smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(CC)C[NH+]1CCS(=O)CC1 306435950 534396005 /nfs/dbraw/zinc/39/60/05/534396005.db2.gz DGVVJENJIYITHO-UHFFFAOYSA-N 1 2 187.308 1.017 10 30 ADEELO CCCC[C@@]1(C#N)C[NH2+]CCO1 675080798 537807491 /nfs/dbraw/zinc/80/74/91/537807491.db2.gz WCPPVTOJYBMAPN-SECBINFHSA-N 1 2 168.240 1.059 10 30 ADEELO CCCC[C@]1(C#N)C[NH2+]CCO1 675080800 537808650 /nfs/dbraw/zinc/80/86/50/537808650.db2.gz WCPPVTOJYBMAPN-VIFPVBQESA-N 1 2 168.240 1.059 10 30 ADEELO C#CC(C)(C)[NH+]1CCN(C(C)C)CC1 685950414 537829056 /nfs/dbraw/zinc/82/90/56/537829056.db2.gz PJBMLLAEIIUKPB-UHFFFAOYSA-N 1 2 194.322 1.424 10 30 ADEELO CCc1[nH]c(CC#N)c[nH+]1 82127136 537878732 /nfs/dbraw/zinc/87/87/32/537878732.db2.gz XKMDOIHOSWIWKG-UHFFFAOYSA-N 1 2 135.170 1.038 10 30 ADEELO FC(F)(F)Cn1cc[nH+]c1CS 725244687 537893753 /nfs/dbraw/zinc/89/37/53/537893753.db2.gz RGEMVTCDWMQWMJ-UHFFFAOYSA-N 1 2 196.197 1.875 10 30 ADEELO C/C=C1\C[N@H+](CC)CCC1=O 725246433 537896210 /nfs/dbraw/zinc/89/62/10/537896210.db2.gz VQJTXPLZOUYFSU-FPYGCLRLSA-N 1 2 153.225 1.227 10 30 ADEELO C/C=C1\C[N@@H+](CC)CCC1=O 725246433 537896211 /nfs/dbraw/zinc/89/62/11/537896211.db2.gz VQJTXPLZOUYFSU-FPYGCLRLSA-N 1 2 153.225 1.227 10 30 ADEELO C/C=C1/C[N@@H+](C2CC2)CCC1=O 725245624 537896370 /nfs/dbraw/zinc/89/63/70/537896370.db2.gz LEKFEUKKBQIDQS-WAPJZHGLSA-N 1 2 165.236 1.370 10 30 ADEELO C/C=C1/C[N@H+](C2CC2)CCC1=O 725245624 537896377 /nfs/dbraw/zinc/89/63/77/537896377.db2.gz LEKFEUKKBQIDQS-WAPJZHGLSA-N 1 2 165.236 1.370 10 30 ADEELO N#Cc1cccc(Cn2c[nH+]c(N)c2)c1 725247609 537898907 /nfs/dbraw/zinc/89/89/07/537898907.db2.gz RWEMQXKPVMXHBG-UHFFFAOYSA-N 1 2 198.229 1.385 10 30 ADEELO N#CCC1(Cn2c[nH+]c(N)c2)CC1 725248459 537899298 /nfs/dbraw/zinc/89/92/98/537899298.db2.gz BRCLZPBVUUODIF-UHFFFAOYSA-N 1 2 176.223 1.159 10 30 ADEELO N#Cc1ccc(Cn2c[nH+]c(N)c2)cc1 725247274 537900537 /nfs/dbraw/zinc/90/05/37/537900537.db2.gz FWJABZAYQYSXTE-UHFFFAOYSA-N 1 2 198.229 1.385 10 30 ADEELO N#Cc1ccccc1Cn1c[nH+]c(N)c1 725247200 537901604 /nfs/dbraw/zinc/90/16/04/537901604.db2.gz BMVKZAOKVCWZOH-UHFFFAOYSA-N 1 2 198.229 1.385 10 30 ADEELO C=CCC[C@@H](O)Cn1cc[nH+]c1 141206576 537994359 /nfs/dbraw/zinc/99/43/59/537994359.db2.gz BTQQCXUSAQKIOJ-SECBINFHSA-N 1 2 166.224 1.210 10 30 ADEELO C=CCC[C@H](O)Cn1cc[nH+]c1 141206374 537995678 /nfs/dbraw/zinc/99/56/78/537995678.db2.gz BTQQCXUSAQKIOJ-VIFPVBQESA-N 1 2 166.224 1.210 10 30 ADEELO CC#CC[NH2+][C@H](C)c1cscn1 162013767 538069680 /nfs/dbraw/zinc/06/96/80/538069680.db2.gz RXNKKNCOTKNMJG-MRVPVSSYSA-N 1 2 180.276 1.817 10 30 ADEELO CC#CC[NH2+][C@@H](C)c1cscn1 162013645 538070031 /nfs/dbraw/zinc/07/00/31/538070031.db2.gz RXNKKNCOTKNMJG-QMMMGPOBSA-N 1 2 180.276 1.817 10 30 ADEELO Cc1c[nH+]c2n1CC[C@H]2C#N 259811896 538289967 /nfs/dbraw/zinc/28/99/67/538289967.db2.gz LIGOXNCFGHLXNP-ZETCQYMHSA-N 1 2 147.181 1.202 10 30 ADEELO Cc1c[nH+]c2n1CC[C@@H]2C#N 259811894 538291855 /nfs/dbraw/zinc/29/18/55/538291855.db2.gz LIGOXNCFGHLXNP-SSDOTTSWSA-N 1 2 147.181 1.202 10 30 ADEELO C=C(CC)COCc1[nH]cc[nH+]1 379311098 538336370 /nfs/dbraw/zinc/33/63/70/538336370.db2.gz GMCCVQQOLOEPRF-UHFFFAOYSA-N 1 2 166.224 1.893 10 30 ADEELO C=CC[N@@H+](C)Cc1[nH]ncc1C 379332888 538350990 /nfs/dbraw/zinc/35/09/90/538350990.db2.gz IJSVMFMDPKDIJL-UHFFFAOYSA-N 1 2 165.240 1.336 10 30 ADEELO C=CC[N@H+](C)Cc1[nH]ncc1C 379332888 538350992 /nfs/dbraw/zinc/35/09/92/538350992.db2.gz IJSVMFMDPKDIJL-UHFFFAOYSA-N 1 2 165.240 1.336 10 30 ADEELO C=CC[N@@H+](C)Cc1n[nH]cc1C 379332888 538350995 /nfs/dbraw/zinc/35/09/95/538350995.db2.gz IJSVMFMDPKDIJL-UHFFFAOYSA-N 1 2 165.240 1.336 10 30 ADEELO C=CC[N@H+](C)Cc1n[nH]cc1C 379332888 538350997 /nfs/dbraw/zinc/35/09/97/538350997.db2.gz IJSVMFMDPKDIJL-UHFFFAOYSA-N 1 2 165.240 1.336 10 30 ADEELO C=C(C)C[N@@H+](C)Cc1cocn1 379329181 538352455 /nfs/dbraw/zinc/35/24/55/538352455.db2.gz SXFJOIVKISFCHC-UHFFFAOYSA-N 1 2 166.224 1.683 10 30 ADEELO C=C(C)C[N@H+](C)Cc1cocn1 379329181 538352457 /nfs/dbraw/zinc/35/24/57/538352457.db2.gz SXFJOIVKISFCHC-UHFFFAOYSA-N 1 2 166.224 1.683 10 30 ADEELO C=CC[N@H+]1CCOC[C@@H]1CC(F)F 379362228 538363357 /nfs/dbraw/zinc/36/33/57/538363357.db2.gz GWBDXEWNNJEEHL-QMMMGPOBSA-N 1 2 191.221 1.528 10 30 ADEELO C=CC[N@@H+]1CCOC[C@@H]1CC(F)F 379362228 538363364 /nfs/dbraw/zinc/36/33/64/538363364.db2.gz GWBDXEWNNJEEHL-QMMMGPOBSA-N 1 2 191.221 1.528 10 30 ADEELO C=CC[N@H+]1CCOC[C@H]1CC(F)F 379362226 538364289 /nfs/dbraw/zinc/36/42/89/538364289.db2.gz GWBDXEWNNJEEHL-MRVPVSSYSA-N 1 2 191.221 1.528 10 30 ADEELO C=CC[N@@H+]1CCOC[C@H]1CC(F)F 379362226 538364296 /nfs/dbraw/zinc/36/42/96/538364296.db2.gz GWBDXEWNNJEEHL-MRVPVSSYSA-N 1 2 191.221 1.528 10 30 ADEELO C=CC[N@H+](Cc1cocn1)C1CC1 379392532 538385884 /nfs/dbraw/zinc/38/58/84/538385884.db2.gz SBTGQFFANDNKIC-UHFFFAOYSA-N 1 2 178.235 1.825 10 30 ADEELO C=CC[N@@H+](Cc1cocn1)C1CC1 379392532 538385886 /nfs/dbraw/zinc/38/58/86/538385886.db2.gz SBTGQFFANDNKIC-UHFFFAOYSA-N 1 2 178.235 1.825 10 30 ADEELO C=CCCN(C)c1cc(C)[nH+]cn1 379397162 538391143 /nfs/dbraw/zinc/39/11/43/538391143.db2.gz DKTIZADGSHLSBM-UHFFFAOYSA-N 1 2 177.251 1.797 10 30 ADEELO C=CC[C@@H](CO)Nc1cccc[nH+]1 388262385 538430531 /nfs/dbraw/zinc/43/05/31/538430531.db2.gz ASPVPZLKDNMZFG-VIFPVBQESA-N 1 2 178.235 1.431 10 30 ADEELO C=CC[C@H](CO)Nc1cccc[nH+]1 388262384 538430576 /nfs/dbraw/zinc/43/05/76/538430576.db2.gz ASPVPZLKDNMZFG-SECBINFHSA-N 1 2 178.235 1.431 10 30 ADEELO C=CC[C@H](CO)Nc1cc(C)[nH+]cn1 388737411 538436535 /nfs/dbraw/zinc/43/65/35/538436535.db2.gz HUWJPLVLDANHHJ-SECBINFHSA-N 1 2 193.250 1.134 10 30 ADEELO C=CC[C@@H](CO)Nc1cc(C)[nH+]cn1 388737413 538436696 /nfs/dbraw/zinc/43/66/96/538436696.db2.gz HUWJPLVLDANHHJ-VIFPVBQESA-N 1 2 193.250 1.134 10 30 ADEELO C=CCCCNc1cc(CC)[nH+]cn1 388783519 538437167 /nfs/dbraw/zinc/43/71/67/538437167.db2.gz HVBUVLADTRHLPW-UHFFFAOYSA-N 1 2 191.278 1.839 10 30 ADEELO C=CC[C@@H](CO)Nc1cc[nH+]c(C)n1 388807959 538437615 /nfs/dbraw/zinc/43/76/15/538437615.db2.gz BKGQNSIHAKNVOO-VIFPVBQESA-N 1 2 193.250 1.134 10 30 ADEELO CCCO[NH+]=C(N)c1ccccc1 60138198 756965060 /nfs/dbraw/zinc/96/50/60/756965060.db2.gz BTZJVAZCYJEDPP-UHFFFAOYSA-N 1 2 178.235 1.734 10 30 ADEELO C#C[C@@H](C)[N@@H+](C)[C@H](C)C(=O)OCCC 769960958 674008613 /nfs/dbraw/zinc/00/86/13/674008613.db2.gz HMKHBJASRZECPM-NXEZZACHSA-N 1 2 197.278 1.282 10 30 ADEELO C#C[C@@H](C)[N@H+](C)[C@H](C)C(=O)OCCC 769960958 674008614 /nfs/dbraw/zinc/00/86/14/674008614.db2.gz HMKHBJASRZECPM-NXEZZACHSA-N 1 2 197.278 1.282 10 30 ADEELO C#C[C@H](C)[N@@H+](C)[C@H](C)C(=O)OCCC 769960960 674008643 /nfs/dbraw/zinc/00/86/43/674008643.db2.gz HMKHBJASRZECPM-VHSXEESVSA-N 1 2 197.278 1.282 10 30 ADEELO C#C[C@H](C)[N@H+](C)[C@H](C)C(=O)OCCC 769960960 674008644 /nfs/dbraw/zinc/00/86/44/674008644.db2.gz HMKHBJASRZECPM-VHSXEESVSA-N 1 2 197.278 1.282 10 30 ADEELO C#C[C@@H](C)[N@@H+](C)[C@@H](C)C(=O)OCCC 769960961 674008651 /nfs/dbraw/zinc/00/86/51/674008651.db2.gz HMKHBJASRZECPM-ZJUUUORDSA-N 1 2 197.278 1.282 10 30 ADEELO C#C[C@@H](C)[N@H+](C)[C@@H](C)C(=O)OCCC 769960961 674008652 /nfs/dbraw/zinc/00/86/52/674008652.db2.gz HMKHBJASRZECPM-ZJUUUORDSA-N 1 2 197.278 1.282 10 30 ADEELO C#C[C@H](C)[N@@H+](C)[C@@H](C)C(=O)OCCC 769960959 674008658 /nfs/dbraw/zinc/00/86/58/674008658.db2.gz HMKHBJASRZECPM-UWVGGRQHSA-N 1 2 197.278 1.282 10 30 ADEELO C#C[C@H](C)[N@H+](C)[C@@H](C)C(=O)OCCC 769960959 674008659 /nfs/dbraw/zinc/00/86/59/674008659.db2.gz HMKHBJASRZECPM-UWVGGRQHSA-N 1 2 197.278 1.282 10 30 ADEELO C=C[C@@H](CO)Nc1cccc[nH+]1 307406921 757090932 /nfs/dbraw/zinc/09/09/32/757090932.db2.gz DFIPEQMQYSBSSL-QMMMGPOBSA-N 1 2 164.208 1.040 10 30 ADEELO C/[NH+]=C\c1cccc(OC)c1O 169498436 571972175 /nfs/dbraw/zinc/97/21/75/571972175.db2.gz ZOXNDYMDPDLCRF-POHAHGRESA-N 1 2 165.192 1.450 10 30 ADEELO CC(=[NH2+])/C(=N/O)c1ccccc1 39136030 571904004 /nfs/dbraw/zinc/90/40/04/571904004.db2.gz BRBQVCKVCCGCAF-VDMHUTFVSA-N 1 2 162.192 1.905 10 30 ADEELO C[N@@H+]1CCC(=NNC2CCCC2)C1 308476538 571919370 /nfs/dbraw/zinc/91/93/70/571919370.db2.gz MCPDTXRHQZQXFI-UHFFFAOYSA-N 1 2 181.283 1.210 10 30 ADEELO C[N@H+]1CCC(=NNC2CCCC2)C1 308476538 571919373 /nfs/dbraw/zinc/91/93/73/571919373.db2.gz MCPDTXRHQZQXFI-UHFFFAOYSA-N 1 2 181.283 1.210 10 30 ADEELO Cc1ccc(C[C@](C)([NH3+])C#N)cc1 41198912 571980709 /nfs/dbraw/zinc/98/07/09/571980709.db2.gz LXEYUOQTPFPJQS-NSHDSACASA-N 1 2 174.247 1.779 10 30 ADEELO CC(C)[C@@H](O)C[N@H+](CC#N)C(C)C 300841279 571982586 /nfs/dbraw/zinc/98/25/86/571982586.db2.gz FIFWAYYEKUUSAF-JTQLQIEISA-N 1 2 184.283 1.237 10 30 ADEELO CC(C)[C@@H](O)C[N@@H+](CC#N)C(C)C 300841279 571982589 /nfs/dbraw/zinc/98/25/89/571982589.db2.gz FIFWAYYEKUUSAF-JTQLQIEISA-N 1 2 184.283 1.237 10 30 ADEELO CC(C)C1=CC(=O)C[N@H+](C)C1 39103234 571985652 /nfs/dbraw/zinc/98/56/52/571985652.db2.gz JECOMJACNOHIMA-UHFFFAOYSA-N 1 2 153.225 1.083 10 30 ADEELO CC(C)C1=CC(=O)C[N@@H+](C)C1 39103234 571985655 /nfs/dbraw/zinc/98/56/55/571985655.db2.gz JECOMJACNOHIMA-UHFFFAOYSA-N 1 2 153.225 1.083 10 30 ADEELO C[C@H](C#N)[N@@H+]1C[C@@H]2CC[C@H]1C2 687771348 571993013 /nfs/dbraw/zinc/99/30/13/571993013.db2.gz UOXDDXWEFBZTQQ-HLTSFMKQSA-N 1 2 150.225 1.383 10 30 ADEELO C[C@H](C#N)[N@H+]1C[C@@H]2CC[C@H]1C2 687771348 571993015 /nfs/dbraw/zinc/99/30/15/571993015.db2.gz UOXDDXWEFBZTQQ-HLTSFMKQSA-N 1 2 150.225 1.383 10 30 ADEELO C=CCCC[NH2+]N1CCCCC1 214888885 572083379 /nfs/dbraw/zinc/08/33/79/572083379.db2.gz YDRJRQMNDYZPSX-UHFFFAOYSA-N 1 2 168.284 1.943 10 30 ADEELO Cc1cc(C[NH2+][C@@H](C)CC#N)sn1 404331338 757188037 /nfs/dbraw/zinc/18/80/37/757188037.db2.gz PUEQVEVZGXBFEZ-ZETCQYMHSA-N 1 2 195.291 1.843 10 30 ADEELO Cc1cc(C[NH2+][C@H](C)CC#N)sn1 404331314 757189219 /nfs/dbraw/zinc/18/92/19/757189219.db2.gz PUEQVEVZGXBFEZ-SSDOTTSWSA-N 1 2 195.291 1.843 10 30 ADEELO C#CCC[N@@H+]1Cc2cccc(C#N)c2C1 405132835 757191325 /nfs/dbraw/zinc/19/13/25/757191325.db2.gz HOTANKXDLIBCGM-UHFFFAOYSA-N 1 2 196.253 1.897 10 30 ADEELO C#CCC[N@H+]1Cc2cccc(C#N)c2C1 405132835 757191350 /nfs/dbraw/zinc/19/13/50/757191350.db2.gz HOTANKXDLIBCGM-UHFFFAOYSA-N 1 2 196.253 1.897 10 30 ADEELO CC(C)N[C@@](C#N)(C[NH+](C)C)C1CC1 68898787 572001469 /nfs/dbraw/zinc/00/14/69/572001469.db2.gz IGVIQTUVXIMHKX-NSHDSACASA-N 1 2 195.310 1.218 10 30 ADEELO Cc1coc(SCC[C@H]([NH3+])C#N)n1 235818131 572008529 /nfs/dbraw/zinc/00/85/29/572008529.db2.gz FXJCXADKNLBWJV-ZETCQYMHSA-N 1 2 197.263 1.316 10 30 ADEELO CCC[NH2+][C@@](C)(C#N)C1CC1 34939503 572113489 /nfs/dbraw/zinc/11/34/89/572113489.db2.gz IOPVERIPIBDESY-VIFPVBQESA-N 1 2 152.241 1.678 10 30 ADEELO CCCNC(=[NH+]N)c1ccccc1F 42035851 572006346 /nfs/dbraw/zinc/00/63/46/572006346.db2.gz CAXGWGKKYIAYPV-UHFFFAOYSA-N 1 2 195.241 1.446 10 30 ADEELO CCC(CC)COCC[C@H]([NH3+])C#N 300880921 572008163 /nfs/dbraw/zinc/00/81/63/572008163.db2.gz RQTAABXIEWANGG-JTQLQIEISA-N 1 2 184.283 1.680 10 30 ADEELO CC(C)CCOC[C@]([NH3+])(C#N)C1CC1 68905937 572008485 /nfs/dbraw/zinc/00/84/85/572008485.db2.gz BPHIPAOXYGHDPN-LLVKDONJSA-N 1 2 196.294 1.680 10 30 ADEELO CC(C)OC[C@@]([NH3+])(C#N)C1CC1 68906051 572008489 /nfs/dbraw/zinc/00/84/89/572008489.db2.gz UTLCVLFPEDBQHL-VIFPVBQESA-N 1 2 168.240 1.042 10 30 ADEELO N#C[C@@]([NH3+])(COC1CCC1)C1CC1 68907338 572008494 /nfs/dbraw/zinc/00/84/94/572008494.db2.gz NWPWJELPNTZDMT-SNVBAGLBSA-N 1 2 180.251 1.187 10 30 ADEELO C#CC[NH2+][C@H](C)c1ncc(C)o1 220893741 572009212 /nfs/dbraw/zinc/00/92/12/572009212.db2.gz MOWSWNAKVMQGBM-MRVPVSSYSA-N 1 2 164.208 1.267 10 30 ADEELO CSC[C@@H](C)C[NH2+][C@H](C)C#N 69011166 572016116 /nfs/dbraw/zinc/01/61/16/572016116.db2.gz AYCHEINWFCBPOD-JGVFFNPUSA-N 1 2 172.297 1.487 10 30 ADEELO CCC(C)(C)[N@H+](C)C[C@H](C#N)NC 69001108 572019947 /nfs/dbraw/zinc/01/99/47/572019947.db2.gz QKCGTMCZLWJTSW-VIFPVBQESA-N 1 2 183.299 1.218 10 30 ADEELO CCC(C)(C)[N@@H+](C)C[C@H](C#N)NC 69001108 572019949 /nfs/dbraw/zinc/01/99/49/572019949.db2.gz QKCGTMCZLWJTSW-VIFPVBQESA-N 1 2 183.299 1.218 10 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CUPWRXIYUKBATA-MRVPVSSYSA-N 1 2 183.276 1.940 10 30 ADEELO CC[C@@H](C)ON=Cc1[nH+]c[nH]c1C 308324480 573240647 /nfs/dbraw/zinc/24/06/47/573240647.db2.gz DOQJJWKUMWESRV-SSDOTTSWSA-N 1 2 181.239 1.867 10 30 ADEELO CC[C@H](C#N)[C@@H]([NH3+])c1ccccn1 259390444 573240900 /nfs/dbraw/zinc/24/09/00/573240900.db2.gz LKOFYXHNXLGMIQ-PSASIEDQSA-N 1 2 175.235 1.631 10 30 ADEELO C[NH2+][C@]1(C#N)CC[C@H](C)C[C@H]1C 82860147 573240932 /nfs/dbraw/zinc/24/09/32/573240932.db2.gz QIVKIGGSKRLLTP-AEJSXWLSSA-N 1 2 166.268 1.924 10 30 ADEELO CC[N@H+](CCC#N)[C@@H]1CCCC1=O 50148544 573241043 /nfs/dbraw/zinc/24/10/43/573241043.db2.gz ITLCYXVXMBHHKZ-SECBINFHSA-N 1 2 180.251 1.344 10 30 ADEELO CC[N@@H+](CCC#N)[C@@H]1CCCC1=O 50148544 573241048 /nfs/dbraw/zinc/24/10/48/573241048.db2.gz ITLCYXVXMBHHKZ-SECBINFHSA-N 1 2 180.251 1.344 10 30 ADEELO C[NH2+][C@]1(C#N)CCC[C@@H](C)[C@H]1C 82860142 573241471 /nfs/dbraw/zinc/24/14/71/573241471.db2.gz FHAZMEPQTVFZEC-BBBLOLIVSA-N 1 2 166.268 1.924 10 30 ADEELO CCC1(C[NH2+]CC#N)CCOCC1 308320620 573242037 /nfs/dbraw/zinc/24/20/37/573242037.db2.gz AXFFTYZIJSMQHN-UHFFFAOYSA-N 1 2 182.267 1.306 10 30 ADEELO CC[C@H](C#N)[N@H+](C)C[C@@H]1CCOC1 308320127 573242232 /nfs/dbraw/zinc/24/22/32/573242232.db2.gz YBEKNTDHFZXYSO-VHSXEESVSA-N 1 2 182.267 1.257 10 30 ADEELO CC[C@H](C#N)[N@@H+](C)C[C@@H]1CCOC1 308320127 573242239 /nfs/dbraw/zinc/24/22/39/573242239.db2.gz YBEKNTDHFZXYSO-VHSXEESVSA-N 1 2 182.267 1.257 10 30 ADEELO CC1(C)[C@H]2C[N@@H+](C(C)(C)C#N)C[C@H]21 306215410 573243050 /nfs/dbraw/zinc/24/30/50/573243050.db2.gz ZVIGSWZJJJFWMQ-DTORHVGOSA-N 1 2 178.279 1.876 10 30 ADEELO CC1(C)[C@H]2C[N@H+](C(C)(C)C#N)C[C@H]21 306215410 573243056 /nfs/dbraw/zinc/24/30/56/573243056.db2.gz ZVIGSWZJJJFWMQ-DTORHVGOSA-N 1 2 178.279 1.876 10 30 ADEELO CC[C@@H](C)C[N@H+](CCO)[C@H](C)C#N 308320451 573243229 /nfs/dbraw/zinc/24/32/29/573243229.db2.gz YGHZIGFURBDDTC-NXEZZACHSA-N 1 2 184.283 1.239 10 30 ADEELO CC[C@@H](C)C[N@@H+](CCO)[C@H](C)C#N 308320451 573243231 /nfs/dbraw/zinc/24/32/31/573243231.db2.gz YGHZIGFURBDDTC-NXEZZACHSA-N 1 2 184.283 1.239 10 30 ADEELO CC[C@@H](C#N)[N@H+](C)C[C@H]1CCOC1 308320128 573243565 /nfs/dbraw/zinc/24/35/65/573243565.db2.gz YBEKNTDHFZXYSO-ZJUUUORDSA-N 1 2 182.267 1.257 10 30 ADEELO CC[C@@H](C#N)[N@@H+](C)C[C@H]1CCOC1 308320128 573243576 /nfs/dbraw/zinc/24/35/76/573243576.db2.gz YBEKNTDHFZXYSO-ZJUUUORDSA-N 1 2 182.267 1.257 10 30 ADEELO C[C@@H]1CC[C@](C#N)([NH2+]CCO)[C@H](C)C1 82860436 573243765 /nfs/dbraw/zinc/24/37/65/573243765.db2.gz VVUNTDGMLFJGNQ-GMTAPVOTSA-N 1 2 196.294 1.287 10 30 ADEELO CC[C@H](C#N)[N@H+](C)C[C@H]1CCOC1 308320125 573245502 /nfs/dbraw/zinc/24/55/02/573245502.db2.gz YBEKNTDHFZXYSO-NXEZZACHSA-N 1 2 182.267 1.257 10 30 ADEELO CC[C@H](C#N)[N@@H+](C)C[C@H]1CCOC1 308320125 573245506 /nfs/dbraw/zinc/24/55/06/573245506.db2.gz YBEKNTDHFZXYSO-NXEZZACHSA-N 1 2 182.267 1.257 10 30 ADEELO CC(=O)[C@H](C)[N@@H+](CCC#N)C(C)C 50153496 573245801 /nfs/dbraw/zinc/24/58/01/573245801.db2.gz LFKOAVMSVRXDOI-VIFPVBQESA-N 1 2 182.267 1.588 10 30 ADEELO CC(=O)[C@H](C)[N@H+](CCC#N)C(C)C 50153496 573245807 /nfs/dbraw/zinc/24/58/07/573245807.db2.gz LFKOAVMSVRXDOI-VIFPVBQESA-N 1 2 182.267 1.588 10 30 ADEELO CC(=O)[C@@H](C)[N@@H+](CCC#N)C(C)C 50153498 573245936 /nfs/dbraw/zinc/24/59/36/573245936.db2.gz LFKOAVMSVRXDOI-SECBINFHSA-N 1 2 182.267 1.588 10 30 ADEELO CC(=O)[C@@H](C)[N@H+](CCC#N)C(C)C 50153498 573245941 /nfs/dbraw/zinc/24/59/41/573245941.db2.gz LFKOAVMSVRXDOI-SECBINFHSA-N 1 2 182.267 1.588 10 30 ADEELO SCCc1[nH]cc(-c2cc[nH]c2)[nH+]1 259046368 573246016 /nfs/dbraw/zinc/24/60/16/573246016.db2.gz IDFGMBBJRCHNCJ-UHFFFAOYSA-N 1 2 193.275 1.877 10 30 ADEELO O=CC[N@H+](Cc1ccco1)C1CC1 50155005 573246634 /nfs/dbraw/zinc/24/66/34/573246634.db2.gz PMGFPSIAFGEXJR-UHFFFAOYSA-N 1 2 179.219 1.443 10 30 ADEELO O=CC[N@@H+](Cc1ccco1)C1CC1 50155005 573246638 /nfs/dbraw/zinc/24/66/38/573246638.db2.gz PMGFPSIAFGEXJR-UHFFFAOYSA-N 1 2 179.219 1.443 10 30 ADEELO Cc1ccsc1C[C@H]([NH3+])C#N 259053118 573246690 /nfs/dbraw/zinc/24/66/90/573246690.db2.gz LWGMYUSLOZGLBW-ZETCQYMHSA-N 1 2 166.249 1.450 10 30 ADEELO C[C@@H]1CCC[C@@](C#N)([NH2+]CCO)[C@@H]1C 82860430 573246802 /nfs/dbraw/zinc/24/68/02/573246802.db2.gz DZKTYMQUXLZEQX-MXWKQRLJSA-N 1 2 196.294 1.287 10 30 ADEELO CC[N@H+](C[C@@H](C)C#N)[C@@H]1CCCC1=O 50153191 573246878 /nfs/dbraw/zinc/24/68/78/573246878.db2.gz NFNWVVGGTNPJKZ-VHSXEESVSA-N 1 2 194.278 1.590 10 30 ADEELO CC[N@@H+](C[C@@H](C)C#N)[C@@H]1CCCC1=O 50153191 573246881 /nfs/dbraw/zinc/24/68/81/573246881.db2.gz NFNWVVGGTNPJKZ-VHSXEESVSA-N 1 2 194.278 1.590 10 30 ADEELO CC(C)(C)CCCOC[C@H]([NH3+])C#N 308322236 573249658 /nfs/dbraw/zinc/24/96/58/573249658.db2.gz CDWLDLREVOXAJZ-SECBINFHSA-N 1 2 184.283 1.680 10 30 ADEELO N#CCC[N@H+]1CCC[C@H]1CF 306873420 573255661 /nfs/dbraw/zinc/25/56/61/573255661.db2.gz XMGDGLMOBVOYRI-QMMMGPOBSA-N 1 2 156.204 1.334 10 30 ADEELO N#CCC[N@@H+]1CCC[C@H]1CF 306873420 573255664 /nfs/dbraw/zinc/25/56/64/573255664.db2.gz XMGDGLMOBVOYRI-QMMMGPOBSA-N 1 2 156.204 1.334 10 30 ADEELO N#C[C@H]1CCC[NH2+][C@@H]1c1ccncc1 259397147 573256786 /nfs/dbraw/zinc/25/67/86/573256786.db2.gz AZYUBCZCLPXULI-GHMZBOCLSA-N 1 2 187.246 1.646 10 30 ADEELO Cc1nc(C)c(C[C@@H]([NH3+])C#N)s1 259397380 573257085 /nfs/dbraw/zinc/25/70/85/573257085.db2.gz BCUIWKUEEJHZCX-SSDOTTSWSA-N 1 2 181.264 1.153 10 30 ADEELO N#C[C@@H]1[NH2+]C[C@@H]2c3ccccc3C[C@@H]21 259397225 573259894 /nfs/dbraw/zinc/25/98/94/573259894.db2.gz BANLIEOTYYPAQU-TUAOUCFPSA-N 1 2 184.242 1.438 10 30 ADEELO Cc1ccsc1C[C@@H]([NH3+])C#N 259053114 573261177 /nfs/dbraw/zinc/26/11/77/573261177.db2.gz LWGMYUSLOZGLBW-SSDOTTSWSA-N 1 2 166.249 1.450 10 30 ADEELO C[N@@H+]1C[C@H](C#N)[C@@H](c2ccccn2)C1 259398874 573261187 /nfs/dbraw/zinc/26/11/87/573261187.db2.gz BHCALWKSRGFKQS-UWVGGRQHSA-N 1 2 187.246 1.250 10 30 ADEELO C[N@H+]1C[C@H](C#N)[C@@H](c2ccccn2)C1 259398874 573261194 /nfs/dbraw/zinc/26/11/94/573261194.db2.gz BHCALWKSRGFKQS-UWVGGRQHSA-N 1 2 187.246 1.250 10 30 ADEELO C=CC[C@H](C)[C@H](CC1CC1)[NH2+]N 715751182 573270266 /nfs/dbraw/zinc/27/02/66/573270266.db2.gz YCSYKKINWGOUFN-WPRPVWTQSA-N 1 2 168.284 1.831 10 30 ADEELO C=CC[C@@H](C)[C@@H](CC)[NH2+]N 715751599 573272894 /nfs/dbraw/zinc/27/28/94/573272894.db2.gz ZNWJQBRUHNZPFR-HTQZYQBOSA-N 1 2 142.246 1.441 10 30 ADEELO C=CC[C@H](C)[C@@H]([NH2+]N)[C@H]1CCCOC1 715756443 573275787 /nfs/dbraw/zinc/27/57/87/573275787.db2.gz IVEWNFZIHAWUGI-GARJFASQSA-N 1 2 198.310 1.457 10 30 ADEELO C=CC[C@H](C)[C@H]([NH2+]N)[C@H]1CCO[C@H]1C 715756393 573276018 /nfs/dbraw/zinc/27/60/18/573276018.db2.gz ITDVDMBRYVOCAE-NAKRPEOUSA-N 1 2 198.310 1.456 10 30 ADEELO C[C@H](C#N)[NH2+]C[C@H]1CCC[C@@H](CO)C1 308537072 573276138 /nfs/dbraw/zinc/27/61/38/573276138.db2.gz MPXLHAIFUTZBLE-OUAUKWLOSA-N 1 2 196.294 1.287 10 30 ADEELO C[C@H](C#N)[NH2+]C[C@@H]1CCC[C@H](CO)C1 308537070 573276171 /nfs/dbraw/zinc/27/61/71/573276171.db2.gz MPXLHAIFUTZBLE-MXWKQRLJSA-N 1 2 196.294 1.287 10 30 ADEELO C=C(C)[C@@H]([NH2+]CC)C(=O)OCC 158892596 573279145 /nfs/dbraw/zinc/27/91/45/573279145.db2.gz WYFXJXNOAPLCRF-MRVPVSSYSA-N 1 2 171.240 1.104 10 30 ADEELO C=C(C)[C@H]([NH2+]C(C)C)C(=O)OC 158891613 573281566 /nfs/dbraw/zinc/28/15/66/573281566.db2.gz XNCJFCQMFPERBC-QMMMGPOBSA-N 1 2 171.240 1.102 10 30 ADEELO Cc1nc2cc([C@@H]([NH3+])C=O)ccc2[nH]1 259399439 573281588 /nfs/dbraw/zinc/28/15/88/573281588.db2.gz OBMATVLQHKTNDK-QMMMGPOBSA-N 1 2 189.218 1.070 10 30 ADEELO Cc1nc2ccc([C@@H]([NH3+])C=O)cc2[nH]1 259399439 573281595 /nfs/dbraw/zinc/28/15/95/573281595.db2.gz OBMATVLQHKTNDK-QMMMGPOBSA-N 1 2 189.218 1.070 10 30 ADEELO C[C@H](C#N)[C@H](C)[NH2+]Cc1ccccn1 308537532 573281973 /nfs/dbraw/zinc/28/19/73/573281973.db2.gz TUUJHTTUORPPCN-ZJUUUORDSA-N 1 2 189.262 1.719 10 30 ADEELO C=C(C)[C@@H]([NH2+]CC(C)C)C(=O)OC 158908788 573283750 /nfs/dbraw/zinc/28/37/50/573283750.db2.gz LTVNSOFVZDMAJV-SECBINFHSA-N 1 2 185.267 1.350 10 30 ADEELO C=C(C)[C@H]([NH2+]C1CCCC1)C(=O)OC 158911245 573284419 /nfs/dbraw/zinc/28/44/19/573284419.db2.gz GLPMASGBYJUCOB-JTQLQIEISA-N 1 2 197.278 1.636 10 30 ADEELO C=C(C)[C@H]([NH2+][C@H](C)CC)C(=O)OCC 158915319 573284474 /nfs/dbraw/zinc/28/44/74/573284474.db2.gz MIJSLYBSWFSULS-ZJUUUORDSA-N 1 2 199.294 1.882 10 30 ADEELO C=C(C)[C@H]([NH2+][C@@H](C)CC)C(=O)OCC 158915485 573284736 /nfs/dbraw/zinc/28/47/36/573284736.db2.gz MIJSLYBSWFSULS-UWVGGRQHSA-N 1 2 199.294 1.882 10 30 ADEELO C[N@H+]([C@H]1CCCOC1)C(C)(C)C#N 260201936 573284843 /nfs/dbraw/zinc/28/48/43/573284843.db2.gz VJYGFMNFNJJCMQ-VIFPVBQESA-N 1 2 182.267 1.399 10 30 ADEELO C[N@@H+]([C@H]1CCCOC1)C(C)(C)C#N 260201936 573284851 /nfs/dbraw/zinc/28/48/51/573284851.db2.gz VJYGFMNFNJJCMQ-VIFPVBQESA-N 1 2 182.267 1.399 10 30 ADEELO C=C(C)[C@@H]([NH2+]CC1CC1)C(=O)OCC 158910676 573285118 /nfs/dbraw/zinc/28/51/18/573285118.db2.gz SVLDVHSDBLQGRE-SNVBAGLBSA-N 1 2 197.278 1.494 10 30 ADEELO C[C@H](C#N)[C@@H](C)[NH2+]Cc1ccccn1 308537527 573285130 /nfs/dbraw/zinc/28/51/30/573285130.db2.gz TUUJHTTUORPPCN-NXEZZACHSA-N 1 2 189.262 1.719 10 30 ADEELO C=C(C)[C@@H]([NH2+]CC1CC1)C(=O)OC 158910516 573285193 /nfs/dbraw/zinc/28/51/93/573285193.db2.gz UOFARYLETJPCHS-SECBINFHSA-N 1 2 183.251 1.104 10 30 ADEELO Cc1cc(NCCF)c(C#N)c(C)[nH+]1 306238697 573285248 /nfs/dbraw/zinc/28/52/48/573285248.db2.gz POAKRMXHEZMUJU-UHFFFAOYSA-N 1 2 193.225 1.952 10 30 ADEELO CCOCCC[C@]1(C#N)CCCC[NH2+]1 308538854 573285297 /nfs/dbraw/zinc/28/52/97/573285297.db2.gz NEBAMULDNWWDRD-NSHDSACASA-N 1 2 196.294 1.839 10 30 ADEELO C=C(C)[C@@H]([NH2+][C@H](C)CC)C(=O)OC 158915033 573285516 /nfs/dbraw/zinc/28/55/16/573285516.db2.gz YGEVGONBKSSFCJ-RKDXNWHRSA-N 1 2 185.267 1.492 10 30 ADEELO C[N@H+]([C@@H]1CCCOC1)C(C)(C)C#N 260201933 573286071 /nfs/dbraw/zinc/28/60/71/573286071.db2.gz VJYGFMNFNJJCMQ-SECBINFHSA-N 1 2 182.267 1.399 10 30 ADEELO C[N@@H+]([C@@H]1CCCOC1)C(C)(C)C#N 260201933 573286076 /nfs/dbraw/zinc/28/60/76/573286076.db2.gz VJYGFMNFNJJCMQ-SECBINFHSA-N 1 2 182.267 1.399 10 30 ADEELO C=C(C)[C@@H]([NH2+]CC(C)C)C(=O)OCC 158908944 573286201 /nfs/dbraw/zinc/28/62/01/573286201.db2.gz PUIOECLYOMNRPF-SNVBAGLBSA-N 1 2 199.294 1.740 10 30 ADEELO Cn1c[nH+]cc1-c1ccccc1C#N 221321697 573286203 /nfs/dbraw/zinc/28/62/03/573286203.db2.gz PQYBBOWTPDYHEZ-UHFFFAOYSA-N 1 2 183.214 1.959 10 30 ADEELO C/[NH+]=C(\SC)c1cc[nH]c1 259073142 573298013 /nfs/dbraw/zinc/29/80/13/573298013.db2.gz FJFRHEGJUJZTPE-FPLPWBNLSA-N 1 2 154.238 1.754 10 30 ADEELO Cc1cn2c([nH+]1)CC[C@@H](C#N)C2 259606235 573305935 /nfs/dbraw/zinc/30/59/35/573305935.db2.gz DFTGDEUALCUATE-QMMMGPOBSA-N 1 2 161.208 1.278 10 30 ADEELO CC[C@@H](C#N)n1c[nH+]c(C)c1 259606389 573308077 /nfs/dbraw/zinc/30/80/77/573308077.db2.gz DKPSSAUYQIOQSN-QMMMGPOBSA-N 1 2 149.197 1.666 10 30 ADEELO C#Cc1c[nH+]c(C)c(N)c1C 209765158 573308498 /nfs/dbraw/zinc/30/84/98/573308498.db2.gz QKKHJLCDAGJPBZ-UHFFFAOYSA-N 1 2 146.193 1.262 10 30 ADEELO COCCCC[C@]1(C#N)CCCC[NH2+]1 308552616 573323767 /nfs/dbraw/zinc/32/37/67/573323767.db2.gz SOKPNIAMFSGELD-NSHDSACASA-N 1 2 196.294 1.839 10 30 ADEELO 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ADEELO CC[C@@H](C#N)[N@@H+]1CC[C@@H](OC)C1 233841291 571745839 /nfs/dbraw/zinc/74/58/39/571745839.db2.gz SBBZTGYUOSAZNV-DTWKUNHWSA-N 1 2 168.240 1.009 10 30 ADEELO CC[C@@H](C#N)[N@H+]1CC[C@@H](OC)C1 233841291 571745842 /nfs/dbraw/zinc/74/58/42/571745842.db2.gz SBBZTGYUOSAZNV-DTWKUNHWSA-N 1 2 168.240 1.009 10 30 ADEELO COC[C@@H](C)[N@H+](CC#N)C(C)C 70715209 571746200 /nfs/dbraw/zinc/74/62/00/571746200.db2.gz VVDRSSQFCMANKF-SECBINFHSA-N 1 2 170.256 1.255 10 30 ADEELO COC[C@@H](C)[N@@H+](CC#N)C(C)C 70715209 571746202 /nfs/dbraw/zinc/74/62/02/571746202.db2.gz VVDRSSQFCMANKF-SECBINFHSA-N 1 2 170.256 1.255 10 30 ADEELO CC(C)[N@H+](CC#N)CC1CCOCC1 70715150 571746411 /nfs/dbraw/zinc/74/64/11/571746411.db2.gz ZSWOKABKNMGOEG-UHFFFAOYSA-N 1 2 196.294 1.647 10 30 ADEELO CC(C)[N@@H+](CC#N)CC1CCOCC1 70715150 571746414 /nfs/dbraw/zinc/74/64/14/571746414.db2.gz ZSWOKABKNMGOEG-UHFFFAOYSA-N 1 2 196.294 1.647 10 30 ADEELO Nc1[nH+]cccc1CCCC=O 70738863 571748468 /nfs/dbraw/zinc/74/84/68/571748468.db2.gz SJMQUSAQXCSXAA-UHFFFAOYSA-N 1 2 164.208 1.185 10 30 ADEELO Nc1cc(CCCC=O)cc[nH+]1 70739026 571748575 /nfs/dbraw/zinc/74/85/75/571748575.db2.gz RCMJTCHNMQNJOW-UHFFFAOYSA-N 1 2 164.208 1.185 10 30 ADEELO CC(C)=[NH+][C@H]1CCCC[C@H]1O 205004774 571749601 /nfs/dbraw/zinc/74/96/01/571749601.db2.gz VSHMEAQTYUVDMN-DTWKUNHWSA-N 1 2 155.241 1.771 10 30 ADEELO C=CC[NH2+][C@]1(C(=O)OC)CC[C@H](C)C1 70764087 571753982 /nfs/dbraw/zinc/75/39/82/571753982.db2.gz TVZNCLPVGOPSQN-GXSJLCMTSA-N 1 2 197.278 1.494 10 30 ADEELO CC(C)=[NH+][C@@H]1CCCC[C@@H]1O 205004737 571752306 /nfs/dbraw/zinc/75/23/06/571752306.db2.gz VSHMEAQTYUVDMN-BDAKNGLRSA-N 1 2 155.241 1.771 10 30 ADEELO CC(C)=[NH+][C@H]1CCCC[C@@H]1O 205004751 571752383 /nfs/dbraw/zinc/75/23/83/571752383.db2.gz VSHMEAQTYUVDMN-IUCAKERBSA-N 1 2 155.241 1.771 10 30 ADEELO C=CC[NH2+][C@]1(C(=O)OC)CC[C@@H](C)C1 70764086 571752612 /nfs/dbraw/zinc/75/26/12/571752612.db2.gz TVZNCLPVGOPSQN-MWLCHTKSSA-N 1 2 197.278 1.494 10 30 ADEELO Cc1[nH+]c2cccc(CC#N)c2n1C 214414403 571754553 /nfs/dbraw/zinc/75/45/53/571754553.db2.gz AOAROJKVLCDZSH-UHFFFAOYSA-N 1 2 185.230 1.948 10 30 ADEELO C=CC[NH2+][C@@]1(C(=O)OC)CC[C@@H](C)C1 70764088 571752685 /nfs/dbraw/zinc/75/26/85/571752685.db2.gz TVZNCLPVGOPSQN-KOLCDFICSA-N 1 2 197.278 1.494 10 30 ADEELO C=CC[NH2+][C@@]1(C(=O)OC)CC[C@H](C)C1 70764089 571753966 /nfs/dbraw/zinc/75/39/66/571753966.db2.gz TVZNCLPVGOPSQN-ONGXEEELSA-N 1 2 197.278 1.494 10 30 ADEELO Cc1[nH+]c2c(CC#N)cccc2n1C 214414329 571756032 /nfs/dbraw/zinc/75/60/32/571756032.db2.gz QNNGWUJVJRVHKM-UHFFFAOYSA-N 1 2 185.230 1.948 10 30 ADEELO CC(C)(C)C#CC[C@H]([NH3+])c1cnn[nH]1 300723066 571756235 /nfs/dbraw/zinc/75/62/35/571756235.db2.gz CJVAPJZDZSGDCX-QMMMGPOBSA-N 1 2 192.266 1.244 10 30 ADEELO C=CCOC(=O)N(C)Cc1[nH]cc[nH+]1 70819029 571756552 /nfs/dbraw/zinc/75/65/52/571756552.db2.gz PVQXNVXYSXJQKM-UHFFFAOYSA-N 1 2 195.222 1.164 10 30 ADEELO Cc1[nH+]cnc2c1c(CC#N)cn2C 214450890 571757604 /nfs/dbraw/zinc/75/76/04/571757604.db2.gz CDWYJAYXDVAHTQ-UHFFFAOYSA-N 1 2 186.218 1.343 10 30 ADEELO Cc1nc2c(c[nH+]1)c(CC#N)cn2C 214451046 571758553 /nfs/dbraw/zinc/75/85/53/571758553.db2.gz BOVFRZCWXOHUKA-UHFFFAOYSA-N 1 2 186.218 1.343 10 30 ADEELO O=C[C@H]1CCC[N@H+](COCC2CC2)C1 236421619 571758828 /nfs/dbraw/zinc/75/88/28/571758828.db2.gz JWTCOPMSLRYZJW-NSHDSACASA-N 1 2 197.278 1.281 10 30 ADEELO O=C[C@H]1CCC[N@@H+](COCC2CC2)C1 236421619 571758831 /nfs/dbraw/zinc/75/88/31/571758831.db2.gz JWTCOPMSLRYZJW-NSHDSACASA-N 1 2 197.278 1.281 10 30 ADEELO C[C@H]1CCCC(=[NH+]n2cncn2)C1 379358633 571760391 /nfs/dbraw/zinc/76/03/91/571760391.db2.gz VXCBZERWXFYSRM-QMMMGPOBSA-N 1 2 178.239 1.692 10 30 ADEELO CC1(C)CCC(=[NH+]n2cncn2)C1 379356714 571760481 /nfs/dbraw/zinc/76/04/81/571760481.db2.gz PBGOPFRQQHLONY-UHFFFAOYSA-N 1 2 178.239 1.692 10 30 ADEELO C[C@@H]1CCCC(=[NH+]n2cncn2)C1 379358632 571760647 /nfs/dbraw/zinc/76/06/47/571760647.db2.gz VXCBZERWXFYSRM-MRVPVSSYSA-N 1 2 178.239 1.692 10 30 ADEELO CC(C)(C)C[NH2+]C(C)(C)C#N 17438954 571761933 /nfs/dbraw/zinc/76/19/33/571761933.db2.gz MFVUPJJZHCDPFU-UHFFFAOYSA-N 1 2 154.257 1.924 10 30 ADEELO C[C@@H](C#N)[NH2+][C@H]1CCC[C@@H]1C 70829778 571762444 /nfs/dbraw/zinc/76/24/44/571762444.db2.gz LTMLPSHYDWOQFZ-CIUDSAMLSA-N 1 2 152.241 1.677 10 30 ADEELO C[C@@H](C#N)[NH2+][C@@H]1CCC[C@@H]1C 70829786 571762679 /nfs/dbraw/zinc/76/26/79/571762679.db2.gz LTMLPSHYDWOQFZ-XHNCKOQMSA-N 1 2 152.241 1.677 10 30 ADEELO C=CC[C@H]([NH3+])C(F)(F)Cl 221032587 571763097 /nfs/dbraw/zinc/76/30/97/571763097.db2.gz XCIRMTJITXNHNM-BYPYZUCNSA-N 1 2 155.575 1.721 10 30 ADEELO CC(C)C[C@@H](C)[NH2+]CC#N 37264926 571763378 /nfs/dbraw/zinc/76/33/78/571763378.db2.gz XUHNPLCSGOAKTA-MRVPVSSYSA-N 1 2 140.230 1.534 10 30 ADEELO CC(C)C[C@H](C)[NH2+]CC#N 37264927 571763602 /nfs/dbraw/zinc/76/36/02/571763602.db2.gz XUHNPLCSGOAKTA-QMMMGPOBSA-N 1 2 140.230 1.534 10 30 ADEELO C=CC(C)(C)[C@H](C#N)[NH+](C)C 17569739 571764813 /nfs/dbraw/zinc/76/48/13/571764813.db2.gz IAHAIRPLDZRDRF-QMMMGPOBSA-N 1 2 152.241 1.652 10 30 ADEELO N#C[C@H]1C2CC(C2)[N@@H+]1C1CC1 18464289 571768582 /nfs/dbraw/zinc/76/85/82/571768582.db2.gz SUHCCJZOSCTJBN-DMBGQZSHSA-N 1 2 148.209 1.135 10 30 ADEELO C=CC(C)(C)[C@@H](C#N)[NH+](C)C 17569741 571765567 /nfs/dbraw/zinc/76/55/67/571765567.db2.gz IAHAIRPLDZRDRF-MRVPVSSYSA-N 1 2 152.241 1.652 10 30 ADEELO N#C[C@@H]1C2CC(C2)[N@@H+]1C1CC1 18464286 571767144 /nfs/dbraw/zinc/76/71/44/571767144.db2.gz SUHCCJZOSCTJBN-KPIFQKDSSA-N 1 2 148.209 1.135 10 30 ADEELO N#C[C@@H]1C2CC(C2)[N@H+]1C1CC1 18464286 571767146 /nfs/dbraw/zinc/76/71/46/571767146.db2.gz SUHCCJZOSCTJBN-KPIFQKDSSA-N 1 2 148.209 1.135 10 30 ADEELO N#CCc1c[nH+]cn1C1CC1 17998412 571767275 /nfs/dbraw/zinc/76/72/75/571767275.db2.gz XCANIWNQRBIRDV-UHFFFAOYSA-N 1 2 147.181 1.284 10 30 ADEELO N#C[C@H]1C2CC(C2)[N@H+]1C1CC1 18464289 571768586 /nfs/dbraw/zinc/76/85/86/571768586.db2.gz SUHCCJZOSCTJBN-DMBGQZSHSA-N 1 2 148.209 1.135 10 30 ADEELO C[C@H](O)C[N@H+](C1CC1)C(C)(C)C#N 687799085 571769102 /nfs/dbraw/zinc/76/91/02/571769102.db2.gz XVYQSXMYHCSZGZ-QMMMGPOBSA-N 1 2 182.267 1.134 10 30 ADEELO C[C@H](O)C[N@@H+](C1CC1)C(C)(C)C#N 687799085 571769105 /nfs/dbraw/zinc/76/91/05/571769105.db2.gz XVYQSXMYHCSZGZ-QMMMGPOBSA-N 1 2 182.267 1.134 10 30 ADEELO C[C@@H](O)C[N@@H+](C1CC1)C(C)(C)C#N 687799084 571770435 /nfs/dbraw/zinc/77/04/35/571770435.db2.gz XVYQSXMYHCSZGZ-MRVPVSSYSA-N 1 2 182.267 1.134 10 30 ADEELO C[C@@H](O)C[N@H+](C1CC1)C(C)(C)C#N 687799084 571770430 /nfs/dbraw/zinc/77/04/30/571770430.db2.gz XVYQSXMYHCSZGZ-MRVPVSSYSA-N 1 2 182.267 1.134 10 30 ADEELO C[NH+](C)[C@H](C#N)[C@H]1CC=CCC1 37354735 571772961 /nfs/dbraw/zinc/77/29/61/571772961.db2.gz ORKXMOHWBZANKH-VHSXEESVSA-N 1 2 164.252 1.796 10 30 ADEELO C=CC[C@@H]([NH3+])C(F)(F)Cl 221032638 571773521 /nfs/dbraw/zinc/77/35/21/571773521.db2.gz XCIRMTJITXNHNM-SCSAIBSYSA-N 1 2 155.575 1.721 10 30 ADEELO C[NH+](C)[C@@](C)(C#N)C1CC1 37354824 571775182 /nfs/dbraw/zinc/77/51/82/571775182.db2.gz ADGIZQSBWCLGGB-QMMMGPOBSA-N 1 2 138.214 1.240 10 30 ADEELO C[NH+](C)[C@](C)(C#N)C1CC1 37354822 571776194 /nfs/dbraw/zinc/77/61/94/571776194.db2.gz ADGIZQSBWCLGGB-MRVPVSSYSA-N 1 2 138.214 1.240 10 30 ADEELO C[NH+](C)[C@H](C#N)[C@@H]1CC=CCC1 37354739 571778026 /nfs/dbraw/zinc/77/80/26/571778026.db2.gz ORKXMOHWBZANKH-NXEZZACHSA-N 1 2 164.252 1.796 10 30 ADEELO C[N@H+]([C@@H]1CCC[C@H]1O)C1(C#N)CCC1 687721765 571778316 /nfs/dbraw/zinc/77/83/16/571778316.db2.gz ANZGKSZTYVRBAS-NXEZZACHSA-N 1 2 194.278 1.278 10 30 ADEELO C[N@@H+]([C@@H]1CCC[C@H]1O)C1(C#N)CCC1 687721765 571778317 /nfs/dbraw/zinc/77/83/17/571778317.db2.gz ANZGKSZTYVRBAS-NXEZZACHSA-N 1 2 194.278 1.278 10 30 ADEELO C[N@H+]([C@@H]1CCC[C@@H]1O)C1(C#N)CCC1 687721768 571781470 /nfs/dbraw/zinc/78/14/70/571781470.db2.gz ANZGKSZTYVRBAS-ZJUUUORDSA-N 1 2 194.278 1.278 10 30 ADEELO C[N@@H+]([C@@H]1CCC[C@@H]1O)C1(C#N)CCC1 687721768 571781471 /nfs/dbraw/zinc/78/14/71/571781471.db2.gz ANZGKSZTYVRBAS-ZJUUUORDSA-N 1 2 194.278 1.278 10 30 ADEELO C[N@H+]([C@H]1CCC[C@H]1O)C1(C#N)CCC1 687721767 571778751 /nfs/dbraw/zinc/77/87/51/571778751.db2.gz ANZGKSZTYVRBAS-VHSXEESVSA-N 1 2 194.278 1.278 10 30 ADEELO C[N@@H+]([C@H]1CCC[C@H]1O)C1(C#N)CCC1 687721767 571778753 /nfs/dbraw/zinc/77/87/53/571778753.db2.gz ANZGKSZTYVRBAS-VHSXEESVSA-N 1 2 194.278 1.278 10 30 ADEELO C[N@H+]([C@H]1CCC[C@@H]1O)C1(C#N)CCC1 687721766 571780351 /nfs/dbraw/zinc/78/03/51/571780351.db2.gz ANZGKSZTYVRBAS-UWVGGRQHSA-N 1 2 194.278 1.278 10 30 ADEELO C[N@@H+]([C@H]1CCC[C@@H]1O)C1(C#N)CCC1 687721766 571780355 /nfs/dbraw/zinc/78/03/55/571780355.db2.gz ANZGKSZTYVRBAS-UWVGGRQHSA-N 1 2 194.278 1.278 10 30 ADEELO CC[C@H](C#N)[NH2+][C@H]1CCO[C@@H](C)C1 233890715 571780809 /nfs/dbraw/zinc/78/08/09/571780809.db2.gz PBQAGCYSHYUCGK-AEJSXWLSSA-N 1 2 182.267 1.446 10 30 ADEELO C[N@@H+]1CCC(=NN2CCCCC2)C1 379388911 571783814 /nfs/dbraw/zinc/78/38/14/571783814.db2.gz KLWRLXQZEIYTSH-UHFFFAOYSA-N 1 2 181.283 1.164 10 30 ADEELO C[N@H+]1CCC(=NN2CCCCC2)C1 379388911 571783815 /nfs/dbraw/zinc/78/38/15/571783815.db2.gz KLWRLXQZEIYTSH-UHFFFAOYSA-N 1 2 181.283 1.164 10 30 ADEELO C=C[C@@H]([NH2+]C1(C)CCC1)C(=O)OC 301011609 571784367 /nfs/dbraw/zinc/78/43/67/571784367.db2.gz GINRPCWUXJCEEI-MRVPVSSYSA-N 1 2 183.251 1.246 10 30 ADEELO C=C[C@H]([NH2+]C1(C)CCC1)C(=O)OC 301011611 571785890 /nfs/dbraw/zinc/78/58/90/571785890.db2.gz GINRPCWUXJCEEI-QMMMGPOBSA-N 1 2 183.251 1.246 10 30 ADEELO C=C[C@@H]([NH2+]C(C)(C)CC)C(=O)OC 301011495 571787995 /nfs/dbraw/zinc/78/79/95/571787995.db2.gz GFTXHLSRXJBZNT-MRVPVSSYSA-N 1 2 185.267 1.492 10 30 ADEELO C=C[C@H]([NH2+]C(C)(C)CC)C(=O)OC 301011496 571788980 /nfs/dbraw/zinc/78/89/80/571788980.db2.gz GFTXHLSRXJBZNT-QMMMGPOBSA-N 1 2 185.267 1.492 10 30 ADEELO CC[N@H+](C[C@@H](C)C#N)[C@H](C)C(C)=O 249988682 571789538 /nfs/dbraw/zinc/78/95/38/571789538.db2.gz SZICJIULZXGGKL-DTWKUNHWSA-N 1 2 182.267 1.445 10 30 ADEELO CC[N@@H+](C[C@@H](C)C#N)[C@H](C)C(C)=O 249988682 571789543 /nfs/dbraw/zinc/78/95/43/571789543.db2.gz SZICJIULZXGGKL-DTWKUNHWSA-N 1 2 182.267 1.445 10 30 ADEELO C[C@@H](CC#N)[NH2+][C@@H](C)CC#N 2014198 571790260 /nfs/dbraw/zinc/79/02/60/571790260.db2.gz XCZJUCJIQIXSBZ-YUMQZZPRSA-N 1 2 151.213 1.180 10 30 ADEELO C[C@@H](CC#N)[NH2+][C@H](C)CC#N 2014199 571790344 /nfs/dbraw/zinc/79/03/44/571790344.db2.gz XCZJUCJIQIXSBZ-OCAPTIKFSA-N 1 2 151.213 1.180 10 30 ADEELO C[C@H](CC#N)[NH2+][C@H](C)CC#N 2014202 571790378 /nfs/dbraw/zinc/79/03/78/571790378.db2.gz XCZJUCJIQIXSBZ-HTQZYQBOSA-N 1 2 151.213 1.180 10 30 ADEELO CC[N@H+](C[C@H](C)C#N)[C@H](C)C(C)=O 249988687 571790736 /nfs/dbraw/zinc/79/07/36/571790736.db2.gz SZICJIULZXGGKL-RKDXNWHRSA-N 1 2 182.267 1.445 10 30 ADEELO CC[N@@H+](C[C@H](C)C#N)[C@H](C)C(C)=O 249988687 571790738 /nfs/dbraw/zinc/79/07/38/571790738.db2.gz SZICJIULZXGGKL-RKDXNWHRSA-N 1 2 182.267 1.445 10 30 ADEELO CC(C)[N@H+](CC#N)CC(C)(C)CO 687801316 571794896 /nfs/dbraw/zinc/79/48/96/571794896.db2.gz IFBGGIXMAJLQBK-UHFFFAOYSA-N 1 2 184.283 1.239 10 30 ADEELO CC(C)[N@@H+](CC#N)CC(C)(C)CO 687801316 571794900 /nfs/dbraw/zinc/79/49/00/571794900.db2.gz IFBGGIXMAJLQBK-UHFFFAOYSA-N 1 2 184.283 1.239 10 30 ADEELO CC[N@H+](C[C@H](C)C#N)[C@H]1CCCC1=O 249964380 571794958 /nfs/dbraw/zinc/79/49/58/571794958.db2.gz NFNWVVGGTNPJKZ-ZJUUUORDSA-N 1 2 194.278 1.590 10 30 ADEELO CC[N@@H+](C[C@H](C)C#N)[C@H]1CCCC1=O 249964380 571794959 /nfs/dbraw/zinc/79/49/59/571794959.db2.gz NFNWVVGGTNPJKZ-ZJUUUORDSA-N 1 2 194.278 1.590 10 30 ADEELO CN(C)/C=[NH+]/c1cc(N)ccc1C#N 116900121 571796805 /nfs/dbraw/zinc/79/68/05/571796805.db2.gz RRHORSNRWODYKS-NTUHNPAUSA-N 1 2 188.234 1.362 10 30 ADEELO CC[N@H+](C[C@@H](C)C#N)[C@H]1CCCC1=O 249964377 571796938 /nfs/dbraw/zinc/79/69/38/571796938.db2.gz NFNWVVGGTNPJKZ-UWVGGRQHSA-N 1 2 194.278 1.590 10 30 ADEELO CC[N@@H+](C[C@@H](C)C#N)[C@H]1CCCC1=O 249964377 571796941 /nfs/dbraw/zinc/79/69/41/571796941.db2.gz NFNWVVGGTNPJKZ-UWVGGRQHSA-N 1 2 194.278 1.590 10 30 ADEELO COCCC[NH2+]C1(C#N)CCCCC1 20177897 571797284 /nfs/dbraw/zinc/79/72/84/571797284.db2.gz AEJCQQGQHJCWAH-UHFFFAOYSA-N 1 2 196.294 1.839 10 30 ADEELO Cc1cc(/C(N)=[NH+]/O)ccc1N(C)C 37733980 571798602 /nfs/dbraw/zinc/79/86/02/571798602.db2.gz SOFNUEQQMRVQRZ-UHFFFAOYSA-N 1 2 193.250 1.156 10 30 ADEELO CC[C@](C#N)(C(C)C)[NH+](C)C 37755148 571798849 /nfs/dbraw/zinc/79/88/49/571798849.db2.gz WCLPKVLJLFRTOD-VIFPVBQESA-N 1 2 154.257 1.876 10 30 ADEELO CC[C@@](C#N)(C(C)C)[NH+](C)C 37755147 571798937 /nfs/dbraw/zinc/79/89/37/571798937.db2.gz WCLPKVLJLFRTOD-SECBINFHSA-N 1 2 154.257 1.876 10 30 ADEELO N#C[C@@H]1C[C@@H](C2CCC2)[NH2+]1 20837615 571800224 /nfs/dbraw/zinc/80/02/24/571800224.db2.gz OULXJHXXWQIILL-YUMQZZPRSA-N 1 2 136.198 1.041 10 30 ADEELO N#C[C@@H]1C[C@H](C2CCC2)[NH2+]1 20837621 571801057 /nfs/dbraw/zinc/80/10/57/571801057.db2.gz OULXJHXXWQIILL-JGVFFNPUSA-N 1 2 136.198 1.041 10 30 ADEELO C=C(C)CN(C)c1[nH+]cccc1CO 219339580 571802153 /nfs/dbraw/zinc/80/21/53/571802153.db2.gz DQOSHPLVPSAVAP-UHFFFAOYSA-N 1 2 192.262 1.586 10 30 ADEELO CN(C)/C=[NH+]/c1ccc(F)cc1C#N 2598650 571802268 /nfs/dbraw/zinc/80/22/68/571802268.db2.gz RTEOGFSTCTZJEW-NTUHNPAUSA-N 1 2 191.209 1.919 10 30 ADEELO N#C[C@H]1C[C@H](C2CCC2)[NH2+]1 20837623 571803283 /nfs/dbraw/zinc/80/32/83/571803283.db2.gz OULXJHXXWQIILL-HTQZYQBOSA-N 1 2 136.198 1.041 10 30 ADEELO C[C@@H](C#N)[N@@H+]1CCC[C@H]1CCCO 251022019 571803639 /nfs/dbraw/zinc/80/36/39/571803639.db2.gz DPYORVDKEOHPRN-UWVGGRQHSA-N 1 2 182.267 1.135 10 30 ADEELO C[C@@H](C#N)[N@H+]1CCC[C@H]1CCCO 251022019 571803647 /nfs/dbraw/zinc/80/36/47/571803647.db2.gz DPYORVDKEOHPRN-UWVGGRQHSA-N 1 2 182.267 1.135 10 30 ADEELO N#C[C@H]1C[C@@H](C2CCC2)[NH2+]1 20837618 571804115 /nfs/dbraw/zinc/80/41/15/571804115.db2.gz OULXJHXXWQIILL-SFYZADRCSA-N 1 2 136.198 1.041 10 30 ADEELO C[C@H](C#N)[N@@H+]1CCC[C@H]1CCCO 251022022 571804723 /nfs/dbraw/zinc/80/47/23/571804723.db2.gz DPYORVDKEOHPRN-ZJUUUORDSA-N 1 2 182.267 1.135 10 30 ADEELO C[C@H](C#N)[N@H+]1CCC[C@H]1CCCO 251022022 571804727 /nfs/dbraw/zinc/80/47/27/571804727.db2.gz DPYORVDKEOHPRN-ZJUUUORDSA-N 1 2 182.267 1.135 10 30 ADEELO COCC[N@H+]([C@@H](C)C#N)[C@H](C)C1CC1 251052389 571805949 /nfs/dbraw/zinc/80/59/49/571805949.db2.gz SNNOMVNHVBIPGE-VHSXEESVSA-N 1 2 196.294 1.645 10 30 ADEELO COCC[N@@H+]([C@@H](C)C#N)[C@H](C)C1CC1 251052389 571805955 /nfs/dbraw/zinc/80/59/55/571805955.db2.gz SNNOMVNHVBIPGE-VHSXEESVSA-N 1 2 196.294 1.645 10 30 ADEELO CC[C@@H](C#N)[N@H+](CC)C[C@H]1CCCO1 251192518 571808292 /nfs/dbraw/zinc/80/82/92/571808292.db2.gz CSAFAXPDZIVONL-WDEREUQCSA-N 1 2 196.294 1.789 10 30 ADEELO CC[C@@H](C#N)[N@@H+](CC)C[C@H]1CCCO1 251192518 571808296 /nfs/dbraw/zinc/80/82/96/571808296.db2.gz CSAFAXPDZIVONL-WDEREUQCSA-N 1 2 196.294 1.789 10 30 ADEELO CC[C@H](C#N)[N@@H+]1CCC[C@H]1CCCO 251205222 571808713 /nfs/dbraw/zinc/80/87/13/571808713.db2.gz HWKIVZXFWZCYPA-MNOVXSKESA-N 1 2 196.294 1.525 10 30 ADEELO CC[C@H](C#N)[N@H+]1CCC[C@H]1CCCO 251205222 571808717 /nfs/dbraw/zinc/80/87/17/571808717.db2.gz HWKIVZXFWZCYPA-MNOVXSKESA-N 1 2 196.294 1.525 10 30 ADEELO CC[C@@H](C#N)[N@H+](C)C[C@H](C)C(=O)OC 251222134 571808734 /nfs/dbraw/zinc/80/87/34/571808734.db2.gz NAYKJFDEEIMLNL-IUCAKERBSA-N 1 2 198.266 1.029 10 30 ADEELO CC[C@@H](C#N)[N@@H+](C)C[C@H](C)C(=O)OC 251222134 571808738 /nfs/dbraw/zinc/80/87/38/571808738.db2.gz NAYKJFDEEIMLNL-IUCAKERBSA-N 1 2 198.266 1.029 10 30 ADEELO CN[C@@H](C#N)C[N@H+](C)[C@H](C)C(C)C 251280775 571809150 /nfs/dbraw/zinc/80/91/50/571809150.db2.gz DGVKBCIMAMSUFY-ZJUUUORDSA-N 1 2 183.299 1.074 10 30 ADEELO CN[C@@H](C#N)C[N@@H+](C)[C@H](C)C(C)C 251280775 571809155 /nfs/dbraw/zinc/80/91/55/571809155.db2.gz DGVKBCIMAMSUFY-ZJUUUORDSA-N 1 2 183.299 1.074 10 30 ADEELO CC[C@@H](C#N)[N@@H+]1CCC[C@H]1CCCO 251205227 571809243 /nfs/dbraw/zinc/80/92/43/571809243.db2.gz HWKIVZXFWZCYPA-QWRGUYRKSA-N 1 2 196.294 1.525 10 30 ADEELO CC[C@@H](C#N)[N@H+]1CCC[C@H]1CCCO 251205227 571809247 /nfs/dbraw/zinc/80/92/47/571809247.db2.gz HWKIVZXFWZCYPA-QWRGUYRKSA-N 1 2 196.294 1.525 10 30 ADEELO CC[C@@H](C#N)[N@@H+]1CCCC[C@H]1CCO 251261962 571809342 /nfs/dbraw/zinc/80/93/42/571809342.db2.gz YMQNHRHJLZNSFN-QWRGUYRKSA-N 1 2 196.294 1.525 10 30 ADEELO CC[C@@H](C#N)[N@H+]1CCCC[C@H]1CCO 251261962 571809346 /nfs/dbraw/zinc/80/93/46/571809346.db2.gz YMQNHRHJLZNSFN-QWRGUYRKSA-N 1 2 196.294 1.525 10 30 ADEELO CC[C@H](C#N)[N@@H+]1CCCC[C@H]1CCO 251261959 571809704 /nfs/dbraw/zinc/80/97/04/571809704.db2.gz YMQNHRHJLZNSFN-MNOVXSKESA-N 1 2 196.294 1.525 10 30 ADEELO CC[C@H](C#N)[N@H+]1CCCC[C@H]1CCO 251261959 571809711 /nfs/dbraw/zinc/80/97/11/571809711.db2.gz YMQNHRHJLZNSFN-MNOVXSKESA-N 1 2 196.294 1.525 10 30 ADEELO CC[C@H](C#N)[N@H+](CC)C[C@H]1CCCO1 251192515 571810405 /nfs/dbraw/zinc/81/04/05/571810405.db2.gz CSAFAXPDZIVONL-GHMZBOCLSA-N 1 2 196.294 1.789 10 30 ADEELO CC[C@H](C#N)[N@@H+](CC)C[C@H]1CCCO1 251192515 571810410 /nfs/dbraw/zinc/81/04/10/571810410.db2.gz CSAFAXPDZIVONL-GHMZBOCLSA-N 1 2 196.294 1.789 10 30 ADEELO COC(C)(C)C[C@H](C#N)[NH2+]C(C)C 234594253 571810779 /nfs/dbraw/zinc/81/07/79/571810779.db2.gz UJKWAHIDTUXQCS-SECBINFHSA-N 1 2 184.283 1.692 10 30 ADEELO CC[C@H](C#N)[N@H+](CC)[C@H](C)COC 251249873 571811105 /nfs/dbraw/zinc/81/11/05/571811105.db2.gz VJULJZJYWBXTMU-NXEZZACHSA-N 1 2 184.283 1.645 10 30 ADEELO CC[C@H](C#N)[N@@H+](CC)[C@H](C)COC 251249873 571811109 /nfs/dbraw/zinc/81/11/09/571811109.db2.gz VJULJZJYWBXTMU-NXEZZACHSA-N 1 2 184.283 1.645 10 30 ADEELO CC[C@@H](C#N)[N@H+](CC)[C@H](C)COC 251249881 571811538 /nfs/dbraw/zinc/81/15/38/571811538.db2.gz VJULJZJYWBXTMU-ZJUUUORDSA-N 1 2 184.283 1.645 10 30 ADEELO CC[C@@H](C#N)[N@@H+](CC)[C@H](C)COC 251249881 571811540 /nfs/dbraw/zinc/81/15/40/571811540.db2.gz VJULJZJYWBXTMU-ZJUUUORDSA-N 1 2 184.283 1.645 10 30 ADEELO CC[C@@H](C#N)[N@H+](C)[C@H](C)COC 251222991 571812091 /nfs/dbraw/zinc/81/20/91/571812091.db2.gz NKTKBJDEPNWEGI-BDAKNGLRSA-N 1 2 170.256 1.255 10 30 ADEELO CC[C@@H](C#N)[N@@H+](C)[C@H](C)COC 251222991 571812094 /nfs/dbraw/zinc/81/20/94/571812094.db2.gz NKTKBJDEPNWEGI-BDAKNGLRSA-N 1 2 170.256 1.255 10 30 ADEELO COC(C)(C)C[C@H](C#N)[NH2+]CC1CC1 234596341 571812155 /nfs/dbraw/zinc/81/21/55/571812155.db2.gz TWRSCHGLIFAZNR-SNVBAGLBSA-N 1 2 196.294 1.693 10 30 ADEELO CC[C@H](C#N)[N@H+](C)[C@H](C)COC 251222995 571812260 /nfs/dbraw/zinc/81/22/60/571812260.db2.gz NKTKBJDEPNWEGI-RKDXNWHRSA-N 1 2 170.256 1.255 10 30 ADEELO CC[C@H](C#N)[N@@H+](C)[C@H](C)COC 251222995 571812262 /nfs/dbraw/zinc/81/22/62/571812262.db2.gz NKTKBJDEPNWEGI-RKDXNWHRSA-N 1 2 170.256 1.255 10 30 ADEELO CN[C@@H](C#N)C[N@H+](C)[C@H](C)CC(C)C 251380693 571813778 /nfs/dbraw/zinc/81/37/78/571813778.db2.gz HOZJHHKBZGCMDT-MNOVXSKESA-N 1 2 197.326 1.464 10 30 ADEELO CN[C@@H](C#N)C[N@@H+](C)[C@H](C)CC(C)C 251380693 571813779 /nfs/dbraw/zinc/81/37/79/571813779.db2.gz HOZJHHKBZGCMDT-MNOVXSKESA-N 1 2 197.326 1.464 10 30 ADEELO COC(C)(C)C[C@H](C#N)[NH2+]CC(C)C 234596006 571814481 /nfs/dbraw/zinc/81/44/81/571814481.db2.gz AOPKRBOONKVPKH-SNVBAGLBSA-N 1 2 198.310 1.939 10 30 ADEELO CC[C@@H](C#N)[NH2+]CC(C)C 37939236 571816024 /nfs/dbraw/zinc/81/60/24/571816024.db2.gz MCKNEAACEKIAFU-QMMMGPOBSA-N 1 2 140.230 1.534 10 30 ADEELO CC[C@@](C)(C#N)[NH2+]CC(C)C 37939248 571816974 /nfs/dbraw/zinc/81/69/74/571816974.db2.gz VWJLWLASIDRUFD-VIFPVBQESA-N 1 2 154.257 1.924 10 30 ADEELO CC[C@H](C#N)[NH2+]CC(C)C 37939237 571817638 /nfs/dbraw/zinc/81/76/38/571817638.db2.gz MCKNEAACEKIAFU-MRVPVSSYSA-N 1 2 140.230 1.534 10 30 ADEELO CC[C@](C)(C#N)[NH2+]CC(C)C 37939249 571817938 /nfs/dbraw/zinc/81/79/38/571817938.db2.gz VWJLWLASIDRUFD-SECBINFHSA-N 1 2 154.257 1.924 10 30 ADEELO COCCCCC[NH2+][C@@H](C)C#N 234618630 571821524 /nfs/dbraw/zinc/82/15/24/571821524.db2.gz DWHNSPKEGXCVPT-VIFPVBQESA-N 1 2 170.256 1.305 10 30 ADEELO CC[C@H](C)[C@@H](C#N)[NH2+]C[C@H]1CCCO1 251790016 571818175 /nfs/dbraw/zinc/81/81/75/571818175.db2.gz JSSIGGCLXFTMKG-HBNTYKKESA-N 1 2 196.294 1.693 10 30 ADEELO CC[C@H](C)[C@H](C#N)[NH2+]C[C@H]1CCCO1 251790012 571819328 /nfs/dbraw/zinc/81/93/28/571819328.db2.gz JSSIGGCLXFTMKG-AXFHLTTASA-N 1 2 196.294 1.693 10 30 ADEELO CC[C@H](C#N)[NH2+]CC1CC1 37946915 571819712 /nfs/dbraw/zinc/81/97/12/571819712.db2.gz ISWMWSRSETWZGH-MRVPVSSYSA-N 1 2 138.214 1.288 10 30 ADEELO COC(C)(C)C[C@H](C#N)[NH+]1CCCC1 234620583 571820497 /nfs/dbraw/zinc/82/04/97/571820497.db2.gz QMLVECSISMCDKL-SNVBAGLBSA-N 1 2 196.294 1.789 10 30 ADEELO CC(C)N[C@@H](C#N)C[N@@H+]1CC[C@H](C)C1 251547844 571820620 /nfs/dbraw/zinc/82/06/20/571820620.db2.gz BWYLPDYUYQDRJJ-QWRGUYRKSA-N 1 2 195.310 1.218 10 30 ADEELO CC(C)N[C@@H](C#N)C[N@H+]1CC[C@H](C)C1 251547844 571820622 /nfs/dbraw/zinc/82/06/22/571820622.db2.gz BWYLPDYUYQDRJJ-QWRGUYRKSA-N 1 2 195.310 1.218 10 30 ADEELO CC[C@@](C)(C#N)[NH2+]CC1CC1 37946932 571820967 /nfs/dbraw/zinc/82/09/67/571820967.db2.gz TUSSTLGLLAEQKI-VIFPVBQESA-N 1 2 152.241 1.678 10 30 ADEELO CCN[C@@H](C#N)C[N@H+](C)[C@H](C)CC 251727598 571821334 /nfs/dbraw/zinc/82/13/34/571821334.db2.gz FHDRVTDSYNXTCL-ZJUUUORDSA-N 1 2 183.299 1.218 10 30 ADEELO CCN[C@@H](C#N)C[N@@H+](C)[C@H](C)CC 251727598 571821339 /nfs/dbraw/zinc/82/13/39/571821339.db2.gz FHDRVTDSYNXTCL-ZJUUUORDSA-N 1 2 183.299 1.218 10 30 ADEELO COCCC(C)(C)C[NH2+]CC#N 234617501 571821663 /nfs/dbraw/zinc/82/16/63/571821663.db2.gz SSULBRCDWUFWQS-UHFFFAOYSA-N 1 2 170.256 1.162 10 30 ADEELO CC[C@@H](C)[N@H+](CCOC)[C@H](C)C#N 251729554 571821689 /nfs/dbraw/zinc/82/16/89/571821689.db2.gz FLIBJSJSODXIFO-NXEZZACHSA-N 1 2 184.283 1.645 10 30 ADEELO CC[C@@H](C)[N@@H+](CCOC)[C@H](C)C#N 251729554 571821691 /nfs/dbraw/zinc/82/16/91/571821691.db2.gz FLIBJSJSODXIFO-NXEZZACHSA-N 1 2 184.283 1.645 10 30 ADEELO CC[C@@H](C#N)[NH2+]CC1CC1 37946914 571822017 /nfs/dbraw/zinc/82/20/17/571822017.db2.gz ISWMWSRSETWZGH-QMMMGPOBSA-N 1 2 138.214 1.288 10 30 ADEELO CC[C@](C)(C#N)[NH2+]CC1CC1 37946933 571822494 /nfs/dbraw/zinc/82/24/94/571822494.db2.gz TUSSTLGLLAEQKI-SECBINFHSA-N 1 2 152.241 1.678 10 30 ADEELO CC[C@H](C)[N@H+](CCOC)[C@H](C)C#N 251729560 571822603 /nfs/dbraw/zinc/82/26/03/571822603.db2.gz FLIBJSJSODXIFO-VHSXEESVSA-N 1 2 184.283 1.645 10 30 ADEELO CC[C@H](C)[N@@H+](CCOC)[C@H](C)C#N 251729560 571822604 /nfs/dbraw/zinc/82/26/04/571822604.db2.gz FLIBJSJSODXIFO-VHSXEESVSA-N 1 2 184.283 1.645 10 30 ADEELO CCN[C@@H](C#N)C[N@H+](CC)[C@H](C)CC 251745186 571822692 /nfs/dbraw/zinc/82/26/92/571822692.db2.gz GMPLAKQVUOSPTO-MNOVXSKESA-N 1 2 197.326 1.608 10 30 ADEELO CCN[C@@H](C#N)C[N@@H+](CC)[C@H](C)CC 251745186 571822694 /nfs/dbraw/zinc/82/26/94/571822694.db2.gz GMPLAKQVUOSPTO-MNOVXSKESA-N 1 2 197.326 1.608 10 30 ADEELO C=CCC[C@H]([NH2+]N)[C@H]1CCOC[C@H]1C 301031903 571823000 /nfs/dbraw/zinc/82/30/00/571823000.db2.gz RRCPMIOVKPHTIQ-VWYCJHECSA-N 1 2 198.310 1.457 10 30 ADEELO CCC[N@H+](CC#N)C[C@@H]1CCCOC1 687802462 571823358 /nfs/dbraw/zinc/82/33/58/571823358.db2.gz RIHBPYFRYCJFGM-NSHDSACASA-N 1 2 196.294 1.649 10 30 ADEELO CCC[N@@H+](CC#N)C[C@@H]1CCCOC1 687802462 571823360 /nfs/dbraw/zinc/82/33/60/571823360.db2.gz RIHBPYFRYCJFGM-NSHDSACASA-N 1 2 196.294 1.649 10 30 ADEELO CCN[C@@H](C#N)C[N@H+](C)C[C@H](C)CC 251945376 571823515 /nfs/dbraw/zinc/82/35/15/571823515.db2.gz 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/nfs/dbraw/zinc/94/41/34/571944134.db2.gz HDTYTUQYOLXWQW-BDAKNGLRSA-N 1 2 152.241 1.630 10 30 ADEELO CC[C@H]1CC[N@H+]([C@H](C)C#N)C1 252849594 571944137 /nfs/dbraw/zinc/94/41/37/571944137.db2.gz HDTYTUQYOLXWQW-BDAKNGLRSA-N 1 2 152.241 1.630 10 30 ADEELO C[C@@H](C#N)[N@H+](C)C[C@H]1CCCOC1 252459203 571944207 /nfs/dbraw/zinc/94/42/07/571944207.db2.gz WRKSUXUQIKMGJU-VHSXEESVSA-N 1 2 182.267 1.257 10 30 ADEELO C[C@@H](C#N)[N@@H+](C)C[C@H]1CCCOC1 252459203 571944209 /nfs/dbraw/zinc/94/42/09/571944209.db2.gz WRKSUXUQIKMGJU-VHSXEESVSA-N 1 2 182.267 1.257 10 30 ADEELO CC(C)(C)Cn1cccc1C(N)=[NH+]O 713146494 571944864 /nfs/dbraw/zinc/94/48/64/571944864.db2.gz ABLDLEQQRKSTLX-UHFFFAOYSA-N 1 2 195.266 1.629 10 30 ADEELO CC[C@H](C#N)[N@@H+]1CC[C@@H](OC)C1 233977284 571949695 /nfs/dbraw/zinc/94/96/95/571949695.db2.gz SBBZTGYUOSAZNV-RKDXNWHRSA-N 1 2 168.240 1.009 10 30 ADEELO CC[C@H](C#N)[N@H+]1CC[C@@H](OC)C1 233977284 571949696 /nfs/dbraw/zinc/94/96/96/571949696.db2.gz SBBZTGYUOSAZNV-RKDXNWHRSA-N 1 2 168.240 1.009 10 30 ADEELO C#C[C@H](C)[NH2+]C[C@H](C#N)C(F)(F)F 235522485 571950531 /nfs/dbraw/zinc/95/05/31/571950531.db2.gz TWCFQIHHXSAWBU-BQBZGAKWSA-N 1 2 190.168 1.300 10 30 ADEELO C=C[C@H](C)[NH2+]C[C@H](C#N)C(F)(F)F 235522713 571952380 /nfs/dbraw/zinc/95/23/80/571952380.db2.gz NDATYRIMYMNROV-BQBZGAKWSA-N 1 2 192.184 1.853 10 30 ADEELO CCC[N@@H+]1CC2CC1(C#N)C2 39080063 571952788 /nfs/dbraw/zinc/95/27/88/571952788.db2.gz ZTKMTFQKUUDTIY-UHFFFAOYSA-N 1 2 150.225 1.384 10 30 ADEELO CCC[N@H+]1CC2CC1(C#N)C2 39080063 571952791 /nfs/dbraw/zinc/95/27/91/571952791.db2.gz ZTKMTFQKUUDTIY-UHFFFAOYSA-N 1 2 150.225 1.384 10 30 ADEELO COCCC1(C[NH2+][C@@H](C)C#N)CC1 234782605 571953804 /nfs/dbraw/zinc/95/38/04/571953804.db2.gz YGYLZCODHWOIRP-VIFPVBQESA-N 1 2 182.267 1.305 10 30 ADEELO COCCC1(C[NH2+][C@H](C)C#N)CC1 234784309 571958144 /nfs/dbraw/zinc/95/81/44/571958144.db2.gz YGYLZCODHWOIRP-SECBINFHSA-N 1 2 182.267 1.305 10 30 ADEELO C(=N/[C@@H]1CCCC[NH2+]1)\[C@@H]1CCCO1 687815592 571960480 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1.780 10 30 ADEELO CC[C@H](C)[C@H](C#N)[NH2+]C(C)C 41049996 571966148 /nfs/dbraw/zinc/96/61/48/571966148.db2.gz OCDBRVHUMCCKJB-IUCAKERBSA-N 1 2 154.257 1.923 10 30 ADEELO CC[C@@H](C)[NH2+][C@@H](C#N)C(C)C 41049513 571966349 /nfs/dbraw/zinc/96/63/49/571966349.db2.gz MCWVVGVGVOJKAR-BDAKNGLRSA-N 1 2 154.257 1.923 10 30 ADEELO CC(C)[C@H](C#N)[NH2+]CC1CC1 41049502 571966760 /nfs/dbraw/zinc/96/67/60/571966760.db2.gz UTBOVRZEZZHRQI-VIFPVBQESA-N 1 2 152.241 1.534 10 30 ADEELO CC[C@@H](C)[NH2+][C@H](C#N)C(C)C 41049515 571966956 /nfs/dbraw/zinc/96/69/56/571966956.db2.gz MCWVVGVGVOJKAR-RKDXNWHRSA-N 1 2 154.257 1.923 10 30 ADEELO C=CCCNc1cc(OC)nc(N)[nH+]1 234803180 571967038 /nfs/dbraw/zinc/96/70/38/571967038.db2.gz DZSJHYXBQUGENN-UHFFFAOYSA-N 1 2 194.238 1.055 10 30 ADEELO C[NH+](C)[C@H](C#N)C(C)(C)C 41051934 571967065 /nfs/dbraw/zinc/96/70/65/571967065.db2.gz MYJXTRFFJJDLEH-SSDOTTSWSA-N 1 2 140.230 1.486 10 30 ADEELO CC(C)[C@@H](C#N)[NH2+]CC1CC1 41049501 571967118 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/nfs/dbraw/zinc/24/69/37/572246937.db2.gz NWRXLYUKIISHID-NXEZZACHSA-N 1 2 182.267 1.161 10 30 ADEELO CC[C@H](C)OCCC/C(N)=[NH+]\O 48264829 572246941 /nfs/dbraw/zinc/24/69/41/572246941.db2.gz RBTHNNUFSSJSST-ZETCQYMHSA-N 1 2 174.244 1.328 10 30 ADEELO C[C@](C#N)([NH2+]CC1CC1)C1CC1 37946825 572246983 /nfs/dbraw/zinc/24/69/83/572246983.db2.gz PVMSAWAJSHSUAS-SNVBAGLBSA-N 1 2 164.252 1.678 10 30 ADEELO C[C@@](C#N)([NH2+]CC1CC1)C1CC1 37946826 572247048 /nfs/dbraw/zinc/24/70/48/572247048.db2.gz PVMSAWAJSHSUAS-JTQLQIEISA-N 1 2 164.252 1.678 10 30 ADEELO CC[C@@H](C)OCCC/C(N)=[NH+]\O 48264827 572247337 /nfs/dbraw/zinc/24/73/37/572247337.db2.gz RBTHNNUFSSJSST-SSDOTTSWSA-N 1 2 174.244 1.328 10 30 ADEELO CC(C)C[NH2+][C@@](C)(C#N)C1CC1 37939191 572247378 /nfs/dbraw/zinc/24/73/78/572247378.db2.gz HGIKOAVDMVPCCW-JTQLQIEISA-N 1 2 166.268 1.924 10 30 ADEELO CC(C)[C@@](C)(C#N)[NH2+]CC1CC1 37946723 572247513 /nfs/dbraw/zinc/24/75/13/572247513.db2.gz PVKRKCYJNQWJDA-SNVBAGLBSA-N 1 2 166.268 1.924 10 30 ADEELO 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/nfs/dbraw/zinc/24/87/51/572248751.db2.gz RMYCRELEHZQMSL-ZETCQYMHSA-N 1 2 174.194 1.487 10 30 ADEELO N#CCC[N@@H+]1CC[C@H](C(F)F)C1 687714526 572248752 /nfs/dbraw/zinc/24/87/52/572248752.db2.gz RMYCRELEHZQMSL-ZETCQYMHSA-N 1 2 174.194 1.487 10 30 ADEELO Cc1nccnc1[C@@H](C)[NH2+]CCC#N 235216877 572249401 /nfs/dbraw/zinc/24/94/01/572249401.db2.gz DIJQDBROPINPGZ-MRVPVSSYSA-N 1 2 190.250 1.349 10 30 ADEELO C[C@H](C#N)[NH2+]CCCOCC1CC1 235219173 572249855 /nfs/dbraw/zinc/24/98/55/572249855.db2.gz USDBOSKJBIDTHS-SECBINFHSA-N 1 2 182.267 1.305 10 30 ADEELO C#CC[N@H+]1CCC(=O)[C@]12CC[C@@H]1C[C@@H]12 712059650 572251853 /nfs/dbraw/zinc/25/18/53/572251853.db2.gz QHNBHUYZGJOJGL-JFGNBEQYSA-N 1 2 189.258 1.063 10 30 ADEELO C#CC[N@@H+]1CCC(=O)[C@]12CC[C@@H]1C[C@@H]12 712059650 572251856 /nfs/dbraw/zinc/25/18/56/572251856.db2.gz QHNBHUYZGJOJGL-JFGNBEQYSA-N 1 2 189.258 1.063 10 30 ADEELO CC1(C)CCC[C@@]1(C#N)[NH2+]CCCO 86866106 572327299 /nfs/dbraw/zinc/32/72/99/572327299.db2.gz JTDQLAHSEUDANJ-NSHDSACASA-N 1 2 196.294 1.431 10 30 ADEELO C=CCCCCC[C@@H]([NH3+])c1cnn[nH]1 236315564 572328265 /nfs/dbraw/zinc/32/82/65/572328265.db2.gz MGCCDMDBCVSCBX-SECBINFHSA-N 1 2 194.282 1.941 10 30 ADEELO CCOCCC[N@@H+]1CCCC[C@@H]1C#N 83551288 572328512 /nfs/dbraw/zinc/32/85/12/572328512.db2.gz KSFUMHZOMSZSFD-LLVKDONJSA-N 1 2 196.294 1.791 10 30 ADEELO CCOCCC[N@H+]1CCCC[C@@H]1C#N 83551288 572328516 /nfs/dbraw/zinc/32/85/16/572328516.db2.gz KSFUMHZOMSZSFD-LLVKDONJSA-N 1 2 196.294 1.791 10 30 ADEELO C=CC[N@@H+](CC)Cc1cnc[nH]1 307975427 572326705 /nfs/dbraw/zinc/32/67/05/572326705.db2.gz KOFWTNYTXBRKDQ-UHFFFAOYSA-N 1 2 165.240 1.418 10 30 ADEELO C=CC[N@H+](CC)Cc1cnc[nH]1 307975427 572326708 /nfs/dbraw/zinc/32/67/08/572326708.db2.gz KOFWTNYTXBRKDQ-UHFFFAOYSA-N 1 2 165.240 1.418 10 30 ADEELO CC1(C)CCC[C@]1(C#N)[NH2+]CCCO 86866107 572327191 /nfs/dbraw/zinc/32/71/91/572327191.db2.gz JTDQLAHSEUDANJ-LLVKDONJSA-N 1 2 196.294 1.431 10 30 ADEELO CCCCC(C)=[NH+]n1cncn1 307974994 572327584 /nfs/dbraw/zinc/32/75/84/572327584.db2.gz KBBNQYGWLBNNLS-UHFFFAOYSA-N 1 2 166.228 1.692 10 30 ADEELO CCOCCC[N@@H+]1CCC[C@H]1C#N 83551286 572327929 /nfs/dbraw/zinc/32/79/29/572327929.db2.gz OBRFWKVWBCDIEB-JTQLQIEISA-N 1 2 182.267 1.401 10 30 ADEELO CCOCCC[N@H+]1CCC[C@H]1C#N 83551286 572327932 /nfs/dbraw/zinc/32/79/32/572327932.db2.gz OBRFWKVWBCDIEB-JTQLQIEISA-N 1 2 182.267 1.401 10 30 ADEELO CCOCCC[N@@H+]1CCC[C@@H]1C#N 83551284 572328426 /nfs/dbraw/zinc/32/84/26/572328426.db2.gz OBRFWKVWBCDIEB-SNVBAGLBSA-N 1 2 182.267 1.401 10 30 ADEELO CCOCCC[N@H+]1CCC[C@@H]1C#N 83551284 572328427 /nfs/dbraw/zinc/32/84/27/572328427.db2.gz OBRFWKVWBCDIEB-SNVBAGLBSA-N 1 2 182.267 1.401 10 30 ADEELO CCOCCC[N@@H+]1CCCC[C@H]1C#N 83551291 572328495 /nfs/dbraw/zinc/32/84/95/572328495.db2.gz KSFUMHZOMSZSFD-NSHDSACASA-N 1 2 196.294 1.791 10 30 ADEELO CCOCCC[N@H+]1CCCC[C@H]1C#N 83551291 572328498 /nfs/dbraw/zinc/32/84/98/572328498.db2.gz KSFUMHZOMSZSFD-NSHDSACASA-N 1 2 196.294 1.791 10 30 ADEELO CCC[N@@H+](CC#N)CCCOCC 83551277 572328990 /nfs/dbraw/zinc/32/89/90/572328990.db2.gz BPMGDPCDCRSCSR-UHFFFAOYSA-N 1 2 184.283 1.649 10 30 ADEELO CCC[N@H+](CC#N)CCCOCC 83551277 572328992 /nfs/dbraw/zinc/32/89/92/572328992.db2.gz BPMGDPCDCRSCSR-UHFFFAOYSA-N 1 2 184.283 1.649 10 30 ADEELO CCOCCC[N@H+](C)[C@H](C)C#N 83551282 572329036 /nfs/dbraw/zinc/32/90/36/572329036.db2.gz YRHQYBRHVPGQOG-SECBINFHSA-N 1 2 170.256 1.257 10 30 ADEELO CCOCCC[N@@H+](C)[C@H](C)C#N 83551282 572329037 /nfs/dbraw/zinc/32/90/37/572329037.db2.gz YRHQYBRHVPGQOG-SECBINFHSA-N 1 2 170.256 1.257 10 30 ADEELO C=C[C@H](C)O[NH2+]CC 307003555 572329165 /nfs/dbraw/zinc/32/91/65/572329165.db2.gz DJWAODIGSHZYGR-LURJTMIESA-N 1 2 115.176 1.102 10 30 ADEELO CCOCCC[N@H+](CC#N)C(C)C 83551298 572329182 /nfs/dbraw/zinc/32/91/82/572329182.db2.gz YOUHDUFVOCJLRG-UHFFFAOYSA-N 1 2 184.283 1.647 10 30 ADEELO CCOCCC[N@@H+](CC#N)C(C)C 83551298 572329187 /nfs/dbraw/zinc/32/91/87/572329187.db2.gz YOUHDUFVOCJLRG-UHFFFAOYSA-N 1 2 184.283 1.647 10 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572333636 /nfs/dbraw/zinc/33/36/36/572333636.db2.gz MMHTYQSPRLXATP-ZETCQYMHSA-N 1 2 181.239 1.421 10 30 ADEELO N#Cc1cc2c(c(C#N)c1O)[C@@H]([NH3+])CC2 238624207 572334234 /nfs/dbraw/zinc/33/42/34/572334234.db2.gz MIQOJDCMINVWQQ-VIFPVBQESA-N 1 2 199.213 1.082 10 30 ADEELO N#C[C@@H]([NH3+])[C@@H]1[C@H]2c3ccccc3CC[C@H]21 238635906 572334904 /nfs/dbraw/zinc/33/49/04/572334904.db2.gz BOBDKMSZJXFTBJ-FVCCEPFGSA-N 1 2 198.269 1.813 10 30 ADEELO N#C[C@H](C1CCOCC1)[NH+]1CCCC1 52179625 572336948 /nfs/dbraw/zinc/33/69/48/572336948.db2.gz AGYIODKXSCHTSQ-LLVKDONJSA-N 1 2 194.278 1.401 10 30 ADEELO CCCCC[C@@H](C=O)[NH+]1CCOCC1 238207093 572338116 /nfs/dbraw/zinc/33/81/16/572338116.db2.gz RBPWWTLDHUPGOV-NSHDSACASA-N 1 2 199.294 1.466 10 30 ADEELO N#C[C@@H](C1CCOCC1)[NH+]1CCCC1 52179623 572338617 /nfs/dbraw/zinc/33/86/17/572338617.db2.gz AGYIODKXSCHTSQ-NSHDSACASA-N 1 2 194.278 1.401 10 30 ADEELO Cc1ccccc1/C=[NH+]\CCO 307983083 572340204 /nfs/dbraw/zinc/34/02/04/572340204.db2.gz QKBMEMIAHOCJPH-FLIBITNWSA-N 1 2 163.220 1.406 10 30 ADEELO CCCN(/C(N)=[NH+]/O)c1ccccc1 238211966 572341253 /nfs/dbraw/zinc/34/12/53/572341253.db2.gz QOULCOLHZLQFQG-UHFFFAOYSA-N 1 2 193.250 1.607 10 30 ADEELO C#CCO[NH2+][C@H]1CCC[C@H]1CC 307984914 572347215 /nfs/dbraw/zinc/34/72/15/572347215.db2.gz QULOHWKPLIOBBS-ZJUUUORDSA-N 1 2 167.252 1.720 10 30 ADEELO C#CCO[NH2+][C@H]1CCC[C@@H]1CC 307984911 572347341 /nfs/dbraw/zinc/34/73/41/572347341.db2.gz QULOHWKPLIOBBS-UWVGGRQHSA-N 1 2 167.252 1.720 10 30 ADEELO C#CCO[NH2+][C@@H]1CCC[C@@H]1CC 307984912 572348442 /nfs/dbraw/zinc/34/84/42/572348442.db2.gz QULOHWKPLIOBBS-VHSXEESVSA-N 1 2 167.252 1.720 10 30 ADEELO C#CCO[NH2+][C@@H]1CCC[C@H]1CC 307984909 572348548 /nfs/dbraw/zinc/34/85/48/572348548.db2.gz QULOHWKPLIOBBS-NXEZZACHSA-N 1 2 167.252 1.720 10 30 ADEELO C[N@@H+](C/C=C/CS)CCC#N 87054239 572350135 /nfs/dbraw/zinc/35/01/35/572350135.db2.gz CIRZXDWZMZHTOG-NSCUHMNNSA-N 1 2 170.281 1.318 10 30 ADEELO C[N@H+](C/C=C/CS)CCC#N 87054239 572350138 /nfs/dbraw/zinc/35/01/38/572350138.db2.gz CIRZXDWZMZHTOG-NSCUHMNNSA-N 1 2 170.281 1.318 10 30 ADEELO C=CCC(CC=C)[C@@H]([NH3+])C#N 238648440 572354637 /nfs/dbraw/zinc/35/46/37/572354637.db2.gz GJDVDYBVSCZFCX-VIFPVBQESA-N 1 2 150.225 1.606 10 30 ADEELO C#Cc1cc(C)[nH+]c(CC)c1 307132380 572355203 /nfs/dbraw/zinc/35/52/03/572355203.db2.gz VERMSCKTPDWINB-UHFFFAOYSA-N 1 2 145.205 1.934 10 30 ADEELO CCC[N@H+](CC#N)CC1(O)CCCC1 83587287 572356572 /nfs/dbraw/zinc/35/65/72/572356572.db2.gz PWVGFUQHTJUBTO-UHFFFAOYSA-N 1 2 196.294 1.527 10 30 ADEELO CCC[N@@H+](CC#N)CC1(O)CCCC1 83587287 572356575 /nfs/dbraw/zinc/35/65/75/572356575.db2.gz PWVGFUQHTJUBTO-UHFFFAOYSA-N 1 2 196.294 1.527 10 30 ADEELO CC(C)(C)C#CCN1CCCC[NH2+]1 307164225 572358281 /nfs/dbraw/zinc/35/82/81/572358281.db2.gz JQNNFZBCOYYSPT-UHFFFAOYSA-N 1 2 180.295 1.636 10 30 ADEELO N#CCC[N@@H+](C/C=C/CS)C1CC1 87073346 572358493 /nfs/dbraw/zinc/35/84/93/572358493.db2.gz MJIAPHAWAAMYIU-OWOJBTEDSA-N 1 2 196.319 1.850 10 30 ADEELO N#CCC[N@H+](C/C=C/CS)C1CC1 87073346 572358495 /nfs/dbraw/zinc/35/84/95/572358495.db2.gz MJIAPHAWAAMYIU-OWOJBTEDSA-N 1 2 196.319 1.850 10 30 ADEELO COC(=O)[C@@H](C)[NH2+]CCC(C)(C)C#N 83638543 572359617 /nfs/dbraw/zinc/35/96/17/572359617.db2.gz ALTHXMWNYLXOGO-MRVPVSSYSA-N 1 2 198.266 1.077 10 30 ADEELO CCOC(=O)C[NH2+]CCC(C)(C)C#N 83638217 572359691 /nfs/dbraw/zinc/35/96/91/572359691.db2.gz ANJBAOJIQRHFOR-UHFFFAOYSA-N 1 2 198.266 1.079 10 30 ADEELO COC(=O)[C@H](C)[NH2+]CCC(C)(C)C#N 83638542 572359720 /nfs/dbraw/zinc/35/97/20/572359720.db2.gz ALTHXMWNYLXOGO-QMMMGPOBSA-N 1 2 198.266 1.077 10 30 ADEELO SCCCCCn1cc[nH+]c1 87091019 572359764 /nfs/dbraw/zinc/35/97/64/572359764.db2.gz AZGJFBAYMGMZAK-UHFFFAOYSA-N 1 2 170.281 1.983 10 30 ADEELO C=C(C[N@H+](CC)CCC#N)OC 307997433 572360622 /nfs/dbraw/zinc/36/06/22/572360622.db2.gz XEKGWOMTDQOVOG-UHFFFAOYSA-N 1 2 168.240 1.382 10 30 ADEELO C=C(C[N@@H+](CC)CCC#N)OC 307997433 572360623 /nfs/dbraw/zinc/36/06/23/572360623.db2.gz XEKGWOMTDQOVOG-UHFFFAOYSA-N 1 2 168.240 1.382 10 30 ADEELO N#C[C@@H]([NH3+])CCSc1ccncc1 87110619 572361562 /nfs/dbraw/zinc/36/15/62/572361562.db2.gz JPPJTAHYIXASEW-QMMMGPOBSA-N 1 2 193.275 1.415 10 30 ADEELO CCSCCC(C)(C)/C(N)=[NH+]/O 83640151 572363039 /nfs/dbraw/zinc/36/30/39/572363039.db2.gz UGJPHSRNNKEAQZ-UHFFFAOYSA-N 1 2 190.312 1.902 10 30 ADEELO COC(=O)C[NH2+]CCCC(C)(C)C#N 83640692 572363080 /nfs/dbraw/zinc/36/30/80/572363080.db2.gz OEFWTNLXMOUVKX-UHFFFAOYSA-N 1 2 198.266 1.079 10 30 ADEELO CC(C)(CCn1cc[nH+]c1)/C(N)=N/O 83639679 572363176 /nfs/dbraw/zinc/36/31/76/572363176.db2.gz OUBZVZSSNWDPLD-UHFFFAOYSA-N 1 2 196.254 1.046 10 30 ADEELO CCCOCCC(C)(C)/C(N)=[NH+]/O 83640001 572363319 /nfs/dbraw/zinc/36/33/19/572363319.db2.gz BWARFUQUTFLKLX-UHFFFAOYSA-N 1 2 188.271 1.576 10 30 ADEELO CCOCCC(C)(C)/C(N)=[NH+]/O 83639832 572363665 /nfs/dbraw/zinc/36/36/65/572363665.db2.gz NLEUCSYPTFYQAA-UHFFFAOYSA-N 1 2 174.244 1.186 10 30 ADEELO CC(C)(CCn1cccn1)/C(N)=[NH+]/O 83639674 572363680 /nfs/dbraw/zinc/36/36/80/572363680.db2.gz KNMOZUXLNFWBFM-UHFFFAOYSA-N 1 2 196.254 1.046 10 30 ADEELO N#C[C@H]([NH3+])CCSc1ccncc1 87110620 572364038 /nfs/dbraw/zinc/36/40/38/572364038.db2.gz JPPJTAHYIXASEW-MRVPVSSYSA-N 1 2 193.275 1.415 10 30 ADEELO CCC(C=[NH+]n1cncn1)CC 307999215 572364096 /nfs/dbraw/zinc/36/40/96/572364096.db2.gz YFHLGPGPUJZYRO-UHFFFAOYSA-N 1 2 166.228 1.548 10 30 ADEELO CC#C[C@@H](O)c1c[nH+]cn1C(C)C 307196541 572367987 /nfs/dbraw/zinc/36/79/87/572367987.db2.gz UCJYJCFSYOVJPG-SNVBAGLBSA-N 1 2 178.235 1.521 10 30 ADEELO CC#CC[NH2+]Cc1ncoc1C 307176837 572372500 /nfs/dbraw/zinc/37/25/00/572372500.db2.gz VUSDVWKLXHKIRZ-UHFFFAOYSA-N 1 2 164.208 1.096 10 30 ADEELO C[C@@H](O)[C@@H](C)[N@H+](CC#N)C1CCCC1 87130937 572373524 /nfs/dbraw/zinc/37/35/24/572373524.db2.gz DZYUXZMHHDOLDD-NXEZZACHSA-N 1 2 196.294 1.524 10 30 ADEELO C[C@@H](O)[C@@H](C)[N@@H+](CC#N)C1CCCC1 87130937 572373530 /nfs/dbraw/zinc/37/35/30/572373530.db2.gz DZYUXZMHHDOLDD-NXEZZACHSA-N 1 2 196.294 1.524 10 30 ADEELO C[C@@H]([C@@H](C)O)[N@H+](CC#N)C1CCCC1 87130936 572373768 /nfs/dbraw/zinc/37/37/68/572373768.db2.gz DZYUXZMHHDOLDD-VHSXEESVSA-N 1 2 196.294 1.524 10 30 ADEELO C[C@@H]([C@@H](C)O)[N@@H+](CC#N)C1CCCC1 87130936 572373774 /nfs/dbraw/zinc/37/37/74/572373774.db2.gz DZYUXZMHHDOLDD-VHSXEESVSA-N 1 2 196.294 1.524 10 30 ADEELO C=CCSCC[C@H](C#N)[NH2+]CC 307995523 572374011 /nfs/dbraw/zinc/37/40/11/572374011.db2.gz BPTFPBMZFLSXDR-SECBINFHSA-N 1 2 184.308 1.797 10 30 ADEELO C[C@H](O)[C@H](C)[N@H+](CC#N)C1CCCC1 87130938 572374439 /nfs/dbraw/zinc/37/44/39/572374439.db2.gz DZYUXZMHHDOLDD-UWVGGRQHSA-N 1 2 196.294 1.524 10 30 ADEELO C[C@H](O)[C@H](C)[N@@H+](CC#N)C1CCCC1 87130938 572374444 /nfs/dbraw/zinc/37/44/44/572374444.db2.gz DZYUXZMHHDOLDD-UWVGGRQHSA-N 1 2 196.294 1.524 10 30 ADEELO C[C@H](O)[C@@H](C)[N@H+](CC#N)C1CCCC1 87130939 572375035 /nfs/dbraw/zinc/37/50/35/572375035.db2.gz DZYUXZMHHDOLDD-ZJUUUORDSA-N 1 2 196.294 1.524 10 30 ADEELO C[C@H](O)[C@@H](C)[N@@H+](CC#N)C1CCCC1 87130939 572375038 /nfs/dbraw/zinc/37/50/38/572375038.db2.gz DZYUXZMHHDOLDD-ZJUUUORDSA-N 1 2 196.294 1.524 10 30 ADEELO C=CCSCC[C@@H](C#N)[NH2+]CC 307995524 572375844 /nfs/dbraw/zinc/37/58/44/572375844.db2.gz BPTFPBMZFLSXDR-VIFPVBQESA-N 1 2 184.308 1.797 10 30 ADEELO N#C[C@H]([NH3+])CCc1c[nH]c2ccccc12 238682215 572382663 /nfs/dbraw/zinc/38/26/63/572382663.db2.gz XPZKWSFJXIFXLK-SNVBAGLBSA-N 1 2 199.257 1.951 10 30 ADEELO CC#C[C@H](O)c1c[nH+]cn1C(C)C 307196540 572383248 /nfs/dbraw/zinc/38/32/48/572383248.db2.gz UCJYJCFSYOVJPG-JTQLQIEISA-N 1 2 178.235 1.521 10 30 ADEELO C=CC[C@H]([NH2+]CCC)c1ncn[nH]1 83746932 572383470 /nfs/dbraw/zinc/38/34/70/572383470.db2.gz JVTMOKXNMUTTIQ-QMMMGPOBSA-N 1 2 180.255 1.422 10 30 ADEELO COC[C@@H](C#N)[N@H+](C)CC(C)C 308002008 572383523 /nfs/dbraw/zinc/38/35/23/572383523.db2.gz ALHTWJOVDMQSNU-SECBINFHSA-N 1 2 170.256 1.113 10 30 ADEELO COC[C@@H](C#N)[N@@H+](C)CC(C)C 308002008 572383526 /nfs/dbraw/zinc/38/35/26/572383526.db2.gz ALHTWJOVDMQSNU-SECBINFHSA-N 1 2 170.256 1.113 10 30 ADEELO CCC(CC)C1(CC#N)NCCC[NH2+]1 238223700 572384439 /nfs/dbraw/zinc/38/44/39/572384439.db2.gz GEESKISMYTWYEG-UHFFFAOYSA-N 1 2 195.310 1.615 10 30 ADEELO C=CCC[C@@H]([NH2+]CCC)c1ncn[nH]1 83746927 572384627 /nfs/dbraw/zinc/38/46/27/572384627.db2.gz WQIFDGFKTKYXNQ-SECBINFHSA-N 1 2 194.282 1.812 10 30 ADEELO C=CCCC[C@H]([NH3+])c1ncn[nH]1 83746347 572384658 /nfs/dbraw/zinc/38/46/58/572384658.db2.gz LZQXEYJYUITCBO-ZETCQYMHSA-N 1 2 166.228 1.161 10 30 ADEELO C=CC[C@H]([NH2+]CC)c1ncn[nH]1 83746836 572385078 /nfs/dbraw/zinc/38/50/78/572385078.db2.gz FKATUSQAJDYHHK-ZETCQYMHSA-N 1 2 166.228 1.031 10 30 ADEELO CC#CC[N@H+](C)Cc1ncc(C)s1 307174423 572385204 /nfs/dbraw/zinc/38/52/04/572385204.db2.gz DWQVLKUHWNEKNJ-UHFFFAOYSA-N 1 2 194.303 1.907 10 30 ADEELO CC#CC[N@@H+](C)Cc1ncc(C)s1 307174423 572385210 /nfs/dbraw/zinc/38/52/10/572385210.db2.gz DWQVLKUHWNEKNJ-UHFFFAOYSA-N 1 2 194.303 1.907 10 30 ADEELO COC[C@H](C#N)[N@H+](C)CC(C)C 308002013 572385297 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N#Cc1cc(NCc2c[nH+]c[nH]2)ccn1 84081340 572400329 /nfs/dbraw/zinc/40/03/29/572400329.db2.gz TXYNXGBYJSGDEW-UHFFFAOYSA-N 1 2 199.217 1.288 10 30 ADEELO N#Cc1cc(NCc2c[nH]c[nH+]2)ccn1 84081340 572400332 /nfs/dbraw/zinc/40/03/32/572400332.db2.gz TXYNXGBYJSGDEW-UHFFFAOYSA-N 1 2 199.217 1.288 10 30 ADEELO Cc1cc(C)c(N/C(N)=[NH+]/O)c(C)c1 52833139 572400357 /nfs/dbraw/zinc/40/03/57/572400357.db2.gz XGAGWKSGUKHBAR-UHFFFAOYSA-N 1 2 193.250 1.728 10 30 ADEELO C[C@@H]1Cc2ccccc2N1/C(N)=[NH+]/O 52833188 572400370 /nfs/dbraw/zinc/40/03/70/572400370.db2.gz QNRPWRZPDAVBAZ-SSDOTTSWSA-N 1 2 191.234 1.142 10 30 ADEELO C[C@H]1Cc2ccccc2N1/C(N)=[NH+]/O 52833190 572400831 /nfs/dbraw/zinc/40/08/31/572400831.db2.gz QNRPWRZPDAVBAZ-ZETCQYMHSA-N 1 2 191.234 1.142 10 30 ADEELO N#Cc1cccnc1NCc1c[nH+]c[nH]1 84081257 572401070 /nfs/dbraw/zinc/40/10/70/572401070.db2.gz NFWRYDYNPQHUJQ-UHFFFAOYSA-N 1 2 199.217 1.288 10 30 ADEELO N#Cc1cccnc1NCc1c[nH]c[nH+]1 84081257 572401074 /nfs/dbraw/zinc/40/10/74/572401074.db2.gz NFWRYDYNPQHUJQ-UHFFFAOYSA-N 1 2 199.217 1.288 10 30 ADEELO CCc1cccc(C)c1N/C(N)=[NH+]/O 52833404 572401185 /nfs/dbraw/zinc/40/11/85/572401185.db2.gz ZUIPWPMCGPVBNN-UHFFFAOYSA-N 1 2 193.250 1.673 10 30 ADEELO N#Cc1cccc(NCc2c[nH+]c[nH]2)n1 84081264 572401594 /nfs/dbraw/zinc/40/15/94/572401594.db2.gz ACQRRQVMFQLAHH-UHFFFAOYSA-N 1 2 199.217 1.288 10 30 ADEELO N#Cc1cccc(NCc2c[nH]c[nH+]2)n1 84081264 572401598 /nfs/dbraw/zinc/40/15/98/572401598.db2.gz ACQRRQVMFQLAHH-UHFFFAOYSA-N 1 2 199.217 1.288 10 30 ADEELO N#Cc1ccc(NCc2c[nH+]c[nH]2)nc1 84081352 572401814 /nfs/dbraw/zinc/40/18/14/572401814.db2.gz CCZATXPPGFBKGA-UHFFFAOYSA-N 1 2 199.217 1.288 10 30 ADEELO N#Cc1ccc(NCc2c[nH]c[nH+]2)nc1 84081352 572401817 /nfs/dbraw/zinc/40/18/17/572401817.db2.gz CCZATXPPGFBKGA-UHFFFAOYSA-N 1 2 199.217 1.288 10 30 ADEELO C=CCSCCCCC(N)=[NH+]O 308013296 572401841 /nfs/dbraw/zinc/40/18/41/572401841.db2.gz QDODPWQSBMCVFS-UHFFFAOYSA-N 1 2 188.296 1.822 10 30 ADEELO CCN(/C(N)=[NH+]/O)c1ccc(C)cc1 52834222 572402290 /nfs/dbraw/zinc/40/22/90/572402290.db2.gz IXFPHKSGDIFOGH-UHFFFAOYSA-N 1 2 193.250 1.525 10 30 ADEELO C=CCSC[C@]([NH3+])(C#N)C1CC1 308013901 572402400 /nfs/dbraw/zinc/40/24/00/572402400.db2.gz QJTQGJBZMONZMW-SECBINFHSA-N 1 2 182.292 1.537 10 30 ADEELO Cc1ccc(N(C)/C(N)=[NH+]/O)c(C)c1 52834396 572402439 /nfs/dbraw/zinc/40/24/39/572402439.db2.gz OERGUNUBGYCGGE-UHFFFAOYSA-N 1 2 193.250 1.444 10 30 ADEELO CCCc1ccccc1N/C(N)=[NH+]/O 52834520 572402484 /nfs/dbraw/zinc/40/24/84/572402484.db2.gz SZBPMRZHSQIHOL-UHFFFAOYSA-N 1 2 193.250 1.755 10 30 ADEELO C=CCSC[C@@]([NH3+])(C#N)C1CC1 308013902 572402831 /nfs/dbraw/zinc/40/28/31/572402831.db2.gz QJTQGJBZMONZMW-VIFPVBQESA-N 1 2 182.292 1.537 10 30 ADEELO C#C[C@@H](C)[NH2+]Cc1nn(C)cc1Cl 307251757 572403840 /nfs/dbraw/zinc/40/38/40/572403840.db2.gz ONPZCWSLFJFXLP-SSDOTTSWSA-N 1 2 197.669 1.185 10 30 ADEELO C=CC[NH2+]C1(C(=O)OC)CC(C)C1 234541469 572404962 /nfs/dbraw/zinc/40/49/62/572404962.db2.gz KJZYBOSSRCRYCR-UHFFFAOYSA-N 1 2 183.251 1.104 10 30 ADEELO CCN[C@H](C#N)C[N@@H+]1CCC(C)(C)C1 87258043 572409909 /nfs/dbraw/zinc/40/99/09/572409909.db2.gz YKGWABBKXYCYDG-SNVBAGLBSA-N 1 2 195.310 1.220 10 30 ADEELO C=CCCOc1cc(N)cc[nH+]1 236351479 572405793 /nfs/dbraw/zinc/40/57/93/572405793.db2.gz PEPKKHOUGTYVTH-UHFFFAOYSA-N 1 2 164.208 1.619 10 30 ADEELO N#Cc1ccnc(NCc2c[nH+]c[nH]2)c1 84081351 572407736 /nfs/dbraw/zinc/40/77/36/572407736.db2.gz LVIWKOMQTZASIB-UHFFFAOYSA-N 1 2 199.217 1.288 10 30 ADEELO N#Cc1ccnc(NCc2c[nH]c[nH+]2)c1 84081351 572407742 /nfs/dbraw/zinc/40/77/42/572407742.db2.gz LVIWKOMQTZASIB-UHFFFAOYSA-N 1 2 199.217 1.288 10 30 ADEELO C#C[C@H](C)N(C)c1ccc(C)c[nH+]1 307297118 572409227 /nfs/dbraw/zinc/40/92/27/572409227.db2.gz PKAXCSDPXZWDPE-JTQLQIEISA-N 1 2 174.247 1.848 10 30 ADEELO CCN[C@H](C#N)C[N@H+]1CCC(C)(C)C1 87258043 572409914 /nfs/dbraw/zinc/40/99/14/572409914.db2.gz YKGWABBKXYCYDG-SNVBAGLBSA-N 1 2 195.310 1.220 10 30 ADEELO CCN[C@@H](C#N)C[N@@H+]1CCC(C)(C)C1 87258045 572410808 /nfs/dbraw/zinc/41/08/08/572410808.db2.gz YKGWABBKXYCYDG-JTQLQIEISA-N 1 2 195.310 1.220 10 30 ADEELO CCN[C@@H](C#N)C[N@H+]1CCC(C)(C)C1 87258045 572410812 /nfs/dbraw/zinc/41/08/12/572410812.db2.gz YKGWABBKXYCYDG-JTQLQIEISA-N 1 2 195.310 1.220 10 30 ADEELO CCCC[C@@H](O)[C@](C#N)(CC)[NH+](C)C 238794307 572414300 /nfs/dbraw/zinc/41/43/00/572414300.db2.gz XQPOKTPWWUDNHP-GHMZBOCLSA-N 1 2 198.310 1.771 10 30 ADEELO C=CC[NH2+][C@@H](C)C(C)(F)F 307260325 572415801 /nfs/dbraw/zinc/41/58/01/572415801.db2.gz SKEFXGIMKVJVSM-LURJTMIESA-N 1 2 149.184 1.806 10 30 ADEELO c1ncn([NH+]=C2CCC23CCC3)n1 379409498 572416984 /nfs/dbraw/zinc/41/69/84/572416984.db2.gz DCNYUJSTZMORFY-UHFFFAOYSA-N 1 2 176.223 1.446 10 30 ADEELO CCCC[C@H](O)[C@@](C#N)(CC)[NH+](C)C 238236622 572418114 /nfs/dbraw/zinc/41/81/14/572418114.db2.gz XQPOKTPWWUDNHP-QWRGUYRKSA-N 1 2 198.310 1.771 10 30 ADEELO C[C@H](C#N)[NH2+]C1(CO)CCCCC1 53096793 572417604 /nfs/dbraw/zinc/41/76/04/572417604.db2.gz KSVOZNWOMVJROT-SECBINFHSA-N 1 2 182.267 1.183 10 30 ADEELO C=C(C)CCOCC[C@H](C#N)[NH2+]C 402407307 572417894 /nfs/dbraw/zinc/41/78/94/572417894.db2.gz MZLFRGSTWCWZDF-SNVBAGLBSA-N 1 2 182.267 1.471 10 30 ADEELO C=CCCCOCC[C@@](C)(C#N)[NH2+]C 402407009 572417977 /nfs/dbraw/zinc/41/79/77/572417977.db2.gz MRLVFZCUFWRNDD-NSHDSACASA-N 1 2 196.294 1.861 10 30 ADEELO CC(C)CC[N@H+](C)[C@H](C)C#N 44427530 572418491 /nfs/dbraw/zinc/41/84/91/572418491.db2.gz OVQMTVUBXRFFPP-SECBINFHSA-N 1 2 154.257 1.876 10 30 ADEELO CC(C)CC[N@@H+](C)[C@H](C)C#N 44427530 572418500 /nfs/dbraw/zinc/41/85/00/572418500.db2.gz OVQMTVUBXRFFPP-SECBINFHSA-N 1 2 154.257 1.876 10 30 ADEELO CC(C)C[N@H+](C)[C@H](C)C#N 44427510 572418983 /nfs/dbraw/zinc/41/89/83/572418983.db2.gz VVBKUACEZMDSLA-MRVPVSSYSA-N 1 2 140.230 1.486 10 30 ADEELO CC(C)C[N@@H+](C)[C@H](C)C#N 44427510 572418985 /nfs/dbraw/zinc/41/89/85/572418985.db2.gz VVBKUACEZMDSLA-MRVPVSSYSA-N 1 2 140.230 1.486 10 30 ADEELO Cc1ccc2c(c1)[nH+]c(C)n2CC=O 107173782 572419143 /nfs/dbraw/zinc/41/91/43/572419143.db2.gz VIUHXTASMOBANF-UHFFFAOYSA-N 1 2 188.230 1.852 10 30 ADEELO CCCC[C@H](O)[C@](C#N)(CC)[NH+](C)C 238235612 572419981 /nfs/dbraw/zinc/41/99/81/572419981.db2.gz XQPOKTPWWUDNHP-WDEREUQCSA-N 1 2 198.310 1.771 10 30 ADEELO Cc1cccc(C[N@H+](C)CC=O)n1 87332376 572420230 /nfs/dbraw/zinc/42/02/30/572420230.db2.gz YMGDBFJULCEDMX-UHFFFAOYSA-N 1 2 178.235 1.021 10 30 ADEELO Cc1cccc(C[N@@H+](C)CC=O)n1 87332376 572420234 /nfs/dbraw/zinc/42/02/34/572420234.db2.gz YMGDBFJULCEDMX-UHFFFAOYSA-N 1 2 178.235 1.021 10 30 ADEELO CC(C)CC[N@H+](C)[C@@H](C)C#N 44427528 572420275 /nfs/dbraw/zinc/42/02/75/572420275.db2.gz OVQMTVUBXRFFPP-VIFPVBQESA-N 1 2 154.257 1.876 10 30 ADEELO CC(C)CC[N@@H+](C)[C@@H](C)C#N 44427528 572420278 /nfs/dbraw/zinc/42/02/78/572420278.db2.gz OVQMTVUBXRFFPP-VIFPVBQESA-N 1 2 154.257 1.876 10 30 ADEELO C=C(C)CCOCC[C@@H](C#N)[NH2+]C 402407306 572420424 /nfs/dbraw/zinc/42/04/24/572420424.db2.gz MZLFRGSTWCWZDF-JTQLQIEISA-N 1 2 182.267 1.471 10 30 ADEELO C=CCCCOCC[C@](C)(C#N)[NH2+]C 402407008 572420638 /nfs/dbraw/zinc/42/06/38/572420638.db2.gz MRLVFZCUFWRNDD-LLVKDONJSA-N 1 2 196.294 1.861 10 30 ADEELO CC(C)C[N@@H+](C)[C@@H](C)C#N 44427509 572420892 /nfs/dbraw/zinc/42/08/92/572420892.db2.gz VVBKUACEZMDSLA-QMMMGPOBSA-N 1 2 140.230 1.486 10 30 ADEELO CC(C)C[N@H+](C)[C@@H](C)C#N 44427509 572420890 /nfs/dbraw/zinc/42/08/90/572420890.db2.gz VVBKUACEZMDSLA-QMMMGPOBSA-N 1 2 140.230 1.486 10 30 ADEELO CC[N@H+](CC=O)Cc1ccccn1 87332321 572421627 /nfs/dbraw/zinc/42/16/27/572421627.db2.gz XCLAWOOTXAHMCU-UHFFFAOYSA-N 1 2 178.235 1.102 10 30 ADEELO CC[N@@H+](CC=O)Cc1ccccn1 87332321 572421632 /nfs/dbraw/zinc/42/16/32/572421632.db2.gz XCLAWOOTXAHMCU-UHFFFAOYSA-N 1 2 178.235 1.102 10 30 ADEELO CC[N@H+](CC=O)Cc1cccc(C)n1 87332289 572422053 /nfs/dbraw/zinc/42/20/53/572422053.db2.gz XTXYVVVJADWYFM-UHFFFAOYSA-N 1 2 192.262 1.411 10 30 ADEELO CC[N@@H+](CC=O)Cc1cccc(C)n1 87332289 572422054 /nfs/dbraw/zinc/42/20/54/572422054.db2.gz XTXYVVVJADWYFM-UHFFFAOYSA-N 1 2 192.262 1.411 10 30 ADEELO C=CC[NH2+][C@H](C)C(C)(F)F 307260326 572422542 /nfs/dbraw/zinc/42/25/42/572422542.db2.gz SKEFXGIMKVJVSM-ZCFIWIBFSA-N 1 2 149.184 1.806 10 30 ADEELO C=CCO[NH2+][C@@H](C)C(C)C 307256847 572423190 /nfs/dbraw/zinc/42/31/90/572423190.db2.gz JONLAEHKKLZRLI-QMMMGPOBSA-N 1 2 143.230 1.738 10 30 ADEELO COC[C@](C)(C#N)[NH+]1CCCC1 53199839 572424660 /nfs/dbraw/zinc/42/46/60/572424660.db2.gz SHUHLJPHQSLFDD-VIFPVBQESA-N 1 2 168.240 1.011 10 30 ADEELO COC[C@@](C)(C#N)[NH+]1CCCC1 53199840 572425419 /nfs/dbraw/zinc/42/54/19/572425419.db2.gz SHUHLJPHQSLFDD-SECBINFHSA-N 1 2 168.240 1.011 10 30 ADEELO C#Cc1ccc2c(c1)[nH+]cn2C 307292571 572425448 /nfs/dbraw/zinc/42/54/48/572425448.db2.gz LYLFWPJXAVZRJZ-UHFFFAOYSA-N 1 2 156.188 1.555 10 30 ADEELO C=C[C@H](O)c1cc(C)[nH+]c(C)c1 307246364 572425467 /nfs/dbraw/zinc/42/54/67/572425467.db2.gz XVPHEGXCTHJOHW-JTQLQIEISA-N 1 2 163.220 1.918 10 30 ADEELO CC(=[NH+]N)c1sc(N)c(C#N)c1C 308019739 572426106 /nfs/dbraw/zinc/42/61/06/572426106.db2.gz IZMOWRSDSHFJQG-UHFFFAOYSA-N 1 2 194.263 1.193 10 30 ADEELO C#C[C@H](C)[NH2+]Cc1ncoc1C 307223346 572426399 /nfs/dbraw/zinc/42/63/99/572426399.db2.gz ZPBBRVXEELOTBV-ZETCQYMHSA-N 1 2 164.208 1.094 10 30 ADEELO Cc1ccc(/C=[NH+]/CCO)cc1 196625169 572426464 /nfs/dbraw/zinc/42/64/64/572426464.db2.gz YYIQBNAOIBOXDR-DHZHZOJOSA-N 1 2 163.220 1.406 10 30 ADEELO CC[C@@H](C#N)[NH2+][C@@H](C)CCCO 87359541 572427840 /nfs/dbraw/zinc/42/78/40/572427840.db2.gz QKHDMGDZMTYHOB-IUCAKERBSA-N 1 2 170.256 1.039 10 30 ADEELO C#C[C@@H](C)[NH2+]Cc1ncoc1C 307223344 572428029 /nfs/dbraw/zinc/42/80/29/572428029.db2.gz ZPBBRVXEELOTBV-SSDOTTSWSA-N 1 2 164.208 1.094 10 30 ADEELO CC[C@@H](C#N)[NH2+][C@H](C)CCCO 87359543 572428053 /nfs/dbraw/zinc/42/80/53/572428053.db2.gz QKHDMGDZMTYHOB-BDAKNGLRSA-N 1 2 170.256 1.039 10 30 ADEELO CC[C@H](C#N)[NH2+][C@H](C)CCCO 87359544 572428263 /nfs/dbraw/zinc/42/82/63/572428263.db2.gz QKHDMGDZMTYHOB-RKDXNWHRSA-N 1 2 170.256 1.039 10 30 ADEELO CC(C)(C)C#CC[NH2+]Cc1cocn1 307247458 572428474 /nfs/dbraw/zinc/42/84/74/572428474.db2.gz HKCNRGPQCXRATB-UHFFFAOYSA-N 1 2 192.262 1.814 10 30 ADEELO CC[C@H](C#N)[NH2+][C@@H](C)CCCO 87359542 572428841 /nfs/dbraw/zinc/42/88/41/572428841.db2.gz QKHDMGDZMTYHOB-DTWKUNHWSA-N 1 2 170.256 1.039 10 30 ADEELO COc1ccc(CC/C(N)=[NH+]/O)cc1 83827325 572429212 /nfs/dbraw/zinc/42/92/12/572429212.db2.gz GSAHPHCWTOXJJO-UHFFFAOYSA-N 1 2 194.234 1.374 10 30 ADEELO CC[C@H](CCO)C[NH2+][C@@H](C#N)CC 87366582 572430687 /nfs/dbraw/zinc/43/06/87/572430687.db2.gz XXZYWRCSBQHWNJ-NXEZZACHSA-N 1 2 184.283 1.287 10 30 ADEELO C#C[C@@H](C)N(C)c1ccc(C)c[nH+]1 307297126 572431544 /nfs/dbraw/zinc/43/15/44/572431544.db2.gz PKAXCSDPXZWDPE-SNVBAGLBSA-N 1 2 174.247 1.848 10 30 ADEELO C=CC[NH2+][C@@](C)(C(=O)OC)C1(C)CC1 87364602 572431571 /nfs/dbraw/zinc/43/15/71/572431571.db2.gz FFHDVTSVEZGQJM-NSHDSACASA-N 1 2 197.278 1.494 10 30 ADEELO CO[C@H](C)C[N@H+](C)C(C)(C)C#N 308021065 572431594 /nfs/dbraw/zinc/43/15/94/572431594.db2.gz VNIFGEYRFANWDN-MRVPVSSYSA-N 1 2 170.256 1.255 10 30 ADEELO CO[C@H](C)C[N@@H+](C)C(C)(C)C#N 308021065 572431596 /nfs/dbraw/zinc/43/15/96/572431596.db2.gz VNIFGEYRFANWDN-MRVPVSSYSA-N 1 2 170.256 1.255 10 30 ADEELO CO[C@@H](C)C[N@H+](C)C(C)(C)C#N 308021067 572431608 /nfs/dbraw/zinc/43/16/08/572431608.db2.gz VNIFGEYRFANWDN-QMMMGPOBSA-N 1 2 170.256 1.255 10 30 ADEELO COc1ccc(C=NNC=[NH2+])cc1 308022223 572431745 /nfs/dbraw/zinc/43/17/45/572431745.db2.gz PTUHQUZHTRNQBA-UHFFFAOYSA-N 1 2 177.207 1.016 10 30 ADEELO C=CC[NH2+][C@](C)(C(=O)OC)C1(C)CC1 87364600 572431778 /nfs/dbraw/zinc/43/17/78/572431778.db2.gz FFHDVTSVEZGQJM-LLVKDONJSA-N 1 2 197.278 1.494 10 30 ADEELO CC[C@@H](C#N)[NH2+]C[C@H](CC)CCO 87366579 572431835 /nfs/dbraw/zinc/43/18/35/572431835.db2.gz XXZYWRCSBQHWNJ-ZJUUUORDSA-N 1 2 184.283 1.287 10 30 ADEELO CC[C@@H](CCO)C[NH2+][C@H](C#N)CC 87366576 572431904 /nfs/dbraw/zinc/43/19/04/572431904.db2.gz XXZYWRCSBQHWNJ-UWVGGRQHSA-N 1 2 184.283 1.287 10 30 ADEELO CC1([C@](C)(C#N)[NH2+]CCCO)CC1 87364405 572432592 /nfs/dbraw/zinc/43/25/92/572432592.db2.gz WSWTZDNAVICEBR-JTQLQIEISA-N 1 2 182.267 1.041 10 30 ADEELO CC(C)[NH2+][C@@](C)(C#N)CCCO 308022028 572432655 /nfs/dbraw/zinc/43/26/55/572432655.db2.gz VBHWGQWKMMYGOT-SECBINFHSA-N 1 2 170.256 1.039 10 30 ADEELO CC(C)[NH2+][C@](C)(C#N)CCCO 308022030 572432989 /nfs/dbraw/zinc/43/29/89/572432989.db2.gz VBHWGQWKMMYGOT-VIFPVBQESA-N 1 2 170.256 1.039 10 30 ADEELO CC[C@@H](CCO)C[NH2+][C@@H](C#N)CC 87366581 572433922 /nfs/dbraw/zinc/43/39/22/572433922.db2.gz XXZYWRCSBQHWNJ-VHSXEESVSA-N 1 2 184.283 1.287 10 30 ADEELO CC1([C@@](C)(C#N)[NH2+]CCCO)CC1 87364403 572434066 /nfs/dbraw/zinc/43/40/66/572434066.db2.gz WSWTZDNAVICEBR-SNVBAGLBSA-N 1 2 182.267 1.041 10 30 ADEELO CC(C)(C#N)C[NH+]1CC2(CC(F)C2)C1 687828211 572434798 /nfs/dbraw/zinc/43/47/98/572434798.db2.gz RXJKPPWCBPBDFV-UHFFFAOYSA-N 1 2 196.269 1.970 10 30 ADEELO C#CCO[NH2+][C@@H]1CCC[C@@H](C)[C@H]1C 307364223 572435073 /nfs/dbraw/zinc/43/50/73/572435073.db2.gz KQIBCAOYUWZJDJ-GMTAPVOTSA-N 1 2 181.279 1.966 10 30 ADEELO Cc1cc2c(n1C)[C@@H](CC#N)[NH2+]CC2 76633665 572435165 /nfs/dbraw/zinc/43/51/65/572435165.db2.gz DQGWYAZCAJSBSF-SNVBAGLBSA-N 1 2 189.262 1.434 10 30 ADEELO C[C@H]1COC[C@@H](C)[N@@H+]1CC(C)(C)C#N 687828247 572435457 /nfs/dbraw/zinc/43/54/57/572435457.db2.gz WOWBDXHXNXQWRV-AOOOYVTPSA-N 1 2 196.294 1.645 10 30 ADEELO C[C@H]1COC[C@@H](C)[N@H+]1CC(C)(C)C#N 687828247 572435463 /nfs/dbraw/zinc/43/54/63/572435463.db2.gz WOWBDXHXNXQWRV-AOOOYVTPSA-N 1 2 196.294 1.645 10 30 ADEELO Cc1cc2c(n1C)[C@H](CC#N)[NH2+]CC2 76633662 572436178 /nfs/dbraw/zinc/43/61/78/572436178.db2.gz DQGWYAZCAJSBSF-JTQLQIEISA-N 1 2 189.262 1.434 10 30 ADEELO C[C@@H]1COC[C@@H](C)[NH+]1CC(C)(C)C#N 687828248 572436194 /nfs/dbraw/zinc/43/61/94/572436194.db2.gz WOWBDXHXNXQWRV-NXEZZACHSA-N 1 2 196.294 1.645 10 30 ADEELO C[C@H]1COC[C@H](C)[NH+]1CC(C)(C)C#N 687828249 572436227 /nfs/dbraw/zinc/43/62/27/572436227.db2.gz 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FCZVLUTWHYFKLR-MNOVXSKESA-N 1 2 194.278 1.613 10 30 ADEELO C=CCO[C@H]1CCC[C@@](C#N)([NH2+]C)C1 402425161 572467601 /nfs/dbraw/zinc/46/76/01/572467601.db2.gz FCZVLUTWHYFKLR-WDEREUQCSA-N 1 2 194.278 1.613 10 30 ADEELO CS[C@@H]([NH3+])NN=Cc1ccccc1 308037254 572467656 /nfs/dbraw/zinc/46/76/56/572467656.db2.gz VPSHZMLUFFCGMS-VIFPVBQESA-N 1 2 195.291 1.215 10 30 ADEELO C=CCO[C@@H]1CCC[C@@](C#N)([NH2+]C)C1 402425157 572467921 /nfs/dbraw/zinc/46/79/21/572467921.db2.gz FCZVLUTWHYFKLR-GHMZBOCLSA-N 1 2 194.278 1.613 10 30 ADEELO C=C[C@H](C)O[NH2+]C(C)C 307333708 572469475 /nfs/dbraw/zinc/46/94/75/572469475.db2.gz QPZRIVZSHAJMRK-ZETCQYMHSA-N 1 2 129.203 1.491 10 30 ADEELO CCC[C@@H](O)[C@@](C)(C#N)[NH+](CC)CC 238258573 572473368 /nfs/dbraw/zinc/47/33/68/572473368.db2.gz JVMIPDWHUIQVDX-GHMZBOCLSA-N 1 2 198.310 1.771 10 30 ADEELO CN1CC[C@@](C#N)([NH2+]C2CCCC2)C1 61991084 572470052 /nfs/dbraw/zinc/47/00/52/572470052.db2.gz SXNNUONMSHYLOD-NSHDSACASA-N 1 2 193.294 1.116 10 30 ADEELO 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1.771 10 30 ADEELO CCC[C@H](O)[C@@](C#N)(CCC)[NH+](C)C 238265998 572491576 /nfs/dbraw/zinc/49/15/76/572491576.db2.gz GVKZZIONLBAIHM-QWRGUYRKSA-N 1 2 198.310 1.771 10 30 ADEELO CC(C)C[N@@H+]1CCN(C)C[C@H]1CC#N 250605221 572493642 /nfs/dbraw/zinc/49/36/42/572493642.db2.gz VQHFEPVRDMOZEY-LLVKDONJSA-N 1 2 195.310 1.172 10 30 ADEELO CC(C)C[N@H+]1CCN(C)C[C@H]1CC#N 250605221 572493648 /nfs/dbraw/zinc/49/36/48/572493648.db2.gz VQHFEPVRDMOZEY-LLVKDONJSA-N 1 2 195.310 1.172 10 30 ADEELO CCC[NH2+][C@H](C#N)CCOC1CCC1 62450404 572495661 /nfs/dbraw/zinc/49/56/61/572495661.db2.gz FHBITQSGHVCRNW-JTQLQIEISA-N 1 2 196.294 1.837 10 30 ADEELO CCCCSCC[C@H]([NH3+])C#N 62451308 572495677 /nfs/dbraw/zinc/49/56/77/572495677.db2.gz SAOGTRDKHZXMLK-QMMMGPOBSA-N 1 2 172.297 1.761 10 30 ADEELO Cc1cn(-c2ccc(N)c(C#N)c2)c[nH+]1 117238425 572495834 /nfs/dbraw/zinc/49/58/34/572495834.db2.gz CQHKVZVVOTWIED-UHFFFAOYSA-N 1 2 198.229 1.635 10 30 ADEELO CCC[NH2+][C@H](C#N)CCOC(C)C 62443315 572495841 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181.235 1.022 10 30 ADEELO C[N@H+](Cc1cccnc1C#N)C1CC1 61664271 572563160 /nfs/dbraw/zinc/56/31/60/572563160.db2.gz RBXWSKBQVORETO-UHFFFAOYSA-N 1 2 187.246 1.547 10 30 ADEELO C[N@@H+](Cc1cccnc1C#N)C1CC1 61664271 572563164 /nfs/dbraw/zinc/56/31/64/572563164.db2.gz RBXWSKBQVORETO-UHFFFAOYSA-N 1 2 187.246 1.547 10 30 ADEELO C=CC[C@@H]1C=CC[C@@H](C(=O)OC)[NH2+]1 238330318 572563279 /nfs/dbraw/zinc/56/32/79/572563279.db2.gz SAYHNRBXLCKBEW-BDAKNGLRSA-N 1 2 181.235 1.022 10 30 ADEELO C[C@H](C#N)[NH2+]C[C@H]1CC=CCC1 45629536 572563295 /nfs/dbraw/zinc/56/32/95/572563295.db2.gz PNLOJMABLDYXRB-ZJUUUORDSA-N 1 2 164.252 1.844 10 30 ADEELO C[C@H]1C[N@@H+](C[C@@H](C)C#N)CC(C)(C)O1 45690912 572563461 /nfs/dbraw/zinc/56/34/61/572563461.db2.gz MMZFIAXZPQVEGW-UWVGGRQHSA-N 1 2 196.294 1.645 10 30 ADEELO C[C@H]1C[N@H+](C[C@@H](C)C#N)CC(C)(C)O1 45690912 572563472 /nfs/dbraw/zinc/56/34/72/572563472.db2.gz MMZFIAXZPQVEGW-UWVGGRQHSA-N 1 2 196.294 1.645 10 30 ADEELO CC(C)N[C@]1(C#N)CC[N@@H+](C(C)C)C1 45659085 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KDPCMRVVDCOADI-NSHDSACASA-N 1 2 193.294 1.115 10 30 ADEELO CC(C)[N@H+]1CC[C@@](C#N)(NC2CC2)C1 45659089 572564513 /nfs/dbraw/zinc/56/45/13/572564513.db2.gz KDPCMRVVDCOADI-NSHDSACASA-N 1 2 193.294 1.115 10 30 ADEELO C[C@H](C#N)[NH2+]C[C@@H]1CC=CCC1 45629538 572564952 /nfs/dbraw/zinc/56/49/52/572564952.db2.gz PNLOJMABLDYXRB-NXEZZACHSA-N 1 2 164.252 1.844 10 30 ADEELO C/C=C\CC[NH2+]CC#N 307818533 572565765 /nfs/dbraw/zinc/56/57/65/572565765.db2.gz WGIQXWBRRHMRDN-IHWYPQMZSA-N 1 2 124.187 1.066 10 30 ADEELO CC#C[C@H](O)c1c[nH+]cn1C1CC1 307522970 572571599 /nfs/dbraw/zinc/57/15/99/572571599.db2.gz YJVJOOCGVQBYLU-JTQLQIEISA-N 1 2 176.219 1.275 10 30 ADEELO C#CCONc1cccc2[nH+]ccn12 307550607 572571671 /nfs/dbraw/zinc/57/16/71/572571671.db2.gz RGXANWMFXUPUJX-UHFFFAOYSA-N 1 2 187.202 1.311 10 30 ADEELO C=CC[NH2+]Cc1nc(C2(C)CC2)no1 87548376 572571773 /nfs/dbraw/zinc/57/17/73/572571773.db2.gz OOHSJLPJYYFGHO-UHFFFAOYSA-N 1 2 193.250 1.397 10 30 ADEELO C=CC[NH2+]Cc1nc(CC2CC2)no1 87580172 572574629 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156.204 1.380 10 30 ADEELO C=C[C@H](C)[N@@H+](CCC#N)CCOC 70846187 572746972 /nfs/dbraw/zinc/74/69/72/572746972.db2.gz CRGHEESSWHVRKW-JTQLQIEISA-N 1 2 182.267 1.423 10 30 ADEELO C=C[C@H](C)[N@H+](CCC#N)CCOC 70846187 572746975 /nfs/dbraw/zinc/74/69/75/572746975.db2.gz CRGHEESSWHVRKW-JTQLQIEISA-N 1 2 182.267 1.423 10 30 ADEELO C[C@@H](CC#N)[NH2+]CC1(F)CC1 307637250 572749022 /nfs/dbraw/zinc/74/90/22/572749022.db2.gz WLBWTQADQSIWFB-ZETCQYMHSA-N 1 2 156.204 1.380 10 30 ADEELO C=CCNc1cc[nH+]c(C(=O)OC)c1 85447031 572749401 /nfs/dbraw/zinc/74/94/01/572749401.db2.gz NMPZAKFMFZKDHN-UHFFFAOYSA-N 1 2 192.218 1.466 10 30 ADEELO N#C[C@@H]([NH3+])CCOCC1CCCC1 85489221 572750188 /nfs/dbraw/zinc/75/01/88/572750188.db2.gz MEFSABWWRVALDS-JTQLQIEISA-N 1 2 182.267 1.434 10 30 ADEELO N#C[C@H]([NH3+])COCC1CCCC1 85489099 572750420 /nfs/dbraw/zinc/75/04/20/572750420.db2.gz WOFCYCZUWJTXHC-VIFPVBQESA-N 1 2 168.240 1.044 10 30 ADEELO C[NH2+][C@H](C#N)CCOCC1CCCC1 85489196 572750865 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/nfs/dbraw/zinc/77/48/72/572774872.db2.gz NBNDGWJWWKHQKW-BDAKNGLRSA-N 1 2 170.256 1.255 10 30 ADEELO CC[C@@H](C#N)[N@H+](C)C[C@H](C)OC 308116940 572775061 /nfs/dbraw/zinc/77/50/61/572775061.db2.gz NBNDGWJWWKHQKW-IUCAKERBSA-N 1 2 170.256 1.255 10 30 ADEELO CC[C@@H](C#N)[N@@H+](C)C[C@H](C)OC 308116940 572775064 /nfs/dbraw/zinc/77/50/64/572775064.db2.gz NBNDGWJWWKHQKW-IUCAKERBSA-N 1 2 170.256 1.255 10 30 ADEELO C#C[C@@H](C)Nc1ccc[nH+]c1N(C)C 306769090 572775261 /nfs/dbraw/zinc/77/52/61/572775261.db2.gz QFNHDVXHIWMHBL-SECBINFHSA-N 1 2 189.262 1.581 10 30 ADEELO CC[C@H](C#N)[NH2+]CCC(C)(C)O 308118678 572776130 /nfs/dbraw/zinc/77/61/30/572776130.db2.gz NSGLLLPPMVGSEU-MRVPVSSYSA-N 1 2 170.256 1.039 10 30 ADEELO CCC[NH2+][C@H](C#N)C1(SC)CC1 307928071 572776439 /nfs/dbraw/zinc/77/64/39/572776439.db2.gz AESYAVCZMUFXBK-MRVPVSSYSA-N 1 2 184.308 1.774 10 30 ADEELO C[NH+](C)CC(=NO)c1ccco1 307927172 572776523 /nfs/dbraw/zinc/77/65/23/572776523.db2.gz IWJMNOBXWALUBD-UHFFFAOYSA-N 1 2 168.196 1.020 10 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573022774 /nfs/dbraw/zinc/02/27/74/573022774.db2.gz ONRYIPLFMJEUFY-NSHDSACASA-N 1 2 192.306 1.668 10 30 ADEELO C=CC[N@H+](C1CC1)[C@@H](C)C(=O)OC 308478774 573024185 /nfs/dbraw/zinc/02/41/85/573024185.db2.gz MRDXCXQMBDPMND-QMMMGPOBSA-N 1 2 183.251 1.198 10 30 ADEELO C=CC[N@@H+](C1CC1)[C@@H](C)C(=O)OC 308478774 573024193 /nfs/dbraw/zinc/02/41/93/573024193.db2.gz MRDXCXQMBDPMND-QMMMGPOBSA-N 1 2 183.251 1.198 10 30 ADEELO N#CC[C@H]([NH3+])c1cc(O)cc(F)c1 104573759 573024393 /nfs/dbraw/zinc/02/43/93/573024393.db2.gz FURJZMFJOKNRGN-VIFPVBQESA-N 1 2 180.182 1.445 10 30 ADEELO N#CC[NH2+]CC[C@H]1CCC2(CCC2)O1 717054901 573025400 /nfs/dbraw/zinc/02/54/00/573025400.db2.gz YGPUUICVODYLGC-SNVBAGLBSA-N 1 2 194.278 1.591 10 30 ADEELO Cc1cc2ccccc2n1C[C@@H]([NH3+])C#N 259596788 573025543 /nfs/dbraw/zinc/02/55/43/573025543.db2.gz ATKPTCKLBAPAIW-NSHDSACASA-N 1 2 199.257 1.801 10 30 ADEELO N#CC[NH2+]CC[C@@H]1CCC2(CCC2)O1 717054898 573025588 /nfs/dbraw/zinc/02/55/88/573025588.db2.gz 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/nfs/dbraw/zinc/03/45/50/573034550.db2.gz FBTFZSRXYBCMIO-RITPCOANSA-N 1 2 178.157 1.250 10 30 ADEELO C[N@H+]1C[C@@H](C#N)[C@@H](C(F)(F)F)C1 259597856 573034553 /nfs/dbraw/zinc/03/45/53/573034553.db2.gz FBTFZSRXYBCMIO-RITPCOANSA-N 1 2 178.157 1.250 10 30 ADEELO N#CC[C@H]([NH3+])c1ccc(F)c(O)c1 104581171 573034611 /nfs/dbraw/zinc/03/46/11/573034611.db2.gz UFNNYPCZPQMIHT-QMMMGPOBSA-N 1 2 180.182 1.445 10 30 ADEELO N#CC[C@H]([NH3+])c1c(N)cccc1F 104581842 573034707 /nfs/dbraw/zinc/03/47/07/573034707.db2.gz ITHJJKXDTLOPPM-QMMMGPOBSA-N 1 2 179.198 1.321 10 30 ADEELO N#CC[C@@H]([NH3+])c1ccc(F)c(O)c1 104581168 573035046 /nfs/dbraw/zinc/03/50/46/573035046.db2.gz UFNNYPCZPQMIHT-MRVPVSSYSA-N 1 2 180.182 1.445 10 30 ADEELO N#CC[C@@H]([NH3+])c1c(N)cccc1F 104581837 573035402 /nfs/dbraw/zinc/03/54/02/573035402.db2.gz ITHJJKXDTLOPPM-MRVPVSSYSA-N 1 2 179.198 1.321 10 30 ADEELO CC[N@H+](CO)Cc1ccccc1C#N 308235999 573035580 /nfs/dbraw/zinc/03/55/80/573035580.db2.gz YUXKTIALGFBHOS-UHFFFAOYSA-N 1 2 190.246 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194.278 1.543 10 30 ADEELO N#C[C@@H]1CCC[N@H+]1CC[C@@H]1CCCO1 83527004 573539398 /nfs/dbraw/zinc/53/93/98/573539398.db2.gz RTIKJIFGHXRWAD-QWRGUYRKSA-N 1 2 194.278 1.543 10 30 ADEELO O=CCc1c[nH+]cn1-c1ccccc1 107347814 573540747 /nfs/dbraw/zinc/54/07/47/573540747.db2.gz WQYQWINXXUZVNR-UHFFFAOYSA-N 1 2 186.214 1.614 10 30 ADEELO CCCC1CC[NH+](C[C@H](N)C#N)CC1 50905490 573543296 /nfs/dbraw/zinc/54/32/96/573543296.db2.gz RHDFDVWLCLATTA-LLVKDONJSA-N 1 2 195.310 1.349 10 30 ADEELO Nc1[nH+]cccc1C1=CC(=O)CCC1 83534814 573543550 /nfs/dbraw/zinc/54/35/50/573543550.db2.gz RUNDCLUWGTZFDD-UHFFFAOYSA-N 1 2 188.230 1.800 10 30 ADEELO CC(C)(C=O)C[NH+]1C[C@H](F)[C@@H](F)C1 714709150 573545004 /nfs/dbraw/zinc/54/50/04/573545004.db2.gz YFTYKTOEHNBXSV-YUMQZZPRSA-N 1 2 191.221 1.203 10 30 ADEELO C#C[C@@H](C)[NH2+][C@@H](C)c1nc(CC)no1 308627232 573545167 /nfs/dbraw/zinc/54/51/67/573545167.db2.gz XDMXRRRZLFEKKS-SFYZADRCSA-N 1 2 193.250 1.304 10 30 ADEELO COc1c(O)cccc1[C@@H]([NH3+])CC#N 238436505 573547175 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/nfs/dbraw/zinc/27/76/57/583277657.db2.gz PZJHUIUFWWWPDY-UHFFFAOYSA-N 1 2 199.685 1.691 10 30 ADEELO C=CC[N@H+](C)Cc1cc(Cl)n(C)n1 859262807 583277659 /nfs/dbraw/zinc/27/76/59/583277659.db2.gz PZJHUIUFWWWPDY-UHFFFAOYSA-N 1 2 199.685 1.691 10 30 ADEELO C#CC[N@@H+](C)Cc1cc(Cl)n(C)n1 859275477 583277994 /nfs/dbraw/zinc/27/79/94/583277994.db2.gz MICRORKRLJCSOL-UHFFFAOYSA-N 1 2 197.669 1.139 10 30 ADEELO C#CC[N@H+](C)Cc1cc(Cl)n(C)n1 859275477 583277997 /nfs/dbraw/zinc/27/79/97/583277997.db2.gz MICRORKRLJCSOL-UHFFFAOYSA-N 1 2 197.669 1.139 10 30 ADEELO C#CC[N@@H+](CC)Cc1nc(C)c[nH]1 862232708 583296913 /nfs/dbraw/zinc/29/69/13/583296913.db2.gz ADGAFRDWVSXEGI-UHFFFAOYSA-N 1 2 177.251 1.173 10 30 ADEELO C#CC[N@H+](CC)Cc1nc(C)c[nH]1 862232708 583296916 /nfs/dbraw/zinc/29/69/16/583296916.db2.gz ADGAFRDWVSXEGI-UHFFFAOYSA-N 1 2 177.251 1.173 10 30 ADEELO N#CCC[NH2+]Cc1ccnc(F)c1 862349705 583297594 /nfs/dbraw/zinc/29/75/94/583297594.db2.gz MNQOAXXBFIFUBH-UHFFFAOYSA-N 1 2 179.198 1.224 10 30 ADEELO Cc1c(C[NH2+]CCC#N)ccnc1F 862349811 583297666 /nfs/dbraw/zinc/29/76/66/583297666.db2.gz RWGDNNJWLNVMPL-UHFFFAOYSA-N 1 2 193.225 1.532 10 30 ADEELO C#C[C@@H](C)[N@H+](C)Cc1nc(C)c[nH]1 862348767 583297674 /nfs/dbraw/zinc/29/76/74/583297674.db2.gz HHIWMYJPFUVEKY-SECBINFHSA-N 1 2 177.251 1.172 10 30 ADEELO C#C[C@@H](C)[N@@H+](C)Cc1nc(C)c[nH]1 862348767 583297676 /nfs/dbraw/zinc/29/76/76/583297676.db2.gz HHIWMYJPFUVEKY-SECBINFHSA-N 1 2 177.251 1.172 10 30 ADEELO C#C[C@H](C)[N@H+](C)Cc1nc(C)c[nH]1 862348768 583298230 /nfs/dbraw/zinc/29/82/30/583298230.db2.gz HHIWMYJPFUVEKY-VIFPVBQESA-N 1 2 177.251 1.172 10 30 ADEELO C#C[C@H](C)[N@@H+](C)Cc1nc(C)c[nH]1 862348768 583298232 /nfs/dbraw/zinc/29/82/32/583298232.db2.gz HHIWMYJPFUVEKY-VIFPVBQESA-N 1 2 177.251 1.172 10 30 ADEELO C[C@@H](C#N)C[NH2+]Cc1ccnc(F)c1 862324658 583298235 /nfs/dbraw/zinc/29/82/35/583298235.db2.gz RBFMEYWDWIOVKY-QMMMGPOBSA-N 1 2 193.225 1.470 10 30 ADEELO C#CC[N@@H+](Cc1cnc(C)o1)C1CC1 862326750 583298443 /nfs/dbraw/zinc/29/84/43/583298443.db2.gz SSZDWMTXLFUZEB-UHFFFAOYSA-N 1 2 190.246 1.581 10 30 ADEELO C#CC[N@H+](Cc1cnc(C)o1)C1CC1 862326750 583298449 /nfs/dbraw/zinc/29/84/49/583298449.db2.gz SSZDWMTXLFUZEB-UHFFFAOYSA-N 1 2 190.246 1.581 10 30 ADEELO C[C@H](C#N)C[NH2+]Cc1ccnc(F)c1 862324657 583298586 /nfs/dbraw/zinc/29/85/86/583298586.db2.gz RBFMEYWDWIOVKY-MRVPVSSYSA-N 1 2 193.225 1.470 10 30 ADEELO C[C@H]1CC(=[NH+]n2cccn2)[C@@H](C)O1 863163718 583305163 /nfs/dbraw/zinc/30/51/63/583305163.db2.gz NDIPVQZYKZUKFC-JGVFFNPUSA-N 1 2 179.223 1.285 10 30 ADEELO COC1(C(C)=[NH+]n2cccn2)CCC1 863162312 583305169 /nfs/dbraw/zinc/30/51/69/583305169.db2.gz CYJCQCNNQGCDNA-UHFFFAOYSA-N 1 2 193.250 1.676 10 30 ADEELO CC1(C)COCC1=[NH+]n1cccn1 863163509 583305179 /nfs/dbraw/zinc/30/51/79/583305179.db2.gz GQDQPDAPQSODSX-UHFFFAOYSA-N 1 2 179.223 1.144 10 30 ADEELO CS[C@@H]1CCC1=[NH+]n1cccn1 863163427 583305223 /nfs/dbraw/zinc/30/52/23/583305223.db2.gz CBYUQUFCXJGTEH-MRVPVSSYSA-N 1 2 181.264 1.613 10 30 ADEELO CC(=[NH+]n1cccn1)[C@@H]1CCCCO1 863162276 583305280 /nfs/dbraw/zinc/30/52/80/583305280.db2.gz BAFAQLOZGBUWCE-JTQLQIEISA-N 1 2 193.250 1.676 10 30 ADEELO CS[C@H]1CCC1=[NH+]n1cccn1 863163428 583305362 /nfs/dbraw/zinc/30/53/62/583305362.db2.gz CBYUQUFCXJGTEH-QMMMGPOBSA-N 1 2 181.264 1.613 10 30 ADEELO CC[C@@H]1CC(=[NH+]n2cccn2)CO1 863162662 583305382 /nfs/dbraw/zinc/30/53/82/583305382.db2.gz UMKRZNAXAYJLMO-SECBINFHSA-N 1 2 179.223 1.286 10 30 ADEELO c1cnn([NH+]=C2CO[C@H](C3CC3)C2)c1 863162500 583305401 /nfs/dbraw/zinc/30/54/01/583305401.db2.gz MHKOZHZBHQROIP-JTQLQIEISA-N 1 2 191.234 1.286 10 30 ADEELO CC1(C)OCCC1=[NH+]n1cccn1 863163539 583305520 /nfs/dbraw/zinc/30/55/20/583305520.db2.gz HVCJCYVSYCEGGS-UHFFFAOYSA-N 1 2 179.223 1.286 10 30 ADEELO C[C@@H]1O[C@H](C)CC1=[NH+]n1cccn1 863163719 583305527 /nfs/dbraw/zinc/30/55/27/583305527.db2.gz NDIPVQZYKZUKFC-SFYZADRCSA-N 1 2 179.223 1.285 10 30 ADEELO C[C@@H]1OCC(=[NH+]n2cccn2)[C@H]1C 863163753 583305539 /nfs/dbraw/zinc/30/55/39/583305539.db2.gz OGFDLVOUTSAKPR-YUMQZZPRSA-N 1 2 179.223 1.142 10 30 ADEELO C[C@@H]1CC(=[NH+]n2cccn2)[C@@H](C)O1 863163717 583305593 /nfs/dbraw/zinc/30/55/93/583305593.db2.gz NDIPVQZYKZUKFC-HTQZYQBOSA-N 1 2 179.223 1.285 10 30 ADEELO CC(=[NH+]n1cccn1)[C@H]1CCCCO1 863162277 583305627 /nfs/dbraw/zinc/30/56/27/583305627.db2.gz BAFAQLOZGBUWCE-SNVBAGLBSA-N 1 2 193.250 1.676 10 30 ADEELO C[C@H]1OCC(=[NH+]n2cccn2)[C@H]1C 863163751 583305635 /nfs/dbraw/zinc/30/56/35/583305635.db2.gz OGFDLVOUTSAKPR-JGVFFNPUSA-N 1 2 179.223 1.142 10 30 ADEELO C[C@H]1C(=[NH+]n2cccn2)CO[C@@H]1C 863163750 583305663 /nfs/dbraw/zinc/30/56/63/583305663.db2.gz OGFDLVOUTSAKPR-HTQZYQBOSA-N 1 2 179.223 1.142 10 30 ADEELO CC[C@@H]1COCC1=[NH+]n1cccn1 863162330 583305686 /nfs/dbraw/zinc/30/56/86/583305686.db2.gz DOWBDBZFADNXTR-MRVPVSSYSA-N 1 2 179.223 1.144 10 30 ADEELO c1cnn([NH+]=C2COC3(CCC3)C2)c1 863162505 583305717 /nfs/dbraw/zinc/30/57/17/583305717.db2.gz MMXIDODOBASNSV-UHFFFAOYSA-N 1 2 191.234 1.430 10 30 ADEELO CO[C@@](C)(C=[NH+]n1cccn1)C1CC1 863163571 583305735 /nfs/dbraw/zinc/30/57/35/583305735.db2.gz JAPSLUCKIHOTPB-JTQLQIEISA-N 1 2 193.250 1.532 10 30 ADEELO CC[C@H]1COCC1=[NH+]n1cccn1 863162331 583305745 /nfs/dbraw/zinc/30/57/45/583305745.db2.gz DOWBDBZFADNXTR-QMMMGPOBSA-N 1 2 179.223 1.144 10 30 ADEELO CO[C@](C)(C=[NH+]n1cccn1)C1CC1 863163572 583305769 /nfs/dbraw/zinc/30/57/69/583305769.db2.gz JAPSLUCKIHOTPB-SNVBAGLBSA-N 1 2 193.250 1.532 10 30 ADEELO c1cnn([NH+]=C2CO[C@@H](C3CC3)C2)c1 863162501 583305822 /nfs/dbraw/zinc/30/58/22/583305822.db2.gz MHKOZHZBHQROIP-SNVBAGLBSA-N 1 2 191.234 1.286 10 30 ADEELO C[C@H]1CC(=[NH+]n2cccn2)[C@H](C)O1 863163720 583305836 /nfs/dbraw/zinc/30/58/36/583305836.db2.gz NDIPVQZYKZUKFC-YUMQZZPRSA-N 1 2 179.223 1.285 10 30 ADEELO CC[C@H]1CC(=[NH+]n2cccn2)CO1 863162663 583305870 /nfs/dbraw/zinc/30/58/70/583305870.db2.gz UMKRZNAXAYJLMO-VIFPVBQESA-N 1 2 179.223 1.286 10 30 ADEELO C[C@@H]1OCC(=[NH+]n2cccn2)[C@@H]1C 863163752 583305879 /nfs/dbraw/zinc/30/58/79/583305879.db2.gz OGFDLVOUTSAKPR-SFYZADRCSA-N 1 2 179.223 1.142 10 30 ADEELO CO[C@H](C)C(C)=[NH+]n1cccn1 863164913 583306027 /nfs/dbraw/zinc/30/60/27/583306027.db2.gz WVBOBEKQYSXQAR-MRVPVSSYSA-N 1 2 167.212 1.142 10 30 ADEELO CO[C@@H](C)C(C)=[NH+]n1cccn1 863164914 583306075 /nfs/dbraw/zinc/30/60/75/583306075.db2.gz WVBOBEKQYSXQAR-QMMMGPOBSA-N 1 2 167.212 1.142 10 30 ADEELO CCC(COC)=[NH+]n1cccn1 863165635 583306081 /nfs/dbraw/zinc/30/60/81/583306081.db2.gz IVOGNMRUHRWBSI-UHFFFAOYSA-N 1 2 167.212 1.144 10 30 ADEELO C[C@H]1SCCC1=[NH+]n1cccn1 863163864 583306152 /nfs/dbraw/zinc/30/61/52/583306152.db2.gz ROJXODAXWPMVQE-SSDOTTSWSA-N 1 2 181.264 1.613 10 30 ADEELO CCO[C@H]1CCCC1=[NH+]n1cccn1 863164029 583306250 /nfs/dbraw/zinc/30/62/50/583306250.db2.gz XOYZVPIREZAYPP-JTQLQIEISA-N 1 2 193.250 1.676 10 30 ADEELO CCO[C@@H]1CCCC1=[NH+]n1cccn1 863164030 583306260 /nfs/dbraw/zinc/30/62/60/583306260.db2.gz XOYZVPIREZAYPP-SNVBAGLBSA-N 1 2 193.250 1.676 10 30 ADEELO CC1(C)CC(=[NH+]n2cccn2)CO1 863164008 583306272 /nfs/dbraw/zinc/30/62/72/583306272.db2.gz WHWIYHJOIIYPDR-UHFFFAOYSA-N 1 2 179.223 1.286 10 30 ADEELO CCOCC(C)=[NH+]n1cccn1 863165940 583306306 /nfs/dbraw/zinc/30/63/06/583306306.db2.gz QEVCGYMEDPAVQU-UHFFFAOYSA-N 1 2 167.212 1.144 10 30 ADEELO CC(=[NH+]n1cccn1)[C@]1(C)CCCO1 863164091 583306374 /nfs/dbraw/zinc/30/63/74/583306374.db2.gz ZXXMRSTXLDRQFI-JTQLQIEISA-N 1 2 193.250 1.676 10 30 ADEELO COCC(=[NH+]n1cccn1)C1CC1 863164915 583306378 /nfs/dbraw/zinc/30/63/78/583306378.db2.gz WVWFEKRHGNYWPX-UHFFFAOYSA-N 1 2 179.223 1.144 10 30 ADEELO CC(=[NH+]n1cccn1)[C@@H]1CCCO1 863164382 583306388 /nfs/dbraw/zinc/30/63/88/583306388.db2.gz IGSPMYHOWKKTFC-VIFPVBQESA-N 1 2 179.223 1.286 10 30 ADEELO CC(=[NH+]n1cccn1)[C@@]1(C)CCCO1 863164092 583306520 /nfs/dbraw/zinc/30/65/20/583306520.db2.gz ZXXMRSTXLDRQFI-SNVBAGLBSA-N 1 2 193.250 1.676 10 30 ADEELO CO[C@H]1CCCCC1=[NH+]n1cccn1 863165587 583306580 /nfs/dbraw/zinc/30/65/80/583306580.db2.gz GMCWVJDUQIALJG-JTQLQIEISA-N 1 2 193.250 1.676 10 30 ADEELO C[C@@H]1SCCC1=[NH+]n1cccn1 863163865 583306658 /nfs/dbraw/zinc/30/66/58/583306658.db2.gz ROJXODAXWPMVQE-ZETCQYMHSA-N 1 2 181.264 1.613 10 30 ADEELO CC(=[NH+]n1cccn1)[C@H]1CCCO1 863164381 583306738 /nfs/dbraw/zinc/30/67/38/583306738.db2.gz IGSPMYHOWKKTFC-SECBINFHSA-N 1 2 179.223 1.286 10 30 ADEELO CO[C@@H]1CCCCC1=[NH+]n1cccn1 863165588 583306798 /nfs/dbraw/zinc/30/67/98/583306798.db2.gz GMCWVJDUQIALJG-SNVBAGLBSA-N 1 2 193.250 1.676 10 30 ADEELO CCCCC(COC)=[NH+]n1cccn1 863166101 583306820 /nfs/dbraw/zinc/30/68/20/583306820.db2.gz TVHXYAMNPRYBBV-UHFFFAOYSA-N 1 2 195.266 1.924 10 30 ADEELO COCC(=[NH+]n1cccn1)C(C)C 863164123 583306966 /nfs/dbraw/zinc/30/69/66/583306966.db2.gz BGJQKORIYLWQAT-UHFFFAOYSA-N 1 2 181.239 1.390 10 30 ADEELO C=CCO[NH+]=C(N)COC1CCC1 871774216 583354896 /nfs/dbraw/zinc/35/48/96/583354896.db2.gz AVXHUFGMWRBWMN-UHFFFAOYSA-N 1 2 184.239 1.240 10 30 ADEELO C=C(C)CO[NH+]=C(N)COC1CCC1 871775159 583354921 /nfs/dbraw/zinc/35/49/21/583354921.db2.gz IVFNDWUNDAJOHL-UHFFFAOYSA-N 1 2 198.266 1.630 10 30 ADEELO C=CCCO[NH+]=C(N)COC1CCC1 871774454 583354925 /nfs/dbraw/zinc/35/49/25/583354925.db2.gz DBXNGEROMBXIHA-UHFFFAOYSA-N 1 2 198.266 1.630 10 30 ADEELO C#CCCO[NH+]=C(N)COC1CCC1 871774827 583355140 /nfs/dbraw/zinc/35/51/40/583355140.db2.gz HMKBOSMALDFZND-UHFFFAOYSA-N 1 2 196.250 1.077 10 30 ADEELO CC#CCO[NH+]=C(N)COC1CCC1 871776229 583355175 /nfs/dbraw/zinc/35/51/75/583355175.db2.gz ULZFYKNPKSNIDD-UHFFFAOYSA-N 1 2 196.250 1.077 10 30 ADEELO C[N@H+](CCF)Cc1cccc(C#N)n1 877550552 583395187 /nfs/dbraw/zinc/39/51/87/583395187.db2.gz INZLPMMMGQCZLU-UHFFFAOYSA-N 1 2 193.225 1.355 10 30 ADEELO C[N@@H+](CCF)Cc1cccc(C#N)n1 877550552 583395189 /nfs/dbraw/zinc/39/51/89/583395189.db2.gz INZLPMMMGQCZLU-UHFFFAOYSA-N 1 2 193.225 1.355 10 30 ADEELO C=CC[C@@H](C)[N@H+](C)Cc1noc(C)n1 878381146 583409479 /nfs/dbraw/zinc/40/94/79/583409479.db2.gz KIFFHZGWEVTHOK-MRVPVSSYSA-N 1 2 195.266 1.774 10 30 ADEELO 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/nfs/dbraw/zinc/04/78/33/168047833.db2.gz DSPGXYYKPLXYEF-DTWKUNHWSA-N 1 2 150.225 1.454 10 30 ADEELO CN[C@H](C#N)C[NH+]1C[C@H](C)C[C@@H](C)C1 45306236 168047897 /nfs/dbraw/zinc/04/78/97/168047897.db2.gz VWZUPGVYJIFYQM-GMTAPVOTSA-N 1 2 195.310 1.076 10 30 ADEELO CN[C@](C)(C#N)C[N@H+](C)CC(C)(C)C 45177569 168060472 /nfs/dbraw/zinc/06/04/72/168060472.db2.gz UBIVHEKXLQDFKK-LLVKDONJSA-N 1 2 197.326 1.466 10 30 ADEELO CN[C@](C)(C#N)C[N@@H+](C)CC(C)(C)C 45177569 168060474 /nfs/dbraw/zinc/06/04/74/168060474.db2.gz UBIVHEKXLQDFKK-LLVKDONJSA-N 1 2 197.326 1.466 10 30 ADEELO C[NH2+][C@](C)(C#N)CCOCC(C)C 45208244 168060608 /nfs/dbraw/zinc/06/06/08/168060608.db2.gz RROLPGXPYGCAHK-JTQLQIEISA-N 1 2 184.283 1.551 10 30 ADEELO C[NH2+][C@](C)(C#N)CCOCC1CC1 45208826 168060622 /nfs/dbraw/zinc/06/06/22/168060622.db2.gz BSUFUZBESZWDIB-JTQLQIEISA-N 1 2 182.267 1.305 10 30 ADEELO CN[C@](C)(C#N)C[N@H+](C)CCC(C)C 45177886 168060764 /nfs/dbraw/zinc/06/07/64/168060764.db2.gz PSXGQOVMVLNUMJ-LLVKDONJSA-N 1 2 197.326 1.466 10 30 ADEELO CN[C@](C)(C#N)C[N@@H+](C)CCC(C)C 45177886 168060765 /nfs/dbraw/zinc/06/07/65/168060765.db2.gz PSXGQOVMVLNUMJ-LLVKDONJSA-N 1 2 197.326 1.466 10 30 ADEELO C[NH2+][C@](C)(C#N)CC(C)C 26515355 168060775 /nfs/dbraw/zinc/06/07/75/168060775.db2.gz CBZMZWWDZHPEME-QMMMGPOBSA-N 1 2 140.230 1.534 10 30 ADEELO CN[C@](C)(C#N)C[N@H+](C)CC(C)C 45175748 168060882 /nfs/dbraw/zinc/06/08/82/168060882.db2.gz JUHDOBNNXKXCIK-SNVBAGLBSA-N 1 2 183.299 1.076 10 30 ADEELO CN[C@](C)(C#N)C[N@@H+](C)CC(C)C 45175748 168060884 /nfs/dbraw/zinc/06/08/84/168060884.db2.gz JUHDOBNNXKXCIK-SNVBAGLBSA-N 1 2 183.299 1.076 10 30 ADEELO C[NH2+][C@](C)(C#N)CCCOCC(C)C 45325862 168060902 /nfs/dbraw/zinc/06/09/02/168060902.db2.gz YRWXMICTWCTPMJ-NSHDSACASA-N 1 2 198.310 1.941 10 30 ADEELO C[NH2+][C@](C)(C#N)CCOC(C)(C)C 45207686 168060971 /nfs/dbraw/zinc/06/09/71/168060971.db2.gz SWEDUWNIAAPPNI-JTQLQIEISA-N 1 2 184.283 1.693 10 30 ADEELO CN[C@](C)(C#N)C[N@@H+]1CCCC[C@H]1C 45175255 168061002 /nfs/dbraw/zinc/06/10/02/168061002.db2.gz KMAOGOFFWBPIRX-GHMZBOCLSA-N 1 2 195.310 1.362 10 30 ADEELO CN[C@](C)(C#N)C[N@H+]1CCCC[C@H]1C 45175255 168061004 /nfs/dbraw/zinc/06/10/04/168061004.db2.gz KMAOGOFFWBPIRX-GHMZBOCLSA-N 1 2 195.310 1.362 10 30 ADEELO CN[C@](C)(C#N)C[NH+]1CCC(C)CC1 45175161 168061018 /nfs/dbraw/zinc/06/10/18/168061018.db2.gz GARQXJVEEYPRQI-LLVKDONJSA-N 1 2 195.310 1.220 10 30 ADEELO C[NH2+][C@](C)(C#N)C1CCCC1 54081663 168061077 /nfs/dbraw/zinc/06/10/77/168061077.db2.gz SEUAGCORNIHNIV-SECBINFHSA-N 1 2 152.241 1.678 10 30 ADEELO C[NH2+][C@](C)(C#N)C(C)C 36805101 168061158 /nfs/dbraw/zinc/06/11/58/168061158.db2.gz RUVGWVSRTOZRAF-SSDOTTSWSA-N 1 2 126.203 1.144 10 30 ADEELO C[NH2+][C@](C)(C#N)CCC(C)C 20377984 168061248 /nfs/dbraw/zinc/06/12/48/168061248.db2.gz OTXDBBLLVUILSS-VIFPVBQESA-N 1 2 154.257 1.924 10 30 ADEELO C[NH2+][C@]1(C#N)CCCC[C@H]1C 96867817 168061281 /nfs/dbraw/zinc/06/12/81/168061281.db2.gz UYNXIMHFNZQZCO-BDAKNGLRSA-N 1 2 152.241 1.678 10 30 ADEELO C[NH2+][C@](C)(C#N)CCOC1CCCC1 45209149 168061290 /nfs/dbraw/zinc/06/12/90/168061290.db2.gz RFKHORCSMJRYMQ-NSHDSACASA-N 1 2 196.294 1.837 10 30 ADEELO C[NH2+][C@](C)(C#N)CCOC(C)C 45208280 168061294 /nfs/dbraw/zinc/06/12/94/168061294.db2.gz AIXNAOMAYRTTSC-VIFPVBQESA-N 1 2 170.256 1.303 10 30 ADEELO C[NH2+][C@](C)(C#N)CC(C)(C)OC 20524841 168061376 /nfs/dbraw/zinc/06/13/76/168061376.db2.gz XKYKLHYOINHSHH-VIFPVBQESA-N 1 2 170.256 1.303 10 30 ADEELO CN[C@](C)(C#N)CCCn1cc[nH+]c1 45321503 168061387 /nfs/dbraw/zinc/06/13/87/168061387.db2.gz RVEWTCSNCFZEBV-JTQLQIEISA-N 1 2 192.266 1.165 10 30 ADEELO CN[C@](C)(C#N)C[N@@H+]1CCC[C@@H](C)C1 45175363 168061399 /nfs/dbraw/zinc/06/13/99/168061399.db2.gz RACCEMCHQVYAQL-GHMZBOCLSA-N 1 2 195.310 1.220 10 30 ADEELO CN[C@](C)(C#N)C[N@H+]1CCC[C@@H](C)C1 45175363 168061400 /nfs/dbraw/zinc/06/14/00/168061400.db2.gz RACCEMCHQVYAQL-GHMZBOCLSA-N 1 2 195.310 1.220 10 30 ADEELO CN[C@](C)(C#N)C[N@@H+]1CCCC[C@@H]1C 45175257 168061472 /nfs/dbraw/zinc/06/14/72/168061472.db2.gz KMAOGOFFWBPIRX-WDEREUQCSA-N 1 2 195.310 1.362 10 30 ADEELO CN[C@](C)(C#N)C[N@H+]1CCCC[C@@H]1C 45175257 168061473 /nfs/dbraw/zinc/06/14/73/168061473.db2.gz KMAOGOFFWBPIRX-WDEREUQCSA-N 1 2 195.310 1.362 10 30 ADEELO C[NH2+][C@]1(C#N)CCCC[C@@H]1C 96867818 168061526 /nfs/dbraw/zinc/06/15/26/168061526.db2.gz UYNXIMHFNZQZCO-IUCAKERBSA-N 1 2 152.241 1.678 10 30 ADEELO C[NH2+][C@](C)(C#N)CCCOC(C)C 45325930 168061552 /nfs/dbraw/zinc/06/15/52/168061552.db2.gz GIXJCYUVQKVTFO-JTQLQIEISA-N 1 2 184.283 1.693 10 30 ADEELO C[NH2+][C@](C)(C#N)CCOCCC(C)C 45208152 168061731 /nfs/dbraw/zinc/06/17/31/168061731.db2.gz SNIOGTSYNXEZBJ-NSHDSACASA-N 1 2 198.310 1.941 10 30 ADEELO C[NH2+][C@](C)(C#N)CCCOCC1CC1 45326372 168061765 /nfs/dbraw/zinc/06/17/65/168061765.db2.gz AYDHGQXQTIYWFI-NSHDSACASA-N 1 2 196.294 1.695 10 30 ADEELO C[NH2+][C@](C)(C#N)CCn1cc(C)cn1 45206978 168061785 /nfs/dbraw/zinc/06/17/85/168061785.db2.gz RJSOCGZVSRYFAA-JTQLQIEISA-N 1 2 192.266 1.083 10 30 ADEELO CN[C@](C)(C#N)C[N@@H+]1CCC[C@H](C)C1 45175365 168062002 /nfs/dbraw/zinc/06/20/02/168062002.db2.gz RACCEMCHQVYAQL-WDEREUQCSA-N 1 2 195.310 1.220 10 30 ADEELO CN[C@](C)(C#N)C[N@H+]1CCC[C@H](C)C1 45175365 168062005 /nfs/dbraw/zinc/06/20/05/168062005.db2.gz RACCEMCHQVYAQL-WDEREUQCSA-N 1 2 195.310 1.220 10 30 ADEELO C[NH2+][C@](C)(C#N)CCCCOC 45326627 168062068 /nfs/dbraw/zinc/06/20/68/168062068.db2.gz MPAAXDJQLKKMKD-VIFPVBQESA-N 1 2 170.256 1.305 10 30 ADEELO CNc1[nH]c2cc(C#N)ccc2[nH+]1 82740581 168071534 /nfs/dbraw/zinc/07/15/34/168071534.db2.gz JULDUJOJGKIGTD-UHFFFAOYSA-N 1 2 172.191 1.476 10 30 ADEELO CNc1[nH]c2ccc(C#N)cc2[nH+]1 82740581 168071537 /nfs/dbraw/zinc/07/15/37/168071537.db2.gz JULDUJOJGKIGTD-UHFFFAOYSA-N 1 2 172.191 1.476 10 30 ADEELO CNc1[nH+]c2ccccc2n1CC#N 75416117 168072418 /nfs/dbraw/zinc/07/24/18/168072418.db2.gz BZMGBMZVRITQFZ-UHFFFAOYSA-N 1 2 186.218 1.602 10 30 ADEELO CO[NH+]=C(N)c1cccc(C)c1 20131396 168075554 /nfs/dbraw/zinc/07/55/54/168075554.db2.gz KKHLRPAIZWRPIF-UHFFFAOYSA-N 1 2 164.208 1.262 10 30 ADEELO CO[NH+]=C(N)c1ccc(Cl)cc1 34455135 168075622 /nfs/dbraw/zinc/07/56/22/168075622.db2.gz ADSYRUWSNLRXGM-UHFFFAOYSA-N 1 2 184.626 1.607 10 30 ADEELO COC(=O)C[N@H+](CCCC#N)C(C)C 49573099 168091824 /nfs/dbraw/zinc/09/18/24/168091824.db2.gz GMKVJOKYZZLXGH-UHFFFAOYSA-N 1 2 198.266 1.174 10 30 ADEELO COC(=O)C[N@@H+](CCCC#N)C(C)C 49573099 168091825 /nfs/dbraw/zinc/09/18/25/168091825.db2.gz GMKVJOKYZZLXGH-UHFFFAOYSA-N 1 2 198.266 1.174 10 30 ADEELO COCCCC[C@@](C)(C#N)[NH2+]C1CC1 45326641 168153467 /nfs/dbraw/zinc/15/34/67/168153467.db2.gz IKKMBCVCPFGTMR-NSHDSACASA-N 1 2 196.294 1.837 10 30 ADEELO COCCCC[C@](C)(C#N)[NH2+]C1CC1 45326638 168154762 /nfs/dbraw/zinc/15/47/62/168154762.db2.gz IKKMBCVCPFGTMR-LLVKDONJSA-N 1 2 196.294 1.837 10 30 ADEELO COCCC[NH2+][C@@H](C#N)C(C)C 58518418 168155940 /nfs/dbraw/zinc/15/59/40/168155940.db2.gz ANHFARSUCLEJEL-VIFPVBQESA-N 1 2 170.256 1.161 10 30 ADEELO COCCC[NH2+][C@H](C#N)C(C)C 58518414 168155976 /nfs/dbraw/zinc/15/59/76/168155976.db2.gz ANHFARSUCLEJEL-SECBINFHSA-N 1 2 170.256 1.161 10 30 ADEELO COCCC[C@](C)(C#N)[NH2+]C(C)C 45326614 168158190 /nfs/dbraw/zinc/15/81/90/168158190.db2.gz NEHYNMWQPNWKGO-SNVBAGLBSA-N 1 2 184.283 1.693 10 30 ADEELO COCCC[C@@](C)(C#N)[NH2+]C1CC1 45326619 168158718 /nfs/dbraw/zinc/15/87/18/168158718.db2.gz LXZAGJCCKWTKDV-JTQLQIEISA-N 1 2 182.267 1.447 10 30 ADEELO COCCC[C@@](C)(C#N)[NH2+]C(C)C 45326612 168158720 /nfs/dbraw/zinc/15/87/20/168158720.db2.gz NEHYNMWQPNWKGO-JTQLQIEISA-N 1 2 184.283 1.693 10 30 ADEELO COCC[N@H+](CC(C)C)[C@H](C)C#N 43522220 168159540 /nfs/dbraw/zinc/15/95/40/168159540.db2.gz GOPIURNVGPYKJP-SNVBAGLBSA-N 1 2 184.283 1.503 10 30 ADEELO COCC[N@@H+](CC(C)C)[C@H](C)C#N 43522220 168159543 /nfs/dbraw/zinc/15/95/43/168159543.db2.gz GOPIURNVGPYKJP-SNVBAGLBSA-N 1 2 184.283 1.503 10 30 ADEELO COCC[N@H+]([C@@H](C)C#N)[C@@H](C)C1CC1 43522371 168159582 /nfs/dbraw/zinc/15/95/82/168159582.db2.gz SNNOMVNHVBIPGE-UWVGGRQHSA-N 1 2 196.294 1.645 10 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/nfs/dbraw/zinc/16/75/79/168167579.db2.gz JFRBYQAQPRRWQO-WDEREUQCSA-N 1 2 196.294 1.695 10 30 ADEELO COCC[NH2+][C@@]1(C#N)CCCC[C@H]1C 53256406 168167861 /nfs/dbraw/zinc/16/78/61/168167861.db2.gz JFRBYQAQPRRWQO-GHMZBOCLSA-N 1 2 196.294 1.695 10 30 ADEELO COCC[NH2+][C@]1(C#N)CCCC[C@H]1C 53256404 168168000 /nfs/dbraw/zinc/16/80/00/168168000.db2.gz JFRBYQAQPRRWQO-MNOVXSKESA-N 1 2 196.294 1.695 10 30 ADEELO COCC[C@@](C)(C#N)[NH2+]C(C)C 45043795 168173619 /nfs/dbraw/zinc/17/36/19/168173619.db2.gz NMVRGNLDRKHQAZ-VIFPVBQESA-N 1 2 170.256 1.303 10 30 ADEELO COCC[C@@](C)(C#N)[NH2+]CC1CC1 45044060 168173851 /nfs/dbraw/zinc/17/38/51/168173851.db2.gz HQJOVLCCIWIIIE-JTQLQIEISA-N 1 2 182.267 1.305 10 30 ADEELO COCC[C@](C)(C#N)[NH2+]C1CCCC1 45044066 168174509 /nfs/dbraw/zinc/17/45/09/168174509.db2.gz PVUQIPQQWVVKNA-LLVKDONJSA-N 1 2 196.294 1.837 10 30 ADEELO COCC[C@](C)(C#N)[NH2+]C(C)C 45043797 168174574 /nfs/dbraw/zinc/17/45/74/168174574.db2.gz NMVRGNLDRKHQAZ-SECBINFHSA-N 1 2 170.256 1.303 10 30 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/nfs/dbraw/zinc/09/92/59/171099259.db2.gz HAUKMXCSSKLMQY-MRVPVSSYSA-N 1 2 198.172 1.194 10 30 ADEELO N#C[C@H]([NH3+])COc1cc(F)cc(F)c1 54933782 171099708 /nfs/dbraw/zinc/09/97/08/171099708.db2.gz HAUKMXCSSKLMQY-QMMMGPOBSA-N 1 2 198.172 1.194 10 30 ADEELO N#CCCCN1CCn2cc[nH+]c2C1 60394344 171102267 /nfs/dbraw/zinc/10/22/67/171102267.db2.gz ZDTCJJAXXVCBSP-UHFFFAOYSA-N 1 2 190.250 1.002 10 30 ADEELO N#C[C@@H]([NH3+])COc1cccc(F)c1F 62653015 171102880 /nfs/dbraw/zinc/10/28/80/171102880.db2.gz UZNSXFCBUNSAFQ-ZCFIWIBFSA-N 1 2 198.172 1.194 10 30 ADEELO N#C[C@H]([NH3+])COc1cccc(F)c1F 62653018 171102941 /nfs/dbraw/zinc/10/29/41/171102941.db2.gz UZNSXFCBUNSAFQ-LURJTMIESA-N 1 2 198.172 1.194 10 30 ADEELO CC(C)(C)SCC[C@H]([NH3+])C#N 62452489 171103133 /nfs/dbraw/zinc/10/31/33/171103133.db2.gz AQZXPEWCXLJWEZ-ZETCQYMHSA-N 1 2 172.297 1.759 10 30 ADEELO CC(C)(C)SCC[C@@H]([NH3+])C#N 62452492 171103226 /nfs/dbraw/zinc/10/32/26/171103226.db2.gz AQZXPEWCXLJWEZ-SSDOTTSWSA-N 1 2 172.297 1.759 10 30 ADEELO COc1ccccc1[C@@H]([NH3+])CC#N 71497026 171107980 /nfs/dbraw/zinc/10/79/80/171107980.db2.gz KZSKYJHWQCFNIM-VIFPVBQESA-N 1 2 176.219 1.609 10 30 ADEELO N#CC1(C#N)C[NH2+]C[C@@H]1c1ccccc1 72416646 171110643 /nfs/dbraw/zinc/11/06/43/171110643.db2.gz MLDSJGNNDFSNLH-LLVKDONJSA-N 1 2 197.241 1.407 10 30 ADEELO N#CC1(C#N)C[NH2+]C[C@H]1c1ccccc1 72416645 171111057 /nfs/dbraw/zinc/11/10/57/171111057.db2.gz MLDSJGNNDFSNLH-NSHDSACASA-N 1 2 197.241 1.407 10 30 ADEELO N#Cc1cccc(-n2cc[nH+]c2)c1F 75847075 171114974 /nfs/dbraw/zinc/11/49/74/171114974.db2.gz AJIJPXQHZOZCHX-UHFFFAOYSA-N 1 2 187.177 1.883 10 30 ADEELO CCOC(=[NH2+])CC1(C#N)CCOCC1 95080492 171136072 /nfs/dbraw/zinc/13/60/72/171136072.db2.gz JVSJYQYYBCNYCJ-UHFFFAOYSA-N 1 2 196.250 1.711 10 30 ADEELO CCC[NH2+][C@@H](C#N)[C@H](C)CC 41049991 171145373 /nfs/dbraw/zinc/14/53/73/171145373.db2.gz SCLIHSYBVIGLOI-BDAKNGLRSA-N 1 2 154.257 1.924 10 30 ADEELO CC(C)(C)[C@@H](C#N)[NH2+]CC1CC1 41051750 171145379 /nfs/dbraw/zinc/14/53/79/171145379.db2.gz OBRLOTQYHWMXSD-SECBINFHSA-N 1 2 166.268 1.924 10 30 ADEELO CCC[NH2+][C@@H](C#N)[C@@H](C)CC 41049989 171145462 /nfs/dbraw/zinc/14/54/62/171145462.db2.gz SCLIHSYBVIGLOI-IUCAKERBSA-N 1 2 154.257 1.924 10 30 ADEELO N#CCCN(c1cc[nH+]cc1)C1CC1 42549615 171148127 /nfs/dbraw/zinc/14/81/27/171148127.db2.gz FPTIQTVFFWAIBA-UHFFFAOYSA-N 1 2 187.246 1.964 10 30 ADEELO N#C[C@@H]([NH3+])CSCc1ccco1 45332655 171152689 /nfs/dbraw/zinc/15/26/89/171152689.db2.gz WPDSNDCXHJUSAW-SSDOTTSWSA-N 1 2 182.248 1.364 10 30 ADEELO C#CCC[N@H+](CC#N)CCC 45092608 171152994 /nfs/dbraw/zinc/15/29/94/171152994.db2.gz QCQYLSXYADMHFQ-UHFFFAOYSA-N 1 2 150.225 1.245 10 30 ADEELO C#CCC[N@@H+](CC#N)CCC 45092608 171152995 /nfs/dbraw/zinc/15/29/95/171152995.db2.gz QCQYLSXYADMHFQ-UHFFFAOYSA-N 1 2 150.225 1.245 10 30 ADEELO N#C[C@H]([NH3+])CSCc1ccco1 45332657 171153116 /nfs/dbraw/zinc/15/31/16/171153116.db2.gz WPDSNDCXHJUSAW-ZETCQYMHSA-N 1 2 182.248 1.364 10 30 ADEELO CCCN[C@@H](C#N)C[NH+](CC)CC 45306768 171153235 /nfs/dbraw/zinc/15/32/35/171153235.db2.gz DOGMEJZTCFWJKG-JTQLQIEISA-N 1 2 183.299 1.220 10 30 ADEELO CCCN[C@@H](C#N)C[N@H+](C)CC1CC1 45312742 171153293 /nfs/dbraw/zinc/15/32/93/171153293.db2.gz GMMMDRGFSJXZAC-NSHDSACASA-N 1 2 195.310 1.220 10 30 ADEELO CCCN[C@@H](C#N)C[N@@H+](C)CC1CC1 45312742 171153295 /nfs/dbraw/zinc/15/32/95/171153295.db2.gz GMMMDRGFSJXZAC-NSHDSACASA-N 1 2 195.310 1.220 10 30 ADEELO CCCN[C@@H](C#N)C[N@H+](C)C(C)C 45307378 171153477 /nfs/dbraw/zinc/15/34/77/171153477.db2.gz RYGFVFVDEUREDJ-JTQLQIEISA-N 1 2 183.299 1.218 10 30 ADEELO CCCN[C@@H](C#N)C[N@@H+](C)C(C)C 45307378 171153478 /nfs/dbraw/zinc/15/34/78/171153478.db2.gz RYGFVFVDEUREDJ-JTQLQIEISA-N 1 2 183.299 1.218 10 30 ADEELO N#CCCCCOc1ccc[nH+]c1N 49578155 171153681 /nfs/dbraw/zinc/15/36/81/171153681.db2.gz XWIJWMCSXXOVPO-UHFFFAOYSA-N 1 2 191.234 1.736 10 30 ADEELO CCCN[C@@H](C#N)C[N@@H+]1CCC[C@@H]1C 45282801 171153809 /nfs/dbraw/zinc/15/38/09/171153809.db2.gz DTGYTGPTCJLDST-QWRGUYRKSA-N 1 2 195.310 1.362 10 30 ADEELO CCCN[C@@H](C#N)C[N@H+]1CCC[C@@H]1C 45282801 171153810 /nfs/dbraw/zinc/15/38/10/171153810.db2.gz DTGYTGPTCJLDST-QWRGUYRKSA-N 1 2 195.310 1.362 10 30 ADEELO N#Cc1ccccc1NCc1[nH]cc[nH+]1 49714561 171154350 /nfs/dbraw/zinc/15/43/50/171154350.db2.gz VLDLELCOAVPTKW-UHFFFAOYSA-N 1 2 198.229 1.893 10 30 ADEELO CCSCCCC/C(N)=[NH+]\O 49580562 171154404 /nfs/dbraw/zinc/15/44/04/171154404.db2.gz LKFMVGMWHIAEOT-UHFFFAOYSA-N 1 2 176.285 1.656 10 30 ADEELO CC(=O)CCCC[N@@H+](C)CCC#N 50132681 171155742 /nfs/dbraw/zinc/15/57/42/171155742.db2.gz CJLDCJZKZGTSJY-UHFFFAOYSA-N 1 2 182.267 1.591 10 30 ADEELO CC(=O)CCCC[N@H+](C)CCC#N 50132681 171155744 /nfs/dbraw/zinc/15/57/44/171155744.db2.gz CJLDCJZKZGTSJY-UHFFFAOYSA-N 1 2 182.267 1.591 10 30 ADEELO CC(=O)CCC[N@@H+](C)CCC#N 50132682 171155788 /nfs/dbraw/zinc/15/57/88/171155788.db2.gz URTAWNYYUCGZLR-UHFFFAOYSA-N 1 2 168.240 1.201 10 30 ADEELO CC(=O)CCC[N@H+](C)CCC#N 50132682 171155790 /nfs/dbraw/zinc/15/57/90/171155790.db2.gz URTAWNYYUCGZLR-UHFFFAOYSA-N 1 2 168.240 1.201 10 30 ADEELO N#Cc1cccc(-c2cc(N)cc[nH+]2)n1 72204192 171156712 /nfs/dbraw/zinc/15/67/12/171156712.db2.gz JOLGYXWUJLBNOL-UHFFFAOYSA-N 1 2 196.213 1.597 10 30 ADEELO N#C[C@H]([NH3+])COCC1CCCCC1 52156782 171161513 /nfs/dbraw/zinc/16/15/13/171161513.db2.gz DGUPMZDRQZGNAA-JTQLQIEISA-N 1 2 182.267 1.434 10 30 ADEELO N#C[C@@H]([NH3+])COCC1CCCCC1 52156780 171161570 /nfs/dbraw/zinc/16/15/70/171161570.db2.gz DGUPMZDRQZGNAA-SNVBAGLBSA-N 1 2 182.267 1.434 10 30 ADEELO N#C[C@@H]([NH2+]CC1CC1)C1CCOCC1 52178914 171161704 /nfs/dbraw/zinc/16/17/04/171161704.db2.gz NUAYNDBFZIDQPM-LLVKDONJSA-N 1 2 194.278 1.305 10 30 ADEELO CCC[NH2+][C@@H](C#N)C1CCOCC1 52178697 171161783 /nfs/dbraw/zinc/16/17/83/171161783.db2.gz LPKBNPXBGIZEFL-JTQLQIEISA-N 1 2 182.267 1.305 10 30 ADEELO N#C[C@H]([NH2+]CC1CC1)C1CCOCC1 52178912 171161819 /nfs/dbraw/zinc/16/18/19/171161819.db2.gz NUAYNDBFZIDQPM-NSHDSACASA-N 1 2 194.278 1.305 10 30 ADEELO N#CCCOCCCc1c[nH]c[nH+]1 13560975 171167143 /nfs/dbraw/zinc/16/71/43/171167143.db2.gz MQRSFVOSCSGUMP-UHFFFAOYSA-N 1 2 179.223 1.273 10 30 ADEELO N#CCCOCCCc1c[nH+]c[nH]1 13560975 171167146 /nfs/dbraw/zinc/16/71/46/171167146.db2.gz MQRSFVOSCSGUMP-UHFFFAOYSA-N 1 2 179.223 1.273 10 30 ADEELO N#CC1([NH2+]CCCO)CCCCCC1 53708635 171167727 /nfs/dbraw/zinc/16/77/27/171167727.db2.gz LUMCKAMGAVEMHA-UHFFFAOYSA-N 1 2 196.294 1.575 10 30 ADEELO N#CCC[NH2+]Cc1ccc(O)c(O)c1 20199461 171168825 /nfs/dbraw/zinc/16/88/25/171168825.db2.gz NILDURAVVWIDAF-UHFFFAOYSA-N 1 2 192.218 1.101 10 30 ADEELO N#CC1([NH2+]CCCO)CCCCC1 20177880 171168871 /nfs/dbraw/zinc/16/88/71/171168871.db2.gz ZRHYQWYAKSKCCR-UHFFFAOYSA-N 1 2 182.267 1.185 10 30 ADEELO CCO[NH+]=C(N)c1cccc(C)c1 82534108 171173273 /nfs/dbraw/zinc/17/32/73/171173273.db2.gz WWHUIXQANHVYQL-UHFFFAOYSA-N 1 2 178.235 1.652 10 30 ADEELO CCO[NH+]=C(N)c1ccc(Cl)cc1 82531214 171173289 /nfs/dbraw/zinc/17/32/89/171173289.db2.gz JWHYSPDXTZGPJS-UHFFFAOYSA-N 1 2 198.653 1.997 10 30 ADEELO N#Cc1ccccc1NCc1c[nH+]c[nH]1 54763266 171174885 /nfs/dbraw/zinc/17/48/85/171174885.db2.gz YRWIGXJLDQSVSU-UHFFFAOYSA-N 1 2 198.229 1.893 10 30 ADEELO N#Cc1ccccc1NCc1c[nH]c[nH+]1 54763266 171174887 /nfs/dbraw/zinc/17/48/87/171174887.db2.gz YRWIGXJLDQSVSU-UHFFFAOYSA-N 1 2 198.229 1.893 10 30 ADEELO C=C(Br)C[NH+]1CCC1 39326060 171188701 /nfs/dbraw/zinc/18/87/01/171188701.db2.gz ULEUXGQIUWIAKF-UHFFFAOYSA-N 1 2 176.057 1.601 10 30 ADEELO CC#Cc1ccc[nH+]c1N 39049025 171189033 /nfs/dbraw/zinc/18/90/33/171189033.db2.gz AMKKJDKWFNHKFX-UHFFFAOYSA-N 1 2 132.166 1.035 10 30 ADEELO C#Cc1ccc[nH+]c1NC 72231312 171194783 /nfs/dbraw/zinc/19/47/83/171194783.db2.gz KRYJTOYQQZMXRA-UHFFFAOYSA-N 1 2 132.166 1.105 10 30 ADEELO CC#CO[C@@H]1CC2CC[NH+]1CC2 72266298 171195051 /nfs/dbraw/zinc/19/50/51/171195051.db2.gz CCCPECWWWXKJGR-SNVBAGLBSA-N 1 2 165.236 1.426 10 30 ADEELO C=CCCC(=O)Nc1ccc(N)[nH+]c1 61680237 171197659 /nfs/dbraw/zinc/19/76/59/171197659.db2.gz TZYAKAVVLQFHMN-UHFFFAOYSA-N 1 2 191.234 1.569 10 30 ADEELO N#C[C@H]([NH3+])COCc1ccccc1 65734714 171199000 /nfs/dbraw/zinc/19/90/00/171199000.db2.gz IZOAOGCQBHGHCD-JTQLQIEISA-N 1 2 176.219 1.054 10 30 in-vitro ADEELO C=C(CN(C)[NH3+])c1ccc(F)cc1C 21994531 171211977 /nfs/dbraw/zinc/21/19/77/171211977.db2.gz WJIHVQDAUQIGSX-UHFFFAOYSA-N 1 2 194.253 1.953 10 30 ADEELO C#CCCCn1cc[nH+]c1 34172679 171212532 /nfs/dbraw/zinc/21/25/32/171212532.db2.gz UVETWMSLYHVMAQ-UHFFFAOYSA-N 1 2 134.182 1.297 10 30 ADEELO N#CCC[N@@H+]1CCO[C@@H]2CCCC[C@H]21 42247922 171217797 /nfs/dbraw/zinc/21/77/97/171217797.db2.gz QSOXBQCWRSJXOH-GHMZBOCLSA-N 1 2 194.278 1.543 10 30 ADEELO N#CCC[N@H+]1CCO[C@@H]2CCCC[C@H]21 42247922 171217798 /nfs/dbraw/zinc/21/77/98/171217798.db2.gz QSOXBQCWRSJXOH-GHMZBOCLSA-N 1 2 194.278 1.543 10 30 ADEELO N#CCC[N@@H+]1CCO[C@H]2CCCC[C@H]21 42247926 171217925 /nfs/dbraw/zinc/21/79/25/171217925.db2.gz QSOXBQCWRSJXOH-MNOVXSKESA-N 1 2 194.278 1.543 10 30 ADEELO N#CCC[N@H+]1CCO[C@H]2CCCC[C@H]21 42247926 171217927 /nfs/dbraw/zinc/21/79/27/171217927.db2.gz 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1 2 140.230 1.534 10 30 ADEELO CC[C@H](C)[C@](C)(C#N)[NH2+]C 37745340 343177357 /nfs/dbraw/zinc/17/73/57/343177357.db2.gz CGRXYLIPSRJQMP-YUMQZZPRSA-N 1 2 140.230 1.534 10 30 ADEELO CC[C@H](C)[C@](C)(C#N)[NH+](C)C 37745423 343177402 /nfs/dbraw/zinc/17/74/02/343177402.db2.gz HMYYVDXZGVJKOZ-IUCAKERBSA-N 1 2 154.257 1.876 10 30 ADEELO CN(C)c1ccc([C@@](C)([NH3+])C#N)cc1 37902539 343179662 /nfs/dbraw/zinc/17/96/62/343179662.db2.gz WLUBHHUNMBEOQC-NSHDSACASA-N 1 2 189.262 1.450 10 30 ADEELO CN(C)c1ccc([C@](C)([NH3+])C#N)cc1 37902538 343179796 /nfs/dbraw/zinc/17/97/96/343179796.db2.gz WLUBHHUNMBEOQC-LLVKDONJSA-N 1 2 189.262 1.450 10 30 ADEELO CC[C@H](C)[NH2+]C(C)(C)C#N 37980866 343182891 /nfs/dbraw/zinc/18/28/91/343182891.db2.gz OWZBUXDLDIZROS-ZETCQYMHSA-N 1 2 140.230 1.677 10 30 ADEELO CC[C@H](C)[NH2+]C1(C#N)CCC1 38064479 343184000 /nfs/dbraw/zinc/18/40/00/343184000.db2.gz RQIGNPHWCHNXRG-QMMMGPOBSA-N 1 2 152.241 1.821 10 30 ADEELO CC[C@H](C)[NH2+][C@@H](C)C#N 38064359 343184090 /nfs/dbraw/zinc/18/40/90/343184090.db2.gz QGUIIUKJIPMRMV-BQBZGAKWSA-N 1 2 126.203 1.287 10 30 ADEELO C=CC/[NH+]=C/c1ccccc1O 38189109 343185482 /nfs/dbraw/zinc/18/54/82/343185482.db2.gz KYKGCMGQXRZHFT-DHZHZOJOSA-N 1 2 161.204 1.997 10 30 ADEELO CN(C)c1ccc(CC#N)c[nH+]1 38350281 343187881 /nfs/dbraw/zinc/18/78/81/343187881.db2.gz IQFYBOHTMVGWBU-UHFFFAOYSA-N 1 2 161.208 1.214 10 30 ADEELO CC(=O)/C=C/c1cn(C)c[nH+]1 38433757 343188293 /nfs/dbraw/zinc/18/82/93/343188293.db2.gz UGKYEIOBNMMNFB-ONEGZZNKSA-N 1 2 150.181 1.022 10 30 ADEELO Cc1c(N)cc(C#N)c2[nH]c[nH+]c12 38523184 343188664 /nfs/dbraw/zinc/18/86/64/343188664.db2.gz FFGCAAJMOLVVNX-UHFFFAOYSA-N 1 2 172.191 1.325 10 30 ADEELO C[N@@H+](CC#N)C1CC=CC1 39078209 343196542 /nfs/dbraw/zinc/19/65/42/343196542.db2.gz SINKLZFMYGZOEI-UHFFFAOYSA-N 1 2 136.198 1.160 10 30 ADEELO C[N@@H+](CC1CC1)C(C)(C)C#N 39080359 343196844 /nfs/dbraw/zinc/19/68/44/343196844.db2.gz URNLWMTWAJBDTA-UHFFFAOYSA-N 1 2 152.241 1.630 10 30 ADEELO C[N@H+](CC1CC1)C(C)(C)C#N 39080359 343196841 /nfs/dbraw/zinc/19/68/41/343196841.db2.gz URNLWMTWAJBDTA-UHFFFAOYSA-N 1 2 152.241 1.630 10 30 ADEELO CN(C)c1cc(CS)cc[nH+]1 39082528 343197501 /nfs/dbraw/zinc/19/75/01/343197501.db2.gz WQXDGRHYAWSTIP-UHFFFAOYSA-N 1 2 168.265 1.577 10 30 ADEELO Cc1cccc(CCS)[nH+]1 39235553 343207143 /nfs/dbraw/zinc/20/71/43/343207143.db2.gz DEYYYEPGYWFRCU-UHFFFAOYSA-N 1 2 153.250 1.862 10 30 ADEELO Cc1cccc(C)c1N/C(N)=[NH+]/O 39297617 343210127 /nfs/dbraw/zinc/21/01/27/343210127.db2.gz GVALMCCOJSZUKI-UHFFFAOYSA-N 1 2 179.223 1.419 10 30 ADEELO CCC(CC)[C@H]([NH3+])C#N 41042223 343226110 /nfs/dbraw/zinc/22/61/10/343226110.db2.gz DCAFAENXKKYKDD-SSDOTTSWSA-N 1 2 126.203 1.273 10 30 ADEELO CCC(CC)[C@@H]([NH3+])C#N 41042224 343226242 /nfs/dbraw/zinc/22/62/42/343226242.db2.gz DCAFAENXKKYKDD-ZETCQYMHSA-N 1 2 126.203 1.273 10 30 ADEELO C[C@H](c1ccccc1)[C@H]([NH3+])C#N 41046377 343226711 /nfs/dbraw/zinc/22/67/11/343226711.db2.gz PQMJPMXGFDXLPY-PSASIEDQSA-N 1 2 160.220 1.641 10 30 ADEELO C[C@H](c1ccccc1)[C@@H]([NH3+])C#N 41046379 343226717 /nfs/dbraw/zinc/22/67/17/343226717.db2.gz PQMJPMXGFDXLPY-SCZZXKLOSA-N 1 2 160.220 1.641 10 30 ADEELO CC(C)[NH2+]C1(C#N)CCSCC1 41048764 343227074 /nfs/dbraw/zinc/22/70/74/343227074.db2.gz DFBZZNPYWYINIS-UHFFFAOYSA-N 1 2 184.308 1.774 10 30 ADEELO CC(C)[C@@H](C#N)[NH2+]C1CC1 41049454 343227145 /nfs/dbraw/zinc/22/71/45/343227145.db2.gz IWSITLXUZOMPFV-MRVPVSSYSA-N 1 2 138.214 1.287 10 30 ADEELO CCC[NH2+]C1(C#N)CCSCC1 41048763 343227152 /nfs/dbraw/zinc/22/71/52/343227152.db2.gz ADDWGPFAOYWNGK-UHFFFAOYSA-N 1 2 184.308 1.775 10 30 ADEELO CCC[NH2+][C@H](C#N)C1CC1 41047334 343227203 /nfs/dbraw/zinc/22/72/03/343227203.db2.gz OLHCZBMWVLJRKU-MRVPVSSYSA-N 1 2 138.214 1.288 10 30 ADEELO CC(C)[C@H](C#N)[NH2+]C1CC1 41049455 343227232 /nfs/dbraw/zinc/22/72/32/343227232.db2.gz IWSITLXUZOMPFV-QMMMGPOBSA-N 1 2 138.214 1.287 10 30 ADEELO CC(C)[NH2+][C@H](C#N)C1CC1 41047336 343227273 /nfs/dbraw/zinc/22/72/73/343227273.db2.gz RNHAGFMGTWTBTC-MRVPVSSYSA-N 1 2 138.214 1.287 10 30 ADEELO CC(C)[NH2+][C@@H](C#N)C1CC1 41047335 343227298 /nfs/dbraw/zinc/22/72/98/343227298.db2.gz RNHAGFMGTWTBTC-QMMMGPOBSA-N 1 2 138.214 1.287 10 30 ADEELO CC[C@H](C)[C@@H](C#N)[NH+](C)C 41050445 343227409 /nfs/dbraw/zinc/22/74/09/343227409.db2.gz XXVCPAMHIZEESR-JGVFFNPUSA-N 1 2 140.230 1.486 10 30 ADEELO CCC(CC)[C@@H](C#N)[NH+](C)C 41049891 343227423 /nfs/dbraw/zinc/22/74/23/343227423.db2.gz IQTXYXYWMMRQJS-SECBINFHSA-N 1 2 154.257 1.876 10 30 ADEELO CC[C@H](C)[C@H](C#N)[NH2+]C 41049984 343227435 /nfs/dbraw/zinc/22/74/35/343227435.db2.gz NXMNMOUBHUOCRH-BQBZGAKWSA-N 1 2 126.203 1.144 10 30 ADEELO CCC(CC)[C@H](C#N)[NH2+]C 41049682 343227503 /nfs/dbraw/zinc/22/75/03/343227503.db2.gz NJZDGXVBKUCWOM-QMMMGPOBSA-N 1 2 140.230 1.534 10 30 ADEELO CC[C@H](C)[C@@H](C#N)[NH2+]C 41049982 343227579 /nfs/dbraw/zinc/22/75/79/343227579.db2.gz NXMNMOUBHUOCRH-NKWVEPMBSA-N 1 2 126.203 1.144 10 30 ADEELO CC[C@H](C)[C@H](C#N)[NH+](C)C 41050447 343227643 /nfs/dbraw/zinc/22/76/43/343227643.db2.gz XXVCPAMHIZEESR-YUMQZZPRSA-N 1 2 140.230 1.486 10 30 ADEELO CCC(CC)[C@H](C#N)[NH+](C)C 41049892 343227718 /nfs/dbraw/zinc/22/77/18/343227718.db2.gz IQTXYXYWMMRQJS-VIFPVBQESA-N 1 2 154.257 1.876 10 30 ADEELO CC(C)[NH2+][C@@H](C#N)C(C)(C)C 41051648 343227949 /nfs/dbraw/zinc/22/79/49/343227949.db2.gz YUVXDEBURKMFJH-QMMMGPOBSA-N 1 2 154.257 1.923 10 30 ADEELO CCCC[C@H](C#N)[NH2+]CC 41053205 343228103 /nfs/dbraw/zinc/22/81/03/343228103.db2.gz RTVOHWKWWXOEDD-MRVPVSSYSA-N 1 2 140.230 1.678 10 30 ADEELO C[NH+](C)C1(C#N)CCSCC1 41058888 343229847 /nfs/dbraw/zinc/22/98/47/343229847.db2.gz HUPQBVFAAPBRNB-UHFFFAOYSA-N 1 2 170.281 1.337 10 30 ADEELO C[C@]([NH3+])(C#N)Cc1cccs1 41168086 343230813 /nfs/dbraw/zinc/23/08/13/343230813.db2.gz HINJERCQQFHSOD-MRVPVSSYSA-N 1 2 166.249 1.532 10 30 ADEELO C[C@]([NH3+])(C#N)Cc1ccccc1F 41200297 343231515 /nfs/dbraw/zinc/23/15/15/343231515.db2.gz HMGSJBYXUHEFDV-SNVBAGLBSA-N 1 2 178.210 1.609 10 30 ADEELO C[C@]([NH3+])(C#N)Cc1ccc(F)cc1 41200303 343231447 /nfs/dbraw/zinc/23/14/47/343231447.db2.gz UVOLBJRMBXBEKG-SNVBAGLBSA-N 1 2 178.210 1.609 10 30 ADEELO Cc1ccsc1C(NC(C)C)=[NH+]N 42036341 343236748 /nfs/dbraw/zinc/23/67/48/343236748.db2.gz QLBTXGAGPVQHJO-UHFFFAOYSA-N 1 2 197.307 1.675 10 30 ADEELO CCCNC(=[NH+]N)c1cccc(C)n1 42035889 343236752 /nfs/dbraw/zinc/23/67/52/343236752.db2.gz GVQGGBKNTOZOKF-UHFFFAOYSA-N 1 2 192.266 1.010 10 30 ADEELO CCCNC(=[NH+]N)c1sccc1C 42035984 343236756 /nfs/dbraw/zinc/23/67/56/343236756.db2.gz DLNYFXMNPPDBSS-UHFFFAOYSA-N 1 2 197.307 1.676 10 30 ADEELO Cc1cc(C(NC2CC2)=[NH+]N)c(C)o1 42036586 343236837 /nfs/dbraw/zinc/23/68/37/343236837.db2.gz QZMJSFGKJXDMBM-UHFFFAOYSA-N 1 2 193.250 1.269 10 30 ADEELO CC(C)NC(=[NH+]N)c1cccs1 42036167 343236927 /nfs/dbraw/zinc/23/69/27/343236927.db2.gz MXZKNECSSCWNOU-UHFFFAOYSA-N 1 2 183.280 1.366 10 30 ADEELO CCCNC(=[NH+]N)c1cccs1 42035816 343236931 /nfs/dbraw/zinc/23/69/31/343236931.db2.gz GZVITURNQBZUQC-UHFFFAOYSA-N 1 2 183.280 1.368 10 30 ADEELO Cc1cccc(C(NC(C)C)=[NH+]N)n1 42036240 343236944 /nfs/dbraw/zinc/23/69/44/343236944.db2.gz GKGJYRURAOKQDU-UHFFFAOYSA-N 1 2 192.266 1.008 10 30 ADEELO Cc1ccc(C(NC(C)C)=[NH+]N)s1 42036333 343237073 /nfs/dbraw/zinc/23/70/73/343237073.db2.gz BMWUXCUWJDDRDB-UHFFFAOYSA-N 1 2 197.307 1.675 10 30 ADEELO Cc1ccsc1C(NC1CC1)=[NH+]N 42036695 343237103 /nfs/dbraw/zinc/23/71/03/343237103.db2.gz DIKIOGAWOKRWGT-UHFFFAOYSA-N 1 2 195.291 1.429 10 30 ADEELO C[C@H](C#N)[NH2+][C@H](C)C1CC1 43514894 343253559 /nfs/dbraw/zinc/25/35/59/343253559.db2.gz NJBALDLELCMPLJ-RNFRBKRXSA-N 1 2 138.214 1.287 10 30 ADEELO CC1([NH2+]CC#N)CCCC1 42187304 343237916 /nfs/dbraw/zinc/23/79/16/343237916.db2.gz INZQRLDNYGQLLN-UHFFFAOYSA-N 1 2 138.214 1.432 10 30 ADEELO N[NH+]=C(N)c1cc2ccccc2s1 42432051 343242851 /nfs/dbraw/zinc/24/28/51/343242851.db2.gz NAEJOUJCOCGVRZ-UHFFFAOYSA-N 1 2 191.259 1.480 10 30 ADEELO CC[C@@H]1CO[C@@H](C)C[N@@H+]1[C@@H](C)CC#N 42450734 343243183 /nfs/dbraw/zinc/24/31/83/343243183.db2.gz HGJFTHZUMUDSFA-GARJFASQSA-N 1 2 196.294 1.788 10 30 ADEELO CC[C@@H]1CO[C@@H](C)C[N@H+]1[C@@H](C)CC#N 42450734 343243186 /nfs/dbraw/zinc/24/31/86/343243186.db2.gz HGJFTHZUMUDSFA-GARJFASQSA-N 1 2 196.294 1.788 10 30 ADEELO CC[C@@H]1CO[C@H](C)C[N@@H+]1C[C@@H](C)C#N 42450682 343243191 /nfs/dbraw/zinc/24/31/91/343243191.db2.gz TZNVIWKDAZMAMN-HBNTYKKESA-N 1 2 196.294 1.645 10 30 ADEELO CC[C@@H]1CO[C@H](C)C[N@H+]1C[C@@H](C)C#N 42450682 343243193 /nfs/dbraw/zinc/24/31/93/343243193.db2.gz TZNVIWKDAZMAMN-HBNTYKKESA-N 1 2 196.294 1.645 10 30 ADEELO CC[C@@H]1CO[C@@H](C)C[N@@H+]1C[C@@H](C)C#N 42450686 343243290 /nfs/dbraw/zinc/24/32/90/343243290.db2.gz TZNVIWKDAZMAMN-GARJFASQSA-N 1 2 196.294 1.645 10 30 ADEELO CC[C@@H]1CO[C@@H](C)C[N@H+]1C[C@@H](C)C#N 42450686 343243291 /nfs/dbraw/zinc/24/32/91/343243291.db2.gz TZNVIWKDAZMAMN-GARJFASQSA-N 1 2 196.294 1.645 10 30 ADEELO C[C@H](C#N)CN(C)c1ccc(N)[nH+]c1 42455094 343243435 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138.214 1.288 10 30 ADEELO C[C@H](C#N)[NH2+]CC(C)(C)C 43515244 343253504 /nfs/dbraw/zinc/25/35/04/343253504.db2.gz BFQSGNVIICIAJV-SSDOTTSWSA-N 1 2 140.230 1.534 10 30 ADEELO C[C@H]([NH2+][C@H](C)C#N)C1CC1 43514892 343253567 /nfs/dbraw/zinc/25/35/67/343253567.db2.gz NJBALDLELCMPLJ-RQJHMYQMSA-N 1 2 138.214 1.287 10 30 ADEELO C[C@H](C#N)[NH2+]C1(C)CCCC1 43515318 343253608 /nfs/dbraw/zinc/25/36/08/343253608.db2.gz TUCRRADNMJUANZ-MRVPVSSYSA-N 1 2 152.241 1.821 10 30 ADEELO C[C@H](C#N)[NH2+]CC1CCCC1 43514826 343253658 /nfs/dbraw/zinc/25/36/58/343253658.db2.gz AMLSAKMBNBDITR-MRVPVSSYSA-N 1 2 152.241 1.678 10 30 ADEELO CC(C)[N@H+](C)[C@H](C)C#N 43521861 343253876 /nfs/dbraw/zinc/25/38/76/343253876.db2.gz KNIXHXVSWVBOBO-SSDOTTSWSA-N 1 2 126.203 1.239 10 30 ADEELO CC(C)[N@@H+](C)[C@H](C)C#N 43521861 343253877 /nfs/dbraw/zinc/25/38/77/343253877.db2.gz KNIXHXVSWVBOBO-SSDOTTSWSA-N 1 2 126.203 1.239 10 30 ADEELO C[C@H](C#N)Sc1ccc(N)[nH+]c1 43516616 343253905 /nfs/dbraw/zinc/25/39/05/343253905.db2.gz FRKOFAYLQZWIBN-ZCFIWIBFSA-N 1 2 179.248 1.668 10 30 ADEELO CC(C)[N@H+](C)[C@@H](C)C#N 43521859 343253978 /nfs/dbraw/zinc/25/39/78/343253978.db2.gz KNIXHXVSWVBOBO-ZETCQYMHSA-N 1 2 126.203 1.239 10 30 ADEELO CC(C)[N@@H+](C)[C@@H](C)C#N 43521859 343253980 /nfs/dbraw/zinc/25/39/80/343253980.db2.gz KNIXHXVSWVBOBO-ZETCQYMHSA-N 1 2 126.203 1.239 10 30 ADEELO CCC[N@@H+](C1CC1)[C@@H](C)C#N 43521911 343254241 /nfs/dbraw/zinc/25/42/41/343254241.db2.gz DJSVGZFUPXDJDD-QMMMGPOBSA-N 1 2 152.241 1.773 10 30 ADEELO CCC[N@H+](C1CC1)[C@@H](C)C#N 43521911 343254242 /nfs/dbraw/zinc/25/42/42/343254242.db2.gz DJSVGZFUPXDJDD-QMMMGPOBSA-N 1 2 152.241 1.773 10 30 ADEELO CCC[N@@H+](C1CC1)[C@H](C)C#N 43521914 343254253 /nfs/dbraw/zinc/25/42/53/343254253.db2.gz DJSVGZFUPXDJDD-MRVPVSSYSA-N 1 2 152.241 1.773 10 30 ADEELO CCC[N@H+](C1CC1)[C@H](C)C#N 43521914 343254255 /nfs/dbraw/zinc/25/42/55/343254255.db2.gz DJSVGZFUPXDJDD-MRVPVSSYSA-N 1 2 152.241 1.773 10 30 ADEELO C[C@H](C#N)[N@@H+]1CCCSCC1 43522078 343254259 /nfs/dbraw/zinc/25/42/59/343254259.db2.gz AFCYUIDHIYAEDF-MRVPVSSYSA-N 1 2 170.281 1.337 10 30 ADEELO C[C@H](C#N)[N@H+]1CCCSCC1 43522078 343254262 /nfs/dbraw/zinc/25/42/62/343254262.db2.gz AFCYUIDHIYAEDF-MRVPVSSYSA-N 1 2 170.281 1.337 10 30 ADEELO C[C@H]1CC[N@@H+]([C@@H](C)C#N)C1 43522054 343254370 /nfs/dbraw/zinc/25/43/70/343254370.db2.gz MTNWBZORNZKSQO-YUMQZZPRSA-N 1 2 138.214 1.240 10 30 ADEELO C[C@H]1CC[N@H+]([C@@H](C)C#N)C1 43522054 343254372 /nfs/dbraw/zinc/25/43/72/343254372.db2.gz MTNWBZORNZKSQO-YUMQZZPRSA-N 1 2 138.214 1.240 10 30 ADEELO C[C@H](C#N)[N@H+](C)C1CCOCC1 43522000 343254385 /nfs/dbraw/zinc/25/43/85/343254385.db2.gz RKHYCLOHPIKSML-MRVPVSSYSA-N 1 2 168.240 1.009 10 30 ADEELO C[C@H](C#N)[N@@H+](C)C1CCOCC1 43522000 343254386 /nfs/dbraw/zinc/25/43/86/343254386.db2.gz RKHYCLOHPIKSML-MRVPVSSYSA-N 1 2 168.240 1.009 10 30 ADEELO C[C@@H](C#N)[N@@H+]1CCC[C@H]1C 43522022 343254439 /nfs/dbraw/zinc/25/44/39/343254439.db2.gz GCRZSCIYIXDRRV-SFYZADRCSA-N 1 2 138.214 1.383 10 30 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CC[C@H](C#N)[N@@H+]1CCCC[C@@H]1CO 43556453 343255350 /nfs/dbraw/zinc/25/53/50/343255350.db2.gz CTSDXDQZRHIWHU-NXEZZACHSA-N 1 2 182.267 1.135 10 30 ADEELO CC[C@H](C#N)[N@H+]1CCCC[C@@H]1CO 43556453 343255353 /nfs/dbraw/zinc/25/53/53/343255353.db2.gz CTSDXDQZRHIWHU-NXEZZACHSA-N 1 2 182.267 1.135 10 30 ADEELO CC[C@@H](C#N)[N@@H+]1CCCC[C@@H]1CO 43556451 343255391 /nfs/dbraw/zinc/25/53/91/343255391.db2.gz CTSDXDQZRHIWHU-VHSXEESVSA-N 1 2 182.267 1.135 10 30 ADEELO CC[C@@H](C#N)[N@H+]1CCCC[C@@H]1CO 43556451 343255394 /nfs/dbraw/zinc/25/53/94/343255394.db2.gz CTSDXDQZRHIWHU-VHSXEESVSA-N 1 2 182.267 1.135 10 30 ADEELO CC[C@@H](C#N)n1cc[nH+]c1 43556864 343255463 /nfs/dbraw/zinc/25/54/63/343255463.db2.gz VPPCFGAFWOIHOI-ZETCQYMHSA-N 1 2 135.170 1.358 10 30 ADEELO CC[C@H](C#N)n1cc[nH+]c1 43556865 343255569 /nfs/dbraw/zinc/25/55/69/343255569.db2.gz VPPCFGAFWOIHOI-SSDOTTSWSA-N 1 2 135.170 1.358 10 30 ADEELO Cc1[nH+]c2ccccc2n1CC=O 43803624 343259909 /nfs/dbraw/zinc/25/99/09/343259909.db2.gz 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182.267 1.182 10 30 ADEELO CC(C)[NH2+][C@H](C#N)C1CCOCC1 52178702 343301901 /nfs/dbraw/zinc/30/19/01/343301901.db2.gz IRHJAQINBGZNOQ-SNVBAGLBSA-N 1 2 182.267 1.303 10 30 ADEELO C[C@H](C#N)[NH2+]C1CCC1 52209346 343302261 /nfs/dbraw/zinc/30/22/61/343302261.db2.gz FXSVRLFRQYFRPR-ZCFIWIBFSA-N 1 2 124.187 1.041 10 30 ADEELO CC[C@H](C#N)[NH2+]C1CCC1 52209341 343302422 /nfs/dbraw/zinc/30/24/22/343302422.db2.gz GXAXQLMHSOSPBS-SSDOTTSWSA-N 1 2 138.214 1.431 10 30 ADEELO CCc1ccccc1N/C(N)=[NH+]/O 52833270 343309023 /nfs/dbraw/zinc/30/90/23/343309023.db2.gz RDMANFSSNMDBIV-UHFFFAOYSA-N 1 2 179.223 1.365 10 30 ADEELO Cc1ccc(N/C(N)=[NH+]/O)c(C)c1 52833224 343309043 /nfs/dbraw/zinc/30/90/43/343309043.db2.gz HRNJTFNYYCKAQP-UHFFFAOYSA-N 1 2 179.223 1.419 10 30 ADEELO CCc1cccc(N/C(N)=[NH+]/O)c1 52833291 343309086 /nfs/dbraw/zinc/30/90/86/343309086.db2.gz RSRRJVMNJZMOFC-UHFFFAOYSA-N 1 2 179.223 1.365 10 30 ADEELO Cc1ccc(N/C(N)=[NH+]/O)cc1C 52833321 343309097 /nfs/dbraw/zinc/30/90/97/343309097.db2.gz 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/nfs/dbraw/zinc/91/93/92/343919392.db2.gz SQEYMCPXHJCIGA-IUCAKERBSA-N 1 2 182.267 1.446 10 30 ADEELO CC(C)[NH2+]C1(C#N)C[C@@H](C)O[C@H](C)C1 133467626 343919434 /nfs/dbraw/zinc/91/94/34/343919434.db2.gz YCUPHLHDGMJXQG-NXEZZACHSA-N 1 2 196.294 1.834 10 30 ADEELO CC(C)[NH2+]C1(C#N)C[C@H](C)O[C@@H](C)C1 133467385 343919457 /nfs/dbraw/zinc/91/94/57/343919457.db2.gz YCUPHLHDGMJXQG-UWVGGRQHSA-N 1 2 196.294 1.834 10 30 ADEELO CCC[NH2+]C1(C#N)C[C@@H](C)O[C@H](C)C1 133466785 343919470 /nfs/dbraw/zinc/91/94/70/343919470.db2.gz DGLVQMFEARHEEX-NXEZZACHSA-N 1 2 196.294 1.836 10 30 ADEELO C[C@@H]1CC(C#N)([NH+](C)C)C[C@@H](C)O1 133615358 343923316 /nfs/dbraw/zinc/92/33/16/343923316.db2.gz ARUKOKDHRCMDSO-RKDXNWHRSA-N 1 2 182.267 1.398 10 30 ADEELO Cc1cc(OC[C@H]([NH3+])C#N)ccc1F 133730019 343925716 /nfs/dbraw/zinc/92/57/16/343925716.db2.gz ZTNSDRRRMGOBFR-MRVPVSSYSA-N 1 2 194.209 1.364 10 30 ADEELO C=C[C@H](C)[N@@H+]1CCCC(=O)C1 134206556 343936557 /nfs/dbraw/zinc/93/65/57/343936557.db2.gz 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573209260 /nfs/dbraw/zinc/20/92/60/573209260.db2.gz FIVRVEFLDTYAMU-LLVKDONJSA-N 1 2 188.230 1.283 10 30 ADEELO CC[C@H](C#N)[C@@H]([NH2+]C)c1ccccn1 259376396 573209276 /nfs/dbraw/zinc/20/92/76/573209276.db2.gz VMPLLYBPWKVYHW-MWLCHTKSSA-N 1 2 189.262 1.892 10 30 ADEELO CC[C@@H](C#N)[C@@H]([NH2+]C)c1ccccn1 259376392 573212585 /nfs/dbraw/zinc/21/25/85/573212585.db2.gz VMPLLYBPWKVYHW-GXSJLCMTSA-N 1 2 189.262 1.892 10 30 ADEELO CC[C@H](C#N)[C@H]([NH2+]C)c1ccccn1 259376394 573212990 /nfs/dbraw/zinc/21/29/90/573212990.db2.gz VMPLLYBPWKVYHW-KOLCDFICSA-N 1 2 189.262 1.892 10 30 ADEELO C#CCN(C)c1[nH+]cccc1[C@H](C)O 235539193 573213101 /nfs/dbraw/zinc/21/31/01/573213101.db2.gz ADZUEBUFKDSXLG-VIFPVBQESA-N 1 2 190.246 1.204 10 30 ADEELO C[NH2+][C@]1(C#N)CC[C@@H](C)[C@@H](C)C1 82838010 573224869 /nfs/dbraw/zinc/22/48/69/573224869.db2.gz ZPTBEBMBIBXWPE-KXUCPTDWSA-N 1 2 166.268 1.924 10 30 ADEELO CC(C)(C)OC[N@@H+]1CCCC[C@H]1C=O 308520221 573225153 /nfs/dbraw/zinc/22/51/53/573225153.db2.gz XIRDYFGHWQYJFE-JTQLQIEISA-N 1 2 199.294 1.812 10 30 ADEELO CC(C)(C)OC[N@H+]1CCCC[C@H]1C=O 308520221 573225157 /nfs/dbraw/zinc/22/51/57/573225157.db2.gz XIRDYFGHWQYJFE-JTQLQIEISA-N 1 2 199.294 1.812 10 30 ADEELO CC[C@@H](C#N)[N@H+](C)CCCC(=O)OC 50065074 573225263 /nfs/dbraw/zinc/22/52/63/573225263.db2.gz DOFBCRWRTJGNQH-VIFPVBQESA-N 1 2 198.266 1.174 10 30 ADEELO CC[C@@H](C#N)[N@@H+](C)CCCC(=O)OC 50065074 573225267 /nfs/dbraw/zinc/22/52/67/573225267.db2.gz DOFBCRWRTJGNQH-VIFPVBQESA-N 1 2 198.266 1.174 10 30 ADEELO C=CC[NH2+][C@@H](C(=O)OC)[C@@H](C)C(C)C 308520062 573225545 /nfs/dbraw/zinc/22/55/45/573225545.db2.gz RJIBBGVHDYXHNH-VHSXEESVSA-N 1 2 199.294 1.596 10 30 ADEELO CC(C)(C)OC[N@@H+]1CCCC[C@@H]1C=O 308520222 573225847 /nfs/dbraw/zinc/22/58/47/573225847.db2.gz XIRDYFGHWQYJFE-SNVBAGLBSA-N 1 2 199.294 1.812 10 30 ADEELO CC(C)(C)OC[N@H+]1CCCC[C@@H]1C=O 308520222 573225851 /nfs/dbraw/zinc/22/58/51/573225851.db2.gz XIRDYFGHWQYJFE-SNVBAGLBSA-N 1 2 199.294 1.812 10 30 ADEELO C[NH2+][C@]1(C#N)CC[C@H](C)[C@@H](C)C1 82838011 573226014 /nfs/dbraw/zinc/22/60/14/573226014.db2.gz ZPTBEBMBIBXWPE-LPEHRKFASA-N 1 2 166.268 1.924 10 30 ADEELO N#C[C@H]([NH3+])Cc1cccc2c1COC2 259387157 573230208 /nfs/dbraw/zinc/23/02/08/573230208.db2.gz AENNDSSCFSNDAZ-SNVBAGLBSA-N 1 2 188.230 1.110 10 30 ADEELO C[C@H]1C[C@@H](/C(N)=[NH+]/O)CC[C@H]1C 82841812 573230490 /nfs/dbraw/zinc/23/04/90/573230490.db2.gz GAWKTPKKULTRHZ-CSMHCCOUSA-N 1 2 170.256 1.805 10 30 ADEELO C=C(C)C(=O)C(C)(C)[NH+]1CCOCC1 86023905 573237460 /nfs/dbraw/zinc/23/74/60/573237460.db2.gz BDPHORYKKFBVNM-UHFFFAOYSA-N 1 2 197.278 1.242 10 30 ADEELO C[NH2+][C@]1(C#N)CCC[C@H](C)[C@H]1C 82860143 573239357 /nfs/dbraw/zinc/23/93/57/573239357.db2.gz FHAZMEPQTVFZEC-AEJSXWLSSA-N 1 2 166.268 1.924 10 30 ADEELO C[NH2+][C@]1(C#N)CC[C@@H](C)C[C@H]1C 82860146 573239392 /nfs/dbraw/zinc/23/93/92/573239392.db2.gz QIVKIGGSKRLLTP-BBBLOLIVSA-N 1 2 166.268 1.924 10 30 ADEELO CC[C@H]1C[C@@]2(C#N)CC[NH+]=C2N1 238314644 573239441 /nfs/dbraw/zinc/23/94/41/573239441.db2.gz MGSCDHHWQIIYQF-IONNQARKSA-N 1 2 163.224 1.070 10 30 ADEELO CC(C)(C)CCCOC[C@@H]([NH3+])C#N 308322238 573247834 /nfs/dbraw/zinc/24/78/34/573247834.db2.gz CDWLDLREVOXAJZ-VIFPVBQESA-N 1 2 184.283 1.680 10 30 ADEELO CC[C@H](C#N)[C@H]([NH3+])c1ccccn1 259390448 573247351 /nfs/dbraw/zinc/24/73/51/573247351.db2.gz LKOFYXHNXLGMIQ-SCZZXKLOSA-N 1 2 175.235 1.631 10 30 ADEELO CC(C)[N@H+](CCC#N)[C@H]1CCCC1=O 50153534 573247387 /nfs/dbraw/zinc/24/73/87/573247387.db2.gz VYHWXGMIVDZZNU-JTQLQIEISA-N 1 2 194.278 1.732 10 30 ADEELO CC(C)[N@@H+](CCC#N)[C@H]1CCCC1=O 50153534 573247393 /nfs/dbraw/zinc/24/73/93/573247393.db2.gz VYHWXGMIVDZZNU-JTQLQIEISA-N 1 2 194.278 1.732 10 30 ADEELO CC[N@H+](C[C@H](C)C#N)[C@@H]1CCCC1=O 50153193 573247439 /nfs/dbraw/zinc/24/74/39/573247439.db2.gz NFNWVVGGTNPJKZ-NXEZZACHSA-N 1 2 194.278 1.590 10 30 ADEELO CC[N@@H+](C[C@H](C)C#N)[C@@H]1CCCC1=O 50153193 573247444 /nfs/dbraw/zinc/24/74/44/573247444.db2.gz NFNWVVGGTNPJKZ-NXEZZACHSA-N 1 2 194.278 1.590 10 30 ADEELO O=CC[N@H+](Cc1ccsc1)C1CC1 50147282 573247467 /nfs/dbraw/zinc/24/74/67/573247467.db2.gz BDWZCXZJJCNRTA-UHFFFAOYSA-N 1 2 195.287 1.911 10 30 ADEELO O=CC[N@@H+](Cc1ccsc1)C1CC1 50147282 573247474 /nfs/dbraw/zinc/24/74/74/573247474.db2.gz BDWZCXZJJCNRTA-UHFFFAOYSA-N 1 2 195.287 1.911 10 30 ADEELO CC[N@H+](CCC#N)[C@H]1CCCCC1=O 50148532 573247634 /nfs/dbraw/zinc/24/76/34/573247634.db2.gz FRIFXNYLWGRWHR-JTQLQIEISA-N 1 2 194.278 1.734 10 30 ADEELO CC[N@@H+](CCC#N)[C@H]1CCCCC1=O 50148532 573247639 /nfs/dbraw/zinc/24/76/39/573247639.db2.gz FRIFXNYLWGRWHR-JTQLQIEISA-N 1 2 194.278 1.734 10 30 ADEELO C=CC[C@H](C)[C@@H](CC)[NH2+]N 715751611 573271105 /nfs/dbraw/zinc/27/11/05/573271105.db2.gz ZNWJQBRUHNZPFR-JGVFFNPUSA-N 1 2 142.246 1.441 10 30 ADEELO C#CCN(Cc1[nH]cc[nH+]1)C1CC1 308339322 573271175 /nfs/dbraw/zinc/27/11/75/573271175.db2.gz PXAJCZRXFUKNLY-UHFFFAOYSA-N 1 2 175.235 1.007 10 30 ADEELO COc1cc(O)c([C@H](C)[NH3+])cc1C#N 257986941 573271277 /nfs/dbraw/zinc/27/12/77/573271277.db2.gz FDFTYAUHEDWYKY-LURJTMIESA-N 1 2 192.218 1.292 10 30 ADEELO C=CC[C@H](C)[C@@H](CC1CC1)[NH2+]N 715751179 573271430 /nfs/dbraw/zinc/27/14/30/573271430.db2.gz YCSYKKINWGOUFN-WCBMZHEXSA-N 1 2 168.284 1.831 10 30 ADEELO C=CC[C@H](C)[C@H](NN)c1c[nH+]cn1C 715754055 573271518 /nfs/dbraw/zinc/27/15/18/573271518.db2.gz DKRNBLFRGMGHSB-WPRPVWTQSA-N 1 2 194.282 1.137 10 30 ADEELO C=CC[C@@H](C)[C@H](NN)c1c[nH+]cn1C 715754040 573274113 /nfs/dbraw/zinc/27/41/13/573274113.db2.gz DKRNBLFRGMGHSB-SCZZXKLOSA-N 1 2 194.282 1.137 10 30 ADEELO C=CC[C@@H](C)[C@H](CC)[NH2+]N 715751613 573274135 /nfs/dbraw/zinc/27/41/35/573274135.db2.gz ZNWJQBRUHNZPFR-SFYZADRCSA-N 1 2 142.246 1.441 10 30 ADEELO C=C(CC)C[NH2+][C@@H](CC)C(=O)OCC 313487550 573273674 /nfs/dbraw/zinc/27/36/74/573273674.db2.gz FHXDKEBIQUBDLV-JTQLQIEISA-N 1 2 199.294 1.884 10 30 ADEELO C=CC[C@@H](C)[C@H](CC1CC1)[NH2+]N 715751175 573273995 /nfs/dbraw/zinc/27/39/95/573273995.db2.gz YCSYKKINWGOUFN-SCZZXKLOSA-N 1 2 168.284 1.831 10 30 ADEELO COc1cc(O)c([C@@H](C)[NH3+])cc1C#N 257986942 573274212 /nfs/dbraw/zinc/27/42/12/573274212.db2.gz FDFTYAUHEDWYKY-ZCFIWIBFSA-N 1 2 192.218 1.292 10 30 ADEELO N#CC1(Nc2ccccc2F)C[NH2+]C1 86161324 573276456 /nfs/dbraw/zinc/27/64/56/573276456.db2.gz YDGFHYNBPZGPOZ-UHFFFAOYSA-N 1 2 191.209 1.103 10 30 ADEELO C=CC[C@H](C)[C@@H]([NH2+]N)[C@@H]1CCCOC1 715756447 573276795 /nfs/dbraw/zinc/27/67/95/573276795.db2.gz IVEWNFZIHAWUGI-HBNTYKKESA-N 1 2 198.310 1.457 10 30 ADEELO C=CC[C@H](C)[C@H]([NH2+]N)[C@@H]1CCO[C@H]1C 715756389 573276815 /nfs/dbraw/zinc/27/68/15/573276815.db2.gz ITDVDMBRYVOCAE-MMWGEVLESA-N 1 2 198.310 1.456 10 30 ADEELO N#CC1(Nc2cccc(F)c2)C[NH2+]C1 86161316 573276954 /nfs/dbraw/zinc/27/69/54/573276954.db2.gz HJZPDJMNKZKPDL-UHFFFAOYSA-N 1 2 191.209 1.103 10 30 ADEELO C=CC[C@H](C)[C@H]([NH2+]N)[C@@H]1CCO[C@@H]1C 715756414 573276964 /nfs/dbraw/zinc/27/69/64/573276964.db2.gz ITDVDMBRYVOCAE-ZDCRXTMVSA-N 1 2 198.310 1.456 10 30 ADEELO N#Cc1ccc2[nH+]c[nH]c2c1N 306894797 573294433 /nfs/dbraw/zinc/29/44/33/573294433.db2.gz LKXIZKNJCUHCAH-UHFFFAOYSA-N 1 2 158.164 1.017 10 30 ADEELO N#Cc1ccc2[nH]c[nH+]c2c1N 306894797 573294437 /nfs/dbraw/zinc/29/44/37/573294437.db2.gz LKXIZKNJCUHCAH-UHFFFAOYSA-N 1 2 158.164 1.017 10 30 ADEELO C[N@H+]1C=C2CC(=O)C(=O)C=C2CC1 238339274 573303516 /nfs/dbraw/zinc/30/35/16/573303516.db2.gz BWLQVKNLWAHNAN-UHFFFAOYSA-N 1 2 177.203 1.157 10 30 ADEELO C[N@@H+]1C=C2CC(=O)C(=O)C=C2CC1 238339274 573303523 /nfs/dbraw/zinc/30/35/23/573303523.db2.gz BWLQVKNLWAHNAN-UHFFFAOYSA-N 1 2 177.203 1.157 10 30 ADEELO CCCc1c[nH]c(CCC#N)[nH+]1 259079410 573313430 /nfs/dbraw/zinc/31/34/30/573313430.db2.gz LQHVITBYVPFPQD-UHFFFAOYSA-N 1 2 163.224 1.818 10 30 ADEELO COCCCC[C@@]1(C#N)CCCC[NH2+]1 308552615 573325030 /nfs/dbraw/zinc/32/50/30/573325030.db2.gz SOKPNIAMFSGELD-LLVKDONJSA-N 1 2 196.294 1.839 10 30 ADEELO CN[C@@H](C#N)C[N@@H+]1CCC[C@@H](C)[C@@H]1C 224727139 573326215 /nfs/dbraw/zinc/32/62/15/573326215.db2.gz VZPWLBBRSYCXJY-VWYCJHECSA-N 1 2 195.310 1.218 10 30 ADEELO CN[C@@H](C#N)C[N@H+]1CCC[C@@H](C)[C@@H]1C 224727139 573326221 /nfs/dbraw/zinc/32/62/21/573326221.db2.gz VZPWLBBRSYCXJY-VWYCJHECSA-N 1 2 195.310 1.218 10 30 ADEELO C[C@@]1(F)CCC[N@H+](CC=O)C1 258003133 573329203 /nfs/dbraw/zinc/32/92/03/573329203.db2.gz GNJWOBWCYMAXOP-MRVPVSSYSA-N 1 2 159.204 1.009 10 30 ADEELO C[C@@]1(F)CCC[N@@H+](CC=O)C1 258003133 573329208 /nfs/dbraw/zinc/32/92/08/573329208.db2.gz GNJWOBWCYMAXOP-MRVPVSSYSA-N 1 2 159.204 1.009 10 30 ADEELO C[C@]1(F)CCC[N@H+](CC=O)C1 258003136 573329346 /nfs/dbraw/zinc/32/93/46/573329346.db2.gz GNJWOBWCYMAXOP-QMMMGPOBSA-N 1 2 159.204 1.009 10 30 ADEELO C[C@]1(F)CCC[N@@H+](CC=O)C1 258003136 573329351 /nfs/dbraw/zinc/32/93/51/573329351.db2.gz GNJWOBWCYMAXOP-QMMMGPOBSA-N 1 2 159.204 1.009 10 30 ADEELO C#C[C@@H]([NH2+]CCC)c1ncc(C)cn1 132721355 573329414 /nfs/dbraw/zinc/32/94/14/573329414.db2.gz MOLVXDFDTGWNSZ-SNVBAGLBSA-N 1 2 189.262 1.459 10 30 ADEELO CCn1c[nH+]cc1[C@H]1OCC[C@@H]1C#N 86245088 573331832 /nfs/dbraw/zinc/33/18/32/573331832.db2.gz GLCNJZOPTMUZNZ-SCZZXKLOSA-N 1 2 191.234 1.504 10 30 ADEELO Cn1c[nH+]cc1[C@H]1OCCC[C@@H]1C#N 86245228 573331960 /nfs/dbraw/zinc/33/19/60/573331960.db2.gz LNLPXNSOGXEQIO-SCZZXKLOSA-N 1 2 191.234 1.411 10 30 ADEELO C[C@H](O)CCC[C@]1(C#N)CCCC[NH2+]1 308560747 573334618 /nfs/dbraw/zinc/33/46/18/573334618.db2.gz FBLWFTHKDQFNBG-QWRGUYRKSA-N 1 2 196.294 1.573 10 30 ADEELO CC[C@@H](C#N)C[N@H+](C)Cc1ccc[nH]1 259086022 573334693 /nfs/dbraw/zinc/33/46/93/573334693.db2.gz VOIOFNVLJMUKDM-JTQLQIEISA-N 1 2 191.278 1.996 10 30 ADEELO CC[C@@H](C#N)C[N@@H+](C)Cc1ccc[nH]1 259086022 573334695 /nfs/dbraw/zinc/33/46/95/573334695.db2.gz VOIOFNVLJMUKDM-JTQLQIEISA-N 1 2 191.278 1.996 10 30 ADEELO Cn1c[nH+]cc1[C@@H]1OCCC[C@@H]1C#N 86245229 573334775 /nfs/dbraw/zinc/33/47/75/573334775.db2.gz LNLPXNSOGXEQIO-PSASIEDQSA-N 1 2 191.234 1.411 10 30 ADEELO C[C@@H](O)CCC[C@@]1(C#N)CCCC[NH2+]1 308560745 573337915 /nfs/dbraw/zinc/33/79/15/573337915.db2.gz FBLWFTHKDQFNBG-GHMZBOCLSA-N 1 2 196.294 1.573 10 30 ADEELO Cc1cc(C[C@@H]([NH3+])C#N)ccc1F 259090732 573338024 /nfs/dbraw/zinc/33/80/24/573338024.db2.gz PEJFJMMVQPBKAM-SECBINFHSA-N 1 2 178.210 1.528 10 30 ADEELO Cn1c[nH+]c(C2CCC2)c1CC#N 259608747 573338360 /nfs/dbraw/zinc/33/83/60/573338360.db2.gz GZPVKFPKOSZJAL-UHFFFAOYSA-N 1 2 175.235 1.754 10 30 ADEELO CCC[NH+]=Cc1c[nH]cn1 393515796 573347753 /nfs/dbraw/zinc/34/77/53/573347753.db2.gz XXPFIOZKZGANOE-YWEYNIOJSA-N 1 2 137.186 1.239 10 30 ADEELO C#Cc1ccc(N(C)C)[nH+]c1C 209786354 573347894 /nfs/dbraw/zinc/34/78/94/573347894.db2.gz GIOZAACZLSICSN-UHFFFAOYSA-N 1 2 160.220 1.437 10 30 ADEELO N#C[C@@H](C[NH2+]CCF)c1ccccc1 308557485 573348051 /nfs/dbraw/zinc/34/80/51/573348051.db2.gz TYWJZKJZXGESRX-NSHDSACASA-N 1 2 192.237 1.853 10 30 ADEELO CCC[N@H+](CC#N)C[C@@H](O)C(C)(C)C 308557776 573348103 /nfs/dbraw/zinc/34/81/03/573348103.db2.gz UDDNDCQIAMYOHN-SNVBAGLBSA-N 1 2 198.310 1.629 10 30 ADEELO CCC[N@@H+](CC#N)C[C@@H](O)C(C)(C)C 308557776 573348109 /nfs/dbraw/zinc/34/81/09/573348109.db2.gz UDDNDCQIAMYOHN-SNVBAGLBSA-N 1 2 198.310 1.629 10 30 ADEELO N#C[C@H](C[NH2+]CCF)c1ccccc1 308557484 573348573 /nfs/dbraw/zinc/34/85/73/573348573.db2.gz TYWJZKJZXGESRX-LLVKDONJSA-N 1 2 192.237 1.853 10 30 ADEELO CC[C@@H](C#N)[NH2+]C[C@@H](C)C1CC1 132869333 573357540 /nfs/dbraw/zinc/35/75/40/573357540.db2.gz QYCDZGYZZBHBMI-SCZZXKLOSA-N 1 2 166.268 1.924 10 30 ADEELO C=CC(C)(C)[NH2+][C@@H](C(=O)OC)C(C)C 214862093 573357610 /nfs/dbraw/zinc/35/76/10/573357610.db2.gz DYSWVHWQOXDVTO-SECBINFHSA-N 1 2 199.294 1.738 10 30 ADEELO CC[C@@H](C#N)[NH2+]C[C@H](C)C1CC1 132869724 573357787 /nfs/dbraw/zinc/35/77/87/573357787.db2.gz QYCDZGYZZBHBMI-WPRPVWTQSA-N 1 2 166.268 1.924 10 30 ADEELO C[NH+](C)[C@@H](S)c1ccncc1 259426042 573357997 /nfs/dbraw/zinc/35/79/97/573357997.db2.gz IFFSZEMLVWMZTK-QMMMGPOBSA-N 1 2 168.265 1.572 10 30 ADEELO C/C(=[NH+]\CCCO)c1ccccc1O 308368438 573366554 /nfs/dbraw/zinc/36/65/54/573366554.db2.gz NAOFGBLOFJTAHE-FMIVXFBMSA-N 1 2 193.246 1.584 10 30 ADEELO C[C@@H]1CC[C@H]([NH2+]CC#N)[C@@H]1C 83044614 573370825 /nfs/dbraw/zinc/37/08/25/573370825.db2.gz YHQMKKYQBJFMBK-HLTSFMKQSA-N 1 2 152.241 1.534 10 30 ADEELO N#CCC[N@H+](CC1CC1)C1COC1 308374321 573371542 /nfs/dbraw/zinc/37/15/42/573371542.db2.gz MNRJUANRIZAUBD-UHFFFAOYSA-N 1 2 180.251 1.011 10 30 ADEELO N#CCC[N@@H+](CC1CC1)C1COC1 308374321 573371550 /nfs/dbraw/zinc/37/15/50/573371550.db2.gz MNRJUANRIZAUBD-UHFFFAOYSA-N 1 2 180.251 1.011 10 30 ADEELO CC[C@@](C#N)([NH2+]C)C1CC1 83057479 573379446 /nfs/dbraw/zinc/37/94/46/573379446.db2.gz OBKOECPODURSBB-QMMMGPOBSA-N 1 2 138.214 1.288 10 30 ADEELO C#C[C@H](CCC)[NH2+]Cc1cocn1 308371149 573378967 /nfs/dbraw/zinc/37/89/67/573378967.db2.gz QGQCAIBMNHCJMB-SECBINFHSA-N 1 2 178.235 1.566 10 30 ADEELO CC[NH2+][C@@](C#N)(CC)C1CC1 83057481 573383956 /nfs/dbraw/zinc/38/39/56/573383956.db2.gz WBYHTJPCZBRRHW-SECBINFHSA-N 1 2 152.241 1.678 10 30 ADEELO CC[C@](C#N)([NH2+]C)C1CC1 83057477 573383982 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CVEYYAFPOCYXMT-NSHDSACASA-N 1 2 190.246 1.753 10 30 ADEELO C#CC[N@@H+]1CCC[C@H]1c1cc(C)on1 917020913 630787871 /nfs/dbraw/zinc/78/78/71/630787871.db2.gz CVEYYAFPOCYXMT-NSHDSACASA-N 1 2 190.246 1.753 10 30 ADEELO C#CC[N@H+]1CCC[C@@H]1c1cc(C)on1 917020912 630790512 /nfs/dbraw/zinc/79/05/12/630790512.db2.gz CVEYYAFPOCYXMT-LLVKDONJSA-N 1 2 190.246 1.753 10 30 ADEELO C#CC[N@@H+]1CCC[C@@H]1c1cc(C)on1 917020912 630790517 /nfs/dbraw/zinc/79/05/17/630790517.db2.gz CVEYYAFPOCYXMT-LLVKDONJSA-N 1 2 190.246 1.753 10 30 ADEELO C=CC[C@@H]([NH2+]C(C)C)C(=O)OC 238346871 630831741 /nfs/dbraw/zinc/83/17/41/630831741.db2.gz QZIXEGBLEVIEIW-MRVPVSSYSA-N 1 2 171.240 1.102 10 30 ADEELO C=CC[C@H]([NH2+]C(C)C)C(=O)OC 238799177 630832464 /nfs/dbraw/zinc/83/24/64/630832464.db2.gz QZIXEGBLEVIEIW-QMMMGPOBSA-N 1 2 171.240 1.102 10 30 ADEELO CC(C)(C#N)C[NH2+]Cc1ccoc1 164666285 630834163 /nfs/dbraw/zinc/83/41/63/630834163.db2.gz ZXFBSTXSEFBKPA-UHFFFAOYSA-N 1 2 178.235 1.919 10 30 ADEELO CC(C)(C#N)C[NH2+]Cc1cncnc1 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