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/nfs/dbraw/zinc/91/88/16/345918816.db2.gz VJXMTRRWYMMAHD-UHFFFAOYSA-N 0 1 171.244 1.003 10 30 ADEEMN C#CC[N@@H+]1CCC[C@@H](SCC)C1 307249093 345921457 /nfs/dbraw/zinc/92/14/57/345921457.db2.gz NZODWTSMRVQEOF-SNVBAGLBSA-N 0 1 183.320 1.837 10 30 ADEEMN C#CC[N@@H+]1CCC[C@H](SCC)C1 307249092 345921717 /nfs/dbraw/zinc/92/17/17/345921717.db2.gz NZODWTSMRVQEOF-JTQLQIEISA-N 0 1 183.320 1.837 10 30 ADEEMN C[C@H](CC#N)N1CCC[C@H](O)[C@H]1C 307250286 345921991 /nfs/dbraw/zinc/92/19/91/345921991.db2.gz PJMLYCSRHFCWED-BBBLOLIVSA-N 0 1 182.267 1.134 10 30 ADEEMN C[C@H]1[C@H](O)CCCN1[C@H](C)CC#N 307250288 345922120 /nfs/dbraw/zinc/92/21/20/345922120.db2.gz PJMLYCSRHFCWED-KXUCPTDWSA-N 0 1 182.267 1.134 10 30 ADEEMN C[C@H]1[C@@H](O)CCCN1[C@H](C)CC#N 307250292 345922488 /nfs/dbraw/zinc/92/24/88/345922488.db2.gz PJMLYCSRHFCWED-UTLUCORTSA-N 0 1 182.267 1.134 10 30 ADEEMN C[C@H](CC#N)N1CCC[C@@H](O)[C@H]1C 307250290 345922568 /nfs/dbraw/zinc/92/25/68/345922568.db2.gz PJMLYCSRHFCWED-OPRDCNLKSA-N 0 1 182.267 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/nfs/dbraw/zinc/93/71/15/345937115.db2.gz MCOQCDOINKHTLZ-PTYLAXBQSA-N 0 1 156.181 1.054 10 30 ADEEMN CC(C=O)=C(O)[C@H]1CCOC1 307269066 345937182 /nfs/dbraw/zinc/93/71/82/345937182.db2.gz MCOQCDOINKHTLZ-KNIZRNDPSA-N 0 1 156.181 1.054 10 30 ADEEMN COC(=O)c1cc(O)c(C#N)c(F)c1 307274786 345941084 /nfs/dbraw/zinc/94/10/84/345941084.db2.gz ORAJOZGYTDIZGH-UHFFFAOYSA-N 0 1 195.149 1.190 10 30 ADEEMN C[C@H]1CCSCCN1CC=O 307277832 345943098 /nfs/dbraw/zinc/94/30/98/345943098.db2.gz SMIATPBJKHNTGV-QMMMGPOBSA-N 0 1 173.281 1.013 10 30 ADEEMN COC(=O)c1ccc(F)c(O)c1C#N 307316450 345966542 /nfs/dbraw/zinc/96/65/42/345966542.db2.gz BAVRTWLLHDAHKV-UHFFFAOYSA-N 0 1 195.149 1.190 10 30 ADEEMN CC(C)(C)C(C)(C)N/C(N)=N/O 307326603 345973456 /nfs/dbraw/zinc/97/34/56/345973456.db2.gz ULFKWOXBRDVVAJ-UHFFFAOYSA-N 0 1 173.260 1.105 10 30 ADEEMN NN=C(N)Nc1ccsc1Cl 307327814 345973790 /nfs/dbraw/zinc/97/37/90/345973790.db2.gz JUZVIQZJFVRZHW-UHFFFAOYSA-N 0 1 190.659 1.002 10 30 ADEEMN C#CC[C@H](N)c1coc(C)n1 307346830 345985474 /nfs/dbraw/zinc/98/54/74/345985474.db2.gz PIERLBWQWCQLCM-ZETCQYMHSA-N 0 1 150.181 1.006 10 30 ADEEMN C#CC[C@@H](N)c1coc(C)n1 307346829 345985467 /nfs/dbraw/zinc/98/54/67/345985467.db2.gz PIERLBWQWCQLCM-SSDOTTSWSA-N 0 1 150.181 1.006 10 30 ADEEMN C[C@@H]1CSCCN1C(C)(C)C=O 307351435 345988169 /nfs/dbraw/zinc/98/81/69/345988169.db2.gz BGISGOUFHCDSPM-MRVPVSSYSA-N 0 1 187.308 1.401 10 30 ADEEMN CN(CC=O)C1CC(C)(C)C1 307356156 345991362 /nfs/dbraw/zinc/99/13/62/345991362.db2.gz XSCQXAVSWBPKAU-UHFFFAOYSA-N 0 1 155.241 1.306 10 30 ADEEMN O=C1C=CC(Cl)=NC1=C[O-] 307357897 345992257 /nfs/dbraw/zinc/99/22/57/345992257.db2.gz XNKURHCOJDWJRC-ONEGZZNKSA-N 0 1 157.556 1.162 10 30 ADEEMN O=C1C=CC(Cl)=NC1=CO 307357897 345992262 /nfs/dbraw/zinc/99/22/62/345992262.db2.gz XNKURHCOJDWJRC-ONEGZZNKSA-N 0 1 157.556 1.162 10 30 ADEEMN O=Cc1nc(Cl)ccc1O 307357897 345992267 /nfs/dbraw/zinc/99/22/67/345992267.db2.gz XNKURHCOJDWJRC-ONEGZZNKSA-N 0 1 157.556 1.162 10 30 ADEEMN N#Cc1cccc(F)c1CN 307359114 345993565 /nfs/dbraw/zinc/99/35/65/345993565.db2.gz CURBGKBHXPPAIM-UHFFFAOYSA-N 0 1 150.156 1.156 10 30 ADEEMN C[C@@H]1CCCC[C@]1(C)N/C(N)=N/O 307373378 346001971 /nfs/dbraw/zinc/00/19/71/346001971.db2.gz WLALXXPZRVCHJN-APPZFPTMSA-N 0 1 185.271 1.249 10 30 ADEEMN C[C@@H]1CCCC[C@@]1(C)N/C(N)=N/O 307373381 346002107 /nfs/dbraw/zinc/00/21/07/346002107.db2.gz WLALXXPZRVCHJN-VXNVDRBHSA-N 0 1 185.271 1.249 10 30 ADEEMN C[C@H]1CCCC[C@]1(C)N/C(N)=N/O 307373379 346002212 /nfs/dbraw/zinc/00/22/12/346002212.db2.gz WLALXXPZRVCHJN-CBAPKCEASA-N 0 1 185.271 1.249 10 30 ADEEMN CCON=C(C)c1ncc[nH]1 307374761 346003183 /nfs/dbraw/zinc/00/31/83/346003183.db2.gz YGLRAANMDLMWPX-POHAHGRESA-N 0 1 153.185 1.170 10 30 ADEEMN C/C=N/O[C@H]1CCCN(C)C1 307396606 346015651 /nfs/dbraw/zinc/01/56/51/346015651.db2.gz PFMIFILUUXMLTB-FVKOELHVSA-N 0 1 156.229 1.103 10 30 ADEEMN C/C=N/O[C@@H]1CCCN(C)C1 307396607 346015873 /nfs/dbraw/zinc/01/58/73/346015873.db2.gz PFMIFILUUXMLTB-KLUICZCQSA-N 0 1 156.229 1.103 10 30 ADEEMN C[C@H]1C[C@H]1NCc1nc(C#N)cs1 307414277 346028579 /nfs/dbraw/zinc/02/85/79/346028579.db2.gz SSMXEFMDGQTOEF-POYBYMJQSA-N 0 1 193.275 1.513 10 30 ADEEMN C[C@H]1C[C@@H]1NCc1nc(C#N)cs1 307414279 346028709 /nfs/dbraw/zinc/02/87/09/346028709.db2.gz SSMXEFMDGQTOEF-XPUUQOCRSA-N 0 1 193.275 1.513 10 30 ADEEMN CC[C@H](O)C[C@@]1(C#N)CCCNC1 307423633 346033094 /nfs/dbraw/zinc/03/30/94/346033094.db2.gz NRRMBNZIZNQMNM-VHSXEESVSA-N 0 1 182.267 1.041 10 30 ADEEMN CC[C@@H](O)C[C@]1(C#N)CCCNC1 307423636 346033171 /nfs/dbraw/zinc/03/31/71/346033171.db2.gz NRRMBNZIZNQMNM-ZJUUUORDSA-N 0 1 182.267 1.041 10 30 ADEEMN CC[C@H](O)C[C@]1(C#N)CCCNC1 307423632 346033209 /nfs/dbraw/zinc/03/32/09/346033209.db2.gz NRRMBNZIZNQMNM-UWVGGRQHSA-N 0 1 182.267 1.041 10 30 ADEEMN CC[C@@H](O)C[C@@]1(C#N)CCCNC1 307423630 346033287 /nfs/dbraw/zinc/03/32/87/346033287.db2.gz NRRMBNZIZNQMNM-NXEZZACHSA-N 0 1 182.267 1.041 10 30 ADEEMN CC[N@H+]1CC/C(=C\C(C)=O)C1 307427000 346034747 /nfs/dbraw/zinc/03/47/47/346034747.db2.gz QCLGZBHSFOQIFN-RMKNXTFCSA-N 0 1 153.225 1.227 10 30 ADEEMN COc1ccc(C#N)c2c1OCC2=O 307429275 346035771 /nfs/dbraw/zinc/03/57/71/346035771.db2.gz INWSGLKGBUMGDL-UHFFFAOYSA-N 0 1 189.170 1.142 10 30 ADEEMN COC(=O)c1cc(F)cc(O)c1C#N 307443531 346043471 /nfs/dbraw/zinc/04/34/71/346043471.db2.gz BAOMCOUQRQXKNI-UHFFFAOYSA-N 0 1 195.149 1.190 10 30 ADEEMN CC#CCN(C)C[C@@H]1CCCO1 307444353 346044092 /nfs/dbraw/zinc/04/40/92/346044092.db2.gz BULXTUATZGXTMO-JTQLQIEISA-N 0 1 167.252 1.121 10 30 ADEEMN C#C[C@@H](NCC)c1cc(C)cc(C)n1 307445282 346044501 /nfs/dbraw/zinc/04/45/01/346044501.db2.gz CKIKSQRPQVKEAT-LLVKDONJSA-N 0 1 188.274 1.982 10 30 ADEEMN C#C[C@H](NCC)c1cc(C)cc(C)n1 307445619 346045167 /nfs/dbraw/zinc/04/51/67/346045167.db2.gz CKIKSQRPQVKEAT-NSHDSACASA-N 0 1 188.274 1.982 10 30 ADEEMN C#C[C@@H](N)c1ccc(C)c(C)n1 307463502 346055683 /nfs/dbraw/zinc/05/56/83/346055683.db2.gz LABYUJRZHCFOFW-SECBINFHSA-N 0 1 160.220 1.331 10 30 ADEEMN C#C[C@H](N)c1ccc(C)c(C)n1 307463504 346055913 /nfs/dbraw/zinc/05/59/13/346055913.db2.gz LABYUJRZHCFOFW-VIFPVBQESA-N 0 1 160.220 1.331 10 30 ADEEMN C=C[C@@H](N)c1coc(C)n1 307468401 346058976 /nfs/dbraw/zinc/05/89/76/346058976.db2.gz RCLSPPUHNZUGPY-ZCFIWIBFSA-N 0 1 138.170 1.169 10 30 ADEEMN C#CCN(C)c1nc(C)ccc1N 307478020 346064633 /nfs/dbraw/zinc/06/46/33/346064633.db2.gz MWJLXCMSPWYPBY-UHFFFAOYSA-N 0 1 175.235 1.042 10 30 ADEEMN Cc1cnccc1-n1cc(C#N)cn1 307491116 346071787 /nfs/dbraw/zinc/07/17/87/346071787.db2.gz HGGTZZOHXNTXBV-UHFFFAOYSA-N 0 1 184.202 1.447 10 30 ADEEMN C#C[C@H](NC)c1cc(C)cc(C)n1 307494719 346074054 /nfs/dbraw/zinc/07/40/54/346074054.db2.gz BTPAIEUOKSOQOD-JTQLQIEISA-N 0 1 174.247 1.592 10 30 ADEEMN C#C[C@@H](NC)c1cc(C)cc(C)n1 307494722 346074189 /nfs/dbraw/zinc/07/41/89/346074189.db2.gz BTPAIEUOKSOQOD-SNVBAGLBSA-N 0 1 174.247 1.592 10 30 ADEEMN C#C[C@H](N)c1cccc(OC)c1F 307498454 346075876 /nfs/dbraw/zinc/07/58/76/346075876.db2.gz KTANBSDXTWTPEX-QMMMGPOBSA-N 0 1 179.194 1.467 10 30 ADEEMN C#C[C@@H](N)c1cccc(OC)c1F 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C=C(Cl)CNCC[S@](=O)CC 217332266 573302271 /nfs/dbraw/zinc/30/22/71/573302271.db2.gz QXUCPLNFCFZSOV-LLVKDONJSA-N 0 1 195.715 1.097 10 30 ADEEMN CC(C)C[C@H](CO)CN[C@@H](C)CC#N 308547777 573303497 /nfs/dbraw/zinc/30/34/97/573303497.db2.gz WFBLZDKDFHGKKJ-QWRGUYRKSA-N 0 1 198.310 1.533 10 30 ADEEMN C=C(C(=O)[O-])[C@@H]1CCCC[N@@H+]1C 258001055 573313262 /nfs/dbraw/zinc/31/32/62/573313262.db2.gz AKXWVVHWGNXGAL-QMMMGPOBSA-N 0 1 169.224 1.112 10 30 ADEEMN C=C(CC(=O)[O-])[C@H]1CCCC[N@@H+]1CC 258255254 573313313 /nfs/dbraw/zinc/31/33/13/573313313.db2.gz QVKDXEJDDWVDJR-SNVBAGLBSA-N 0 1 197.278 1.892 10 30 ADEEMN N#Cc1cc(-c2ncccn2)ccc1O 715767893 573313324 /nfs/dbraw/zinc/31/33/24/573313324.db2.gz FVSGPFADBLESOO-UHFFFAOYSA-N 0 1 197.197 1.721 10 30 ADEEMN C=C(C(=O)[O-])[C@H]1CCCC[N@@H+]1C 258001052 573314713 /nfs/dbraw/zinc/31/47/13/573314713.db2.gz AKXWVVHWGNXGAL-MRVPVSSYSA-N 0 1 169.224 1.112 10 30 ADEEMN N#CCCc1n[nH]c(C2CC2)n1 259418298 573326366 /nfs/dbraw/zinc/32/63/66/573326366.db2.gz 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CO[C@@H]1CCC[C@H]1N(C)[C@@H](C)CC#N 308550557 573331901 /nfs/dbraw/zinc/33/19/01/573331901.db2.gz RQCFVSVJFPYOIH-HBNTYKKESA-N 0 1 196.294 1.788 10 30 ADEEMN Cc1ccoc1CN(C)C[C@H]1CO1 308346259 573334341 /nfs/dbraw/zinc/33/43/41/573334341.db2.gz VPTHLKOTYAHXOH-VIFPVBQESA-N 0 1 181.235 1.419 10 30 ADEEMN CN(CC(C)(C)O)[C@@H]1CCC[C@@H]1C#N 86273696 573347905 /nfs/dbraw/zinc/34/79/05/573347905.db2.gz FLTFWSILVGCCDH-NXEZZACHSA-N 0 1 196.294 1.381 10 30 ADEEMN C=CCCC(O)=CC(C)=O 117676231 573357387 /nfs/dbraw/zinc/35/73/87/573357387.db2.gz WVJUDQOQXFMLOH-UHFFFAOYSA-N 0 1 140.182 1.501 10 30 ADEEMN CC(C)[N@H+]1CCC[C@@H](C#CC(=O)[O-])C1 258298056 573357768 /nfs/dbraw/zinc/35/77/68/573357768.db2.gz UNUCCPDSGYFWBM-JTQLQIEISA-N 0 1 195.262 1.195 10 30 ADEEMN COC[C@H](N)c1ccc(C)cc1C#N 238361836 573362098 /nfs/dbraw/zinc/36/20/98/573362098.db2.gz NKTUJKBDEDSDDB-NSHDSACASA-N 0 1 190.246 1.513 10 30 ADEEMN CCCCNN=Cc1cccnc1N 308563888 573366169 /nfs/dbraw/zinc/36/61/69/573366169.db2.gz 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CC(C)CN1CCC(C#N)(C#N)CC1 259436026 573388810 /nfs/dbraw/zinc/38/88/10/573388810.db2.gz UUWHNTJBXFORQN-UHFFFAOYSA-N 0 1 191.278 1.772 10 30 ADEEMN CC[C@H](CC#N)N[C@@H]1CCC[C@@H]1OC 50373017 573396640 /nfs/dbraw/zinc/39/66/40/573396640.db2.gz WYWXKUWORCKHFI-MXWKQRLJSA-N 0 1 196.294 1.836 10 30 ADEEMN C=C[C@H](N)c1cc(OC)ccn1 238386044 573396651 /nfs/dbraw/zinc/39/66/51/573396651.db2.gz JLEBLKIOJXPMJJ-QMMMGPOBSA-N 0 1 164.208 1.276 10 30 ADEEMN CC(C)(C)ON=Cc1ccc(N)nc1 308573883 573397040 /nfs/dbraw/zinc/39/70/40/573397040.db2.gz LPPAOIQUWCTXQS-UHFFFAOYSA-N 0 1 193.250 1.813 10 30 ADEEMN CC(C)(C)Cc1n[nH]nc1CC#N 259611203 573398841 /nfs/dbraw/zinc/39/88/41/573398841.db2.gz GAVAQINJDBRVHE-UHFFFAOYSA-N 0 1 178.239 1.459 10 30 ADEEMN CC[C@@H](C#N)CN(C)C1CCOCC1 259094696 573398855 /nfs/dbraw/zinc/39/88/55/573398855.db2.gz WLCWBQNHRDFKDO-JTQLQIEISA-N 0 1 196.294 1.647 10 30 ADEEMN C=C[C@@H](N)c1cc(OC)ccn1 238386153 573399054 /nfs/dbraw/zinc/39/90/54/573399054.db2.gz JLEBLKIOJXPMJJ-MRVPVSSYSA-N 0 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