smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)CCCN/C(N)=[NH+]/O 52834185 571677109 /nfs/dbraw/zinc/67/71/09/571677109.db2.gz HRDBXSOVVZMPKI-UHFFFAOYSA-N 1 0 195.244 -1.285 10 30 AAEERO N/C(NCCCS(N)(=O)=O)=[NH+]/O 52834149 571678303 /nfs/dbraw/zinc/67/83/03/571678303.db2.gz NUMUWJALCAAZNH-UHFFFAOYSA-N 1 0 196.232 -2.042 10 30 AAEERO CC[C@H](C/C(N)=N/O)[NH2+]CC(N)=O 70604554 571681351 /nfs/dbraw/zinc/68/13/51/571681351.db2.gz MXQBCOLJYKAGJV-RXMQYKEDSA-N 1 0 188.231 -1.024 10 30 AAEERO C[C@@H](C[NH2+]CC(N)=O)/C(N)=N/O 70604544 571681153 /nfs/dbraw/zinc/68/11/53/571681153.db2.gz YRELCELOLVBEAI-BYPYZUCNSA-N 1 0 174.204 -1.556 10 30 AAEERO C[C@@H](C/C(N)=N/O)[NH2+]CCC(N)=O 70605599 571681231 /nfs/dbraw/zinc/68/12/31/571681231.db2.gz DFHYNPLIXTYHSV-YFKPBYRVSA-N 1 0 188.231 -1.024 10 30 AAEERO C[C@H](C[NH2+]CCC(N)=O)/C(N)=N/O 70605598 571681383 /nfs/dbraw/zinc/68/13/83/571681383.db2.gz 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70605431 571681974 /nfs/dbraw/zinc/68/19/74/571681974.db2.gz RLXRRUAHIMSUQL-UHFFFAOYSA-N 1 0 188.231 -1.151 10 30 AAEERO CN(C)C(=O)C[NH2+]CC/C(N)=N/O 70605094 571682013 /nfs/dbraw/zinc/68/20/13/571682013.db2.gz GQFHZIOURAWHPK-UHFFFAOYSA-N 1 0 188.231 -1.199 10 30 AAEERO C[C@@H](C/C(N)=N/O)[NH2+]CC(N)=O 70604546 571682880 /nfs/dbraw/zinc/68/28/80/571682880.db2.gz VMFNAZZURSKQEW-BYPYZUCNSA-N 1 0 174.204 -1.414 10 30 AAEERO NC(=O)C[NH2+]CCC/C(N)=N/O 70604559 571682236 /nfs/dbraw/zinc/68/22/36/571682236.db2.gz LLXOKASSKPHUEF-UHFFFAOYSA-N 1 0 174.204 -1.412 10 30 AAEERO CNC(=O)C[NH2+]C[C@H](C)/C(N)=N/O 70605082 571682280 /nfs/dbraw/zinc/68/22/80/571682280.db2.gz CTWWTKKILJEZSN-YFKPBYRVSA-N 1 0 188.231 -1.296 10 30 AAEERO NC(=O)CC[NH2+]C/C(N)=N/O 70605602 571682339 /nfs/dbraw/zinc/68/23/39/571682339.db2.gz FKQNJVVJLVTCNQ-UHFFFAOYSA-N 1 0 160.177 -1.802 10 30 AAEERO C[C@@H](C[NH2+]CCC(N)=O)/C(N)=N/O 70605597 571682465 /nfs/dbraw/zinc/68/24/65/571682465.db2.gz MXXROANPKWRASI-YFKPBYRVSA-N 1 0 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10 30 AAEERO C#CCCNC(=O)CNC(=O)C[NH3+] 69791314 572144467 /nfs/dbraw/zinc/14/44/67/572144467.db2.gz LHPWAEUINSYRCQ-UHFFFAOYSA-N 1 0 183.211 -1.799 10 30 AAEERO C[NH2+]CCN(C)CC(=O)NCC#N 69802146 572146211 /nfs/dbraw/zinc/14/62/11/572146211.db2.gz UZYCPDADCDSTMQ-UHFFFAOYSA-N 1 0 184.243 -1.223 10 30 AAEERO C#CCNC(=O)CN(C)CC[NH2+]C 69802125 572147064 /nfs/dbraw/zinc/14/70/64/572147064.db2.gz OOAMMQKONRAQDC-UHFFFAOYSA-N 1 0 183.255 -1.113 10 30 AAEERO N#CCCNC(=O)CNC(=O)C[NH3+] 37481929 572157699 /nfs/dbraw/zinc/15/76/99/572157699.db2.gz SDAFOFHKIHACPH-UHFFFAOYSA-N 1 0 184.199 -1.909 10 30 AAEERO C[C@@H](O)CC[NH2+]CC(=O)NCC#N 82995837 572166860 /nfs/dbraw/zinc/16/68/60/572166860.db2.gz PBXGKOKJFOQQSJ-SSDOTTSWSA-N 1 0 185.227 -1.013 10 30 AAEERO C[C@H](O)CC[NH2+]CC(=O)NCC#N 82995835 572167943 /nfs/dbraw/zinc/16/79/43/572167943.db2.gz PBXGKOKJFOQQSJ-ZETCQYMHSA-N 1 0 185.227 -1.013 10 30 AAEERO COCCN(CCOC)C(N)=[NH+]N 82955254 572183349 /nfs/dbraw/zinc/18/33/49/572183349.db2.gz 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/nfs/dbraw/zinc/18/55/93/572185593.db2.gz VWMCPRSJVIIBPJ-UHFFFAOYSA-N 1 0 171.248 -1.141 10 30 AAEERO C[NH+](C)CCNC/C(N)=N/O 70202700 572194654 /nfs/dbraw/zinc/19/46/54/572194654.db2.gz PPEKOIGXCYDBIP-UHFFFAOYSA-N 1 0 160.221 -1.116 10 30 AAEERO N#CCC(=O)NC[NH3+] 112994235 572197877 /nfs/dbraw/zinc/19/78/77/572197877.db2.gz KLBXLCAYXHBUFJ-UHFFFAOYSA-N 1 0 113.120 -1.068 10 30 AAEERO [NH3+]CC(=O)N(O)CC#Cc1cc[nH]n1 78221105 572199456 /nfs/dbraw/zinc/19/94/56/572199456.db2.gz CGNIACQPBKTKCZ-UHFFFAOYSA-N 1 0 194.194 -1.062 10 30 AAEERO C[C@H](CO)C[NH2+]C/C(N)=N/O 83387204 572208452 /nfs/dbraw/zinc/20/84/52/572208452.db2.gz ROEBHMMEEBKBLB-YFKPBYRVSA-N 1 0 161.205 -1.049 10 30 AAEERO C#CC[NH2+]CCS(=O)(=O)CCO 140318982 572203952 /nfs/dbraw/zinc/20/39/52/572203952.db2.gz LVGCISCFOHWOKT-UHFFFAOYSA-N 1 0 191.252 -1.384 10 30 AAEERO C[C@@H](CO)C[NH2+]CC(=O)NCC#N 83386330 572206778 /nfs/dbraw/zinc/20/67/78/572206778.db2.gz DWEVREXASJWELE-SSDOTTSWSA-N 1 0 185.227 -1.156 10 30 AAEERO C[C@H](CO)C[NH2+]CC(=O)NCC#N 83386329 572206976 /nfs/dbraw/zinc/20/69/76/572206976.db2.gz DWEVREXASJWELE-ZETCQYMHSA-N 1 0 185.227 -1.156 10 30 AAEERO C[C@@H](CO)C[NH2+]C/C(N)=N/O 83387205 572207185 /nfs/dbraw/zinc/20/71/85/572207185.db2.gz ROEBHMMEEBKBLB-RXMQYKEDSA-N 1 0 161.205 -1.049 10 30 AAEERO C#CC[NH2+]CC(=O)NCC#N 20033363 572209150 /nfs/dbraw/zinc/20/91/50/572209150.db2.gz RVDVIHHTWDGEJS-UHFFFAOYSA-N 1 0 151.169 -1.151 10 30 AAEERO [NH3+]C[C@@H](O)C1=CC(=O)C(=O)C=C1 36448056 572212041 /nfs/dbraw/zinc/21/20/41/572212041.db2.gz WCHGCMBSJBGAKH-MRVPVSSYSA-N 1 0 167.164 -1.060 10 30 AAEERO NC(=[NH2+])N[C@@H]1CO[C@@H](O)[C@H]1O 36458761 572212044 /nfs/dbraw/zinc/21/20/44/572212044.db2.gz WRNAJHNCBUTDEN-FLRLBIABSA-N 1 0 161.161 -2.662 10 30 AAEERO [NH3+]C[C@H](O)C1=CC(=O)C(=O)C=C1 36448057 572212316 /nfs/dbraw/zinc/21/23/16/572212316.db2.gz WCHGCMBSJBGAKH-QMMMGPOBSA-N 1 0 167.164 -1.060 10 30 in-vitro AAEERO C=C[C@@H](C)[NH2+]C[C@@H](N)C(N)=O 235202370 572227588 /nfs/dbraw/zinc/22/75/88/572227588.db2.gz ZHARAEDRVBWMOG-PHDIDXHHSA-N 1 0 157.217 -1.037 10 30 AAEERO C=C[C@@H](C)[NH2+]C[C@H](N)C(N)=O 235228381 572232533 /nfs/dbraw/zinc/23/25/33/572232533.db2.gz ZHARAEDRVBWMOG-RITPCOANSA-N 1 0 157.217 -1.037 10 30 AAEERO CN[NH+]=C(N)N1CCOCC1 205638451 572329262 /nfs/dbraw/zinc/32/92/62/572329262.db2.gz CGGIEKMAJXLDAM-UHFFFAOYSA-N 1 0 158.205 -1.232 10 30 AAEERO Cn1cnc(C#CCNC(=O)C[NH3+])c1 307061715 572329455 /nfs/dbraw/zinc/32/94/55/572329455.db2.gz LIWWGDQMRNURIY-UHFFFAOYSA-N 1 0 192.222 -1.154 10 30 AAEERO C=C[C@@H]1[NH2+]C[C@H](O)[C@@H](O)[C@H]1O 307129241 572355365 /nfs/dbraw/zinc/35/53/65/572355365.db2.gz XUWJGWVDBHLQOD-ZTYPAOSTSA-N 1 0 159.185 -1.773 10 30 AAEERO N#CCCNC(=O)CN1CC([NH3+])C1 83635847 572354973 /nfs/dbraw/zinc/35/49/73/572354973.db2.gz KPRNFPBFPZUUDE-UHFFFAOYSA-N 1 0 182.227 -1.341 10 30 AAEERO N#CCNC(=O)CSC(N)=[NH+]N 83589663 572354989 /nfs/dbraw/zinc/35/49/89/572354989.db2.gz IBAKXYJADXFGOF-UHFFFAOYSA-N 1 0 187.228 -1.452 10 30 AAEERO COC[C@@H](O)CSC(N)=[NH+]N 83590115 572355184 /nfs/dbraw/zinc/35/51/84/572355184.db2.gz CKKAHECTABUDIY-SCSAIBSYSA-N 1 0 179.245 -1.085 10 30 AAEERO [NH3+][C@H](CC=O)[C@H](O)[C@@H](O)CO 238650226 572355972 /nfs/dbraw/zinc/35/59/72/572355972.db2.gz OOPGJQLONRQSOE-SRQIZXRXSA-N 1 0 163.173 -2.383 10 30 AAEERO COC[C@H](O)CSC(N)=[NH+]N 83590113 572355997 /nfs/dbraw/zinc/35/59/97/572355997.db2.gz CKKAHECTABUDIY-BYPYZUCNSA-N 1 0 179.245 -1.085 10 30 AAEERO C#CCNC(=O)CSC(N)=[NH+]N 83590140 572356783 /nfs/dbraw/zinc/35/67/83/572356783.db2.gz AJNOCRZALFLNEK-UHFFFAOYSA-N 1 0 186.240 -1.343 10 30 AAEERO [NH3+][C@@H](CC=O)[C@@H](O)[C@@H](O)CO 238664443 572357853 /nfs/dbraw/zinc/35/78/53/572357853.db2.gz OOPGJQLONRQSOE-HCWXCVPCSA-N 1 0 163.173 -2.383 10 30 AAEERO N[NH+]=C(N)SCCOCCO 83590370 572358583 /nfs/dbraw/zinc/35/85/83/572358583.db2.gz CUBBDWYDQWWLKU-UHFFFAOYSA-N 1 0 179.245 -1.083 10 30 AAEERO CC[C@@H](NC(N)=[NH+]N)C(=O)OC 308002472 572375529 /nfs/dbraw/zinc/37/55/29/572375529.db2.gz 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83695749 572382333 /nfs/dbraw/zinc/38/23/33/572382333.db2.gz JDJWSMYUQJIWHH-YFKPBYRVSA-N 1 0 191.231 -1.688 10 30 AAEERO C#CC[N@@H+]1C[C@@H](O)[C@H](O)[C@@H](CO)C1 307100169 572380840 /nfs/dbraw/zinc/38/08/40/572380840.db2.gz XNXJJKWOWSURNO-IWSPIJDZSA-N 1 0 185.223 -1.735 10 30 AAEERO N/C(CCC[NH2+]C(CO)CO)=N/O 83695770 572380954 /nfs/dbraw/zinc/38/09/54/572380954.db2.gz BYVYHPTWALYVGU-UHFFFAOYSA-N 1 0 191.231 -1.544 10 30 AAEERO C[C@H](C[NH2+]C(CO)CO)/C(N)=N/O 83695752 572381192 /nfs/dbraw/zinc/38/11/92/572381192.db2.gz JDJWSMYUQJIWHH-RXMQYKEDSA-N 1 0 191.231 -1.688 10 30 AAEERO N/C(CC[NH2+]C(CO)CO)=N/O 83695781 572382806 /nfs/dbraw/zinc/38/28/06/572382806.db2.gz QLSIUGGRNPAGEK-UHFFFAOYSA-N 1 0 177.204 -1.934 10 30 AAEERO C[C@H](C/C(N)=N/O)[NH2+]C(CO)CO 83695767 572382953 /nfs/dbraw/zinc/38/29/53/572382953.db2.gz QXXDUAVALDWYOR-RXMQYKEDSA-N 1 0 191.231 -1.546 10 30 AAEERO C=C[C@@H]1[NH2+]C[C@H](O)[C@H](O)[C@H]1O 307129239 572383063 /nfs/dbraw/zinc/38/30/63/572383063.db2.gz 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[NH3+]C[C@](O)([C@H](O)C=O)[C@@H](O)CO 238805268 572438954 /nfs/dbraw/zinc/43/89/54/572438954.db2.gz NVKBOABANWTAIG-SRQIZXRXSA-N 1 0 179.172 -3.411 10 30 AAEERO [NH3+]C[C@@](O)([C@@H](O)CO)[C@@H](O)C=O 238805267 572439554 /nfs/dbraw/zinc/43/95/54/572439554.db2.gz NVKBOABANWTAIG-ZLUOBGJFSA-N 1 0 179.172 -3.411 10 30 AAEERO C[NH2+]CCN(C)S(=O)(=O)CC#N 83918532 572457077 /nfs/dbraw/zinc/45/70/77/572457077.db2.gz NYXCVUSMJMCIPT-UHFFFAOYSA-N 1 0 191.256 -1.009 10 30 AAEERO N#CCS(=O)(=O)NCCC[NH3+] 83918424 572457240 /nfs/dbraw/zinc/45/72/40/572457240.db2.gz SMRCAZSAUNXFFX-UHFFFAOYSA-N 1 0 177.229 -1.222 10 30 AAEERO C[NH2+]CCNS(=O)(=O)CC#N 83921349 572458324 /nfs/dbraw/zinc/45/83/24/572458324.db2.gz OCAKNQPKCVLMHD-UHFFFAOYSA-N 1 0 177.229 -1.351 10 30 AAEERO C=CCO[C@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O 307399062 572462746 /nfs/dbraw/zinc/46/27/46/572462746.db2.gz VEFSOVKTWCKVAP-HSNKUXOKSA-N 1 0 189.211 -1.406 10 30 AAEERO N[C@H](CS)C(=O)OCCO 141358316 572483861 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/nfs/dbraw/zinc/03/73/82/168037382.db2.gz YXDMRJOKRNLFAN-VKHMYHEASA-N 1 0 160.177 -2.068 10 30 AAEERO C[NH2+][C@H](CNC(N)=[NH2+])C(=O)[O-] 28236150 168054552 /nfs/dbraw/zinc/05/45/52/168054552.db2.gz YXDMRJOKRNLFAN-GSVOUGTGSA-N 1 0 160.177 -2.068 10 30 AAEERO C[NH2+][C@H]([C@H](O)C=O)[C@@H](O)CO 166221049 168055432 /nfs/dbraw/zinc/05/54/32/168055432.db2.gz JKGYBHQSGPBXDX-NGJCXOISSA-N 1 0 163.173 -2.513 10 30 AAEERO C[NH2+][C@H]([C@@H](O)C=O)[C@@H](O)CO 118361409 168055856 /nfs/dbraw/zinc/05/58/56/168055856.db2.gz JKGYBHQSGPBXDX-HCWXCVPCSA-N 1 0 163.173 -2.513 10 30 AAEERO CO/N=C1/C[NH2+]C[C@@H]1O 39094905 168075039 /nfs/dbraw/zinc/07/50/39/168075039.db2.gz CZXXUAZLKWGVIC-OJJCIXHTSA-N 1 0 130.147 -1.047 10 30 AAEERO C[O+]=NN(O)CC(N)=O 103600675 168075494 /nfs/dbraw/zinc/07/54/94/168075494.db2.gz CBDYXIZPXQZVRQ-AATRIKPKSA-N 1 0 133.107 -1.004 10 30 AAEERO COC(=O)C=NNC(N)=[NH2+] 28247341 168078987 /nfs/dbraw/zinc/07/89/87/168078987.db2.gz GFUAXBKCQQCCDW-FARCUNLSSA-N 1 0 144.134 -1.581 10 30 AAEERO COC(=O)CN[NH+]=C(N)N 28248528 168093918 /nfs/dbraw/zinc/09/39/18/168093918.db2.gz WERGTFLFSZQSJU-UHFFFAOYSA-N 1 0 146.150 -2.063 10 30 AAEERO COCC(N)=[NH+]N 4203893 168142317 /nfs/dbraw/zinc/14/23/17/168142317.db2.gz LMVHSBGGRJCGSI-UHFFFAOYSA-N 1 0 103.125 -1.136 10 30 AAEERO CS(=O)(=O)O[C@H](C[NH3+])CON 1547632 168293237 /nfs/dbraw/zinc/29/32/37/168293237.db2.gz ZSNNANKILXFOFC-SCSAIBSYSA-N 1 0 184.217 -1.820 10 30 AAEERO CS(=O)(=O)OCC[NH3+] 35854848 168293877 /nfs/dbraw/zinc/29/38/77/168293877.db2.gz IDGZUFFQKAIBOP-UHFFFAOYSA-N 1 0 139.176 -1.079 10 30 AAEERO CS(=O)(=O)O[C@@H](C[NH3+])CON 13453742 168294410 /nfs/dbraw/zinc/29/44/10/168294410.db2.gz ZSNNANKILXFOFC-BYPYZUCNSA-N 1 0 184.217 -1.820 10 30 AAEERO C[C@@H](C#N)NC(=O)C[NH3+] 33755658 168322333 /nfs/dbraw/zinc/32/23/33/168322333.db2.gz XEYWWZMMGPFGKD-BYPYZUCNSA-N 1 0 127.147 -1.027 10 30 AAEERO C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)NO 169329093 168357414 /nfs/dbraw/zinc/35/74/14/168357414.db2.gz JBNWGLZBVIYQHX-QWWZWVQMSA-N 1 0 175.188 -1.656 10 30 AAEERO C[C@@H]([NH3+])C(=O)NCC#N 40859972 168359440 /nfs/dbraw/zinc/35/94/40/168359440.db2.gz WKZYMIJMVHPVRU-SCSAIBSYSA-N 1 0 127.147 -1.027 10 30 AAEERO C[C@@H](O)CNC(=O)[C@@H]([NH3+])CS 83340347 168393522 /nfs/dbraw/zinc/39/35/22/168393522.db2.gz GRALYEBKUSSMET-UHNVWZDZSA-N 1 0 178.257 -1.260 10 30 AAEERO C[C@@H](O)C[NH2+]CC(=O)NCCC#N 35116706 168393539 /nfs/dbraw/zinc/39/35/39/168393539.db2.gz FFCKGFHANXUNJX-SSDOTTSWSA-N 1 0 185.227 -1.013 10 30 AAEERO C[C@@H](O)[C@@H](O)[C@@H]([C@@H](O)C=O)[NH+](C)C 6036998 168397718 /nfs/dbraw/zinc/39/77/18/168397718.db2.gz IJUPCLYLISRDRA-ULAWRXDQSA-N 1 0 191.227 -1.782 10 30 in-vitro AAEERO C[C@@H](O)[C@@H](O)[C@H]([NH3+])[C@H](O)C=O 6036993 168397817 /nfs/dbraw/zinc/39/78/17/168397817.db2.gz DTSSDPFTHGBSDX-KVTDHHQDSA-N 1 0 163.173 -2.385 10 30 in-vitro AAEERO C[C@@H](O)[C@H]([NH3+])C=O 3581356 168398719 /nfs/dbraw/zinc/39/87/19/168398719.db2.gz ORDNBIQZKXYGTM-QWWZWVQMSA-N 1 0 103.121 -1.107 10 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OINSUQVQWKENSD-UHFFFAOYSA-N 1 0 170.216 -1.435 10 30 AAEERO N#CCCNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 36667410 169094123 /nfs/dbraw/zinc/09/41/23/169094123.db2.gz DVVPVSIWOMEBNH-RNFRBKRXSA-N 1 0 183.211 -1.261 10 30 AAEERO N#CCCNC(=O)COCC[NH3+] 51864371 169094136 /nfs/dbraw/zinc/09/41/36/169094136.db2.gz PMRDJGAEKSPCSB-UHFFFAOYSA-N 1 0 171.200 -1.008 10 30 AAEERO N#CCCNC(=O)CN1CC[NH2+]CC1 19406268 169094205 /nfs/dbraw/zinc/09/42/05/169094205.db2.gz UNXZZJDNQWYPCA-UHFFFAOYSA-N 1 0 196.254 -1.079 10 30 AAEERO N#CCCNC(=O)C[NH2+]CCO 35116500 169094215 /nfs/dbraw/zinc/09/42/15/169094215.db2.gz WUMMIDAXTWJWED-UHFFFAOYSA-N 1 0 171.200 -1.402 10 30 AAEERO N#CCCNC(=O)C[NH2+]CCCO 35116528 169094325 /nfs/dbraw/zinc/09/43/25/169094325.db2.gz JUECIRUJRHWLHN-UHFFFAOYSA-N 1 0 185.227 -1.012 10 30 AAEERO N#CCCNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 36667408 169094332 /nfs/dbraw/zinc/09/43/32/169094332.db2.gz DVVPVSIWOMEBNH-RQJHMYQMSA-N 1 0 183.211 -1.261 10 30 AAEERO N#CCCNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 36667407 169094342 /nfs/dbraw/zinc/09/43/42/169094342.db2.gz DVVPVSIWOMEBNH-BQBZGAKWSA-N 1 0 183.211 -1.261 10 30 AAEERO N#CCCNC(=O)C[NH3+] 19504393 169094387 /nfs/dbraw/zinc/09/43/87/169094387.db2.gz FHLJYYDOBWDQOC-UHFFFAOYSA-N 1 0 127.147 -1.025 10 30 AAEERO N#CCNC(=O)CN1CC[C@@H]([NH3+])C1 50243366 169096295 /nfs/dbraw/zinc/09/62/95/169096295.db2.gz DPNLAZZJHFDHSN-SSDOTTSWSA-N 1 0 182.227 -1.341 10 30 AAEERO N#CCNC(=O)CN1CCC[NH2+]CC1 19387159 169096297 /nfs/dbraw/zinc/09/62/97/169096297.db2.gz BGVVQIYGCFARJU-UHFFFAOYSA-N 1 0 196.254 -1.079 10 30 AAEERO N#CCNC(=O)CN1CC[C@@H](C[NH3+])C1 50248216 169096850 /nfs/dbraw/zinc/09/68/50/169096850.db2.gz APWBJMDLNBVDJT-QMMMGPOBSA-N 1 0 196.254 -1.093 10 30 AAEERO N#CCNC(=O)COCC[NH3+] 51864408 169096870 /nfs/dbraw/zinc/09/68/70/169096870.db2.gz HMHGVDIFTAWNQM-UHFFFAOYSA-N 1 0 157.173 -1.399 10 30 AAEERO N#CCNC(=O)CN1CC[NH2+]CC1 19395933 169096897 /nfs/dbraw/zinc/09/68/97/169096897.db2.gz OVMNYEIWGJKXNM-UHFFFAOYSA-N 1 0 182.227 -1.469 10 30 AAEERO N#CCNC(=O)CN1CC[C@H]([NH3+])C1 50243367 169097214 /nfs/dbraw/zinc/09/72/14/169097214.db2.gz DPNLAZZJHFDHSN-ZETCQYMHSA-N 1 0 182.227 -1.341 10 30 AAEERO N#CCNC(=O)C(=O)N1CC[NH2+]CC1 35411642 169097228 /nfs/dbraw/zinc/09/72/28/169097228.db2.gz DDNLZJVUKKVBMU-UHFFFAOYSA-N 1 0 196.210 -1.942 10 30 AAEERO N#CCNC(=O)COCCC[NH3+] 51865054 169097328 /nfs/dbraw/zinc/09/73/28/169097328.db2.gz LNXCQEGUNLIHHT-UHFFFAOYSA-N 1 0 171.200 -1.008 10 30 AAEERO N#CCNC(=O)CC[NH3+] 40859954 169097622 /nfs/dbraw/zinc/09/76/22/169097622.db2.gz WIYLKVXQFNFPGG-UHFFFAOYSA-N 1 0 127.147 -1.025 10 30 AAEERO N#CCNC(=O)CN1CC[C@H](C[NH3+])C1 50248218 169097645 /nfs/dbraw/zinc/09/76/45/169097645.db2.gz APWBJMDLNBVDJT-MRVPVSSYSA-N 1 0 196.254 -1.093 10 30 AAEERO N#CCNC(=O)CNC(=O)C[NH3+] 40860063 169097681 /nfs/dbraw/zinc/09/76/81/169097681.db2.gz FRFJRNRRTUOJGE-UHFFFAOYSA-N 1 0 170.172 -2.299 10 30 AAEERO N#CCOc1nc(NN)[nH+]c(NN)n1 3165220 169098451 /nfs/dbraw/zinc/09/84/51/169098451.db2.gz UHVGATBXGLGZHT-UHFFFAOYSA-N 1 0 196.174 -1.655 10 30 AAEERO N#CCS(=O)(=O)CC[NH3+] 58249792 169101026 /nfs/dbraw/zinc/10/10/26/169101026.db2.gz KKFLIVTXRSRZGX-UHFFFAOYSA-N 1 0 148.187 -1.117 10 30 AAEERO N#Cc1ncn(C[C@@H](O)C[NH3+])n1 61842125 169131502 /nfs/dbraw/zinc/13/15/02/169131502.db2.gz PYNPWUZKOZUOTH-YFKPBYRVSA-N 1 0 167.172 -1.531 10 30 AAEERO N#Cc1ncn(C[C@H](O)C[NH3+])n1 61842124 169131813 /nfs/dbraw/zinc/13/18/13/169131813.db2.gz PYNPWUZKOZUOTH-RXMQYKEDSA-N 1 0 167.172 -1.531 10 30 AAEERO N[NH+]=C(N)NCCN1CCOCC1 34470118 169133841 /nfs/dbraw/zinc/13/38/41/169133841.db2.gz QUPVVNCVKMEUKU-UHFFFAOYSA-N 1 0 187.247 -1.903 10 30 AAEERO N[NH+]=CNCC[C@H]([NH3+])C(=O)[O-] 33505939 169134221 /nfs/dbraw/zinc/13/42/21/169134221.db2.gz FEOGQHIHLDRZBR-BYPYZUCNSA-N 1 0 160.177 -1.720 10 30 AAEERO N[NH+]=CNCC[C@@H]([NH3+])C(=O)[O-] 33505938 169134432 /nfs/dbraw/zinc/13/44/32/169134432.db2.gz FEOGQHIHLDRZBR-SCSAIBSYSA-N 1 0 160.177 -1.720 10 30 AAEERO N[NH+]=C(N)NCCCO 38864389 169134551 /nfs/dbraw/zinc/13/45/51/169134551.db2.gz RSDGRXBTORYZLK-UHFFFAOYSA-N 1 0 132.167 -1.853 10 30 AAEERO NC(=[NH2+])/C(=N/O)NO 100439804 169137055 /nfs/dbraw/zinc/13/70/55/169137055.db2.gz XFRXDZVYCQBNRZ-UHFFFAOYSA-N 1 0 118.096 -1.311 10 30 AAEERO NC(=[NH2+])NCCC(=O)NO 28236510 169137244 /nfs/dbraw/zinc/13/72/44/169137244.db2.gz IBNLLIWHXXVTKU-UHFFFAOYSA-N 1 0 146.150 -1.635 10 30 AAEERO NC(NCCC[C@@H]([NH3+])C(=O)[O-])=[NH+]O 4096975 169146604 /nfs/dbraw/zinc/14/66/04/169146604.db2.gz FQWRAVYMZULPNK-SCSAIBSYSA-N 1 0 190.203 -1.528 10 30 endogenous,in-man AAEERO NC(=O)C1=C[C@@H]([NH3+])CC1=O 39118517 169147596 /nfs/dbraw/zinc/14/75/96/169147596.db2.gz PDQZGFKHPAYSRR-GSVOUGTGSA-N 1 0 140.142 -1.302 10 30 AAEERO NC(=O)C1=C[C@H]([NH3+])CC1=O 39118519 169147694 /nfs/dbraw/zinc/14/76/94/169147694.db2.gz PDQZGFKHPAYSRR-VKHMYHEASA-N 1 0 140.142 -1.302 10 30 AAEERO NC(=[NH2+])NCCC(N)=O 28235772 169148872 /nfs/dbraw/zinc/14/88/72/169148872.db2.gz VHZWVWGZZQFKCQ-UHFFFAOYSA-N 1 0 130.151 -1.865 10 30 AAEERO NC(=O)CC[C@H]([NH3+])C(=O)NO 27099151 169148909 /nfs/dbraw/zinc/14/89/09/169148909.db2.gz XJXXFBBYOIELSX-VKHMYHEASA-N 1 0 161.161 -1.915 10 30 AAEERO NC(=O)CC[C@H]([NH3+])CC(=O)NO 27091414 169149148 /nfs/dbraw/zinc/14/91/48/169149148.db2.gz KDSMTQPLMLCSKM-BYPYZUCNSA-N 1 0 175.188 -1.525 10 30 AAEERO NC(=O)CC[C@H]([NH3+])C=O 5828346 169149818 /nfs/dbraw/zinc/14/98/18/169149818.db2.gz FAYGHIHBKVQGDC-BYPYZUCNSA-N 1 0 130.147 -1.222 10 30 AAEERO [NH3+]C1(C(=O)NO)CC1 34179377 169169026 /nfs/dbraw/zinc/16/90/26/169169026.db2.gz JZRXAFRIDWCFPU-UHFFFAOYSA-N 1 0 116.120 -1.017 10 30 AAEERO [NH3+]CC#CC#CCO 34865761 169173547 /nfs/dbraw/zinc/17/35/47/169173547.db2.gz KFTBLRQXKSJWRQ-UHFFFAOYSA-N 1 0 109.128 -1.056 10 30 AAEERO [NH3+]CC(=O)NCC(=O)NO 40873910 169175449 /nfs/dbraw/zinc/17/54/49/169175449.db2.gz NXTDAODSZSXXAY-UHFFFAOYSA-N 1 0 147.134 -2.433 10 30 in-vivo AAEERO [NH3+]CCCNC(=O)/C=N\O 4738115 169183147 /nfs/dbraw/zinc/18/31/47/169183147.db2.gz ZYVDPFQBNSNJJN-YWEYNIOJSA-N 1 0 145.162 -1.089 10 30 AAEERO [NH3+]CCNC(=O)CS 5826402 169188633 /nfs/dbraw/zinc/18/86/33/169188633.db2.gz TZUUVDLWMJGBND-UHFFFAOYSA-N 1 0 134.204 -1.009 10 30 AAEERO [NH3+]C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O 255975999 169214412 /nfs/dbraw/zinc/21/44/12/169214412.db2.gz HDXVFGYNQCBFKD-OMMKOOBNSA-N 1 0 179.172 -3.412 10 30 AAEERO [NH3+]C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O 117933649 169214481 /nfs/dbraw/zinc/21/44/81/169214481.db2.gz HDXVFGYNQCBFKD-BXKVDMCESA-N 1 0 179.172 -3.412 10 30 AAEERO [NH3+][C@@H](/C=N\O)[C@@H](O)[C@H](O)[C@H](O)CO 44075946 169241911 /nfs/dbraw/zinc/24/19/11/169241911.db2.gz FVDKDBIDDMOXSP-ZXGIQDOWSA-N 1 0 194.187 -3.151 10 30 in-vitro AAEERO [NH3+][C@@H](C=O)CO 13909821 169243793 /nfs/dbraw/zinc/24/37/93/169243793.db2.gz UXPVGJOKPUABJV-VKHMYHEASA-N 1 0 89.094 -1.495 10 30 AAEERO [NH3+][C@@H](CS)C(=O)NCCO 83339772 169245289 /nfs/dbraw/zinc/24/52/89/169245289.db2.gz OLUGPPHWEUTWCY-BYPYZUCNSA-N 1 0 164.230 -1.648 10 30 AAEERO NS(=O)(=O)CC[C@@H]([NH3+])CS 13780950 169245727 /nfs/dbraw/zinc/24/57/27/169245727.db2.gz VJPTURNLUNYYNU-SCSAIBSYSA-N 1 0 184.286 -1.078 10 30 AAEERO [NH3+][C@@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO 255972165 169248524 /nfs/dbraw/zinc/24/85/24/169248524.db2.gz FOEXHEVNPRRHDY-ARQDHWQXSA-N 1 0 179.172 -3.412 10 30 AAEERO [NH3+][C@@H]1C(=O)N(O)C[C@H]1CO 211700044 169249149 /nfs/dbraw/zinc/24/91/49/169249149.db2.gz WMRRUWZRBMCOMQ-IMJSIDKUSA-N 1 0 146.146 -1.846 10 30 AAEERO [NH3+][C@@H]1C(=O)N(O)C[C@@H]1CO 104657946 169250060 /nfs/dbraw/zinc/25/00/60/169250060.db2.gz WMRRUWZRBMCOMQ-DMTCNVIQSA-N 1 0 146.146 -1.846 10 30 AAEERO [NH3+][C@@H]1CCOC[C@@H]1C(=O)NO 39065476 169254546 /nfs/dbraw/zinc/25/45/46/169254546.db2.gz RPARKGKDSALKLB-CRCLSJGQSA-N 1 0 160.173 -1.144 10 30 AAEERO [NH3+][C@@H]1CN[C@H](C=O)C1 72266176 169256394 /nfs/dbraw/zinc/25/63/94/169256394.db2.gz MGZJPEYBWNQUHM-WHFBIAKZSA-N 1 0 114.148 -1.126 10 30 AAEERO [NH3+][C@@H]1CN[C@@H](C=O)C1 72266178 169257123 /nfs/dbraw/zinc/25/71/23/169257123.db2.gz 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