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/nfs/dbraw/zinc/35/35/10/181353510.db2.gz AOXDUDHXBDCGQS-SMWPYCBLSA-N 0 0 241.272 -0.583 40 30 BBEBRN CNC(=N[N+](=O)[O-])NC[C@@H]1CCCO1 ZINC000038392270 343374718 /nfs/dbraw/zinc/37/47/18/343374718.db2.gz JYRJNCSOPIJOJK-LURJTMIESA-N 0 0 202.214 -0.478 40 30 BBEBRN CNC(=N[N+](=O)[O-])NC[C@H]1CCCO1 ZINC000038392271 172956659 /nfs/dbraw/zinc/95/66/59/172956659.db2.gz JYRJNCSOPIJOJK-ZCFIWIBFSA-N 0 0 202.214 -0.478 40 30 BBEBRN OC[C@@H](O)[C@@H](O)[C@H](O)CN=Nc1ccccc1 ZINC000038796942 527585871 /nfs/dbraw/zinc/58/58/71/527585871.db2.gz UJFBUGYDKFCOBD-LOVNDBIDSA-N 0 0 240.259 -0.841 40 30 in-vitro BBEBRN C=CCN1C(=O)N[C@H]2CS(=O)(=O)C[C@H]21 ZINC000040166826 166350199 /nfs/dbraw/zinc/35/01/99/166350199.db2.gz NPIITRUNKXETKI-NKWVEPMBSA-N 0 0 216.262 -0.637 40 30 BBEBRN C=CCN1C(=O)N[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000040166827 166350955 /nfs/dbraw/zinc/35/09/55/166350955.db2.gz NPIITRUNKXETKI-BQBZGAKWSA-N 0 0 216.262 -0.637 40 30 BBEBRN C=CCN1C(=O)N[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000040166828 166350775 /nfs/dbraw/zinc/35/07/75/166350775.db2.gz NPIITRUNKXETKI-RNFRBKRXSA-N 0 0 216.262 -0.637 40 30 BBEBRN C=CCN1C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000040166829 166350787 /nfs/dbraw/zinc/35/07/87/166350787.db2.gz NPIITRUNKXETKI-RQJHMYQMSA-N 0 0 216.262 -0.637 40 30 BBEBRN O=C(N[C@H]1C=CS(=O)(=O)C1)OC[C@H]1CO1 ZINC000040168228 182325548 /nfs/dbraw/zinc/32/55/48/182325548.db2.gz TVHJTNBHHWOZGB-NKWVEPMBSA-N 0 0 233.245 -0.578 40 30 BBEBRN O=C(N[C@H]1C=CS(=O)(=O)C1)OC[C@@H]1CO1 ZINC000040168230 182325985 /nfs/dbraw/zinc/32/59/85/182325985.db2.gz TVHJTNBHHWOZGB-BQBZGAKWSA-N 0 0 233.245 -0.578 40 30 BBEBRN O=C(N[C@@H]1C=CS(=O)(=O)C1)OC[C@H]1CO1 ZINC000040168232 182289353 /nfs/dbraw/zinc/28/93/53/182289353.db2.gz TVHJTNBHHWOZGB-RNFRBKRXSA-N 0 0 233.245 -0.578 40 30 BBEBRN O=C(N[C@@H]1C=CS(=O)(=O)C1)OC[C@@H]1CO1 ZINC000040168234 182288929 /nfs/dbraw/zinc/28/89/29/182288929.db2.gz TVHJTNBHHWOZGB-RQJHMYQMSA-N 0 0 233.245 -0.578 40 30 BBEBRN O=S1(=O)C=C[C@H](NC(=S)OC[C@H]2CO2)C1 ZINC000040168236 350357945 /nfs/dbraw/zinc/35/79/45/350357945.db2.gz YWZBSSVNIULGMR-NKWVEPMBSA-N 0 0 249.313 -0.413 40 30 BBEBRN O=S1(=O)C=C[C@H](NC(=S)OC[C@@H]2CO2)C1 ZINC000040168238 350357981 /nfs/dbraw/zinc/35/79/81/350357981.db2.gz YWZBSSVNIULGMR-BQBZGAKWSA-N 0 0 249.313 -0.413 40 30 BBEBRN O=S1(=O)C=C[C@@H](NC(=S)OC[C@H]2CO2)C1 ZINC000040168240 350358232 /nfs/dbraw/zinc/35/82/32/350358232.db2.gz YWZBSSVNIULGMR-RNFRBKRXSA-N 0 0 249.313 -0.413 40 30 BBEBRN O=S1(=O)C=C[C@@H](NC(=S)OC[C@@H]2CO2)C1 ZINC000040168242 350358252 /nfs/dbraw/zinc/35/82/52/350358252.db2.gz YWZBSSVNIULGMR-RQJHMYQMSA-N 0 0 249.313 -0.413 40 30 BBEBRN CN1CCN(c2nc(N)cc(N)c2C#N)CC1 ZINC000044018790 349728167 /nfs/dbraw/zinc/72/81/67/349728167.db2.gz MHIACRCCIOISCE-UHFFFAOYSA-N 0 0 232.291 -0.131 40 30 BBEBRN C=CCn1c(CO)cnc1S(C)(=O)=O ZINC000047219269 188218669 /nfs/dbraw/zinc/21/86/69/188218669.db2.gz VFWBXXHYSWKVMB-UHFFFAOYSA-N 0 0 216.262 -0.035 40 30 BBEBRN NC(=N[N+](=O)[O-])NN=Cc1ccc(O)cc1 ZINC000050446687 181180354 /nfs/dbraw/zinc/18/03/54/181180354.db2.gz GUFNHZRHEZEBGU-YHYXMXQVSA-N 0 0 223.192 -0.178 40 30 BBEBRN N[C@H]1N[C@@H](Nc2ccccc2)N[C@@H](S)N1 ZINC000054363768 384835160 /nfs/dbraw/zinc/83/51/60/384835160.db2.gz BECLKJPPYFGDBV-YIZRAAEISA-N 0 0 225.321 -0.380 40 30 BBEBRN N[C@@H]1N[C@H](S)N[C@@H](Nc2ccccc2)N1 ZINC000054363771 384834971 /nfs/dbraw/zinc/83/49/71/384834971.db2.gz BECLKJPPYFGDBV-CIUDSAMLSA-N 0 0 225.321 -0.380 40 30 BBEBRN N[C@@H]1N[C@@H](Nc2ccccc2)N[C@@H](S)N1 ZINC000054363773 384836167 /nfs/dbraw/zinc/83/61/67/384836167.db2.gz BECLKJPPYFGDBV-HLTSFMKQSA-N 0 0 225.321 -0.380 40 30 BBEBRN N[C@H]1N[C@H](S)N[C@@H](Nc2ccccc2)N1 ZINC000054363776 384835744 /nfs/dbraw/zinc/83/57/44/384835744.db2.gz BECLKJPPYFGDBV-VGMNWLOBSA-N 0 0 225.321 -0.380 40 30 BBEBRN CCC(=O)ONC(=N)C(=N)NOC(=O)CC ZINC000059435336 191000579 /nfs/dbraw/zinc/00/05/79/191000579.db2.gz ZCILBHUDKQBFEW-UHFFFAOYSA-N 0 0 230.224 -0.563 40 30 BBEBRN CO[C@H]1O[C@@H](CO)[C@@H](N=C(C)C)[C@H]1O ZINC000061965811 174906562 /nfs/dbraw/zinc/90/65/62/174906562.db2.gz RCKOEFTVECPZLA-KDXUFGMBSA-N 0 0 203.238 -0.440 40 30 BBEBRN CO[C@H]1O[C@@H](CO)[C@H](N=C(C)C)[C@H]1O ZINC000061965812 385147331 /nfs/dbraw/zinc/14/73/31/385147331.db2.gz RCKOEFTVECPZLA-MAUMQABQSA-N 0 0 203.238 -0.440 40 30 BBEBRN CO[C@H]1O[C@H](CO)[C@@H](N=C(C)C)[C@H]1O ZINC000061965814 385147323 /nfs/dbraw/zinc/14/73/23/385147323.db2.gz RCKOEFTVECPZLA-BGZDPUMWSA-N 0 0 203.238 -0.440 40 30 BBEBRN CO[C@H]1O[C@H](CO)[C@H](N=C(C)C)[C@H]1O ZINC000061965815 385146842 /nfs/dbraw/zinc/14/68/42/385146842.db2.gz RCKOEFTVECPZLA-XAVMHZPKSA-N 0 0 203.238 -0.440 40 30 BBEBRN CS(=O)(=O)N1CCN(C(=O)CC#N)CC1 ZINC000062096461 398108895 /nfs/dbraw/zinc/10/88/95/398108895.db2.gz ZCVKNEGBLBVGIT-UHFFFAOYSA-N 0 0 231.277 -0.996 40 30 BBEBRN CC(C)n1cc(/C(N)=N/O)c(=O)[nH]c1=O ZINC000062710769 385688263 /nfs/dbraw/zinc/68/82/63/385688263.db2.gz HVUISRPSQRAEGF-UHFFFAOYSA-N 0 0 212.209 -0.788 40 30 BBEBRN N/C(=N\O)c1cn(-c2ccccc2)c(=O)[nH]c1=O ZINC000062710776 385688552 /nfs/dbraw/zinc/68/85/52/385688552.db2.gz NCXDTEVHDZBZPI-UHFFFAOYSA-N 0 0 246.226 -0.380 40 30 BBEBRN N/C(CN1CCN(c2cnccn2)CC1)=N\O ZINC000070139981 343135236 /nfs/dbraw/zinc/13/52/36/343135236.db2.gz IUTPCCFYJBOQBT-UHFFFAOYSA-N 0 0 236.279 -0.655 40 30 BBEBRN N#Cc1nnc2nc(C(F)(F)F)nn2c1N ZINC000070450770 181178030 /nfs/dbraw/zinc/17/80/30/181178030.db2.gz HGFONNZVAMZUDP-UHFFFAOYSA-N 0 0 229.125 -0.008 40 30 BBEBRN NC(N=O)NN=C1c2ccccc2NC1=O ZINC000071331739 181200463 /nfs/dbraw/zinc/20/04/63/181200463.db2.gz YTSBZEQMCKDSND-UHFFFAOYSA-N 0 0 219.204 -0.154 40 30 BBEBRN Cn1nc(CC#N)c2c1CCS(=O)(=O)C2 ZINC000072209754 259315916 /nfs/dbraw/zinc/31/59/16/259315916.db2.gz MFUHLLBDLZKTSD-UHFFFAOYSA-N 0 0 225.273 -0.043 40 30 BBEBRN N#CCc1n[nH]c2c1CS(=O)(=O)CC2 ZINC000072209763 259316111 /nfs/dbraw/zinc/31/61/11/259316111.db2.gz OQPBBORVTNPILM-UHFFFAOYSA-N 0 0 211.246 -0.053 40 30 BBEBRN C=CCn1c(N)nc2c1c(=O)[nH]c(=O)n2C ZINC000072226857 519195383 /nfs/dbraw/zinc/19/53/83/519195383.db2.gz XGITZVLNFQXQOD-UHFFFAOYSA-N 0 0 221.220 -0.809 40 30 BBEBRN O=C(O[C@H]1CCOC1)ON1C(=O)CCC1=O ZINC000072399525 384221507 /nfs/dbraw/zinc/22/15/07/384221507.db2.gz SAWUNSFFYCOVPE-LURJTMIESA-N 0 0 229.188 -0.008 40 30 in-vitro BBEBRN CC1S(=O)(=O)OCCOS1(=O)=O ZINC000073370975 168191185 /nfs/dbraw/zinc/19/11/85/168191185.db2.gz XPMXSCXQTAOMAE-UHFFFAOYSA-N 0 0 216.236 -0.961 40 30 BBEBRN CC[C@@]1(N)NC(=O)[C@]2(C#N)[C@H]1C2(C#N)C#N ZINC000078547469 171213533 /nfs/dbraw/zinc/21/35/33/171213533.db2.gz QXCCPNOHDFEMRG-WHFVKQHSSA-N 0 0 215.216 -0.645 40 30 BBEBRN CCC[C@@]1(N)NC(=O)[C@]2(C#N)[C@H]1C2(C#N)C#N ZINC000078547480 398259899 /nfs/dbraw/zinc/25/98/99/398259899.db2.gz BMKRCOHYGBDOIC-PPKCKEKNSA-N 0 0 229.243 -0.255 40 30 BBEBRN CCC[C@]1(N)NC(=O)[C@]2(C#N)[C@H]1C2(C#N)C#N ZINC000078547484 398259752 /nfs/dbraw/zinc/25/97/52/398259752.db2.gz BMKRCOHYGBDOIC-GGVZMXCHSA-N 0 0 229.243 -0.255 40 30 BBEBRN C[NH+](C)CCn1cc(C#N)c(=O)[n-]c1=O ZINC000086887472 352732866 /nfs/dbraw/zinc/73/28/66/352732866.db2.gz NTQPTOQNPRYUIP-UHFFFAOYSA-N 0 0 208.221 -0.618 40 30 BBEBRN C[C@@H](Cn1cc(C#N)c(=O)[n-]c1=O)[NH+](C)C ZINC000086887619 352732747 /nfs/dbraw/zinc/73/27/47/352732747.db2.gz HFBDBBJAAICHQB-ZETCQYMHSA-N 0 0 222.248 -0.229 40 30 BBEBRN C[C@H](Cn1cc(C#N)c(=O)[n-]c1=O)[NH+](C)C ZINC000086887622 352733744 /nfs/dbraw/zinc/73/37/44/352733744.db2.gz HFBDBBJAAICHQB-SSDOTTSWSA-N 0 0 222.248 -0.229 40 30 BBEBRN C=CCOC(=O)N1CCN[C@H](CO)C1 ZINC000091365493 386297255 /nfs/dbraw/zinc/29/72/55/386297255.db2.gz HHSYREYRVGJSRZ-QMMMGPOBSA-N 0 0 200.238 -0.425 40 30 BBEBRN C=CCOC(=O)N1CCN[C@@H](CO)C1 ZINC000091365494 386297012 /nfs/dbraw/zinc/29/70/12/386297012.db2.gz HHSYREYRVGJSRZ-MRVPVSSYSA-N 0 0 200.238 -0.425 40 30 BBEBRN N#Cc1cn(CC[NH+]2CCCC2)c(=O)[n-]c1=O ZINC000094342988 356849247 /nfs/dbraw/zinc/84/92/47/356849247.db2.gz BQAXKYURUDUTAB-UHFFFAOYSA-N 0 0 234.259 -0.084 40 30 BBEBRN Cn1cc(CCC(=O)NC[C@@H]2CO2)cn1 ZINC000095096796 385358915 /nfs/dbraw/zinc/35/89/15/385358915.db2.gz ADELGKIDPWGCAH-SECBINFHSA-N 0 0 209.249 -0.132 40 30 BBEBRN Cn1cc(CCC(=O)NC[C@H]2CO2)cn1 ZINC000095096797 385361544 /nfs/dbraw/zinc/36/15/44/385361544.db2.gz ADELGKIDPWGCAH-VIFPVBQESA-N 0 0 209.249 -0.132 40 30 BBEBRN CC(=N/NC(N)=S)/C(C)=N\NC(N)=S ZINC000095616622 187628017 /nfs/dbraw/zinc/62/80/17/187628017.db2.gz AFKZAGKQOZCAIZ-UIYSNZQUSA-N 0 0 232.338 -0.595 40 30 BBEBRN CS(=O)(=O)OC/C=C\COS(C)(=O)=O ZINC000095831515 384401678 /nfs/dbraw/zinc/40/16/78/384401678.db2.gz ROPXCSBPIJQJTK-ARJAWSKDSA-N 0 0 244.290 -0.505 40 30 BBEBRN CS(=O)(=O)OC/C=C/COS(C)(=O)=O ZINC000095831516 175433553 /nfs/dbraw/zinc/43/35/53/175433553.db2.gz ROPXCSBPIJQJTK-ONEGZZNKSA-N 0 0 244.290 -0.505 40 30 BBEBRN C[C@@H](OS(C)(=O)=O)[C@H](C)OS(C)(=O)=O ZINC000095831718 177021797 /nfs/dbraw/zinc/02/17/97/177021797.db2.gz WRAXODRAAIYKAW-OLQVQODUSA-N 0 0 246.306 -0.284 40 30 BBEBRN C=CCN1C[C@@H]2CN(C(=O)COC)C[C@@H]2C1=O ZINC000096245040 166360959 /nfs/dbraw/zinc/36/09/59/166360959.db2.gz QPSHXFKVFCSPPG-ZJUUUORDSA-N 0 0 238.287 -0.264 40 30 BBEBRN C#CCOC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000096305980 386594084 /nfs/dbraw/zinc/59/40/84/386594084.db2.gz QUQKRFMNXZRJHF-NSHDSACASA-N 0 0 212.293 -0.756 40 30 BBEBRN O=c1c2nccnc2ncn1C[C@@H]1CO1 ZINC000096510708 182990100 /nfs/dbraw/zinc/99/01/00/182990100.db2.gz NQKBGWULRGTJTG-ZCFIWIBFSA-N 0 0 204.189 -0.415 40 30 BBEBRN O=c1c2nccnc2ncn1C[C@H]1CO1 ZINC000096510709 182990598 /nfs/dbraw/zinc/99/05/98/182990598.db2.gz NQKBGWULRGTJTG-LURJTMIESA-N 0 0 204.189 -0.415 40 30 BBEBRN CS(=O)(=O)C1(/C(N)=N/O)CCOCC1 ZINC000096524311 385275516 /nfs/dbraw/zinc/27/55/16/385275516.db2.gz BXJXZVGJLIUKKK-UHFFFAOYSA-N 0 0 222.266 -0.673 40 30 BBEBRN CCS(=O)(=O)C[C@@H]1C[C@]1(C#N)CO ZINC000096525625 385278221 /nfs/dbraw/zinc/27/82/21/385278221.db2.gz KXQSRWIBPPKUSE-YUMQZZPRSA-N 0 0 203.263 -0.057 40 30 BBEBRN CCS(=O)(=O)C[C@H]1C[C@]1(C#N)CO ZINC000096525627 385277706 /nfs/dbraw/zinc/27/77/06/385277706.db2.gz 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