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238387366 573401200 /nfs/dbraw/zinc/40/12/00/573401200.db2.gz QNJHKYVSERSPQC-QMMMGPOBSA-N 0 3 164.208 1.276 10 30 ADEEHN C=C[C@H](C)N[C@@H](COC)[C@H]1CCCO1 308572181 573401412 /nfs/dbraw/zinc/40/14/12/573401412.db2.gz CIPLWRNKEPYMJN-GARJFASQSA-N 0 3 199.294 1.345 10 30 ADEEHN C=CC[C@H](C)N[C@H](C)c1nncn1C 308573044 573401464 /nfs/dbraw/zinc/40/14/64/573401464.db2.gz LJZMNNFDPLMGQH-DTWKUNHWSA-N 0 3 194.282 1.430 10 30 ADEEHN C=C[C@@H](N)c1cnccc1OC 238387686 573403008 /nfs/dbraw/zinc/40/30/08/573403008.db2.gz QNJHKYVSERSPQC-MRVPVSSYSA-N 0 3 164.208 1.276 10 30 ADEEHN COC(=O)C#CCCN1CCCCC1 258340756 573403011 /nfs/dbraw/zinc/40/30/11/573403011.db2.gz XSNHOHKRNSESKY-UHFFFAOYSA-N 0 3 195.262 1.039 10 30 ADEEHN CN(CC1(CC#N)CC1)C(C)(C)CO 133453949 573403510 /nfs/dbraw/zinc/40/35/10/573403510.db2.gz IAVGVGZGKHZRFE-UHFFFAOYSA-N 0 3 196.294 1.383 10 30 ADEEHN CCOC1(C)CCN(C[C@H]2CO2)CC1 308576662 573404144 /nfs/dbraw/zinc/40/41/44/573404144.db2.gz MZTQHOHENASJSS-JTQLQIEISA-N 0 3 199.294 1.276 10 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/nfs/dbraw/zinc/36/81/40/573368140.db2.gz NVVHQKCVERCMPU-QMMMGPOBSA-N 0 3 194.234 1.012 10 30 ADEEHN COc1ccc(N=CN(C)C)cn1 308365589 573372866 /nfs/dbraw/zinc/37/28/66/573372866.db2.gz NYUCJCJVFPNORY-UHFFFAOYSA-N 0 3 179.223 1.312 10 30 ADEEHN C[C@@H]1CCN[C@H](CC#N)C1 259610210 573372990 /nfs/dbraw/zinc/37/29/90/573372990.db2.gz DUCJLAMJZYLKCX-HTQZYQBOSA-N 0 3 138.214 1.288 10 30 ADEEHN C=CCN(CC)C(=O)[C@](C)(N)CCC 133068982 573373629 /nfs/dbraw/zinc/37/36/29/573373629.db2.gz YCUZMLFWCWVCLZ-LLVKDONJSA-N 0 3 198.310 1.538 10 30 ADEEHN Cc1cc([C@H](C)[NH3+])cc(C#N)c1[O-] 258014449 573373669 /nfs/dbraw/zinc/37/36/69/573373669.db2.gz NJBYBUBPDLDUHI-ZETCQYMHSA-N 0 3 176.219 1.592 10 30 ADEEHN Cc1cc([C@@H](C)[NH3+])cc(C#N)c1[O-] 258014448 573374061 /nfs/dbraw/zinc/37/40/61/573374061.db2.gz NJBYBUBPDLDUHI-SSDOTTSWSA-N 0 3 176.219 1.592 10 30 ADEEHN C#CCN(CCO)CC/C=C\CC 308376955 573373908 /nfs/dbraw/zinc/37/39/08/573373908.db2.gz SUGKDXXLCBHNHC-WAYWQWQTSA-N 0 3 181.279 1.270 10 30 ADEEHN 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308567235 573381495 /nfs/dbraw/zinc/38/14/95/573381495.db2.gz YZSQGEBFGSFHJH-NSHDSACASA-N 0 3 199.294 1.202 10 30 ADEEHN COC[C@@H](N)c1cc(C#N)ccc1C 238375883 573385243 /nfs/dbraw/zinc/38/52/43/573385243.db2.gz CSKQQAMOKKDOTI-LLVKDONJSA-N 0 3 190.246 1.513 10 30 ADEEHN CC(C)(C)N1CCC[C@@H](NCC#N)C1 259434495 573384758 /nfs/dbraw/zinc/38/47/58/573384758.db2.gz URYHRHUSQLWDAK-SNVBAGLBSA-N 0 3 195.310 1.362 10 30 ADEEHN C=CC[C@@H](C)N1CC[C@H](C#N)C1 715788933 573385037 /nfs/dbraw/zinc/38/50/37/573385037.db2.gz SLKUMWIJTYMKBM-NXEZZACHSA-N 0 3 164.252 1.796 10 30 ADEEHN C=CC[C@H](C)N1CC[C@@H](C#N)C1 715788934 573386602 /nfs/dbraw/zinc/38/66/02/573386602.db2.gz SLKUMWIJTYMKBM-UWVGGRQHSA-N 0 3 164.252 1.796 10 30 ADEEHN C=CC[C@H](C)N1CC[C@H](C#N)C1 715788935 573387283 /nfs/dbraw/zinc/38/72/83/573387283.db2.gz SLKUMWIJTYMKBM-VHSXEESVSA-N 0 3 164.252 1.796 10 30 ADEEHN C=CC[C@H](NC)c1cncn1C 126168111 573389716 /nfs/dbraw/zinc/38/97/16/573389716.db2.gz IWLNKGGTJKPYGD-QMMMGPOBSA-N 0 3 165.240 1.257 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IPDNNLZHHUQAAU-VIFPVBQESA-N 0 3 198.310 1.585 10 30 ADEEHN CC[C@@H](CC#N)N(C)[C@H]1CCN(C)C1 308568629 573395091 /nfs/dbraw/zinc/39/50/91/573395091.db2.gz JCUZSCMZGAZJFI-QWRGUYRKSA-N 0 3 195.310 1.315 10 30 ADEEHN C=C(C)C[C@H](NC)c1cncn1C 126172012 573394499 /nfs/dbraw/zinc/39/44/99/573394499.db2.gz CDZQJKZYDQIHCD-VIFPVBQESA-N 0 3 179.267 1.647 10 30 ADEEHN CC[C@H](CC#N)N(C)[C@H]1CCN(C)C1 308568627 573394640 /nfs/dbraw/zinc/39/46/40/573394640.db2.gz JCUZSCMZGAZJFI-MNOVXSKESA-N 0 3 195.310 1.315 10 30 ADEEHN C=C[C@H](C)N[C@H](COC)[C@H]1CCCO1 308572183 573400562 /nfs/dbraw/zinc/40/05/62/573400562.db2.gz CIPLWRNKEPYMJN-HBNTYKKESA-N 0 3 199.294 1.345 10 30 ADEEHN CC(=O)C1C(C)=NC(N)=C1C 238388182 573400919 /nfs/dbraw/zinc/40/09/19/573400919.db2.gz HFIBZTJBAMIZOR-BYPYZUCNSA-N 0 3 152.197 1.066 10 30 ADEEHN C#C[C@H](CC)NC[C@H]1COC(C)(C)O1 715145667 573402212 /nfs/dbraw/zinc/40/22/12/573402212.db2.gz FCNUURMLYUJQQA-ZJUUUORDSA-N 0 3 197.278 1.139 10 30 ADEEHN CN1CCC[C@H](C(=O)C2(C#N)CC2)C1 259095931 573402531 /nfs/dbraw/zinc/40/25/31/573402531.db2.gz GSZCKDUBTRNYNG-VIFPVBQESA-N 0 3 192.262 1.201 10 30 ADEEHN C#CC(C)(C)N1CCC(CO)CC1 118546470 573406057 /nfs/dbraw/zinc/40/60/57/573406057.db2.gz WIGNZNICRYQDBR-UHFFFAOYSA-N 0 3 181.279 1.103 10 30 ADEEHN C=C(CC)CNC(CC)(CC)C(N)=O 308576728 573407745 /nfs/dbraw/zinc/40/77/45/573407745.db2.gz DSGVKGLAKWDCGI-UHFFFAOYSA-N 0 3 198.310 1.586 10 30 ADEEHN C[C@@H](CC#N)NCC(C)(C)C[C@@H](C)O 308576706 573407350 /nfs/dbraw/zinc/40/73/50/573407350.db2.gz DRVGCBIXSLPUFC-VHSXEESVSA-N 0 3 198.310 1.675 10 30 ADEEHN C[C@@H](O)CC(C)(C)CN[C@H](C)CC#N 308576509 573407408 /nfs/dbraw/zinc/40/74/08/573407408.db2.gz DRVGCBIXSLPUFC-NXEZZACHSA-N 0 3 198.310 1.675 10 30 ADEEHN C[C@H](O)CC(C)(C)CN[C@H](C)CC#N 308576708 573407428 /nfs/dbraw/zinc/40/74/28/573407428.db2.gz DRVGCBIXSLPUFC-ZJUUUORDSA-N 0 3 198.310 1.675 10 30 ADEEHN CCCCC[NH2+]C[C@H]([S-])CS 238189034 573407586 /nfs/dbraw/zinc/40/75/86/573407586.db2.gz QTHDWVZDRPOFPM-QMMMGPOBSA-N 0 3 193.381 1.994 10 30 ADEEHN CN(C/C=C/CS)[C@@H]1CCOC1 133549458 573408153 /nfs/dbraw/zinc/40/81/53/573408153.db2.gz QYSTVHRRZXBIIH-GKQMSVHHSA-N 0 3 187.308 1.193 10 30 ADEEHN N#CCc1nc2c(s1)CCC[C@H]2N 83117090 573408782 /nfs/dbraw/zinc/40/87/82/573408782.db2.gz QSBJCIPPDRCFEN-ZCFIWIBFSA-N 0 3 193.275 1.545 10 30 ADEEHN CN(C/C=C/CS)[C@H]1CCOC1 133549680 573409997 /nfs/dbraw/zinc/40/99/97/573409997.db2.gz QYSTVHRRZXBIIH-HPOULIHZSA-N 0 3 187.308 1.193 10 30 ADEEHN CCN1CC[C@@H](n2cc(C#N)cn2)C1 257811100 573411085 /nfs/dbraw/zinc/41/10/85/573411085.db2.gz AYNLHEKROYPPQP-SNVBAGLBSA-N 0 3 190.250 1.021 10 30 ADEEHN C#CC[C@@H](CC)N[C@@H](C)c1ncc[nH]1 308578908 573411228 /nfs/dbraw/zinc/41/12/28/573411228.db2.gz FRLITBDJENEBDD-VHSXEESVSA-N 0 3 191.278 1.862 10 30 ADEEHN C=C[C@@H](N)c1ccc(N)cc1OC 238381958 573411232 /nfs/dbraw/zinc/41/12/32/573411232.db2.gz AMHXNECLSVMFFU-SECBINFHSA-N 0 3 178.235 1.463 10 30 ADEEHN CCN1CC[C@H](n2cc(C#N)cn2)C1 257811099 573411692 /nfs/dbraw/zinc/41/16/92/573411692.db2.gz AYNLHEKROYPPQP-JTQLQIEISA-N 0 3 190.250 1.021 10 30 ADEEHN CCCC(C)=Nn1c(C)nnc1C 308387344 573414551 /nfs/dbraw/zinc/41/45/51/573414551.db2.gz XRZKINVJODTOSL-UHFFFAOYSA-N 0 3 180.255 1.919 10 30 ADEEHN C[C@H]1[C@H](CC#N)CCCN1C 107219016 573414562 /nfs/dbraw/zinc/41/45/62/573414562.db2.gz YWMHTGGTMAJAQW-IUCAKERBSA-N 0 3 152.241 1.630 10 30 ADEEHN CC(C)N1C[C@@H](C#N)C[C@H]1C 107218985 573413665 /nfs/dbraw/zinc/41/36/65/573413665.db2.gz FDPCFSWKQTXIIS-RKDXNWHRSA-N 0 3 152.241 1.629 10 30 ADEEHN CC(C)[C@H]1C[C@H](C#N)CN1C 107218935 573413861 /nfs/dbraw/zinc/41/38/61/573413861.db2.gz VVUDGCWRJDYGAZ-RKDXNWHRSA-N 0 3 152.241 1.486 10 30 ADEEHN C[C@H]1[C@@H](CC#N)CCCN1C 107219021 573414103 /nfs/dbraw/zinc/41/41/03/573414103.db2.gz YWMHTGGTMAJAQW-DTWKUNHWSA-N 0 3 152.241 1.630 10 30 ADEEHN CC[C@H]1C[C@H](C#N)CCN1C 107218949 573415081 /nfs/dbraw/zinc/41/50/81/573415081.db2.gz PQPSIZARTYCBJF-BDAKNGLRSA-N 0 3 152.241 1.630 10 30 ADEEHN CC(C)[C@@H]1C[C@H](C#N)CN1C 107218931 573415143 /nfs/dbraw/zinc/41/51/43/573415143.db2.gz VVUDGCWRJDYGAZ-BDAKNGLRSA-N 0 3 152.241 1.486 10 30 ADEEHN CC[C@@H]1C[C@@H](C#N)CCN1C 107218952 573415431 /nfs/dbraw/zinc/41/54/31/573415431.db2.gz PQPSIZARTYCBJF-DTWKUNHWSA-N 0 3 152.241 1.630 10 30 ADEEHN CC(C)N1C[C@@H](C#N)C[C@@H]1C 107218989 573415462 /nfs/dbraw/zinc/41/54/62/573415462.db2.gz FDPCFSWKQTXIIS-DTWKUNHWSA-N 0 3 152.241 1.629 10 30 ADEEHN C=CCN(CC)C(=O)[C@@](C)(N)C1CC1 133581639 573415504 /nfs/dbraw/zinc/41/55/04/573415504.db2.gz ARVGHZSNWVFEJM-NSHDSACASA-N 0 3 196.294 1.148 10 30 ADEEHN CC(C)N1CC[C@@H](C#N)[C@@H]1C 107218962 573415945 /nfs/dbraw/zinc/41/59/45/573415945.db2.gz KZFVSZZEUGNESK-IUCAKERBSA-N 0 3 152.241 1.629 10 30 ADEEHN C[C@@H]1[C@H](C#N)CC(C)(C)N1C 107218973 573418606 /nfs/dbraw/zinc/41/86/06/573418606.db2.gz CYCPMVNWPCLBKT-SFYZADRCSA-N 0 3 152.241 1.629 10 30 ADEEHN C#C[C@@H](C)N[C@H](C)CCC(=O)OCC 308579426 573418231 /nfs/dbraw/zinc/41/82/31/573418231.db2.gz FYWZDZQXZMMQRC-NXEZZACHSA-N 0 3 197.278 1.330 10 30 ADEEHN C=CCN(CC)C(=O)[C@](C)(N)C1CC1 133581424 573418328 /nfs/dbraw/zinc/41/83/28/573418328.db2.gz ARVGHZSNWVFEJM-LLVKDONJSA-N 0 3 196.294 1.148 10 30 ADEEHN CCO[C@@]1(C=O)CCCN(CC)C1 257810697 573418335 /nfs/dbraw/zinc/41/83/35/573418335.db2.gz APKAEHLVANKAIO-JTQLQIEISA-N 0 3 185.267 1.076 10 30 ADEEHN COc1ccc2c(c1C#N)[C@H](N)CC2 238399377 573421194 /nfs/dbraw/zinc/42/11/94/573421194.db2.gz CDCRRKSQDPMSEZ-SECBINFHSA-N 0 3 188.230 1.513 10 30 ADEEHN CN1CCC[C@H](CC(F)(F)C=O)C1 257810772 573422878 /nfs/dbraw/zinc/42/28/78/573422878.db2.gz APOUCDDFJRDXNF-MRVPVSSYSA-N 0 3 191.221 1.553 10 30 ADEEHN CC1C(=O)ON=C1C1CCCC1 107222455 573425652 /nfs/dbraw/zinc/42/56/52/573425652.db2.gz MEQWVUVVSOYGKW-LURJTMIESA-N 0 3 167.208 1.726 10 30 ADEEHN CN1CCC[C@H](c2cc(C#N)n[nH]2)C1 259448043 573428088 /nfs/dbraw/zinc/42/80/88/573428088.db2.gz VSRGIBLDOAKCAF-QMMMGPOBSA-N 0 3 190.250 1.091 10 30 ADEEHN N#CC1([C@@H](N)C2CCCCC2)COC1 259446473 573428489 /nfs/dbraw/zinc/42/84/89/573428489.db2.gz NWELKZOPCCJLFN-JTQLQIEISA-N 0 3 194.278 1.434 10 30 ADEEHN C[C@@H]1NCCc2cc(C#N)ccc21 238392704 573429107 /nfs/dbraw/zinc/42/91/07/573429107.db2.gz DWGQBCAUPLYJIP-QMMMGPOBSA-N 0 3 172.231 1.765 10 30 ADEEHN COc1cc2c(cc1C#N)CNC2 238393539 573429206 /nfs/dbraw/zinc/42/92/06/573429206.db2.gz NJVPRGZAOQXYNG-UHFFFAOYSA-N 0 3 174.203 1.170 10 30 ADEEHN C=CCNC1=NC[C@@H](C)S1 238393186 573429215 /nfs/dbraw/zinc/42/92/15/573429215.db2.gz OVIPSJLNNRISNQ-ZCFIWIBFSA-N 0 3 156.254 1.253 10 30 ADEEHN CC(C)(C)CC#CCN 258031349 573431522 /nfs/dbraw/zinc/43/15/22/573431522.db2.gz CAFNOFOZAWTYPA-UHFFFAOYSA-N 0 3 125.215 1.385 10 30 ADEEHN C#CC(CC)(CC)NCCC(=O)OC 238216777 573433182 /nfs/dbraw/zinc/43/31/82/573433182.db2.gz OXVOBXICHDTXOH-UHFFFAOYSA-N 0 3 197.278 1.331 10 30 ADEEHN SCCCNCc1ccccn1 258649164 573435180 /nfs/dbraw/zinc/43/51/80/573435180.db2.gz MMEOIHFNXIKQBD-UHFFFAOYSA-N 0 3 182.292 1.491 10 30 ADEEHN C=CCN(CC)Cc1ccnc(N)c1 308580903 573435196 /nfs/dbraw/zinc/43/51/96/573435196.db2.gz PENVGYLRWRNVFU-UHFFFAOYSA-N 0 3 191.278 1.672 10 30 ADEEHN N#CCCCCN1CC=CC1 118879368 573435242 /nfs/dbraw/zinc/43/52/42/573435242.db2.gz AUTXWAHXPKXABT-UHFFFAOYSA-N 0 3 150.225 1.552 10 30 ADEEHN N#CCCCN1CC=CC1 118879232 573435520 /nfs/dbraw/zinc/43/55/20/573435520.db2.gz MRJNIAFQHZQXNZ-UHFFFAOYSA-N 0 3 136.198 1.162 10 30 ADEEHN C=C(C)[C@H](NCC)c1cncn1C 126208197 573435669 /nfs/dbraw/zinc/43/56/69/573435669.db2.gz ORIONGXIVQTCOH-JTQLQIEISA-N 0 3 179.267 1.647 10 30 ADEEHN C=C[C@@H](NCC)c1cncn1C 126232522 573436009 /nfs/dbraw/zinc/43/60/09/573436009.db2.gz XTUYLOBPEBLESS-MRVPVSSYSA-N 0 3 165.240 1.257 10 30 ADEEHN CC(=O)OC(C#N)c1ccoc1 144209914 573436082 /nfs/dbraw/zinc/43/60/82/573436082.db2.gz SUSKDJSWPGMCBA-QMMMGPOBSA-N 0 3 165.148 1.407 10 30 ADEEHN C=C(C)[C@@H](NCC)c1cncn1C 126207983 573438032 /nfs/dbraw/zinc/43/80/32/573438032.db2.gz ORIONGXIVQTCOH-SNVBAGLBSA-N 0 3 179.267 1.647 10 30 ADEEHN C#CCN[C@H](C)Cc1ccco1 50521999 573438237 /nfs/dbraw/zinc/43/82/37/573438237.db2.gz ORTDBCCOWIXHDX-SECBINFHSA-N 0 3 163.220 1.433 10 30 ADEEHN C#CC[C@@H](NCC)c1cncn1C 126219449 573438881 /nfs/dbraw/zinc/43/88/81/573438881.db2.gz MXMNLMHIUNMGAP-SECBINFHSA-N 0 3 177.251 1.094 10 30 ADEEHN C#CCN[C@@H](C)Cc1ccco1 50521998 573439018 /nfs/dbraw/zinc/43/90/18/573439018.db2.gz ORTDBCCOWIXHDX-VIFPVBQESA-N 0 3 163.220 1.433 10 30 ADEEHN C#CCN[C@@H](C)Cc1ccsc1 50522139 573439885 /nfs/dbraw/zinc/43/98/85/573439885.db2.gz DNVGRLIISHCOOI-VIFPVBQESA-N 0 3 179.288 1.902 10 30 ADEEHN CN[C@H](C)C1(C#N)CCC1 259451024 573441452 /nfs/dbraw/zinc/44/14/52/573441452.db2.gz PAADNHMLURCGEC-SSDOTTSWSA-N 0 3 138.214 1.288 10 30 ADEEHN C#CC[C@@H](C)N[C@@H](CCCC)C(N)=O 308585913 573442674 /nfs/dbraw/zinc/44/26/74/573442674.db2.gz IHICBKJDDNUNLA-ZJUUUORDSA-N 0 3 196.294 1.032 10 30 ADEEHN C#CC[C@@H](NCCC)c1cncn1C 126242423 573442967 /nfs/dbraw/zinc/44/29/67/573442967.db2.gz QJTOCPPKTFJJMB-SNVBAGLBSA-N 0 3 191.278 1.484 10 30 ADEEHN C=C[C@@H](NCCC)c1cncn1C 126252410 573443737 /nfs/dbraw/zinc/44/37/37/573443737.db2.gz GWDIWBAUJOENSZ-SECBINFHSA-N 0 3 179.267 1.647 10 30 ADEEHN C=CCCN(C)Cc1cnc(N)nc1 308585785 573444311 /nfs/dbraw/zinc/44/43/11/573444311.db2.gz RUUDQJPZGFQESS-UHFFFAOYSA-N 0 3 192.266 1.067 10 30 ADEEHN CCCC(C)(C)N[C@@H](C)/C(N)=N/O 126265772 573444360 /nfs/dbraw/zinc/44/43/60/573444360.db2.gz VPCKCXUWHACTJG-ZETCQYMHSA-N 0 3 187.287 1.290 10 30 ADEEHN CN[C@@H](C)C1(C#N)CCC1 259451026 573444368 /nfs/dbraw/zinc/44/43/68/573444368.db2.gz PAADNHMLURCGEC-ZETCQYMHSA-N 0 3 138.214 1.288 10 30 ADEEHN C#Cc1ccc(OC)c(CNCC)c1 308589447 573447243 /nfs/dbraw/zinc/44/72/43/573447243.db2.gz NUKQWYVJSGRYDD-UHFFFAOYSA-N 0 3 189.258 1.786 10 30 ADEEHN CN(C)CCN1CC[C@@H](C#N)C1(C)C 259452011 573447271 /nfs/dbraw/zinc/44/72/71/573447271.db2.gz PGMSKCFAVRBXHL-JTQLQIEISA-N 0 3 195.310 1.172 10 30 ADEEHN CC(C)(C)N1CC([C@@H](F)C=O)C1 257816258 573447503 /nfs/dbraw/zinc/44/75/03/573447503.db2.gz DDQCGBCQYXKRPI-QMMMGPOBSA-N 0 3 173.231 1.254 10 30 ADEEHN CC(C)N1CCCC[C@@H]1C#CCO 258350276 573447598 /nfs/dbraw/zinc/44/75/98/573447598.db2.gz YKDNLXSUBVLTHE-LLVKDONJSA-N 0 3 181.279 1.245 10 30 ADEEHN CN(C)CCN1C[C@H](C#N)CC1(C)C 259451994 573447758 /nfs/dbraw/zinc/44/77/58/573447758.db2.gz PFVJMXRDPPLCRM-JTQLQIEISA-N 0 3 195.310 1.172 10 30 ADEEHN COC(=O)C#CC[C@@H]1CCCCN1C 258352325 573448470 /nfs/dbraw/zinc/44/84/70/573448470.db2.gz YPQZNNVEOMGBDW-JTQLQIEISA-N 0 3 195.262 1.037 10 30 ADEEHN CCN1CCC[C@H](C(F)(F)C=O)C1 257816788 573451662 /nfs/dbraw/zinc/45/16/62/573451662.db2.gz DNUZSAXTHNOGEZ-QMMMGPOBSA-N 0 3 191.221 1.553 10 30 ADEEHN CN(C)CCN1CC[C@H](C#N)C1(C)C 259452012 573449816 /nfs/dbraw/zinc/44/98/16/573449816.db2.gz PGMSKCFAVRBXHL-SNVBAGLBSA-N 0 3 195.310 1.172 10 30 ADEEHN CCCNC[C@@H](C#N)CC 258658305 573449950 /nfs/dbraw/zinc/44/99/50/573449950.db2.gz NGHLFSSNHVMNPX-MRVPVSSYSA-N 0 3 140.230 1.536 10 30 ADEEHN CN(C)CCN1C[C@@H](C#N)CC1(C)C 259451996 573450520 /nfs/dbraw/zinc/45/05/20/573450520.db2.gz PFVJMXRDPPLCRM-SNVBAGLBSA-N 0 3 195.310 1.172 10 30 ADEEHN C#C[C@@H](NCCO[C@@H](C)C#N)C(C)C 308589440 573450635 /nfs/dbraw/zinc/45/06/35/573450635.db2.gz NTTUURDWHBVLEV-WDEREUQCSA-N 0 3 194.278 1.162 10 30 ADEEHN CC(C)N1CCCC[C@H]1C#CCO 258350277 573451741 /nfs/dbraw/zinc/45/17/41/573451741.db2.gz YKDNLXSUBVLTHE-NSHDSACASA-N 0 3 181.279 1.245 10 30 ADEEHN CCN1CCC[C@@H](C(F)(F)C=O)C1 257816787 573451159 /nfs/dbraw/zinc/45/11/59/573451159.db2.gz DNUZSAXTHNOGEZ-MRVPVSSYSA-N 0 3 191.221 1.553 10 30 ADEEHN C#C[C@H](NCCO[C@@H](C)C#N)C(C)C 308589439 573451242 /nfs/dbraw/zinc/45/12/42/573451242.db2.gz NTTUURDWHBVLEV-QWRGUYRKSA-N 0 3 194.278 1.162 10 30 ADEEHN C#C[C@H](NCCO[C@H](C)C#N)C(C)C 308589438 573451344 /nfs/dbraw/zinc/45/13/44/573451344.db2.gz NTTUURDWHBVLEV-MNOVXSKESA-N 0 3 194.278 1.162 10 30 ADEEHN C=C[C@H](N)c1ccc(OC)c(C#N)c1 238401076 573452202 /nfs/dbraw/zinc/45/22/02/573452202.db2.gz FYIAMHVZPFUOMH-JTQLQIEISA-N 0 3 188.230 1.753 10 30 ADEEHN CCN1CC[C@H](C#N)C1(C)C 259450108 573452208 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VFIMBRAGVHUMRB-UHFFFAOYSA-N 0 3 184.283 1.068 10 30 ADEEHN C=CCCCCCNC(=O)[C@H](C)NC 655489556 409414112 /nfs/dbraw/zinc/41/41/12/409414112.db2.gz UDIRCXDEYNQTDL-JTQLQIEISA-N 0 3 198.310 1.457 10 30 ADEEHN C=CCCNCc1ccccn1 70591425 409428333 /nfs/dbraw/zinc/42/83/33/409428333.db2.gz BDYMWEFXHDJVKR-UHFFFAOYSA-N 0 3 162.236 1.747 10 30 ADEEHN C=CCCNCc1nccn1C 70592413 409431637 /nfs/dbraw/zinc/43/16/37/409431637.db2.gz USHSBHRLWZLANV-UHFFFAOYSA-N 0 3 165.240 1.086 10 30 ADEEHN C=CCN(C)CCn1cc(Cl)cn1 656498621 409436840 /nfs/dbraw/zinc/43/68/40/409436840.db2.gz BYWPBDUOHZXTQO-UHFFFAOYSA-N 0 3 199.685 1.654 10 30 ADEEHN C=CCN(C)CCc1cn[nH]c1 656498617 409438214 /nfs/dbraw/zinc/43/82/14/409438214.db2.gz BEZWVOGVXXZBJR-UHFFFAOYSA-N 0 3 165.240 1.070 10 30 ADEEHN COCC#CCN(C)C1CC(C)(C)C1 657245076 409461116 /nfs/dbraw/zinc/46/11/16/409461116.db2.gz DZCGDVKARVHWQU-UHFFFAOYSA-N 0 3 195.306 1.757 10 30 ADEEHN C=CCNCc1cnn2c1CCC2 657287747 409466923 /nfs/dbraw/zinc/46/69/23/409466923.db2.gz UTEAFAMHWRVYIA-UHFFFAOYSA-N 0 3 177.251 1.105 10 30 ADEEHN C=CCNCc1cnc(C)n1C 657286773 409467031 /nfs/dbraw/zinc/46/70/31/409467031.db2.gz CLHMYCQNBLNOSL-UHFFFAOYSA-N 0 3 165.240 1.004 10 30 ADEEHN C=CCN1CCC[C@@H]2COC[C@@H]21 657303768 409469699 /nfs/dbraw/zinc/46/96/99/409469699.db2.gz DRDRMKXVNIUWLO-ZJUUUORDSA-N 0 3 167.252 1.283 10 30 ADEEHN C=C[C@H](C)NCc1cnc(C)n1C 657392907 409473854 /nfs/dbraw/zinc/47/38/54/409473854.db2.gz FBSLGJNRSIAEEA-QMMMGPOBSA-N 0 3 179.267 1.393 10 30 ADEEHN C=C[C@H](C)NCc1cnn2c1CCC2 657393180 409473966 /nfs/dbraw/zinc/47/39/66/409473966.db2.gz OKWRHZXSIRNAKG-VIFPVBQESA-N 0 3 191.278 1.493 10 30 ADEEHN C=CCOCCN1C[C@@H]2C[C@H]1CS2 657393407 409474365 /nfs/dbraw/zinc/47/43/65/409474365.db2.gz RQDPTXIMRSNWBN-UWVGGRQHSA-N 0 3 199.319 1.379 10 30 ADEEHN C=C[C@@H](C)NCc1cnc(C)n1C 657392906 409474425 /nfs/dbraw/zinc/47/44/25/409474425.db2.gz FBSLGJNRSIAEEA-MRVPVSSYSA-N 0 3 179.267 1.393 10 30 ADEEHN C=C[C@@H](C)NCc1cnn2c1CCC2 657393179 409474567 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/nfs/dbraw/zinc/48/35/48/409483548.db2.gz ZPYMPNWVOLFXSX-UHFFFAOYSA-N 0 3 191.278 1.495 10 30 ADEEHN C=CCN(C(=O)[C@H](N)CCC)C1CC1 131299235 409485917 /nfs/dbraw/zinc/48/59/17/409485917.db2.gz JMEUAWKIWJAKIB-SNVBAGLBSA-N 0 3 196.294 1.291 10 30 ADEEHN C=CCN(C(=O)[C@@H](N)CCC)C1CC1 131299047 409487324 /nfs/dbraw/zinc/48/73/24/409487324.db2.gz JMEUAWKIWJAKIB-JTQLQIEISA-N 0 3 196.294 1.291 10 30 ADEEHN C=CCOCCCNCc1ncc[nH]1 657658092 409487653 /nfs/dbraw/zinc/48/76/53/409487653.db2.gz MAOZXDNQXZESEX-UHFFFAOYSA-N 0 3 195.266 1.092 10 30 ADEEHN C=CCOCCCNCc1cc[nH]n1 657658513 409488056 /nfs/dbraw/zinc/48/80/56/409488056.db2.gz ZYKIPAHCBHZJEQ-UHFFFAOYSA-N 0 3 195.266 1.092 10 30 ADEEHN C=CCOCCCNCc1cn[nH]c1 657657966 409488225 /nfs/dbraw/zinc/48/82/25/409488225.db2.gz GQZNFZPLXAXWKY-UHFFFAOYSA-N 0 3 195.266 1.092 10 30 ADEEHN C=CCOCCCNCc1ccco1 657658097 409488304 /nfs/dbraw/zinc/48/83/04/409488304.db2.gz MHFULCSMDHUSGL-UHFFFAOYSA-N 0 3 195.262 1.962 10 30 ADEEHN C#C[C@H](N)C1(OC)CCCCCC1 160632110 409501892 /nfs/dbraw/zinc/50/18/92/409501892.db2.gz BDINRIPICFPUDZ-JTQLQIEISA-N 0 3 181.279 1.686 10 30 ADEEHN C=C(C)CN[C@H]1CCCn2nccc21 657986045 409503474 /nfs/dbraw/zinc/50/34/74/409503474.db2.gz WCXBEZGLIZBGGT-JTQLQIEISA-N 0 3 191.278 1.884 10 30 ADEEHN C=CCN[C@H]1CCCn2nccc21 657986552 409504212 /nfs/dbraw/zinc/50/42/12/409504212.db2.gz YYNKDKBZFMXGPU-VIFPVBQESA-N 0 3 177.251 1.494 10 30 ADEEHN C=CCN[C@@H]1CCCn2nccc21 657986551 409504520 /nfs/dbraw/zinc/50/45/20/409504520.db2.gz YYNKDKBZFMXGPU-SECBINFHSA-N 0 3 177.251 1.494 10 30 ADEEHN C=C(C)CN[C@@H]1CCCn2nccc21 657986048 409504755 /nfs/dbraw/zinc/50/47/55/409504755.db2.gz WCXBEZGLIZBGGT-SNVBAGLBSA-N 0 3 191.278 1.884 10 30 ADEEHN C=C[C@H](CO)N[C@@H](C)Cc1ccoc1 658334810 409517851 /nfs/dbraw/zinc/51/78/51/409517851.db2.gz TUDZPMHXLULFFA-GXSJLCMTSA-N 0 3 195.262 1.347 10 30 ADEEHN C=C[C@H](CO)N[C@H](C)Cc1ccoc1 658334813 409517916 /nfs/dbraw/zinc/51/79/16/409517916.db2.gz TUDZPMHXLULFFA-MWLCHTKSSA-N 0 3 195.262 1.347 10 30 ADEEHN CNCC#Cc1ccc2c(c1)CCC2 229457992 409522457 /nfs/dbraw/zinc/52/24/57/409522457.db2.gz UPXQNESFIOINQK-UHFFFAOYSA-N 0 3 185.270 1.746 10 30 ADEEHN CNCC#Cc1ccc2c(c1)COC2 229458206 409522654 /nfs/dbraw/zinc/52/26/54/409522654.db2.gz JUAHRPYMNFZJLG-UHFFFAOYSA-N 0 3 187.242 1.288 10 30 ADEEHN C=CCN(CC=C)C[C@H](COC)OC 659837928 409551878 /nfs/dbraw/zinc/55/18/78/409551878.db2.gz ILWNONAZOKVEFB-LLVKDONJSA-N 0 3 199.294 1.322 10 30 ADEEHN C=CCN(CC=C)C[C@@H](COC)OC 659837939 409552231 /nfs/dbraw/zinc/55/22/31/409552231.db2.gz ILWNONAZOKVEFB-NSHDSACASA-N 0 3 199.294 1.322 10 30 ADEEHN C=CCN1C[C@H](C)N(CC)C[C@H]1C 306286702 409554034 /nfs/dbraw/zinc/55/40/34/409554034.db2.gz DSCNIZWKPQXKFH-WDEREUQCSA-N 0 3 182.311 1.587 10 30 ADEEHN C=CCN1C[C@H](C)N(CC)C[C@@H]1C 306286698 409554684 /nfs/dbraw/zinc/55/46/84/409554684.db2.gz DSCNIZWKPQXKFH-QWRGUYRKSA-N 0 3 182.311 1.587 10 30 ADEEHN C=CCN1C[C@@H](C)N(CC)C[C@H]1C 306286690 409555211 /nfs/dbraw/zinc/55/52/11/409555211.db2.gz DSCNIZWKPQXKFH-GHMZBOCLSA-N 0 3 182.311 1.587 10 30 ADEEHN C=CCN1C[C@@H](C)N(CC)C[C@@H]1C 306286694 409555568 /nfs/dbraw/zinc/55/55/68/409555568.db2.gz DSCNIZWKPQXKFH-MNOVXSKESA-N 0 3 182.311 1.587 10 30 ADEEHN C=C1CCN(C[C@H](COC)OC)CC1 659908949 409563347 /nfs/dbraw/zinc/56/33/47/409563347.db2.gz BYLPUMBOTAZJHB-LLVKDONJSA-N 0 3 199.294 1.300 10 30 ADEEHN CCC#C[C@H](C)N(C)C[C@@H](C)O 306393261 409565345 /nfs/dbraw/zinc/56/53/45/409565345.db2.gz DPUVNTPEEQSFOE-VHSXEESVSA-N 0 3 169.268 1.101 10 30 ADEEHN C=C1CCN(C[C@@H](COC)OC)CC1 659908953 409565670 /nfs/dbraw/zinc/56/56/70/409565670.db2.gz BYLPUMBOTAZJHB-NSHDSACASA-N 0 3 199.294 1.300 10 30 ADEEHN CCC#C[C@@H](C)N(C)C[C@@H](C)O 306393260 409566496 /nfs/dbraw/zinc/56/64/96/409566496.db2.gz DPUVNTPEEQSFOE-NXEZZACHSA-N 0 3 169.268 1.101 10 30 ADEEHN CC(C#N)C(=O)N[C@@H]1C=CCCC1 306738278 409586027 /nfs/dbraw/zinc/58/60/27/409586027.db2.gz AKEMVMVWKYHQTL-DTWKUNHWSA-N 0 3 178.235 1.371 10 30 ADEEHN CC(C#N)C(=O)N[C@H]1C=CCCC1 306738272 409586881 /nfs/dbraw/zinc/58/68/81/409586881.db2.gz AKEMVMVWKYHQTL-BDAKNGLRSA-N 0 3 178.235 1.371 10 30 ADEEHN CC(C#N)C(=O)N[C@H]1C=CCCC1 306738282 409587330 /nfs/dbraw/zinc/58/73/30/409587330.db2.gz AKEMVMVWKYHQTL-IUCAKERBSA-N 0 3 178.235 1.371 10 30 ADEEHN CC(C#N)C(=O)N[C@@H]1C=CCCC1 306738287 409587963 /nfs/dbraw/zinc/58/79/63/409587963.db2.gz AKEMVMVWKYHQTL-RKDXNWHRSA-N 0 3 178.235 1.371 10 30 ADEEHN C=CCN(C[C@@H](COC)OC)C1CC1 660171168 409588082 /nfs/dbraw/zinc/58/80/82/409588082.db2.gz UVQQHCOZLCYHRA-NSHDSACASA-N 0 3 199.294 1.298 10 30 ADEEHN C=CCN(C[C@H](COC)OC)C1CC1 660171167 409589689 /nfs/dbraw/zinc/58/96/89/409589689.db2.gz UVQQHCOZLCYHRA-LLVKDONJSA-N 0 3 199.294 1.298 10 30 ADEEHN C=C(C)CN(C)C[C@H](COC)OC 660223171 409592046 /nfs/dbraw/zinc/59/20/46/409592046.db2.gz ZQYTXDHVHYDAPW-SNVBAGLBSA-N 0 3 187.283 1.156 10 30 ADEEHN C=C(C)CN(C)C[C@@H](COC)OC 660223170 409592509 /nfs/dbraw/zinc/59/25/09/409592509.db2.gz ZQYTXDHVHYDAPW-JTQLQIEISA-N 0 3 187.283 1.156 10 30 ADEEHN C=CCN(C)C[C@H](OC)C1CCC1 660328292 409595218 /nfs/dbraw/zinc/59/52/18/409595218.db2.gz IZQQNYMTJPYSQT-NSHDSACASA-N 0 3 183.295 1.919 10 30 ADEEHN C=CCN(C)C[C@@H](OC)C1CCC1 660328290 409595577 /nfs/dbraw/zinc/59/55/77/409595577.db2.gz IZQQNYMTJPYSQT-LLVKDONJSA-N 0 3 183.295 1.919 10 30 ADEEHN C=CCN(C)C[C@H](OC)[C@H]1CCOC1 660329562 409595888 /nfs/dbraw/zinc/59/58/88/409595888.db2.gz XOJVXUPYPYBGKR-QWRGUYRKSA-N 0 3 199.294 1.156 10 30 ADEEHN C=CCN(C)C[C@@H](OC)[C@@H]1CCOC1 660329560 409595935 /nfs/dbraw/zinc/59/59/35/409595935.db2.gz XOJVXUPYPYBGKR-GHMZBOCLSA-N 0 3 199.294 1.156 10 30 ADEEHN C=CCN(C)CCO[C@@H]1CC1(F)F 660329832 409596578 /nfs/dbraw/zinc/59/65/78/409596578.db2.gz YMAWJWKSTXOVRQ-MRVPVSSYSA-N 0 3 191.221 1.528 10 30 ADEEHN C=CCN(C)C[C@H](OC)[C@@H]1CCOC1 660329561 409596852 /nfs/dbraw/zinc/59/68/52/409596852.db2.gz XOJVXUPYPYBGKR-MNOVXSKESA-N 0 3 199.294 1.156 10 30 ADEEHN C=CCN(C)CCO[C@H]1CC1(F)F 660329833 409597122 /nfs/dbraw/zinc/59/71/22/409597122.db2.gz YMAWJWKSTXOVRQ-QMMMGPOBSA-N 0 3 191.221 1.528 10 30 ADEEHN C=CCN(C)C[C@@H](OC)[C@H]1CCOC1 660329563 409598754 /nfs/dbraw/zinc/59/87/54/409598754.db2.gz XOJVXUPYPYBGKR-WDEREUQCSA-N 0 3 199.294 1.156 10 30 ADEEHN C=C(C)CCN1CCn2cncc2C1 660581936 409605217 /nfs/dbraw/zinc/60/52/17/409605217.db2.gz KUORAWYZLKRTMO-UHFFFAOYSA-N 0 3 191.278 1.665 10 30 ADEEHN CC#CCN(C)Cc1cccc(N)c1 660645222 409612258 /nfs/dbraw/zinc/61/22/58/409612258.db2.gz ADHPSRWNSONEQB-UHFFFAOYSA-N 0 3 188.274 1.724 10 30 ADEEHN CC#CCN(C)[C@@H]1CCO[C@H](C)C1 660645003 409614035 /nfs/dbraw/zinc/61/40/35/409614035.db2.gz QIWGSFNWWKYFHQ-GHMZBOCLSA-N 0 3 181.279 1.509 10 30 ADEEHN CC#CCN(C)C[C@@H](OC)C1CCC1 660644135 409614182 /nfs/dbraw/zinc/61/41/82/409614182.db2.gz HVOWJCKKPBWEDX-GFCCVEGCSA-N 0 3 195.306 1.757 10 30 ADEEHN CC#CCN(C)C[C@H](OC)C1CCC1 660644137 409614416 /nfs/dbraw/zinc/61/44/16/409614416.db2.gz HVOWJCKKPBWEDX-LBPRGKRZSA-N 0 3 195.306 1.757 10 30 ADEEHN CC#CCN1C[C@@H]2CCCC[C@@H]21 660928931 409625316 /nfs/dbraw/zinc/62/53/16/409625316.db2.gz AOQZDICICBOWLD-QWRGUYRKSA-N 0 3 163.264 1.884 10 30 ADEEHN COCC#CCN1C[C@@H]2CCCC[C@@H]21 660932882 409626623 /nfs/dbraw/zinc/62/66/23/409626623.db2.gz GCQJLXQTHCCXAH-RYUDHWBXSA-N 0 3 193.290 1.511 10 30 ADEEHN C=C(CC)CN(C)Cc1cnc[nH]1 661087792 409630861 /nfs/dbraw/zinc/63/08/61/409630861.db2.gz AVWNOQJYJJQUGS-UHFFFAOYSA-N 0 3 179.267 1.808 10 30 ADEEHN CC#CCCN(C)Cc1cnc[nH]1 661088155 409631601 /nfs/dbraw/zinc/63/16/01/409631601.db2.gz DWQWVZAMGRIUKB-UHFFFAOYSA-N 0 3 177.251 1.255 10 30 ADEEHN C=CCN(CCC#CC)[C@H](C)COC 661239613 409636678 /nfs/dbraw/zinc/63/66/78/409636678.db2.gz HSJDWAUTQXCBHZ-GFCCVEGCSA-N 0 3 195.306 1.923 10 30 ADEEHN C=CCN(CCCF)[C@@H](C)COC 661241971 409636324 /nfs/dbraw/zinc/63/63/24/409636324.db2.gz FXBOGCQBXHQGKM-JTQLQIEISA-N 0 3 189.274 1.869 10 30 ADEEHN C=CCN(CCCF)[C@H](C)COC 661241972 409638291 /nfs/dbraw/zinc/63/82/91/409638291.db2.gz FXBOGCQBXHQGKM-SNVBAGLBSA-N 0 3 189.274 1.869 10 30 ADEEHN C=CCN(CCC#CC)[C@@H](C)COC 661239614 409638635 /nfs/dbraw/zinc/63/86/35/409638635.db2.gz HSJDWAUTQXCBHZ-LBPRGKRZSA-N 0 3 195.306 1.923 10 30 ADEEHN CC#CCN1C[C@@]2(C)COC[C@@]2(C)C1 661491665 409647376 /nfs/dbraw/zinc/64/73/76/409647376.db2.gz UGILITLTZLTLAM-TXEJJXNPSA-N 0 3 193.290 1.368 10 30 ADEEHN C=CCCN1C[C@@H](C)C(=O)[C@H](C)C1 661538440 409647525 /nfs/dbraw/zinc/64/75/25/409647525.db2.gz KDSHOHVRJILLNJ-NXEZZACHSA-N 0 3 181.279 1.719 10 30 ADEEHN CC#CCN1CCC[C@](O)(C2CC2)C1 661627088 409649522 /nfs/dbraw/zinc/64/95/22/409649522.db2.gz PTCDATGOHNUXEG-GFCCVEGCSA-N 0 3 193.290 1.247 10 30 ADEEHN CC#CCCN(C)CC1=CCCOC1 661653138 409649825 /nfs/dbraw/zinc/64/98/25/409649825.db2.gz FPJXMJACEMJWRG-UHFFFAOYSA-N 0 3 193.290 1.678 10 30 ADEEHN C=C(CC)CN(C)C[C@@H]1COCCO1 661609524 409650597 /nfs/dbraw/zinc/65/05/97/409650597.db2.gz BAKUTRNWPKQZCR-LLVKDONJSA-N 0 3 199.294 1.300 10 30 ADEEHN CC#CCN1CCC[C@@](O)(C2CC2)C1 661627108 409651247 /nfs/dbraw/zinc/65/12/47/409651247.db2.gz PTCDATGOHNUXEG-LBPRGKRZSA-N 0 3 193.290 1.247 10 30 ADEEHN C=C(CC)CN(C)C[C@H]1COCCO1 661609528 409651401 /nfs/dbraw/zinc/65/14/01/409651401.db2.gz BAKUTRNWPKQZCR-NSHDSACASA-N 0 3 199.294 1.300 10 30 ADEEHN CCC#C[C@@H](C)N1CC[C@@]2(O)C[C@H]2C1 661722467 409658185 /nfs/dbraw/zinc/65/81/85/409658185.db2.gz IBUQTNOHYLYGCJ-GRYCIOLGSA-N 0 3 193.290 1.245 10 30 ADEEHN C=CCN(CC(=O)N(C)C)C(C)(C)C 661754803 409658445 /nfs/dbraw/zinc/65/84/45/409658445.db2.gz BPDVBIGUYZWMBP-UHFFFAOYSA-N 0 3 198.310 1.361 10 30 ADEEHN CCC#C[C@H](C)N1CC[C@@]2(O)C[C@H]2C1 661722468 409659577 /nfs/dbraw/zinc/65/95/77/409659577.db2.gz IBUQTNOHYLYGCJ-SDDRHHMPSA-N 0 3 193.290 1.245 10 30 ADEEHN C=CCN(CC#CCOC)C(C)(C)C 661757002 409663781 /nfs/dbraw/zinc/66/37/81/409663781.db2.gz AYZORDPCMIROEM-UHFFFAOYSA-N 0 3 195.306 1.923 10 30 ADEEHN C=C(C)CN1CC[C@@H]1COC 307675702 409664752 /nfs/dbraw/zinc/66/47/52/409664752.db2.gz GQMSVSWXFSGGBG-SECBINFHSA-N 0 3 155.241 1.283 10 30 ADEEHN C=C(C)CN1CC[C@H]1COC 307675703 409664888 /nfs/dbraw/zinc/66/48/88/409664888.db2.gz GQMSVSWXFSGGBG-VIFPVBQESA-N 0 3 155.241 1.283 10 30 ADEEHN CC#CCN1CC[C@@H](C)O[C@@H](C)C1 661855224 409666728 /nfs/dbraw/zinc/66/67/28/409666728.db2.gz AFQALRKERKGAAG-MNOVXSKESA-N 0 3 181.279 1.509 10 30 ADEEHN C=CCN1CC[C@@H](C)O[C@@H](C)C1 661858731 409669801 /nfs/dbraw/zinc/66/98/01/409669801.db2.gz KYSSWCMKOVKLAN-ZJUUUORDSA-N 0 3 169.268 1.672 10 30 ADEEHN CCC#C[C@@H](C)N1CCC2(COC2)C1 662074487 409686635 /nfs/dbraw/zinc/68/66/35/409686635.db2.gz WXPQESCTCOIXIR-LLVKDONJSA-N 0 3 193.290 1.511 10 30 ADEEHN CCC#C[C@H](C)N1CCC2(COC2)C1 662074489 409686436 /nfs/dbraw/zinc/68/64/36/409686436.db2.gz WXPQESCTCOIXIR-NSHDSACASA-N 0 3 193.290 1.511 10 30 ADEEHN C=C1C[C@@H]2CC[C@H](C1)N2[C@H](C)C(N)=O 662081825 409689438 /nfs/dbraw/zinc/68/94/38/409689438.db2.gz SGQDJIPOTNONFE-BBBLOLIVSA-N 0 3 194.278 1.043 10 30 ADEEHN C=C1C[C@@H]2CC[C@H](C1)N2[C@@H](C)C(N)=O 662081829 409690104 /nfs/dbraw/zinc/69/01/04/409690104.db2.gz SGQDJIPOTNONFE-LPEHRKFASA-N 0 3 194.278 1.043 10 30 ADEEHN C=C[C@H](CO)NCC(=C)CC 662168477 409696984 /nfs/dbraw/zinc/69/69/84/409696984.db2.gz IFORBJPLFSADSF-SECBINFHSA-N 0 3 155.241 1.089 10 30 ADEEHN CC#CCN(C)C[C@H]1CC1(C)C 662343626 409720543 /nfs/dbraw/zinc/72/05/43/409720543.db2.gz AXYXRCJFHPSZQH-SNVBAGLBSA-N 0 3 165.280 1.988 10 30 ADEEHN CC#CCNC1(COC)CCCCC1 662340596 409721188 /nfs/dbraw/zinc/72/11/88/409721188.db2.gz GODWMXPDHFPJEQ-UHFFFAOYSA-N 0 3 195.306 1.949 10 30 ADEEHN CC#CCN(C)C[C@@H]1CC1(C)C 662343625 409721428 /nfs/dbraw/zinc/72/14/28/409721428.db2.gz AXYXRCJFHPSZQH-JTQLQIEISA-N 0 3 165.280 1.988 10 30 ADEEHN COCC#CCN1CC2CC1(C)C2 662384952 409729022 /nfs/dbraw/zinc/72/90/22/409729022.db2.gz CLVUSYXSYRZCPY-UHFFFAOYSA-N 0 3 179.263 1.121 10 30 ADEEHN C=CCN(CC=C)[C@@H](CO)C(=C)C 662450292 409737029 /nfs/dbraw/zinc/73/70/29/409737029.db2.gz UXLJLEPSJJWKDM-NSHDSACASA-N 0 3 181.279 1.597 10 30 ADEEHN C=CCN(CC=C)[C@H](CO)C(=C)C 662450290 409737055 /nfs/dbraw/zinc/73/70/55/409737055.db2.gz UXLJLEPSJJWKDM-LLVKDONJSA-N 0 3 181.279 1.597 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/nfs/dbraw/zinc/37/01/54/573370154.db2.gz WASBEXWPPCIDBY-JTQLQIEISA-N 0 3 165.236 1.063 10 30 ADEEHN C#CCN(CC#C)CCCC=C 308370354 573370158 /nfs/dbraw/zinc/37/01/58/573370158.db2.gz KKMWLQYTGJCTSZ-UHFFFAOYSA-N 0 3 161.248 1.521 10 30 ADEEHN COc1ccc(CC#N)cc1[C@H](C)N 238380258 573370203 /nfs/dbraw/zinc/37/02/03/573370203.db2.gz ICSLUQIRHLDMOO-QMMMGPOBSA-N 0 3 190.246 1.781 10 30 ADEEHN C[C@@H]1CC[C@H](NCCC#N)[C@@H]1C 83043283 573370812 /nfs/dbraw/zinc/37/08/12/573370812.db2.gz XYQTZDUMPQMHRK-BBBLOLIVSA-N 0 3 166.268 1.924 10 30 ADEEHN CN[C@@H](CO)c1cccc(C#N)c1C 238369960 573371256 /nfs/dbraw/zinc/37/12/56/573371256.db2.gz SIBYQYRCTRNIMI-NSHDSACASA-N 0 3 190.246 1.120 10 30 ADEEHN C=C(CC)CNCC(=O)NCCCC 313505616 573371266 /nfs/dbraw/zinc/37/12/66/573371266.db2.gz YQKCPOPSOZWNBD-UHFFFAOYSA-N 0 3 198.310 1.459 10 30 ADEEHN CC[C@@H]1CN(C(C)C)C[C@@H]1NCC#N 308566627 573383871 /nfs/dbraw/zinc/38/38/71/573383871.db2.gz AUNFDDGHZQESNZ-MNOVXSKESA-N 0 3 195.310 1.218 10 30 ADEEHN CC[C@H]1CN(C(C)C)C[C@H]1NCC#N 308566629 573384293 /nfs/dbraw/zinc/38/42/93/573384293.db2.gz AUNFDDGHZQESNZ-WDEREUQCSA-N 0 3 195.310 1.218 10 30 ADEEHN C=CC[C@@H](C)N1CC[C@@H](C#N)C1 715788936 573386457 /nfs/dbraw/zinc/38/64/57/573386457.db2.gz SLKUMWIJTYMKBM-ZJUUUORDSA-N 0 3 164.252 1.796 10 30 ADEEHN C=CC[C@@H](NC)c1cncn1C 126168321 573385905 /nfs/dbraw/zinc/38/59/05/573385905.db2.gz IWLNKGGTJKPYGD-MRVPVSSYSA-N 0 3 165.240 1.257 10 30 ADEEHN C#CC[C@@H](CC)NCc1n[nH]cc1C 308567341 573386028 /nfs/dbraw/zinc/38/60/28/573386028.db2.gz BBMRQTYQYXRWTQ-SNVBAGLBSA-N 0 3 191.278 1.610 10 30 ADEEHN CNCC#Cc1ccc(Cl)o1 258013635 573389019 /nfs/dbraw/zinc/38/90/19/573389019.db2.gz BFNPIEUTDIVAOM-UHFFFAOYSA-N 0 3 169.611 1.504 10 30 ADEEHN C=C(C)C[C@@H](NC)c1cncn1C 126172268 573398667 /nfs/dbraw/zinc/39/86/67/573398667.db2.gz CDZQJKZYDQIHCD-SECBINFHSA-N 0 3 179.267 1.647 10 30 ADEEHN C=CC[C@@H](C)N[C@H](C)c1nncn1C 308573047 573398196 /nfs/dbraw/zinc/39/81/96/573398196.db2.gz LJZMNNFDPLMGQH-RKDXNWHRSA-N 0 3 194.282 1.430 10 30 ADEEHN C=CC[C@@H](C)N[C@@H](C)c1nncn1C 308573042 573398723 /nfs/dbraw/zinc/39/87/23/573398723.db2.gz LJZMNNFDPLMGQH-BDAKNGLRSA-N 0 3 194.282 1.430 10 30 ADEEHN C=C[C@H](C)N[C@@H](COC)[C@@H]1CCCO1 308572180 573398787 /nfs/dbraw/zinc/39/87/87/573398787.db2.gz CIPLWRNKEPYMJN-DCAQKATOSA-N 0 3 199.294 1.345 10 30 ADEEHN COc1cccc([C@@H](C)N)c1C#N 238387130 573400299 /nfs/dbraw/zinc/40/02/99/573400299.db2.gz HXOSCJIMBMQXPX-SSDOTTSWSA-N 0 3 176.219 1.587 10 30 ADEEHN CN1CCC[C@@H](C(=O)C2(C#N)CC2)C1 259095929 573406545 /nfs/dbraw/zinc/40/65/45/573406545.db2.gz GSZCKDUBTRNYNG-SECBINFHSA-N 0 3 192.262 1.201 10 30 ADEEHN C[C@H](O)CC(C)(C)CN[C@@H](C)CC#N 308576704 573406575 /nfs/dbraw/zinc/40/65/75/573406575.db2.gz DRVGCBIXSLPUFC-UWVGGRQHSA-N 0 3 198.310 1.675 10 30 ADEEHN CCOC1(C)CCN(C[C@@H]2CO2)CC1 308576663 573406664 /nfs/dbraw/zinc/40/66/64/573406664.db2.gz MZTQHOHENASJSS-SNVBAGLBSA-N 0 3 199.294 1.276 10 30 ADEEHN C=C[C@H](N)c1ccc(N)cc1OC 238381262 573412704 /nfs/dbraw/zinc/41/27/04/573412704.db2.gz AMHXNECLSVMFFU-VIFPVBQESA-N 0 3 178.235 1.463 10 30 ADEEHN CC[C@@H]1C[C@H](C#N)CCN1C 107218945 573417069 /nfs/dbraw/zinc/41/70/69/573417069.db2.gz PQPSIZARTYCBJF-RKDXNWHRSA-N 0 3 152.241 1.630 10 30 ADEEHN C[C@H]1[C@H](C#N)CC(C)(C)N1C 107218977 573416429 /nfs/dbraw/zinc/41/64/29/573416429.db2.gz CYCPMVNWPCLBKT-YUMQZZPRSA-N 0 3 152.241 1.629 10 30 ADEEHN CCO[C@]1(C=O)CCCN(CC)C1 257810698 573416586 /nfs/dbraw/zinc/41/65/86/573416586.db2.gz APKAEHLVANKAIO-SNVBAGLBSA-N 0 3 185.267 1.076 10 30 ADEEHN CC[C@H]1C[C@@H](C#N)CCN1C 107218956 573416630 /nfs/dbraw/zinc/41/66/30/573416630.db2.gz PQPSIZARTYCBJF-IUCAKERBSA-N 0 3 152.241 1.630 10 30 ADEEHN CC(C)N1CCC[C@H]([C@H](F)C=O)C1 257810716 573416636 /nfs/dbraw/zinc/41/66/36/573416636.db2.gz AQGMOALKAFODFQ-VHSXEESVSA-N 0 3 187.258 1.644 10 30 ADEEHN CC(C)N1CC[C@@H](C#N)[C@H]1C 107218960 573416705 /nfs/dbraw/zinc/41/67/05/573416705.db2.gz KZFVSZZEUGNESK-BDAKNGLRSA-N 0 3 152.241 1.629 10 30 ADEEHN CC(C)N1C[C@H](C#N)C[C@H]1C 107218991 573417180 /nfs/dbraw/zinc/41/71/80/573417180.db2.gz FDPCFSWKQTXIIS-BDAKNGLRSA-N 0 3 152.241 1.629 10 30 ADEEHN CN[C@@H](CC#N)C1CCC1 259444213 573419374 /nfs/dbraw/zinc/41/93/74/573419374.db2.gz OQULPQVRVVNPNH-QMMMGPOBSA-N 0 3 138.214 1.288 10 30 ADEEHN C[C@@H]1[C@@H](CC#N)CCCN1C 107219018 573419420 /nfs/dbraw/zinc/41/94/20/573419420.db2.gz YWMHTGGTMAJAQW-RKDXNWHRSA-N 0 3 152.241 1.630 10 30 ADEEHN CC(C)[C@H]1C[C@@H](C#N)CN1C 107218941 573419491 /nfs/dbraw/zinc/41/94/91/573419491.db2.gz VVUDGCWRJDYGAZ-DTWKUNHWSA-N 0 3 152.241 1.486 10 30 ADEEHN CC(C)N1C[C@H](C#N)C[C@@H]1C 107218993 573419649 /nfs/dbraw/zinc/41/96/49/573419649.db2.gz FDPCFSWKQTXIIS-IUCAKERBSA-N 0 3 152.241 1.629 10 30 ADEEHN C[C@H]1[C@@H](C#N)CC(C)(C)N1C 107218983 573419764 /nfs/dbraw/zinc/41/97/64/573419764.db2.gz CYCPMVNWPCLBKT-JGVFFNPUSA-N 0 3 152.241 1.629 10 30 ADEEHN CN[C@H](CC#N)C1CCC1 259444210 573419802 /nfs/dbraw/zinc/41/98/02/573419802.db2.gz OQULPQVRVVNPNH-MRVPVSSYSA-N 0 3 138.214 1.288 10 30 ADEEHN C[C@@H]1[C@@H](C#N)CC(C)(C)N1C 107218980 573419894 /nfs/dbraw/zinc/41/98/94/573419894.db2.gz CYCPMVNWPCLBKT-HTQZYQBOSA-N 0 3 152.241 1.629 10 30 ADEEHN N#CC[C@H]1CCCN(C2CC2)C1 107221470 573423682 /nfs/dbraw/zinc/42/36/82/573423682.db2.gz QWLOXXAUYGNONT-SECBINFHSA-N 0 3 164.252 1.774 10 30 ADEEHN C=C(CC(=O)OC)[C@H]1CCCCN1C 258336774 573420764 /nfs/dbraw/zinc/42/07/64/573420764.db2.gz XMFISZWZSUVRHY-SNVBAGLBSA-N 0 3 197.278 1.590 10 30 ADEEHN C[C@@]1(C=O)CCCCCN1 258495654 573423920 /nfs/dbraw/zinc/42/39/20/573423920.db2.gz KOFXNHVTKSKUFZ-QMMMGPOBSA-N 0 3 141.214 1.108 10 30 ADEEHN CC1C(=O)ON=C1C1CCCC1 107222452 573424086 /nfs/dbraw/zinc/42/40/86/573424086.db2.gz MEQWVUVVSOYGKW-ZCFIWIBFSA-N 0 3 167.208 1.726 10 30 ADEEHN CC[C@@H](C)CN(CC)/C(N)=N/O 86440505 573424464 /nfs/dbraw/zinc/42/44/64/573424464.db2.gz UYSYOADFGMDIFW-SSDOTTSWSA-N 0 3 173.260 1.058 10 30 ADEEHN COc1cccc([C@H](C)N)c1C#N 238391732 573425014 /nfs/dbraw/zinc/42/50/14/573425014.db2.gz HXOSCJIMBMQXPX-ZETCQYMHSA-N 0 3 176.219 1.587 10 30 ADEEHN C[C@]1(C=O)CCCCCN1 258495646 573425079 /nfs/dbraw/zinc/42/50/79/573425079.db2.gz KOFXNHVTKSKUFZ-MRVPVSSYSA-N 0 3 141.214 1.108 10 30 ADEEHN CN1CCC[C@@H](c2cc(C#N)n[nH]2)C1 259448039 573427431 /nfs/dbraw/zinc/42/74/31/573427431.db2.gz VSRGIBLDOAKCAF-MRVPVSSYSA-N 0 3 190.250 1.091 10 30 ADEEHN N#CC1([C@H](N)C2CCCCC2)COC1 259446477 573427693 /nfs/dbraw/zinc/42/76/93/573427693.db2.gz NWELKZOPCCJLFN-SNVBAGLBSA-N 0 3 194.278 1.434 10 30 ADEEHN COc1cc(C#N)c2c(c1)CC[C@@H]2N 238392872 573430958 /nfs/dbraw/zinc/43/09/58/573430958.db2.gz QXSUHZKDAIZDNW-JTQLQIEISA-N 0 3 188.230 1.513 10 30 ADEEHN C=CCNCC(=O)NCCC(C)(C)C 130039804 573434300 /nfs/dbraw/zinc/43/43/00/573434300.db2.gz OTKVUQHNYQCCLW-UHFFFAOYSA-N 0 3 198.310 1.314 10 30 ADEEHN O=CCC12CCN(CC1)CC2 118851895 573434472 /nfs/dbraw/zinc/43/44/72/573434472.db2.gz UKFBCARQIRLRHC-UHFFFAOYSA-N 0 3 153.225 1.061 10 30 ADEEHN CC(C)(C)N1CC([C@H](F)C=O)C1 257816256 573446210 /nfs/dbraw/zinc/44/62/10/573446210.db2.gz DDQCGBCQYXKRPI-MRVPVSSYSA-N 0 3 173.231 1.254 10 30 ADEEHN C=CCN(CCO)CCSCC 126259996 573446435 /nfs/dbraw/zinc/44/64/35/573446435.db2.gz BFYRBWGKDCCQOS-UHFFFAOYSA-N 0 3 189.324 1.220 10 30 ADEEHN CSN=C(N)NCc1ccccc1 238398908 573446478 /nfs/dbraw/zinc/44/64/78/573446478.db2.gz XEEDAXWLINGXMS-UHFFFAOYSA-N 0 3 195.291 1.369 10 30 ADEEHN CCN1CC[C@@H](C#N)C1(C)C 259450111 573446499 /nfs/dbraw/zinc/44/64/99/573446499.db2.gz PCKFYMPMUMXHDL-QMMMGPOBSA-N 0 3 152.241 1.630 10 30 ADEEHN C=CC[C@H](C)[C@H](N)c1cc(C)nn1C 715815319 573469043 /nfs/dbraw/zinc/46/90/43/573469043.db2.gz MOCLSWCTDLTYBY-KWQFWETISA-N 0 3 193.294 1.941 10 30 ADEEHN C[C@H]1CC(C)(C)CCC1N=NC(=N)N 86517913 573469360 /nfs/dbraw/zinc/46/93/60/573469360.db2.gz LQJLJLYYKDDLAH-AXGKHFFLSA-N 0 3 196.298 1.672 10 30 ADEEHN C[C@@H]1CC(C)(C)CCC1N=NC(=N)N 86517910 573469407 /nfs/dbraw/zinc/46/94/07/573469407.db2.gz LQJLJLYYKDDLAH-PPOOIOKYSA-N 0 3 196.298 1.672 10 30 ADEEHN N#Cc1cc([C@@H](N)c2ccccc2)[nH]n1 259465330 573469688 /nfs/dbraw/zinc/46/96/88/573469688.db2.gz MEIWGZLCJWXKBA-NSHDSACASA-N 0 3 198.229 1.329 10 30 ADEEHN C#C[C@H](C)N[C@@H](C)C[C@@H](C)C(=O)OC 308583765 573469722 /nfs/dbraw/zinc/46/97/22/573469722.db2.gz HNSOKRAMWGUNRV-UTLUCORTSA-N 0 3 197.278 1.185 10 30 ADEEHN N#Cc1cc([C@H](N)c2ccccc2)[nH]n1 259465326 573469920 /nfs/dbraw/zinc/46/99/20/573469920.db2.gz MEIWGZLCJWXKBA-LLVKDONJSA-N 0 3 198.229 1.329 10 30 ADEEHN C#C[C@H](C)N[C@H](C)C[C@H](C)C(=O)OC 308583383 573469971 /nfs/dbraw/zinc/46/99/71/573469971.db2.gz HNSOKRAMWGUNRV-LPEHRKFASA-N 0 3 197.278 1.185 10 30 ADEEHN C[C@@H]1Cc2ccc(C#N)cc2CN1 238405743 573470191 /nfs/dbraw/zinc/47/01/91/573470191.db2.gz DKGWILLYIBUYTG-MRVPVSSYSA-N 0 3 172.231 1.592 10 30 ADEEHN C=CCO[C@H](C)CNCc1ccoc1 393665878 573470365 /nfs/dbraw/zinc/47/03/65/573470365.db2.gz AVOKHVHFLTUIEI-SNVBAGLBSA-N 0 3 195.262 1.960 10 30 ADEEHN C#C[C@H](C)N[C@H](C)C[C@@H](C)C(=O)OC 308583381 573470751 /nfs/dbraw/zinc/47/07/51/573470751.db2.gz HNSOKRAMWGUNRV-KXUCPTDWSA-N 0 3 197.278 1.185 10 30 ADEEHN C#C[C@H](N)[C@@H](C)OCc1ccccc1 238412239 573473602 /nfs/dbraw/zinc/47/36/02/573473602.db2.gz XMQVZMAZGRBJFO-PWSUYJOCSA-N 0 3 189.258 1.552 10 30 ADEEHN COc1cc([C@@H](C)[NH3+])cc(C#N)c1[O-] 238412522 573473992 /nfs/dbraw/zinc/47/39/92/573473992.db2.gz GKACOVMBOCOUNV-ZCFIWIBFSA-N 0 3 192.218 1.292 10 30 ADEEHN C#C[C@@H](N)[C@@H](C)OCc1ccccc1 238412442 573474374 /nfs/dbraw/zinc/47/43/74/573474374.db2.gz XMQVZMAZGRBJFO-ZYHUDNBSSA-N 0 3 189.258 1.552 10 30 ADEEHN CC(C#N)C(=O)c1ccccc1O 238411954 573474803 /nfs/dbraw/zinc/47/48/03/573474803.db2.gz GJPZVZSTBVQVFR-SSDOTTSWSA-N 0 3 175.187 1.735 10 30 ADEEHN C#CCC(=O)Nc1cccc(CN)c1 236251516 573475558 /nfs/dbraw/zinc/47/55/58/573475558.db2.gz ZLUBNMCMAURFLQ-UHFFFAOYSA-N 0 3 188.230 1.107 10 30 ADEEHN C[NH+](C)CCc1ccc([O-])c(C#N)c1 258045160 573475618 /nfs/dbraw/zinc/47/56/18/573475618.db2.gz KCJXJXRFOGOOAE-UHFFFAOYSA-N 0 3 190.246 1.368 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