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571872062 /nfs/dbraw/zinc/87/20/62/571872062.db2.gz RPBBOIDWCDMOFM-SECBINFHSA-N -1 1 199.250 0.736 10 30 ACEEMM Cc1cc(=O)[n-]c(N)c1C#N 39051412 571872551 /nfs/dbraw/zinc/87/25/51/571872551.db2.gz GQWOSWFOAMNCLO-UHFFFAOYSA-N -1 1 149.153 0.137 10 30 ACEEMM C[C@H](N)C(=O)c1ccc([O-])c(C#N)c1 214590777 571875556 /nfs/dbraw/zinc/87/55/56/571875556.db2.gz UYJZVWVIOVRWAE-LURJTMIESA-N -1 1 190.202 0.794 10 30 ACEEMM CNCC(=O)c1ccc([O-])c(C#N)c1 214590486 571876816 /nfs/dbraw/zinc/87/68/16/571876816.db2.gz FNFMBFDQNWHVST-UHFFFAOYSA-N -1 1 190.202 0.666 10 30 ACEEMM C[C@@H](N)C(=O)c1ccc([O-])c(C#N)c1 214590840 571877530 /nfs/dbraw/zinc/87/75/30/571877530.db2.gz UYJZVWVIOVRWAE-ZCFIWIBFSA-N -1 1 190.202 0.794 10 30 ACEEMM C#CC(C)(C)N[C@H](COC)C(=O)[O-] 234682384 571877659 /nfs/dbraw/zinc/87/76/59/571877659.db2.gz QYFLNMFNRUQTPO-SSDOTTSWSA-N -1 1 185.223 0.087 10 30 ACEEMM C=C(Cl)CN[C@H](COC)C(=O)[O-] 234689174 571888387 /nfs/dbraw/zinc/88/83/87/571888387.db2.gz SOYUUAFVLQSQOR-ZCFIWIBFSA-N -1 1 193.630 0.428 10 30 ACEEMM CC([O-])=C1C(=O)[C@H]2CCCN2C1=O 39116595 571892052 /nfs/dbraw/zinc/89/20/52/571892052.db2.gz XVQFPQDFUXBWIJ-LUFONEFESA-N -1 1 181.191 0.392 10 30 ACEEMM N#C/C(=N/[O-])[C@@H]1C[N@H+]2CC[C@H]1C2 39082134 571895707 /nfs/dbraw/zinc/89/57/07/571895707.db2.gz BISDCBCGEPGMMY-YSONSXHQSA-N -1 1 165.196 0.292 10 30 ACEEMM C=C[C@H](NCC(=C)Cl)C(=O)[O-] 301052859 571900445 /nfs/dbraw/zinc/90/04/45/571900445.db2.gz WZQRJHXQEOVNPF-LURJTMIESA-N -1 1 175.615 0.968 10 30 ACEEMM C#CC(C)(C)N[C@@H](COC)C(=O)[O-] 234728745 571907490 /nfs/dbraw/zinc/90/74/90/571907490.db2.gz QYFLNMFNRUQTPO-ZETCQYMHSA-N -1 1 185.223 0.087 10 30 ACEEMM CC(C(/C=C\C(=O)[O-])=NO)[N+](=O)[O-] 687807649 571909980 /nfs/dbraw/zinc/90/99/80/571909980.db2.gz UDGJCCQDNAPNQJ-GQAUHQENSA-N -1 1 188.139 0.123 10 30 ACEEMM C=C(Cl)CN[C@@H](COC)C(=O)[O-] 234734096 571916479 /nfs/dbraw/zinc/91/64/79/571916479.db2.gz SOYUUAFVLQSQOR-LURJTMIESA-N -1 1 193.630 0.428 10 30 ACEEMM CC1=C([O-])C(=O)C(C)(C)C1=O 39270149 571919007 /nfs/dbraw/zinc/91/90/07/571919007.db2.gz DPUQCBPKEVGMGW-UHFFFAOYSA-N -1 1 154.165 0.996 10 30 ACEEMM C[C@@H](CN(C)[C@@H](C)CC#N)C(=O)[O-] 220923519 571936869 /nfs/dbraw/zinc/93/68/69/571936869.db2.gz CZTZOGIPXJDEFH-YUMQZZPRSA-N -1 1 184.239 0.941 10 30 ACEEMM CC1(C)C(=O)C=C([O-])C1=O 32218105 571971072 /nfs/dbraw/zinc/97/10/72/571971072.db2.gz AGSAIAHSAKFMJN-UHFFFAOYSA-N -1 1 140.138 0.606 10 30 ACEEMM CCCC(=O)C1=C([O-])C[C@@H](O)CC1=O 13380296 571981298 /nfs/dbraw/zinc/98/12/98/571981298.db2.gz AYPZPAWTWLZVCJ-LURJTMIESA-N -1 1 198.218 0.892 10 30 ACEEMM CCCC(=O)C1=C([O-])C[C@H](O)CC1=O 13380296 571981300 /nfs/dbraw/zinc/98/13/00/571981300.db2.gz AYPZPAWTWLZVCJ-LURJTMIESA-N -1 1 198.218 0.892 10 30 ACEEMM CCC1C(O)=C(O)C(=O)C1C 207030033 571995281 /nfs/dbraw/zinc/99/52/81/571995281.db2.gz VNTNLYJGTQCPPT-YUMQZZPRSA-N -1 1 156.181 0.017 10 30 ACEEMM CCC1C(O)=C(O)C(=O)C1C 207029992 571995776 /nfs/dbraw/zinc/99/57/76/571995776.db2.gz VNTNLYJGTQCPPT-SFYZADRCSA-N -1 1 156.181 0.017 10 30 ACEEMM C=C[C@H](C)N1CCO[C@](C)(C(=O)[O-])C1 711509056 571995907 /nfs/dbraw/zinc/99/59/07/571995907.db2.gz KYEUDFOSJVRSKT-WPRPVWTQSA-N -1 1 199.250 0.736 10 30 ACEEMM C=C[C@@H](C)N1CCO[C@](C)(C(=O)[O-])C1 711509052 571997059 /nfs/dbraw/zinc/99/70/59/571997059.db2.gz KYEUDFOSJVRSKT-SCZZXKLOSA-N -1 1 199.250 0.736 10 30 ACEEMM C=C[C@@H](C)N1CCO[C@@](C)(C(=O)[O-])C1 711509048 571997168 /nfs/dbraw/zinc/99/71/68/571997168.db2.gz KYEUDFOSJVRSKT-PSASIEDQSA-N -1 1 199.250 0.736 10 30 ACEEMM C=C(CCN1CCOCC1)C(=O)[O-] 114066352 571997652 /nfs/dbraw/zinc/99/76/52/571997652.db2.gz UCGBSSCGJKSPAR-UHFFFAOYSA-N -1 1 185.223 0.350 10 30 ACEEMM CCC[C@H](C#N)NC(=O)c1cnn[nH]1 82382567 572023820 /nfs/dbraw/zinc/02/38/20/572023820.db2.gz FYUQPADXPBVXGM-ZCFIWIBFSA-N -1 1 193.210 0.227 10 30 ACEEMM CCC[C@@H](C#N)NC(=O)c1cnn[nH]1 82382566 572023971 /nfs/dbraw/zinc/02/39/71/572023971.db2.gz FYUQPADXPBVXGM-LURJTMIESA-N -1 1 193.210 0.227 10 30 ACEEMM N#C[C@@H]1CCc2[n-][nH]c(=O)c2C1 75545662 572026569 /nfs/dbraw/zinc/02/65/69/572026569.db2.gz AENXGQREUPMPHR-RXMQYKEDSA-N -1 1 163.180 0.744 10 30 ACEEMM C[C@H](CC(=O)[O-])N(C)CCC#N 35752039 572037328 /nfs/dbraw/zinc/03/73/28/572037328.db2.gz DJMRRQJJDBTGIL-SSDOTTSWSA-N -1 1 170.212 0.695 10 30 ACEEMM CC(=O)Cc1oc(C)cc1[O-] 34161277 572059039 /nfs/dbraw/zinc/05/90/39/572059039.db2.gz PYLHYKGJGCTTSS-MRVPVSSYSA-N -1 1 154.165 0.837 10 30 ACEEMM N#Cc1c(O)c(O)c([O-])c(O)c1O 34141324 572059264 /nfs/dbraw/zinc/05/92/64/572059264.db2.gz BZMWYVQJKXCMQK-UHFFFAOYSA-N -1 1 183.119 0.086 10 30 ACEEMM N#Cc1cc(O)c([O-])c(O)c1O 34141322 572059638 /nfs/dbraw/zinc/05/96/38/572059638.db2.gz FCMKUVQNNKLVHF-UHFFFAOYSA-N -1 1 167.120 0.381 10 30 ACEEMM O=C1C=C([O-])c2[nH]ccc2C1=O 34239666 572066037 /nfs/dbraw/zinc/06/60/37/572066037.db2.gz PSSBSFKHHIPASL-UHFFFAOYSA-N -1 1 163.132 0.836 10 30 ACEEMM C[P@](=O)([O-])CCC=O 34242598 572066778 /nfs/dbraw/zinc/06/67/78/572066778.db2.gz HXOUYDWUOGCSAJ-UHFFFAOYSA-N -1 1 136.087 0.476 10 30 ACEEMM COC(=O)c1n[n-]nc1N=[N+]=[N-] 34413335 572080116 /nfs/dbraw/zinc/08/01/16/572080116.db2.gz QNHNEWISVAGJBA-UHFFFAOYSA-N -1 1 168.116 0.533 10 30 ACEEMM CC(C)[C@@H]1NCCC(=O)N1[O-] 34528146 572090989 /nfs/dbraw/zinc/09/09/89/572090989.db2.gz HOZUSVJKQORWGA-SSDOTTSWSA-N -1 1 158.201 0.180 10 30 ACEEMM CC(C)[C@@H]1NC(C)(C)N([O-])C1=O 238167243 572091533 /nfs/dbraw/zinc/09/15/33/572091533.db2.gz DPULOXTUUXOZOQ-LURJTMIESA-N -1 1 172.228 0.568 10 30 ACEEMM C#CC(C)(C)N[C@@H](C=C)C(=O)[O-] 300934825 572092181 /nfs/dbraw/zinc/09/21/81/572092181.db2.gz CIAOPEDZXODIOK-ZETCQYMHSA-N -1 1 167.208 0.627 10 30 ACEEMM C#CC(C)(C)N[C@H](C=C)C(=O)[O-] 300934824 572093806 /nfs/dbraw/zinc/09/38/06/572093806.db2.gz CIAOPEDZXODIOK-SSDOTTSWSA-N -1 1 167.208 0.627 10 30 ACEEMM CC1(C)C(=O)N([O-])C(C)(C)C1=O 238255242 572097560 /nfs/dbraw/zinc/09/75/60/572097560.db2.gz QKKFTJXZCWZSIB-UHFFFAOYSA-N -1 1 171.196 0.592 10 30 ACEEMM C#C[C@H](N[C@@H](COC)C(=O)[O-])C(C)C 300939116 572111154 /nfs/dbraw/zinc/11/11/54/572111154.db2.gz ONOOCDOOYYVILP-IUCAKERBSA-N -1 1 199.250 0.333 10 30 ACEEMM C#C[C@@H](N[C@H](COC)C(=O)[O-])C(C)C 300939118 572110619 /nfs/dbraw/zinc/11/06/19/572110619.db2.gz ONOOCDOOYYVILP-RKDXNWHRSA-N -1 1 199.250 0.333 10 30 ACEEMM C#C[C@@H](N[C@@H](COC)C(=O)[O-])C(C)C 300939113 572111460 /nfs/dbraw/zinc/11/14/60/572111460.db2.gz ONOOCDOOYYVILP-BDAKNGLRSA-N -1 1 199.250 0.333 10 30 ACEEMM C#C[C@H](N[C@H](COC)C(=O)[O-])C(C)C 300939115 572112279 /nfs/dbraw/zinc/11/22/79/572112279.db2.gz ONOOCDOOYYVILP-DTWKUNHWSA-N -1 1 199.250 0.333 10 30 ACEEMM C=C[C@H](C(=O)[O-])N(CCO)C1CC1 300944240 572113794 /nfs/dbraw/zinc/11/37/94/572113794.db2.gz DXMQMVHUICVZQV-MRVPVSSYSA-N -1 1 185.223 0.082 10 30 ACEEMM C=C1[C@H](O)CO[C@@]1([O-])C(F)(F)F 35068674 572117112 /nfs/dbraw/zinc/11/71/12/572117112.db2.gz SQFXITQLBMBNNN-RFZPGFLSSA-N -1 1 184.113 0.185 10 30 ACEEMM O=C1c2ccccc2C[C@H](O)N1[O-] 238676114 572119599 /nfs/dbraw/zinc/11/95/99/572119599.db2.gz GSHKORATHNWJGV-QMMMGPOBSA-N -1 1 179.175 0.393 10 30 ACEEMM O=C1[C@@H]2CCCC[C@@H]2[C@@H](O)N1[O-] 238723083 572122076 /nfs/dbraw/zinc/12/20/76/572122076.db2.gz ODAOGGQITXECRW-RRKCRQDMSA-N -1 1 171.196 0.343 10 30 ACEEMM O=C1[C@@H](O)CC2(CCCC2)N1[O-] 238723816 572122358 /nfs/dbraw/zinc/12/23/58/572122358.db2.gz OFILCJPQZIENOE-LURJTMIESA-N -1 1 171.196 0.282 10 30 ACEEMM O=C1N[C@H](c2cccs2)C(=O)N1[O-] 238708467 572122596 /nfs/dbraw/zinc/12/25/96/572122596.db2.gz YHGNKZZBCIGJMO-RXMQYKEDSA-N -1 1 198.203 0.730 10 30 ACEEMM O=C1c2ccccc2C[C@@H](O)N1[O-] 238719861 572122688 /nfs/dbraw/zinc/12/26/88/572122688.db2.gz GSHKORATHNWJGV-MRVPVSSYSA-N -1 1 179.175 0.393 10 30 ACEEMM O=C1[C@H](O)CC2(CCCC2)N1[O-] 238709012 572122788 /nfs/dbraw/zinc/12/27/88/572122788.db2.gz OFILCJPQZIENOE-ZCFIWIBFSA-N -1 1 171.196 0.282 10 30 ACEEMM O=C1[C@@H]2CCCC[C@H]2[C@@H](O)N1[O-] 238721852 572122984 /nfs/dbraw/zinc/12/29/84/572122984.db2.gz ODAOGGQITXECRW-FSDSQADBSA-N -1 1 171.196 0.343 10 30 ACEEMM O=C1N[C@@H](c2cccs2)C(=O)N1[O-] 238708451 572123115 /nfs/dbraw/zinc/12/31/15/572123115.db2.gz YHGNKZZBCIGJMO-YFKPBYRVSA-N -1 1 198.203 0.730 10 30 ACEEMM C=C(CSc1nnc(C)[nH]1)C(=O)[O-] 69907209 572157065 /nfs/dbraw/zinc/15/70/65/572157065.db2.gz TWCNPYVVBDFJPJ-UHFFFAOYSA-N -1 1 199.235 0.846 10 30 ACEEMM C=C(CSc1nc(C)n[nH]1)C(=O)[O-] 69907209 572157068 /nfs/dbraw/zinc/15/70/68/572157068.db2.gz TWCNPYVVBDFJPJ-UHFFFAOYSA-N -1 1 199.235 0.846 10 30 ACEEMM C=C(CN1CCOC[C@@H]1CC)C(=O)[O-] 69907632 572158285 /nfs/dbraw/zinc/15/82/85/572158285.db2.gz FYWHDNHOQFSFAG-VIFPVBQESA-N -1 1 199.250 0.738 10 30 ACEEMM C=C(CN1CCO[C@H](CC)C1)C(=O)[O-] 69907593 572158310 /nfs/dbraw/zinc/15/83/10/572158310.db2.gz JIOHXACUQJDHFF-SECBINFHSA-N -1 1 199.250 0.738 10 30 ACEEMM C=C(CN1CCO[C@@H](CC)C1)C(=O)[O-] 69907594 572158636 /nfs/dbraw/zinc/15/86/36/572158636.db2.gz JIOHXACUQJDHFF-VIFPVBQESA-N -1 1 199.250 0.738 10 30 ACEEMM C#CCO[N-]C(=O)CCC(F)F 393346538 572169349 /nfs/dbraw/zinc/16/93/49/572169349.db2.gz DLQWXFLYZGKSFY-UHFFFAOYSA-N -1 1 177.150 0.713 10 30 ACEEMM N#Cc1c[n-]c(C#N)n1 112932677 572181479 /nfs/dbraw/zinc/18/14/79/572181479.db2.gz UZCKLQXZEPNEKR-UHFFFAOYSA-N -1 1 118.099 0.153 10 30 ACEEMM COC1=CC(=O)C([O-])=C(C)C1=O 43606110 572202503 /nfs/dbraw/zinc/20/25/03/572202503.db2.gz KGGCKPCQFGNZTC-UHFFFAOYSA-N -1 1 168.148 0.501 10 30 biogenic ACEEMM C[C@@H](C(=O)[O-])n1cc[nH+]c1C=N[O-] 393352422 572204548 /nfs/dbraw/zinc/20/45/48/572204548.db2.gz ZKJGHISAUSDYRI-YFKPBYRVSA-N -1 1 183.167 0.337 10 30 ACEEMM CC1=C(C)C(=O)C([O-])=CC1=O 36437684 572209813 /nfs/dbraw/zinc/20/98/13/572209813.db2.gz HTNLYEAVUQIHIL-UHFFFAOYSA-N -1 1 152.149 0.917 10 30 ACEEMM Cc1[n-][nH]c(=O)c1CC#N 20216456 572212102 /nfs/dbraw/zinc/21/21/02/572212102.db2.gz PYHFVSMOXBINFN-UHFFFAOYSA-N -1 1 137.142 0.490 10 30 ACEEMM Cc1cc(=O)[n-]c(SCC=O)n1 43803958 572217268 /nfs/dbraw/zinc/21/72/68/572217268.db2.gz LELNZJCYBUBKFE-UHFFFAOYSA-N -1 1 184.220 0.369 10 30 ACEEMM C=CCOC(=O)N[C@H](C)c1nn[n-]n1 70587710 572239240 /nfs/dbraw/zinc/23/92/40/572239240.db2.gz HVHVNOASNUKKOZ-RXMQYKEDSA-N -1 1 197.198 0.173 10 30 ACEEMM C=CCOC(=O)N[C@@H](C)c1nn[n-]n1 70587709 572240141 /nfs/dbraw/zinc/24/01/41/572240141.db2.gz HVHVNOASNUKKOZ-YFKPBYRVSA-N -1 1 197.198 0.173 10 30 ACEEMM CC(C=O)=CCC=NS(=O)(=O)[O-] 307989765 572346312 /nfs/dbraw/zinc/34/63/12/572346312.db2.gz VWVGPQLYBYARPU-GGSGEBCOSA-N -1 1 191.208 0.878 10 30 ACEEMM CC(C=O)=CCC=NS(=O)(=O)[O-] 307989761 572347131 /nfs/dbraw/zinc/34/71/31/572347131.db2.gz VWVGPQLYBYARPU-GDKXAQPSSA-N -1 1 191.208 0.878 10 30 ACEEMM CC(C=O)=CCC=NS(=O)(=O)[O-] 307989770 572347165 /nfs/dbraw/zinc/34/71/65/572347165.db2.gz VWVGPQLYBYARPU-HMUXPNFISA-N -1 1 191.208 0.878 10 30 ACEEMM N#CCC[P@@](=O)([O-])OCCO 238646963 572352543 /nfs/dbraw/zinc/35/25/43/572352543.db2.gz MGJNQMLPLDOTDE-UHFFFAOYSA-N -1 1 179.112 0.094 10 30 ACEEMM C#CCCSc1nc(=O)[n-]n1C 307171203 572356628 /nfs/dbraw/zinc/35/66/28/572356628.db2.gz GUWKWRMFESJNNY-UHFFFAOYSA-N -1 1 183.236 0.224 10 30 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DSJZEKKXIOLLNV-UHFFFAOYSA-N -1 1 192.178 0.264 10 30 ACEEMM C[C@@H](ON=O)C(/C=C/C(=O)[O-])=N\O 308018778 572419642 /nfs/dbraw/zinc/41/96/42/572419642.db2.gz NIPRUPDORJACLJ-ZNQXADTMSA-N -1 1 188.139 0.544 10 30 ACEEMM C[C@H](ON=O)C(/C=C/C(=O)[O-])=N\O 308018777 572421822 /nfs/dbraw/zinc/42/18/22/572421822.db2.gz NIPRUPDORJACLJ-RVXAFTGRSA-N -1 1 188.139 0.544 10 30 ACEEMM Cc1nc[nH]c1C=NCCC(=O)[O-] 308038085 572471061 /nfs/dbraw/zinc/47/10/61/572471061.db2.gz YSKUXYLVXKKACN-RUDMXATFSA-N -1 1 181.195 0.612 10 30 ACEEMM C#CCOC(=O)[N-]C(=O)OCC 238271464 572496026 /nfs/dbraw/zinc/49/60/26/572496026.db2.gz BLTQVHRVKJYRLA-UHFFFAOYSA-N -1 1 171.152 0.502 10 30 ACEEMM CCC[C@@H]1NC(=O)C(=C(C)[O-])C1=O 308042139 572501318 /nfs/dbraw/zinc/50/13/18/572501318.db2.gz BQIACYFOTCPWRP-ZHURGCMGSA-N -1 1 183.207 0.686 10 30 ACEEMM CC(=O)Nc1nccc(C=N[O-])n1 308045152 572513075 /nfs/dbraw/zinc/51/30/75/572513075.db2.gz FTAFYYNGXLLSKJ-UHFFFAOYSA-N -1 1 180.167 0.243 10 30 ACEEMM C#CCN[C@](COC)(C(=O)[O-])C(C)C 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SYCASCRINKOCGR-SECBINFHSA-N -1 1 197.234 0.185 10 30 ACEEMM N#CCCN1CC[C@@H](CC(=O)[O-])C1 84380784 572536733 /nfs/dbraw/zinc/53/67/33/572536733.db2.gz PANJLKBMEICZTI-QMMMGPOBSA-N -1 1 182.223 0.697 10 30 ACEEMM C=C[C@H](C)N1CCOC[C@@H]1CC(=O)[O-] 87507605 572537878 /nfs/dbraw/zinc/53/78/78/572537878.db2.gz ARCSEIYPLVWACB-IUCAKERBSA-N -1 1 199.250 0.736 10 30 ACEEMM CSCCSC(=N[O-])C(N)=O 307792052 572538362 /nfs/dbraw/zinc/53/83/62/572538362.db2.gz HBUKZRYJVYNCJI-UHFFFAOYSA-N -1 1 194.281 0.356 10 30 ACEEMM CN(O)C(=O)[C@H](N)Cc1ccccc1 238295474 572538435 /nfs/dbraw/zinc/53/84/35/572538435.db2.gz WYINSMDUOWPBOC-SECBINFHSA-N -1 1 194.234 0.404 10 30 ACEEMM CN(O)C(=O)[C@@H](N)Cc1ccccc1 238295349 572539492 /nfs/dbraw/zinc/53/94/92/572539492.db2.gz WYINSMDUOWPBOC-VIFPVBQESA-N -1 1 194.234 0.404 10 30 ACEEMM C#CCN[C@]1(C(=O)[O-])C[C@@H](C)O[C@@H]1C 307514085 572544003 /nfs/dbraw/zinc/54/40/03/572544003.db2.gz GDWOMAAYYWDAIS-NQMVMOMDSA-N -1 1 197.234 0.230 10 30 ACEEMM CCO[P@](=O)([O-])CNCC#N 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NDRUXCOCVSPMRW-QMMMGPOBSA-N -1 1 199.250 0.927 10 30 ACEEMM C#CCN[C@]1(C(=O)[O-])C[C@@H](C)O[C@H]1C 307514082 572582225 /nfs/dbraw/zinc/58/22/25/572582225.db2.gz GDWOMAAYYWDAIS-KHQFGBGNSA-N -1 1 197.234 0.230 10 30 ACEEMM C=CC[N@H+](CCC(=O)[O-])CC(=O)[O-] 71737000 572582498 /nfs/dbraw/zinc/58/24/98/572582498.db2.gz IKTPWQMWNWSLMR-UHFFFAOYSA-N -1 1 187.195 0.034 10 30 ACEEMM C=C(CN1CCO[C@@H](C)[C@H]1C)C(=O)[O-] 307592396 572583822 /nfs/dbraw/zinc/58/38/22/572583822.db2.gz DXSBCHOQHQRLRZ-BDAKNGLRSA-N -1 1 199.250 0.736 10 30 ACEEMM C#CCN[C@]1(C(=O)[O-])COCC1(C)C 306231888 572583871 /nfs/dbraw/zinc/58/38/71/572583871.db2.gz IGVGMFXRMYBIQG-JTQLQIEISA-N -1 1 197.234 0.089 10 30 ACEEMM C=C(CN1CCO[C@H](C)[C@H]1C)C(=O)[O-] 307592399 572585336 /nfs/dbraw/zinc/58/53/36/572585336.db2.gz DXSBCHOQHQRLRZ-RKDXNWHRSA-N -1 1 199.250 0.736 10 30 ACEEMM C#CCN[C@@]1(C(=O)[O-])COCC1(C)C 306231896 572592331 /nfs/dbraw/zinc/59/23/31/572592331.db2.gz IGVGMFXRMYBIQG-SNVBAGLBSA-N -1 1 197.234 0.089 10 30 ACEEMM CCSC(=N[O-])C(=O)NC 307838083 572593260 /nfs/dbraw/zinc/59/32/60/572593260.db2.gz WXQGPVKZHRHDHI-UHFFFAOYSA-N -1 1 162.214 0.273 10 30 ACEEMM CC[C@@H](C)C(=N[O-])C(N)=O 307838830 572594702 /nfs/dbraw/zinc/59/47/02/572594702.db2.gz QKVJIHVRNWGAAO-SCSAIBSYSA-N -1 1 144.174 0.348 10 30 ACEEMM CC[C@H](C)C(=N[O-])C(N)=O 307838829 572595347 /nfs/dbraw/zinc/59/53/47/572595347.db2.gz QKVJIHVRNWGAAO-BYPYZUCNSA-N -1 1 144.174 0.348 10 30 ACEEMM CSc1nc(CC#N)cc(=O)[n-]1 74302476 572600054 /nfs/dbraw/zinc/60/00/54/572600054.db2.gz NGWINLFWZAFQPJ-UHFFFAOYSA-N -1 1 181.220 0.970 10 30 ACEEMM CNC(=O)C(=N[O-])C(C)C 307843286 572600170 /nfs/dbraw/zinc/60/01/70/572600170.db2.gz MGDKBVZFOGQQTL-UHFFFAOYSA-N -1 1 144.174 0.219 10 30 ACEEMM Cc1[nH]c(=S)[n-]c(=O)c1C#N 196515209 572600503 /nfs/dbraw/zinc/60/05/03/572600503.db2.gz GKXYINDEGMVTOE-UHFFFAOYSA-N -1 1 167.193 0.613 10 30 ACEEMM C#CCN[C@]1(C(=O)[O-])C[C@H](C)O[C@H]1C 307514088 572601099 /nfs/dbraw/zinc/60/10/99/572601099.db2.gz 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572616883 /nfs/dbraw/zinc/61/68/83/572616883.db2.gz VSMUEPJWSTYCQE-UHFFFAOYSA-N -1 1 167.208 0.858 10 30 ACEEMM C=C(CNCc1nccn1C)C(=O)[O-] 236084767 572617291 /nfs/dbraw/zinc/61/72/91/572617291.db2.gz IWEXVHAGHIIYRT-UHFFFAOYSA-N -1 1 195.222 0.151 10 30 ACEEMM N#Cc1cc([O-])c2occ(O)c2c1 714114796 572628918 /nfs/dbraw/zinc/62/89/18/572628918.db2.gz VCQYJCXCZVJHHO-UHFFFAOYSA-N -1 1 175.143 0.839 10 30 ACEEMM CSCS/C(=N\[O-])C(N)=O 238369611 572633802 /nfs/dbraw/zinc/63/38/02/572633802.db2.gz ZAWRKMIKJLRAJE-XQRVVYSFSA-N -1 1 180.254 0.313 10 30 ACEEMM C[C@H](C#N)Sc1nc(N)cc(=O)[n-]1 48101553 572636897 /nfs/dbraw/zinc/63/68/97/572636897.db2.gz VOEZHOYZEXFNFK-SCSAIBSYSA-N -1 1 196.235 0.356 10 30 ACEEMM N#Cc1c(N)ccc2occ([O-])c12 714116190 572637155 /nfs/dbraw/zinc/63/71/55/572637155.db2.gz SVZMRBCJJQNHQT-UHFFFAOYSA-N -1 1 174.159 0.716 10 30 ACEEMM N#CCC[N-]S(=O)(=O)C(F)F 54157706 572638606 /nfs/dbraw/zinc/63/86/06/572638606.db2.gz VYMHXWCVPBJKSP-UHFFFAOYSA-N -1 1 184.167 0.042 10 30 ACEEMM CCS(=O)(=O)[C@H](C)C(C)=N[O-] 307852876 572643268 /nfs/dbraw/zinc/64/32/68/572643268.db2.gz BEKIJPDIYGUEOB-ZCFIWIBFSA-N -1 1 179.241 0.660 10 30 ACEEMM CCS(=O)(=O)[C@@H](C)C(C)=N[O-] 307852870 572643922 /nfs/dbraw/zinc/64/39/22/572643922.db2.gz BEKIJPDIYGUEOB-LURJTMIESA-N -1 1 179.241 0.660 10 30 ACEEMM C#CCN[C@@]1(C(=O)[O-])CCOC1(C)C 306473686 572647932 /nfs/dbraw/zinc/64/79/32/572647932.db2.gz VEHLAIQGYAIOOS-SNVBAGLBSA-N -1 1 197.234 0.232 10 30 ACEEMM O=C1OC2=C(CCC2)C1=N[O-] 307851887 572648125 /nfs/dbraw/zinc/64/81/25/572648125.db2.gz ANUHNOFHZAYJRP-UHFFFAOYSA-N -1 1 153.137 0.811 10 30 ACEEMM N#Cc1ccc2c(c1[O-])C(=O)CO2 714118920 572649589 /nfs/dbraw/zinc/64/95/89/572649589.db2.gz AWEAPEOEZZGFSI-UHFFFAOYSA-N -1 1 175.143 0.839 10 30 ACEEMM C=C[C@@H](NCC(=C)Cl)C(=O)[O-] 301052860 572652017 /nfs/dbraw/zinc/65/20/17/572652017.db2.gz WZQRJHXQEOVNPF-ZCFIWIBFSA-N -1 1 175.615 0.968 10 30 ACEEMM C#CCON=c1cc(OC)nc[n-]1 306416138 572655882 /nfs/dbraw/zinc/65/58/82/572655882.db2.gz QZTUKPIYRANHHH-UHFFFAOYSA-N -1 1 179.179 0.462 10 30 ACEEMM C#C[C@@H](C)N[C@H](C=C)C(=O)[O-] 301044049 572657260 /nfs/dbraw/zinc/65/72/60/572657260.db2.gz MAVBMVPAMGFNDZ-RNFRBKRXSA-N -1 1 153.181 0.237 10 30 ACEEMM C#CCO[N-]C(=O)CCC=C 307858306 572659141 /nfs/dbraw/zinc/65/91/41/572659141.db2.gz FMBBDJLFBNYNBR-UHFFFAOYSA-N -1 1 153.181 0.634 10 30 ACEEMM C=CC[NH2+][C@@H](C)CP(=O)([O-])[O-] 238386700 572664279 /nfs/dbraw/zinc/66/42/79/572664279.db2.gz DDHWJHYPMMXSRB-LURJTMIESA-N -1 1 179.156 0.328 10 30 ACEEMM C#CCON=c1nc(C)[n-]cc1C#N 306468735 572664534 /nfs/dbraw/zinc/66/45/34/572664534.db2.gz NIAJCTJGJWCHDG-UHFFFAOYSA-N -1 1 188.190 0.633 10 30 ACEEMM O=C[C@H]1CCCc2c1[n-][nH]c2=O 74338306 572666979 /nfs/dbraw/zinc/66/69/79/572666979.db2.gz RQSRQNCNMUAPLF-RXMQYKEDSA-N -1 1 166.180 0.734 10 30 ACEEMM O=C[C@@H]1CCCc2c1[n-][nH]c2=O 74338303 572667113 /nfs/dbraw/zinc/66/71/13/572667113.db2.gz RQSRQNCNMUAPLF-YFKPBYRVSA-N -1 1 166.180 0.734 10 30 ACEEMM C=C(CN1CC[N@H+]2CC[C@H]1C2)C(=O)[O-] 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0.232 10 30 ACEEMM C#CC[N@@H+](CC(=O)[O-])[C@@H](CC)COC 86156504 572874212 /nfs/dbraw/zinc/87/42/12/572874212.db2.gz VPOCYIHLZNJDOU-VIFPVBQESA-N -1 1 199.250 0.431 10 30 ACEEMM C#CCN(CC(=O)[O-])[C@@H](CC)COC 86156504 572874216 /nfs/dbraw/zinc/87/42/16/572874216.db2.gz VPOCYIHLZNJDOU-VIFPVBQESA-N -1 1 199.250 0.431 10 30 ACEEMM C#CCN(CCCCCO)CC(=O)[O-] 86140537 572874276 /nfs/dbraw/zinc/87/42/76/572874276.db2.gz HTGFOHBOJHOEBR-UHFFFAOYSA-N -1 1 199.250 0.169 10 30 ACEEMM C#CCN(CCCOCC)CC(=O)[O-] 86140525 572874473 /nfs/dbraw/zinc/87/44/73/572874473.db2.gz BESOEAYBIRRPAF-UHFFFAOYSA-N -1 1 199.250 0.433 10 30 ACEEMM C#CCN(CCCC)CC(=O)[O-] 86140627 572874757 /nfs/dbraw/zinc/87/47/57/572874757.db2.gz KFOJDOKBLOEVCV-UHFFFAOYSA-N -1 1 169.224 0.806 10 30 ACEEMM C#CCN(CCC=C)CC(=O)[O-] 86140720 572874808 /nfs/dbraw/zinc/87/48/08/572874808.db2.gz FAVJXOKDYWPHNX-UHFFFAOYSA-N -1 1 167.208 0.582 10 30 ACEEMM C#CC[N@@H+](CC(=O)[O-])[C@H](CC)COC 86156505 572875274 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/nfs/dbraw/zinc/16/06/01/573160601.db2.gz HFXLBBOKHWFBRB-UHFFFAOYSA-N -1 1 150.137 0.667 10 30 ACEEMM C#C[C@@](C)(CC)N/C(=N/[O-])C(C)=O 238296934 573164692 /nfs/dbraw/zinc/16/46/92/573164692.db2.gz TUXYMOUUGKTCQV-VIFPVBQESA-N -1 1 182.223 0.755 10 30 ACEEMM N#CC[C@@H]1Cc2[n-][nH]c(=O)c2C1 259602257 573167008 /nfs/dbraw/zinc/16/70/08/573167008.db2.gz CXAHEFRUBUFFFI-YFKPBYRVSA-N -1 1 163.180 0.744 10 30 ACEEMM COC(=O)c1c(O)cc([O-])cc1C#N 306553386 573170589 /nfs/dbraw/zinc/17/05/89/573170589.db2.gz BHBYFTVPCYVDEJ-UHFFFAOYSA-N -1 1 193.158 0.756 10 30 ACEEMM C[N-]C(=S)SCCC=O 238303274 573171259 /nfs/dbraw/zinc/17/12/59/573171259.db2.gz MTKKBGJHNRASCC-UHFFFAOYSA-N -1 1 163.267 0.813 10 30 ACEEMM N#Cc1cccc2c(=O)o[n-]c12 258567717 573173112 /nfs/dbraw/zinc/17/31/12/573173112.db2.gz RHMWQSLQOKWBGI-UHFFFAOYSA-N -1 1 160.132 0.993 10 30 ACEEMM COc1nccc(/C=N/[O-])n1 115349201 573181926 /nfs/dbraw/zinc/18/19/26/573181926.db2.gz GUSGGNQQUONJEV-XBXARRHUSA-N -1 1 153.141 0.293 10 30 ACEEMM 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[O-]/N=C/C(Cl)=N/O 105367149 573260691 /nfs/dbraw/zinc/26/06/91/573260691.db2.gz HQAAPHTVVUGCKK-IKENXXAYSA-N -1 1 122.511 0.473 10 30 ACEEMM N#CCCn1[n-]c2c(c1=O)CCC2 116396722 573278581 /nfs/dbraw/zinc/27/85/81/573278581.db2.gz MBYXVYVMHJOTII-UHFFFAOYSA-N -1 1 177.207 0.991 10 30 ACEEMM CNC1=C(OC)C(=O)C(=O)C(C)=C1[O-] 238324764 573292543 /nfs/dbraw/zinc/29/25/43/573292543.db2.gz IQIODBZFXKPYKK-UHFFFAOYSA-N -1 1 197.190 0.048 10 30 ACEEMM CNC1=CC(=O)C(=O)C(C)=C1[O-] 238325135 573292636 /nfs/dbraw/zinc/29/26/36/573292636.db2.gz ZGITUQPDWVLERE-UHFFFAOYSA-N -1 1 167.164 0.074 10 30 biogenic ACEEMM N#Cc1ccc(-c2cc(=O)[nH][n-]2)cc1 157403159 573310884 /nfs/dbraw/zinc/31/08/84/573310884.db2.gz DNQFPRUASKHKLR-UHFFFAOYSA-N -1 1 185.186 0.782 10 30 ACEEMM CC1CCN(C[C@H](C#N)C(=O)[O-])CC1 106873253 573318243 /nfs/dbraw/zinc/31/82/43/573318243.db2.gz UMBZMPYQRKZTIN-VIFPVBQESA-N -1 1 196.250 0.943 10 30 ACEEMM CON1C(=O)[C@@H](C=O)c2ccccc21 238351872 573318563 /nfs/dbraw/zinc/31/85/63/573318563.db2.gz 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/nfs/dbraw/zinc/98/86/89/573988689.db2.gz UZJGQIZWBPRIBV-RBSILHGTSA-N -1 1 183.207 0.542 10 30 ACEEMM CCCS/C(=N\[O-])C(=O)NC 238233115 573991933 /nfs/dbraw/zinc/99/19/33/573991933.db2.gz KZJBAMBGZNFFJM-VURMDHGXSA-N -1 1 176.241 0.663 10 30 ACEEMM N#C[C@@H]1CC(=O)[N-]C1=O 87761111 574025754 /nfs/dbraw/zinc/02/57/54/574025754.db2.gz HNLQNXKOVQVVGN-VKHMYHEASA-N -1 1 124.099 0.013 10 30 ACEEMM CN(Cc1nnn[n-]1)CC(C)(C)C#N 687828468 1450420794 /nfs/dbraw/zinc/42/07/94/1450420794.db2.gz SKHBBWICEBFTSK-UHFFFAOYSA-N -1 1 194.242 0.181 10 30 ACEEMM C=CCSc1nn[n-]n1 218473721 1450427261 /nfs/dbraw/zinc/42/72/61/1450427261.db2.gz MRYCLGIBKSOZJJ-UHFFFAOYSA-N -1 1 142.187 0.478 10 30 ACEEMM C=CCCCN(C)Cc1n[nH]c(=O)[n-]1 678716050 486944774 /nfs/dbraw/zinc/94/47/74/486944774.db2.gz LHRRRUNXMFEUBH-UHFFFAOYSA-N -1 1 196.254 0.908 10 30 ACEEMM C=CCC(=O)N(C)[C@H](C)c1nnn[n-]1 707198297 1441433243 /nfs/dbraw/zinc/43/32/43/1441433243.db2.gz PAWQPPKRFJYATQ-ZCFIWIBFSA-N -1 1 195.226 0.295 10 30 ACEEMM N#Cc1ccnc(-c2nnn[n-]2)c1 306211404 1441595472 /nfs/dbraw/zinc/59/54/72/1441595472.db2.gz JRHFFNMPWHSQLX-UHFFFAOYSA-N -1 1 172.151 0.133 10 30 ACEEMM O=C1CN=C(N=NC2CCCCC2)[N-]1 146884627 582498301 /nfs/dbraw/zinc/49/83/01/582498301.db2.gz WHSHXSIHQMWPPH-UHFFFAOYSA-N -1 1 194.238 0.382 10 30 ACEEMM C#CCO[N-]C(=O)C1(C2CC2)CC1 897811445 582548732 /nfs/dbraw/zinc/54/87/32/582548732.db2.gz CAUUSWKTYUCTOH-UHFFFAOYSA-N -1 1 179.219 0.858 10 30 ACEEMM CC[C@H](C)[C@@H]1NC(=O)C(=C(C)[O-])C1=O 17722575 582552053 /nfs/dbraw/zinc/55/20/53/582552053.db2.gz MUEHIVGVGRFSSL-XNCJUZBTSA-N -1 1 197.234 0.932 10 30 biogenic ACEEMM CC[C@H](C)[C@@H]1NC([O-])=C(C(C)=O)C1=O 17722575 582552055 /nfs/dbraw/zinc/55/20/55/582552055.db2.gz MUEHIVGVGRFSSL-XNCJUZBTSA-N -1 1 197.234 0.932 10 30 biogenic ACEEMM C#CCc1c(C)[n-]n([C@H](C)CO)c1=O 899353571 582561845 /nfs/dbraw/zinc/56/18/45/582561845.db2.gz RNORWTQQHRQRLT-APPZFPTMSA-N -1 1 194.234 0.225 10 30 ACEEMM C#CCc1c(C)[n-]n([C@@H](C)CO)c1=O 899353572 582561166 /nfs/dbraw/zinc/56/11/66/582561166.db2.gz RNORWTQQHRQRLT-CBAPKCEASA-N -1 1 194.234 0.225 10 30 ACEEMM C#CCc1c(C)[n-]n([C@@H](C)CO)c1=O 899353573 582561231 /nfs/dbraw/zinc/56/12/31/582561231.db2.gz RNORWTQQHRQRLT-IONNQARKSA-N -1 1 194.234 0.225 10 30 ACEEMM C#CCc1c(C)[n-]n(C[C@@H](C)O)c1=O 899352988 582561263 /nfs/dbraw/zinc/56/12/63/582561263.db2.gz RYUGHDCPTSJOEV-VXNVDRBHSA-N -1 1 194.234 0.225 10 30 ACEEMM C#CCc1c(C)[n-]n(C[C@H](C)O)c1=O 899352987 582561294 /nfs/dbraw/zinc/56/12/94/582561294.db2.gz RYUGHDCPTSJOEV-IONNQARKSA-N -1 1 194.234 0.225 10 30 ACEEMM C#CCc1c(C)[n-]n(CCOC)c1=O 899348862 582561376 /nfs/dbraw/zinc/56/13/76/582561376.db2.gz NNUAWMJRPOFSHP-SECBINFHSA-N -1 1 194.234 0.490 10 30 ACEEMM C#CCc1c(C)[n-]n(C[C@@H](C)O)c1=O 899352985 582561414 /nfs/dbraw/zinc/56/14/14/582561414.db2.gz RYUGHDCPTSJOEV-APPZFPTMSA-N -1 1 194.234 0.225 10 30 ACEEMM C#CCc1c(C)[n-]n([C@H](C)CO)c1=O 899353574 582561423 /nfs/dbraw/zinc/56/14/23/582561423.db2.gz RNORWTQQHRQRLT-VXNVDRBHSA-N -1 1 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WAGVPMOAZXWFIQ-UHFFFAOYSA-N -1 1 144.199 0.556 10 30 ACEEMM O=Cc1ccc(O)c(C#CC(=O)[O-])c1 757568981 582958172 /nfs/dbraw/zinc/95/81/72/582958172.db2.gz RNPWPZUYBWLSPP-UHFFFAOYSA-N -1 1 190.154 0.641 10 30 ACEEMM C#CCO[N-]C(=O)C[C@](C)(O)C1CC1 812783248 582970908 /nfs/dbraw/zinc/97/09/08/582970908.db2.gz GCYKBLWJTAGBRR-JTQLQIEISA-N -1 1 197.234 0.219 10 30 ACEEMM C#CCO[N-]C(=O)C(CC#C)CC#C 812782741 582971071 /nfs/dbraw/zinc/97/10/71/582971071.db2.gz GUZPIWMTOXCYSN-UHFFFAOYSA-N -1 1 189.214 0.330 10 30 ACEEMM C#CCO[N-]C(=O)CCCOC(C)C 812780990 582971385 /nfs/dbraw/zinc/97/13/85/582971385.db2.gz CYHYWNABZSTQTN-UHFFFAOYSA-N -1 1 199.250 0.873 10 30 ACEEMM C#CCO[N-]C(=O)C[C@@](C)(O)C1CC1 812783249 582971394 /nfs/dbraw/zinc/97/13/94/582971394.db2.gz GCYKBLWJTAGBRR-SNVBAGLBSA-N -1 1 197.234 0.219 10 30 ACEEMM C=CCO[N-]C(=O)[C@H]1CCOC1 821900870 583032945 /nfs/dbraw/zinc/03/29/45/583032945.db2.gz RAURXIYWIYEIFL-ZETCQYMHSA-N -1 1 171.196 0.257 10 30 ACEEMM C=CCO[N-]C(=O)[C@@H]1CCOC1 821900869 583033050 /nfs/dbraw/zinc/03/30/50/583033050.db2.gz RAURXIYWIYEIFL-SSDOTTSWSA-N -1 1 171.196 0.257 10 30 ACEEMM C=CC(C)(C)C(=O)[N-]OC 822381504 583035385 /nfs/dbraw/zinc/03/53/85/583035385.db2.gz AEKCSDZRZSYDBP-UHFFFAOYSA-N -1 1 143.186 0.876 10 30 ACEEMM C=CCO[N-]C(=O)CN1CC(C)(C)C1 848201625 583167185 /nfs/dbraw/zinc/16/71/85/583167185.db2.gz ZFBWWCLSCSMINQ-UHFFFAOYSA-N -1 1 198.266 0.562 10 30 ACEEMM CCC(F)(F)C(=O)[N-][C@@H](C#N)CO 854870030 583243164 /nfs/dbraw/zinc/24/31/64/583243164.db2.gz AENVTSBGCVVUBJ-YFKPBYRVSA-N -1 1 192.165 0.032 10 30 ACEEMM CCC(F)(F)C(=O)[N-][C@H](C#N)CO 854870029 583243492 /nfs/dbraw/zinc/24/34/92/583243492.db2.gz AENVTSBGCVVUBJ-RXMQYKEDSA-N -1 1 192.165 0.032 10 30 ACEEMM CCC(CC)CN=NC1=NCC(=O)[N-]1 863173909 583306189 /nfs/dbraw/zinc/30/61/89/583306189.db2.gz AMMDRWZEGVWKCV-UHFFFAOYSA-N -1 1 196.254 0.484 10 30 ACEEMM CC[C@H]1CCC1N=NC1=NCC(=O)[N-]1 863177648 583306265 /nfs/dbraw/zinc/30/62/65/583306265.db2.gz SOQCCXKBNZTCMW-LURJTMIESA-N -1 1 194.238 0.238 10 30 ACEEMM C[C@@H]1CCCC1N=NC1=NCC(=O)[N-]1 863175187 583306284 /nfs/dbraw/zinc/30/62/84/583306284.db2.gz VECLLLFGJUIDCB-ZCFIWIBFSA-N -1 1 194.238 0.238 10 30 ACEEMM CC(N=NC1=NCC(=O)[N-]1)C1CCC1 863174993 583306317 /nfs/dbraw/zinc/30/63/17/583306317.db2.gz MJEVNZMBAYYBBQ-UHFFFAOYSA-N -1 1 194.238 0.238 10 30 ACEEMM CC1C=C(N=NC2=NCC(=O)[N-]2)CC1 863174686 583306473 /nfs/dbraw/zinc/30/64/73/583306473.db2.gz YOEIBBJNZRRQIP-UHFFFAOYSA-N -1 1 192.222 0.158 10 30 ACEEMM CCC(CC)N=NC1=NCC(=O)[N-]1 863174598 583306540 /nfs/dbraw/zinc/30/65/40/583306540.db2.gz SQXOWKJURJFOKB-UHFFFAOYSA-N -1 1 182.227 0.238 10 30 ACEEMM CC(CC1CC1)N=NC1=NCC(=O)[N-]1 863175423 583306553 /nfs/dbraw/zinc/30/65/53/583306553.db2.gz DYRHOINYZBACEV-UHFFFAOYSA-N -1 1 194.238 0.238 10 30 ACEEMM CC[C@@H]1CCC1N=NC1=NCC(=O)[N-]1 863177650 583306583 /nfs/dbraw/zinc/30/65/83/583306583.db2.gz SOQCCXKBNZTCMW-ZCFIWIBFSA-N -1 1 194.238 0.238 10 30 ACEEMM CC1(C)CCC1N=NC1=NCC(=O)[N-]1 863177369 583306654 /nfs/dbraw/zinc/30/66/54/583306654.db2.gz NOUQSOGTYHSTKL-UHFFFAOYSA-N -1 1 194.238 0.238 10 30 ACEEMM CCCC(CC)N=NC1=NCC(=O)[N-]1 863175500 583306671 /nfs/dbraw/zinc/30/66/71/583306671.db2.gz IEMKKZUYKQKJJR-UHFFFAOYSA-N -1 1 196.254 0.628 10 30 ACEEMM C[C@H]1CCCC1N=NC1=NCC(=O)[N-]1 863175186 583306705 /nfs/dbraw/zinc/30/67/05/583306705.db2.gz VECLLLFGJUIDCB-LURJTMIESA-N -1 1 194.238 0.238 10 30 ACEEMM CCC(N=NC1=NCC(=O)[N-]1)C1CC1 863174980 583306959 /nfs/dbraw/zinc/30/69/59/583306959.db2.gz LJXSRXQGDLXVFK-UHFFFAOYSA-N -1 1 194.238 0.238 10 30 ACEEMM C#CCO[N-]C(=O)CCc1cn[nH]c1 863918337 583312708 /nfs/dbraw/zinc/31/27/08/583312708.db2.gz DSMFXPBWPZCGFJ-UHFFFAOYSA-N -1 1 193.206 0.023 10 30 ACEEMM C#CCO[N-]C(=O)CC1CSC1 869253199 583340572 /nfs/dbraw/zinc/34/05/72/583340572.db2.gz OTQNEPHNFNMZOZ-UHFFFAOYSA-N -1 1 185.248 0.421 10 30 ACEEMM C#CCn1[n-]c(CC)c(F)c1=O 871960693 583357022 /nfs/dbraw/zinc/35/70/22/583357022.db2.gz GDDUGKQXLHCHPF-ZETCQYMHSA-N -1 1 168.171 0.566 10 30 ACEEMM C#CCn1[n-]c(CC)c(F)c1=O 871960692 583358140 /nfs/dbraw/zinc/35/81/40/583358140.db2.gz GDDUGKQXLHCHPF-SSDOTTSWSA-N -1 1 168.171 0.566 10 30 ACEEMM C#CCn1[n-]c2c(c1=O)CCC2 871960894 583358300 /nfs/dbraw/zinc/35/83/00/583358300.db2.gz CGLLBKHEKQCATP-ZETCQYMHSA-N -1 1 162.192 0.618 10 30 ACEEMM C#CCn1[n-]c2c(c1=O)CCC2 871960893 583358457 /nfs/dbraw/zinc/35/84/57/583358457.db2.gz CGLLBKHEKQCATP-SSDOTTSWSA-N -1 1 162.192 0.618 10 30 ACEEMM C=CC[C@H](C)OC(=O)c1cn[n-]n1 884507542 583478636 /nfs/dbraw/zinc/47/86/36/583478636.db2.gz GMYZMRPAJFUUIG-LURJTMIESA-N -1 1 181.195 0.926 10 30 ACEEMM C=CC[C@@H](C)OC(=O)c1cn[n-]n1 884507543 583478843 /nfs/dbraw/zinc/47/88/43/583478843.db2.gz GMYZMRPAJFUUIG-ZCFIWIBFSA-N -1 1 181.195 0.926 10 30 ACEEMM C=CC(C)(C)C(=O)Nc1nnn[n-]1 1147751948 1443512019 /nfs/dbraw/zinc/51/20/19/1443512019.db2.gz KIYKUHIWOXRPFY-UHFFFAOYSA-N -1 1 181.199 0.350 10 30 ACEEMM CCC[C@@H](C#N)C(=O)Nc1nnn[n-]1 709897384 1443590153 /nfs/dbraw/zinc/59/01/53/1443590153.db2.gz WMUBDPSXMPHEPA-YFKPBYRVSA-N -1 1 194.198 0.078 10 30 ACEEMM Oc1ccc(C=Nc2nn[n-]n2)cc1 5731085 1443605182 /nfs/dbraw/zinc/60/51/82/1443605182.db2.gz UXVBKMFKSZVJNS-WEVVVXLNSA-N -1 1 189.178 0.656 10 30 ACEEMM C[C@H](NC1=CC(=O)CC1)c1nnn[n-]1 160333153 1443679871 /nfs/dbraw/zinc/67/98/71/1443679871.db2.gz SHINOTPOILDGQW-YFKPBYRVSA-N -1 1 193.210 0.097 10 30 ACEEMM C=C(C)C[C@H](C)C(=O)Nc1nnn[n-]1 681046911 1443779571 /nfs/dbraw/zinc/77/95/71/1443779571.db2.gz GKNCZFJRLSEHKZ-LURJTMIESA-N -1 1 195.226 0.741 10 30 ACEEMM C[C@H](c1nnn[n-]1)N(C)CCCC#N 703098696 1443843682 /nfs/dbraw/zinc/84/36/82/1443843682.db2.gz BIWKMRDJQAEVRS-SSDOTTSWSA-N -1 1 194.242 0.496 10 30 ACEEMM CC(C)(C)C#CC(=O)Nc1nnn[n-]1 1147752773 1443986080 /nfs/dbraw/zinc/98/60/80/1443986080.db2.gz SRNLMLYUZZFQPF-UHFFFAOYSA-N -1 1 193.210 0.188 10 30 ACEEMM C=CCCN(C)N[C@@H](C)c1nnn[n-]1 700277504 1446285392 /nfs/dbraw/zinc/28/53/92/1446285392.db2.gz OJIBAZFISIFBSM-ZETCQYMHSA-N -1 1 196.258 0.273 10 30 ACEEMM 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SFFKKSBLZGJBMU-UHFFFAOYSA-N -1 1 196.206 0.325 10 30 ACEEMM Cn1[n-]c(=O)c2cccc(C#N)c21 257902731 573899221 /nfs/dbraw/zinc/89/92/21/573899221.db2.gz PEAZBFAYOSXKAG-UHFFFAOYSA-N -1 1 173.175 0.738 10 30 ACEEMM COc1cc(C#N)cc(CON)c1[O-] 258181677 573915620 /nfs/dbraw/zinc/91/56/20/573915620.db2.gz WONRLZKOJPMREL-UHFFFAOYSA-N -1 1 194.190 0.663 10 30 ACEEMM CC(C)C([O-])=C(C=O)C=O 238187397 573926781 /nfs/dbraw/zinc/92/67/81/573926781.db2.gz JDOFBLLGGXZPJW-UHFFFAOYSA-N -1 1 142.154 0.226 10 30 ACEEMM C=CCN1CCC(C#N)(C(=O)[O-])CC1 259246215 573946506 /nfs/dbraw/zinc/94/65/06/573946506.db2.gz IHCTVGFYQHDICZ-UHFFFAOYSA-N -1 1 194.234 0.863 10 30 ACEEMM CC1=C([O-])C(N)=C(C(C)C)C(=O)C1=O 238224676 573984929 /nfs/dbraw/zinc/98/49/29/573984929.db2.gz PJYZXRNMFQPLRZ-UHFFFAOYSA-N -1 1 195.218 0.839 10 30 ACEEMM O=CC=C([O-])c1cnccn1 112153221 574033683 /nfs/dbraw/zinc/03/36/83/574033683.db2.gz WPUIAOBJULMCLQ-DAFODLJHSA-N -1 1 150.137 0.731 10 30 ACEEMM O=C(C=C[O-])c1cnccn1 112153221 574033686 /nfs/dbraw/zinc/03/36/86/574033686.db2.gz WPUIAOBJULMCLQ-DAFODLJHSA-N -1 1 150.137 0.731 10 30 ACEEMM CCOC(=O)c1nc(C#N)ccc1[O-] 306983944 574039628 /nfs/dbraw/zinc/03/96/28/574039628.db2.gz UMSITGARIIZMJH-UHFFFAOYSA-N -1 1 192.174 0.836 10 30 ACEEMM C=CCOC(=O)c1cn[n-]n1 307558121 629780658 /nfs/dbraw/zinc/78/06/58/629780658.db2.gz COBVHCRSDMXVRQ-UHFFFAOYSA-N -1 1 153.141 0.148 10 30 ACEEMM CO[C@@H]1Oc2ccccc2N([O-])C1=O 5998275 523779087 /nfs/dbraw/zinc/77/90/87/523779087.db2.gz YOZATHXJJPZWLM-SECBINFHSA-N -1 1 195.174 0.774 10 30 in-vitro ACEEMM C[C@@H]1CCC(N=NC2=NCC(=O)[N-]2)C1 863177350 630347712 /nfs/dbraw/zinc/34/77/12/630347712.db2.gz NFMKUPMALNUGAZ-ZCFIWIBFSA-N -1 1 194.238 0.238 10 30 ACEEMM C[C@H]1CCC(N=NC2=NCC(=O)[N-]2)C1 863177348 630348405 /nfs/dbraw/zinc/34/84/05/630348405.db2.gz NFMKUPMALNUGAZ-LURJTMIESA-N -1 1 194.238 0.238 10 30 ACEEMM CC(=N[O-])c1cnccn1 252468455 630776457 /nfs/dbraw/zinc/77/64/57/630776457.db2.gz PGKUDCNZFWEAFG-UHFFFAOYSA-N -1 1 137.142 0.675 10 30 ACEEMM C#CCO[N-]C(=O)CCF 912450064 630820251 /nfs/dbraw/zinc/82/02/51/630820251.db2.gz FWXLPSDONZFEJN-UHFFFAOYSA-N -1 1 145.133 0.027 10 30 ACEEMM C=C[C@@H](C(=O)[O-])N1CC[C@H](OCC)C1 701830452 630885300 /nfs/dbraw/zinc/88/53/00/630885300.db2.gz UZCWLNNJSGCGJK-IUCAKERBSA-N -1 1 199.250 0.736 10 30 ACEEMM C=C[C@H](C(=O)[O-])N1CC[C@H](OCC)C1 701830449 630887831 /nfs/dbraw/zinc/88/78/31/630887831.db2.gz UZCWLNNJSGCGJK-DTWKUNHWSA-N -1 1 199.250 0.736 10 30 ACEEMM CC[C@@H](C)[C@H]1NC(=O)C(=C(C)[O-])C1=O 96321487 631164308 /nfs/dbraw/zinc/16/43/08/631164308.db2.gz MUEHIVGVGRFSSL-SVGQVSJJSA-N -1 1 197.234 0.932 10 30 biogenic ACEEMM CC[C@@H](C)[C@H]1NC([O-])=C(C(C)=O)C1=O 96321487 631164312 /nfs/dbraw/zinc/16/43/12/631164312.db2.gz MUEHIVGVGRFSSL-SVGQVSJJSA-N -1 1 197.234 0.932 10 30 biogenic ACEEMM CC[C@@H](C)[C@@H]1NC(=O)C(=C(C)[O-])C1=O 96321489 631164613 /nfs/dbraw/zinc/16/46/13/631164613.db2.gz MUEHIVGVGRFSSL-XRGYYRRGSA-N -1 1 197.234 0.932 10 30 biogenic ACEEMM CC[C@@H](C)[C@@H]1NC([O-])=C(C(C)=O)C1=O 96321489 631164615 /nfs/dbraw/zinc/16/46/15/631164615.db2.gz MUEHIVGVGRFSSL-XRGYYRRGSA-N -1 1 197.234 0.932 10 30 biogenic ACEEMM CC[C@H](C)[C@H]1NC(=O)C(=C(C)[O-])C1=O 96321488 631164832 /nfs/dbraw/zinc/16/48/32/631164832.db2.gz MUEHIVGVGRFSSL-YLWLKBPMSA-N -1 1 197.234 0.932 10 30 biogenic ACEEMM CC[C@H](C)[C@H]1NC([O-])=C(C(C)=O)C1=O 96321488 631164835 /nfs/dbraw/zinc/16/48/35/631164835.db2.gz MUEHIVGVGRFSSL-YLWLKBPMSA-N -1 1 197.234 0.932 10 30 biogenic ACEEMM CN(CC#N)Cc1ncccc1[O-] 306635718 1224269319 /nfs/dbraw/zinc/26/93/19/1224269319.db2.gz AGQUVMAUPGGKDT-UHFFFAOYSA-N -1 1 177.207 0.743 10 30 ACEEMM C=C(C)CCOCc1nn[n-]n1 1331950263 1224454405 /nfs/dbraw/zinc/45/44/05/1224454405.db2.gz CKDAVNXZQWJQGO-UHFFFAOYSA-N -1 1 168.200 0.683 10 30 ACEEMM CC#CCNC(=O)c1ccc([O-])cn1 1631917869 1224505869 /nfs/dbraw/zinc/50/58/69/1224505869.db2.gz XDJPNJBYQOBXBA-UHFFFAOYSA-N -1 1 190.202 0.540 10 30 ACEEMM C=CCCO[N-]C(=O)[C@@H]1CCN1CC 1641575063 1224510707 /nfs/dbraw/zinc/51/07/07/1224510707.db2.gz JWFJQWKUIZXJPO-VIFPVBQESA-N -1 1 198.266 0.705 10 30 ACEEMM C=CCCO[N-]C(=O)[C@H]1CCN1CC 1641575062 1224510777 /nfs/dbraw/zinc/51/07/77/1224510777.db2.gz JWFJQWKUIZXJPO-SECBINFHSA-N -1 1 198.266 0.705 10 30 ACEEMM Cn1cc(/C(Cl)=N\[O-])cn1 102176591 527141737 /nfs/dbraw/zinc/14/17/37/527141737.db2.gz KAOLPHCUMHDANC-VMPITWQZSA-N -1 1 159.576 0.795 10 30 in-vitro ACEEMM