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0.636 20 30 ACEDMO C[C@H]1COCC[N@@H+]1CCO[C@H](C)C#N 308560030 573337431 /nfs/dbraw/zinc/33/74/31/573337431.db2.gz VHTAISHYCPBQBV-VHSXEESVSA-N 1 1 198.266 0.636 20 30 ACEDMO C[C@@H](C#N)OCC[N@@H+](CCO)C1CC1 308556104 573345026 /nfs/dbraw/zinc/34/50/26/573345026.db2.gz SHZJHAGIKVBEAJ-VIFPVBQESA-N 1 1 198.266 0.372 20 30 ACEDMO C#CC[N@H+](C)CCOC(=O)N(C)C 308374724 573374141 /nfs/dbraw/zinc/37/41/41/573374141.db2.gz RSBGFFBPMQZLEK-UHFFFAOYSA-N 1 1 184.239 0.250 20 30 ACEDMO C#CCCC[N@H+](C)[C@@H]1CCN(C)C1=O 690185504 573406173 /nfs/dbraw/zinc/40/61/73/573406173.db2.gz LWGHNBZXSGNJAE-SNVBAGLBSA-N 1 1 194.278 0.562 20 30 ACEDMO C#CCC[N@H+](C)CCCOC 82494037 572029323 /nfs/dbraw/zinc/02/93/23/572029323.db2.gz HRCIPERINUNGAZ-UHFFFAOYSA-N 1 1 155.241 0.978 20 30 ACEDMO C#CCC[N@H+](C)CC(=O)NCC 82493896 572029343 /nfs/dbraw/zinc/02/93/43/572029343.db2.gz RNFXWFLWGVKACE-UHFFFAOYSA-N 1 1 168.240 0.078 20 30 ACEDMO C#CC[N@@H+](CC)CCC1OCCO1 307750877 572795358 /nfs/dbraw/zinc/79/53/58/572795358.db2.gz LOHXDYBQWQJUKK-UHFFFAOYSA-N 1 1 183.251 0.705 20 30 ACEDMO C#CC[N@H+]1CCO[C@H](C)[C@H]1C 306969232 572828018 /nfs/dbraw/zinc/82/80/18/572828018.db2.gz PEKMVXPBUCAWGC-RKDXNWHRSA-N 1 1 153.225 0.729 20 30 ACEDMO C#CC[N@@H+]1CCO[C@H](C)[C@H]1C 306969232 572828023 /nfs/dbraw/zinc/82/80/23/572828023.db2.gz PEKMVXPBUCAWGC-RKDXNWHRSA-N 1 1 153.225 0.729 20 30 ACEDMO C#CCCC[N@H+](C)C1(CO)CC1 308143007 572838273 /nfs/dbraw/zinc/83/82/73/572838273.db2.gz IHGZHLYOOPCDKD-UHFFFAOYSA-N 1 1 167.252 0.857 20 30 ACEDMO C[C@@H](C1CC1)[N@@H+](C)C[C@H](O)CC#N 308147055 572857076 /nfs/dbraw/zinc/85/70/76/572857076.db2.gz MGTLFNRGWRXWRI-WCBMZHEXSA-N 1 1 182.267 0.991 20 30 ACEDMO C=CC[N@@H+]1CCC[C@H]1CNC(C)=O 80450336 573576756 /nfs/dbraw/zinc/57/67/56/573576756.db2.gz RNQUZKYMGGTFRU-JTQLQIEISA-N 1 1 182.267 0.773 20 30 ACEDMO C#CCC[N@@H+]1CC[C@H](CC(N)=O)C1 308402114 573585634 /nfs/dbraw/zinc/58/56/34/573585634.db2.gz JEOSHWVLVYXOLP-SECBINFHSA-N 1 1 180.251 0.207 20 30 ACEDMO 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/nfs/dbraw/zinc/26/29/98/573262998.db2.gz JSKNVWAGNNPOEF-JTQLQIEISA-N 1 1 183.251 0.093 20 30 ACEDMO C=CCC[N@@H+]1CC[C@@](C)(C(N)=O)C1 308338632 573336802 /nfs/dbraw/zinc/33/68/02/573336802.db2.gz PJTFHYCLULJXNM-SNVBAGLBSA-N 1 1 182.267 0.760 20 30 ACEDMO C[C@H](C#N)OCC[N@@H+]1CCOC[C@H]1C 308560028 573337002 /nfs/dbraw/zinc/33/70/02/573337002.db2.gz VHTAISHYCPBQBV-NXEZZACHSA-N 1 1 198.266 0.636 20 30 ACEDMO C[C@H](C#N)OCC[N@H+]1CCOC[C@H]1C 308560028 573337008 /nfs/dbraw/zinc/33/70/08/573337008.db2.gz VHTAISHYCPBQBV-NXEZZACHSA-N 1 1 198.266 0.636 20 30 ACEDMO COCCO[NH+]=Cc1ccc(N)nc1 308564353 573369210 /nfs/dbraw/zinc/36/92/10/573369210.db2.gz HAZFVUWTAWGAIC-UHFFFAOYSA-N 1 1 195.222 0.661 20 30 ACEDMO CCCCN[NH+]=Cc1cnc(N)nc1 308579183 573417810 /nfs/dbraw/zinc/41/78/10/573417810.db2.gz OETSBSNVUNAZGE-UHFFFAOYSA-N 1 1 193.254 0.782 20 30 ACEDMO C[C@H](C#N)OCC[N@@H+](C)[C@H](C)CO 308381203 573421396 /nfs/dbraw/zinc/42/13/96/573421396.db2.gz QOOVFQUVMJBXCK-RKDXNWHRSA-N 1 1 186.255 0.228 20 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/nfs/dbraw/zinc/67/60/94/573676094.db2.gz PMLVTESQCUVUGJ-SNVBAGLBSA-N 1 1 185.242 0.806 20 30 ACEDMO C#CCCC[N@@H+]1CC[C@@](F)(CO)C1 308413525 573678866 /nfs/dbraw/zinc/67/88/66/573678866.db2.gz PMLVTESQCUVUGJ-JTQLQIEISA-N 1 1 185.242 0.806 20 30 ACEDMO C[C@H](O)[C@@H](C)[N@H+]1CCC[C@H](C#N)C1 87130931 573792984 /nfs/dbraw/zinc/79/29/84/573792984.db2.gz ZSWSVDDSXHFLSH-KXUCPTDWSA-N 1 1 182.267 0.991 20 30 ACEDMO C[C@@H](O)[C@@H](C)[N@H+](C)CCC#N 87130852 573792219 /nfs/dbraw/zinc/79/22/19/573792219.db2.gz ABIIVXJCWXENHF-HTQZYQBOSA-N 1 1 156.229 0.601 20 30 ACEDMO C[C@@H](O)[C@@H](C)[N@@H+](C)CCC#N 87130852 573792222 /nfs/dbraw/zinc/79/22/22/573792222.db2.gz ABIIVXJCWXENHF-HTQZYQBOSA-N 1 1 156.229 0.601 20 30 ACEDMO C[C@H](O)[C@H](C)[N@H+](C)CCC#N 87130853 573792577 /nfs/dbraw/zinc/79/25/77/573792577.db2.gz ABIIVXJCWXENHF-YUMQZZPRSA-N 1 1 156.229 0.601 20 30 ACEDMO C[C@H](O)[C@H](C)[N@@H+](C)CCC#N 87130853 573792584 /nfs/dbraw/zinc/79/25/84/573792584.db2.gz ABIIVXJCWXENHF-YUMQZZPRSA-N 1 1 156.229 0.601 20 30 ACEDMO C#CCCC[NH2+]C(C)(C)C(=O)OC 308456363 573857412 /nfs/dbraw/zinc/85/74/12/573857412.db2.gz GCSZBKTZASAZJR-UHFFFAOYSA-N 1 1 183.251 0.941 20 30 ACEDMO C#CC[N@H+](C[C@H](C)O)C(C)C 238210031 573955266 /nfs/dbraw/zinc/95/52/66/573955266.db2.gz PMPOZFQHTRZMNU-VIFPVBQESA-N 1 1 155.241 0.711 20 30 ACEDMO C#CC[N@H+](CC)[C@H](C)CNC(C)=O 1151454362 760664517 /nfs/dbraw/zinc/66/45/17/760664517.db2.gz ZOFMXWZOUQOZIX-SECBINFHSA-N 1 1 182.267 0.466 20 30 ACEDMO C#CC[N@H+](CC)[C@H](C)CNC(=O)CC 1151516566 760666865 /nfs/dbraw/zinc/66/68/65/760666865.db2.gz JQVHCGIMLIOTNL-SNVBAGLBSA-N 1 1 196.294 0.856 20 30 ACEDMO CC#CC[N@H+](CC)[C@H](C)CNC(C)=O 1151435814 760670842 /nfs/dbraw/zinc/67/08/42/760670842.db2.gz ZOLIDLIECZUXQU-SNVBAGLBSA-N 1 1 196.294 0.856 20 30 ACEDMO C#CCC[N@H+](CC)[C@H](C)CNC(C)=O 1151430671 760671922 /nfs/dbraw/zinc/67/19/22/760671922.db2.gz ZHVSRMFTUKYWBF-SNVBAGLBSA-N 1 1 196.294 0.856 20 30 ACEDMO CC#CC[N@@H+](C)[C@@H]1CCN(C(C)=O)C1 1188536610 761582378 /nfs/dbraw/zinc/58/23/78/761582378.db2.gz HLFZBYWJRCEOBN-LLVKDONJSA-N 1 1 194.278 0.562 20 30 ACEDMO C#CCC[N@H+](C)[C@@H]1CCN(C(C)=O)C1 1188555583 761583656 /nfs/dbraw/zinc/58/36/56/761583656.db2.gz QDWAXGMQEKPKQQ-LLVKDONJSA-N 1 1 194.278 0.562 20 30 ACEDMO CC#CC[N@@H+](C)[C@H]1CCN(C(C)=O)C1 1188536611 761585610 /nfs/dbraw/zinc/58/56/10/761585610.db2.gz HLFZBYWJRCEOBN-NSHDSACASA-N 1 1 194.278 0.562 20 30 ACEDMO C#CCC[N@H+](C)[C@H]1CCN(C(C)=O)C1 1188555585 761585690 /nfs/dbraw/zinc/58/56/90/761585690.db2.gz QDWAXGMQEKPKQQ-NSHDSACASA-N 1 1 194.278 0.562 20 30 ACEDMO CO[C@@H]1COC[C@@H]1[NH2+]CC1(C#N)CC1 1194974130 761682448 /nfs/dbraw/zinc/68/24/48/761682448.db2.gz FZIGBNNZMIBIFN-DTWKUNHWSA-N 1 1 196.250 0.294 20 30 ACEDMO C#CC[N@H+]1CC[C@@H]1CN(C)C(=O)CC 1230547102 764521423 /nfs/dbraw/zinc/52/14/23/764521423.db2.gz BAFBFZVOONOMRK-SNVBAGLBSA-N 1 1 194.278 0.562 20 30 ACEDMO C#CC[N@@H+]1CC[C@@H]1CN(C)C(=O)CC 1230547102 764521433 /nfs/dbraw/zinc/52/14/33/764521433.db2.gz 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QXLYPHGCZJJCHL-VIFPVBQESA-N 1 1 192.266 0.735 20 30 ACEDMO C[N@H+]1CCC[C@H]1Cn1cnc(C#N)n1 306882525 573274978 /nfs/dbraw/zinc/27/49/78/573274978.db2.gz NPXWXJPOVWWGNX-QMMMGPOBSA-N 1 1 191.238 0.244 20 30 ACEDMO CC[S@@](=O)CC[NH2+]CCC#N 217331496 573297519 /nfs/dbraw/zinc/29/75/19/573297519.db2.gz HQOUXAVGEPHTDZ-LLVKDONJSA-N 1 1 174.269 0.258 20 30 ACEDMO C[C@H](C#N)OCC[N@@H+](C)[C@@H]1CCOC1 308544446 573306901 /nfs/dbraw/zinc/30/69/01/573306901.db2.gz NQDBOKGNYKDNRO-NXEZZACHSA-N 1 1 198.266 0.636 20 30 ACEDMO C[C@@H](C#N)OCC[N@@H+](C)[C@H]1CCOC1 308544447 573307404 /nfs/dbraw/zinc/30/74/04/573307404.db2.gz NQDBOKGNYKDNRO-UWVGGRQHSA-N 1 1 198.266 0.636 20 30 ACEDMO C[C@H]1CC(=NNCC(F)F)C[N@@H+]1C 308349949 573333205 /nfs/dbraw/zinc/33/32/05/573333205.db2.gz XTZBAVYCGQSJQE-LURJTMIESA-N 1 1 191.225 0.921 20 30 ACEDMO C[C@H]1CC(=NNCC(F)F)C[N@H+]1C 308349949 573333210 /nfs/dbraw/zinc/33/32/10/573333210.db2.gz XTZBAVYCGQSJQE-LURJTMIESA-N 1 1 191.225 0.921 20 30 ACEDMO C[C@@H](C#N)OCC[N@@H+]1CCOC[C@H]1C 308560031 573333219 /nfs/dbraw/zinc/33/32/19/573333219.db2.gz VHTAISHYCPBQBV-ZJUUUORDSA-N 1 1 198.266 0.636 20 30 ACEDMO C[C@@H](C#N)OCC[N@H+]1CCOC[C@H]1C 308560031 573333221 /nfs/dbraw/zinc/33/32/21/573333221.db2.gz VHTAISHYCPBQBV-ZJUUUORDSA-N 1 1 198.266 0.636 20 30 ACEDMO C[C@@H]1CC(=NNCC(F)F)C[N@@H+]1C 308349950 573334906 /nfs/dbraw/zinc/33/49/06/573334906.db2.gz XTZBAVYCGQSJQE-ZCFIWIBFSA-N 1 1 191.225 0.921 20 30 ACEDMO C[C@@H]1CC(=NNCC(F)F)C[N@H+]1C 308349950 573334907 /nfs/dbraw/zinc/33/49/07/573334907.db2.gz XTZBAVYCGQSJQE-ZCFIWIBFSA-N 1 1 191.225 0.921 20 30 ACEDMO C[C@H](C#N)OCC[N@@H+](CCO)C1CC1 308556103 573345406 /nfs/dbraw/zinc/34/54/06/573345406.db2.gz SHZJHAGIKVBEAJ-SECBINFHSA-N 1 1 198.266 0.372 20 30 ACEDMO C[C@@H](C#N)OCC[N@H+]1CCC[C@H](O)C1 308562282 573359811 /nfs/dbraw/zinc/35/98/11/573359811.db2.gz WQHKPVZNPFYPNW-UWVGGRQHSA-N 1 1 198.266 0.372 20 30 ACEDMO C[C@H](C#N)OCC[N@H+]1CCC[C@H](O)C1 308562283 573362303 /nfs/dbraw/zinc/36/23/03/573362303.db2.gz WQHKPVZNPFYPNW-ZJUUUORDSA-N 1 1 198.266 0.372 20 30 ACEDMO C#C[C@H](C)[N@@H+](C)CCCCO 393630447 573390768 /nfs/dbraw/zinc/39/07/68/573390768.db2.gz IIKAXJYNXQGZGE-VIFPVBQESA-N 1 1 155.241 0.712 20 30 ACEDMO C#CCCC[N@H+](C)[C@H]1CCN(C)C1=O 690185502 573405470 /nfs/dbraw/zinc/40/54/70/573405470.db2.gz LWGHNBZXSGNJAE-JTQLQIEISA-N 1 1 194.278 0.562 20 30 ACEDMO NC(CCO)=[NH+]OCCCCCF 308388600 573414253 /nfs/dbraw/zinc/41/42/53/573414253.db2.gz WNDAVHALQHXZKW-UHFFFAOYSA-N 1 1 192.234 0.797 20 30 ACEDMO C[C@H]([NH2+]CCCC#N)c1nncn1C 50419528 573420230 /nfs/dbraw/zinc/42/02/30/573420230.db2.gz PJBPEGDAHRYDCB-QMMMGPOBSA-N 1 1 193.254 0.769 20 30 ACEDMO C=C[C@H](COC)[NH2+]Cc1cnnn1C 308589645 573448038 /nfs/dbraw/zinc/44/80/38/573448038.db2.gz JUXSYJVATXFRHM-MRVPVSSYSA-N 1 1 196.254 0.106 20 30 ACEDMO C=C[C@@H](COC)[NH2+]Cc1cnnn1C 308589648 573448914 /nfs/dbraw/zinc/44/89/14/573448914.db2.gz JUXSYJVATXFRHM-QMMMGPOBSA-N 1 1 196.254 0.106 20 30 ACEDMO COCCO[NH+]=Cc1cccnc1N 308592692 573466852 /nfs/dbraw/zinc/46/68/52/573466852.db2.gz WLVMPWNPDCNSOO-UHFFFAOYSA-N 1 1 195.222 0.661 20 30 ACEDMO C=C[C@H](COC)[NH2+]Cc1ccn(C)n1 308585197 573478233 /nfs/dbraw/zinc/47/82/33/573478233.db2.gz IBQNSALFSYIGHJ-SECBINFHSA-N 1 1 195.266 0.711 20 30 ACEDMO C=CC[N@H+](C)C[C@@H](C)C(=O)NC 394332880 573490439 /nfs/dbraw/zinc/49/04/39/573490439.db2.gz UBRASQOLPUSDOT-MRVPVSSYSA-N 1 1 170.256 0.486 20 30 ACEDMO C=CC[N@@H+]1CCC[C@@H]1CNC(C)=O 80450342 573578393 /nfs/dbraw/zinc/57/83/93/573578393.db2.gz RNQUZKYMGGTFRU-SNVBAGLBSA-N 1 1 182.267 0.773 20 30 ACEDMO C=C[C@@H](C)NC[C@@H](O)C[N@H+](C)C1CC1 308639716 573580399 /nfs/dbraw/zinc/58/03/99/573580399.db2.gz COSOTPJQMXMBAB-MWLCHTKSSA-N 1 1 198.310 0.606 20 30 ACEDMO C=C[C@@H](C)NC[C@@H](O)C[N@@H+](C)C1CC1 308639716 573580408 /nfs/dbraw/zinc/58/04/08/573580408.db2.gz COSOTPJQMXMBAB-MWLCHTKSSA-N 1 1 198.310 0.606 20 30 ACEDMO C=C[C@H](C)NC[C@@H](O)C[N@H+](C)C1CC1 308639714 573583438 /nfs/dbraw/zinc/58/34/38/573583438.db2.gz COSOTPJQMXMBAB-GXSJLCMTSA-N 1 1 198.310 0.606 20 30 ACEDMO C=C[C@H](C)NC[C@@H](O)C[N@@H+](C)C1CC1 308639714 573583443 /nfs/dbraw/zinc/58/34/43/573583443.db2.gz COSOTPJQMXMBAB-GXSJLCMTSA-N 1 1 198.310 0.606 20 30 ACEDMO C=C[C@@H](C)NC[C@H](O)C[N@H+](C)C1CC1 308639715 573581630 /nfs/dbraw/zinc/58/16/30/573581630.db2.gz COSOTPJQMXMBAB-KOLCDFICSA-N 1 1 198.310 0.606 20 30 ACEDMO C=C[C@@H](C)NC[C@H](O)C[N@@H+](C)C1CC1 308639715 573581636 /nfs/dbraw/zinc/58/16/36/573581636.db2.gz COSOTPJQMXMBAB-KOLCDFICSA-N 1 1 198.310 0.606 20 30 ACEDMO C=C[C@H](C)NC[C@H](O)C[N@H+](C)C1CC1 308639717 573582264 /nfs/dbraw/zinc/58/22/64/573582264.db2.gz COSOTPJQMXMBAB-ONGXEEELSA-N 1 1 198.310 0.606 20 30 ACEDMO C=C[C@H](C)NC[C@H](O)C[N@@H+](C)C1CC1 308639717 573582271 /nfs/dbraw/zinc/58/22/71/573582271.db2.gz COSOTPJQMXMBAB-ONGXEEELSA-N 1 1 198.310 0.606 20 30 ACEDMO C#CCC[N@@H+]1CC[C@@H](CC(N)=O)C1 308402115 573582956 /nfs/dbraw/zinc/58/29/56/573582956.db2.gz JEOSHWVLVYXOLP-VIFPVBQESA-N 1 1 180.251 0.207 20 30 ACEDMO C#CC[N@H+](C)CCCC(=O)OCC 308404525 573589795 /nfs/dbraw/zinc/58/97/95/573589795.db2.gz IWMJVDYECXGDCN-UHFFFAOYSA-N 1 1 183.251 0.895 20 30 ACEDMO C#CCCC[N@H+](C)[C@@H]1CCNC1=O 308407350 573619199 /nfs/dbraw/zinc/61/91/99/573619199.db2.gz KEFKQRQZKAAMTK-SECBINFHSA-N 1 1 180.251 0.220 20 30 ACEDMO C#CC[N@H+](CCO)C1CCOCC1 308409658 573631130 /nfs/dbraw/zinc/63/11/30/573631130.db2.gz NRWJCRJOZGASCV-UHFFFAOYSA-N 1 1 183.251 0.093 20 30 ACEDMO CC#CCC[N@H+](C)CC(=O)NCC 393546276 573646750 /nfs/dbraw/zinc/64/67/50/573646750.db2.gz JXWBDRUFOIKQOP-UHFFFAOYSA-N 1 1 182.267 0.468 20 30 ACEDMO C#CC(=O)NCC[N@H+](CC)CCC 393587899 573664926 /nfs/dbraw/zinc/66/49/26/573664926.db2.gz XLXBVKMAWPMGGI-UHFFFAOYSA-N 1 1 182.267 0.468 20 30 ACEDMO C#CC[N@@H+](CC)CC(=O)NC1CC1 308413683 573680022 /nfs/dbraw/zinc/68/00/22/573680022.db2.gz MLWCRHGUGUOOHG-UHFFFAOYSA-N 1 1 180.251 0.220 20 30 ACEDMO C#CC[N@H+](CC)CC(=O)NC1CC1 308413683 573680028 /nfs/dbraw/zinc/68/00/28/573680028.db2.gz MLWCRHGUGUOOHG-UHFFFAOYSA-N 1 1 180.251 0.220 20 30 ACEDMO CC#CCC[N@H+](CC)CC(=O)NC 308417111 573686887 /nfs/dbraw/zinc/68/68/87/573686887.db2.gz NLZFPCDSXIGYLF-UHFFFAOYSA-N 1 1 182.267 0.468 20 30 ACEDMO C#CC[N@H+](CC#CCOC)C1CC1 308417834 573689960 /nfs/dbraw/zinc/68/99/60/573689960.db2.gz NTJTWCLJNQAEOM-UHFFFAOYSA-N 1 1 177.247 0.734 20 30 ACEDMO C#CC[N@H+](CCOCCO)C(C)C 393556541 573729634 /nfs/dbraw/zinc/72/96/34/573729634.db2.gz UKNLLPXFFYTHCH-UHFFFAOYSA-N 1 1 185.267 0.339 20 30 ACEDMO C[C@H](O)[C@H](C)[N@H+]1CCC[C@H](C#N)C1 87130930 573789843 /nfs/dbraw/zinc/78/98/43/573789843.db2.gz ZSWSVDDSXHFLSH-LPEHRKFASA-N 1 1 182.267 0.991 20 30 ACEDMO C[C@H](O)[C@@H](C)[N@H+](C)CCC#N 87130855 573790986 /nfs/dbraw/zinc/79/09/86/573790986.db2.gz ABIIVXJCWXENHF-SFYZADRCSA-N 1 1 156.229 0.601 20 30 ACEDMO C[C@H](O)[C@@H](C)[N@@H+](C)CCC#N 87130855 573790991 /nfs/dbraw/zinc/79/09/91/573790991.db2.gz ABIIVXJCWXENHF-SFYZADRCSA-N 1 1 156.229 0.601 20 30 ACEDMO C[C@@H]([C@@H](C)O)[N@H+](C)CCC#N 87130850 573791763 /nfs/dbraw/zinc/79/17/63/573791763.db2.gz ABIIVXJCWXENHF-JGVFFNPUSA-N 1 1 156.229 0.601 20 30 ACEDMO C[C@@H]([C@@H](C)O)[N@@H+](C)CCC#N 87130850 573791768 /nfs/dbraw/zinc/79/17/68/573791768.db2.gz ABIIVXJCWXENHF-JGVFFNPUSA-N 1 1 156.229 0.601 20 30 ACEDMO C#CCC[N@@H+]1CCn2cnnc2C1 81538267 573950304 /nfs/dbraw/zinc/95/03/04/573950304.db2.gz SIGDSUWQTKGLMT-UHFFFAOYSA-N 1 1 176.223 0.117 20 30 ACEDMO C#CCC[N@H+]1CCn2cnnc2C1 81538267 573950307 /nfs/dbraw/zinc/95/03/07/573950307.db2.gz SIGDSUWQTKGLMT-UHFFFAOYSA-N 1 1 176.223 0.117 20 30 ACEDMO CCC#C[C@@H](C)[N@@H+](C)CCOCCO 669707282 486732654 /nfs/dbraw/zinc/73/26/54/486732654.db2.gz KCNLVBVTIGDXRY-LLVKDONJSA-N 1 1 199.294 0.729 20 30 ACEDMO C=CC[N@H+](C)CCN1CCO[C@@H](C)C1 669693042 486732671 /nfs/dbraw/zinc/73/26/71/486732671.db2.gz ZKBMSGADVPKVKZ-NSHDSACASA-N 1 1 198.310 0.825 20 30 ACEDMO C=CC[N@H+](C)CCN1CCO[C@H](C)C1 669693041 486732986 /nfs/dbraw/zinc/73/29/86/486732986.db2.gz ZKBMSGADVPKVKZ-LLVKDONJSA-N 1 1 198.310 0.825 20 30 ACEDMO CCC#C[C@H](C)[N@@H+](C)CCOCCO 669707283 486733020 /nfs/dbraw/zinc/73/30/20/486733020.db2.gz KCNLVBVTIGDXRY-NSHDSACASA-N 1 1 199.294 0.729 20 30 ACEDMO COCC#CC[N@@H+](C)[C@H]1CCCOC1 671704368 486753110 /nfs/dbraw/zinc/75/31/10/486753110.db2.gz YBGUWTXEAHIPBF-NSHDSACASA-N 1 1 197.278 0.747 20 30 ACEDMO COCC#CC[N@@H+](C)[C@@H]1CCCOC1 671704367 486753504 /nfs/dbraw/zinc/75/35/04/486753504.db2.gz YBGUWTXEAHIPBF-LLVKDONJSA-N 1 1 197.278 0.747 20 30 ACEDMO C=CCC[C@H](O)C[N@H+](C)C1(CO)CC1 671727538 486753910 /nfs/dbraw/zinc/75/39/10/486753910.db2.gz AITHIVCSNHOTOX-JTQLQIEISA-N 1 1 199.294 0.770 20 30 ACEDMO C=CCC[C@@H](O)C[N@H+](C)C1(CO)CC1 671727539 486753953 /nfs/dbraw/zinc/75/39/53/486753953.db2.gz AITHIVCSNHOTOX-SNVBAGLBSA-N 1 1 199.294 0.770 20 30 ACEDMO CC#CC[N@H+](C)C[C@@H](C)OC 671737085 486755532 /nfs/dbraw/zinc/75/55/32/486755532.db2.gz VDWKJDTVBQTECJ-SECBINFHSA-N 1 1 155.241 0.976 20 30 ACEDMO CC#CC[N@H+](C)C[C@H](C)OC 671737086 486755979 /nfs/dbraw/zinc/75/59/79/486755979.db2.gz VDWKJDTVBQTECJ-VIFPVBQESA-N 1 1 155.241 0.976 20 30 ACEDMO COCC#CC[N@@H+](C)C[C@@H](C)OC 671737428 486756231 /nfs/dbraw/zinc/75/62/31/486756231.db2.gz WYYJVGPUUFEVOI-SNVBAGLBSA-N 1 1 185.267 0.603 20 30 ACEDMO COCC#CC[N@@H+](C)C[C@H](C)OC 671737427 486756443 /nfs/dbraw/zinc/75/64/43/486756443.db2.gz WYYJVGPUUFEVOI-JTQLQIEISA-N 1 1 185.267 0.603 20 30 ACEDMO C[NH2+][C@@H]1C(F)=CC=C[C@@H]1C(=O)NO 671997246 486760256 /nfs/dbraw/zinc/76/02/56/486760256.db2.gz QYCSJWMNWKOBHR-FSPLSTOPSA-N 1 1 186.186 0.119 20 30 ACEDMO C[NH2+][C@H]1C(F)=CC=C[C@@H]1C(=O)NO 671997245 486760283 /nfs/dbraw/zinc/76/02/83/486760283.db2.gz QYCSJWMNWKOBHR-CAHLUQPWSA-N 1 1 186.186 0.119 20 30 ACEDMO C[NH2+][C@H]1C(F)=CC=C[C@H]1C(=O)NO 671997247 486760492 /nfs/dbraw/zinc/76/04/92/486760492.db2.gz QYCSJWMNWKOBHR-IYSWYEEDSA-N 1 1 186.186 0.119 20 30 ACEDMO C[NH2+][C@@H]1C(F)=CC=C[C@H]1C(=O)NO 671997248 486760740 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/nfs/dbraw/zinc/20/10/75/583201075.db2.gz JYKJRQIHIWHGAT-MRVPVSSYSA-N 1 1 169.224 0.810 20 30 ACEDMO C#CC[N@@H+](C)C[C@@H](O)c1ccccn1 851977563 583201164 /nfs/dbraw/zinc/20/11/64/583201164.db2.gz DAZZFBPSZWECRL-LLVKDONJSA-N 1 1 190.246 0.680 20 30 ACEDMO C#CC[N@H+](C)C[C@@H](O)c1ccccn1 851977563 583201167 /nfs/dbraw/zinc/20/11/67/583201167.db2.gz DAZZFBPSZWECRL-LLVKDONJSA-N 1 1 190.246 0.680 20 30 ACEDMO C#CC[N@@H+](C)C[C@H](O)c1ccccn1 851977564 583201230 /nfs/dbraw/zinc/20/12/30/583201230.db2.gz DAZZFBPSZWECRL-NSHDSACASA-N 1 1 190.246 0.680 20 30 ACEDMO C#CC[N@H+](C)C[C@H](O)c1ccccn1 851977564 583201235 /nfs/dbraw/zinc/20/12/35/583201235.db2.gz DAZZFBPSZWECRL-NSHDSACASA-N 1 1 190.246 0.680 20 30 ACEDMO C#CCOCC[N@@H+]1CCC[C@@H]1CCO 851956850 583201271 /nfs/dbraw/zinc/20/12/71/583201271.db2.gz JLLGOIPPQJCMTE-LLVKDONJSA-N 1 1 197.278 0.483 20 30 ACEDMO C#CCOCC[N@@H+]1CC[C@](O)(CC)C1 851956915 583201334 /nfs/dbraw/zinc/20/13/34/583201334.db2.gz GTPNXPVVMQAVAA-LLVKDONJSA-N 1 1 197.278 0.483 20 30 ACEDMO C#CCOCC[N@H+]1CC[C@H](O)[C@H](C)C1 851956907 583201347 /nfs/dbraw/zinc/20/13/47/583201347.db2.gz KHSUSWLTTKWNDD-MNOVXSKESA-N 1 1 197.278 0.339 20 30 ACEDMO C#CCOCC[N@@H+]1CC[C@@](O)(CC)C1 851956916 583201399 /nfs/dbraw/zinc/20/13/99/583201399.db2.gz GTPNXPVVMQAVAA-NSHDSACASA-N 1 1 197.278 0.483 20 30 ACEDMO C#CCOCC[N@H+]1CC[C@@H](O)[C@@H](C)C1 851956909 583201456 /nfs/dbraw/zinc/20/14/56/583201456.db2.gz KHSUSWLTTKWNDD-WDEREUQCSA-N 1 1 197.278 0.339 20 30 ACEDMO C#CCOCC[N@H+](CCO)C1CCC1 851970977 583201463 /nfs/dbraw/zinc/20/14/63/583201463.db2.gz MNIHSHDARQYPST-UHFFFAOYSA-N 1 1 197.278 0.483 20 30 ACEDMO C#CCOCC[N@H+]1CC[C@@H](O)[C@H](C)C1 851956906 583201472 /nfs/dbraw/zinc/20/14/72/583201472.db2.gz KHSUSWLTTKWNDD-GHMZBOCLSA-N 1 1 197.278 0.339 20 30 ACEDMO C=CC[N@H+](C)C[C@@H]1CCC(=O)O1 851954303 583201501 /nfs/dbraw/zinc/20/15/01/583201501.db2.gz JYKJRQIHIWHGAT-QMMMGPOBSA-N 1 1 169.224 0.810 20 30 ACEDMO C#CCOCC[N@@H+]1CCC[C@H]1CCO 851956851 583201559 /nfs/dbraw/zinc/20/15/59/583201559.db2.gz JLLGOIPPQJCMTE-NSHDSACASA-N 1 1 197.278 0.483 20 30 ACEDMO C#CCOCC[N@H+](C)C(C)(C)C#C 851987924 583201990 /nfs/dbraw/zinc/20/19/90/583201990.db2.gz ZPUMUKCRLFELBC-UHFFFAOYSA-N 1 1 179.263 0.980 20 30 ACEDMO C#CCOCC[N@H+](C)[C@@H](C)C#C 851990242 583202217 /nfs/dbraw/zinc/20/22/17/583202217.db2.gz PWHUXASJZIAUOV-JTQLQIEISA-N 1 1 165.236 0.590 20 30 ACEDMO C#C[C@@H](C)[N@@H+](C)CCc1c[nH]nn1 851990276 583202234 /nfs/dbraw/zinc/20/22/34/583202234.db2.gz QJFQCRPMBQGANM-MRVPVSSYSA-N 1 1 178.239 0.301 20 30 ACEDMO C#C[C@@H](C)[N@H+](C)CCc1cn[nH]n1 851990276 583202237 /nfs/dbraw/zinc/20/22/37/583202237.db2.gz QJFQCRPMBQGANM-MRVPVSSYSA-N 1 1 178.239 0.301 20 30 ACEDMO C#C[C@@H](C)[N@@H+](C)CCc1cn[nH]n1 851990276 583202239 /nfs/dbraw/zinc/20/22/39/583202239.db2.gz QJFQCRPMBQGANM-MRVPVSSYSA-N 1 1 178.239 0.301 20 30 ACEDMO C#CCNC(=O)C[N@H+](C)CCC 110364474 583202396 /nfs/dbraw/zinc/20/23/96/583202396.db2.gz VGTBNLDBHBPNTA-UHFFFAOYSA-N 1 1 168.240 0.078 20 30 ACEDMO C#C[C@H](C)[N@@H+](C)CCc1c[nH]nn1 851990290 583202498 /nfs/dbraw/zinc/20/24/98/583202498.db2.gz QJFQCRPMBQGANM-QMMMGPOBSA-N 1 1 178.239 0.301 20 30 ACEDMO C#C[C@H](C)[N@H+](C)CCc1cn[nH]n1 851990290 583202500 /nfs/dbraw/zinc/20/25/00/583202500.db2.gz QJFQCRPMBQGANM-QMMMGPOBSA-N 1 1 178.239 0.301 20 30 ACEDMO C#C[C@H](C)[N@@H+](C)CCc1cn[nH]n1 851990290 583202504 /nfs/dbraw/zinc/20/25/04/583202504.db2.gz QJFQCRPMBQGANM-QMMMGPOBSA-N 1 1 178.239 0.301 20 30 ACEDMO C#CCOCC[N@H+]1C[C@H](O)C(C)(C)C1 851996782 583202574 /nfs/dbraw/zinc/20/25/74/583202574.db2.gz CAQFSUSRUGMHIL-JTQLQIEISA-N 1 1 197.278 0.339 20 30 ACEDMO C#C[C@H](C)[N@@H+](C)C[C@@H]1CNC(=O)C1 851990947 583202610 /nfs/dbraw/zinc/20/26/10/583202610.db2.gz ZYOQEUDGPNZNGI-IUCAKERBSA-N 1 1 180.251 0.076 20 30 ACEDMO C#C[C@H](C)[N@@H+](C)C[C@H]1CNC(=O)C1 851990946 583202639 /nfs/dbraw/zinc/20/26/39/583202639.db2.gz ZYOQEUDGPNZNGI-DTWKUNHWSA-N 1 1 180.251 0.076 20 30 ACEDMO C#CCOCC[N@H+](CCO)[C@@H](C)CC 852048778 583202717 /nfs/dbraw/zinc/20/27/17/583202717.db2.gz AHFUURCNTRJFEW-NSHDSACASA-N 1 1 199.294 0.729 20 30 ACEDMO C#C[C@@H](C)[N@@H+](C)C[C@@H]1CNC(=O)C1 851990945 583202770 /nfs/dbraw/zinc/20/27/70/583202770.db2.gz ZYOQEUDGPNZNGI-BDAKNGLRSA-N 1 1 180.251 0.076 20 30 ACEDMO C#CCOCC[N@H+](C)[C@H](C)C#C 851990257 583202785 /nfs/dbraw/zinc/20/27/85/583202785.db2.gz PWHUXASJZIAUOV-SNVBAGLBSA-N 1 1 165.236 0.590 20 30 ACEDMO C#CCOCC[NH+]1CC(O)(C(C)C)C1 851991174 583202838 /nfs/dbraw/zinc/20/28/38/583202838.db2.gz HEHIGVJTMLPKIV-UHFFFAOYSA-N 1 1 197.278 0.339 20 30 ACEDMO C#CCOCC[N@H+]1C[C@@H](O)C(C)(C)C1 851996783 583202897 /nfs/dbraw/zinc/20/28/97/583202897.db2.gz CAQFSUSRUGMHIL-SNVBAGLBSA-N 1 1 197.278 0.339 20 30 ACEDMO C#C[C@@H](C)[N@@H+](C)C[C@H]1CNC(=O)C1 851990948 583203188 /nfs/dbraw/zinc/20/31/88/583203188.db2.gz ZYOQEUDGPNZNGI-RKDXNWHRSA-N 1 1 180.251 0.076 20 30 ACEDMO C#CCOCC[N@H+](CC)C[C@@H](C)OC 852073459 583204343 /nfs/dbraw/zinc/20/43/43/583204343.db2.gz SIMCJGCRNHJCBK-LLVKDONJSA-N 1 1 199.294 0.993 20 30 ACEDMO C#CCOCC[N@H+](C)C1(CO)CC1 852043650 583203498 /nfs/dbraw/zinc/20/34/98/583203498.db2.gz GBEBDZWIORWNQG-UHFFFAOYSA-N 1 1 183.251 0.093 20 30 ACEDMO C#CCNC(=O)C[N@H+](CC)CCC 110363627 583203639 /nfs/dbraw/zinc/20/36/39/583203639.db2.gz HXRDWOMHKHFBAD-UHFFFAOYSA-N 1 1 182.267 0.468 20 30 ACEDMO C#CCOCC[N@H+](CC)C[C@H](C)OC 852073460 583203772 /nfs/dbraw/zinc/20/37/72/583203772.db2.gz SIMCJGCRNHJCBK-NSHDSACASA-N 1 1 199.294 0.993 20 30 ACEDMO C#CCOCC[N@H+](CC)[C@H](C)CO 852076600 583203830 /nfs/dbraw/zinc/20/38/30/583203830.db2.gz TVBKQOZEJNSHHQ-SNVBAGLBSA-N 1 1 185.267 0.339 20 30 ACEDMO C#CCOCC[N@H+](C)C1(CO)CCC1 852078748 583204014 /nfs/dbraw/zinc/20/40/14/583204014.db2.gz UMNSCQJMQLHFDJ-UHFFFAOYSA-N 1 1 197.278 0.483 20 30 ACEDMO C#CCOCC[N@H+](CCO)[C@H](C)CC 852048777 583204095 /nfs/dbraw/zinc/20/40/95/583204095.db2.gz AHFUURCNTRJFEW-LLVKDONJSA-N 1 1 199.294 0.729 20 30 ACEDMO C#C[C@](C)(CC)[NH2+]CCc1c[nH]nn1 852104028 583204546 /nfs/dbraw/zinc/20/45/46/583204546.db2.gz YUFCYDPRECBKDO-SNVBAGLBSA-N 1 1 192.266 0.739 20 30 ACEDMO C#CCOCC[N@H+](C)[C@@H](CC)CO 852097127 583204597 /nfs/dbraw/zinc/20/45/97/583204597.db2.gz LURKCODRUCKKIY-JTQLQIEISA-N 1 1 185.267 0.339 20 30 ACEDMO C#C[C@@](C)(CC)[NH2+]CCc1c[nH]nn1 852104027 583204606 /nfs/dbraw/zinc/20/46/06/583204606.db2.gz YUFCYDPRECBKDO-JTQLQIEISA-N 1 1 192.266 0.739 20 30 ACEDMO C#CCOCC[N@H+](CC)[C@@H](C)CO 852095980 583204653 /nfs/dbraw/zinc/20/46/53/583204653.db2.gz TVBKQOZEJNSHHQ-JTQLQIEISA-N 1 1 185.267 0.339 20 30 ACEDMO C#CCOCC[N@H+](C(C)C)C1COC1 852097431 583204680 /nfs/dbraw/zinc/20/46/80/583204680.db2.gz VQCATWSFIYBHHC-UHFFFAOYSA-N 1 1 197.278 0.745 20 30 ACEDMO C#CCOCC[N@@H+]1CC[C@@H](F)C1 852112744 583204753 /nfs/dbraw/zinc/20/47/53/583204753.db2.gz SLIFNDMBKTVSJD-SECBINFHSA-N 1 1 171.215 0.680 20 30 ACEDMO CC#CC[N@@H+](C)C[C@H]1CCC(=O)O1 852094896 583205107 /nfs/dbraw/zinc/20/51/07/583205107.db2.gz PZRXSUYUJHKVAC-SECBINFHSA-N 1 1 181.235 0.647 20 30 ACEDMO C#CCOCC[N@H+](C)[C@H](CC)CO 852097128 583205243 /nfs/dbraw/zinc/20/52/43/583205243.db2.gz LURKCODRUCKKIY-SNVBAGLBSA-N 1 1 185.267 0.339 20 30 ACEDMO C#CCOCC[N@@H+]1CCC[C@H](O)CC1 852094640 583205278 /nfs/dbraw/zinc/20/52/78/583205278.db2.gz MRPPYACBYQKOAN-NSHDSACASA-N 1 1 197.278 0.483 20 30 ACEDMO CC#CC[N@@H+](C)C[C@@H]1CCC(=O)O1 852094897 583205292 /nfs/dbraw/zinc/20/52/92/583205292.db2.gz PZRXSUYUJHKVAC-VIFPVBQESA-N 1 1 181.235 0.647 20 30 ACEDMO C#CCOCC[N@H+](C[C@H](C)O)C1CC1 852219157 583205627 /nfs/dbraw/zinc/20/56/27/583205627.db2.gz QDOVBWAOUJXINY-JTQLQIEISA-N 1 1 197.278 0.481 20 30 ACEDMO C#CCOCC[N@H+](C)[C@H](C)CCO 852213788 583205916 /nfs/dbraw/zinc/20/59/16/583205916.db2.gz OZAMDRFJIJKOQZ-SNVBAGLBSA-N 1 1 185.267 0.339 20 30 ACEDMO C#CC[N@H+](CCOCCO)C1CCC1 852290775 583206177 /nfs/dbraw/zinc/20/61/77/583206177.db2.gz DZTDCCRUOJBOLX-UHFFFAOYSA-N 1 1 197.278 0.483 20 30 ACEDMO C#CCOCC[N@H+](C)[C@@H](C)CCO 852213787 583206350 /nfs/dbraw/zinc/20/63/50/583206350.db2.gz OZAMDRFJIJKOQZ-JTQLQIEISA-N 1 1 185.267 0.339 20 30 ACEDMO C#CCOCC[N@H+](C[C@@H](C)O)C1CC1 852219158 583206504 /nfs/dbraw/zinc/20/65/04/583206504.db2.gz QDOVBWAOUJXINY-SNVBAGLBSA-N 1 1 197.278 0.481 20 30 ACEDMO C#CCCC[N@H+](C)C[C@@H]1COCCO1 852495610 583206833 /nfs/dbraw/zinc/20/68/33/583206833.db2.gz LMEPNTYTOXLRBZ-LLVKDONJSA-N 1 1 197.278 0.747 20 30 ACEDMO C#CCCC[N@H+](C)C[C@H]1COCCO1 852495611 583207118 /nfs/dbraw/zinc/20/71/18/583207118.db2.gz LMEPNTYTOXLRBZ-NSHDSACASA-N 1 1 197.278 0.747 20 30 ACEDMO C#CC[N@@H+]1CC[C@H](N2CCOC2=O)C1 852430983 583207202 /nfs/dbraw/zinc/20/72/02/583207202.db2.gz OLVTZDGJNKBYIA-VIFPVBQESA-N 1 1 194.234 0.146 20 30 ACEDMO C=CC[N@H+]1CC[C@H](N2CCOC2=O)C1 852431171 583207312 /nfs/dbraw/zinc/20/73/12/583207312.db2.gz QKAYSPLYBUHZRF-VIFPVBQESA-N 1 1 196.250 0.699 20 30 ACEDMO C=CC[N@H+]1CC[C@@H](N2CCOC2=O)C1 852431169 583207707 /nfs/dbraw/zinc/20/77/07/583207707.db2.gz QKAYSPLYBUHZRF-SECBINFHSA-N 1 1 196.250 0.699 20 30 ACEDMO C#CCC[N@H+](C)C[C@H]1COCCO1 852497036 583207741 /nfs/dbraw/zinc/20/77/41/583207741.db2.gz UWNILIGKBZHBCI-JTQLQIEISA-N 1 1 183.251 0.357 20 30 ACEDMO C#CC[N@@H+]1CC[C@@H](N2CCOC2=O)C1 852430981 583207829 /nfs/dbraw/zinc/20/78/29/583207829.db2.gz OLVTZDGJNKBYIA-SECBINFHSA-N 1 1 194.234 0.146 20 30 ACEDMO C#CCC[N@H+](C)C[C@@H]1COCCO1 852497040 583207931 /nfs/dbraw/zinc/20/79/31/583207931.db2.gz UWNILIGKBZHBCI-SNVBAGLBSA-N 1 1 183.251 0.357 20 30 ACEDMO C#CCC[N@@H+]1CCC[C@@H]1[C@@H](C)O 852559416 583208241 /nfs/dbraw/zinc/20/82/41/583208241.db2.gz QUSOLKIDDKLALH-NXEZZACHSA-N 1 1 167.252 0.855 20 30 ACEDMO C#CCOCC[N@@H+]1CCC[C@@H]1[C@H](C)O 852558781 583208652 /nfs/dbraw/zinc/20/86/52/583208652.db2.gz MRVABIYMDGDPOU-WDEREUQCSA-N 1 1 197.278 0.481 20 30 ACEDMO C#CCC[N@@H+]1CCC[C@@H]1[C@H](C)O 852559417 583209152 /nfs/dbraw/zinc/20/91/52/583209152.db2.gz QUSOLKIDDKLALH-VHSXEESVSA-N 1 1 167.252 0.855 20 30 ACEDMO C#CCOCC[N@@H+]1CCC[C@@H]1[C@@H](C)O 852558780 583209168 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698085825 /nfs/dbraw/zinc/08/58/25/698085825.db2.gz MIEMMOZPHDFZNN-SNVBAGLBSA-N 1 1 194.278 0.420 20 30 ACEDMO C[C@@H](CO)NN=C1CCC[N@@H+](C)CC1 758119305 698087052 /nfs/dbraw/zinc/08/70/52/698087052.db2.gz WQCWFQRQNFGNBR-VIFPVBQESA-N 1 1 199.298 0.429 20 30 ACEDMO C[C@H](CO)NN=C1CCC[N@@H+](C)CC1 758119303 698087163 /nfs/dbraw/zinc/08/71/63/698087163.db2.gz WQCWFQRQNFGNBR-SECBINFHSA-N 1 1 199.298 0.429 20 30 ACEDMO C#CCC[N@H+]1CCn2nc(C)nc2C1 760843553 698088025 /nfs/dbraw/zinc/08/80/25/698088025.db2.gz LXQVZVYGVFFIIQ-UHFFFAOYSA-N 1 1 190.250 0.425 20 30 ACEDMO C#CCC[N@@H+]1CCn2nc(C)nc2C1 760843553 698088027 /nfs/dbraw/zinc/08/80/27/698088027.db2.gz LXQVZVYGVFFIIQ-UHFFFAOYSA-N 1 1 190.250 0.425 20 30 ACEDMO C#CCC[N@H+]1CC[C@](F)(C(=O)OC)C1 760843975 698088128 /nfs/dbraw/zinc/08/81/28/698088128.db2.gz RTAJLFGEGYTLET-SNVBAGLBSA-N 1 1 199.225 0.597 20 30 ACEDMO C#CCC[N@@H+]1CC[C@](F)(C(=O)OC)C1 760843975 698088133 /nfs/dbraw/zinc/08/81/33/698088133.db2.gz RTAJLFGEGYTLET-SNVBAGLBSA-N 1 1 199.225 0.597 20 30 ACEDMO C#CCC[N@@H+]1CCC[C@@H](CC(N)=O)C1 760844920 698088156 /nfs/dbraw/zinc/08/81/56/698088156.db2.gz WJXQNGOTCKPGOT-JTQLQIEISA-N 1 1 194.278 0.597 20 30 ACEDMO C#CCC[N@H+]1CC[C@@](F)(C(=O)OC)C1 760843964 698088228 /nfs/dbraw/zinc/08/82/28/698088228.db2.gz RTAJLFGEGYTLET-JTQLQIEISA-N 1 1 199.225 0.597 20 30 ACEDMO C#CCC[N@@H+]1CC[C@@](F)(C(=O)OC)C1 760843964 698088231 /nfs/dbraw/zinc/08/82/31/698088231.db2.gz RTAJLFGEGYTLET-JTQLQIEISA-N 1 1 199.225 0.597 20 30 ACEDMO C#CCC[N@@H+]1CCC[C@H](CC(N)=O)C1 760844922 698088646 /nfs/dbraw/zinc/08/86/46/698088646.db2.gz WJXQNGOTCKPGOT-SNVBAGLBSA-N 1 1 194.278 0.597 20 30 ACEDMO COCCON=C1CC[N@H+]2CCC[C@H]12 765582151 698089744 /nfs/dbraw/zinc/08/97/44/698089744.db2.gz VMXVDTNADNHJKK-SNVBAGLBSA-N 1 1 198.266 0.874 20 30 ACEDMO C[C@H](CO)NN=C1CC[N@H+]2CCC[C@H]12 765579623 698089879 /nfs/dbraw/zinc/08/98/79/698089879.db2.gz CJJVTIPTBXSTHS-PSASIEDQSA-N 1 1 197.282 0.181 20 30 ACEDMO C[C@H](CO)NN=C1CC[N@H+]2CCC[C@@H]12 765579639 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191.278 0.916 20 30 ACEDMO CC#CC(=O)N1CC[N@H+](C)[C@@H](C)[C@H]1C 801182223 630932758 /nfs/dbraw/zinc/93/27/58/630932758.db2.gz IKYQKEMSFFQEOD-VHSXEESVSA-N 1 1 194.278 0.561 20 30 ACEDMO CC#CC(=O)N1CC[N@@H+](C)[C@@H](C)[C@H]1C 801182223 630932761 /nfs/dbraw/zinc/93/27/61/630932761.db2.gz IKYQKEMSFFQEOD-VHSXEESVSA-N 1 1 194.278 0.561 20 30 ACEDMO CC#CC(=O)NCC1=CC[N@@H+](C)CC1 801182599 630932737 /nfs/dbraw/zinc/93/27/37/630932737.db2.gz PMJPCDPMQKFVLZ-UHFFFAOYSA-N 1 1 192.262 0.388 20 30 ACEDMO CC#CC(=O)N1CC[N@H+](C)[C@H](C)[C@@H]1C 801182224 630932794 /nfs/dbraw/zinc/93/27/94/630932794.db2.gz IKYQKEMSFFQEOD-ZJUUUORDSA-N 1 1 194.278 0.561 20 30 ACEDMO CC#CC(=O)N1CC[N@@H+](C)[C@H](C)[C@@H]1C 801182224 630932798 /nfs/dbraw/zinc/93/27/98/630932798.db2.gz IKYQKEMSFFQEOD-ZJUUUORDSA-N 1 1 194.278 0.561 20 30 ACEDMO C[C@@H]1[C@H](C(=O)NCCC#N)CC[N@H+]1C 843868331 630950807 /nfs/dbraw/zinc/95/08/07/630950807.db2.gz BIZXZASFZGCSRU-RKDXNWHRSA-N 1 1 195.266 0.356 20 30 ACEDMO 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