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333641041 /nfs/dbraw/zinc/64/10/41/333641041.db2.gz YAMYGKCHZGSBHX-CYBMUJFWSA-N 0 0 286.372 -0.222 10 30 CBEERN C[C@H](CNS(=O)(=O)C[C@H]1CCCO1)/C(N)=N/O ZINC000063156860 524491054 /nfs/dbraw/zinc/49/10/54/524491054.db2.gz VULLSDWJJIGYOQ-HTQZYQBOSA-N 0 0 265.335 -0.533 10 30 CBEERN CSCC[C@@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000050027068 571766290 /nfs/dbraw/zinc/76/62/90/571766290.db2.gz OOULJWDSSVOMHX-NTSWFWBYSA-N 0 0 252.361 -0.434 10 30 endogenous,in-man CBEERN N#Cc1cccc(CN[C@@H]2CS(=O)(=O)C[C@H]2O)c1 ZINC000037749351 656003497 /nfs/dbraw/zinc/00/34/97/656003497.db2.gz OLZYNNXRHOZMFP-VXGBXAGGSA-N 0 0 266.322 -0.194 10 30 CBEERN C#CCN1CCN(C(=O)[C@@H]2C[C@@H]2C(=O)OC)CC1 ZINC000171217273 656082832 /nfs/dbraw/zinc/08/28/32/656082832.db2.gz WXKLEZOPQWQNPS-MNOVXSKESA-N 0 0 250.298 -0.427 10 30 CBEERN CN1CCN([C@@H]2CC(=O)N(C3CC3)C2=O)C[C@@H]1C#N ZINC000329895984 282962085 /nfs/dbraw/zinc/96/20/85/282962085.db2.gz CEFFDGUOJUSXIH-WDEREUQCSA-N 0 0 262.313 -0.584 10 30 CBEERN NC(=O)CCNC(=O)c1sccc1C#CCO ZINC000104297814 185958735 /nfs/dbraw/zinc/95/87/35/185958735.db2.gz JZSAPVBCEGDOAW-UHFFFAOYSA-N 0 0 252.295 -0.303 10 30 CBEERN Cc1nn(C)c(Sc2nnnn2C)c1/C(N)=N/O ZINC000104306481 185961646 /nfs/dbraw/zinc/96/16/46/185961646.db2.gz DGYALBPVSMLGGS-UHFFFAOYSA-N 0 0 268.306 -0.502 10 30 CBEERN CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3ncc(C#N)c3N)[C@@H]2O1 ZINC000034328957 351384746 /nfs/dbraw/zinc/38/47/46/351384746.db2.gz DUHRKEOADQQBRD-TURQNECASA-N 0 0 280.284 -0.253 10 30 CBEERN Cn1cc(CN[C@@H]2CCC[C@@H]2C#N)c(=O)n(C)c1=O ZINC000061891550 351572429 /nfs/dbraw/zinc/57/24/29/351572429.db2.gz YGERECJUYSWNGJ-MWLCHTKSSA-N 0 0 262.313 -0.134 10 30 CBEERN O=C(CCN1C(=O)CCC1=O)ON1C(=O)CCC1=O ZINC000114834476 351819162 /nfs/dbraw/zinc/81/91/62/351819162.db2.gz CTZVIMKSXVEGNG-UHFFFAOYSA-N 0 0 268.225 -0.867 10 30 CBEERN C=CCCO[C@@H](C)C(=O)NC[C@H](O)CN1CCOCC1 ZINC000128153345 351865299 /nfs/dbraw/zinc/86/52/99/351865299.db2.gz UAICWJPFRQPZBL-STQMWFEESA-N 0 0 286.372 -0.223 10 30 CBEERN C=CCOCCCC(=O)NC[C@H](O)CN1CCOCC1 ZINC000128054168 351865441 /nfs/dbraw/zinc/86/54/41/351865441.db2.gz YAMYGKCHZGSBHX-ZDUSSCGKSA-N 0 0 286.372 -0.222 10 30 CBEERN N#CCCN1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000134824729 351908818 /nfs/dbraw/zinc/90/88/18/351908818.db2.gz UDHZFMSZEKIDBF-LLVKDONJSA-N 0 0 252.318 -0.967 10 30 CBEERN CC(C)[C@](C)(C#N)NC(=O)CN1CCOC[C@@H]1CO ZINC000168789136 351995700 /nfs/dbraw/zinc/99/57/00/351995700.db2.gz NURMQJORNOPOKB-AAEUAGOBSA-N 0 0 269.345 -0.266 10 30 CBEERN N#Cc1ccc(NC(=O)CN2C[C@H](O)C[C@@H]2CO)cc1 ZINC000185180805 352116607 /nfs/dbraw/zinc/11/66/07/352116607.db2.gz QVMLEYNGURNBLH-CHWSQXEVSA-N 0 0 275.308 -0.076 10 30 CBEERN O=C(C#CBr)N[C@@H]1C=CS(=O)(=O)C1 ZINC000306894516 352753286 /nfs/dbraw/zinc/75/32/86/352753286.db2.gz ZCIIVSVFMQNNMT-ZCFIWIBFSA-N 0 0 264.100 -0.231 10 30 CBEERN CS(=O)(=O)N1CCN(C(=O)C#CBr)CC1 ZINC000306806665 352753420 /nfs/dbraw/zinc/75/34/20/352753420.db2.gz KMJQLZLWEGGTAB-UHFFFAOYSA-N 0 0 295.158 -0.554 10 30 CBEERN O=C(C#CBr)N1CCS(=O)CC1 ZINC000306446314 352753573 /nfs/dbraw/zinc/75/35/73/352753573.db2.gz BAFFCDALOGUZPL-UHFFFAOYSA-N 0 0 250.117 -0.067 10 30 CBEERN CO[C@H]1C[C@H](CO)N(S(=O)(=O)c2ccc(C#N)nc2)C1 ZINC000343181179 353257762 /nfs/dbraw/zinc/25/77/62/353257762.db2.gz CQTHPQMRDHCXMQ-MNOVXSKESA-N 0 0 297.336 -0.276 10 30 CBEERN CO[C@H]1C[C@@H](CO)N(S(=O)(=O)c2cncc(C#N)c2)C1 ZINC000352893195 353509440 /nfs/dbraw/zinc/50/94/40/353509440.db2.gz NZZNKSTUEDQKPW-QWRGUYRKSA-N 0 0 297.336 -0.276 10 30 CBEERN CO[C@@H]1C[C@@H](CO)N(S(=O)(=O)N(C)C[C@@H](C)C#N)C1 ZINC000367041266 353680024 /nfs/dbraw/zinc/68/00/24/353680024.db2.gz UATDMTBJDVXCBO-GARJFASQSA-N 0 0 291.373 -0.596 10 30 CBEERN C[C@@H](CC#N)N(C)S(=O)(=O)NC[C@H]1CN(C)CCO1 ZINC000367164046 353680859 /nfs/dbraw/zinc/68/08/59/353680859.db2.gz FXCZOMCAHOIIKS-QWRGUYRKSA-N 0 0 290.389 -0.615 10 30 CBEERN C[C@H](C#N)CN(C)S(=O)(=O)NC[C@@H]1CN(C)CCO1 ZINC000369115826 353687550 /nfs/dbraw/zinc/68/75/50/353687550.db2.gz JUMPLTZRYMAEEJ-GHMZBOCLSA-N 0 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/nfs/dbraw/zinc/20/30/78/220203078.db2.gz DBZFQVZONOHRQE-JTQLQIEISA-N 0 0 297.384 -0.053 10 30 CBEERN C#CCOCCC(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000153740740 220213186 /nfs/dbraw/zinc/21/31/86/220213186.db2.gz UUDISIBXCTUONW-ZDUSSCGKSA-N 0 0 266.341 -0.041 10 30 CBEERN COCC(=O)NC1CN(C[C@@H](C#N)CCC#N)C1 ZINC000185092965 220226974 /nfs/dbraw/zinc/22/69/74/220226974.db2.gz RVVTUZGISUDPCU-SNVBAGLBSA-N 0 0 250.302 -0.123 10 30 CBEERN C=CCNC(=O)CNC(=O)N1CCCNC(=O)[C@@H]1C ZINC000191551086 220233082 /nfs/dbraw/zinc/23/30/82/220233082.db2.gz JHYQCDHPAOJOQN-VIFPVBQESA-N 0 0 268.317 -0.791 10 30 CBEERN CCOC(=O)N1CCN(c2cncc(/C=N/NN)n2)CC1 ZINC000584655268 374376263 /nfs/dbraw/zinc/37/62/63/374376263.db2.gz FHNMBILBWXDNCZ-OVCLIPMQSA-N 0 0 293.331 -0.448 10 30 CBEERN C#CCNC(=O)CNc1nnnn1-c1ccccc1 ZINC000302771323 220326026 /nfs/dbraw/zinc/32/60/26/220326026.db2.gz ZYOODYWDZMWBBD-UHFFFAOYSA-N 0 0 256.269 -0.176 10 30 CBEERN C=C(C)CN(CC)C(=O)CN1CCC([C@@H](O)C(N)=O)CC1 ZINC000299753011 220324438 /nfs/dbraw/zinc/32/44/38/220324438.db2.gz WMHCIEDPCRRYFV-CQSZACIVSA-N 0 0 297.399 -0.031 10 30 CBEERN CN1CCN(S(=O)(=O)CC[C@@H]2CCOC2)C[C@@H]1C#N ZINC000328784594 220328530 /nfs/dbraw/zinc/32/85/30/220328530.db2.gz VTYOAZTZFYFREB-RYUDHWBXSA-N 0 0 287.385 -0.118 10 30 CBEERN CN(C)C(=O)[C@H]1CC[C@@H](C(=O)N2CCN(C)[C@@H](C#N)C2)O1 ZINC000329480788 220338167 /nfs/dbraw/zinc/33/81/67/220338167.db2.gz DDXPUNFKTJFQHV-TUAOUCFPSA-N 0 0 294.355 -0.712 10 30 CBEERN CN1CCN(C(=O)NCCN2CCNC(=O)C2)C[C@H]1C#N ZINC000329923602 220345515 /nfs/dbraw/zinc/34/55/15/220345515.db2.gz IQBNISRLLIAORA-LLVKDONJSA-N 0 0 294.359 -0.688 10 30 CBEERN CO[C@@H]1COC[C@@H]1NC(=O)N1CCN(C)[C@H](C#N)C1 ZINC000333681997 220384811 /nfs/dbraw/zinc/38/48/11/220384811.db2.gz ZYMBWOWSYSPXLX-OUAUKWLOSA-N 0 0 268.317 -0.751 10 30 CBEERN CSc1c(C#N)c2c(nc(N)[nH]c2=O)n1C[C@H](O)CO ZINC000005890005 170150830 /nfs/dbraw/zinc/15/08/30/170150830.db2.gz FWVFSTMVVXVNBP-YFKPBYRVSA-N 0 0 295.324 -0.746 10 30 CBEERN CSc1c(C#N)c2c(nc(N)[nH]c2=O)n1C[C@@H](O)CO ZINC000005890020 170151045 /nfs/dbraw/zinc/15/10/45/170151045.db2.gz FWVFSTMVVXVNBP-RXMQYKEDSA-N 0 0 295.324 -0.746 10 30 CBEERN CSc1c(C#N)c2c(ncnc2N)n1C[C@@H](O)CO ZINC000005929334 170156713 /nfs/dbraw/zinc/15/67/13/170156713.db2.gz UAVHGFOCESJXIH-ZCFIWIBFSA-N 0 0 279.325 -0.040 10 30 CBEERN N=C(NN=Cc1ccc([N+](=O)[O-])o1)c1nonc1N ZINC000008856678 170357601 /nfs/dbraw/zinc/35/76/01/170357601.db2.gz RBUAQXLUSLQCNK-JYOAFUTRSA-N 0 0 265.189 -0.108 10 30 CBEERN CN(CCC#N)S(=O)(=O)c1ccc(NN)nc1 ZINC000021505971 171307594 /nfs/dbraw/zinc/30/75/94/171307594.db2.gz XNMZKGITGYHKEM-UHFFFAOYSA-N 0 0 255.303 -0.099 10 30 CBEERN C=CCNC(=O)[C@H](C)N1CC[NH+](CCC(=O)[O-])CC1 ZINC000035687300 172355531 /nfs/dbraw/zinc/35/55/31/172355531.db2.gz FBOKVXFEVZZEEL-NSHDSACASA-N 0 0 269.345 -0.231 10 30 CBEERN NC(=O)CNS(=O)(=O)c1cccc(C#CCCO)c1 ZINC000037577219 173525277 /nfs/dbraw/zinc/52/52/77/173525277.db2.gz WWIYFANPJUGUGR-UHFFFAOYSA-N 0 0 282.321 -0.816 10 30 CBEERN N#CCN(Cc1ccccc1)C(=O)[C@H](N)CC(N)=O ZINC000038101629 174117949 /nfs/dbraw/zinc/11/79/49/174117949.db2.gz WWKOJMWNPVJSND-LLVKDONJSA-N 0 0 260.297 -0.259 10 30 CBEERN CCN(CC/C(N)=N/O)S(=O)(=O)N1CCCC1 ZINC000042454037 174746538 /nfs/dbraw/zinc/74/65/38/174746538.db2.gz GIXAVCPYAOGITP-UHFFFAOYSA-N 0 0 264.351 -0.215 10 30 CBEERN CS(=O)(=O)c1ccc(CNC(=O)C/C(N)=N/O)cc1 ZINC000045174501 175323009 /nfs/dbraw/zinc/32/30/09/175323009.db2.gz CXAWPXUNLOGBGS-UHFFFAOYSA-N 0 0 285.325 -0.157 10 30 CBEERN C=CC[C@@H](CO)NC(=O)NC[C@@H](C)N1CCOCC1 ZINC000182936403 544483094 /nfs/dbraw/zinc/48/30/94/544483094.db2.gz HJKCTQUEEABUMT-NEPJUHHUSA-N 0 0 271.361 -0.057 10 30 CBEERN C=CC[C@H](CO)NC(=O)NC[C@H](C)N1CCOCC1 ZINC000182936425 544483378 /nfs/dbraw/zinc/48/33/78/544483378.db2.gz HJKCTQUEEABUMT-NWDGAFQWSA-N 0 0 271.361 -0.057 10 30 CBEERN C=CC[C@H](CO)NC(=O)NC[C@@H](C)N1CCOCC1 ZINC000182936443 544483532 /nfs/dbraw/zinc/48/35/32/544483532.db2.gz HJKCTQUEEABUMT-VXGBXAGGSA-N 0 0 271.361 -0.057 10 30 CBEERN 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