbraw/zinc/10/65/86/257106586.db2.gz WBQKXRNESJCULQ-KZNAEPCWSA-N 0 0 314.406 3.058 40 30 DGEBRN CCc1ccc([C@@H]2[C@H](C=O)[C@H]2S(=O)(=O)c2ccccc2)cc1 ZINC000242722746 257120372 /nfs/dbraw/zinc/12/03/72/257120372.db2.gz XTUASSYGRGTCIO-RCCFBDPRSA-N 0 0 314.406 3.004 40 30 DGEBRN CCOC(C#Cc1cnccc1NC(=O)OC(C)(C)C)OCC ZINC000072206952 257128303 /nfs/dbraw/zinc/12/83/03/257128303.db2.gz LBWOCKVASBNVNY-UHFFFAOYSA-N 0 0 320.389 3.179 40 30 DGEBRN CC(C)C(=O)[C@@H](C(=O)Nc1ccccc1)[C@@H](C=O)c1ccccc1 ZINC000114367553 400386698 /nfs/dbraw/zinc/38/66/98/400386698.db2.gz PUVFTZPTKHFDCC-ROUUACIJSA-N 0 0 323.392 3.449 40 30 DGEBRN N#C[C@H]1[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000225661513 400959044 /nfs/dbraw/zinc/95/90/44/400959044.db2.gz HUQBTTGQIROQLR-HRCADAONSA-N 0 0 317.797 3.419 40 30 DGEBRN Cc1ccc([C@@H]2[C@@H]3CCCC=C3[C@H](C#N)[C@@H](N)C2(C#N)C#N)s1 ZINC000247847409 401062613 /nfs/dbraw/zinc/06/26/13/401062613.db2.gz TULYKGHQHPYCEF-YQFWSFKMSA-N 0 0 322.437 3.381 40 30 DGEBRN CCN(Cc1ccccc1)c1nn(-c2ccccc2C)nc1C#N ZINC000256046085 401107958 /nfs/dbraw/zinc/10/79/58/401107958.db2.gz CPJGJDMQJXIZBV-UHFFFAOYSA-N 0 0 317.396 3.474 40 30 DGEBRN N#Cc1nn(-c2ccc(Cl)cc2)nc1N1CCCCCC1 ZINC000256049216 401108799 /nfs/dbraw/zinc/10/87/99/401108799.db2.gz YXMMOBZFMORCNL-UHFFFAOYSA-N 0 0 301.781 3.173 40 30 DGEBRN N#Cc1c(N)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c2c1CCCC2 ZINC000006392250 274918106 /nfs/dbraw/zinc/91/81/06/274918106.db2.gz KESCTIMUZOIRIZ-UHFFFAOYSA-N 0 0 318.336 3.466 40 30 DGEBRN CC(C)N1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2)C1=O ZINC000105455380 275652720 /nfs/dbraw/zinc/65/27/20/275652720.db2.gz UDOQKDQAXBESCX-KNTRCKAVSA-N 0 0 324.340 3.166 40 30 DGEBRN CCOC(=O)CSc1nc2c(C)c(C)ccc2cc1C#N ZINC000000413500 431178259 /nfs/dbraw/zinc/17/82/59/431178259.db2.gz QPGBMMNUNFBVOR-UHFFFAOYSA-N 0 0 300.383 3.379 40 30 DGEBRN CCN(CC)C(=O)CSc1nc2cc(C)ccc2cc1C#N ZINC000000422301 431178626 /nfs/dbraw/zinc/17/86/26/431178626.db2.gz MHVLOTMGFXKOQC-UHFFFAOYSA-N 0 0 313.426 3.375 40 30 DGEBRN COc1ccc2c(c1)O[C@@H](C)C/C2=N/OC(=O)c1ccco1 ZINC000001101198 431213765 /nfs/dbraw/zinc/21/37/65/431213765.db2.gz KASYXOYJAFJVGI-PTDOCPKTSA-N 0 0 301.298 3.020 40 30 DGEBRN Cc1ccc(/C=N/NC(=S)N/N=C/c2ccc(C)cc2)cc1 ZINC000001682152 431235213 /nfs/dbraw/zinc/23/52/13/431235213.db2.gz GEJMKYNOHKAKSB-GDAWTGGTSA-N 0 0 310.426 3.136 40 30 DGEBRN CCCC[C@H]1O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 ZINC000004844252 431303586 /nfs/dbraw/zinc/30/35/86/431303586.db2.gz XNJVUROAEYBHLY-KFZJALRRSA-N 0 0 312.373 3.013 40 30 DGEBRN CCOC(=O)C(=NNc1cccc(C)c1)c1cn2ccccc2n1 ZINC000005003918 431304258 /nfs/dbraw/zinc/30/42/58/431304258.db2.gz HXEAFRUNPWOACX-FXBPSFAMSA-N 0 0 322.368 3.022 40 30 DGEBRN CN1C(=O)N[C@H](c2ccc(C(F)(F)F)cc2)C2=C1CCCC2=O ZINC000005718761 431312114 /nfs/dbraw/zinc/31/21/14/431312114.db2.gz OXYGRSMUULCLAW-CQSZACIVSA-N 0 0 324.302 3.409 40 30 DGEBRN O=C1Nc2ccc(Br)cc2/C1=N/c1cccc(O)c1 ZINC000006756484 431318840 /nfs/dbraw/zinc/31/88/40/431318840.db2.gz MCBNKBDNCSJXSJ-UHFFFAOYSA-N 0 0 317.142 3.228 40 30 DGEBRN Clc1ccc(N=NCc2cccc(Br)c2)nn1 ZINC000006566457 431319711 /nfs/dbraw/zinc/31/97/11/431319711.db2.gz MHAFFOQKGVHRTJ-VGOFMYFVSA-N 0 0 311.570 3.339 40 30 DGEBRN N#CCc1ccc(NC(=O)c2cnn(Cc3ccccc3)c2)cc1 ZINC000008127077 431382144 /nfs/dbraw/zinc/38/21/44/431382144.db2.gz KCIVRWCTPFJUBG-UHFFFAOYSA-N 0 0 316.364 3.250 40 30 DGEBRN Ic1cccc(/C=N/N=C\c2ccco2)c1 ZINC000008637397 431403272 /nfs/dbraw/zinc/40/32/72/431403272.db2.gz GCVOZYRRIGGIHX-YVKOIJOCSA-N 0 0 324.121 3.337 40 30 DGEBRN Clc1ccc(/C=N\N2CCN(Cc3ccccc3)CC2)cc1 ZINC000013112078 431547016 /nfs/dbraw/zinc/54/70/16/431547016.db2.gz FPOJNXYBFPHMSF-ZHZULCJRSA-N 0 0 313.832 3.492 40 30 DGEBRN COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12 ZINC000013380841 431553578 /nfs/dbraw/zinc/55/35/78/431553578.db2.gz ORBITTMJKIGFNH-LLVKDONJSA-N 0 0 316.309 3.104 40 30 biogenic,in-vitro DGEBRN Cc1cccc2c1C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2 ZINC000013407761 431555019 /nfs/dbraw/zinc/55/50/19/431555019.db2.gz CLPLTEGHNLFZRB-LGMDPLHJSA-N 0 0 312.285 3.184 40 30 DGEBRN Oc1cccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000015658654 431610191 /nfs/dbraw/zinc/61/01/91/431610191.db2.gz IJCBWDDNYPPUFJ-UYRXBGFRSA-N 0 0 315.804 3.202 40 30 DGEBRN C[C@]12C[C@H]3O[C@@]34[C@@H](CCC3=CC(=O)CC[C@@]34C)[C@@H]1CCC2=O ZINC000017303423 431616183 /nfs/dbraw/zinc/61/61/83/431616183.db2.gz RDZRMCWJXAYYAO-FEJCRTRBSA-N 0 0 300.398 3.219 40 30 DGEBRN CCOc1ccc(/C=N/NCc2ccccc2OC)cc1OC ZINC000020761441 431626201 /nfs/dbraw/zinc/62/62/01/431626201.db2.gz HTZLCRSUPWBHQX-XDHOZWIPSA-N 0 0 314.385 3.226 40 30 DGEBRN CC/N=C1/S/C(=C/c2cccc(OC)c2OC)C(=O)N1CC ZINC000027530321 431689450 /nfs/dbraw/zinc/68/94/50/431689450.db2.gz YLAWWKNLHSLKCT-VTRAWOOYSA-N 0 0 320.414 3.016 40 30 DGEBRN N#Cc1cc(F)c(C(=O)NCCOC2CCCCCC2)c(F)c1 ZINC000119219561 431662538 /nfs/dbraw/zinc/66/25/38/431662538.db2.gz GPFQAQNBIBAGIT-UHFFFAOYSA-N 0 0 322.355 3.306 40 30 DGEBRN CCN(CC)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cn2)cc1 ZINC000031342694 431758376 /nfs/dbraw/zinc/75/83/76/431758376.db2.gz LCYPBPWKIODAKD-WQRHYEAKSA-N 0 0 313.361 3.282 40 30 DGEBRN O/N=C(/C[C@H](c1ccccc1)N1CCOCC1)c1ccccc1 ZINC000031771632 431766177 /nfs/dbraw/zinc/76/61/77/431766177.db2.gz CLBRIJPWPBXYOT-LAFOYAEKSA-N 0 0 310.397 3.329 40 30 DGEBRN CC(C)c1ccc(/C=N\n2nnnc2Nc2ccccc2)cc1 ZINC000032116970 431774195 /nfs/dbraw/zinc/77/41/95/431774195.db2.gz NDBDOKCUTOJIHW-PDGQHHTCSA-N 0 0 306.373 3.422 40 30 DGEBRN CCOc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CCN1CC#N ZINC000049705718 431942494 /nfs/dbraw/zinc/94/24/94/431942494.db2.gz OPIRVTSKGXCTKJ-NEWSRXKRSA-N 0 0 314.429 3.277 40 30 DGEBRN CC[C@H](/C(=N/O)c1ccc(Cl)cc1Cl)S(=O)(=O)CC ZINC000096524618 431955465 /nfs/dbraw/zinc/95/54/65/431955465.db2.gz QXLQTSAQZBIVOQ-UAKDJOGKSA-N 0 0 324.229 3.385 40 30 DGEBRN O=C1ON=C(c2ccccc2F)C1=CNc1ccc(Cl)cn1 ZINC000100814675 431983146 /nfs/dbraw/zinc/98/31/46/431983146.db2.gz OLWCUZNROLEGGE-FLIBITNWSA-N 0 0 317.707 3.131 40 30 DGEBRN O/N=C1/CCCCCC[C@H]1Sc1nnnn1-c1ccccc1 ZINC000100965024 431983629 /nfs/dbraw/zinc/98/36/29/431983629.db2.gz LDOMFXDYZIHYCJ-CPZHOGDASA-N 0 0 317.418 3.307 40 30 DGEBRN CC[C@H](C)Oc1ccc(/C=C2\S/C(=N/C)N(C)C2=O)cc1 ZINC000059104815 431998360 /nfs/dbraw/zinc/99/83/60/431998360.db2.gz SYDWNOVYPZHEOQ-RFHFKLMPSA-N 0 0 304.415 3.396 40 30 DGEBRN Cc1ccc(S(=O)(=O)[C@H]2[C@@H](C#N)[C@@H]2c2cccc(F)c2)cc1 ZINC000218606119 432660759 /nfs/dbraw/zinc/66/07/59/432660759.db2.gz MSVCCZCMFJYKCP-ULQDDVLXSA-N 0 0 315.369 3.214 40 30 DGEBRN CCOc1ccc(NC(=O)C(C)(C)Br)c(C#N)c1 ZINC000225786819 432697521 /nfs/dbraw/zinc/69/75/21/432697521.db2.gz 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C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000005617707 181264445 /nfs/dbraw/zinc/26/44/45/181264445.db2.gz GCDCDCORLPIRGI-UHFFFAOYSA-N 0 0 317.410 3.385 40 30 DGEBRN CCOC(=O)N=C(NC(=O)OCC)c1c(C)cc(C)cc1C ZINC000005717046 181276556 /nfs/dbraw/zinc/27/65/56/181276556.db2.gz QYIVPGVFIQQUKX-UHFFFAOYSA-N 0 0 306.362 3.261 40 30 DGEBRN CC(C)c1nc(N=NCc2ccc(F)cc2)cc(N(C)C)n1 ZINC000005849684 181289743 /nfs/dbraw/zinc/28/97/43/181289743.db2.gz XDPNAEUSELZPBU-VCHYOVAHSA-N 0 0 301.369 3.251 40 30 DGEBRN CCN1/C(=N/c2ccccn2)SC[C@]1(O)c1ccc(F)cc1 ZINC000005928201 181297496 /nfs/dbraw/zinc/29/74/96/181297496.db2.gz QVWIDHYEQCCUOO-JQSQVVPISA-N 0 0 317.389 3.122 40 30 DGEBRN C=CCn1c([C@@H](C)NC(=O)c2cccc(Cl)c2)n[nH]c1=S ZINC000005954529 181300950 /nfs/dbraw/zinc/30/09/50/181300950.db2.gz NEVKZHZTWQAPHT-SECBINFHSA-N 0 0 322.821 3.271 40 30 DGEBRN C#CCOC(=O)c1ccc(OCc2ccccc2F)c(OC)c1 ZINC000216778029 201497751 /nfs/dbraw/zinc/49/77/51/201497751.db2.gz SLCNWQWANFXEDN-UHFFFAOYSA-N 0 0 314.312 3.203 40 30 DGEBRN C=CCN1C(=O)/C(=C/c2cc(C)c(O)c(C)c2)SC1=S ZINC000007156106 181442527 /nfs/dbraw/zinc/44/25/27/181442527.db2.gz OHXUUQFYKWUZNI-WQLSENKSSA-N 0 0 305.424 3.396 40 30 DGEBRN CC1(C)C[C@](C)(c2ccccc2)c2cccc3c2N1C(=O)/C3=N\N ZINC000012464871 181765316 /nfs/dbraw/zinc/76/53/16/181765316.db2.gz FEJZDNMMWNDUJJ-SUNMQZQPSA-N 0 0 319.408 3.184 40 30 DGEBRN CCOC1(NC(=O)c2cccc(Cl)c2)C(C)=CC(=O)C=C1C ZINC000016807546 182061190 /nfs/dbraw/zinc/06/11/90/182061190.db2.gz KZQOBVFKZMUREZ-UHFFFAOYSA-N 0 0 319.788 3.278 40 30 DGEBRN CCC/C(=N\NC(=S)N1CCCCCC1)c1ccccn1 ZINC000017128179 182076039 /nfs/dbraw/zinc/07/60/39/182076039.db2.gz YKFJXGTVWCAWFZ-OBGWFSINSA-N 0 0 304.463 3.336 40 30 DGEBRN CCOc1ccccc1-c1nnc(NC(=O)C(F)(F)F)o1 ZINC000019927222 182165059 /nfs/dbraw/zinc/16/50/59/182165059.db2.gz REYJGJQIRUONHG-UHFFFAOYSA-N 0 0 301.224 3.286 40 30 DGEBRN COc1cccc(-n2nc(-c3ccccc3F)c(C#N)c2N)c1 ZINC000039954995 183024471 /nfs/dbraw/zinc/02/44/71/183024471.db2.gz MRXLUBCZJBIGLF-UHFFFAOYSA-N 0 0 308.316 3.141 40 30 DGEBRN N#Cc1c(N)n(-c2ccc(F)cc2)nc1-c1ccc(F)cc1F ZINC000039955394 183024542 /nfs/dbraw/zinc/02/45/42/183024542.db2.gz JPQDSPBGNQDMGS-UHFFFAOYSA-N 0 0 314.270 3.410 40 30 DGEBRN CCc1cc2c(c(Br)c1)OC(=C(C(C)=O)C(C)=O)N2 ZINC000040546373 183099944 /nfs/dbraw/zinc/09/99/44/183099944.db2.gz WKZPTSQLSRWBKM-UHFFFAOYSA-N 0 0 324.174 3.205 40 30 DGEBRN C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O[C@H]([C@H]21)[C@@H]3O ZINC000049601408 183747393 /nfs/dbraw/zinc/74/73/93/183747393.db2.gz AHKUFTRUMQKIPH-VQFHSHCMSA-N 0 0 316.441 3.462 40 30 biogenic,in-vitro DGEBRN O=c1c2ccccc2ncn1/N=C/c1ccc(C(F)(F)F)cc1 ZINC000021361462 285211871 /nfs/dbraw/zinc/21/18/71/285211871.db2.gz MOMAGZDYASDOGK-ZVBGSRNCSA-N 0 0 317.270 3.298 40 30 DGEBRN CCC1N=NC(=S)N1N=Cc1ccc(OCC(C)C)cc1 ZINC000005486186 400088721 /nfs/dbraw/zinc/08/87/21/400088721.db2.gz KSCNEBQAWBWTHF-CXUHLZMHSA-N 0 0 304.419 3.046 40 30 DGEBRN Cc1cc2c(cc1-c1c(C#N)c(N)nc3c1CCCC3)OCO2 ZINC000053278222 400774462 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302.765 3.301 40 30 DGEBRN CCc1cccc(C)c1-n1c(C)cc(/C=N/NC(N)=S)c1C ZINC000408959772 434594243 /nfs/dbraw/zinc/59/42/43/434594243.db2.gz FRJSBFNCZQFKRJ-VXLYETTFSA-N 0 0 314.458 3.132 40 30 DGEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccco2)S1 ZINC000408865324 434595066 /nfs/dbraw/zinc/59/50/66/434595066.db2.gz AIBXBWMUZXRKAY-ZROIWOOFSA-N 0 0 314.366 3.488 40 30 DGEBRN CN(C)c1ccc(CC=CN=Nc2ncccc2[N+](=O)[O-])cc1 ZINC000409064988 434595493 /nfs/dbraw/zinc/59/54/93/434595493.db2.gz JWALGDXSTRFNHF-JSTAJLGJSA-N 0 0 311.345 3.167 40 30 DGEBRN C/N=C1/S/C(=C/c2ccc(N3CCCCCC3)o2)C(=O)N1C ZINC000408929919 434596022 /nfs/dbraw/zinc/59/60/22/434596022.db2.gz PQQOYUZTUYNCAO-OJWGMWDRSA-N 0 0 319.430 3.192 40 30 DGEBRN Cc1cccc(Cn2cc(/C=N/n3cnnc3)c3ccccc32)c1 ZINC000408992791 434596309 /nfs/dbraw/zinc/59/63/09/434596309.db2.gz CAAWWXFEXMNDKH-LSHDLFTRSA-N 0 0 315.380 3.472 40 30 DGEBRN COc1cc(N2CCOCC2)ccc1/C=N/c1ccc(C#N)cc1 ZINC000409229848 434597966 /nfs/dbraw/zinc/59/79/66/434597966.db2.gz 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/nfs/dbraw/zinc/47/97/49/521479749.db2.gz LLMOLPHGFRPECT-ACCUITESSA-N 0 0 310.353 3.457 40 30 DGEBRN C[C@H]1C[C@@H]1C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000020751736 524840857 /nfs/dbraw/zinc/84/08/57/524840857.db2.gz HGZBISYGOHEAKV-IFEYXZSHSA-N 0 0 313.397 3.066 40 30 DGEBRN C=CCN(c1ccc(CC#N)cc1)S(=O)(=O)c1cccs1 ZINC000225132139 526385508 /nfs/dbraw/zinc/38/55/08/526385508.db2.gz XLAWRQMXXXPCLM-UHFFFAOYSA-N 0 0 318.423 3.195 40 30 DGEBRN CC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(Br)cc1 ZINC000076236904 526395677 /nfs/dbraw/zinc/39/56/77/526395677.db2.gz KJRSZJCFDMXATO-ZDUSSCGKSA-N 0 0 323.190 3.008 40 30 DGEBRN N=C(Cc1ccccc1)NOC(=O)Nc1ccc(Cl)cc1 ZINC000004902946 526815126 /nfs/dbraw/zinc/81/51/26/526815126.db2.gz AVRUEBZIXKFVJD-UHFFFAOYSA-N 0 0 303.749 3.403 40 30 DGEBRN C#CCn1cc(/C=C2/SC(=O)N(CC=C)C2=O)c2ccccc21 ZINC000409074215 527177398 /nfs/dbraw/zinc/17/73/98/527177398.db2.gz PKPRGYWBYHVFMI-LFIBNONCSA-N 0 0 322.389 3.497 40 30 DGEBRN CCCN1C(=O)S/C(=C\c2ccc(OCC#N)cc2)C1=O ZINC000409353549 528175613 /nfs/dbraw/zinc/17/56/13/528175613.db2.gz NAUUOZBZJYINSN-RAXLEYEMSA-N 0 0 302.355 3.035 40 30 DGEBRN CCC/[NH+]=C(/SCc1ccc(C(=O)[O-])cc1)N1CCCC1 ZINC000101407469 528979313 /nfs/dbraw/zinc/97/93/13/528979313.db2.gz YDVAYMLHFFEGPJ-WUKNDPDISA-N 0 0 306.431 3.480 40 30 DGEBRN COC(=O)[C@@H](c1ccc([N+](=O)[O-])c(C#N)c1)c1ccccc1C ZINC000169801308 563899045 /nfs/dbraw/zinc/89/90/45/563899045.db2.gz QPLOQRVWRPEAHK-INIZCTEOSA-N 0 0 310.309 3.080 40 30 DGEBRN O=C(OCC(F)(F)C(F)F)OCC(F)(F)C(F)(F)F ZINC000169795646 568414430 /nfs/dbraw/zinc/41/44/30/568414430.db2.gz ZTYXGOSZEAEYIW-UHFFFAOYSA-N 0 0 308.096 3.238 40 30 DGEBRN CC/N=C1\S/C(=C/c2ccc(OCC)cc2)C(=O)N1CC ZINC000109596801 1176252981 /nfs/dbraw/zinc/25/29/81/1176252981.db2.gz YYBCAPOEXONDLH-ONKHVRGJSA-N 0 0 304.415 3.397 40 30 DGEBRN CCn1nc(C)c2c1nc(C)cc2C(=O)Nc1ccc(C#N)cc1 ZINC000032611518 1193899852 /nfs/dbraw/zinc/89/98/52/1193899852.db2.gz WHNOJOVXEOLQEP-UHFFFAOYSA-N 0 0 319.368 3.192 40 30 DGEBRN COCCn1c(C#N)cc(N)c1Sc1ccc(Cl)cc1 ZINC000225889171 201759965 /nfs/dbraw/zinc/75/99/65/201759965.db2.gz KFYYTJJJOTWIRS-UHFFFAOYSA-N 0 0 307.806 3.393 40 30 DGEBRN N#Cc1cc(N)c(Oc2ccc(F)cc2)n1C[C@H]1CCCO1 ZINC000225882842 201758946 /nfs/dbraw/zinc/75/89/46/201758946.db2.gz XHTDHSKHHJGMCU-CQSZACIVSA-N 0 0 301.321 3.052 40 30 DGEBRN N#Cc1cc(N)c(Br)n1Cc1ccc(Cl)cc1 ZINC000225889578 201759629 /nfs/dbraw/zinc/75/96/29/201759629.db2.gz JXGSDEJPNRWBIN-UHFFFAOYSA-N 0 0 310.582 3.406 40 30 DGEBRN C[C@@H](C#N)c1ccc(N2CC(=O)C(c3ccccc3)=C2N)cc1 ZINC000003174537 180988908 /nfs/dbraw/zinc/98/89/08/180988908.db2.gz XJHNGRNIXDCHHT-ZDUSSCGKSA-N 0 0 303.365 3.030 40 30 DGEBRN C[C@]1(O)CC[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000003954046 181058699 /nfs/dbraw/zinc/05/86/99/181058699.db2.gz HBNWWAPEFHXKKT-OWLVHUDESA-N 0 0 318.457 3.240 40 30 in-vitro DGEBRN O=[N+]([O-])c1ccc(CN=Nc2ncc(-c3ccccc3)cn2)cc1 ZINC000004713092 181140867 /nfs/dbraw/zinc/14/08/67/181140867.db2.gz ZXDDYQONHUICLQ-KEBDBYFISA-N 0 0 319.324 3.498 40 30 DGEBRN CC(=O)Oc1ccccc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000004808191 181154835 /nfs/dbraw/zinc/15/48/35/181154835.db2.gz KHTNQYZKWWXHER-MDZDMXLPSA-N 0 0 311.293 3.416 40 30 DGEBRN N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccc(Cl)c1 ZINC000020637760 283064885 /nfs/dbraw/zinc/06/48/85/283064885.db2.gz ZWXTXCGBMKTOIR-DOMZBBRYSA-N 0 0 322.755 3.371 40 30 DGEBRN CCCC[C@@H]1O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 ZINC000004844253 181162089 /nfs/dbraw/zinc/16/20/89/181162089.db2.gz XNJVUROAEYBHLY-GFOFROLCSA-N 0 0 312.373 3.013 40 30 DGEBRN CC(C)c1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccco2)cc1 ZINC000004901661 181169994 /nfs/dbraw/zinc/16/99/94/181169994.db2.gz AVOGDQXAQXMETH-HNNXBMFYSA-N 0 0 311.337 3.269 40 30 DGEBRN N#CCSc1nnc(-c2ccccc2O)n1-c1ccccc1 ZINC000004921824 181173191 /nfs/dbraw/zinc/17/31/91/181173191.db2.gz XTDKDQARWZBEJY-UHFFFAOYSA-N 0 0 308.366 3.256 40 30 DGEBRN N#CCSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1 ZINC000005014701 181191311 /nfs/dbraw/zinc/19/13/11/181191311.db2.gz UOMUJEYOMGZPPW-UHFFFAOYSA-N 0 0 308.366 3.256 40 30 DGEBRN N=C(N)NN=C(N=Nc1ccccc1)c1ccc(Cl)cc1 ZINC000005014610 181191321 /nfs/dbraw/zinc/19/13/21/181191321.db2.gz JFIGKXRBONWCTJ-QVWAGBMLSA-N 0 0 300.753 3.269 40 30 DGEBRN Cc1cccc(C)c1NC(=O)C(=O)C=C(O)C=Cc1ccccc1 ZINC000005398233 181239680 /nfs/dbraw/zinc/23/96/80/181239680.db2.gz FQVCPZHNWQFZFA-VAWYXSNFSA-N 0 0 321.376 3.484 40 30 DGEBRN N#CCc1ccc(NC(=O)COc2cccc(Cl)c2)cc1 ZINC000005280827 181225616 /nfs/dbraw/zinc/22/56/16/181225616.db2.gz BUUVGRALNKHRME-UHFFFAOYSA-N 0 0 300.745 3.424 40 30 DGEBRN CCN1/C(=N/c2cccnc2)SC[C@@]1(O)c1ccc(C)cc1 ZINC000005928067 181297147 /nfs/dbraw/zinc/29/71/47/181297147.db2.gz TVEFZEHTZOJVAS-KAKMCVKYSA-N 0 0 313.426 3.292 40 30 DGEBRN COc1cc(C#N)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000006145605 181315705 /nfs/dbraw/zinc/31/57/05/181315705.db2.gz WVAYYXKNHQCHMT-UHFFFAOYSA-N 0 0 315.241 3.176 40 30 DGEBRN COc1ccc(C(C)=NNc2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000006292924 181327018 /nfs/dbraw/zinc/32/70/18/181327018.db2.gz PQVQTWASAUAEGG-BOPFTXTBSA-N 0 0 315.329 3.448 40 30 DGEBRN O=[N+]([O-])c1ccc(N=NCc2cccc(F)c2)c([N+](=O)[O-])c1 ZINC000006672637 181368535 /nfs/dbraw/zinc/36/85/35/181368535.db2.gz ZLGVXEXMJMVYRK-OVCLIPMQSA-N 0 0 304.237 3.088 40 30 DGEBRN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1OCC ZINC000208843080 201435328 /nfs/dbraw/zinc/43/53/28/201435328.db2.gz AXODFWSBSNHTJN-IZZDOVSWSA-N 0 0 309.749 3.454 40 30 DGEBRN C#CCOC(=O)c1ccc(OC)c(OCc2ccccc2F)c1 ZINC000216803829 201499084 /nfs/dbraw/zinc/49/90/84/201499084.db2.gz DEPIORPAPSUCER-UHFFFAOYSA-N 0 0 314.312 3.203 40 30 DGEBRN CC(C)Sc1nc(N)c(C#N)c(COc2ccc(F)cc2)n1 ZINC000223688300 201653668 /nfs/dbraw/zinc/65/36/68/201653668.db2.gz DVALHASDKNNUBN-UHFFFAOYSA-N 0 0 318.377 3.149 40 30 DGEBRN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000004692046 291430487 /nfs/dbraw/zinc/43/04/87/291430487.db2.gz JYSKGJQTRZNVIX-QMNUTNMBSA-N 0 0 316.441 3.016 40 30 in-vitro DGEBRN Cc1ccc(S(=O)(=O)N/N=C2\CC[C@H]3C[C@@H]2C3(C)C)cc1 ZINC000008637515 181570040 /nfs/dbraw/zinc/57/00/40/181570040.db2.gz JSDMTKDFMICRRX-ZELHOUEFSA-N 0 0 306.431 3.085 40 30 DGEBRN C#CCOc1ccc(/C=C2\c3ccccc3NC2=O)cc1OC ZINC000015011363 181982686 /nfs/dbraw/zinc/98/26/86/181982686.db2.gz RLMQHVJPVHIUIK-RVDMUPIBSA-N 0 0 305.333 3.200 40 30 DGEBRN Cn1cnnc1S/C=C\C(=O)c1ccc(Br)cc1 ZINC000016382653 182042682 /nfs/dbraw/zinc/04/26/82/182042682.db2.gz UJGPSCZNARBOGL-SREVYHEPSA-N 0 0 324.203 3.066 40 30 DGEBRN Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3CC[C@]2(C)[C@@H]3C)cc1 ZINC000016952382 182066067 /nfs/dbraw/zinc/06/60/67/182066067.db2.gz KPRFTCRITSQKBM-ASPSBDJISA-N 0 0 306.431 3.085 40 30 DGEBRN C#CC[C@@H]1CCCCC1N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000017023210 182068467 /nfs/dbraw/zinc/06/84/67/182068467.db2.gz GWRWQCXXBJFGRN-IVDGFRAVSA-N 0 0 316.317 3.484 40 30 DGEBRN CCCc1c(C)nc(N)c(C#N)c1-c1ccc(OC)c(OC)c1 ZINC000019848280 182156268 /nfs/dbraw/zinc/15/62/68/182156268.db2.gz HJUJHTKRYKDPCT-UHFFFAOYSA-N 0 0 311.385 3.481 40 30 DGEBRN COc1ccc(CN/N=C/c2ccc(Cl)cc2)cc1OC ZINC000020195944 182196389 /nfs/dbraw/zinc/19/63/89/182196389.db2.gz AGIGYVJAEPSZKA-VCHYOVAHSA-N 0 0 304.777 3.481 40 30 DGEBRN CCN1C(=O)CS/C1=N/c1ccc(N2CCCCC2)cc1 ZINC000096447796 285172307 /nfs/dbraw/zinc/17/23/07/285172307.db2.gz NNCNLIOTGDOHPA-WUKNDPDISA-N 0 0 303.431 3.260 40 30 DGEBRN CCO[C@]1(C(=O)Nc2ccc(OC)c(C#N)c2)CCC[C@@H](C)C1 ZINC000225832175 256597631 /nfs/dbraw/zinc/59/76/31/256597631.db2.gz VUOYIFDIXWOQMY-FZKQIMNGSA-N 0 0 316.401 3.491 40 30 DGEBRN CCOc1ccc(NC(=O)C2(OCC)CCCC2)cc1C#N ZINC000225828871 256597841 /nfs/dbraw/zinc/59/78/41/256597841.db2.gz VOACKEGBFCJUHU-UHFFFAOYSA-N 0 0 302.374 3.245 40 30 DGEBRN CCOc1cccc(/C=N\NC(=S)Nc2ccccc2)c1O ZINC000217037628 257232647 /nfs/dbraw/zinc/23/26/47/257232647.db2.gz XSMVDBMYHVNRJH-BOPFTXTBSA-N 0 0 315.398 3.111 40 30 DGEBRN Cc1ccc(/C=C2/CCS(=O)(=O)c3ccccc3C2=O)cc1 ZINC000016958987 292040172 /nfs/dbraw/zinc/04/01/72/292040172.db2.gz LCTSWQAHSZYQOF-QINSGFPZSA-N 0 0 312.390 3.439 40 30 DGEBRN FC(F)(F)c1ccc(N=NCc2ccc3c(c2)OCCO3)nc1 ZINC000006297129 400092409 /nfs/dbraw/zinc/09/24/09/400092409.db2.gz ZNBBAZBTADVOPS-DNTJNYDQSA-N 0 0 323.274 3.318 40 30 DGEBRN COc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1OC ZINC000010118731 400130690 /nfs/dbraw/zinc/13/06/90/400130690.db2.gz FHBIDBGKZOYTBW-YBFXNURJSA-N 0 0 304.777 3.481 40 30 DGEBRN O=C1CCCCCC1=CNc1ccc(NN2CCOCC2)cc1 ZINC000033655160 400384067 /nfs/dbraw/zinc/38/40/67/400384067.db2.gz YIIJEWXGVHUDTI-CCEZHUSRSA-N 0 0 315.417 3.175 40 30 DGEBRN O=[N+]([O-])c1ccc(CN=Nc2cnnc(Cl)c2Cl)cc1 ZINC000004895907 275034827 /nfs/dbraw/zinc/03/48/27/275034827.db2.gz DDDGZOLZZFQTJM-LHHJGKSTSA-N 0 0 312.116 3.138 40 30 DGEBRN C#C[C@]1(O)CC[C@H]2[C@@H]3CC(=O)c4cc(O)ccc4[C@H]3CC[C@@]21C ZINC000034397629 275721044 /nfs/dbraw/zinc/72/10/44/275721044.db2.gz QHTAUDUBRNENFJ-VCNAKFCDSA-N 0 0 310.393 3.253 40 30 in-vitro DGEBRN CCOc1c(Br)cc(C#N)cc1Br ZINC000408538138 276491571 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/nfs/dbraw/zinc/18/55/64/518185564.db2.gz FNRMBSNOUHBOND-FFZFCHGISA-N 0 0 304.430 3.090 40 30 DGEBRN C=CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1C ZINC000006302767 518975533 /nfs/dbraw/zinc/97/55/33/518975533.db2.gz QNYDCAMRMGFVPS-GOSISDBHSA-N 0 0 323.392 3.065 40 30 DGEBRN C#CCOc1ccc(/C=N/OCc2ccccc2C#N)cc1OC ZINC000408590657 527093208 /nfs/dbraw/zinc/09/32/08/527093208.db2.gz HKSDNZUHWXCKKX-FYJGNVAPSA-N 0 0 320.348 3.130 40 30 DGEBRN C#CCOC(=O)c1ccc2oc(-c3ccc(OC)cc3)nc2c1 ZINC000216794569 546263313 /nfs/dbraw/zinc/26/33/13/546263313.db2.gz KTXBANGUARPTLW-UHFFFAOYSA-N 0 0 307.305 3.293 40 30 DGEBRN C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H](O)c4cc(O)ccc4[C@H]3CC[C@@]21C ZINC000575229203 1176774997 /nfs/dbraw/zinc/77/49/97/1176774997.db2.gz XFBUZQAUNLRYCT-YEYGNOCGSA-N 0 0 312.409 3.104 40 30 DGEBRN CC/N=C1\S/C(=C\c2cn(C)c3ccccc23)C(=O)N1CC ZINC000006569622 1193321115 /nfs/dbraw/zinc/32/11/15/1193321115.db2.gz DVAHDRBSNLHDOQ-YBKXKOAPSA-N 0 0 313.426 3.490 40 30 DGEBRN C#C[C@]1(O)CC[C@@H]2[C@H]3C[C@@H](O)c4cc(O)ccc4[C@@H]3CC[C@@]21C ZINC001569985098 1190778980 /nfs/dbraw/zinc/77/89/80/1190778980.db2.gz XFBUZQAUNLRYCT-AFMPOKAISA-N 0 0 312.409 3.104 40 30 DGEBRN