smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O[C@H]1CCC[N@@H+]2C[C@H](O)[C@H](O)[C@H]12 5273827 571835490 /nfs/dbraw/zinc/83/54/90/571835490.db2.gz FXUAIOOAOAVCGD-XAMCCFCMSA-N 1 1 173.212 -1.453 40 0 AAABMO O=S1(=O)CC([NH2+]C[C@@H](O)CO)C1 380227274 573252835 /nfs/dbraw/zinc/25/28/35/573252835.db2.gz OYFYFKKZPNNQDE-ZCFIWIBFSA-N 1 1 195.240 -2.274 40 0 AAABMO C[C@@H]1COC[C@H](C(N)=O)[NH2+]1 215393865 487026665 /nfs/dbraw/zinc/02/66/65/487026665.db2.gz DRLVZCHGWVVPME-RFZPGFLSSA-N 1 1 144.174 -1.151 40 0 AAABMO C[C@@H]1COC[C@@H](C(N)=O)[NH2+]1 215393944 487026785 /nfs/dbraw/zinc/02/67/85/487026785.db2.gz DRLVZCHGWVVPME-UHNVWZDZSA-N 1 1 144.174 -1.151 40 0 AAABMO C[N@H+]1[C@H]2CC(=O)C[C@@H]1[C@@H](O)[C@H]2O 6003141 343011168 /nfs/dbraw/zinc/01/11/68/343011168.db2.gz BBZXQEXUIOSPAN-KVFPUHGPSA-N 1 1 171.196 -1.246 40 0 AAABMO C[N@H+]1[C@H]2CC(=O)C[C@@H]1[C@H](O)[C@@H]2O 6003136 343011191 /nfs/dbraw/zinc/01/11/91/343011191.db2.gz BBZXQEXUIOSPAN-SOSBWXJGSA-N 1 1 171.196 -1.246 40 0 AAABMO Nc1nc(N)[nH+]c(NCCO)n1 38363127 343187820 /nfs/dbraw/zinc/18/78/20/343187820.db2.gz ZMWGBPZJULKORQ-UHFFFAOYSA-N 1 1 170.176 -1.560 40 0 AAABMO CN(C)C(=O)C[N@H+]1C[C@H]2NOC[C@@H]2C1 96082167 343694177 /nfs/dbraw/zinc/69/41/77/343694177.db2.gz QXYITFYQPNVKTF-JGVFFNPUSA-N 1 1 199.254 -1.090 40 0 AAABMO CN(C)C(=O)C[N@@H+]1C[C@H]2NOC[C@@H]2C1 96082167 343694180 /nfs/dbraw/zinc/69/41/80/343694180.db2.gz QXYITFYQPNVKTF-JGVFFNPUSA-N 1 1 199.254 -1.090 40 0 AAABMO C1C[NH2+][C@@H]2COC[C@@H]2N1 169278122 166098754 /nfs/dbraw/zinc/09/87/54/166098754.db2.gz UWVLUGCGRVTZKF-OLQVQODUSA-N 1 1 128.175 -1.053 40 0 AAABMO CC[N@H+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1CO 77292286 167226178 /nfs/dbraw/zinc/22/61/78/167226178.db2.gz DAYOICKCVBMUPS-LXGUWJNJSA-N 1 1 191.227 -2.235 40 0 in-vitro AAABMO CC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO 77292284 167229374 /nfs/dbraw/zinc/22/93/74/167229374.db2.gz DAYOICKCVBMUPS-RULNZFCNSA-N 1 1 191.227 -2.235 40 0 in-vitro AAABMO COC(=O)C1(O)C[NH2+]C1 116638835 168081433 /nfs/dbraw/zinc/08/14/33/168081433.db2.gz ZDHBVCASMMWVMV-UHFFFAOYSA-N 1 1 131.131 -1.506 40 0 AAABMO COCCNC(=O)[C@@H]1COCC[NH2+]1 83871898 168165160 /nfs/dbraw/zinc/16/51/60/168165160.db2.gz OWLIDTHAVMYBKQ-ZETCQYMHSA-N 1 1 188.227 -1.263 40 0 AAABMO COCCNC(=O)[C@H]1COCC[NH2+]1 83871899 168166269 /nfs/dbraw/zinc/16/62/69/168166269.db2.gz OWLIDTHAVMYBKQ-SSDOTTSWSA-N 1 1 188.227 -1.263 40 0 AAABMO COC[C@@H](O)C[NH2+]CCN 19365100 168183216 /nfs/dbraw/zinc/18/32/16/168183216.db2.gz VTEDRAGIWQLNPA-LURJTMIESA-N 1 1 148.206 -1.458 40 0 AAABMO COC[C@H](O)C[NH2+]CCN 22871064 168190908 /nfs/dbraw/zinc/19/09/08/168190908.db2.gz VTEDRAGIWQLNPA-ZCFIWIBFSA-N 1 1 148.206 -1.458 40 0 AAABMO CS(=O)(=O)C[C@@H]1C[C@]1([NH3+])CN 96525600 168292076 /nfs/dbraw/zinc/29/20/76/168292076.db2.gz VNCLRKWEGRMNND-WDSKDSINSA-N 1 1 178.257 -1.293 40 0 AAABMO CS(=O)(=O)C[C@@H]1C[C@@]1([NH3+])CN 96525605 168292096 /nfs/dbraw/zinc/29/20/96/168292096.db2.gz VNCLRKWEGRMNND-NTSWFWBYSA-N 1 1 178.257 -1.293 40 0 AAABMO CS(=O)(=O)C[C@H]1C[C@@]1([NH3+])CN 96525607 168292489 /nfs/dbraw/zinc/29/24/89/168292489.db2.gz VNCLRKWEGRMNND-PHDIDXHHSA-N 1 1 178.257 -1.293 40 0 AAABMO CS(=O)(=O)C[C@H]1C[C@]1([NH3+])CN 96525602 168292620 /nfs/dbraw/zinc/29/26/20/168292620.db2.gz VNCLRKWEGRMNND-RITPCOANSA-N 1 1 178.257 -1.293 40 0 AAABMO CS(=O)(=O)[C@@H]1CC1(CN)C[NH3+] 217957848 168293507 /nfs/dbraw/zinc/29/35/07/168293507.db2.gz DPCIBHBAXKUWPI-RXMQYKEDSA-N 1 1 178.257 -1.293 40 0 AAABMO CS(=O)(=O)[C@H]1CC1(CN)C[NH3+] 217957940 168295856 /nfs/dbraw/zinc/29/58/56/168295856.db2.gz DPCIBHBAXKUWPI-YFKPBYRVSA-N 1 1 178.257 -1.293 40 0 AAABMO Cn1nc(N)c(C[NH3+])n1 1576571 169060781 /nfs/dbraw/zinc/06/07/81/169060781.db2.gz RVJQETFFVXQSCI-UHFFFAOYSA-N 1 1 127.151 -1.144 40 0 AAABMO NC1=NNC(N)=[NH+]N1 17045389 169145028 /nfs/dbraw/zinc/14/50/28/169145028.db2.gz XDRVUNRVCIYLED-UHFFFAOYSA-N 1 1 114.112 -2.152 40 0 in-vitro AAABMO NC(=O)C[NH2+][C@@H]1CC(=O)NC1=O 102669220 169150638 /nfs/dbraw/zinc/15/06/38/169150638.db2.gz LWBWYBAMGPJDMK-GSVOUGTGSA-N 1 1 171.156 -2.524 40 0 AAABMO NC(=O)C[NH2+][C@H]1CC(=O)NC1=O 36853408 169152561 /nfs/dbraw/zinc/15/25/61/169152561.db2.gz LWBWYBAMGPJDMK-VKHMYHEASA-N 1 1 171.156 -2.524 40 0 AAABMO NC(=O)C[C@@H]([NH3+])C(N)=O 1731794 169153237 /nfs/dbraw/zinc/15/32/37/169153237.db2.gz DSLBDPPHINVUID-UWTATZPHSA-N 1 1 131.135 -2.326 40 0 in-vitro AAABMO NC(=O)[C@H]([NH3+])Cc1c[nH]cn1 4552300 169162852 /nfs/dbraw/zinc/16/28/52/169162852.db2.gz UMMQVDUMUMBTAV-RXMQYKEDSA-N 1 1 154.173 -1.235 40 0 AAABMO NC1=[NH+]CCC(=O)N1 5426016 169170508 /nfs/dbraw/zinc/17/05/08/169170508.db2.gz BNHBTRHDCIHBAU-UHFFFAOYSA-N 1 1 113.120 -1.179 40 0 in-vitro AAABMO [NH3+]CC(=O)[C@@H](O)[C@H](O)[C@@H](O)CO 57678965 169176546 /nfs/dbraw/zinc/17/65/46/169176546.db2.gz XBBIACPUMILHFE-KVQBGUIXSA-N 1 1 179.172 -3.411 40 0 in-vitro AAABMO [NH3+]CC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO 57678964 169176603 /nfs/dbraw/zinc/17/66/03/169176603.db2.gz XBBIACPUMILHFE-PBXRRBTRSA-N 1 1 179.172 -3.411 40 0 in-vitro AAABMO [NH3+]CC(=O)[C@@H](O)[C@@H](O)[C@@H](O)CO 57678951 169176698 /nfs/dbraw/zinc/17/66/98/169176698.db2.gz XBBIACPUMILHFE-JKUQZMGJSA-N 1 1 179.172 -3.411 40 0 in-vitro AAABMO [NH3+]CC(=O)c1c[nH]c(=O)[nH]c1=O 95935644 169176754 /nfs/dbraw/zinc/17/67/54/169176754.db2.gz GVZOJMQNEQDAKR-UHFFFAOYSA-N 1 1 169.140 -1.795 40 0 AAABMO [NH3+]CCNC(=O)Cc1c[nH]nn1 96527966 169189079 /nfs/dbraw/zinc/18/90/79/169189079.db2.gz GEMMHYZKRLHOLF-UHFFFAOYSA-N 1 1 169.188 -1.578 40 0 AAABMO NCC[NH2+]C[C@@H](O)CO 19364769 169190190 /nfs/dbraw/zinc/19/01/90/169190190.db2.gz XNFWIOGJYCWFBP-RXMQYKEDSA-N 1 1 134.179 -2.112 40 0 in-vitro AAABMO [NH3+]CCNCCN1CC1 19366387 169190667 /nfs/dbraw/zinc/19/06/67/169190667.db2.gz XJNAQZHMIAKQOK-UHFFFAOYSA-N 1 1 129.207 -1.150 40 0 AAABMO NCC[NH2+]C[C@H](O)CO 22451092 169190797 /nfs/dbraw/zinc/19/07/97/169190797.db2.gz XNFWIOGJYCWFBP-YFKPBYRVSA-N 1 1 134.179 -2.112 40 0 in-vitro AAABMO [NH3+]CC[NH2+]CCCS(=O)(=O)[O-] 66331607 169191294 /nfs/dbraw/zinc/19/12/94/169191294.db2.gz JEBGZJNUOUAZNX-UHFFFAOYSA-N 1 1 182.245 -1.187 40 0 AAABMO NC[C@@H]([NH3+])[C@@H](O)[C@H](O)[C@H](O)CO 22583753 169202535 /nfs/dbraw/zinc/20/25/35/169202535.db2.gz ZEAXKJFWPXPWAO-KVTDHHQDSA-N 1 1 180.204 -3.653 40 0 AAABMO NC[C@@H]([NH3+])[C@H](O)[C@H](O)[C@H](O)CO 22583745 169202675 /nfs/dbraw/zinc/20/26/75/169202675.db2.gz ZEAXKJFWPXPWAO-ARQDHWQXSA-N 1 1 180.204 -3.653 40 0 AAABMO [NH3+]C[C@@H](O)CN1CCC(O)CC1 72209951 169202880 /nfs/dbraw/zinc/20/28/80/169202880.db2.gz QRRRJUTXQKWOMQ-MRVPVSSYSA-N 1 1 174.244 -1.237 40 0 AAABMO N[C@H](C[NH3+])C1COC1 83428660 169203935 /nfs/dbraw/zinc/20/39/35/169203935.db2.gz MJDRJBCPSCEADJ-RXMQYKEDSA-N 1 1 116.164 -1.081 40 0 AAABMO NC[C@@H]1CS(=O)(=O)CC[C@@H]1[NH3+] 68590836 169209804 /nfs/dbraw/zinc/20/98/04/169209804.db2.gz AKLPNLSKRNDMJW-RITPCOANSA-N 1 1 178.257 -1.293 40 0 AAABMO NC[C@@H]1CS(=O)(=O)CC[C@H]1[NH3+] 68590831 169209818 /nfs/dbraw/zinc/20/98/18/169209818.db2.gz AKLPNLSKRNDMJW-PHDIDXHHSA-N 1 1 178.257 -1.293 40 0 AAABMO NC[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H](O)CO 22583749 169211944 /nfs/dbraw/zinc/21/19/44/169211944.db2.gz ZEAXKJFWPXPWAO-SLPGGIOYSA-N 1 1 180.204 -3.653 40 0 AAABMO NC[C@H]([NH3+])[C@H](O)[C@H](O)[C@H](O)CO 22583740 169212020 /nfs/dbraw/zinc/21/20/20/169212020.db2.gz ZEAXKJFWPXPWAO-BGPJRJDNSA-N 1 1 180.204 -3.653 40 0 AAABMO N[C@@H](C[NH3+])C1COC1 83428661 169212108 /nfs/dbraw/zinc/21/21/08/169212108.db2.gz MJDRJBCPSCEADJ-YFKPBYRVSA-N 1 1 116.164 -1.081 40 0 AAABMO [NH3+]C[C@H](O)CN1CCC(O)CC1 72209952 169212846 /nfs/dbraw/zinc/21/28/46/169212846.db2.gz QRRRJUTXQKWOMQ-QMMMGPOBSA-N 1 1 174.244 -1.237 40 0 AAABMO NC(=O)Cn1cnc(C[NH3+])n1 57218788 169230239 /nfs/dbraw/zinc/23/02/39/169230239.db2.gz SUJSFLGFKJJMKD-UHFFFAOYSA-N 1 1 155.161 -1.778 40 0 AAABMO N[C@@H](CO)C[N@@H+]1CCC[C@H]1CO 242547665 169244255 /nfs/dbraw/zinc/24/42/55/169244255.db2.gz KQMSOWNKNUEDOM-SFYZADRCSA-N 1 1 174.244 -1.237 40 0 AAABMO N[C@@H](CO)C[N@H+]1CCC[C@H]1CO 242547665 169244256 /nfs/dbraw/zinc/24/42/56/169244256.db2.gz KQMSOWNKNUEDOM-SFYZADRCSA-N 1 1 174.244 -1.237 40 0 AAABMO N[C@@H](CO)C[N@@H+]1CCC[C@@H]1CO 110763454 169244300 /nfs/dbraw/zinc/24/43/00/169244300.db2.gz KQMSOWNKNUEDOM-HTQZYQBOSA-N 1 1 174.244 -1.237 40 0 AAABMO N[C@@H](CO)C[N@H+]1CCC[C@@H]1CO 110763454 169244302 /nfs/dbraw/zinc/24/43/02/169244302.db2.gz KQMSOWNKNUEDOM-HTQZYQBOSA-N 1 1 174.244 -1.237 40 0 AAABMO N[C@@H]1C(O)[C@@H]([NH3+])[C@@H](O)C(O)[C@H]1O 13437802 169250254 /nfs/dbraw/zinc/25/02/54/169250254.db2.gz ANLMVXSIPASBFL-LCESSKKHSA-N 1 1 178.188 -3.902 40 0 AAABMO [NH3+][C@@H]1C=NNC1=O 103010898 169250546 /nfs/dbraw/zinc/25/05/46/169250546.db2.gz USGNZHHNWYDCTC-UWTATZPHSA-N 1 1 99.093 -1.571 40 0 AAABMO [NH3+][C@@H]1C[C@H](O)[C@H](O)[C@H]1N1CCCC1 257229436 169257860 /nfs/dbraw/zinc/25/78/60/169257860.db2.gz FYDCCVJWIJSWCL-XGEHTFHBSA-N 1 1 186.255 -1.096 40 0 AAABMO [NH3+][C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 31538664 169259239 /nfs/dbraw/zinc/25/92/39/169259239.db2.gz WCWOEQFAYSXBRK-RWOPYEJCSA-N 1 1 179.172 -3.255 40 0 in-vitro,metabolite AAABMO [NH3+][C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 35051192 169259549 /nfs/dbraw/zinc/25/95/49/169259549.db2.gz WCWOEQFAYSXBRK-BYIBVSMXSA-N 1 1 179.172 -3.255 40 0 in-vitro,metabolite AAABMO N[C@H]1[C@H](O)[C@H](CO)O[C@@H](O)[C@H]1[NH3+] 22581383 169260740 /nfs/dbraw/zinc/26/07/40/169260740.db2.gz VUBSFQDNXFFAPF-DSOBHZJASA-N 1 1 178.188 -3.289 40 0 AAABMO N[C@@H]1[C@H]([NH3+])[C@H](O)O[C@@H](CO)[C@@H]1O 22581373 169261154 /nfs/dbraw/zinc/26/11/54/169261154.db2.gz VUBSFQDNXFFAPF-BYIBVSMXSA-N 1 1 178.188 -3.289 40 0 AAABMO N[C@H](CO)C[N@@H+]1CCC[C@@H]1CO 96523463 169265306 /nfs/dbraw/zinc/26/53/06/169265306.db2.gz KQMSOWNKNUEDOM-JGVFFNPUSA-N 1 1 174.244 -1.237 40 0 AAABMO N[C@H](CO)C[N@H+]1CCC[C@@H]1CO 96523463 169265307 /nfs/dbraw/zinc/26/53/07/169265307.db2.gz KQMSOWNKNUEDOM-JGVFFNPUSA-N 1 1 174.244 -1.237 40 0 AAABMO N[C@H]1C(O)[C@H]([NH3+])[C@@H](O)C(O)[C@H]1O 4536627 169270770 /nfs/dbraw/zinc/27/07/70/169270770.db2.gz ANLMVXSIPASBFL-FTSGZOCFSA-N 1 1 178.188 -3.902 40 0 AAABMO N[C@H]1C(O)[C@@H]([NH3+])[C@H](O)C(O)[C@@H]1O 4095730 169271302 /nfs/dbraw/zinc/27/13/02/169271302.db2.gz ANLMVXSIPASBFL-XGNJAFTASA-N 1 1 178.188 -3.902 40 0 in-vitro AAABMO N[C@H]1C(O)[C@@H]([NH3+])[C@@H](O)C(O)[C@H]1O 1529303 169271378 /nfs/dbraw/zinc/27/13/78/169271378.db2.gz ANLMVXSIPASBFL-SLSKQPFCSA-N 1 1 178.188 -3.902 40 0 AAABMO [NH3+][C@H]1C=NNC1=O 103010903 169271538 /nfs/dbraw/zinc/27/15/38/169271538.db2.gz USGNZHHNWYDCTC-REOHCLBHSA-N 1 1 99.093 -1.571 40 0 AAABMO N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](O)[C@H]1O 102206542 169277914 /nfs/dbraw/zinc/27/79/14/169277914.db2.gz DTFAJAKTSMLKAT-CXHRGSOZSA-N 1 1 162.189 -2.873 40 0 in-vitro AAABMO N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O 102206542 169277915 /nfs/dbraw/zinc/27/79/15/169277915.db2.gz DTFAJAKTSMLKAT-CXHRGSOZSA-N 1 1 162.189 -2.873 40 0 in-vitro AAABMO Nc1nc(N)[nH+]c(NCO)n1 1845500 169305887 /nfs/dbraw/zinc/30/58/87/169305887.db2.gz MBHRHUJRKGNOKX-UHFFFAOYSA-N 1 1 156.149 -1.602 40 0 AAABMO Nc1[nH]cc(C[C@H]([NH3+])C(=O)[O-])[nH+]1 26286704 169306045 /nfs/dbraw/zinc/30/60/45/169306045.db2.gz UYEGXSNFZXWSDV-BYPYZUCNSA-N 1 1 170.172 -1.054 40 0 in-vitro AAABMO O=C([O-])C[N@H+]1CCNCC[NH2+]CC1 19365649 169340113 /nfs/dbraw/zinc/34/01/13/169340113.db2.gz SQWPTEOHBLSZQE-UHFFFAOYSA-N 1 1 187.243 -1.434 40 0 AAABMO NC[C@H]1CS(=O)(=O)CC[C@H]1[NH3+] 68590829 169217042 /nfs/dbraw/zinc/21/70/42/169217042.db2.gz AKLPNLSKRNDMJW-NTSWFWBYSA-N 1 1 178.257 -1.293 40 0 AAABMO NC[C@H]1CS(=O)(=O)CC[C@@H]1[NH3+] 68590833 169217212 /nfs/dbraw/zinc/21/72/12/169217212.db2.gz AKLPNLSKRNDMJW-WDSKDSINSA-N 1 1 178.257 -1.293 40 0 AAABMO C[N@@H+]1CC(C(N)=O)=C[C@H](C(N)=O)C1 31960431 171049284 /nfs/dbraw/zinc/04/92/84/171049284.db2.gz RLTKHDGKXCJSBZ-YFKPBYRVSA-N 1 1 183.211 -1.555 40 0 AAABMO C[N@@H+]1CC(C(N)=O)=C[C@@H](C(N)=O)C1 31960433 171049303 /nfs/dbraw/zinc/04/93/03/171049303.db2.gz RLTKHDGKXCJSBZ-RXMQYKEDSA-N 1 1 183.211 -1.555 40 0 AAABMO [NH3+]CC(=O)OC1COC1 165559147 171165013 /nfs/dbraw/zinc/16/50/13/171165013.db2.gz BEDJYXDUBBMWSI-UHFFFAOYSA-N 1 1 131.131 -1.113 40 0 AAABMO C[C@H]1COC[C@@H](C(N)=O)[NH2+]1 215393993 344388731 /nfs/dbraw/zinc/38/87/31/344388731.db2.gz DRLVZCHGWVVPME-WHFBIAKZSA-N 1 1 144.174 -1.151 40 0 AAABMO O=C1C[C@@H](C[N@@H+]2CCNC(=O)C2)CN1 390827688 346573060 /nfs/dbraw/zinc/57/30/60/346573060.db2.gz JCFOKEURBHRWSG-SSDOTTSWSA-N 1 1 197.238 -1.446 40 0 AAABMO O=C1C[C@@H](C[N@H+]2CCNC(=O)C2)CN1 390827688 346573061 /nfs/dbraw/zinc/57/30/61/346573061.db2.gz JCFOKEURBHRWSG-SSDOTTSWSA-N 1 1 197.238 -1.446 40 0 AAABMO OC[C@@H]1CN2CC[NH+]1CC2 34621657 351444396 /nfs/dbraw/zinc/44/43/96/351444396.db2.gz MPJZCYUPWINKPK-ZETCQYMHSA-N 1 1 142.202 -1.022 40 0 AAABMO OC[C@@H]1C[NH+]2CCN1CC2 34621657 351444397 /nfs/dbraw/zinc/44/43/97/351444397.db2.gz MPJZCYUPWINKPK-ZETCQYMHSA-N 1 1 142.202 -1.022 40 0 AAABMO [NH3+][C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2545117 342975858 /nfs/dbraw/zinc/97/58/58/342975858.db2.gz WCWOEQFAYSXBRK-QYESYBIKSA-N 1 1 179.172 -3.255 40 0 AAABMO C[NH+]1CCN(C[C@@H](O)CO)CC1 19366078 343053472 /nfs/dbraw/zinc/05/34/72/343053472.db2.gz HWCXVWLLMLROAC-MRVPVSSYSA-N 1 1 174.244 -1.413 40 0 AAABMO C[C@H]1C[NH2+][C@@H]2C(=O)NC(=O)N[C@@H]2N1 22589949 343081570 /nfs/dbraw/zinc/08/15/70/343081570.db2.gz XYLXQPWBEAJZGS-YUPRTTJUSA-N 1 1 184.199 -1.694 40 0 AAABMO C[C@H]1C[NH2+][C@H]2C(=O)NC(=O)N[C@@H]2N1 22589936 343081851 /nfs/dbraw/zinc/08/18/51/343081851.db2.gz XYLXQPWBEAJZGS-LMVFSUKVSA-N 1 1 184.199 -1.694 40 0 AAABMO C[NH+]1CCN(C[C@H](O)CO)CC1 22873478 343082368 /nfs/dbraw/zinc/08/23/68/343082368.db2.gz HWCXVWLLMLROAC-QMMMGPOBSA-N 1 1 174.244 -1.413 40 0 AAABMO C[N@@H+]1CC[C@@H](NC(=O)CN)C1 42548959 343246862 /nfs/dbraw/zinc/24/68/62/343246862.db2.gz CYXORPPMGMRFCQ-ZCFIWIBFSA-N 1 1 157.217 -1.235 40 0 AAABMO C[N@H+]1CC[C@@H](NC(=O)CN)C1 42548959 343246863 /nfs/dbraw/zinc/24/68/63/343246863.db2.gz CYXORPPMGMRFCQ-ZCFIWIBFSA-N 1 1 157.217 -1.235 40 0 AAABMO C[N@H+]1CC[C@H](NC(=O)CN)C1 42548956 343247066 /nfs/dbraw/zinc/24/70/66/343247066.db2.gz CYXORPPMGMRFCQ-LURJTMIESA-N 1 1 157.217 -1.235 40 0 AAABMO C[N@@H+]1CC[C@H](NC(=O)CN)C1 42548956 343247065 /nfs/dbraw/zinc/24/70/65/343247065.db2.gz CYXORPPMGMRFCQ-LURJTMIESA-N 1 1 157.217 -1.235 40 0 AAABMO CN(CCO)C[C@H](O)C[NH3+] 72209953 343563273 /nfs/dbraw/zinc/56/32/73/343563273.db2.gz YVRGQPMXGQHXPQ-ZCFIWIBFSA-N 1 1 148.206 -1.770 40 0 AAABMO CN(CCO)C[C@@H](O)C[NH3+] 72209954 343563494 /nfs/dbraw/zinc/56/34/94/343563494.db2.gz YVRGQPMXGQHXPQ-LURJTMIESA-N 1 1 148.206 -1.770 40 0 AAABMO C[N@@H+]1CCNC[C@H](C(N)=O)C1 72344417 343569763 /nfs/dbraw/zinc/56/97/63/343569763.db2.gz KWNUDOJCMRBAQL-LURJTMIESA-N 1 1 157.217 -1.377 40 0 AAABMO C[N@H+]1CCNC[C@H](C(N)=O)C1 72344417 343569766 /nfs/dbraw/zinc/56/97/66/343569766.db2.gz KWNUDOJCMRBAQL-LURJTMIESA-N 1 1 157.217 -1.377 40 0 AAABMO C[N@@H+]1CCNC[C@@H](C(N)=O)C1 72344418 343569971 /nfs/dbraw/zinc/56/99/71/343569971.db2.gz KWNUDOJCMRBAQL-ZCFIWIBFSA-N 1 1 157.217 -1.377 40 0 AAABMO C[N@H+]1CCNC[C@@H](C(N)=O)C1 72344418 343569972 /nfs/dbraw/zinc/56/99/72/343569972.db2.gz KWNUDOJCMRBAQL-ZCFIWIBFSA-N 1 1 157.217 -1.377 40 0 AAABMO CNC(=O)Cc1noc(C[NH3+])n1 95095727 343681155 /nfs/dbraw/zinc/68/11/55/343681155.db2.gz QMFZCTKFQWSTAI-UHFFFAOYSA-N 1 1 170.172 -1.183 40 0 AAABMO CN(C)C(=O)C[N@@H+]1C[C@@H]2CON[C@@H]2C1 96082166 343694422 /nfs/dbraw/zinc/69/44/22/343694422.db2.gz QXYITFYQPNVKTF-HTQZYQBOSA-N 1 1 199.254 -1.090 40 0 AAABMO CN(C)C(=O)C[N@H+]1C[C@@H]2CON[C@@H]2C1 96082166 343694423 /nfs/dbraw/zinc/69/44/23/343694423.db2.gz QXYITFYQPNVKTF-HTQZYQBOSA-N 1 1 199.254 -1.090 40 0 AAABMO N[C@H](CO)C[N@@H+]1CCC[C@H]1CO 96523464 343698284 /nfs/dbraw/zinc/69/82/84/343698284.db2.gz KQMSOWNKNUEDOM-YUMQZZPRSA-N 1 1 174.244 -1.237 40 0 AAABMO N[C@H](CO)C[N@H+]1CCC[C@H]1CO 96523464 343698285 /nfs/dbraw/zinc/69/82/85/343698285.db2.gz KQMSOWNKNUEDOM-YUMQZZPRSA-N 1 1 174.244 -1.237 40 0 AAABMO CN1CC[NH+]([C@@H]2COC[C@H]2O)CC1 104508112 343731764 /nfs/dbraw/zinc/73/17/64/343731764.db2.gz PODNKJOFHSWGIQ-RKDXNWHRSA-N 1 1 186.255 -1.007 40 0 AAABMO C[NH+]1CCN([C@@H]2COC[C@H]2O)CC1 104508112 343731767 /nfs/dbraw/zinc/73/17/67/343731767.db2.gz PODNKJOFHSWGIQ-RKDXNWHRSA-N 1 1 186.255 -1.007 40 0 AAABMO CN(C)C(=O)C[N@@H+]1C[C@H]2CON[C@H]2C1 107803030 343749980 /nfs/dbraw/zinc/74/99/80/343749980.db2.gz QXYITFYQPNVKTF-YUMQZZPRSA-N 1 1 199.254 -1.090 40 0 AAABMO CN(C)C(=O)C[N@H+]1C[C@H]2CON[C@H]2C1 107803030 343749982 /nfs/dbraw/zinc/74/99/82/343749982.db2.gz QXYITFYQPNVKTF-YUMQZZPRSA-N 1 1 199.254 -1.090 40 0 AAABMO C[N@@H+](CO)CCO 116926328 343771707 /nfs/dbraw/zinc/77/17/07/343771707.db2.gz AUOFPACQYVPZAM-UHFFFAOYSA-N 1 1 105.137 -1.140 40 0 AAABMO CN1CC[NH+]([C@@H]2COC[C@@H]2O)CC1 204914766 344369937 /nfs/dbraw/zinc/36/99/37/344369937.db2.gz PODNKJOFHSWGIQ-BDAKNGLRSA-N 1 1 186.255 -1.007 40 0 AAABMO C[NH+]1CCN([C@@H]2COC[C@@H]2O)CC1 204914766 344369939 /nfs/dbraw/zinc/36/99/39/344369939.db2.gz PODNKJOFHSWGIQ-BDAKNGLRSA-N 1 1 186.255 -1.007 40 0 AAABMO CN1CC[NH+]([C@H]2COC[C@@H]2O)CC1 204914779 344370056 /nfs/dbraw/zinc/37/00/56/344370056.db2.gz PODNKJOFHSWGIQ-IUCAKERBSA-N 1 1 186.255 -1.007 40 0 AAABMO C[NH+]1CCN([C@H]2COC[C@@H]2O)CC1 204914779 344370058 /nfs/dbraw/zinc/37/00/58/344370058.db2.gz PODNKJOFHSWGIQ-IUCAKERBSA-N 1 1 186.255 -1.007 40 0 AAABMO CN1CC[NH+]([C@H]2COC[C@H]2O)CC1 204914800 344370234 /nfs/dbraw/zinc/37/02/34/344370234.db2.gz PODNKJOFHSWGIQ-DTWKUNHWSA-N 1 1 186.255 -1.007 40 0 AAABMO C[NH+]1CCN([C@H]2COC[C@H]2O)CC1 204914800 344370237 /nfs/dbraw/zinc/37/02/37/344370237.db2.gz PODNKJOFHSWGIQ-DTWKUNHWSA-N 1 1 186.255 -1.007 40 0 AAABMO C[C@H]1COC[C@H](C(N)=O)[NH2+]1 215393902 344388839 /nfs/dbraw/zinc/38/88/39/344388839.db2.gz DRLVZCHGWVVPME-CRCLSJGQSA-N 1 1 144.174 -1.151 40 0 AAABMO CN1CCN(C2(C[NH3+])COC2)CC1 219183551 344420981 /nfs/dbraw/zinc/42/09/81/344420981.db2.gz LIHVKWILMKNTDP-UHFFFAOYSA-N 1 1 185.271 -1.039 40 0 AAABMO CN(C)C(=O)C[N@@H+]1C[C@@H]2CON[C@H]2C1 248019184 344827343 /nfs/dbraw/zinc/82/73/43/344827343.db2.gz QXYITFYQPNVKTF-SFYZADRCSA-N 1 1 199.254 -1.090 40 0 AAABMO CN(C)C(=O)C[N@H+]1C[C@@H]2CON[C@H]2C1 248019184 344827345 /nfs/dbraw/zinc/82/73/45/344827345.db2.gz QXYITFYQPNVKTF-SFYZADRCSA-N 1 1 199.254 -1.090 40 0 AAABMO C[C@H](CO)[NH2+]C1CS(=O)(=O)C1 307064794 345788942 /nfs/dbraw/zinc/78/89/42/345788942.db2.gz QLJAFOLPQHKWPM-RXMQYKEDSA-N 1 1 179.241 -1.246 40 0 AAABMO C[C@@H](CO)[NH2+]C1CS(=O)(=O)C1 307064795 345789247 /nfs/dbraw/zinc/78/92/47/345789247.db2.gz QLJAFOLPQHKWPM-YFKPBYRVSA-N 1 1 179.241 -1.246 40 0 AAABMO O=C1C[C@H](C[N@@H+]2CCNC(=O)C2)CN1 390827689 346573326 /nfs/dbraw/zinc/57/33/26/346573326.db2.gz JCFOKEURBHRWSG-ZETCQYMHSA-N 1 1 197.238 -1.446 40 0 AAABMO O=C1C[C@H](C[N@H+]2CCNC(=O)C2)CN1 390827689 346573331 /nfs/dbraw/zinc/57/33/31/346573331.db2.gz JCFOKEURBHRWSG-ZETCQYMHSA-N 1 1 197.238 -1.446 40 0 AAABMO C[N@@H+]1C[C@@H]2COCCN2C2(CNC2)C1 604381890 346962713 /nfs/dbraw/zinc/96/27/13/346962713.db2.gz TYNLTHNNUPCDAT-SECBINFHSA-N 1 1 197.282 -1.025 40 0 biogenic,in-vitro AAABMO C[N@H+]1C[C@@H]2COCCN2C2(CNC2)C1 604381890 346962715 /nfs/dbraw/zinc/96/27/15/346962715.db2.gz TYNLTHNNUPCDAT-SECBINFHSA-N 1 1 197.282 -1.025 40 0 biogenic,in-vitro AAABMO O[C@@H]1[C@@H](O)[C@H](O)C[N@@H+]2CC[C@@H](O)[C@@H]12 901326 351283041 /nfs/dbraw/zinc/28/30/41/351283041.db2.gz JDVVGAQPNNXQDW-HEIBUPTGSA-N 1 1 189.211 -2.482 40 0 in-vitro AAABMO OCC[NH+](CO)CCO 1590821 351289332 /nfs/dbraw/zinc/28/93/32/351289332.db2.gz LTGSEYCAANRRBN-UHFFFAOYSA-N 1 1 135.163 -1.777 40 0 AAABMO O[C@H]1CCC[N@@H+]2C[C@@H](O)[C@@H](O)[C@H]12 1612537 351290725 /nfs/dbraw/zinc/29/07/25/351290725.db2.gz FXUAIOOAOAVCGD-FKSUSPILSA-N 1 1 173.212 -1.453 40 0 biogenic,in-vivo AAABMO O[C@H]1C[N@@H+]2CC[C@@H](O)[C@H]2[C@@H](O)[C@H]1O 1612534 351290728 /nfs/dbraw/zinc/29/07/28/351290728.db2.gz JDVVGAQPNNXQDW-IMFYSGRJSA-N 1 1 189.211 -2.482 40 0 AAABMO O[C@H]1CCC[N@@H+]2C[C@@H](O)[C@@H](O)[C@@H]12 3875040 351322842 /nfs/dbraw/zinc/32/28/42/351322842.db2.gz FXUAIOOAOAVCGD-LXGUWJNJSA-N 1 1 173.212 -1.453 40 0 biogenic AAABMO O[C@H]1[C@H](O)C[N@@H+]2CC[C@@H](O)[C@H]2[C@H]1O 3871901 351321683 /nfs/dbraw/zinc/32/16/83/351321683.db2.gz JDVVGAQPNNXQDW-QQGCVABSSA-N 1 1 189.211 -2.482 40 0 AAABMO Nc1nc(N)[nH+]c(N2CC2)n1 5134150 351339465 /nfs/dbraw/zinc/33/94/65/351339465.db2.gz OAGJLNAHDCKBMO-UHFFFAOYSA-N 1 1 152.161 -1.144 40 0 AAABMO OCCCN1CC[NH+](CCO)CC1 19364928 351389656 /nfs/dbraw/zinc/38/96/56/351389656.db2.gz AVUAFDALFXEMPT-UHFFFAOYSA-N 1 1 188.271 -1.021 40 0 AAABMO C[C@@H]1C[NH2+][C@@H]2C(=O)NC(=O)N[C@@H]2N1 22589943 351413147 /nfs/dbraw/zinc/41/31/47/351413147.db2.gz XYLXQPWBEAJZGS-WISUUJSJSA-N 1 1 184.199 -1.694 40 0 AAABMO C[C@@H]1C[NH2+][C@H]2C(=O)NC(=O)N[C@@H]2N1 22589930 351413612 /nfs/dbraw/zinc/41/36/12/351413612.db2.gz XYLXQPWBEAJZGS-WDCZJNDASA-N 1 1 184.199 -1.694 40 0 AAABMO OC[C@H]1[NH2+][C@H](O)[C@H](O)[C@@H](O)[C@H]1O 28538053 351422146 /nfs/dbraw/zinc/42/21/46/351422146.db2.gz BGMYHTUCJVZIRP-FPRJBGLDSA-N 1 1 179.172 -3.648 40 0 in-vitro AAABMO OC[C@H]1[NH2+][C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 33753447 351432657 /nfs/dbraw/zinc/43/26/57/351432657.db2.gz BGMYHTUCJVZIRP-PHYPRBDBSA-N 1 1 179.172 -3.648 40 0 in-vitro AAABMO OC[C@H]1CN2CC[NH+]1CC2 34621656 351444367 /nfs/dbraw/zinc/44/43/67/351444367.db2.gz MPJZCYUPWINKPK-SSDOTTSWSA-N 1 1 142.202 -1.022 40 0 AAABMO OC[C@H]1C[NH+]2CCN1CC2 34621656 351444368 /nfs/dbraw/zinc/44/43/68/351444368.db2.gz MPJZCYUPWINKPK-SSDOTTSWSA-N 1 1 142.202 -1.022 40 0 AAABMO OCCNC[NH2+]CCO 36646473 351457642 /nfs/dbraw/zinc/45/76/42/351457642.db2.gz XZJUASXMYAARPY-UHFFFAOYSA-N 1 1 134.179 -1.892 40 0 AAABMO O[C@@H]1[C@@H](O)[C@H]2[C@H](O)CC[N@H+]2C[C@H]1O 71789633 351614176 /nfs/dbraw/zinc/61/41/76/351614176.db2.gz JDVVGAQPNNXQDW-YQXRAVKXSA-N 1 1 189.211 -2.482 40 0 in-vitro AAABMO CC(C)C(=O)N1CC[NH2+]C[C@H]1C(N)=O 84023080 351648296 /nfs/dbraw/zinc/64/82/96/351648296.db2.gz OGXGFQJSISVPIM-ZETCQYMHSA-N 1 1 199.254 -1.072 40 0 AAABMO CC(C)C(=O)N1CC[NH2+]C[C@@H]1C(N)=O 84023078 351649002 /nfs/dbraw/zinc/64/90/02/351649002.db2.gz OGXGFQJSISVPIM-SSDOTTSWSA-N 1 1 199.254 -1.072 40 0 AAABMO [NH3+]C12C[NH2+]C(C(=O)[O-])(C1)C2 575421981 352198933 /nfs/dbraw/zinc/19/89/33/352198933.db2.gz DRSDNLAXQXMQGV-UHFFFAOYSA-N 1 1 142.158 -1.096 40 0 AAABMO O[C@H]1CNCC[NH2+]1 59638409 371638064 /nfs/dbraw/zinc/63/80/64/371638064.db2.gz UCZIPIUJGGENPL-BYPYZUCNSA-N 1 1 102.137 -1.502 40 0 AAABMO O[C@@H]1CNCC[NH2+]1 59638408 371638838 /nfs/dbraw/zinc/63/88/38/371638838.db2.gz UCZIPIUJGGENPL-SCSAIBSYSA-N 1 1 102.137 -1.502 40 0 AAABMO O=S1(=O)CC([NH2+]C[C@H](O)CO)C1 380227263 1224319063 /nfs/dbraw/zinc/31/90/63/1224319063.db2.gz OYFYFKKZPNNQDE-LURJTMIESA-N 1 1 195.240 -2.274 40 0 AAABMO