smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+][C@H]1C(=O)OC[C@H]1CO 104647395 573114831 /nfs/dbraw/zinc/11/48/31/573114831.db2.gz HLELTZZXZVNOGS-QWWZWVQMSA-N 1 1 131.131 -1.521 50 0 AAAAMO C[C@]1(CO)CNCC[NH2+]1 104710023 573211191 /nfs/dbraw/zinc/21/11/91/573211191.db2.gz DOWJIZZVRMQDEW-ZCFIWIBFSA-N 1 1 130.191 -1.070 50 0 AAAAMO C[C@@]1(CO)CNCC[NH2+]1 104710025 573211392 /nfs/dbraw/zinc/21/13/92/573211392.db2.gz DOWJIZZVRMQDEW-LURJTMIESA-N 1 1 130.191 -1.070 50 0 AAAAMO O[C@@H]1[C@@H](O)[C@H]2[C@@H](O)CC[N@H+]2C[C@H]1O 247855053 573968644 /nfs/dbraw/zinc/96/86/44/573968644.db2.gz JDVVGAQPNNXQDW-SHGPDSBTSA-N 1 1 189.211 -2.482 50 0 biogenic AAAAMO [NH3+][C@H]1CNC[C@H](O)C1 82131283 573987816 /nfs/dbraw/zinc/98/78/16/573987816.db2.gz WJROWXQXVGJHHA-RFZPGFLSSA-N 1 1 116.164 -1.332 50 0 AAAAMO [NH3+][C@H]1CNC[C@@H](O)C1 82131289 573988678 /nfs/dbraw/zinc/98/86/78/573988678.db2.gz WJROWXQXVGJHHA-UHNVWZDZSA-N 1 1 116.164 -1.332 50 0 AAAAMO O[C@H]1CC[N@H+]2C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]12 5767153 581101920 /nfs/dbraw/zinc/10/19/20/581101920.db2.gz JDVVGAQPNNXQDW-WCMLQCRESA-N 1 1 189.211 -2.482 50 0 biogenic AAAAMO O[C@H]1[C@H](O)C[N@@H+]2CC[C@H](O)[C@@H]2[C@H]1O 96911256 581101971 /nfs/dbraw/zinc/10/19/71/581101971.db2.gz JDVVGAQPNNXQDW-FMGWEMOISA-N 1 1 189.211 -2.482 50 0 biogenic AAAAMO CNC(=O)CN(C)C(=O)C[NH+](C)C 201634878 582707370 /nfs/dbraw/zinc/70/73/70/582707370.db2.gz BKWYZBALRAQIIF-UHFFFAOYSA-N 1 1 187.243 -1.248 50 0 AAAAMO Cn1nccc1[C@@H]([NH3+])C1(O)CNC1 958528486 698190473 /nfs/dbraw/zinc/19/04/73/698190473.db2.gz USCNMNBUNGKWEY-SSDOTTSWSA-N 1 1 182.227 -1.246 50 0 AAAAMO Cn1nccc1[C@H]([NH3+])C1(O)CNC1 958528487 698190498 /nfs/dbraw/zinc/19/04/98/698190498.db2.gz USCNMNBUNGKWEY-ZETCQYMHSA-N 1 1 182.227 -1.246 50 0 AAAAMO Nc1nc(N)[nH+]c(N2CCOCC2)n1 1603965 132179541 /nfs/dbraw/zinc/17/95/41/132179541.db2.gz SDSUSOOLEPDQPJ-UHFFFAOYSA-N 1 1 196.214 -1.127 50 0 AAAAMO C[NH+]1CCN(c2cnnc(=O)[nH]2)CC1 19795409 132184799 /nfs/dbraw/zinc/18/47/99/132184799.db2.gz HTTRFRXSMOGNRG-UHFFFAOYSA-N 1 1 195.226 -1.083 50 0 AAAAMO Nc1nc(N2CC[NH2+]CC2)cc(=O)[nH]1 40457264 132190527 /nfs/dbraw/zinc/19/05/27/132190527.db2.gz NYEWZEPPLCRLNF-UHFFFAOYSA-N 1 1 195.226 -1.238 50 0 in-vitro AAAAMO C[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 3795332 342984456 /nfs/dbraw/zinc/98/44/56/342984456.db2.gz AAKDPDFZMNYDLR-XZBKPIIZSA-N 1 1 177.200 -2.625 50 0 biogenic,in-vitro AAAAMO CN1CC(=O)N2CC[NH2+]C[C@@H]2C1=O 14743731 343040299 /nfs/dbraw/zinc/04/02/99/343040299.db2.gz WKWGCEBRIXQAHA-ZCFIWIBFSA-N 1 1 183.211 -1.741 50 0 in-vitro AAAAMO CN1CCN(C[C@H](O)C[NH3+])CC1 19685137 343058194 /nfs/dbraw/zinc/05/81/94/343058194.db2.gz WOXWEGSDODHEHK-MRVPVSSYSA-N 1 1 173.260 -1.447 50 0 AAAAMO C[C@]([NH3+])(C[NH3+])C(=O)[O-] 34732617 343124488 /nfs/dbraw/zinc/12/44/88/343124488.db2.gz BJVNVLORPOBATD-BYPYZUCNSA-N 1 1 118.136 -1.253 50 0 in-vitro AAAAMO C[N@H+]1CCN[C@H](C(N)=O)C1 38893055 343191966 /nfs/dbraw/zinc/19/19/66/343191966.db2.gz YAHDLMZDDPWDHQ-YFKPBYRVSA-N 1 1 143.190 -1.625 50 0 AAAAMO CN1CCNC[C@@H]1C[NH3+] 39095724 343198601 /nfs/dbraw/zinc/19/86/01/343198601.db2.gz QVRTZAUDSGLLQY-LURJTMIESA-N 1 1 129.207 -1.151 50 0 in-vitro AAAAMO C[C@H](O)[C@@H](N)C[NH3+] 97100469 343702069 /nfs/dbraw/zinc/70/20/69/343702069.db2.gz HHZAHYUACNWGAQ-IMJSIDKUSA-N 1 1 104.153 -1.347 50 0 in-vitro AAAAMO CC(=O)N1CC[NH2+]C[C@H]1C(N)=O 72343375 166260007 /nfs/dbraw/zinc/26/00/07/166260007.db2.gz NCVNNEQLEPPZCU-LURJTMIESA-N 1 1 171.200 -1.708 50 0 AAAAMO CC(=O)N1CC[NH2+]C[C@H]1C(=O)N(C)C 72343389 166260072 /nfs/dbraw/zinc/26/00/72/166260072.db2.gz PGIMCKGTGZIPSO-QMMMGPOBSA-N 1 1 199.254 -1.105 50 0 AAAAMO CC(=O)N1CC[NH2+]C[C@@H]1C(N)=O 72343374 166262001 /nfs/dbraw/zinc/26/20/01/166262001.db2.gz NCVNNEQLEPPZCU-ZCFIWIBFSA-N 1 1 171.200 -1.708 50 0 AAAAMO CC(=O)N1CC[NH2+]C[C@@H]1C(=O)N(C)C 72343388 166262373 /nfs/dbraw/zinc/26/23/73/166262373.db2.gz PGIMCKGTGZIPSO-MRVPVSSYSA-N 1 1 199.254 -1.105 50 0 AAAAMO CC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 6385059 167228200 /nfs/dbraw/zinc/22/82/00/167228200.db2.gz DAYOICKCVBMUPS-ULAWRXDQSA-N 1 1 191.227 -2.235 50 0 in-vitro AAAAMO CCNC(=O)C[NH2+]CC(=O)NCC 35141992 167239374 /nfs/dbraw/zinc/23/93/74/167239374.db2.gz DUKCRQOGIRTLNH-UHFFFAOYSA-N 1 1 187.243 -1.152 50 0 AAAAMO CCOC(=O)CN1CC[NH2+]CC1=O 39115195 167332932 /nfs/dbraw/zinc/33/29/32/167332932.db2.gz GGTJQJVNFTWWRS-UHFFFAOYSA-N 1 1 186.211 -1.019 50 0 AAAAMO CCOC(=O)[C@@H]([NH3+])CO 20230744 167349024 /nfs/dbraw/zinc/34/90/24/167349024.db2.gz GKCXXDSWWDWUHS-BYPYZUCNSA-N 1 1 133.147 -1.131 50 0 biogenic,in-vitro AAAAMO CCOC(=O)[C@H]([NH3+])CO 20230747 167359402 /nfs/dbraw/zinc/35/94/02/167359402.db2.gz GKCXXDSWWDWUHS-SCSAIBSYSA-N 1 1 133.147 -1.131 50 0 biogenic,in-vitro AAAAMO C[NH+](C)[C@@H]1CC(=O)NC1=O 100617237 167850199 /nfs/dbraw/zinc/85/01/99/167850199.db2.gz ZKKFKXJEWLLXRG-SCSAIBSYSA-N 1 1 142.158 -1.037 50 0 in-vitro AAAAMO C[NH+]1CCN(CC(N)=O)CC1 23253654 167913740 /nfs/dbraw/zinc/91/37/40/167913740.db2.gz VRZZMRYGHFNKEN-UHFFFAOYSA-N 1 1 157.217 -1.281 50 0 in-vitro AAAAMO C[NH2+]C[C@@H](O)CN1CCN(C)CC1 19685184 168004546 /nfs/dbraw/zinc/00/45/46/168004546.db2.gz VCDXYRUOTHQYNM-SECBINFHSA-N 1 1 187.287 -1.186 50 0 in-vitro AAAAMO C[NH2+]C[C@@H](O)CN 34165484 168005698 /nfs/dbraw/zinc/00/56/98/168005698.db2.gz KLYMOBVXBBPTGW-BYPYZUCNSA-N 1 1 104.153 -1.475 50 0 in-vitro AAAAMO C[NH2+]C[C@H](O)CN 34165483 168010782 /nfs/dbraw/zinc/01/07/82/168010782.db2.gz KLYMOBVXBBPTGW-SCSAIBSYSA-N 1 1 104.153 -1.475 50 0 in-vitro AAAAMO C[NH2+]C[C@H](O)CN1CCN(C)CC1 19685185 168010853 /nfs/dbraw/zinc/01/08/53/168010853.db2.gz VCDXYRUOTHQYNM-VIFPVBQESA-N 1 1 187.287 -1.186 50 0 in-vitro AAAAMO COC(=O)C(CN)C[NH3+] 77031869 168080043 /nfs/dbraw/zinc/08/00/43/168080043.db2.gz FECXFRRSZGZESE-UHFFFAOYSA-N 1 1 132.163 -1.307 50 0 in-vitro AAAAMO COC(=O)CN1CC[NH2+][C@@H](C)C1=O 19089411 168090840 /nfs/dbraw/zinc/09/08/40/168090840.db2.gz CKQUHZRNWWMZNT-LURJTMIESA-N 1 1 186.211 -1.020 50 0 in-vitro AAAAMO COC(=O)CN1CC[NH2+]CC1=O 19089424 168091760 /nfs/dbraw/zinc/09/17/60/168091760.db2.gz LJAOZMNASRCCNX-UHFFFAOYSA-N 1 1 172.184 -1.409 50 0 in-vitro AAAAMO COC(=O)CN1CC[NH2+][C@H](C)C1=O 19089415 168092016 /nfs/dbraw/zinc/09/20/16/168092016.db2.gz CKQUHZRNWWMZNT-ZCFIWIBFSA-N 1 1 186.211 -1.020 50 0 in-vitro AAAAMO COC(=O)Cn1cnc(C[NH3+])n1 36379958 168099535 /nfs/dbraw/zinc/09/95/35/168099535.db2.gz AMRLJPUUOQAFPY-UHFFFAOYSA-N 1 1 170.172 -1.090 50 0 in-vitro AAAAMO COC(=O)[C@@H]([NH3+])[C@@H](C)O 34924609 168107142 /nfs/dbraw/zinc/10/71/42/168107142.db2.gz TVHCXXXXQNWQLP-DMTCNVIQSA-N 1 1 133.147 -1.133 50 0 in-vitro AAAAMO COC(=O)[C@@H]([NH3+])CO 19230192 168107513 /nfs/dbraw/zinc/10/75/13/168107513.db2.gz ANSUDRATXSJBLY-VKHMYHEASA-N 1 1 119.120 -1.521 50 0 biogenic,in-vitro AAAAMO COC(=O)[C@@H]([NH3+])CCCNC(N)=O 34770242 168107605 /nfs/dbraw/zinc/10/76/05/168107605.db2.gz JVJIDUNQGFPNLO-YFKPBYRVSA-N 1 1 189.215 -1.065 50 0 in-vitro AAAAMO COC(=O)[C@@H]([NH3+])Cn1cncn1 39058825 168107877 /nfs/dbraw/zinc/10/78/77/168107877.db2.gz OBOYXULYXLNOKL-YFKPBYRVSA-N 1 1 170.172 -1.222 50 0 AAAAMO COC(=O)[C@@H]([NH3+])CCC(N)=O 35529671 168107983 /nfs/dbraw/zinc/10/79/83/168107983.db2.gz GBDRMPRTNVKBAD-BYPYZUCNSA-N 1 1 160.173 -1.248 50 0 AAAAMO COC(=O)[C@@H]([NH3+])[C@H](C)O 34924608 168108709 /nfs/dbraw/zinc/10/87/09/168108709.db2.gz TVHCXXXXQNWQLP-IMJSIDKUSA-N 1 1 133.147 -1.133 50 0 in-vitro AAAAMO COC(=O)[C@@](C)([NH3+])CO 34567298 168114026 /nfs/dbraw/zinc/11/40/26/168114026.db2.gz VKHHAZQVRNQDHW-YFKPBYRVSA-N 1 1 133.147 -1.131 50 0 in-vitro AAAAMO COC(=O)[C@H]([NH3+])[C@H](C)O 34924610 168118469 /nfs/dbraw/zinc/11/84/69/168118469.db2.gz TVHCXXXXQNWQLP-IUYQGCFVSA-N 1 1 133.147 -1.133 50 0 in-vitro AAAAMO COC(=O)[C@H]([NH3+])CO 19230193 168118616 /nfs/dbraw/zinc/11/86/16/168118616.db2.gz ANSUDRATXSJBLY-GSVOUGTGSA-N 1 1 119.120 -1.521 50 0 biogenic,in-vitro AAAAMO COC(=O)[C@H]([NH3+])CCCNC(N)=O 34770241 168119013 /nfs/dbraw/zinc/11/90/13/168119013.db2.gz JVJIDUNQGFPNLO-RXMQYKEDSA-N 1 1 189.215 -1.065 50 0 AAAAMO COC(=O)[C@H]([NH3+])Cn1cncn1 39058824 168119125 /nfs/dbraw/zinc/11/91/25/168119125.db2.gz OBOYXULYXLNOKL-RXMQYKEDSA-N 1 1 170.172 -1.222 50 0 AAAAMO COC(=O)[C@H]([NH3+])[C@@H](C)O 34924611 168119290 /nfs/dbraw/zinc/11/92/90/168119290.db2.gz TVHCXXXXQNWQLP-QWWZWVQMSA-N 1 1 133.147 -1.133 50 0 in-vitro AAAAMO COC(=O)[C@H]([NH3+])CCC(N)=O 35529668 168119415 /nfs/dbraw/zinc/11/94/15/168119415.db2.gz GBDRMPRTNVKBAD-SCSAIBSYSA-N 1 1 160.173 -1.248 50 0 AAAAMO COC(=O)[C@](C)([NH3+])CO 34567295 168124513 /nfs/dbraw/zinc/12/45/13/168124513.db2.gz VKHHAZQVRNQDHW-RXMQYKEDSA-N 1 1 133.147 -1.131 50 0 in-vitro AAAAMO COC[C@@H]([NH3+])CN 34426551 168183504 /nfs/dbraw/zinc/18/35/04/168183504.db2.gz LNPOMYDQIBCEEO-BYPYZUCNSA-N 1 1 104.153 -1.081 50 0 in-vitro AAAAMO COC[C@H]([NH3+])CN 34426550 168192088 /nfs/dbraw/zinc/19/20/88/168192088.db2.gz LNPOMYDQIBCEEO-SCSAIBSYSA-N 1 1 104.153 -1.081 50 0 in-vitro AAAAMO CS(=O)(=O)CC1([NH3+])COC1 390821990 168291970 /nfs/dbraw/zinc/29/19/70/168291970.db2.gz APPMGBJFCMFAIV-UHFFFAOYSA-N 1 1 165.214 -1.241 50 0 AAAAMO CS(=O)(=O)N1CC[NH2+]CC1 19230021 168292029 /nfs/dbraw/zinc/29/20/29/168292029.db2.gz ZZAKLGGGMWORRT-UHFFFAOYSA-N 1 1 164.230 -1.149 50 0 in-vitro AAAAMO CS(=O)(=O)Cc1nnc(C[NH3+])[n-]1 61843808 168292310 /nfs/dbraw/zinc/29/23/10/168292310.db2.gz STLVZUGACNSDRK-UHFFFAOYSA-N 1 1 190.228 -1.192 50 0 AAAAMO C[C@@H](O)CNCC[NH3+] 84400884 168393410 /nfs/dbraw/zinc/39/34/10/168393410.db2.gz CWKVFRNCODQPDB-RXMQYKEDSA-N 1 1 118.180 -1.085 50 0 AAAAMO C[C@@H](O)[C@@H](N)C[NH3+] 97898280 168398129 /nfs/dbraw/zinc/39/81/29/168398129.db2.gz HHZAHYUACNWGAQ-DMTCNVIQSA-N 1 1 104.153 -1.347 50 0 in-vitro AAAAMO C[C@@H](O)[C@H]1C[NH2+]CCN1 39095763 168398582 /nfs/dbraw/zinc/39/85/82/168398582.db2.gz YVHVHZUKKIGCAF-PHDIDXHHSA-N 1 1 130.191 -1.071 50 0 AAAAMO C[C@@H](O)[C@H](N)C[NH3+] 97100468 168399051 /nfs/dbraw/zinc/39/90/51/168399051.db2.gz HHZAHYUACNWGAQ-QWWZWVQMSA-N 1 1 104.153 -1.347 50 0 in-vitro AAAAMO Cn1nnc(C(N)=[NH2+])c1N 104643595 169068106 /nfs/dbraw/zinc/06/81/06/169068106.db2.gz ZCTSDWGMLGWDHQ-UHFFFAOYSA-N 1 1 140.150 -1.319 50 0 AAAAMO Cn1nnc(C[NH3+])n1 34155590 169068605 /nfs/dbraw/zinc/06/86/05/169068605.db2.gz PCJJJCXTAYPBKB-UHFFFAOYSA-N 1 1 113.124 -1.331 50 0 in-vitro AAAAMO NC(=[NH2+])N1CCNCC1 2585910 169137859 /nfs/dbraw/zinc/13/78/59/169137859.db2.gz ZTWBXCGKRKUYSY-UHFFFAOYSA-N 1 1 128.179 -1.215 50 0 in-vitro AAAAMO [NH2+]=C(NO)NCC[C@H]([NH3+])C(=O)[O-] 2244322 169142586 /nfs/dbraw/zinc/14/25/86/169142586.db2.gz KOBHCUDVWOTEKO-VKHMYHEASA-N 1 1 176.176 -1.708 50 0 investigational AAAAMO NC(=O)CC[N@H+]1CCC[C@H]1C(N)=O 2633258 169149513 /nfs/dbraw/zinc/14/95/13/169149513.db2.gz CIBHRFGYWHIIIR-LURJTMIESA-N 1 1 185.227 -1.189 50 0 AAAAMO NC(=O)CC[N@H+]1CCC[C@@H]1C(N)=O 7141247 169149782 /nfs/dbraw/zinc/14/97/82/169149782.db2.gz CIBHRFGYWHIIIR-ZCFIWIBFSA-N 1 1 185.227 -1.189 50 0 AAAAMO NC(=O)C[NH2+]CC(N)=O 5725075 169150314 /nfs/dbraw/zinc/15/03/14/169150314.db2.gz HGMBEFYZNDKFQJ-UHFFFAOYSA-N 1 1 131.135 -2.453 50 0 in-vitro AAAAMO NC(=O)C[N@H+]1CCC[C@H](C(N)=O)C1 48582873 169151107 /nfs/dbraw/zinc/15/11/07/169151107.db2.gz NEVAUJQGKISJCI-LURJTMIESA-N 1 1 185.227 -1.331 50 0 AAAAMO NC(=O)CN1CC[NH+](CCO)CC1 21953368 169151627 /nfs/dbraw/zinc/15/16/27/169151627.db2.gz OJEUKFXLIICKDY-UHFFFAOYSA-N 1 1 187.243 -1.918 50 0 in-vitro AAAAMO NC(=O)C[NH+]1CCC(O)CC1 34368832 169151955 /nfs/dbraw/zinc/15/19/55/169151955.db2.gz QVHXFONEOCQSGH-UHFFFAOYSA-N 1 1 158.201 -1.072 50 0 AAAAMO NC(=O)C[N@H+]1CCC[C@@H](C(N)=O)C1 48582877 169152228 /nfs/dbraw/zinc/15/22/28/169152228.db2.gz NEVAUJQGKISJCI-ZCFIWIBFSA-N 1 1 185.227 -1.331 50 0 AAAAMO NC(=O)C[C@H]([NH3+])C(N)=O 2047700 169155593 /nfs/dbraw/zinc/15/55/93/169155593.db2.gz DSLBDPPHINVUID-REOHCLBHSA-N 1 1 131.135 -2.326 50 0 in-vitro AAAAMO NC(=O)N1CC[NH+](CCO)CC1 26893316 169156054 /nfs/dbraw/zinc/15/60/54/169156054.db2.gz VTWZAXWDPQYNEU-UHFFFAOYSA-N 1 1 173.216 -1.325 50 0 in-vitro AAAAMO NC(=O)[C@@H]1CC(O)C[C@@H](C(N)=O)[NH2+]1 4350688 169160541 /nfs/dbraw/zinc/16/05/41/169160541.db2.gz UDSQEOXEJJEOMY-WHFBIAKZSA-N 1 1 187.199 -2.562 50 0 AAAAMO NC(=O)[C@@H]1COCC[NH2+]1 78724396 169161624 /nfs/dbraw/zinc/16/16/24/169161624.db2.gz YPSPPJRTCRMQGD-BYPYZUCNSA-N 1 1 130.147 -1.540 50 0 in-vitro AAAAMO NC(=O)[C@H]1CC(O)C[C@H](C(N)=O)[NH2+]1 978445 169162278 /nfs/dbraw/zinc/16/22/78/169162278.db2.gz UDSQEOXEJJEOMY-RFZPGFLSSA-N 1 1 187.199 -2.562 50 0 AAAAMO NC(=O)[C@H]1COCC[NH2+]1 78724394 169163956 /nfs/dbraw/zinc/16/39/56/169163956.db2.gz YPSPPJRTCRMQGD-SCSAIBSYSA-N 1 1 130.147 -1.540 50 0 in-vitro AAAAMO [NH3+]CC(=O)N1CCNCC1 2528759 169174429 /nfs/dbraw/zinc/17/44/29/169174429.db2.gz HICOHQNXBHNIFZ-UHFFFAOYSA-N 1 1 143.190 -1.623 50 0 in-vitro AAAAMO [NH3+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO 31439207 169177418 /nfs/dbraw/zinc/17/74/18/169177418.db2.gz XBBIACPUMILHFE-HSUXUTPPSA-N 1 1 179.172 -3.411 50 0 in-vitro AAAAMO [NH3+]CCCN1CCN(CCO)CC1 19365484 169182430 /nfs/dbraw/zinc/18/24/30/169182430.db2.gz BQQVEASFNMRTBA-UHFFFAOYSA-N 1 1 187.287 -1.055 50 0 AAAAMO [NH3+]CCCN(CCO)CCO 1586448 169182927 /nfs/dbraw/zinc/18/29/27/169182927.db2.gz FKJVYOFPTRGCSP-UHFFFAOYSA-N 1 1 162.233 -1.378 50 0 in-vitro AAAAMO [NH3+]CCN1CCN(CCO)CC1 19794280 169188093 /nfs/dbraw/zinc/18/80/93/169188093.db2.gz YISZZNVEUSLMJR-UHFFFAOYSA-N 1 1 173.260 -1.445 50 0 in-vitro AAAAMO [NH3+]CCNCCO 6021259 169189209 /nfs/dbraw/zinc/18/92/09/169189209.db2.gz LHIJANUOQQMGNT-UHFFFAOYSA-N 1 1 104.153 -1.473 50 0 in-vitro AAAAMO [NH3+]CC[NH2+]CC(=O)[O-] 19366971 169189717 /nfs/dbraw/zinc/18/97/17/169189717.db2.gz PIINGYXNCHTJTF-UHFFFAOYSA-N 1 1 118.136 -1.381 50 0 in-vitro AAAAMO [NH3+]CCNCCCO 22028379 169190011 /nfs/dbraw/zinc/19/00/11/169190011.db2.gz 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/nfs/dbraw/zinc/20/30/65/169203065.db2.gz XQKAYTBBWLDCBB-VKHMYHEASA-N 1 1 118.136 -1.253 50 0 in-vitro AAAAMO NC[C@@H]([NH3+])CO 22590238 169203518 /nfs/dbraw/zinc/20/35/18/169203518.db2.gz QHBWSLQUJMHGDB-GSVOUGTGSA-N 1 1 90.126 -1.735 50 0 in-vitro AAAAMO N[C@H](C[NH3+])CCO 34283507 169204055 /nfs/dbraw/zinc/20/40/55/169204055.db2.gz WIYMETYMVDXKRR-BYPYZUCNSA-N 1 1 104.153 -1.345 50 0 AAAAMO [NH3+]C[C@@H]1CN2CCN1CC2 34751107 169209782 /nfs/dbraw/zinc/20/97/82/169209782.db2.gz XFLLSEJNVPFMEF-SSDOTTSWSA-N 1 1 141.218 -1.055 50 0 in-vitro AAAAMO N[C@@H](C[NH3+])CCO 34283508 169211790 /nfs/dbraw/zinc/21/17/90/169211790.db2.gz WIYMETYMVDXKRR-SCSAIBSYSA-N 1 1 104.153 -1.345 50 0 in-vitro AAAAMO [NH3+]C[C@H]([NH3+])CC(=O)[O-] 40448663 169211816 /nfs/dbraw/zinc/21/18/16/169211816.db2.gz XQKAYTBBWLDCBB-GSVOUGTGSA-N 1 1 118.136 -1.253 50 0 in-vitro AAAAMO NC[C@H]([NH3+])CO 22590222 169211934 /nfs/dbraw/zinc/21/19/34/169211934.db2.gz QHBWSLQUJMHGDB-VKHMYHEASA-N 1 1 90.126 -1.735 50 0 in-vitro AAAAMO NC(=O)Cc1noc(C[NH3+])n1 95095760 169228866 /nfs/dbraw/zinc/22/88/66/169228866.db2.gz LBVURNSRODIVOR-UHFFFAOYSA-N 1 1 156.145 -1.444 50 0 AAAAMO NC(=O)c1nc(C[NH3+])no1 33414678 169232747 /nfs/dbraw/zinc/23/27/47/169232747.db2.gz DSIKZRFPXIAGPE-UHFFFAOYSA-N 1 1 142.118 -1.373 50 0 AAAAMO NC(=O)CNC(=O)c1nc(C[NH3+])no1 34924900 169232809 /nfs/dbraw/zinc/23/28/09/169232809.db2.gz XCUMRZHXTCETJB-UHFFFAOYSA-N 1 1 199.170 -2.257 50 0 AAAAMO NNc1nc(N)nc[nH+]1 22126365 169240304 /nfs/dbraw/zinc/24/03/04/169240304.db2.gz NOTYRPPWMLDEIO-UHFFFAOYSA-N 1 1 126.123 -1.261 50 0 AAAAMO [NH3+][C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O 22059792 169259576 /nfs/dbraw/zinc/25/95/76/169259576.db2.gz WCWOEQFAYSXBRK-GKFJPSPNSA-N 1 1 179.172 -3.255 50 0 in-vitro,metabolite AAAAMO [NH3+][C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 44699279 169260185 /nfs/dbraw/zinc/26/01/85/169260185.db2.gz WCWOEQFAYSXBRK-MDMQIMBFSA-N 1 1 179.172 -3.255 50 0 AAAAMO [NH3+][C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 31539437 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[NH3+][C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 101107523 169261557 /nfs/dbraw/zinc/26/15/57/169261557.db2.gz WCWOEQFAYSXBRK-AIECOIEWSA-N 1 1 179.172 -3.255 50 0 in-vitro AAAAMO N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O 100068225 169277927 /nfs/dbraw/zinc/27/79/27/169277927.db2.gz DTFAJAKTSMLKAT-JDCCYXBGSA-N 1 1 162.189 -2.873 50 0 in-vitro AAAAMO N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O 100068225 169277928 /nfs/dbraw/zinc/27/79/28/169277928.db2.gz DTFAJAKTSMLKAT-JDCCYXBGSA-N 1 1 162.189 -2.873 50 0 in-vitro AAAAMO N[C@H]1[C@H]([NH3+])[C@H](O)O[C@H](CO)[C@@H]1O 248091613 169281532 /nfs/dbraw/zinc/28/15/32/169281532.db2.gz VUBSFQDNXFFAPF-QBFJYBIGSA-N 1 1 178.188 -3.289 50 0 AAAAMO Nc1nc(N)c(N)c(N)[nH+]1 1511136 169305909 /nfs/dbraw/zinc/30/59/09/169305909.db2.gz PZRKPUQWIFJRKZ-UHFFFAOYSA-N 1 1 140.150 -1.195 50 0 in-vitro AAAAMO Nc1nc(N2CC[NH2+]CC2)n[nH]1 27650170 169306017 /nfs/dbraw/zinc/30/60/17/169306017.db2.gz WTMVZCCVRIVQJL-UHFFFAOYSA-N 1 1 168.204 -1.204 50 0 AAAAMO 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CN(C)CC(=O)N1CC[NH2+]CC1 19685367 171035492 /nfs/dbraw/zinc/03/54/92/171035492.db2.gz JJQYLNCTJNLITN-UHFFFAOYSA-N 1 1 171.244 -1.020 50 0 in-vitro AAAAMO C[NH+](C)CCS(N)(=O)=O 39199673 171076820 /nfs/dbraw/zinc/07/68/20/171076820.db2.gz YSOMKNSPOJDDKX-UHFFFAOYSA-N 1 1 152.219 -1.164 50 0 in-vitro AAAAMO O=S1(=O)CC[NH2+]CCN1 83254088 171087975 /nfs/dbraw/zinc/08/79/75/171087975.db2.gz XDQLPJWKJFFSFI-UHFFFAOYSA-N 1 1 150.203 -1.491 50 0 AAAAMO C[N@H+]1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO 3874426 342985373 /nfs/dbraw/zinc/98/53/73/342985373.db2.gz AAKDPDFZMNYDLR-YTLHQDLWSA-N 1 1 177.200 -2.625 50 0 endogenous,in-man AAAAMO CN1CC2C[N@@H+](C)CC(C1)C(=O)N2 4656480 342993585 /nfs/dbraw/zinc/99/35/85/342993585.db2.gz DJHFOKQYUBGADX-UHFFFAOYSA-N 1 1 183.255 -1.022 50 0 AAAAMO C[N@H+]1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO 6481082 343014783 /nfs/dbraw/zinc/01/47/83/343014783.db2.gz AAKDPDFZMNYDLR-AXMZGBSTSA-N 1 1 177.200 -2.625 50 0 endogenous,in-man AAAAMO CN(C)C[C@@H](O)C[NH3+] 19255181 343052092 /nfs/dbraw/zinc/05/20/92/343052092.db2.gz QIDAFVGPTLOALB-YFKPBYRVSA-N 1 1 118.180 -1.132 50 0 in-vitro AAAAMO CN(C)C[C@H](O)C[NH3+] 19255182 343052205 /nfs/dbraw/zinc/05/22/05/343052205.db2.gz QIDAFVGPTLOALB-RXMQYKEDSA-N 1 1 118.180 -1.132 50 0 in-vitro AAAAMO NC12CN3CN(C1)CC([NH3+])(C3)C2 19300018 343052854 /nfs/dbraw/zinc/05/28/54/343052854.db2.gz WHNWNKNDJKMPBL-UHFFFAOYSA-N 1 1 168.244 -1.626 50 0 AAAAMO CN1CCN(C[C@@H](O)C[NH3+])CC1 19685136 343058019 /nfs/dbraw/zinc/05/80/19/343058019.db2.gz WOXWEGSDODHEHK-QMMMGPOBSA-N 1 1 173.260 -1.447 50 0 AAAAMO C[NH+]1CCN([C@H]2CC(=O)NC2=O)CC1 19881969 343063265 /nfs/dbraw/zinc/06/32/65/343063265.db2.gz OZROCRXWRBNMDI-ZETCQYMHSA-N 1 1 197.238 -1.351 50 0 AAAAMO C[NH+]1CCN(C(=O)CO)CC1 20356306 343071949 /nfs/dbraw/zinc/07/19/49/343071949.db2.gz NXJMRIAKANWEQC-UHFFFAOYSA-N 1 1 158.201 -1.247 50 0 in-vitro AAAAMO CN1CC(=O)N2CC[NH2+]C[C@H]2C1=O 20504927 343073998 /nfs/dbraw/zinc/07/39/98/343073998.db2.gz WKWGCEBRIXQAHA-LURJTMIESA-N 1 1 183.211 -1.741 50 0 in-vitro AAAAMO OCc1nnn2c1C[NH2+]CC2 24565392 343085835 /nfs/dbraw/zinc/08/58/35/343085835.db2.gz HVUPUWJUFOYDST-UHFFFAOYSA-N 1 1 154.173 -1.126 50 0 in-vitro AAAAMO CNC(=O)C[NH2+]CC(=O)NC 34309072 343116264 /nfs/dbraw/zinc/11/62/64/343116264.db2.gz KVJUDCHMRDCBMY-UHFFFAOYSA-N 1 1 159.189 -1.932 50 0 AAAAMO C[N@H+]1CCNC[C@H]1CO 34355659 343117569 /nfs/dbraw/zinc/11/75/69/343117569.db2.gz ZBIWOALTDQQQTG-LURJTMIESA-N 1 1 130.191 -1.118 50 0 in-vitro AAAAMO C[N@@H+]1CCNC[C@H]1CO 34355659 343117567 /nfs/dbraw/zinc/11/75/67/343117567.db2.gz ZBIWOALTDQQQTG-LURJTMIESA-N 1 1 130.191 -1.118 50 0 in-vitro AAAAMO C[N@@H+]1CCNC[C@@H]1CO 34355657 343117590 /nfs/dbraw/zinc/11/75/90/343117590.db2.gz ZBIWOALTDQQQTG-ZCFIWIBFSA-N 1 1 130.191 -1.118 50 0 in-vitro AAAAMO C[N@H+]1CCNC[C@@H]1CO 34355657 343117592 /nfs/dbraw/zinc/11/75/92/343117592.db2.gz ZBIWOALTDQQQTG-ZCFIWIBFSA-N 1 1 130.191 -1.118 50 0 in-vitro AAAAMO CC(C)NC(=O)[C@@H]([NH3+])CC(N)=O 34770001 343125029 /nfs/dbraw/zinc/12/50/29/343125029.db2.gz RIIIQWXLBGQIRS-YFKPBYRVSA-N 1 1 173.216 -1.286 50 0 AAAAMO CC(C)NC(=O)[C@H]([NH3+])CC(N)=O 34769999 343125086 /nfs/dbraw/zinc/12/50/86/343125086.db2.gz RIIIQWXLBGQIRS-RXMQYKEDSA-N 1 1 173.216 -1.286 50 0 AAAAMO CNC(=O)c1nc(C[NH3+])no1 34924894 343125501 /nfs/dbraw/zinc/12/55/01/343125501.db2.gz HNJTWSDQTFAEOK-UHFFFAOYSA-N 1 1 156.145 -1.112 50 0 AAAAMO CN(C)C(=O)[C@H]([NH3+])CC(N)=O 37481832 343170697 /nfs/dbraw/zinc/17/06/97/343170697.db2.gz NHTRRDMCJUNSGW-SCSAIBSYSA-N 1 1 159.189 -1.723 50 0 AAAAMO CN(C)C(=O)[C@@H]([NH3+])CC(N)=O 37481833 343170982 /nfs/dbraw/zinc/17/09/82/343170982.db2.gz NHTRRDMCJUNSGW-BYPYZUCNSA-N 1 1 159.189 -1.723 50 0 AAAAMO CC(C)[NH2+]C1(C(N)=O)CNC1 38526275 343188945 /nfs/dbraw/zinc/18/89/45/343188945.db2.gz FPMYFZGKXYTUJR-UHFFFAOYSA-N 1 1 157.217 -1.188 50 0 in-vitro AAAAMO C[N@H+]1CCN[C@@H](C(N)=O)C1 38893056 343192042 /nfs/dbraw/zinc/19/20/42/343192042.db2.gz YAHDLMZDDPWDHQ-RXMQYKEDSA-N 1 1 143.190 -1.625 50 0 AAAAMO CN1CCNC[C@H]1C[NH3+] 39095726 343198496 /nfs/dbraw/zinc/19/84/96/343198496.db2.gz QVRTZAUDSGLLQY-ZCFIWIBFSA-N 1 1 129.207 -1.151 50 0 in-vitro AAAAMO CNC(=O)CN1CC[NH+](C)CC1 41363635 343233596 /nfs/dbraw/zinc/23/35/96/343233596.db2.gz BDYOVUBVULXEBJ-UHFFFAOYSA-N 1 1 171.244 -1.020 50 0 AAAAMO C[N@H+](CC[NH3+])CC(=O)[O-] 54419294 343323631 /nfs/dbraw/zinc/32/36/31/343323631.db2.gz IUJAXCQYNMCGOD-UHFFFAOYSA-N 1 1 132.163 -1.039 50 0 in-vitro AAAAMO C[N@@H+](CC[NH3+])CC(=O)[O-] 54419294 343323633 /nfs/dbraw/zinc/32/36/33/343323633.db2.gz IUJAXCQYNMCGOD-UHFFFAOYSA-N 1 1 132.163 -1.039 50 0 in-vitro AAAAMO C[NH+](C)[C@H]1CC(=O)NC1=O 57218514 343336581 /nfs/dbraw/zinc/33/65/81/343336581.db2.gz ZKKFKXJEWLLXRG-BYPYZUCNSA-N 1 1 142.158 -1.037 50 0 in-vitro AAAAMO CN(C)C(=O)[C@H]1C[N@@H+](C)CCN1 60252232 343352277 /nfs/dbraw/zinc/35/22/77/343352277.db2.gz YTZBWMSUUGVWHD-SSDOTTSWSA-N 1 1 171.244 -1.022 50 0 AAAAMO CN1CC[NH2+][C@@H](C(=O)N(C)C)C1 60252232 343352280 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AAAAMO [NH3+][C@@H]1C(=O)OC[C@@H]1O 106837952 537956988 /nfs/dbraw/zinc/95/69/88/537956988.db2.gz JWYJRISKBFDBGT-HRFVKAFMSA-N 1 1 117.104 -1.769 50 0 AAAAMO O=C1CN[C@@H](C2NCCC[NH2+]2)CN1 669378776 538445025 /nfs/dbraw/zinc/44/50/25/538445025.db2.gz MTYWAJASHMOGME-ZCFIWIBFSA-N 1 1 184.243 -2.017 50 0 AAAAMO O=C1CN[C@@H](C2CNC[NH2+]C2)CN1 669379230 538445186 /nfs/dbraw/zinc/44/51/86/538445186.db2.gz YEGXSYYHLFUKDO-SSDOTTSWSA-N 1 1 184.243 -2.159 50 0 AAAAMO O=C1CN[C@H](C2NCCC[NH2+]2)CN1 669378775 538445300 /nfs/dbraw/zinc/44/53/00/538445300.db2.gz MTYWAJASHMOGME-LURJTMIESA-N 1 1 184.243 -2.017 50 0 AAAAMO COC(=O)[C@@H]([NH3+])CCS(N)(=O)=O 87722795 541303531 /nfs/dbraw/zinc/30/35/31/541303531.db2.gz VSBFTNVGVYOAPJ-BYPYZUCNSA-N 1 1 196.228 -1.835 50 0 AAAAMO COC(=O)[C@H]([NH3+])CCS(N)(=O)=O 87722792 541304460 /nfs/dbraw/zinc/30/44/60/541304460.db2.gz VSBFTNVGVYOAPJ-SCSAIBSYSA-N 1 1 196.228 -1.835 50 0 AAAAMO [NH3+][C@@H]1CNC[C@H](O)C1 82131281 573986597 /nfs/dbraw/zinc/98/65/97/573986597.db2.gz WJROWXQXVGJHHA-CRCLSJGQSA-N 1 1 116.164 -1.332 50 0 AAAAMO [NH3+][C@@H]1CNC[C@@H](O)C1 82131287 573989096 /nfs/dbraw/zinc/98/90/96/573989096.db2.gz WJROWXQXVGJHHA-WHFBIAKZSA-N 1 1 116.164 -1.332 50 0 AAAAMO CNC(=O)CNC(=O)C[NH+](C)C 98205533 1169132106 /nfs/dbraw/zinc/13/21/06/1169132106.db2.gz XCOOOCCTOQJEPH-UHFFFAOYSA-N 1 1 173.216 -1.590 50 0 AAAAMO