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/nfs/dbraw/zinc/42/74/52/757427452.db2.gz SVOMWCUSDZGLSS-NEPJUHHUSA-N 1 1 195.306 1.493 20 30 ADEDMO C#CCC[N@@H+]1CCC[C@@H](C)[C@@H]1CCO 697226381 757428425 /nfs/dbraw/zinc/42/84/25/757428425.db2.gz FOXAMIIQFSHLMG-NEPJUHHUSA-N 1 1 195.306 1.493 20 30 ADEDMO C#CCC[N@@H+]1CCC[C@H](C)[C@@H]1CCO 697226528 757431158 /nfs/dbraw/zinc/43/11/58/757431158.db2.gz FOXAMIIQFSHLMG-RYUDHWBXSA-N 1 1 195.306 1.493 20 30 ADEDMO C#CC[N@@H+]1CCCC[C@@H]1[C@@H](C)CO 696782696 757431990 /nfs/dbraw/zinc/43/19/90/757431990.db2.gz ZCKCSUWMYWLOOB-WDEREUQCSA-N 1 1 181.279 1.103 20 30 ADEDMO C#CCC[N@H+](CC)Cc1ccccn1 87332629 572415342 /nfs/dbraw/zinc/41/53/42/572415342.db2.gz JMICQQALXZLDON-UHFFFAOYSA-N 1 1 188.274 1.927 20 30 ADEDMO C[C@H](C#N)OCC[N@H+]1CC[C@@H]2C[C@@H]2C1 699144183 757460164 /nfs/dbraw/zinc/46/01/64/757460164.db2.gz KJIOWPSVMPDMRD-GMTAPVOTSA-N 1 1 194.278 1.257 20 30 ADEDMO C#CCCC[N@H+]1CC[C@H]2C[C@H]2C1 699165717 757460386 /nfs/dbraw/zinc/46/03/86/757460386.db2.gz RMOOOVGLIKTBJX-QWRGUYRKSA-N 1 1 163.264 1.742 20 30 ADEDMO C[C@H](C#N)OCC[N@H+]1CC[C@H]2C[C@H]2C1 699144190 757460554 /nfs/dbraw/zinc/46/05/54/757460554.db2.gz KJIOWPSVMPDMRD-VWYCJHECSA-N 1 1 194.278 1.257 20 30 ADEDMO C#CCCC[N@H+]1CC[C@@H]2C[C@@H]2C1 699165714 757461297 /nfs/dbraw/zinc/46/12/97/757461297.db2.gz RMOOOVGLIKTBJX-GHMZBOCLSA-N 1 1 163.264 1.742 20 30 ADEDMO C#CCC[N@H+]1CC[C@H]2C[C@H]2C1 699157887 757461361 /nfs/dbraw/zinc/46/13/61/757461361.db2.gz DMFODORFLIJZRG-UWVGGRQHSA-N 1 1 149.237 1.352 20 30 ADEDMO C#CCC[N@H+]1CC[C@@H]2C[C@@H]2C1 699157886 757462645 /nfs/dbraw/zinc/46/26/45/757462645.db2.gz DMFODORFLIJZRG-NXEZZACHSA-N 1 1 149.237 1.352 20 30 ADEDMO C#CCC[N@@H+](C)[C@H](C)CC#N 63095695 572528728 /nfs/dbraw/zinc/52/87/28/572528728.db2.gz VPESUCUABSWUMB-SECBINFHSA-N 1 1 150.225 1.244 20 30 ADEDMO C#CCC[N@H+](C)[C@H](C)CC#N 63095695 572528729 /nfs/dbraw/zinc/52/87/29/572528729.db2.gz VPESUCUABSWUMB-SECBINFHSA-N 1 1 150.225 1.244 20 30 ADEDMO C#CC[N@@H+](C)CCC=C(C)C 851978888 757502807 /nfs/dbraw/zinc/50/28/07/757502807.db2.gz SUVSMGRDANVQPZ-UHFFFAOYSA-N 1 1 151.253 1.908 20 30 ADEDMO C#CC[N@H+](C)Cc1ccc2c[nH]nc2c1 851978760 757502984 /nfs/dbraw/zinc/50/29/84/757502984.db2.gz RKLAXTVJKKKLIV-UHFFFAOYSA-N 1 1 199.257 1.628 20 30 ADEDMO C#CC[N@H+](C)CC(CC)CC 851978758 757503122 /nfs/dbraw/zinc/50/31/22/757503122.db2.gz RKCKCOOLSDBFTB-UHFFFAOYSA-N 1 1 153.269 1.988 20 30 ADEDMO C=C(C)CC[N@H+]1C[C@@H]2C[C@]2(CO)C1 308329001 573253718 /nfs/dbraw/zinc/25/37/18/573253718.db2.gz JCNABUQNMXCACG-WDEREUQCSA-N 1 1 181.279 1.267 20 30 ADEDMO C#CCC[N@@H+]1CC[C@@H](C(F)(F)F)C1 306403345 572662518 /nfs/dbraw/zinc/66/25/18/572662518.db2.gz SFLFISDVBUOAHT-MRVPVSSYSA-N 1 1 191.196 1.894 20 30 ADEDMO C=C(Cl)C[N@@H+]1C[C@@H](C)[C@@H](O)C1 306446878 572662533 /nfs/dbraw/zinc/66/25/33/572662533.db2.gz STODDMDCAXJGIG-SVRRBLITSA-N 1 1 175.659 1.052 20 30 ADEDMO C#C[C@@H](C)[N@H+](C)C/C=C/Cl 307651064 572679017 /nfs/dbraw/zinc/67/90/17/572679017.db2.gz RHNXYVHFKCDPPO-HQZHTGGTSA-N 1 1 157.644 1.692 20 30 ADEDMO C#C[C@@H](C)[N@@H+](C)C/C=C/Cl 307651064 572679019 /nfs/dbraw/zinc/67/90/19/572679019.db2.gz RHNXYVHFKCDPPO-HQZHTGGTSA-N 1 1 157.644 1.692 20 30 ADEDMO C#CCCC[N@@H+]1CCO[C@H](C)[C@@H]1C 306526845 572679134 /nfs/dbraw/zinc/67/91/34/572679134.db2.gz VUEUIUHTTAGVCA-WDEREUQCSA-N 1 1 181.279 1.509 20 30 ADEDMO C=CC[N@H+]1CCC[C@@H]1C1OCCO1 885432686 757523286 /nfs/dbraw/zinc/52/32/86/757523286.db2.gz WGYFSTZXIITGBV-SECBINFHSA-N 1 1 183.251 1.010 20 30 ADEDMO C=CC[N@H+]1CCC[C@H]1C1OCCO1 885432687 757527891 /nfs/dbraw/zinc/52/78/91/757527891.db2.gz WGYFSTZXIITGBV-VIFPVBQESA-N 1 1 183.251 1.010 20 30 ADEDMO C=C(C)C[N@H+]1CCC[C@@H]1C1OCCO1 885863834 757559553 /nfs/dbraw/zinc/55/95/53/757559553.db2.gz GFKJBGYAVKPUOX-SNVBAGLBSA-N 1 1 197.278 1.400 20 30 ADEDMO C=C(C)C[N@H+]1CCC[C@H]1C1OCCO1 885863833 757559818 /nfs/dbraw/zinc/55/98/18/757559818.db2.gz GFKJBGYAVKPUOX-JTQLQIEISA-N 1 1 197.278 1.400 20 30 ADEDMO C=CCC[N@@H+]1CC[C@H](NC(C)=O)[C@H]1C 1088437974 757573976 /nfs/dbraw/zinc/57/39/76/757573976.db2.gz DHEGJSRMLSVULA-KOLCDFICSA-N 1 1 196.294 1.161 20 30 ADEDMO C=C(C)C[N@@H+]1CC[C@H](NC(C)=O)[C@H]1C 1088436523 757575049 /nfs/dbraw/zinc/57/50/49/757575049.db2.gz RHEZKEPACQPFEF-KOLCDFICSA-N 1 1 196.294 1.161 20 30 ADEDMO C=CC[N@@H+]1CC[C@H](NC(=O)CC)[C@H]1C 1088435687 757577456 /nfs/dbraw/zinc/57/74/56/757577456.db2.gz MCBGNWCGYPTUPE-ZJUUUORDSA-N 1 1 196.294 1.161 20 30 ADEDMO C=C(C)C[NH+]1CCN(C(=O)CC)CC1 1099545121 757577762 /nfs/dbraw/zinc/57/77/62/757577762.db2.gz FBMZFIJLNWELBW-UHFFFAOYSA-N 1 1 196.294 1.117 20 30 ADEDMO C=CC[N@@H+]1CC[C@H](NC(C)=O)[C@H]1CC 1087478589 757578958 /nfs/dbraw/zinc/57/89/58/757578958.db2.gz YOMYRQYAJMHJSW-WDEREUQCSA-N 1 1 196.294 1.161 20 30 ADEDMO C#CC[N@H+](CCCOCC)CC1CC1 1116369975 757581476 /nfs/dbraw/zinc/58/14/76/757581476.db2.gz YPFCIJRQAYAIMW-UHFFFAOYSA-N 1 1 195.306 1.758 20 30 ADEDMO C#CC[N@H+](CCOCC)CC1CC1 1116366418 757584029 /nfs/dbraw/zinc/58/40/29/757584029.db2.gz NWHPPBGUURYUHK-UHFFFAOYSA-N 1 1 181.279 1.368 20 30 ADEDMO C#CC[N@@H+]1CCCC[C@H]1COC 306905989 572830418 /nfs/dbraw/zinc/83/04/18/572830418.db2.gz YCKAHDMOSPFQLM-JTQLQIEISA-N 1 1 167.252 1.121 20 30 ADEDMO C#CC[N@H+](CC(C)C)CC1CC1 1116369537 757588740 /nfs/dbraw/zinc/58/87/40/757588740.db2.gz OIPSXBKBNKGEPH-UHFFFAOYSA-N 1 1 165.280 1.988 20 30 ADEDMO C#CCOCC[N@H+](C)CC/C=C\CC 1116610601 757605999 /nfs/dbraw/zinc/60/59/99/757605999.db2.gz XSVCWJHWNWDHPW-SREVYHEPSA-N 1 1 195.306 1.924 20 30 ADEDMO C#CCOCC[N@H+](C)CC/C=C/CC 1116610602 757610214 /nfs/dbraw/zinc/61/02/14/757610214.db2.gz XSVCWJHWNWDHPW-VOTSOKGWSA-N 1 1 195.306 1.924 20 30 ADEDMO COCC#CC[N@H+]1CC2CCC1CC2 1116464054 757611536 /nfs/dbraw/zinc/61/15/36/757611536.db2.gz VBYBLDAXACGVAM-UHFFFAOYSA-N 1 1 193.290 1.511 20 30 ADEDMO C=CC[N@@H+]1CCC[C@@H]1CC(=O)OCC 1116693015 757614082 /nfs/dbraw/zinc/61/40/82/757614082.db2.gz WOEOQMWMYKBWFC-SNVBAGLBSA-N 1 1 197.278 1.590 20 30 ADEDMO C#CC[N@H+](CCC(=O)CC)CC1CC1 1116774920 757619819 /nfs/dbraw/zinc/61/98/19/757619819.db2.gz ZJTMAIUWRLZALP-UHFFFAOYSA-N 1 1 193.290 1.701 20 30 ADEDMO C=CC[N@@H+]1CCC[C@H]1CC(=O)OCC 1116693014 757623102 /nfs/dbraw/zinc/62/31/02/757623102.db2.gz WOEOQMWMYKBWFC-JTQLQIEISA-N 1 1 197.278 1.590 20 30 ADEDMO N#CCC[NH2+]Cc1cccn1C1CC1 1117744852 757631461 /nfs/dbraw/zinc/63/14/61/757631461.db2.gz YWIRKIBJJBEDDV-UHFFFAOYSA-N 1 1 189.262 1.826 20 30 ADEDMO C#CC(C)(C)[N@@H+](C)CC[C@H]1CCOC1 1117758531 757641316 /nfs/dbraw/zinc/64/13/16/757641316.db2.gz POACJBSIHNSWQH-NSHDSACASA-N 1 1 195.306 1.757 20 30 ADEDMO C#CC(C)(C)[N@@H+](C)CC[C@@H]1CCOC1 1117758530 757647933 /nfs/dbraw/zinc/64/79/33/757647933.db2.gz POACJBSIHNSWQH-LLVKDONJSA-N 1 1 195.306 1.757 20 30 ADEDMO C#CC[N@@H+]1CC[C@@H](C)C[C@H]1C 51734486 572979250 /nfs/dbraw/zinc/97/92/50/572979250.db2.gz WEUYEKZSHPPWHI-NXEZZACHSA-N 1 1 151.253 1.740 20 30 ADEDMO C#C[C@@H](C)[N@@H+](C)C[C@@H](O)C(C)(C)C 308217818 572998656 /nfs/dbraw/zinc/99/86/56/572998656.db2.gz AVPSEJLEBMLRMA-NXEZZACHSA-N 1 1 183.295 1.347 20 30 ADEDMO C=C[C@@H](COC)[NH2+]Cc1nc(C)c[nH]1 1118481742 757692161 /nfs/dbraw/zinc/69/21/61/757692161.db2.gz LIUNFYKWMRMALS-VIFPVBQESA-N 1 1 195.266 1.009 20 30 ADEDMO C=C[C@H](COC)[NH2+]Cc1nc(C)c[nH]1 1118481741 757695108 /nfs/dbraw/zinc/69/51/08/757695108.db2.gz LIUNFYKWMRMALS-SECBINFHSA-N 1 1 195.266 1.009 20 30 ADEDMO C=C(C)C[N@H+](C)CN1C(=O)CC1(C)C 1118742043 757712395 /nfs/dbraw/zinc/71/23/95/757712395.db2.gz IVIDKWVMBGGTCY-UHFFFAOYSA-N 1 1 196.294 1.463 20 30 ADEDMO C=C(C)C[N@@H+](C)CN1C(=O)CC1(C)C 1118742043 757712412 /nfs/dbraw/zinc/71/24/12/757712412.db2.gz IVIDKWVMBGGTCY-UHFFFAOYSA-N 1 1 196.294 1.463 20 30 ADEDMO C#CCOCC[N@H+](C)CC/C=C/C=C 1119308089 757758946 /nfs/dbraw/zinc/75/89/46/757758946.db2.gz ISMSWIYPMWFARL-VOTSOKGWSA-N 1 1 193.290 1.700 20 30 ADEDMO C#CCOCC[N@H+](C)CC/C=C\C=C 1119308088 757764031 /nfs/dbraw/zinc/76/40/31/757764031.db2.gz ISMSWIYPMWFARL-SREVYHEPSA-N 1 1 193.290 1.700 20 30 ADEDMO C#CC[N@@H+](CCOC1CC1)CC1CC1 1119691276 757800807 /nfs/dbraw/zinc/80/08/07/757800807.db2.gz WHSZQFBIDDKLAE-UHFFFAOYSA-N 1 1 193.290 1.511 20 30 ADEDMO C#CC[N@@H+](Cc1cccn1C)C(C)C 1120070512 757806025 /nfs/dbraw/zinc/80/60/25/757806025.db2.gz IKOUZHSBSLPSMW-UHFFFAOYSA-N 1 1 190.290 1.869 20 30 ADEDMO C#C[C@@H]([NH2+]Cc1cc[nH]n1)C(C)(C)C 308507459 573162773 /nfs/dbraw/zinc/16/27/73/573162773.db2.gz JHCACGQYNZPEDW-SNVBAGLBSA-N 1 1 191.278 1.547 20 30 ADEDMO CCON=C1C[C@H](C)[N@H+](C2CC2)C1 308310140 573208045 /nfs/dbraw/zinc/20/80/45/573208045.db2.gz QWTIGEQDBZWSPP-QMMMGPOBSA-N 1 1 182.267 1.636 20 30 ADEDMO S[C@@H]1CC[N@H+]2CCCC[C@@H]12 123880747 573227630 /nfs/dbraw/zinc/22/76/30/573227630.db2.gz XMUISHFWOWMMTM-JGVFFNPUSA-N 1 1 157.282 1.543 20 30 ADEDMO C#CCOCC[N@H+](C)[C@@H](C)CCC 308311348 573227791 /nfs/dbraw/zinc/22/77/91/573227791.db2.gz RREXIUKJIOMXPT-NSHDSACASA-N 1 1 183.295 1.757 20 30 ADEDMO C[C@@H](C#N)OCC[N@@H+](C)C[C@@H](C)C#N 308537859 573281824 /nfs/dbraw/zinc/28/18/24/573281824.db2.gz LSKMRQBGKYVPJZ-UWVGGRQHSA-N 1 1 195.266 1.007 20 30 ADEDMO C[C@@H](C#N)OCC[N@H+](C)C[C@@H](C)C#N 308537859 573281830 /nfs/dbraw/zinc/28/18/30/573281830.db2.gz LSKMRQBGKYVPJZ-UWVGGRQHSA-N 1 1 195.266 1.007 20 30 ADEDMO C=C[C@@H](COC)[NH2+]Cc1occc1C 308556963 573346280 /nfs/dbraw/zinc/34/62/80/573346280.db2.gz ZVAVPYPJBJHEBY-JTQLQIEISA-N 1 1 195.262 1.879 20 30 ADEDMO C=CC[N@@H+]1CC[C@H](C(=O)OC)[C@H]1C 308379592 573393735 /nfs/dbraw/zinc/39/37/35/573393735.db2.gz UFRMGYDIHDDQCW-BDAKNGLRSA-N 1 1 183.251 1.056 20 30 ADEDMO C=CC[N@@H+]1CC[C@@H](C(=O)OC)[C@@H]1C 308379594 573394020 /nfs/dbraw/zinc/39/40/20/573394020.db2.gz UFRMGYDIHDDQCW-DTWKUNHWSA-N 1 1 183.251 1.056 20 30 ADEDMO C#CC[N@H+](CC)Cc1ccn(C)c1 308383065 573408006 /nfs/dbraw/zinc/40/80/06/573408006.db2.gz VKRCRRPUBVIJJN-UHFFFAOYSA-N 1 1 176.263 1.480 20 30 ADEDMO C[C@@H](O)CCC[N@@H+]1CCC[C@@H](C#N)C1 308578944 573418805 /nfs/dbraw/zinc/41/88/05/573418805.db2.gz ODUFCYDLDWNKHZ-MNOVXSKESA-N 1 1 196.294 1.383 20 30 ADEDMO C[C@@H](O)CCC[N@H+]1CCC[C@@H](C#N)C1 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C=C(C)C[N@H+](C)CC(OC)OC 308166450 572885961 /nfs/dbraw/zinc/88/59/61/572885961.db2.gz UYNGKXXTBDRPKT-UHFFFAOYSA-N 1 1 173.256 1.113 20 30 ADEDMO CC(C)CC(N)=[NH+]OCC1CC1 307968484 572886315 /nfs/dbraw/zinc/88/63/15/572886315.db2.gz UYAFLAYRVDUGSF-UHFFFAOYSA-N 1 1 170.256 1.731 20 30 ADEDMO C#CC[N@@H+](CC#CC)CCCC 307986767 572886437 /nfs/dbraw/zinc/88/64/37/572886437.db2.gz RHBWEPZKTWJGAU-UHFFFAOYSA-N 1 1 163.264 1.745 20 30 ADEDMO C#C[C@@H](C)[N@@H+](C)CCC(=O)C1CC1 308169134 572888221 /nfs/dbraw/zinc/88/82/21/572888221.db2.gz YUAMMNYFUDCAPW-SECBINFHSA-N 1 1 179.263 1.309 20 30 ADEDMO CC(C)CO[NH+]=C(N)CC1CC1 307969724 572889319 /nfs/dbraw/zinc/88/93/19/572889319.db2.gz WDFKLQJUHLCRGX-UHFFFAOYSA-N 1 1 170.256 1.731 20 30 ADEDMO C#CC[N@H+](C[C@H](C)OC)C(C)C 307978565 572890822 /nfs/dbraw/zinc/89/08/22/572890822.db2.gz NDUALKCZSPLPSY-JTQLQIEISA-N 1 1 169.268 1.365 20 30 ADEDMO C#CC[N@H+](C[C@@H](C)OC)C(C)C 307978567 572891213 /nfs/dbraw/zinc/89/12/13/572891213.db2.gz NDUALKCZSPLPSY-SNVBAGLBSA-N 1 1 169.268 1.365 20 30 ADEDMO C#CC[N@@H+]1C[C@H](C)[C@@H](C)[C@H]1C 307095133 572891889 /nfs/dbraw/zinc/89/18/89/572891889.db2.gz TZLFJNMTFYWNMO-IVZWLZJFSA-N 1 1 151.253 1.596 20 30 ADEDMO C#CC[N@H+](CC)C[C@H]1CCSC1 307973599 572893637 /nfs/dbraw/zinc/89/36/37/572893637.db2.gz IXQMHBKMTFMRQE-SNVBAGLBSA-N 1 1 183.320 1.695 20 30 ADEDMO C#CC[N@H+](CC)C[C@@H]1CCSC1 307973598 572895179 /nfs/dbraw/zinc/89/51/79/572895179.db2.gz IXQMHBKMTFMRQE-JTQLQIEISA-N 1 1 183.320 1.695 20 30 ADEDMO C=CCCCNc1cc(N)[nH+]cn1 308172634 572896024 /nfs/dbraw/zinc/89/60/24/572896024.db2.gz DDBARSKPWUSFNR-UHFFFAOYSA-N 1 1 178.239 1.437 20 30 ADEDMO C=CCCCNc1cc(N)nc[nH+]1 308172634 572896026 /nfs/dbraw/zinc/89/60/26/572896026.db2.gz DDBARSKPWUSFNR-UHFFFAOYSA-N 1 1 178.239 1.437 20 30 ADEDMO C#C[C@@H](C)[N@H+](C)CC1(SC)CC1 308175172 572896983 /nfs/dbraw/zinc/89/69/83/572896983.db2.gz YYQANJGAVFFSQV-SECBINFHSA-N 1 1 183.320 1.836 20 30 ADEDMO C#C[C@H](C)[N@H+](C)CC1(SC)CC1 308175176 572897891 /nfs/dbraw/zinc/89/78/91/572897891.db2.gz YYQANJGAVFFSQV-VIFPVBQESA-N 1 1 183.320 1.836 20 30 ADEDMO C=C(Cl)C[N@H+](C)CC1(O)CCC1 308175426 572898680 /nfs/dbraw/zinc/89/86/80/572898680.db2.gz ZCKBKKNBOCJGGT-UHFFFAOYSA-N 1 1 189.686 1.586 20 30 ADEDMO C#CCC[N@H+](CC)CC(C)(C)O 86274698 572903055 /nfs/dbraw/zinc/90/30/55/572903055.db2.gz SCLKPCIBNALAOP-UHFFFAOYSA-N 1 1 169.268 1.103 20 30 ADEDMO C=C(Cl)C[N@H+](CC)CC(C)(C)O 86274803 572903466 /nfs/dbraw/zinc/90/34/66/572903466.db2.gz KORKEXJXSKCYIG-UHFFFAOYSA-N 1 1 191.702 1.832 20 30 ADEDMO C=CCCC[N@@H+]1C[C@H]2C[C@@]2(CO)C1 308185109 572908662 /nfs/dbraw/zinc/90/86/62/572908662.db2.gz IRVTXYQANZAFTI-MNOVXSKESA-N 1 1 181.279 1.267 20 30 ADEDMO C=CCCC[N@@H+]1C[C@@H]2C[C@]2(CO)C1 308185323 572911937 /nfs/dbraw/zinc/91/19/37/572911937.db2.gz IRVTXYQANZAFTI-WDEREUQCSA-N 1 1 181.279 1.267 20 30 ADEDMO NC(CC1CC1)=[NH+]OCC1CCC1 308202078 572928228 /nfs/dbraw/zinc/92/82/28/572928228.db2.gz ZFNDLBUIWVAVTE-UHFFFAOYSA-N 1 1 182.267 1.875 20 30 ADEDMO C=CCCN(C)c1cc[nH+]c(N)n1 308201585 572929999 /nfs/dbraw/zinc/92/99/99/572929999.db2.gz VNVZHWFCTRUNQB-UHFFFAOYSA-N 1 1 178.239 1.071 20 30 ADEDMO CCC[N@@H+](CC)CCO[C@@H](C)C#N 308207295 572937315 /nfs/dbraw/zinc/93/73/15/572937315.db2.gz ZVOKAHRUDAIFMV-JTQLQIEISA-N 1 1 184.283 1.647 20 30 ADEDMO C#CC[N@H+](CC)C[C@H](C)CC 86438435 572938823 /nfs/dbraw/zinc/93/88/23/572938823.db2.gz OWMMWHAANRVMBP-SNVBAGLBSA-N 1 1 153.269 1.988 20 30 ADEDMO C#CC(C)(C)[N@H+](C)CCCOCC 308197068 572939579 /nfs/dbraw/zinc/93/95/79/572939579.db2.gz TZTUQSWYFWSBSO-UHFFFAOYSA-N 1 1 183.295 1.757 20 30 ADEDMO C#C[C@H](C)[N@@H+](C)CC[C@@H]1CCCO1 308142589 572941155 /nfs/dbraw/zinc/94/11/55/572941155.db2.gz JQLGINZTKSMTLU-QWRGUYRKSA-N 1 1 181.279 1.509 20 30 ADEDMO C#CC[N@H+](CCC(=O)CC)C1CC1 308187617 572947250 /nfs/dbraw/zinc/94/72/50/572947250.db2.gz LARJFKSNJIMARO-UHFFFAOYSA-N 1 1 179.263 1.453 20 30 ADEDMO C=C(Cl)C[N@@H+]1CC[C@H](C)[C@H]1CO 299909794 572980718 /nfs/dbraw/zinc/98/07/18/572980718.db2.gz KVTYVXABNNJQNM-IONNQARKSA-N 1 1 189.686 1.442 20 30 ADEDMO C=C(Cl)C[N@@H+]1CC[C@@H](C)[C@H]1CO 299909795 572981257 /nfs/dbraw/zinc/98/12/57/572981257.db2.gz KVTYVXABNNJQNM-VXNVDRBHSA-N 1 1 189.686 1.442 20 30 ADEDMO C#C[C@H](C)[N@@H+](C)C[C@H](O)C(C)(C)C 308217820 572996487 /nfs/dbraw/zinc/99/64/87/572996487.db2.gz AVPSEJLEBMLRMA-UWVGGRQHSA-N 1 1 183.295 1.347 20 30 ADEDMO C#CC[N@@H+](C)CCOC1CCC1 308175096 573000487 /nfs/dbraw/zinc/00/04/87/573000487.db2.gz YWHUTWSXLBZQJL-UHFFFAOYSA-N 1 1 167.252 1.121 20 30 ADEDMO C#CC[N@@H+](CC)Cc1ccc(CO)o1 128345622 573000575 /nfs/dbraw/zinc/00/05/75/573000575.db2.gz QPFIWWVFQZPQAW-UHFFFAOYSA-N 1 1 193.246 1.227 20 30 ADEDMO C#CC[N@H+](CC)Cc1ccc(CO)o1 128345622 573000580 /nfs/dbraw/zinc/00/05/80/573000580.db2.gz QPFIWWVFQZPQAW-UHFFFAOYSA-N 1 1 193.246 1.227 20 30 ADEDMO C#CCCC[N@H+]1C[C@@H](O)[C@H](CC)C1 308220771 573003844 /nfs/dbraw/zinc/00/38/44/573003844.db2.gz KZVXOCGEXDDVQQ-GHMZBOCLSA-N 1 1 181.279 1.103 20 30 ADEDMO CC#CCCO[NH+]=C(N)CC(C)C 308219853 573003876 /nfs/dbraw/zinc/00/38/76/573003876.db2.gz BXCQGDFQHQHKGH-UHFFFAOYSA-N 1 1 182.267 1.735 20 30 ADEDMO C#CCCC[N@H+]1C[C@H](O)[C@H](CC)C1 308220773 573005045 /nfs/dbraw/zinc/00/50/45/573005045.db2.gz KZVXOCGEXDDVQQ-MNOVXSKESA-N 1 1 181.279 1.103 20 30 ADEDMO C#CCCC[N@H+]1C[C@@H](O)[C@@H](CC)C1 308220777 573005602 /nfs/dbraw/zinc/00/56/02/573005602.db2.gz KZVXOCGEXDDVQQ-WDEREUQCSA-N 1 1 181.279 1.103 20 30 ADEDMO C#CCCC[N@@H+]1C[C@H](CC)[C@@H](O)C1 308220775 573006145 /nfs/dbraw/zinc/00/61/45/573006145.db2.gz KZVXOCGEXDDVQQ-QWRGUYRKSA-N 1 1 181.279 1.103 20 30 ADEDMO C#C[C@H](C)[NH2+]Cc1ncc(CC)s1 308220999 573006947 /nfs/dbraw/zinc/00/69/47/573006947.db2.gz CKRIONRDSYKZCQ-QMMMGPOBSA-N 1 1 194.303 1.817 20 30 ADEDMO CO[NH+]=C(N)CCc1ccccc1 308472846 573008129 /nfs/dbraw/zinc/00/81/29/573008129.db2.gz LCRHBDQLJIVEDE-UHFFFAOYSA-N 1 1 178.235 1.538 20 30 ADEDMO CO[C@@H](C)CO[NH+]=C(N)CC(C)C 308222386 573010083 /nfs/dbraw/zinc/01/00/83/573010083.db2.gz DBCSGKYZQVPDHU-QMMMGPOBSA-N 1 1 188.271 1.356 20 30 ADEDMO C=CC[N@H+](C)C(C)(C)CC(=O)OC 308485275 573022362 /nfs/dbraw/zinc/02/23/62/573022362.db2.gz OURZJGUSWKYOBH-UHFFFAOYSA-N 1 1 185.267 1.446 20 30 ADEDMO C=CC[N@@H+](C)CC[C@@H]1CCOC1=O 308478753 573026506 /nfs/dbraw/zinc/02/65/06/573026506.db2.gz MQFQESYWWIFWMH-SECBINFHSA-N 1 1 183.251 1.057 20 30 ADEDMO C#CCCC[N@@H+]1CC[C@H](F)C1 689901109 573037815 /nfs/dbraw/zinc/03/78/15/573037815.db2.gz YZEUDTBUXDDNIQ-VIFPVBQESA-N 1 1 155.216 1.444 20 30 ADEDMO C#CCCC[N@@H+]1CC[C@@H](F)C1 689901105 573038533 /nfs/dbraw/zinc/03/85/33/573038533.db2.gz YZEUDTBUXDDNIQ-SECBINFHSA-N 1 1 155.216 1.444 20 30 ADEDMO C#CCC[N@H+](CCO)CCCCC 308238040 573039861 /nfs/dbraw/zinc/03/98/61/573039861.db2.gz ROSYCQGQDVODNY-UHFFFAOYSA-N 1 1 183.295 1.494 20 30 ADEDMO C=CC[C@@H](CC)[NH2+]Cc1c[nH]cn1 308248183 573046370 /nfs/dbraw/zinc/04/63/70/573046370.db2.gz YYAWTMUEFFBUCH-SECBINFHSA-N 1 1 179.267 1.854 20 30 ADEDMO C=C(C)C[N@@H+](CC)CC(OC)OC 308243987 573065087 /nfs/dbraw/zinc/06/50/87/573065087.db2.gz UCTWWMWHLGMNDS-UHFFFAOYSA-N 1 1 187.283 1.503 20 30 ADEDMO COCCCO[NH+]=C(N)CC1CC1 308494241 573066752 /nfs/dbraw/zinc/06/67/52/573066752.db2.gz SNPUTICUVZORLA-UHFFFAOYSA-N 1 1 186.255 1.112 20 30 ADEDMO CC(C)C[N@H+](CCC#N)CCCO 49800835 573088992 /nfs/dbraw/zinc/08/89/92/573088992.db2.gz BZDNUCJSWDLWCT-UHFFFAOYSA-N 1 1 184.283 1.240 20 30 ADEDMO C#CC[N@@H+]1CCC[C@@]1(C)CCCO 308260041 573089278 /nfs/dbraw/zinc/08/92/78/573089278.db2.gz MWGDKJLTJAJVBC-NSHDSACASA-N 1 1 181.279 1.247 20 30 ADEDMO C#CC[N@@H+]1CCC[C@]1(C)CCCO 308260038 573090867 /nfs/dbraw/zinc/09/08/67/573090867.db2.gz MWGDKJLTJAJVBC-LLVKDONJSA-N 1 1 181.279 1.247 20 30 ADEDMO C#CC(C)(C)[N@@H+](C)CCC(C)(C)O 308259755 573092057 /nfs/dbraw/zinc/09/20/57/573092057.db2.gz LURAFCNYCOYKRD-UHFFFAOYSA-N 1 1 183.295 1.491 20 30 ADEDMO C#CC[N@H+](CCOC(C)C)C1CC1 308259258 573092270 /nfs/dbraw/zinc/09/22/70/573092270.db2.gz MNQFGTHPCKCYKD-UHFFFAOYSA-N 1 1 181.279 1.509 20 30 ADEDMO CC(C)[N@@H+](C[C@H](O)CC#N)C1CC1 308254570 573099096 /nfs/dbraw/zinc/09/90/96/573099096.db2.gz JTJVKUDFVLLOQE-SNVBAGLBSA-N 1 1 182.267 1.134 20 30 ADEDMO C#CC[N@@H+](C1CCCC1)[C@H](C)CO 308257282 573100952 /nfs/dbraw/zinc/10/09/52/573100952.db2.gz LKYPXGAOWHFDPA-SNVBAGLBSA-N 1 1 181.279 1.245 20 30 ADEDMO C#CCC[NH2+][C@H](C)c1nnc(C)s1 308257660 573101569 /nfs/dbraw/zinc/10/15/69/573101569.db2.gz LRVSQWBYRRQKIN-SSDOTTSWSA-N 1 1 195.291 1.520 20 30 ADEDMO C#CCC[NH2+][C@@H](C)c1nnc(C)s1 308257662 573102209 /nfs/dbraw/zinc/10/22/09/573102209.db2.gz LRVSQWBYRRQKIN-ZETCQYMHSA-N 1 1 195.291 1.520 20 30 ADEDMO C#CCCC[N@H+](CC)C[C@H](C)OC 308495432 573103782 /nfs/dbraw/zinc/10/37/82/573103782.db2.gz TUAJOFBULWJDCS-NSHDSACASA-N 1 1 183.295 1.757 20 30 ADEDMO C#CC[N@@H+](C1CCCC1)[C@@H](C)CO 308257281 573103857 /nfs/dbraw/zinc/10/38/57/573103857.db2.gz LKYPXGAOWHFDPA-JTQLQIEISA-N 1 1 181.279 1.245 20 30 ADEDMO C#CCCC[N@H+](CC)C[C@@H](C)OC 308495431 573104322 /nfs/dbraw/zinc/10/43/22/573104322.db2.gz TUAJOFBULWJDCS-LLVKDONJSA-N 1 1 183.295 1.757 20 30 ADEDMO C=CCC[N@@H+](C)Cn1cc[nH]c1=S 308256741 573104901 /nfs/dbraw/zinc/10/49/01/573104901.db2.gz JWFMHPRSYLHBGC-UHFFFAOYSA-N 1 1 197.307 1.637 20 30 ADEDMO C=CCC[N@H+](C)Cn1cc[nH]c1=S 308256741 573104907 /nfs/dbraw/zinc/10/49/07/573104907.db2.gz JWFMHPRSYLHBGC-UHFFFAOYSA-N 1 1 197.307 1.637 20 30 ADEDMO C#C[C@](C)(CC)[NH2+]CCC#N 238288089 573115539 /nfs/dbraw/zinc/11/55/39/573115539.db2.gz UQTJDXVCARJHHE-SECBINFHSA-N 1 1 150.225 1.292 20 30 ADEDMO C#CCCC[N@@H+](CC#C)CC#CC 308273841 573116594 /nfs/dbraw/zinc/11/65/94/573116594.db2.gz ULIBGTCFENJOTO-UHFFFAOYSA-N 1 1 173.259 1.358 20 30 ADEDMO C#CC[N@@H+](C[C@H]1CCCO1)C1CC1 308273898 573122954 /nfs/dbraw/zinc/12/29/54/573122954.db2.gz UODNUORORPYXFO-LLVKDONJSA-N 1 1 179.263 1.263 20 30 ADEDMO C#CC[N@@H+](C[C@@H]1CCCO1)C1CC1 308273900 573124199 /nfs/dbraw/zinc/12/41/99/573124199.db2.gz UODNUORORPYXFO-NSHDSACASA-N 1 1 179.263 1.263 20 30 ADEDMO C=C[C@H](COC)[NH2+]Cc1ccco1 308273198 573126309 /nfs/dbraw/zinc/12/63/09/573126309.db2.gz UBDILDMCDYAPIJ-SECBINFHSA-N 1 1 181.235 1.570 20 30 ADEDMO C=C[C@@H](COC)[NH2+]Cc1ccco1 308273202 573126632 /nfs/dbraw/zinc/12/66/32/573126632.db2.gz UBDILDMCDYAPIJ-VIFPVBQESA-N 1 1 181.235 1.570 20 30 ADEDMO C=CCC[C@H](C)[NH2+][C@H](C)C(=O)OCC 131978550 573126757 /nfs/dbraw/zinc/12/67/57/573126757.db2.gz WMPBQHLGURLOJN-VHSXEESVSA-N 1 1 199.294 1.882 20 30 ADEDMO C=CCC[C@@H](C)[NH2+][C@H](C)C(=O)OCC 131978963 573127197 /nfs/dbraw/zinc/12/71/97/573127197.db2.gz WMPBQHLGURLOJN-NXEZZACHSA-N 1 1 199.294 1.882 20 30 ADEDMO C=CCC[C@@H](C)[NH2+][C@@H](C)C(=O)OCC 131979115 573129161 /nfs/dbraw/zinc/12/91/61/573129161.db2.gz WMPBQHLGURLOJN-ZJUUUORDSA-N 1 1 199.294 1.882 20 30 ADEDMO C#CCC[N@H+]1C[C@@H]2[C@H](C1)C2(F)F 715480609 573129459 /nfs/dbraw/zinc/12/94/59/573129459.db2.gz ZZMGDAVMKGQXCN-OCAPTIKFSA-N 1 1 171.190 1.207 20 30 ADEDMO C=CCC[C@H](C)[NH2+][C@@H](C)C(=O)OCC 131978754 573131608 /nfs/dbraw/zinc/13/16/08/573131608.db2.gz WMPBQHLGURLOJN-UWVGGRQHSA-N 1 1 199.294 1.882 20 30 ADEDMO C[C@H]([NH2+]CCCC#N)c1ncc[nH]1 308281381 573141213 /nfs/dbraw/zinc/14/12/13/573141213.db2.gz XDIGIPBWPKIQLR-QMMMGPOBSA-N 1 1 178.239 1.364 20 30 ADEDMO C[C@@H]([NH2+]CCCC#N)c1ncc[nH]1 308281380 573143196 /nfs/dbraw/zinc/14/31/96/573143196.db2.gz XDIGIPBWPKIQLR-MRVPVSSYSA-N 1 1 178.239 1.364 20 30 ADEDMO C#CC[N@@H+](CC1CC1)C[C@H](O)CC 308504954 573151904 /nfs/dbraw/zinc/15/19/04/573151904.db2.gz YTNQCELDPVTANJ-LLVKDONJSA-N 1 1 181.279 1.103 20 30 ADEDMO C#CCC[NH2+][C@H](C)c1nnc(C)o1 308283913 573152365 /nfs/dbraw/zinc/15/23/65/573152365.db2.gz XZBYJNVUFSZJSB-SSDOTTSWSA-N 1 1 179.223 1.052 20 30 ADEDMO C#CCC[NH2+][C@@H](C)c1nnc(C)o1 308283914 573152778 /nfs/dbraw/zinc/15/27/78/573152778.db2.gz XZBYJNVUFSZJSB-ZETCQYMHSA-N 1 1 179.223 1.052 20 30 ADEDMO C#CC[N@@H+](CC#CC)CCC(C)C 308283858 573153964 /nfs/dbraw/zinc/15/39/64/573153964.db2.gz ZIPNTYRHKOAWRY-UHFFFAOYSA-N 1 1 177.291 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308376906 573376602 /nfs/dbraw/zinc/37/66/02/573376602.db2.gz SSACNYOPRBMPGN-UHFFFAOYSA-N 1 1 199.685 1.567 20 30 ADEDMO CCCCCCO[NH+]=C(N)CCO 308366714 573372311 /nfs/dbraw/zinc/37/23/11/573372311.db2.gz OKKFRGYJGUFGJC-UHFFFAOYSA-N 1 1 188.271 1.238 20 30 ADEDMO C=C(Cl)C[N@H+](C)CCn1cccn1 308376906 573376599 /nfs/dbraw/zinc/37/65/99/573376599.db2.gz SSACNYOPRBMPGN-UHFFFAOYSA-N 1 1 199.685 1.567 20 30 ADEDMO C=CCOC(=O)[C@@H]1CCCC[N@H+]1C 308371847 573380342 /nfs/dbraw/zinc/38/03/42/573380342.db2.gz QNYFZXGCRTVSTR-VIFPVBQESA-N 1 1 183.251 1.200 20 30 ADEDMO C=CCOC(=O)[C@@H]1CCCC[N@@H+]1C 308371847 573380345 /nfs/dbraw/zinc/38/03/45/573380345.db2.gz QNYFZXGCRTVSTR-VIFPVBQESA-N 1 1 183.251 1.200 20 30 ADEDMO C=CCOC(=O)[C@H]1CCCC[N@H+]1C 308371846 573381380 /nfs/dbraw/zinc/38/13/80/573381380.db2.gz QNYFZXGCRTVSTR-SECBINFHSA-N 1 1 183.251 1.200 20 30 ADEDMO C=CCOC(=O)[C@H]1CCCC[N@@H+]1C 308371846 573381383 /nfs/dbraw/zinc/38/13/83/573381383.db2.gz QNYFZXGCRTVSTR-SECBINFHSA-N 1 1 183.251 1.200 20 30 ADEDMO CCCNN=C1CC[N@@H+](C)[C@@H](C)C1 308373660 573387889 /nfs/dbraw/zinc/38/78/89/573387889.db2.gz RFHZHEXYCNBLCX-VIFPVBQESA-N 1 1 183.299 1.456 20 30 ADEDMO C=CC[N@@H+]1CC[C@H](C(=O)OC)[C@@H]1C 308379596 573391342 /nfs/dbraw/zinc/39/13/42/573391342.db2.gz UFRMGYDIHDDQCW-IUCAKERBSA-N 1 1 183.251 1.056 20 30 ADEDMO C=C[C@H](COC)[NH2+]Cc1n[nH]cc1C 308569650 573391769 /nfs/dbraw/zinc/39/17/69/573391769.db2.gz BNRLVIGZOGLBEZ-SECBINFHSA-N 1 1 195.266 1.009 20 30 ADEDMO C=C[C@@H](COC)[NH2+]Cc1n[nH]cc1C 308569656 573394713 /nfs/dbraw/zinc/39/47/13/573394713.db2.gz BNRLVIGZOGLBEZ-VIFPVBQESA-N 1 1 195.266 1.009 20 30 ADEDMO C=CC[N@H+](C)CC(OCC)OCC 308382696 573403115 /nfs/dbraw/zinc/40/31/15/573403115.db2.gz VIMIIFHVTZWWSG-UHFFFAOYSA-N 1 1 187.283 1.503 20 30 ADEDMO COc1cccc([C@@H]([NH3+])CC#N)c1C 238388803 573408656 /nfs/dbraw/zinc/40/86/56/573408656.db2.gz XPZNHIGQIVWLBN-JTQLQIEISA-N 1 1 190.246 1.917 20 30 ADEDMO C[C@@H]1CCC[N@H+](CCO[C@H](C)C#N)C1 308578532 573411171 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IIHFIPSTKAEBOT-UHFFFAOYSA-N 1 1 171.284 1.655 20 30 ADEDMO N#CCC[N@@H+]1CCCCC[C@H]1CO 124633463 343787627 /nfs/dbraw/zinc/78/76/27/343787627.db2.gz VGKZXXMNSZAXTA-JTQLQIEISA-N 1 1 182.267 1.137 20 30 ADEDMO N#CCCC[N@@H+]1CCCCC[C@@H]1CO 124631478 343787703 /nfs/dbraw/zinc/78/77/03/343787703.db2.gz CXHMYUFSMVPBHO-LLVKDONJSA-N 1 1 196.294 1.527 20 30 ADEDMO N#CCCC[N@@H+]1CCCCC[C@H]1CO 124631662 343787769 /nfs/dbraw/zinc/78/77/69/343787769.db2.gz CXHMYUFSMVPBHO-NSHDSACASA-N 1 1 196.294 1.527 20 30 ADEDMO N#CCC[N@@H+]1CCCCC[C@@H]1CO 124633346 343787789 /nfs/dbraw/zinc/78/77/89/343787789.db2.gz VGKZXXMNSZAXTA-SNVBAGLBSA-N 1 1 182.267 1.137 20 30 ADEDMO C[N@@H+](CCCCC#N)C(C)(C)CO 124795894 343787815 /nfs/dbraw/zinc/78/78/15/343787815.db2.gz JPMOXBIUXXDDQR-UHFFFAOYSA-N 1 1 184.283 1.383 20 30 ADEDMO CSCC[C@H](C)[N@H+](C)CCC#N 124823228 343788409 /nfs/dbraw/zinc/78/84/09/343788409.db2.gz XNTUPOPMESDIND-VIFPVBQESA-N 1 1 186.324 1.973 20 30 ADEDMO CSCC[C@@H](C)[N@H+](C)CCC#N 124823458 343788438 /nfs/dbraw/zinc/78/84/38/343788438.db2.gz XNTUPOPMESDIND-SECBINFHSA-N 1 1 186.324 1.973 20 30 ADEDMO CSCC[C@@H](C)[N@@H+](C)CCC#N 124823458 343788439 /nfs/dbraw/zinc/78/84/39/343788439.db2.gz XNTUPOPMESDIND-SECBINFHSA-N 1 1 186.324 1.973 20 30 ADEDMO CCSCC[N@H+](C)C[C@@H](C)C#N 126249739 343792870 /nfs/dbraw/zinc/79/28/70/343792870.db2.gz RJYJTQJMVOEYFN-VIFPVBQESA-N 1 1 186.324 1.831 20 30 ADEDMO CCSCC[N@@H+](C)C[C@@H](C)C#N 126249739 343792872 /nfs/dbraw/zinc/79/28/72/343792872.db2.gz RJYJTQJMVOEYFN-VIFPVBQESA-N 1 1 186.324 1.831 20 30 ADEDMO CCSCC[N@H+](C)C[C@H](C)C#N 126249921 343793097 /nfs/dbraw/zinc/79/30/97/343793097.db2.gz RJYJTQJMVOEYFN-SECBINFHSA-N 1 1 186.324 1.831 20 30 ADEDMO CCSCC[N@@H+](C)C[C@H](C)C#N 126249921 343793098 /nfs/dbraw/zinc/79/30/98/343793098.db2.gz RJYJTQJMVOEYFN-SECBINFHSA-N 1 1 186.324 1.831 20 30 ADEDMO C=CCC[C@H](C)[NH2+]C(C)(C)C(=O)OC 126920531 343800260 /nfs/dbraw/zinc/80/02/60/343800260.db2.gz HIMCLJNAQVCMHF-VIFPVBQESA-N 1 1 199.294 1.882 20 30 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WYGIAQNTMMAGEV-VIFPVBQESA-N 1 1 157.257 1.265 20 30 ADEDMO C=C(C)C[N@H+](C)CC[C@@H](C)O 128403646 343830708 /nfs/dbraw/zinc/83/07/08/343830708.db2.gz PFGUKSHNECCQPS-SECBINFHSA-N 1 1 157.257 1.265 20 30 ADEDMO C[C@H](O)CC[N@@H+](C)CCCCC#N 128440199 343831100 /nfs/dbraw/zinc/83/11/00/343831100.db2.gz LTYUZEWJLIIXQT-JTQLQIEISA-N 1 1 184.283 1.383 20 30 ADEDMO C[C@@H](O)CC[N@@H+](C)CCCCC#N 128440372 343831128 /nfs/dbraw/zinc/83/11/28/343831128.db2.gz LTYUZEWJLIIXQT-SNVBAGLBSA-N 1 1 184.283 1.383 20 30 ADEDMO C=CCCC[N@H+](C)CC[C@H](C)O 128446244 343831884 /nfs/dbraw/zinc/83/18/84/343831884.db2.gz PJMMVWLYMXWFIE-JTQLQIEISA-N 1 1 171.284 1.655 20 30 ADEDMO C=CCCC[N@H+](C)CC[C@@H](C)O 128446489 343832150 /nfs/dbraw/zinc/83/21/50/343832150.db2.gz PJMMVWLYMXWFIE-SNVBAGLBSA-N 1 1 171.284 1.655 20 30 ADEDMO CC[N@@H+](CCCO)CCCCC#N 128496222 343833008 /nfs/dbraw/zinc/83/30/08/343833008.db2.gz WRLOAEXBLYQBNX-UHFFFAOYSA-N 1 1 184.283 1.385 20 30 ADEDMO CC[N@@H+](CCC#N)CCCSC 128782369 343837550 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C[N@H+]1CCC[C@H](NCC(C)(C)C#N)C1 129189184 343845650 /nfs/dbraw/zinc/84/56/50/343845650.db2.gz CPKRPCCIVHKKCN-JTQLQIEISA-N 1 1 195.310 1.220 20 30 ADEDMO C[N@@H+]1CCC[C@@H](NCC(C)(C)C#N)C1 129188974 343845809 /nfs/dbraw/zinc/84/58/09/343845809.db2.gz CPKRPCCIVHKKCN-SNVBAGLBSA-N 1 1 195.310 1.220 20 30 ADEDMO C[N@H+]1CCC[C@@H](NCC(C)(C)C#N)C1 129188974 343845811 /nfs/dbraw/zinc/84/58/11/343845811.db2.gz CPKRPCCIVHKKCN-SNVBAGLBSA-N 1 1 195.310 1.220 20 30 ADEDMO CC[N@@H+](CCC#N)CCSC 129251233 343846881 /nfs/dbraw/zinc/84/68/81/343846881.db2.gz FRBKDXLBZNZLSY-UHFFFAOYSA-N 1 1 172.297 1.585 20 30 ADEDMO CC[N@H+](CCC#N)CCSC 129251233 343846884 /nfs/dbraw/zinc/84/68/84/343846884.db2.gz FRBKDXLBZNZLSY-UHFFFAOYSA-N 1 1 172.297 1.585 20 30 ADEDMO CSCCC[N@H+](C)CCC#N 129810629 343856730 /nfs/dbraw/zinc/85/67/30/343856730.db2.gz RGJSMHWMMLCDJQ-UHFFFAOYSA-N 1 1 172.297 1.585 20 30 ADEDMO CSCCC[N@@H+](C)CCC#N 129810629 343856733 /nfs/dbraw/zinc/85/67/33/343856733.db2.gz RGJSMHWMMLCDJQ-UHFFFAOYSA-N 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343891001 /nfs/dbraw/zinc/89/10/01/343891001.db2.gz DBHOSUYBJJIUQK-IUCAKERBSA-N 1 1 185.267 1.492 20 30 ADEDMO C=CCC[C@@H](C)[NH2+][C@@H](C)C(=O)OC 131960839 343891350 /nfs/dbraw/zinc/89/13/50/343891350.db2.gz DBHOSUYBJJIUQK-BDAKNGLRSA-N 1 1 185.267 1.492 20 30 ADEDMO C=CCC[C@@H](C)[NH2+][C@H](C)C(=O)OC 131977466 343891768 /nfs/dbraw/zinc/89/17/68/343891768.db2.gz DBHOSUYBJJIUQK-RKDXNWHRSA-N 1 1 185.267 1.492 20 30 ADEDMO C=CCC[C@H](C)[NH2+][C@H](C)C(=O)OC 131977251 343891816 /nfs/dbraw/zinc/89/18/16/343891816.db2.gz DBHOSUYBJJIUQK-DTWKUNHWSA-N 1 1 185.267 1.492 20 30 ADEDMO C#CC[N@@H+]1C[C@H]2CCC[C@H]2C1 132011811 343892084 /nfs/dbraw/zinc/89/20/84/343892084.db2.gz WEVHEJRYYDCRRI-AOOOYVTPSA-N 1 1 149.237 1.352 20 30 ADEDMO C[N@@H+](CCCCC#N)[C@@H]1CCOC1 132815496 343904720 /nfs/dbraw/zinc/90/47/20/343904720.db2.gz OBVYDJZPKUUPBA-SNVBAGLBSA-N 1 1 182.267 1.401 20 30 ADEDMO C[N@@H+](CCCCC#N)[C@H]1CCOC1 132815751 343905323 /nfs/dbraw/zinc/90/53/23/343905323.db2.gz 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ADEDMO C[C@H]1C[N@@H+](CCCCC#N)CC[C@@H]1O 164640900 344248525 /nfs/dbraw/zinc/24/85/25/344248525.db2.gz DENIQOGZWPJZJX-QWRGUYRKSA-N 1 1 196.294 1.383 20 30 ADEDMO C[C@@H]1C[N@@H+](CCCCC#N)CC[C@@H]1O 164640764 344248659 /nfs/dbraw/zinc/24/86/59/344248659.db2.gz DENIQOGZWPJZJX-MNOVXSKESA-N 1 1 196.294 1.383 20 30 ADEDMO CC(C)(C#N)C[NH2+]Cc1cccnc1 164667910 344248847 /nfs/dbraw/zinc/24/88/47/344248847.db2.gz RGKQFXXLAYRTNW-UHFFFAOYSA-N 1 1 189.262 1.721 20 30 ADEDMO Cn1cccc1C[NH2+]CC(C)(C)C#N 164665916 344249038 /nfs/dbraw/zinc/24/90/38/344249038.db2.gz RPUYJOPDZNQVAB-UHFFFAOYSA-N 1 1 191.278 1.664 20 30 ADEDMO Cc1n[nH]cc1C[NH2+]CC(C)(C)C#N 164669841 344249238 /nfs/dbraw/zinc/24/92/38/344249238.db2.gz FJNQILLKZWYHCL-UHFFFAOYSA-N 1 1 192.266 1.358 20 30 ADEDMO Cn1nccc1C[NH2+]CC(C)(C)C#N 164682200 344249512 /nfs/dbraw/zinc/24/95/12/344249512.db2.gz IBAHTCPFRNMMPX-UHFFFAOYSA-N 1 1 192.266 1.059 20 30 ADEDMO Cn1cc(C[NH2+]CC(C)(C)C#N)cn1 164676954 344249691 /nfs/dbraw/zinc/24/96/91/344249691.db2.gz MYYQNIIVOJXRBA-UHFFFAOYSA-N 1 1 192.266 1.059 20 30 ADEDMO Cn1ccc(C[NH2+]CC(C)(C)C#N)c1 164675631 344249735 /nfs/dbraw/zinc/24/97/35/344249735.db2.gz GVWGIAODABENQJ-UHFFFAOYSA-N 1 1 191.278 1.664 20 30 ADEDMO CC(C)(C#N)C[NH2+]Cc1ccncc1 164695389 344249897 /nfs/dbraw/zinc/24/98/97/344249897.db2.gz BWQKPRZFQVFAPW-UHFFFAOYSA-N 1 1 189.262 1.721 20 30 ADEDMO C#C[C@H](C)Nc1cc(CC)[nH+]c(C)n1 164863016 344253391 /nfs/dbraw/zinc/25/33/91/344253391.db2.gz IQQWYDRJGCIRRF-QMMMGPOBSA-N 1 1 189.262 1.781 20 30 ADEDMO C#C[C@@H](C)Nc1cc(CC)[nH+]c(C)n1 164863140 344253559 /nfs/dbraw/zinc/25/35/59/344253559.db2.gz IQQWYDRJGCIRRF-MRVPVSSYSA-N 1 1 189.262 1.781 20 30 ADEDMO CC#CCC[N@H+]1CCC[C@](C)(O)C1 165016846 344257182 /nfs/dbraw/zinc/25/71/82/344257182.db2.gz VITJUBAGAPDXOK-NSHDSACASA-N 1 1 181.279 1.247 20 30 ADEDMO CC#CCC[N@H+]1CCC[C@@](C)(O)C1 165016735 344257264 /nfs/dbraw/zinc/25/72/64/344257264.db2.gz VITJUBAGAPDXOK-LLVKDONJSA-N 1 1 181.279 1.247 20 30 ADEDMO C#C[C@@H](C)[NH2+]Cc1nccs1 166364569 344280112 /nfs/dbraw/zinc/28/01/12/344280112.db2.gz KRZFNHKHQGYMJL-SSDOTTSWSA-N 1 1 166.249 1.254 20 30 ADEDMO C#C[C@H](C)[NH2+]Cc1nccs1 166364451 344280149 /nfs/dbraw/zinc/28/01/49/344280149.db2.gz KRZFNHKHQGYMJL-ZETCQYMHSA-N 1 1 166.249 1.254 20 30 ADEDMO C#C[C@@H](C)[NH2+]Cc1ncc(Cl)n1C 166667334 344286724 /nfs/dbraw/zinc/28/67/24/344286724.db2.gz HDGTWYJEKZMBQN-SSDOTTSWSA-N 1 1 197.669 1.185 20 30 ADEDMO C#C[C@H](C)[NH2+]Cc1ncc(Cl)n1C 166667229 344286806 /nfs/dbraw/zinc/28/68/06/344286806.db2.gz HDGTWYJEKZMBQN-ZETCQYMHSA-N 1 1 197.669 1.185 20 30 ADEDMO C#C[C@@H](C)Nc1cc(C)[nH+]c(C)n1 166910491 344292585 /nfs/dbraw/zinc/29/25/85/344292585.db2.gz VQFSIKHQYWWVGS-SSDOTTSWSA-N 1 1 175.235 1.527 20 30 ADEDMO C#C[C@H](C)Nc1cc(C)[nH+]c(C)n1 166910382 344292676 /nfs/dbraw/zinc/29/26/76/344292676.db2.gz VQFSIKHQYWWVGS-ZETCQYMHSA-N 1 1 175.235 1.527 20 30 ADEDMO CO[C@H](C)C[N@@H+]1CCC[C@H](C#N)C1 167144640 344298171 /nfs/dbraw/zinc/29/81/71/344298171.db2.gz JVQNJRHOGAVOKW-NXEZZACHSA-N 1 1 182.267 1.257 20 30 ADEDMO CO[C@H](C)C[N@H+]1CCC[C@H](C#N)C1 167144640 344298172 /nfs/dbraw/zinc/29/81/72/344298172.db2.gz JVQNJRHOGAVOKW-NXEZZACHSA-N 1 1 182.267 1.257 20 30 ADEDMO CO[C@@H](C)C[N@@H+]1CCC[C@H](C#N)C1 167144537 344298388 /nfs/dbraw/zinc/29/83/88/344298388.db2.gz JVQNJRHOGAVOKW-VHSXEESVSA-N 1 1 182.267 1.257 20 30 ADEDMO CO[C@@H](C)C[N@H+]1CCC[C@H](C#N)C1 167144537 344298389 /nfs/dbraw/zinc/29/83/89/344298389.db2.gz JVQNJRHOGAVOKW-VHSXEESVSA-N 1 1 182.267 1.257 20 30 ADEDMO Cc1ccncc1C[NH2+][C@@H](C)CC#N 167258893 344301171 /nfs/dbraw/zinc/30/11/71/344301171.db2.gz HTWRRGBMOURERY-JTQLQIEISA-N 1 1 189.262 1.782 20 30 ADEDMO Cc1ccncc1C[NH2+][C@H](C)CC#N 167259016 344301215 /nfs/dbraw/zinc/30/12/15/344301215.db2.gz HTWRRGBMOURERY-SNVBAGLBSA-N 1 1 189.262 1.782 20 30 ADEDMO CC#CCNc1cc(C)[nH+]c(C)n1 168006782 344318570 /nfs/dbraw/zinc/31/85/70/344318570.db2.gz NTMMXSFQXBTWEG-UHFFFAOYSA-N 1 1 175.235 1.529 20 30 ADEDMO C=C(C)CC[N@H+](CC)CCC(=O)OC 168022463 344318868 /nfs/dbraw/zinc/31/88/68/344318868.db2.gz MOMZJHNGJAQPBS-UHFFFAOYSA-N 1 1 199.294 1.838 20 30 ADEDMO C=C(C)CC[N@H+](CCC)CC(=O)OC 168018211 344319059 /nfs/dbraw/zinc/31/90/59/344319059.db2.gz SBHBHKGMQGUOII-UHFFFAOYSA-N 1 1 199.294 1.838 20 30 ADEDMO C=C(C)CC[N@@H+](C)CCC#N 168041802 344319343 /nfs/dbraw/zinc/31/93/43/344319343.db2.gz OYPHGKKQRRCONV-UHFFFAOYSA-N 1 1 152.241 1.798 20 30 ADEDMO C=CCC[NH2+][C@H](CC)C(=O)OC 168502584 344331930 /nfs/dbraw/zinc/33/19/30/344331930.db2.gz ZLSRFBHNTQDNSB-MRVPVSSYSA-N 1 1 171.240 1.104 20 30 ADEDMO C=CCC[NH2+][C@@H](CC)C(=O)OC 168502483 344332002 /nfs/dbraw/zinc/33/20/02/344332002.db2.gz ZLSRFBHNTQDNSB-QMMMGPOBSA-N 1 1 171.240 1.104 20 30 ADEDMO C=C(C)COCC[NH2+]CCC#N 168700482 344335043 /nfs/dbraw/zinc/33/50/43/344335043.db2.gz ZEMISVBKSHEJMD-UHFFFAOYSA-N 1 1 168.240 1.082 20 30 ADEDMO C=CCC[NH2+][C@@H](CCC)C(=O)OCC 168731235 344335477 /nfs/dbraw/zinc/33/54/77/344335477.db2.gz GEMBNCMYSDMIOS-JTQLQIEISA-N 1 1 199.294 1.884 20 30 ADEDMO C=CCC[NH2+][C@H](CCC)C(=O)OCC 168731333 344335705 /nfs/dbraw/zinc/33/57/05/344335705.db2.gz GEMBNCMYSDMIOS-SNVBAGLBSA-N 1 1 199.294 1.884 20 30 ADEDMO C=CCC[N@@H+]1CCNC[C@@H]1C(C)C 168981142 344341628 /nfs/dbraw/zinc/34/16/28/344341628.db2.gz VOKOIAHZOKPXAV-LLVKDONJSA-N 1 1 182.311 1.492 20 30 ADEDMO C=CCCN1CC[NH2+]C[C@@H]1C(C)C 168981142 344341630 /nfs/dbraw/zinc/34/16/30/344341630.db2.gz VOKOIAHZOKPXAV-LLVKDONJSA-N 1 1 182.311 1.492 20 30 ADEDMO C=CCC[N@@H+]1CCNC[C@H]1C(C)C 168981058 344341739 /nfs/dbraw/zinc/34/17/39/344341739.db2.gz VOKOIAHZOKPXAV-NSHDSACASA-N 1 1 182.311 1.492 20 30 ADEDMO C=CCCN1CC[NH2+]C[C@H]1C(C)C 168981058 344341741 /nfs/dbraw/zinc/34/17/41/344341741.db2.gz VOKOIAHZOKPXAV-NSHDSACASA-N 1 1 182.311 1.492 20 30 ADEDMO C=CC[C@H](C)[NH2+][C@H](CC)C(=O)OC 169111475 344345716 /nfs/dbraw/zinc/34/57/16/344345716.db2.gz CDKVKURCQFMUKO-DTWKUNHWSA-N 1 1 185.267 1.492 20 30 ADEDMO C=CC[C@@H](C)[NH2+][C@H](CC)C(=O)OC 169111626 344345724 /nfs/dbraw/zinc/34/57/24/344345724.db2.gz CDKVKURCQFMUKO-RKDXNWHRSA-N 1 1 185.267 1.492 20 30 ADEDMO C=CC[C@@H](C)[NH2+][C@@H](CC)C(=O)OC 169111552 344345765 /nfs/dbraw/zinc/34/57/65/344345765.db2.gz CDKVKURCQFMUKO-BDAKNGLRSA-N 1 1 185.267 1.492 20 30 ADEDMO C=CCC[N@H+]1CCS[C@H](C)C1 196028937 344355465 /nfs/dbraw/zinc/35/54/65/344355465.db2.gz QPTNWBGRMUAYKC-SECBINFHSA-N 1 1 171.309 2.000 20 30 ADEDMO CC[N@H+](C[C@H](C)C#N)C[C@@H]1CCCO1 218445352 344412246 /nfs/dbraw/zinc/41/22/46/344412246.db2.gz IQHOZXBCRNVLAV-MNOVXSKESA-N 1 1 196.294 1.647 20 30 ADEDMO CC[N@@H+](C[C@H](C)C#N)C[C@@H]1CCCO1 218445352 344412249 /nfs/dbraw/zinc/41/22/49/344412249.db2.gz IQHOZXBCRNVLAV-MNOVXSKESA-N 1 1 196.294 1.647 20 30 ADEDMO COC[C@@H](C)[N@H+](C)C[C@@H](C)C#N 218656663 344414949 /nfs/dbraw/zinc/41/49/49/344414949.db2.gz VALDIZYYBOQUBC-DTWKUNHWSA-N 1 1 170.256 1.113 20 30 ADEDMO COC[C@@H](C)[N@@H+](C)C[C@@H](C)C#N 218656663 344414952 /nfs/dbraw/zinc/41/49/52/344414952.db2.gz VALDIZYYBOQUBC-DTWKUNHWSA-N 1 1 170.256 1.113 20 30 ADEDMO C=CCCCCC[N@@H+](C)CC(=O)OC 219297631 344421889 /nfs/dbraw/zinc/42/18/89/344421889.db2.gz VZAXTGVFCAYQCZ-UHFFFAOYSA-N 1 1 199.294 1.838 20 30 ADEDMO C=CCCCCC[N@H+](C)CC(=O)OC 219297631 344421890 /nfs/dbraw/zinc/42/18/90/344421890.db2.gz VZAXTGVFCAYQCZ-UHFFFAOYSA-N 1 1 199.294 1.838 20 30 ADEDMO CCC[N@@H+](CC)CCNCCC#N 219380829 344422863 /nfs/dbraw/zinc/42/28/63/344422863.db2.gz YKQYXMUCSKURIE-UHFFFAOYSA-N 1 1 183.299 1.222 20 30 ADEDMO CC[N@@H+](C[C@H](C)C#N)C[C@@H]1CCOC1 219362930 344423270 /nfs/dbraw/zinc/42/32/70/344423270.db2.gz GKQVSAJCGPKDAK-MNOVXSKESA-N 1 1 196.294 1.504 20 30 ADEDMO C[C@H]1C[N@@H+](CCCCC#N)[C@@H](C)CO1 219403112 344423670 /nfs/dbraw/zinc/42/36/70/344423670.db2.gz ZAOFETLGOMILED-QWRGUYRKSA-N 1 1 196.294 1.789 20 30 ADEDMO C[C@H]1CO[C@H](C)C[N@H+]1CCCCC#N 219403031 344423723 /nfs/dbraw/zinc/42/37/23/344423723.db2.gz ZAOFETLGOMILED-WDEREUQCSA-N 1 1 196.294 1.789 20 30 ADEDMO CO[C@H]1CCC[N@@H+](CCCCC#N)C1 219565124 344425622 /nfs/dbraw/zinc/42/56/22/344425622.db2.gz WOUAKJZVDDDZQH-NSHDSACASA-N 1 1 196.294 1.791 20 30 ADEDMO CO[C@@H]1CCC[N@@H+](CCCCC#N)C1 219565058 344425728 /nfs/dbraw/zinc/42/57/28/344425728.db2.gz WOUAKJZVDDDZQH-LLVKDONJSA-N 1 1 196.294 1.791 20 30 ADEDMO CC[C@H](C)[N@@H+](C)CCNCCC#N 219712139 344426845 /nfs/dbraw/zinc/42/68/45/344426845.db2.gz XWCOGECVHXPKEH-JTQLQIEISA-N 1 1 183.299 1.220 20 30 ADEDMO CC[C@@H](C)[N@@H+](C)CCNCCC#N 219712065 344427057 /nfs/dbraw/zinc/42/70/57/344427057.db2.gz XWCOGECVHXPKEH-SNVBAGLBSA-N 1 1 183.299 1.220 20 30 ADEDMO C[C@@H](O)CC[N@@H+](C)CC1(CC#N)CC1 219762370 344427481 /nfs/dbraw/zinc/42/74/81/344427481.db2.gz SPPSJKZNKGNACW-SNVBAGLBSA-N 1 1 196.294 1.383 20 30 ADEDMO C[C@H](O)CC[N@@H+](C)CC1(CC#N)CC1 219762437 344427856 /nfs/dbraw/zinc/42/78/56/344427856.db2.gz SPPSJKZNKGNACW-JTQLQIEISA-N 1 1 196.294 1.383 20 30 ADEDMO CC#CC[N@@H+](C)C1CCCC1 220709535 344434647 /nfs/dbraw/zinc/43/46/47/344434647.db2.gz UDMCHJRBVCNVJA-UHFFFAOYSA-N 1 1 151.253 1.884 20 30 ADEDMO N#CCCC[N@H+](CCO)C1CCC1 221167501 344438605 /nfs/dbraw/zinc/43/86/05/344438605.db2.gz NHGKGCMOQORUER-UHFFFAOYSA-N 1 1 182.267 1.137 20 30 ADEDMO N#CCCCC[N@H+](CCO)C1CCC1 221195478 344439094 /nfs/dbraw/zinc/43/90/94/344439094.db2.gz BWFOSZABEFFPHN-UHFFFAOYSA-N 1 1 196.294 1.527 20 30 ADEDMO C#CC[N@@H+]1CCC[C@@H](C)[C@@H]1C 224715896 344472363 /nfs/dbraw/zinc/47/23/63/344472363.db2.gz SMIJFJGWFVFCFO-ZJUUUORDSA-N 1 1 151.253 1.740 20 30 ADEDMO C#CC[N@@H+]1CCC[C@H](C)[C@@H]1C 224715942 344472755 /nfs/dbraw/zinc/47/27/55/344472755.db2.gz SMIJFJGWFVFCFO-UWVGGRQHSA-N 1 1 151.253 1.740 20 30 ADEDMO C[C@H](C#N)C[N@@H+](C)C[C@@H]1C[C@@H]1C 224986258 344475756 /nfs/dbraw/zinc/47/57/56/344475756.db2.gz XBNQTLKSUYWMMQ-UTLUCORTSA-N 1 1 166.268 1.734 20 30 ADEDMO C=C(C)CC[N@@H+]1CCCN(C)CC1 225845083 344488963 /nfs/dbraw/zinc/48/89/63/344488963.db2.gz NXCVEMIRCBJVIB-UHFFFAOYSA-N 1 1 182.311 1.590 20 30 ADEDMO CC[C@H](CC#N)NC[C@H]1CCC[N@H+]1C 226057273 344491526 /nfs/dbraw/zinc/49/15/26/344491526.db2.gz KDNVKGAVLTVYMB-GHMZBOCLSA-N 1 1 195.310 1.362 20 30 ADEDMO CC[C@H](CC#N)[NH2+]C[C@H]1CCCN1C 226057273 344491527 /nfs/dbraw/zinc/49/15/27/344491527.db2.gz KDNVKGAVLTVYMB-GHMZBOCLSA-N 1 1 195.310 1.362 20 30 ADEDMO CC[C@@H](CC#N)NC[C@H]1CCC[N@H+]1C 226057262 344491571 /nfs/dbraw/zinc/49/15/71/344491571.db2.gz KDNVKGAVLTVYMB-WDEREUQCSA-N 1 1 195.310 1.362 20 30 ADEDMO CC[C@@H](CC#N)[NH2+]C[C@H]1CCCN1C 226057262 344491573 /nfs/dbraw/zinc/49/15/73/344491573.db2.gz KDNVKGAVLTVYMB-WDEREUQCSA-N 1 1 195.310 1.362 20 30 ADEDMO C[C@@]1(O)CC[N@@H+](CCCCC#N)C1 226207740 344494857 /nfs/dbraw/zinc/49/48/57/344494857.db2.gz USLVXWQPDJNHPV-SNVBAGLBSA-N 1 1 182.267 1.137 20 30 ADEDMO C[C@]1(O)CC[N@@H+](CCCCC#N)C1 226207748 344495265 /nfs/dbraw/zinc/49/52/65/344495265.db2.gz USLVXWQPDJNHPV-JTQLQIEISA-N 1 1 182.267 1.137 20 30 ADEDMO C[C@H](C#N)C[N@@H+](C)[C@@H]1CCCC[C@H]1O 226243141 344496164 /nfs/dbraw/zinc/49/61/64/344496164.db2.gz HSPBXEWAANKLTH-GMTAPVOTSA-N 1 1 196.294 1.381 20 30 ADEDMO C[C@@H](C#N)C[N@@H+](C)[C@@H]1CCCC[C@H]1O 226243133 344496174 /nfs/dbraw/zinc/49/61/74/344496174.db2.gz HSPBXEWAANKLTH-HBNTYKKESA-N 1 1 196.294 1.381 20 30 ADEDMO CC[N@@H+](CCC#N)[C@@H]1CCCC[C@H]1O 226243083 344496188 /nfs/dbraw/zinc/49/61/88/344496188.db2.gz BIGFPIQCUQPDLN-GHMZBOCLSA-N 1 1 196.294 1.525 20 30 ADEDMO Cc1nc(CC[NH2+]CCC#N)cs1 226387789 344501413 /nfs/dbraw/zinc/50/14/13/344501413.db2.gz XETOUJWZXJDDPW-UHFFFAOYSA-N 1 1 195.291 1.497 20 30 ADEDMO COC[C@@H]1CCC[N@@H+](CCCC#N)C1 226562769 344506748 /nfs/dbraw/zinc/50/67/48/344506748.db2.gz YHPQQOSQLIPEJN-LLVKDONJSA-N 1 1 196.294 1.649 20 30 ADEDMO COC[C@H]1CCC[N@@H+](CCCC#N)C1 226562775 344506790 /nfs/dbraw/zinc/50/67/90/344506790.db2.gz YHPQQOSQLIPEJN-NSHDSACASA-N 1 1 196.294 1.649 20 30 ADEDMO COC[C@H]1CCC[N@H+](CCC#N)C1 226562572 344506926 /nfs/dbraw/zinc/50/69/26/344506926.db2.gz VFZKTDJWWINCCM-JTQLQIEISA-N 1 1 182.267 1.258 20 30 ADEDMO COC[C@H]1CCC[N@@H+](CCC#N)C1 226562572 344506929 /nfs/dbraw/zinc/50/69/29/344506929.db2.gz VFZKTDJWWINCCM-JTQLQIEISA-N 1 1 182.267 1.258 20 30 ADEDMO C[C@H](C#N)CN[C@H]1CC[N@@H+](C)[C@@H](C)C1 226830677 344514792 /nfs/dbraw/zinc/51/47/92/344514792.db2.gz YBGGTNCHVQFKPT-VWYCJHECSA-N 1 1 195.310 1.218 20 30 ADEDMO C[C@@H]1CC[N@@H+](CCCCC#N)[C@@H]1CO 227008129 344519105 /nfs/dbraw/zinc/51/91/05/344519105.db2.gz YEMYXYJCLPPLNN-GHMZBOCLSA-N 1 1 196.294 1.383 20 30 ADEDMO C[C@H]1CC[N@@H+](CCCCC#N)[C@@H]1CO 227008135 344519324 /nfs/dbraw/zinc/51/93/24/344519324.db2.gz YEMYXYJCLPPLNN-WDEREUQCSA-N 1 1 196.294 1.383 20 30 ADEDMO C[N@H+](CCCC#N)CCCCCO 227062881 344520958 /nfs/dbraw/zinc/52/09/58/344520958.db2.gz VPDCFJLNNABGOV-UHFFFAOYSA-N 1 1 184.283 1.385 20 30 ADEDMO C[N@H+](CCCCC#N)CCCCCO 227063031 344521167 /nfs/dbraw/zinc/52/11/67/344521167.db2.gz DDMMDUVJDOUBBN-UHFFFAOYSA-N 1 1 198.310 1.775 20 30 ADEDMO C[C@H](C#N)C[N@H+](C)[C@@H]1CCCOC1 227080181 344521295 /nfs/dbraw/zinc/52/12/95/344521295.db2.gz SJMVRELVBAYSCM-NXEZZACHSA-N 1 1 182.267 1.257 20 30 ADEDMO C[C@H](C#N)C[N@@H+](C)[C@@H]1CCCOC1 227080181 344521298 /nfs/dbraw/zinc/52/12/98/344521298.db2.gz SJMVRELVBAYSCM-NXEZZACHSA-N 1 1 182.267 1.257 20 30 ADEDMO C[C@@H](C#N)C[N@H+](C)[C@@H]1CCCOC1 227080175 344521755 /nfs/dbraw/zinc/52/17/55/344521755.db2.gz SJMVRELVBAYSCM-VHSXEESVSA-N 1 1 182.267 1.257 20 30 ADEDMO C[C@@H](C#N)C[N@@H+](C)[C@@H]1CCCOC1 227080175 344521757 /nfs/dbraw/zinc/52/17/57/344521757.db2.gz SJMVRELVBAYSCM-VHSXEESVSA-N 1 1 182.267 1.257 20 30 ADEDMO C#CCN1CC[C@@H]2[C@H](CCC[N@@H+]2C)C1 227343712 344529203 /nfs/dbraw/zinc/52/92/03/344529203.db2.gz PDQKUMLYKRQZPW-VXGBXAGGSA-N 1 1 192.306 1.036 20 30 ADEDMO N#CCC[NH2+]Cc1cccc(CO)c1 227471890 344531151 /nfs/dbraw/zinc/53/11/51/344531151.db2.gz CHPDUEJSHBWSKI-UHFFFAOYSA-N 1 1 190.246 1.182 20 30 ADEDMO CO[C@@H](C)C[N@H+](C)C[C@@H](C)C#N 227981236 344554027 /nfs/dbraw/zinc/55/40/27/344554027.db2.gz 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229547503 344602280 /nfs/dbraw/zinc/60/22/80/344602280.db2.gz XHPHUMXRSIJFEF-QJPTWQEYSA-N 1 1 194.322 1.471 20 30 ADEDMO C#C[C@H](CC)N[C@@H]1CC[N@@H+](C)[C@@H](C)C1 229547503 344602283 /nfs/dbraw/zinc/60/22/83/344602283.db2.gz XHPHUMXRSIJFEF-QJPTWQEYSA-N 1 1 194.322 1.471 20 30 ADEDMO C[C@@H]1C[C@@H](S)C[N@H+]1C1CC1 229943507 344621036 /nfs/dbraw/zinc/62/10/36/344621036.db2.gz UNNRNXDWFJTBNL-HTRCEHHLSA-N 1 1 157.282 1.541 20 30 ADEDMO C[C@H]1C[C@H](S)C[N@H+]1C1CC1 229943522 344621094 /nfs/dbraw/zinc/62/10/94/344621094.db2.gz UNNRNXDWFJTBNL-XPUUQOCRSA-N 1 1 157.282 1.541 20 30 ADEDMO C[C@@H]1C[C@H](S)C[N@H+]1C1CC1 229943518 344621297 /nfs/dbraw/zinc/62/12/97/344621297.db2.gz UNNRNXDWFJTBNL-SVRRBLITSA-N 1 1 157.282 1.541 20 30 ADEDMO C[C@H]1C[C@@H](S)C[N@H+]1C1CC1 229943512 344621321 /nfs/dbraw/zinc/62/13/21/344621321.db2.gz UNNRNXDWFJTBNL-POYBYMJQSA-N 1 1 157.282 1.541 20 30 ADEDMO CC[N@H+](C[C@H](C)C#N)[C@@H]1CCCOC1 229971465 344621921 /nfs/dbraw/zinc/62/19/21/344621921.db2.gz 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190.246 1.753 20 30 ADEDMO C=CC[N@H+](CCC(=O)N(C)C)C(C)C 917168469 630793309 /nfs/dbraw/zinc/79/33/09/630793309.db2.gz SRKSKQXVOSQFEX-UHFFFAOYSA-N 1 1 198.310 1.361 20 30 ADEDMO C#CC[N@@H+](C)CCc1ccc(F)cc1 919804948 630813643 /nfs/dbraw/zinc/81/36/43/630813643.db2.gz VWPLIFDNINPIRX-UHFFFAOYSA-N 1 1 191.249 1.933 20 30 ADEDMO C#CCC[N@H+]1CCn2cccc2[C@H]1C 920416213 630814502 /nfs/dbraw/zinc/81/45/02/630814502.db2.gz WDFWGGBYMVPKTL-LLVKDONJSA-N 1 1 188.274 1.888 20 30 ADEDMO C#CCC[N@H+]1CCn2cccc2[C@@H]1C 920416217 630815081 /nfs/dbraw/zinc/81/50/81/630815081.db2.gz WDFWGGBYMVPKTL-NSHDSACASA-N 1 1 188.274 1.888 20 30 ADEDMO C=CC[N@H+](CCCNC(C)=O)C(C)C 920781327 630822492 /nfs/dbraw/zinc/82/24/92/630822492.db2.gz NRKMAHKXBNIECT-UHFFFAOYSA-N 1 1 198.310 1.409 20 30 ADEDMO C=CCSCC[NH2+]Cc1c[nH]cn1 163891256 630830089 /nfs/dbraw/zinc/83/00/89/630830089.db2.gz ITNCJQWWPHWUII-UHFFFAOYSA-N 1 1 197.307 1.419 20 30 ADEDMO C#C[C@@H](CC)[NH2+][C@@H](C)c1cnccn1 233895172 630830559 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ZXEDBTIPRFAFFP-JTQLQIEISA-N 1 1 167.252 1.121 20 30 ADEDMO C#CCC[N@@H+]1C[C@H](C)OC(C)(C)C1 82493985 630843552 /nfs/dbraw/zinc/84/35/52/630843552.db2.gz JQYZFUJJFFAKMV-JTQLQIEISA-N 1 1 181.279 1.509 20 30 ADEDMO C#CCC[N@H+](C)CCc1ccncc1 82493824 630843737 /nfs/dbraw/zinc/84/37/37/630843737.db2.gz LLTRPFULFBPYGZ-UHFFFAOYSA-N 1 1 188.274 1.579 20 30 ADEDMO CC[N@H+]1CCC[C@H](S)CC1 83423232 630846063 /nfs/dbraw/zinc/84/60/63/630846063.db2.gz WYBZUCCNARONSE-QMMMGPOBSA-N 1 1 159.298 1.791 20 30 ADEDMO CC(C)=CC[N@H+]1CC[C@@](O)(CC#N)C1 592146958 630848471 /nfs/dbraw/zinc/84/84/71/630848471.db2.gz LJMHNVCJEHFJDQ-NSHDSACASA-N 1 1 194.278 1.303 20 30 ADEDMO CC[N@H+]1CCC[C@@H](S)CC1 83423234 630847231 /nfs/dbraw/zinc/84/72/31/630847231.db2.gz WYBZUCCNARONSE-MRVPVSSYSA-N 1 1 159.298 1.791 20 30 ADEDMO CC(C)=CC[N@H+]1CC[C@](O)(CC#N)C1 592146952 630848483 /nfs/dbraw/zinc/84/84/83/630848483.db2.gz LJMHNVCJEHFJDQ-LLVKDONJSA-N 1 1 194.278 1.303 20 30 ADEDMO C=C(C)C[NH2+]Cc1c[nH]cn1 167459246 630849484 /nfs/dbraw/zinc/84/94/84/630849484.db2.gz KHSMSCYJQBSHAH-UHFFFAOYSA-N 1 1 151.213 1.075 20 30 ADEDMO C#CCC[N@@H+](C)CCCCCO 227112082 630853340 /nfs/dbraw/zinc/85/33/40/630853340.db2.gz RTENJGUSWJILGM-UHFFFAOYSA-N 1 1 169.268 1.104 20 30 ADEDMO C#CCCC[N@@H+]1CC[C@@H](C)[C@@H]1CO 227178671 630853821 /nfs/dbraw/zinc/85/38/21/630853821.db2.gz OKRWOFUCBZVGCL-MNOVXSKESA-N 1 1 181.279 1.103 20 30 ADEDMO C#CCCC[N@@H+]1CC[C@H](C)[C@@H]1CO 227178676 630854622 /nfs/dbraw/zinc/85/46/22/630854622.db2.gz OKRWOFUCBZVGCL-QWRGUYRKSA-N 1 1 181.279 1.103 20 30 ADEDMO C=C(Cl)C[N@@H+](C)CCCCCO 227114601 630855437 /nfs/dbraw/zinc/85/54/37/630855437.db2.gz POPBXPREZVGLTK-UHFFFAOYSA-N 1 1 191.702 1.833 20 30 ADEDMO C=C(Cl)C[N@@H+]1CC[C@@H](C)[C@@H]1CO 227173136 630855865 /nfs/dbraw/zinc/85/58/65/630855865.db2.gz KVTYVXABNNJQNM-APPZFPTMSA-N 1 1 189.686 1.442 20 30 ADEDMO C#CCCC[N@@H+](C)CCCCCO 227112087 630856142 /nfs/dbraw/zinc/85/61/42/630856142.db2.gz AVPAMCWSQZQMKD-UHFFFAOYSA-N 1 1 183.295 1.494 20 30 ADEDMO C#CCCCC[NH2+][C@H](CC)C(=O)OC 228728163 630863727 /nfs/dbraw/zinc/86/37/27/630863727.db2.gz GIQZEGUYZDGMGS-SNVBAGLBSA-N 1 1 197.278 1.331 20 30 ADEDMO C#CCCCC[NH2+][C@@H](CC)C(=O)OC 228728154 630865176 /nfs/dbraw/zinc/86/51/76/630865176.db2.gz GIQZEGUYZDGMGS-JTQLQIEISA-N 1 1 197.278 1.331 20 30 ADEDMO C#C[C@H](CC)[NH2+]Cc1csc(C)n1 229517583 630866763 /nfs/dbraw/zinc/86/67/63/630866763.db2.gz CVVVUONAUYMRGV-SECBINFHSA-N 1 1 194.303 1.953 20 30 ADEDMO C#C[C@H](CC)[NH2+]Cc1nc(C)cs1 229515726 630866913 /nfs/dbraw/zinc/86/69/13/630866913.db2.gz SEATVCCIYJDSMT-SECBINFHSA-N 1 1 194.303 1.953 20 30 ADEDMO C=CC[N@@H+]1CC[C@H](N(C)C(=O)CC)C1 1032845161 630867202 /nfs/dbraw/zinc/86/72/02/630867202.db2.gz PUAGHNJQMSBJDB-JTQLQIEISA-N 1 1 196.294 1.115 20 30 ADEDMO C#C[C@@H](C)[NH2+]Cc1nc(C)cs1 229515741 630867655 /nfs/dbraw/zinc/86/76/55/630867655.db2.gz VTXUNGVJJUHXDM-SSDOTTSWSA-N 1 1 180.276 1.563 20 30 ADEDMO C=CCC[N@@H+]1CC[C@H](N(C)C(C)=O)C1 1032847047 630867755 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