smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2c([nH]nc(C)c2=O)c(C#N)c1C ZINC000001625173 178276990 /nfs/dbraw/zinc/27/69/90/178276990.db2.gz JJLUPSAHPIULPM-UHFFFAOYSA-N 0 0 213.240 1.720 40 30 BDEBRN Cc1ccc(C([N+](=O)[O-])=[N+]([O-])O)c(C)c1 ZINC000095116270 178352278 /nfs/dbraw/zinc/35/22/78/178352278.db2.gz XOQGPFDFRJLSBT-UHFFFAOYSA-N 0 0 210.189 1.226 40 30 BDEBRN O=[N+]([O-])c1ccccc1/C=N\n1cnnc1 ZINC000000229047 342680699 /nfs/dbraw/zinc/68/06/99/342680699.db2.gz KUPRONFXIPRGPP-XGICHPGQSA-N 0 0 217.188 1.069 40 30 BDEBRN CC(=O)Nc1nnc(SCCC#N)s1 ZINC000004553088 342749188 /nfs/dbraw/zinc/74/91/88/342749188.db2.gz IGWOOYZWSQUWDE-UHFFFAOYSA-N 0 0 228.302 1.502 40 30 BDEBRN COC(=O)C(C)(C)c1ccc(C#CCCO)cc1 ZINC000002583555 342725721 /nfs/dbraw/zinc/72/57/21/342725721.db2.gz QZGRXTVHAIGNKD-UHFFFAOYSA-N 0 0 246.306 1.871 40 30 in-vitro BDEBRN COS(=O)(=O)[C@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C ZINC000004786942 342752044 /nfs/dbraw/zinc/75/20/44/342752044.db2.gz TWBPWUDAISZTLC-XLDPMVHQSA-N 0 0 246.328 1.356 40 30 BDEBRN COS(=O)(=O)c1ccc(Cl)cc1 ZINC000005998115 342772356 /nfs/dbraw/zinc/77/23/56/342772356.db2.gz VQFKYAZZFFNYQV-UHFFFAOYSA-N 0 0 206.650 1.675 40 30 BDEBRN Cc1ccc(/C=N\N=C2/NC(=O)[C@H](C)S2)cc1 ZINC000009189470 342809401 /nfs/dbraw/zinc/80/94/01/342809401.db2.gz REPACSONFWLYSC-XSHGTHSTSA-N 0 0 247.323 1.936 40 30 BDEBRN C[C@@H]1[C@H]2C[C@H](C/C2=N\NC(N)=S)C1(C)C ZINC000012418140 342851759 /nfs/dbraw/zinc/85/17/59/342851759.db2.gz FFVDDDDYYODYEL-CTLMATECSA-N 0 0 225.361 1.878 40 30 BDEBRN CC1(C)OC[C@@H]([C@H]2O[C@H]2[C@@H]2COC(C)(C)O2)O1 ZINC000016051242 342905209 /nfs/dbraw/zinc/90/52/09/342905209.db2.gz LYIKIIQSUALXIQ-AATLWQCWSA-N 0 0 244.287 1.057 40 30 BDEBRN Cc1c(C=NNc2ccccc2)[nH]c(=O)[nH]c1=O ZINC000017420822 342924810 /nfs/dbraw/zinc/92/48/10/342924810.db2.gz JLGUCMKZHSTXEL-NTUHNPAUSA-N 0 0 244.254 1.230 40 30 BDEBRN O=C1C=C(Nc2nc[nH]n2)c2ccccc2C1=O ZINC000016926119 342917179 /nfs/dbraw/zinc/91/71/79/342917179.db2.gz WKPJGQPOZMSJCP-UHFFFAOYSA-N 0 0 240.222 1.023 40 30 BDEBRN O=c1oc2ccccc2c([O-])c1[S+]1CCCC1 ZINC000016940550 342917572 /nfs/dbraw/zinc/91/75/72/342917572.db2.gz PMXWICUTMKWDDX-LBPRGKRZSA-N 0 0 249.311 1.569 40 30 BDEBRN COC(=O)c1ccc(N2CCC(C#N)CC2)nn1 ZINC000352432220 536728561 /nfs/dbraw/zinc/72/85/61/536728561.db2.gz RUCWIEJPQRHZGP-UHFFFAOYSA-N 0 0 246.270 1.003 40 30 BDEBRN C=CCn1nnc2ccc(C(=O)OC)cc21 ZINC000218255590 187227383 /nfs/dbraw/zinc/22/73/83/187227383.db2.gz KSYNODKAPOJXGA-UHFFFAOYSA-N 0 0 217.228 1.404 40 30 BDEBRN C#Cc1ccc(NC(=O)OC(C)(C)C)nn1 ZINC000217471531 187227406 /nfs/dbraw/zinc/22/74/06/187227406.db2.gz WTJJLULWCPAQLX-UHFFFAOYSA-N 0 0 219.244 1.805 40 30 BDEBRN CC(C)=NN1C(=O)c2ccccc2C1=O ZINC000000033075 187244465 /nfs/dbraw/zinc/24/44/65/187244465.db2.gz BSLZZCCWZMIMST-UHFFFAOYSA-N 0 0 202.213 1.678 40 30 BDEBRN CC(=O)C[C@]1(O)C(C)=CC(C)=C(C)C1=O ZINC000001681510 187245648 /nfs/dbraw/zinc/24/56/48/187245648.db2.gz LWDKZIUHNIJHQX-LBPRGKRZSA-N 0 0 208.257 1.562 40 30 BDEBRN C=C(Cl)/C=N/C(=O)N[C@@H](O)C(=C)Cl ZINC000018100984 187251619 /nfs/dbraw/zinc/25/16/19/187251619.db2.gz CQPKEZIEFYDHAY-JRERNFHMSA-N 0 0 223.059 1.590 40 30 BDEBRN C=CCNC(=O)C(=O)Nc1c(C)cc(C)cc1C ZINC000005251351 136331781 /nfs/dbraw/zinc/33/17/81/136331781.db2.gz JTAZRYUWAYHTJG-UHFFFAOYSA-N 0 0 246.310 1.853 40 30 BDEBRN COc1ccnc(Br)c1C#N ZINC000044551975 187267755 /nfs/dbraw/zinc/26/77/55/187267755.db2.gz HQAHXRSUIVBUOU-UHFFFAOYSA-N 0 0 213.034 1.724 40 30 BDEBRN C=C1CC(=O)N(c2cccc(OC)c2)C1=O ZINC000196738494 343701623 /nfs/dbraw/zinc/70/16/23/343701623.db2.gz LJXIHHIXPXYPGL-UHFFFAOYSA-N 0 0 217.224 1.515 40 30 BDEBRN CC(=N\CCS)/C(C)=N/CCS ZINC000068604947 187274611 /nfs/dbraw/zinc/27/46/11/187274611.db2.gz XNAHVUXKUKGCFC-FIFLTTCUSA-N 0 0 204.364 1.768 40 30 BDEBRN Cc1nc(C#N)ccc1I ZINC000071256524 187275582 /nfs/dbraw/zinc/27/55/82/187275582.db2.gz SPNVUACDKQPMBW-UHFFFAOYSA-N 0 0 244.035 1.866 40 30 BDEBRN CC(C)(O)C#Cc1ccc(F)cc1C=O ZINC000585144972 343880326 /nfs/dbraw/zinc/88/03/26/343880326.db2.gz QHXRRPMVGWIMMN-UHFFFAOYSA-N 0 0 206.216 1.761 40 30 BDEBRN Cc1cc(F)cnc1C#CCn1ccnc1 ZINC000585144996 343880418 /nfs/dbraw/zinc/88/04/18/343880418.db2.gz BPUKBYHISORQJL-UHFFFAOYSA-N 0 0 215.231 1.777 40 30 BDEBRN Fc1cccnc1C#CCn1cccn1 ZINC000585145354 343880488 /nfs/dbraw/zinc/88/04/88/343880488.db2.gz OXYKCYHJWSEGLJ-UHFFFAOYSA-N 0 0 201.204 1.469 40 30 BDEBRN Cc1csc(C#CCn2ccnc2)n1 ZINC000585144986 343880512 /nfs/dbraw/zinc/88/05/12/343880512.db2.gz BKXAJLSIOFJOSL-UHFFFAOYSA-N 0 0 203.270 1.700 40 30 BDEBRN CC(C)(O)C#Cc1ccc(C(C)(C)C)nn1 ZINC000585145056 343880614 /nfs/dbraw/zinc/88/06/14/343880614.db2.gz VANOEIMKYNTQMG-UHFFFAOYSA-N 0 0 218.300 1.897 40 30 BDEBRN CCOC(=O)C#Cc1ccc(C(C)=O)s1 ZINC000585143720 344178389 /nfs/dbraw/zinc/17/83/89/344178389.db2.gz IQODHJJERWMQHC-UHFFFAOYSA-N 0 0 222.265 1.865 40 30 BDEBRN O=Cc1cc(C#CCn2cccn2)cs1 ZINC000585145344 344180507 /nfs/dbraw/zinc/18/05/07/344180507.db2.gz OQAPKPILOXSMDA-UHFFFAOYSA-N 0 0 216.265 1.809 40 30 BDEBRN C=CCn1nc(CC(C)C)c(C#N)c1N ZINC000225836758 187296957 /nfs/dbraw/zinc/29/69/57/187296957.db2.gz SKVCWQBHBWNNGS-UHFFFAOYSA-N 0 0 204.277 1.721 40 30 BDEBRN CCS(=O)(=O)[C@]1(C#N)C[C@@H](COC)C[C@H]1C ZINC000242687775 345160190 /nfs/dbraw/zinc/16/01/90/345160190.db2.gz UVEYMALRMPYQBB-VWYCJHECSA-N 0 0 245.344 1.376 40 30 BDEBRN C=C(C)CNC(=S)Nc1nc(C)cc(C)n1 ZINC000006922219 187363585 /nfs/dbraw/zinc/36/35/85/187363585.db2.gz ZWZWDLLBVLECFA-UHFFFAOYSA-N 0 0 236.344 1.956 40 30 BDEBRN C=C(C)C(=O)OC[C@H](O)COc1ccccc1 ZINC000005194878 187363918 /nfs/dbraw/zinc/36/39/18/187363918.db2.gz HFXVXHPSVLHXCC-LLVKDONJSA-N 0 0 236.267 1.546 40 30 BDEBRN C=C(CC(=O)OC(C)C)C(=O)OC(C)C ZINC000001679660 187364128 /nfs/dbraw/zinc/36/41/28/187364128.db2.gz IJBBERPAEBYDJT-UHFFFAOYSA-N 0 0 214.261 1.836 40 30 BDEBRN C#CCOC[C@@H]1CO[C@](C)(c2ccccc2)O1 ZINC000002144185 187364593 /nfs/dbraw/zinc/36/45/93/187364593.db2.gz ODLOKNAJMFKLBB-KGLIPLIRSA-N 0 0 232.279 1.925 40 30 BDEBRN CCOc1ccc(/C=N/n2cnnc2)c(O)c1 ZINC000003232532 347552082 /nfs/dbraw/zinc/55/20/82/347552082.db2.gz CNHOKHPDXRJXBY-MKMNVTDBSA-N 0 0 232.243 1.265 40 30 BDEBRN CCO/C=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000001560482 190971279 /nfs/dbraw/zinc/97/12/79/190971279.db2.gz DWUPLMPXBKERFC-DHZHZOJOSA-N 0 0 242.300 1.253 40 30 BDEBRN CC(=O)CC=C1C(=O)C(=O)C(C)C(C)C1=O ZINC000100252654 191062759 /nfs/dbraw/zinc/06/27/59/191062759.db2.gz WXZYOLICYYVCEM-UHFFFAOYSA-N 0 0 222.240 1.656 40 30 BDEBRN CN(C)/C=C/C(=O)c1cccc(NC=O)c1 ZINC000034163210 350464967 /nfs/dbraw/zinc/46/49/67/350464967.db2.gz QZTDUILAIJDPCH-VOTSOKGWSA-N 0 0 218.256 1.513 40 30 BDEBRN COc1ccc(C(=O)CC#N)c(OC)c1OC ZINC000036850452 363185387 /nfs/dbraw/zinc/18/53/87/363185387.db2.gz QUQANFSFNTWPHT-UHFFFAOYSA-N 0 0 235.239 1.809 40 30 BDEBRN C=CCC1(CCC)C(=O)NC(=S)NC1=O ZINC000005561307 188051842 /nfs/dbraw/zinc/05/18/42/188051842.db2.gz DDRGZRTWUVSTFG-UHFFFAOYSA-N 0 0 226.301 1.291 40 30 BDEBRN Fc1cccc(F)c1COC[C@@H]1CO1 ZINC000095096199 180999892 /nfs/dbraw/zinc/99/98/92/180999892.db2.gz KIEFVVHADCCIPS-SSDOTTSWSA-N 0 0 200.184 1.880 40 30 BDEBRN N#CC1(C(=O)NCc2cccnc2)CC1 ZINC000156838868 181029033 /nfs/dbraw/zinc/02/90/33/181029033.db2.gz TYRZLWJNAXPYGK-UHFFFAOYSA-N 0 0 201.229 1.002 40 30 BDEBRN N#Cc1c(N)onc1-c1cccc([N+](=O)[O-])c1 ZINC000011851122 181071464 /nfs/dbraw/zinc/07/14/64/181071464.db2.gz MWNBOPFYYVAAJY-UHFFFAOYSA-N 0 0 230.183 1.704 40 30 BDEBRN N#Cc1c(N)onc1Cc1cccc(F)c1 ZINC000225849585 181072333 /nfs/dbraw/zinc/07/23/33/181072333.db2.gz CNBVBWLMRLHVMU-UHFFFAOYSA-N 0 0 217.203 1.858 40 30 BDEBRN N#Cc1ccc(C(=O)N2CCCC[C@H]2CO)cc1 ZINC000006471937 181098150 /nfs/dbraw/zinc/09/81/50/181098150.db2.gz GQFWSXALLUWULF-ZDUSSCGKSA-N 0 0 244.294 1.545 40 30 BDEBRN N#Cc1ccc(N2CCCC2=O)cc1[N+](=O)[O-] ZINC000199761464 181115141 /nfs/dbraw/zinc/11/51/41/181115141.db2.gz WNYNDFJFHUWXJY-UHFFFAOYSA-N 0 0 231.211 1.593 40 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134153078 /nfs/dbraw/zinc/15/30/78/134153078.db2.gz QYFQQQMGAULKSH-UHFFFAOYSA-N 0 0 236.347 1.436 40 30 BDEBRN COc1cc(=O)n(-c2ccccc2)nc1C#N ZINC000001581617 356978243 /nfs/dbraw/zinc/97/82/43/356978243.db2.gz DPKOYEAKFPZONC-UHFFFAOYSA-N 0 0 227.223 1.113 40 30 BDEBRN NC(=S)N/N=C1/CCc2ccccc21 ZINC000017421318 181317505 /nfs/dbraw/zinc/31/75/05/181317505.db2.gz WFHFUKVEUQNVSI-XFXZXTDPSA-N 0 0 205.286 1.170 40 30 BDEBRN NC(N)=NC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000033489426 181323191 /nfs/dbraw/zinc/32/31/91/181323191.db2.gz WUSXQUFACZTPPL-UHFFFAOYSA-N 0 0 247.085 1.799 40 30 BDEBRN O=[N+]([O-])c1ccc(/C=N/n2cncn2)cc1 ZINC000003204700 371913828 /nfs/dbraw/zinc/91/38/28/371913828.db2.gz NUTHVJNTMVNENC-VZUCSPMQSA-N 0 0 217.188 1.069 40 30 BDEBRN O=C([O-])c1c[nH]c2c(c1=O)C=C[C@H]1CC=C[NH+]=C21 ZINC000100014586 182427482 /nfs/dbraw/zinc/42/74/82/182427482.db2.gz TVBAVFFTADCWKG-SFYZADRCSA-N 0 0 242.234 1.139 40 30 in-vitro BDEBRN CCCCc1nc(N)nc(CC)c1C#N ZINC000223696709 169026547 /nfs/dbraw/zinc/02/65/47/169026547.db2.gz VVRVCRKNCYNGOO-UHFFFAOYSA-N 0 0 204.277 1.835 40 30 BDEBRN Oc1ccc(/C=N/N2CCOCC2)cc1 ZINC000003162490 183266146 /nfs/dbraw/zinc/26/61/46/183266146.db2.gz DLIKRVLDOAZCBJ-FMIVXFBMSA-N 0 0 206.245 1.058 40 30 BDEBRN CCCn1c(C#N)cc(N)c1O[C@@H](C)COC ZINC000225876855 169611625 /nfs/dbraw/zinc/61/16/25/169611625.db2.gz UXYVWTMJJSMILS-VIFPVBQESA-N 0 0 237.303 1.766 40 30 BDEBRN CCCn1c(C#N)cc(N)c1OCCOCC ZINC000225876297 169611678 /nfs/dbraw/zinc/61/16/78/169611678.db2.gz GVHKCSJXUPVIRQ-UHFFFAOYSA-N 0 0 237.303 1.767 40 30 BDEBRN Cc1nnc(=O)[nH]c1NN=C1CCCC[C@@H]1C ZINC000000110860 383827018 /nfs/dbraw/zinc/82/70/18/383827018.db2.gz IHJYYHQZRAMZBI-VUNYNCOWSA-N 0 0 235.291 1.451 40 30 BDEBRN O=C1OCCCN1/N=C/c1ccc([N+](=O)[O-])o1 ZINC000001693540 383925613 /nfs/dbraw/zinc/92/56/13/383925613.db2.gz NOZLWTTVYNQLNJ-UXBLZVDNSA-N 0 0 239.187 1.364 40 30 BDEBRN CCCC(C)=NNc1nc(=O)cc(C)[nH]1 ZINC000004533404 384066164 /nfs/dbraw/zinc/06/61/64/384066164.db2.gz 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/nfs/dbraw/zinc/49/71/74/384497174.db2.gz LBRGFBVOZZIFMY-RBJHHQRMSA-N 0 0 205.242 1.385 40 30 BDEBRN Cn1nc(Cc2cccc(F)c2)c(C#N)c1N ZINC000225829222 385239846 /nfs/dbraw/zinc/23/98/46/385239846.db2.gz KRSGOSGEULATRQ-UHFFFAOYSA-N 0 0 230.246 1.604 40 30 BDEBRN CS(=O)(=O)C/C(=N/O)c1ccccc1F ZINC000096524444 385274067 /nfs/dbraw/zinc/27/40/67/385274067.db2.gz IWXADWUHGBWFQE-LUAWRHEFSA-N 0 0 231.248 1.049 40 30 BDEBRN CCS(=O)(=O)[C@]1(C#N)C[C@@H](COC)C[C@@H]1C ZINC000096532317 385282325 /nfs/dbraw/zinc/28/23/25/385282325.db2.gz UVEYMALRMPYQBB-DCAQKATOSA-N 0 0 245.344 1.376 40 30 BDEBRN CSc1nc(N)c(C#N)c(C(C)C)n1 ZINC000225892165 385475984 /nfs/dbraw/zinc/47/59/84/385475984.db2.gz YCLCIYRQHMTTHM-UHFFFAOYSA-N 0 0 208.290 1.776 40 30 BDEBRN CCSc1nc(N)c(C#N)c(CC)n1 ZINC000225891286 385478331 /nfs/dbraw/zinc/47/83/31/385478331.db2.gz PSBOXQGTIBCTDS-UHFFFAOYSA-N 0 0 208.290 1.605 40 30 BDEBRN Cc1ccc([C@@H]2[C@H](C#N)[C@@H]2S(C)(=O)=O)cc1 ZINC000218247319 385865422 /nfs/dbraw/zinc/86/54/22/385865422.db2.gz BGXARGOQEANOCF-TUAOUCFPSA-N 0 0 235.308 1.645 40 30 BDEBRN O/N=C/c1ccc(-c2nn3cnnc3s2)cc1 ZINC000041127185 386555197 /nfs/dbraw/zinc/55/51/97/386555197.db2.gz MZRGZXBIRKBHHU-LFYBBSHMSA-N 0 0 245.267 1.661 40 30 BDEBRN C=CCOCCCC[C@H](C(C)=O)C(=O)OC ZINC000005712536 386816749 /nfs/dbraw/zinc/81/67/49/386816749.db2.gz LQRAQSLICHLSBO-LLVKDONJSA-N 0 0 228.288 1.738 40 30 BDEBRN CNc1c(F)c(C#N)c(F)c(F)c1C#N ZINC000001571715 386932161 /nfs/dbraw/zinc/93/21/61/386932161.db2.gz OJSNRQJWQXFBGJ-UHFFFAOYSA-N 0 0 211.146 1.889 40 30 BDEBRN CCOC[C@]1(C#N)CC[C@@H](S(=O)(=O)CC)C1 ZINC000217945597 388383854 /nfs/dbraw/zinc/38/38/54/388383854.db2.gz HNMVXSGKNXRPBI-GHMZBOCLSA-N 0 0 245.344 1.520 40 30 BDEBRN Cc1ccc(S(=O)(=O)[C@@H]2C[C@@H]2C=O)cc1 ZINC000217995082 388384974 /nfs/dbraw/zinc/38/49/74/388384974.db2.gz ZOKJHZWUXBBWLS-MWLCHTKSSA-N 0 0 224.281 1.356 40 30 BDEBRN CC(=O)Nc1c(C#N)cnn1-c1ccccc1 ZINC000000367574 388616078 /nfs/dbraw/zinc/61/60/78/388616078.db2.gz GTIJSJKINRVPGP-UHFFFAOYSA-N 0 0 226.239 1.702 40 30 BDEBRN COc1cc(C#N)c(OC)c([N+](=O)[O-])c1 ZINC000057340021 388622024 /nfs/dbraw/zinc/62/20/24/388622024.db2.gz DMOKCEWSXXSCFB-UHFFFAOYSA-N 0 0 208.173 1.484 40 30 BDEBRN CS(=O)(=O)[C@@H]1[C@@H](C=O)[C@H]1c1ccccc1 ZINC000225632674 388838564 /nfs/dbraw/zinc/83/85/64/388838564.db2.gz WYBLNYYNYXWRKE-HBNTYKKESA-N 0 0 224.281 1.012 40 30 BDEBRN CS(=O)(=O)[C@@H]1[C@@H](C=O)[C@H]1c1cccc(F)c1 ZINC000225667416 388840435 /nfs/dbraw/zinc/84/04/35/388840435.db2.gz BKLOZBLSQNNRAM-HBNTYKKESA-N 0 0 242.271 1.151 40 30 BDEBRN Cc1cc(-c2ccccc2)n(N)c(=O)c1C#N ZINC000003849175 177684805 /nfs/dbraw/zinc/68/48/05/177684805.db2.gz JFASROQDGFSWFG-UHFFFAOYSA-N 0 0 225.251 1.409 40 30 BDEBRN CNc1ccc(N2CCOCC2)c(C#N)c1 ZINC000226280117 132291503 /nfs/dbraw/zinc/29/15/03/132291503.db2.gz HKNXNRJOOUSOAP-UHFFFAOYSA-N 0 0 217.272 1.437 40 30 BDEBRN N#Cc1cc(N)ccc1N1CCCCC1=O ZINC000041049086 132296557 /nfs/dbraw/zinc/29/65/57/132296557.db2.gz JGVDDXLZVHKOAK-UHFFFAOYSA-N 0 0 215.256 1.657 40 30 BDEBRN N#C/N=C\N1CCN(c2ccccc2)CC1 ZINC000104200658 132435845 /nfs/dbraw/zinc/43/58/45/132435845.db2.gz KYCGJOLJIDMUOE-KAMYIIQDSA-N 0 0 214.272 1.318 40 30 BDEBRN CCCCCCCNC(=O)C(=O)NC1CC1 ZINC000103752122 134854422 /nfs/dbraw/zinc/85/44/22/134854422.db2.gz JBKYKJBVBACPBE-UHFFFAOYSA-N 0 0 226.320 1.352 40 30 BDEBRN O=C1C=CC(=O)[C@@H]2Cc3ccccc3C[C@@H]12 ZINC000100642059 397763686 /nfs/dbraw/zinc/76/36/86/397763686.db2.gz ZJOGOFARYCJMMA-VXGBXAGGSA-N 0 0 212.248 1.726 40 30 BDEBRN O=C[C@@H]1CN(Cc2ccccc2)CCO1 ZINC000020443382 397964685 /nfs/dbraw/zinc/96/46/85/397964685.db2.gz MFMQDDHBWDYTLL-LBPRGKRZSA-N 0 0 205.257 1.086 40 30 BDEBRN C#C[C@@H](C)ON1C(=O)c2ccccc2C1=O ZINC000001555785 166212342 /nfs/dbraw/zinc/21/23/42/166212342.db2.gz CQFZBQKDRBGMDJ-MRVPVSSYSA-N 0 0 215.208 1.236 40 30 BDEBRN C=CCN(CC=C)CC(=O)Nn1c(C)ccc1C ZINC000001581198 166333751 /nfs/dbraw/zinc/33/37/51/166333751.db2.gz LJJAJDMZXHQKFD-UHFFFAOYSA-N 0 0 247.342 1.849 40 30 BDEBRN C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@](C)(O)C=CC2(C)C ZINC000005016618 166352174 /nfs/dbraw/zinc/35/21/74/166352174.db2.gz LDQHXLKFDJPKID-GPCCPHFNSA-N 0 0 249.310 1.121 40 30 BDEBRN CC1CCC(/N=C2\OCCN2N=O)CC1 ZINC000017127168 168148283 /nfs/dbraw/zinc/14/82/83/168148283.db2.gz XAYNDEZKEJBNIT-KHPPLWFESA-N 0 0 211.265 1.935 40 30 BDEBRN CCNC(=O)Cn1c(C)c(C#N)c2ccccc21 ZINC000000555445 170071347 /nfs/dbraw/zinc/07/13/47/170071347.db2.gz PBGOJIJUPPOEMC-UHFFFAOYSA-N 0 0 241.294 1.958 40 30 BDEBRN CCOC(=O)C(C#N)=NNc1ccccc1N ZINC000016682075 170181686 /nfs/dbraw/zinc/18/16/86/170181686.db2.gz RRMRCPBYCXOTSR-GDNBJRDFSA-N 0 0 232.243 1.123 40 30 BDEBRN CCOC(=O)CN=Nc1ccccc1[N+](=O)[O-] ZINC000016682084 170183485 /nfs/dbraw/zinc/18/34/85/170183485.db2.gz OOZRPAQXEZCIOA-YRNVUSSQSA-N 0 0 237.215 1.556 40 30 BDEBRN CC[C@H]1C(=O)[C@H](C#N)CN1C(=O)OC(C)(C)C ZINC000049587203 171603617 /nfs/dbraw/zinc/60/36/17/171603617.db2.gz HEQLFIDMGZNTDD-BDAKNGLRSA-N 0 0 238.287 1.725 40 30 BDEBRN CCc1ccc([C@H]2[C@H](C#N)[C@@H]2S(C)(=O)=O)cc1 ZINC000218493269 171846498 /nfs/dbraw/zinc/84/64/98/171846498.db2.gz NNJZGGBLFKWIKN-AVGNSLFASA-N 0 0 249.335 1.899 40 30 BDEBRN CCC1N=NC(=S)N1N=Cc1ccncc1 ZINC000005410358 172061900 /nfs/dbraw/zinc/06/19/00/172061900.db2.gz UYUPXTLECHDKCY-KPKJPENVSA-N 0 0 233.300 1.406 40 30 BDEBRN CN1CCN(/N=C/c2ccccc2Cl)CC1 ZINC000003225348 173065165 /nfs/dbraw/zinc/06/51/65/173065165.db2.gz RFLFSXYEWCRZGJ-GXDHUFHOSA-N 0 0 237.734 1.921 40 30 BDEBRN COC(=O)[C@@H](C#N)Cc1ccc(OC)c(OC)c1 ZINC000049836754 173666093 /nfs/dbraw/zinc/66/60/93/173666093.db2.gz RXZCURYMDVYYJC-SNVBAGLBSA-N 0 0 249.266 1.559 40 30 BDEBRN COc1ccc(/C=N/c2nonc2N)cc1 ZINC000101655296 175048710 /nfs/dbraw/zinc/04/87/10/175048710.db2.gz MVTWKXWLKGMJGX-WUXMJOGZSA-N 0 0 218.216 1.411 40 30 BDEBRN COc1ccc(NC=C(C=O)[N+](=O)[O-])cc1 ZINC000017353211 175049559 /nfs/dbraw/zinc/04/95/59/175049559.db2.gz WWUFZSCWKNRHSS-ISAHRAOESA-N 0 0 222.200 1.242 40 30 BDEBRN COc1ccc(Cl)cc1C(=O)NO ZINC000019510744 175120872 /nfs/dbraw/zinc/12/08/72/175120872.db2.gz RKIMMYMCCBNHBJ-UHFFFAOYSA-N 0 0 201.609 1.468 40 30 BDEBRN COc1ccc([C@H]2OC(=O)C(O)=C2C(C)=O)cc1 ZINC000017920409 175198691 /nfs/dbraw/zinc/19/86/91/175198691.db2.gz JJKHSWNSVCMUDZ-GFCCVEGCSA-N 0 0 248.234 1.694 40 30 BDEBRN CSc1nc(N)c(C#N)c(Cl)n1 ZINC000005919190 175588255 /nfs/dbraw/zinc/58/82/55/175588255.db2.gz SQSIKNPJLPNKJL-UHFFFAOYSA-N 0 0 200.654 1.306 40 30 BDEBRN CSc1nncn1/N=C/c1ccncc1 ZINC000408819963 175593270 /nfs/dbraw/zinc/59/32/70/175593270.db2.gz SCJDLKABWLZZRI-WUXMJOGZSA-N 0 0 219.273 1.277 40 30 BDEBRN CC(C)(C)OC(=O)N1CCSC[C@@H]1C#N ZINC000039957290 518813280 /nfs/dbraw/zinc/81/32/80/518813280.db2.gz HMCWHZMUAVBZNL-QMMMGPOBSA-N 0 0 228.317 1.862 40 30 BDEBRN CC(C)(C)OC(=O)Nc1cncc(CC#N)n1 ZINC000228938532 518843663 /nfs/dbraw/zinc/84/36/63/518843663.db2.gz FOACZPISPNTZQK-UHFFFAOYSA-N 0 0 234.259 1.890 40 30 BDEBRN CS(=O)(=O)OCc1cc(Cl)ccc1O ZINC000228959220 525230455 /nfs/dbraw/zinc/23/04/55/525230455.db2.gz CCTPOXDCGDYSCX-UHFFFAOYSA-N 0 0 236.676 1.522 40 30 BDEBRN CSC(=NC#N)Nc1ccnc(F)c1 ZINC000098175299 525286385 /nfs/dbraw/zinc/28/63/85/525286385.db2.gz RWCSYFQXCKRRHP-UHFFFAOYSA-N 0 0 210.237 1.642 40 30 BDEBRN O=CCc1cc(Br)ccn1 ZINC000144010169 527140004 /nfs/dbraw/zinc/14/00/04/527140004.db2.gz IHSWCJXRHDPEDJ-UHFFFAOYSA-N 0 0 200.035 1.586 40 30 BDEBRN N#Cc1cn(C2CCCC2)nc1[N+](=O)[O-] ZINC001548918910 988847809 /nfs/dbraw/zinc/84/78/09/988847809.db2.gz PFIWIRJRTMVWDS-UHFFFAOYSA-N 0 0 206.205 1.778 40 30 BDEBRN CC[N@H+](CC(=O)[O-])Cc1ccccc1C#N ZINC000038017509 361814046 /nfs/dbraw/zinc/81/40/46/361814046.db2.gz MVSSESUQNNQHPO-UHFFFAOYSA-N 0 0 218.256 1.465 40 30 BDEBRN Cc1cccc(N2CC(=O)[C@@H](C#N)C2)c1C ZINC000072206641 259314565 /nfs/dbraw/zinc/31/45/65/259314565.db2.gz SWWZLFCMFRRRDR-NSHDSACASA-N 0 0 214.268 1.832 40 30 BDEBRN CCOc1ccc(S(=O)(=O)OCC)cc1 ZINC000001592374 342704814 /nfs/dbraw/zinc/70/48/14/342704814.db2.gz VJLBPGRPPNFBNH-UHFFFAOYSA-N 0 0 230.285 1.811 40 30 BDEBRN O=C1CCCC2=C1[C@@H]1CCC[C@@](O)(C1)O2 ZINC000004265239 342745817 /nfs/dbraw/zinc/74/58/17/342745817.db2.gz ZPAFPTCWXXUNSP-PELKAZGASA-N 0 0 208.257 1.903 40 30 BDEBRN Cc1cc(C#N)cnc1N1CCOCC1 ZINC000072221136 259319528 /nfs/dbraw/zinc/31/95/28/259319528.db2.gz CNPKJANVNQBAMO-UHFFFAOYSA-N 0 0 203.245 1.098 40 30 BDEBRN O=C1CCc2c(cccc2OC[C@@H]2CO2)N1 ZINC000039333910 343389013 /nfs/dbraw/zinc/38/90/13/343389013.db2.gz VQTWQOBNPISQPG-QMMMGPOBSA-N 0 0 219.240 1.349 40 30 in-vitro BDEBRN CC(C)(C)OC(=O)[C@@H]1CCN[C@H](C#N)C1 ZINC000039583281 343390602 /nfs/dbraw/zinc/39/06/02/343390602.db2.gz VJOOKFRIALMVBT-BDAKNGLRSA-N 0 0 210.277 1.220 40 30 BDEBRN COC(=O)C#Cc1cccc(C(F)(F)F)n1 ZINC000585143649 343878791 /nfs/dbraw/zinc/87/87/91/343878791.db2.gz DXJZNRCLUVCBFJ-UHFFFAOYSA-N 0 0 229.157 1.625 40 30 BDEBRN C#Cc1ccc2nnc(C(F)(F)F)n2n1 ZINC000585144284 343879675 /nfs/dbraw/zinc/87/96/75/343879675.db2.gz IINYXUOBKVIYFN-UHFFFAOYSA-N 0 0 212.134 1.124 40 30 BDEBRN N#Cc1ccc(C#CCn2cccn2)nc1 ZINC000585145513 343881121 /nfs/dbraw/zinc/88/11/21/343881121.db2.gz ZAEAPVAGOARXMB-UHFFFAOYSA-N 0 0 208.224 1.201 40 30 BDEBRN OCCC#Cc1cc(C2CCC2)ncn1 ZINC000585144280 343881229 /nfs/dbraw/zinc/88/12/29/343881229.db2.gz IDJLFCBIQRNUOB-UHFFFAOYSA-N 0 0 202.257 1.478 40 30 BDEBRN COCC#Cc1cc(C2CCC2)ncn1 ZINC000585145316 344180435 /nfs/dbraw/zinc/18/04/35/344180435.db2.gz MQOWPMKSOKPCQV-UHFFFAOYSA-N 0 0 202.257 1.742 40 30 BDEBRN Cc1ccc(S(=O)(=O)OC[C@@H](C)O)cc1 ZINC000002564439 178826656 /nfs/dbraw/zinc/82/66/56/178826656.db2.gz ZRLDVMGSMOLUOJ-SECBINFHSA-N 0 0 230.285 1.081 40 30 BDEBRN C#Cc1ccc([C@@H]2C[C@]2(N)C(=O)OC)cc1 ZINC000242581752 345159446 /nfs/dbraw/zinc/15/94/46/345159446.db2.gz OEJHOECLGURUEW-WCQYABFASA-N 0 0 215.252 1.026 40 30 BDEBRN Cn1c(/C=N/O)nc2cc([N+](=O)[O-])ccc21 ZINC000000297686 345424719 /nfs/dbraw/zinc/42/47/19/345424719.db2.gz RMXNAFJTPISZRR-BJMVGYQFSA-N 0 0 220.188 1.290 40 30 BDEBRN O=c1[nH]c2cc3c(cc2cc1/C=N/O)OCCO3 ZINC000004905252 346255666 /nfs/dbraw/zinc/25/56/66/346255666.db2.gz DSJBGKYYFNVDSJ-AWNIVKPZSA-N 0 0 246.222 1.107 40 30 BDEBRN CC1=C2C=C[C@H]3C[C@H](O)[C@H](O)C[C@@H]3[C@@H]2CCC1=O ZINC000004759976 346607344 /nfs/dbraw/zinc/60/73/44/346607344.db2.gz GFJXYOAERZJHJG-BLSOKALJSA-N 0 0 248.322 1.600 40 30 BDEBRN C=CCOC(=O)[C@H](N)Cc1ccccc1 ZINC000019594747 187370664 /nfs/dbraw/zinc/37/06/64/187370664.db2.gz CDFATPKAADNQOR-LLVKDONJSA-N 0 0 205.257 1.286 40 30 BDEBRN COC(=O)CCc1ccc(OC[C@H]2CO2)cc1 ZINC000039377354 347189639 /nfs/dbraw/zinc/18/96/39/347189639.db2.gz BDCUIFGTTIEBLT-LBPRGKRZSA-N 0 0 236.267 1.570 40 30 BDEBRN C#CC[N@@H+](C)Cc1ccc2c(c1C)OCO2 ZINC000038917492 348797410 /nfs/dbraw/zinc/79/74/10/348797410.db2.gz CNJDDYITSWAMBY-UHFFFAOYSA-N 0 0 217.268 1.789 40 30 BDEBRN C/C=C/C=N/NC(=N)C(=N)N/N=C\C=C/C ZINC000008616753 187413608 /nfs/dbraw/zinc/41/36/08/187413608.db2.gz RCNNYJZVPXSOTN-REOHQVNKSA-N 0 0 220.280 1.244 40 30 BDEBRN CC(=O)/C(C)=N\NC(=S)Nc1ccccc1 ZINC000005479914 190975331 /nfs/dbraw/zinc/97/53/31/190975331.db2.gz TUTIBJGQNVHQTG-JYRVWZFOSA-N 0 0 235.312 1.938 40 30 BDEBRN C/C(=N/NC(N)=S)c1cc(C)ccc1C ZINC000033281907 350440356 /nfs/dbraw/zinc/44/03/56/350440356.db2.gz JRCKNYHGGTWHPO-LCYFTJDESA-N 0 0 221.329 1.861 40 30 BDEBRN C=C(C)C(=O)OCCOCCOCCOCC ZINC000002571953 187464681 /nfs/dbraw/zinc/46/46/81/187464681.db2.gz RBFPEAGEJJSYCX-UHFFFAOYSA-N 0 0 246.303 1.175 40 30 BDEBRN C=CCn1c(C#N)cc(N)c1O[C@H](C)COC ZINC000225877167 187467270 /nfs/dbraw/zinc/46/72/70/187467270.db2.gz KHKDQLBYBMIRHR-SECBINFHSA-N 0 0 235.287 1.542 40 30 BDEBRN Cc1ccc(C=NN2C(=O)CSC2=S)o1 ZINC000033360346 187495078 /nfs/dbraw/zinc/49/50/78/187495078.db2.gz KLPGVLSJNNQJCU-WMZJFQQLSA-N 0 0 240.309 1.782 40 30 BDEBRN C#CCSc1n[nH]c(-c2ccco2)n1 ZINC000018193021 188059056 /nfs/dbraw/zinc/05/90/56/188059056.db2.gz LCQJKDPYEQJPIH-UHFFFAOYSA-N 0 0 205.242 1.790 40 30 in-vitro BDEBRN C=C(C(=O)OC)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000019835969 188059120 /nfs/dbraw/zinc/05/91/20/188059120.db2.gz QMALDNNWRVBOJW-JTQLQIEISA-N 0 0 237.211 1.357 40 30 BDEBRN CC(C)N=Nc1nn2c(nnc2C(F)F)s1 ZINC000216931474 188065176 /nfs/dbraw/zinc/06/51/76/188065176.db2.gz ZIFAHZVPQVFELX-UHFFFAOYSA-N 0 0 246.246 1.931 40 30 BDEBRN CC(C)(C)O[C@@H](O[C@]1(C)COC1=O)[C@]1(C)CO1 ZINC000005665327 188103337 /nfs/dbraw/zinc/10/33/37/188103337.db2.gz FMZSUZDFSWOGEV-WCQGTBRESA-N 0 0 244.287 1.249 40 30 BDEBRN Cc1nc(Nc2ccccc2)c(C#N)c(=O)[n-]1 ZINC000008655531 188104038 /nfs/dbraw/zinc/10/40/38/188104038.db2.gz JSQNYHIPAOWHCI-UHFFFAOYSA-N 0 0 226.239 1.694 40 30 BDEBRN C=C(Cl)/C=N/C(=O)N[C@H](O)C(=C)Cl ZINC000017751803 188106944 /nfs/dbraw/zinc/10/69/44/188106944.db2.gz CQPKEZIEFYDHAY-ZQZRWKAKSA-N 0 0 223.059 1.590 40 30 BDEBRN CC(=O)NCC(=O)/C=C\c1ccc([N+](=O)[O-])cc1 ZINC000017146275 188107327 /nfs/dbraw/zinc/10/73/27/188107327.db2.gz HPNIAONVIDFGGK-DAXSKMNVSA-N 0 0 248.238 1.313 40 30 BDEBRN CCOc1cc(C#N)cc(N)c1OCC ZINC000083153962 188121856 /nfs/dbraw/zinc/12/18/56/188121856.db2.gz UONORYLUNXJBFW-UHFFFAOYSA-N 0 0 206.245 1.938 40 30 BDEBRN N#Cc1ccc(C[NH+]2CCC(O)CC2)cc1 ZINC000015306838 188105860 /nfs/dbraw/zinc/10/58/60/188105860.db2.gz NYAOZPISCGYEAV-UHFFFAOYSA-N 0 0 216.284 1.515 40 30 BDEBRN N#CCC(=O)c1ccc(CN2CCOCC2)cc1 ZINC000077311480 188135295 /nfs/dbraw/zinc/13/52/95/188135295.db2.gz AHCJOBZGEGPAPD-UHFFFAOYSA-N 0 0 244.294 1.615 40 30 in-vitro BDEBRN N#CC1=C([O-])CC(=O)C[C@@H]1c1ccccc1 ZINC000100364990 188158474 /nfs/dbraw/zinc/15/84/74/188158474.db2.gz HDOYKMMLTJTTEK-NEPJUHHUSA-N 0 0 213.236 1.842 40 30 BDEBRN C/C(=N/NC(N)=S)c1ccc(C)c(C)c1 ZINC000017189101 188171240 /nfs/dbraw/zinc/17/12/40/188171240.db2.gz MMRXEGMXAFJIBQ-LCYFTJDESA-N 0 0 221.329 1.861 40 30 BDEBRN N#CCN1CCN2C(=O)c3ccccc3[C@H]2C1 ZINC000096157405 188147780 /nfs/dbraw/zinc/14/77/80/188147780.db2.gz MPEVXFLTNRZFNS-GFCCVEGCSA-N 0 0 227.267 1.023 40 30 BDEBRN Nc1ccc(S(=O)(=O)OC2CCCC2)cc1 ZINC000020155412 188175762 /nfs/dbraw/zinc/17/57/62/188175762.db2.gz WMBUQYYXITUZIK-UHFFFAOYSA-N 0 0 241.312 1.917 40 30 BDEBRN C=C[C@@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)OC ZINC000044857533 188216563 /nfs/dbraw/zinc/21/65/63/188216563.db2.gz MMSKTMKTGVHMAV-PELKAZGASA-N 0 0 241.287 1.629 40 30 BDEBRN C=CCC1([C@H](C)/C=C\C)C(=O)NC(=O)NC1=O ZINC000005080852 188225301 /nfs/dbraw/zinc/22/53/01/188225301.db2.gz GLTRRADIYYHNNJ-RZAAKKIOSA-N 0 0 236.271 1.127 40 30 BDEBRN C#CCOC[C@H]1CO[C@](C)(c2ccccc2)O1 ZINC000002144189 188226185 /nfs/dbraw/zinc/22/61/85/188226185.db2.gz ODLOKNAJMFKLBB-KBPBESRZSA-N 0 0 232.279 1.925 40 30 BDEBRN C=C(Cl)COC(=O)[C@@H](C)OC(C)=O ZINC000001718602 188226267 /nfs/dbraw/zinc/22/62/67/188226267.db2.gz UXKJQIFNZKQADY-ZCFIWIBFSA-N 0 0 206.625 1.234 40 30 BDEBRN C=C(Br)CNC(=O)CCC ZINC000001674046 188226461 /nfs/dbraw/zinc/22/64/61/188226461.db2.gz JWWPHLSIHMJIIT-UHFFFAOYSA-N 0 0 206.083 1.811 40 30 BDEBRN N#CC1(NNC2(C#N)CCCC2)CCCC1 ZINC000019170534 181030904 /nfs/dbraw/zinc/03/09/04/181030904.db2.gz UCKGJBKRMVNNKX-UHFFFAOYSA-N 0 0 218.304 1.753 40 30 BDEBRN N#CCOc1ccccc1/C=N/n1cnnc1 ZINC000006528545 181044115 /nfs/dbraw/zinc/04/41/15/181044115.db2.gz JMITXXDAJQZGJC-VIZOYTHASA-N 0 0 227.227 1.063 40 30 BDEBRN N#CNC(=NC[C@H]1CCCO1)Nc1cccnc1 ZINC000017822377 181053406 /nfs/dbraw/zinc/05/34/06/181053406.db2.gz IRAFXUUCZUZRLB-LLVKDONJSA-N 0 0 245.286 1.099 40 30 BDEBRN N#C[C@H]1C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217975624 181070737 /nfs/dbraw/zinc/07/07/37/181070737.db2.gz IHMKKEMJCBXREU-PSASIEDQSA-N 0 0 207.254 1.372 40 30 BDEBRN N#Cc1ccccc1-c1cc(CO)on1 ZINC000035323301 181144338 /nfs/dbraw/zinc/14/43/38/181144338.db2.gz FRFPFNMSPHBZBX-UHFFFAOYSA-N 0 0 200.197 1.706 40 30 BDEBRN N#Cc1ccccc1CN1CC[C@@H](O)C1 ZINC000061707922 181145075 /nfs/dbraw/zinc/14/50/75/181145075.db2.gz LLUGSDLAUDJJCJ-GFCCVEGCSA-N 0 0 202.257 1.125 40 30 BDEBRN N#Cc1ccccc1C[C@@]1(C(=O)[O-])CCC[NH2+]1 ZINC000004241143 181147408 /nfs/dbraw/zinc/14/74/08/181147408.db2.gz NXLJDEBGXLSVPT-CYBMUJFWSA-N 0 0 230.267 1.308 40 30 BDEBRN C=CCNC(=S)Nc1cccnc1OC ZINC000223919309 166396764 /nfs/dbraw/zinc/39/67/64/166396764.db2.gz NMTPEMADFQJHJO-UHFFFAOYSA-N 0 0 223.301 1.563 40 30 BDEBRN N#Cc1cnc(Nc2cccc(F)c2)nc1N ZINC000078400875 181163901 /nfs/dbraw/zinc/16/39/01/181163901.db2.gz URTFWXMZZAGGOO-UHFFFAOYSA-N 0 0 229.218 1.813 40 30 BDEBRN C=C(C)C1(CC(C)C)C(=O)NC(=S)NC1=O ZINC000005454716 355357362 /nfs/dbraw/zinc/35/73/62/355357362.db2.gz HVWGKASAWMGKMU-UHFFFAOYSA-N 0 0 240.328 1.537 40 30 BDEBRN C#CCn1nc(C)n2c3cc(C)oc3cc2c1=O ZINC000012115505 355835758 /nfs/dbraw/zinc/83/57/58/355835758.db2.gz ASQJUVVPHDCZBN-UHFFFAOYSA-N 0 0 241.250 1.492 40 30 BDEBRN Fc1ccc(/C=N/n2cnnc2)cc1F ZINC000685937769 538764055 /nfs/dbraw/zinc/76/40/55/538764055.db2.gz QDDZAEOHFNQOAF-LNKIKWGQSA-N 0 0 208.171 1.439 40 30 BDEBRN NC(=S)N/N=C/c1nccc2ccsc21 ZINC000006599344 181317044 /nfs/dbraw/zinc/31/70/44/181317044.db2.gz ZQIGABSQCRGDKJ-LFYBBSHMSA-N 0 0 236.325 1.463 40 30 BDEBRN NC(=S)N/N=C/c1nccn1-c1ccccc1 ZINC000006651487 181317991 /nfs/dbraw/zinc/31/79/91/181317991.db2.gz OAPNFUDGMHHIPJ-RIYZIHGNSA-N 0 0 245.311 1.039 40 30 BDEBRN C#CCn1cnc(-c2cccc(F)c2)c1N ZINC000100761239 219931166 /nfs/dbraw/zinc/93/11/66/219931166.db2.gz BVQPQNWCZLPSGH-UHFFFAOYSA-N 0 0 215.231 1.905 40 30 BDEBRN CCC[C@@H]1N=C(NC#N)NC(C)=C1C(C)=O ZINC000107554545 368411812 /nfs/dbraw/zinc/41/18/12/368411812.db2.gz ZTBUDMSDJDOLAO-VIFPVBQESA-N 0 0 220.276 1.048 40 30 BDEBRN CS(=O)(=O)OCC1(C(F)(F)F)CC1 ZINC000114956551 368413473 /nfs/dbraw/zinc/41/34/73/368413473.db2.gz TUFQPWHECWZNKA-UHFFFAOYSA-N 0 0 218.196 1.305 40 30 BDEBRN CCOc1cc(/C=C\C(N)=O)ccc1OCC#N ZINC000361633768 369447970 /nfs/dbraw/zinc/44/79/70/369447970.db2.gz FDPJOVZMCDNNMX-XQRVVYSFSA-N 0 0 246.266 1.486 40 30 BDEBRN O=S1(=O)C=C[C@H](/N=C\c2ccoc2)C1 ZINC000018170000 369568732 /nfs/dbraw/zinc/56/87/32/369568732.db2.gz KUDQFUJZKPMHJV-QFQXNISHSA-N 0 0 211.242 1.009 40 30 BDEBRN O=C(NO)c1ccnc2c(F)cccc12 ZINC000217596493 182280816 /nfs/dbraw/zinc/28/08/16/182280816.db2.gz WUNOHYJJNRRLQP-UHFFFAOYSA-N 0 0 206.176 1.493 40 30 BDEBRN CC(=O)C(C(C)=O)=C(N)C(=O)c1ccccc1 ZINC000001610313 383913220 /nfs/dbraw/zinc/91/32/20/383913220.db2.gz WTFIZXMMUIOZIS-UHFFFAOYSA-N 0 0 231.251 1.260 40 30 BDEBRN C[C@]1(c2ccc(Cl)cc2)NCC(=O)N1O ZINC000001707080 383925009 /nfs/dbraw/zinc/92/50/09/383925009.db2.gz AIEDQTQUZPPQPY-JTQLQIEISA-N 0 0 226.663 1.334 40 30 BDEBRN C=CCNS(=O)(=O)c1ccc(F)cc1C ZINC000070249971 383897977 /nfs/dbraw/zinc/89/79/77/383897977.db2.gz QLMJIMJZUOMWNI-UHFFFAOYSA-N 0 0 229.276 1.598 40 30 BDEBRN C#CCOC[C@@H]1CN(c2ccccc2)C(=O)O1 ZINC000002004181 383943332 /nfs/dbraw/zinc/94/33/32/383943332.db2.gz RXVDTRQMYILFDO-LBPRGKRZSA-N 0 0 231.251 1.662 40 30 BDEBRN COC(=O)C(=O)[C@@H](C#N)c1ccccc1 ZINC000008466709 384201396 /nfs/dbraw/zinc/20/13/96/384201396.db2.gz CNYOAFQKKKAQRW-VIFPVBQESA-N 0 0 203.197 1.036 40 30 BDEBRN N#CCN(CC#N)C(=O)NC1CCCCC1 ZINC000016137816 384452195 /nfs/dbraw/zinc/45/21/95/384452195.db2.gz MVKRNKHZTNJTEB-UHFFFAOYSA-N 0 0 220.276 1.378 40 30 BDEBRN CSC(=S)N(C)/N=C\c1ccccn1 ZINC000016956327 384475228 /nfs/dbraw/zinc/47/52/28/384475228.db2.gz KFGWPDLLHQSBGF-XFFZJAGNSA-N 0 0 225.342 1.995 40 30 BDEBRN C/C=C\C=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000016952963 384475899 /nfs/dbraw/zinc/47/58/99/384475899.db2.gz BSYZKYOLBSIPQB-UYOLCUGSSA-N 0 0 238.312 1.835 40 30 BDEBRN c1ccc2c(c1)CC/C2=N\OC[C@@H]1CO1 ZINC000017861820 384496033 /nfs/dbraw/zinc/49/60/33/384496033.db2.gz MPOHYJRZDMKDNL-ZFEMDRMUSA-N 0 0 203.241 1.752 40 30 BDEBRN Cc1nnc(SCc2ccccc2C#N)n1N ZINC000005221744 384758394 /nfs/dbraw/zinc/75/83/94/384758394.db2.gz QCNFXNUWZUCFQW-UHFFFAOYSA-N 0 0 245.311 1.464 40 30 BDEBRN CCSC(=N)NN=C1C=CC(=O)C=C1 ZINC000104079979 384796976 /nfs/dbraw/zinc/79/69/76/384796976.db2.gz UUTPCYXRZFEALT-UHFFFAOYSA-N 0 0 209.274 1.315 40 30 BDEBRN CS(=O)(=O)C/C(=N/O)c1ccc(Cl)cc1 ZINC000096524439 385274963 /nfs/dbraw/zinc/27/49/63/385274963.db2.gz OYHDUXDEWCWYEY-LUAWRHEFSA-N 0 0 247.703 1.563 40 30 BDEBRN C[C@@H](/C(=N/O)C(C)(C)C)S(C)(=O)=O ZINC000096524503 385275204 /nfs/dbraw/zinc/27/52/04/385275204.db2.gz NWKHDSOIQVJZAO-XFIBDXMASA-N 0 0 207.295 1.296 40 30 BDEBRN COC(=O)C(Cl)=NNc1ccccc1OC ZINC000097943444 385285714 /nfs/dbraw/zinc/28/57/14/385285714.db2.gz RCKGKVLFRQTNHA-LCYFTJDESA-N 0 0 242.662 1.832 40 30 BDEBRN C#CCOc1c(CC=C)cc(CO)cc1OC ZINC000409110369 385481856 /nfs/dbraw/zinc/48/18/56/385481856.db2.gz VJEFERJRHOKCJH-UHFFFAOYSA-N 0 0 232.279 1.928 40 30 BDEBRN CO[C@@H]1C(=O)N(c2cccc(Cl)c2)[C@@H]1C=O ZINC000218282062 385915252 /nfs/dbraw/zinc/91/52/52/385915252.db2.gz XKZRLVYLBMBGBT-ZJUUUORDSA-N 0 0 239.658 1.269 40 30 BDEBRN CCCc1nc(N)nc(CCC)c1C#N ZINC000223696458 386094376 /nfs/dbraw/zinc/09/43/76/386094376.db2.gz VJJMURBTOXECID-UHFFFAOYSA-N 0 0 204.277 1.835 40 30 BDEBRN O=C1ON=S=C1c1ccc(C(F)(F)F)cc1 ZINC000383017140 386161011 /nfs/dbraw/zinc/16/10/11/386161011.db2.gz GEIRMWSIVOMCKI-UHFFFAOYSA-N 0 0 247.197 1.964 40 30 in-vitro BDEBRN CN1C(=O)/C(=C\C(C#N)C#N)SC1=S ZINC000218705699 386442777 /nfs/dbraw/zinc/44/27/77/386442777.db2.gz WHJJXNQEZKAHIH-QHHAFSJGSA-N 0 0 223.282 1.024 40 30 BDEBRN C=CCOC(=O)N(CC)CC(OC)OC ZINC000095831091 386548841 /nfs/dbraw/zinc/54/88/41/386548841.db2.gz RMCBLRIIALKKPN-UHFFFAOYSA-N 0 0 217.265 1.250 40 30 BDEBRN CC(C)(C)OC(=O)N1CC[C@H](OC[C@H]2CO2)C1 ZINC000095095878 386983505 /nfs/dbraw/zinc/98/35/05/386983505.db2.gz WCGLOBUMPCMWAO-UWVGGRQHSA-N 0 0 243.303 1.411 40 30 BDEBRN COC(=O)[C@H](C#N)Cc1ccc(OC)c(OC)c1 ZINC000049836753 387005009 /nfs/dbraw/zinc/00/50/09/387005009.db2.gz RXZCURYMDVYYJC-JTQLQIEISA-N 0 0 249.266 1.559 40 30 BDEBRN C/C(=N\O)[C@H](C)N(O)[C@@H](C)/C(C)=N/O ZINC000102158965 387456897 /nfs/dbraw/zinc/45/68/97/387456897.db2.gz OMVLXJLXWQHOPU-WICUWEHESA-N 0 0 203.242 1.155 40 30 BDEBRN Cn1nc(Cc2ccccc2)c(C#N)c1N ZINC000166325298 388254559 /nfs/dbraw/zinc/25/45/59/388254559.db2.gz RURZDQIUDIGHMX-UHFFFAOYSA-N 0 0 212.256 1.465 40 30 BDEBRN Cc1ccc(S(=O)(=O)[C@@H]2C[C@H]2C=O)cc1 ZINC000217995249 388385047 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