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@@H]1C[C@H]1NC(=O)[C@H]([NH3+])CC(N)=O 52289368 571677126 /nfs/dbraw/zinc/67/71/26/571677126.db2.gz NNUXZLWVHJYBCN-HSUXUTPPSA-N 1 1 185.227 -1.286 10 0 AAAEMO O[C@@H]1C[C@@H]2[C@@H](O)[C@H](O)C[N@H+]2C1 38950861 571677295 /nfs/dbraw/zinc/67/72/95/571677295.db2.gz XJDUYDXRNMJERX-DBRKOABJSA-N 1 1 159.185 -1.843 10 0 AAAEMO C[C@@H]1C[C@@H]1NC(=O)[C@H]([NH3+])CC(N)=O 52289364 571677474 /nfs/dbraw/zinc/67/74/74/571677474.db2.gz NNUXZLWVHJYBCN-PBXRRBTRSA-N 1 1 185.227 -1.286 10 0 AAAEMO C[N@H+]1C[C@H](O)[C@H](O)[C@@H]1[C@H](O)CO 138774415 571692299 /nfs/dbraw/zinc/69/22/99/571692299.db2.gz RVHKEUIYGMIGOM-VZFHVOOUSA-N 1 1 177.200 -2.625 10 0 AAAEMO O[C@H]1C[N@H+]2CCC[C@@H](O)[C@@H]2[C@H]1O 391933 571695658 /nfs/dbraw/zinc/69/56/58/571695658.db2.gz FXUAIOOAOAVCGD-CWKFCGSDSA-N 1 1 173.212 -1.453 10 0 AAAEMO C[N@@H+]1[C@H]2CC[C@@H]1[C@H](N)C(=O)[C@@H]2N 22594545 571696623 /nfs/dbraw/zinc/69/66/23/571696623.db2.gz NMDWWLSXFMIUPH-RNGGSSJXSA-N 1 1 169.228 -1.314 10 0 AAAEMO C[N@H+]1[C@H]2CC[C@@H]1[C@H](N)C(=O)[C@@H]2N 22594545 571696628 /nfs/dbraw/zinc/69/66/28/571696628.db2.gz NMDWWLSXFMIUPH-RNGGSSJXSA-N 1 1 169.228 -1.314 10 0 AAAEMO C[N@@H+](C(CO)CO)[C@@H]1CCNC1=O 687716588 571697107 /nfs/dbraw/zinc/69/71/07/571697107.db2.gz OXKFTIJIUMVCJH-SSDOTTSWSA-N 1 1 188.227 -1.840 10 0 AAAEMO C[N@@H+](C(CO)CO)[C@H]1CCNC1=O 687716589 571698315 /nfs/dbraw/zinc/69/83/15/571698315.db2.gz OXKFTIJIUMVCJH-ZETCQYMHSA-N 1 1 188.227 -1.840 10 0 AAAEMO O=C1C[C@@H]([N@H+](CCO)C2CC2)C(=O)N1 106386681 571709236 /nfs/dbraw/zinc/70/92/36/571709236.db2.gz CWCWPWXZMZZLBG-SSDOTTSWSA-N 1 1 198.222 -1.142 10 0 AAAEMO O=C1C[C@@H]([N@@H+](CCO)C2CC2)C(=O)N1 106386681 571709240 /nfs/dbraw/zinc/70/92/40/571709240.db2.gz CWCWPWXZMZZLBG-SSDOTTSWSA-N 1 1 198.222 -1.142 10 0 AAAEMO O[C@H]1CN[C@@H]2[C@@H]1[NH2+]C[C@H]2O 23164318 571710594 /nfs/dbraw/zinc/71/05/94/571710594.db2.gz OOMWPASAEILAQT-GUCUJZIJSA-N 1 1 144.174 -2.348 10 0 AAAEMO C[N@H+]1CCN[C@@H](C(=O)NCCO)C1 214100098 571713736 /nfs/dbraw/zinc/71/37/36/571713736.db2.gz BYBYIAPFKPWNMQ-SSDOTTSWSA-N 1 1 187.243 -2.002 10 0 AAAEMO CN1CC[NH2+][C@@H](C(=O)NCCO)C1 214100098 571713739 /nfs/dbraw/zinc/71/37/39/571713739.db2.gz BYBYIAPFKPWNMQ-SSDOTTSWSA-N 1 1 187.243 -2.002 10 0 AAAEMO C[C@H](CN[C@@H]1CC(=O)NC1=O)[NH+](C)C 38089035 571714012 /nfs/dbraw/zinc/71/40/12/571714012.db2.gz NVMVMDXVIVTDSX-RNFRBKRXSA-N 1 1 199.254 -1.059 10 0 AAAEMO C[N@H+]1CCN[C@H](C(=O)NCCO)C1 214100041 571715929 /nfs/dbraw/zinc/71/59/29/571715929.db2.gz BYBYIAPFKPWNMQ-ZETCQYMHSA-N 1 1 187.243 -2.002 10 0 AAAEMO CN1CC[NH2+][C@H](C(=O)NCCO)C1 214100041 571715931 /nfs/dbraw/zinc/71/59/31/571715931.db2.gz BYBYIAPFKPWNMQ-ZETCQYMHSA-N 1 1 187.243 -2.002 10 0 AAAEMO NC(=O)[C@@H](N)C[N@H+]1CCC[C@H]1CO 134208537 571717787 /nfs/dbraw/zinc/71/77/87/571717787.db2.gz YOBRGKMMKQGXIO-BQBZGAKWSA-N 1 1 187.243 -1.744 10 0 AAAEMO NC(=O)[C@@H](N)C[N@H+]1CCC[C@@H]1CO 134208423 571718110 /nfs/dbraw/zinc/71/81/10/571718110.db2.gz YOBRGKMMKQGXIO-RQJHMYQMSA-N 1 1 187.243 -1.744 10 0 AAAEMO C[C@H](O)[C@H]([NH3+])CNC(=O)c1cnn[nH]1 70647761 571720336 /nfs/dbraw/zinc/72/03/36/571720336.db2.gz ZUNJXAZBOJWUCM-CRCLSJGQSA-N 1 1 199.214 -1.757 10 0 AAAEMO C[C@H](O)[C@H]([NH3+])CNC(=O)c1ncn[nH]1 70647861 571720417 /nfs/dbraw/zinc/72/04/17/571720417.db2.gz IBSMYRUMPVVPMU-CRCLSJGQSA-N 1 1 199.214 -1.757 10 0 AAAEMO C[C@H](O)[C@H]([NH3+])CNC(=O)c1nc[nH]n1 70647861 571720418 /nfs/dbraw/zinc/72/04/18/571720418.db2.gz IBSMYRUMPVVPMU-CRCLSJGQSA-N 1 1 199.214 -1.757 10 0 AAAEMO [NH3+]CC(=O)NCCc1nc[nH]n1 70646602 571720639 /nfs/dbraw/zinc/72/06/39/571720639.db2.gz HLGMWJLFAVEWTM-UHFFFAOYSA-N 1 1 169.188 -1.578 10 0 AAAEMO [NH3+]CC(=O)NCCCc1nc[nH]n1 70646566 571720707 /nfs/dbraw/zinc/72/07/07/571720707.db2.gz SFZUWBPYEMPUGX-UHFFFAOYSA-N 1 1 183.215 -1.188 10 0 AAAEMO C[NH2+]CC(=O)N(C)Cc1nnc[nH]1 70645653 571721227 /nfs/dbraw/zinc/72/12/27/571721227.db2.gz OBTVUTVVYNQHBD-UHFFFAOYSA-N 1 1 183.215 -1.018 10 0 AAAEMO C[C@@H](O)[C@H]([NH3+])CNC(=O)c1ncn[nH]1 70647862 571721489 /nfs/dbraw/zinc/72/14/89/571721489.db2.gz IBSMYRUMPVVPMU-RFZPGFLSSA-N 1 1 199.214 -1.757 10 0 AAAEMO C[C@@H](O)[C@H]([NH3+])CNC(=O)c1nc[nH]n1 70647862 571721491 /nfs/dbraw/zinc/72/14/91/571721491.db2.gz IBSMYRUMPVVPMU-RFZPGFLSSA-N 1 1 199.214 -1.757 10 0 AAAEMO C[C@H](O)[C@@H]([NH3+])CNC(=O)c1cnn[nH]1 70647763 571721609 /nfs/dbraw/zinc/72/16/09/571721609.db2.gz ZUNJXAZBOJWUCM-WHFBIAKZSA-N 1 1 199.214 -1.757 10 0 AAAEMO C[C@@H](O)[C@@H]([NH3+])CNC(=O)c1cnn[nH]1 70647764 571721629 /nfs/dbraw/zinc/72/16/29/571721629.db2.gz ZUNJXAZBOJWUCM-UHNVWZDZSA-N 1 1 199.214 -1.757 10 0 AAAEMO C[C@@H](O)[C@@H]([NH3+])CNC(=O)c1ncn[nH]1 70647864 571721683 /nfs/dbraw/zinc/72/16/83/571721683.db2.gz IBSMYRUMPVVPMU-UHNVWZDZSA-N 1 1 199.214 -1.757 10 0 AAAEMO C[C@@H](O)[C@@H]([NH3+])CNC(=O)c1nc[nH]n1 70647864 571721685 /nfs/dbraw/zinc/72/16/85/571721685.db2.gz IBSMYRUMPVVPMU-UHNVWZDZSA-N 1 1 199.214 -1.757 10 0 AAAEMO C[C@@H](O)[C@H]([NH3+])CNC(=O)c1cnn[nH]1 70647762 571721706 /nfs/dbraw/zinc/72/17/06/571721706.db2.gz ZUNJXAZBOJWUCM-RFZPGFLSSA-N 1 1 199.214 -1.757 10 0 AAAEMO C[C@H](O)[C@@H]([NH3+])CNC(=O)c1ncn[nH]1 70647863 571721730 /nfs/dbraw/zinc/72/17/30/571721730.db2.gz IBSMYRUMPVVPMU-WHFBIAKZSA-N 1 1 199.214 -1.757 10 0 AAAEMO C[C@H](O)[C@@H]([NH3+])CNC(=O)c1nc[nH]n1 70647863 571721731 /nfs/dbraw/zinc/72/17/31/571721731.db2.gz IBSMYRUMPVVPMU-WHFBIAKZSA-N 1 1 199.214 -1.757 10 0 AAAEMO NC(=O)C[C@H]1CC[N@@H+](CC(N)=O)C1 139576064 571721975 /nfs/dbraw/zinc/72/19/75/571721975.db2.gz VJBMZFLBFXTGRG-ZCFIWIBFSA-N 1 1 185.227 -1.331 10 0 AAAEMO CN(Cc1nnc[nH]1)C(=O)C[NH3+] 70645652 571722129 /nfs/dbraw/zinc/72/21/29/571722129.db2.gz UWKIRLOJYZYOPN-UHFFFAOYSA-N 1 1 169.188 -1.278 10 0 AAAEMO OC1C2CNCC1C[NH2+]C2 24111518 571728071 /nfs/dbraw/zinc/72/80/71/571728071.db2.gz SKKZAEPNJBCQLZ-UHFFFAOYSA-N 1 1 142.202 -1.214 10 0 AAAEMO O=C(NC1[C@@H]2C[NH2+]C[C@H]12)c1cnn[nH]1 70842244 571732065 /nfs/dbraw/zinc/73/20/65/571732065.db2.gz BUTFGFWBRVZUDN-VAPWPJCZSA-N 1 1 193.210 -1.248 10 0 AAAEMO Cn1ccnc1C[NH2+]C[C@H](O)CO 70853543 571731999 /nfs/dbraw/zinc/73/19/99/571731999.db2.gz AKQLQATXCKPOGM-ZETCQYMHSA-N 1 1 185.227 -1.137 10 0 AAAEMO [NH3+]CCCNC(=O)c1cnn[nH]1 70842488 571732226 /nfs/dbraw/zinc/73/22/26/571732226.db2.gz LULRFZXBCWFBTJ-UHFFFAOYSA-N 1 1 169.188 -1.117 10 0 AAAEMO CNC(=O)C[C@@H]1CN(C(C)=O)CC[NH2+]1 214279285 571742630 /nfs/dbraw/zinc/74/26/30/571742630.db2.gz MISUMIUXCOSEQA-MRVPVSSYSA-N 1 1 199.254 -1.057 10 0 AAAEMO NC(=O)C1([NH2+]C2CCC2)CNC1 712300778 571740353 /nfs/dbraw/zinc/74/03/53/571740353.db2.gz QJECKXRLTGXRGL-UHFFFAOYSA-N 1 1 169.228 -1.044 10 0 AAAEMO OCC1=CC[N@H+]2C[C@H](O)[C@H](O)[C@@H]12 899205 571740955 /nfs/dbraw/zinc/74/09/55/571740955.db2.gz VMWCRDCGNVMCGJ-RNJXMRFFSA-N 1 1 171.196 -1.675 10 0 biogenic AAAEMO CNC(=O)C[C@H]1CN(C(C)=O)CC[NH2+]1 214279344 571741345 /nfs/dbraw/zinc/74/13/45/571741345.db2.gz MISUMIUXCOSEQA-QMMMGPOBSA-N 1 1 199.254 -1.057 10 0 AAAEMO COC(=O)C[C@H](O)[C@H]([NH3+])C(=O)OC 13353832 571743437 /nfs/dbraw/zinc/74/34/37/571743437.db2.gz OIZZMMLBNPYBPZ-NJGYIYPDSA-N 1 1 191.183 -1.589 10 0 AAAEMO COC(=O)C[C@@H](O)[C@@H]([NH3+])C(=O)OC 13353843 571743552 /nfs/dbraw/zinc/74/35/52/571743552.db2.gz OIZZMMLBNPYBPZ-INEUFUBQSA-N 1 1 191.183 -1.589 10 0 AAAEMO COC(=O)C[C@@H](O)[C@H]([NH3+])C(=O)OC 13353835 571743593 /nfs/dbraw/zinc/74/35/93/571743593.db2.gz OIZZMMLBNPYBPZ-XINAWCOVSA-N 1 1 191.183 -1.589 10 0 AAAEMO COC(=O)C[C@H](O)[C@@H]([NH3+])C(=O)OC 13353839 571743812 /nfs/dbraw/zinc/74/38/12/571743812.db2.gz OIZZMMLBNPYBPZ-UJURSFKZSA-N 1 1 191.183 -1.589 10 0 AAAEMO COC(=O)[C@@](C)(O)C[N@@H+](C)CCO 70714307 571744524 /nfs/dbraw/zinc/74/45/24/571744524.db2.gz OSURXPJDDBZLAD-QMMMGPOBSA-N 1 1 191.227 -1.166 10 0 AAAEMO C[C@H]1NC[NH2+][C@H]1CO 140850546 571744979 /nfs/dbraw/zinc/74/49/79/571744979.db2.gz KZKBPGVEFUJFMK-UHNVWZDZSA-N 1 1 116.164 -1.114 10 0 AAAEMO COC(=O)[C@](C)(O)C[N@@H+](C)CCO 70714306 571744991 /nfs/dbraw/zinc/74/49/91/571744991.db2.gz OSURXPJDDBZLAD-MRVPVSSYSA-N 1 1 191.227 -1.166 10 0 AAAEMO C[C@@H]1NC[NH2+][C@H]1CO 140850721 571746313 /nfs/dbraw/zinc/74/63/13/571746313.db2.gz KZKBPGVEFUJFMK-WHFBIAKZSA-N 1 1 116.164 -1.114 10 0 AAAEMO N[C@@H]1NC(=O)C[C@@H]([NH3+])N1 205026156 571749234 /nfs/dbraw/zinc/74/92/34/571749234.db2.gz AVWNJKMVOWYLGJ-OKKQSCSOSA-N 1 1 130.151 -2.377 10 0 AAAEMO N[C@H]1NC(=O)C[C@@H]([NH3+])N1 205026194 571750139 /nfs/dbraw/zinc/75/01/39/571750139.db2.gz AVWNJKMVOWYLGJ-ZAFYKAAXSA-N 1 1 130.151 -2.377 10 0 AAAEMO Nc1nc(N)c(N)c(CO)[nH+]1 204981200 571750897 /nfs/dbraw/zinc/75/08/97/571750897.db2.gz SGFSNELOTYRDBY-UHFFFAOYSA-N 1 1 155.161 -1.285 10 0 AAAEMO OCC[C@H]1[C@@H](O)[C@H](O)C[N@H+]1CCO 13840516 571752259 /nfs/dbraw/zinc/75/22/59/571752259.db2.gz AJGUOLSPZUDNSA-XLPZGREQSA-N 1 1 191.227 -2.233 10 0 AAAEMO N[C@H]1NC(=O)C[C@H]([NH3+])N1 205026176 571751570 /nfs/dbraw/zinc/75/15/70/571751570.db2.gz AVWNJKMVOWYLGJ-VVJJHMBFSA-N 1 1 130.151 -2.377 10 0 AAAEMO C[N@@H+](CC(N)=O)CC(N)=S 37251032 571759586 /nfs/dbraw/zinc/75/95/86/571759586.db2.gz HULDOSZYFUWTTN-UHFFFAOYSA-N 1 1 161.230 -1.310 10 0 AAAEMO O[C@H]1CC[N@H+]2C[C@@H](O)[C@@H](O)[C@@H](O)[C@H]12 26252147 571766221 /nfs/dbraw/zinc/76/62/21/571766221.db2.gz JDVVGAQPNNXQDW-YMVPXFTJSA-N 1 1 189.211 -2.482 10 0 AAAEMO C[C@@H]1[NH+]=C(NN)[C@@H](O)[C@H](O)[C@@H]1O 26573752 571767008 /nfs/dbraw/zinc/76/70/08/571767008.db2.gz PHISFBZZDKKORQ-RSJOWCBRSA-N 1 1 175.188 -2.667 10 0 AAAEMO C[C@H]1[NH+]=C(NN)[C@@H](O)[C@H](O)[C@H]1O 26573761 571768761 /nfs/dbraw/zinc/76/87/61/571768761.db2.gz PHISFBZZDKKORQ-LECHCGJUSA-N 1 1 175.188 -2.667 10 0 AAAEMO CNC(=O)NCCNCC1C[NH2+]C1 710837950 571769935 /nfs/dbraw/zinc/76/99/35/571769935.db2.gz HXFXIIQETJQRDH-UHFFFAOYSA-N 1 1 186.259 -1.276 10 0 AAAEMO C[N@H+](CCn1ccc(N)n1)CC(N)=O 70945791 571770319 /nfs/dbraw/zinc/77/03/19/571770319.db2.gz NMKKMVHDNSFXKL-UHFFFAOYSA-N 1 1 197.242 -1.118 10 0 AAAEMO C[N@@H+](CCn1ccc(N)n1)CC(N)=O 70945791 571770323 /nfs/dbraw/zinc/77/03/23/571770323.db2.gz NMKKMVHDNSFXKL-UHFFFAOYSA-N 1 1 197.242 -1.118 10 0 AAAEMO C[C@H]1[NH+]=C(NN)[C@@H](O)[C@H](O)[C@@H]1O 26573755 571770380 /nfs/dbraw/zinc/77/03/80/571770380.db2.gz PHISFBZZDKKORQ-AIHAYLRMSA-N 1 1 175.188 -2.667 10 0 AAAEMO C[C@@H]1[NH+]=C(NN)[C@@H](O)[C@H](O)[C@H]1O 26573758 571770967 /nfs/dbraw/zinc/77/09/67/571770967.db2.gz PHISFBZZDKKORQ-KLVWXMOXSA-N 1 1 175.188 -2.667 10 0 AAAEMO C[C@@](N)(CC(N)=O)C1C[NH2+]C1 18677875 571771711 /nfs/dbraw/zinc/77/17/11/571771711.db2.gz CIMRTTBFFHPRJR-SSDOTTSWSA-N 1 1 157.217 -1.201 10 0 AAAEMO C[C@](N)(CC(N)=O)C1C[NH2+]C1 18677877 571772735 /nfs/dbraw/zinc/77/27/35/571772735.db2.gz CIMRTTBFFHPRJR-ZETCQYMHSA-N 1 1 157.217 -1.201 10 0 AAAEMO OC[C@H]1[C@H](O)[C@@H](O)[C@@H]2[C@@H](O)CC[N@@H+]12 1492938 571773786 /nfs/dbraw/zinc/77/37/86/571773786.db2.gz AIQMLBKBQCVDEY-WXUMCUSRSA-N 1 1 189.211 -2.482 10 0 AAAEMO C[C@@H](O)C[N@H+]1CC[C@@H](O)[C@@H](O)C1 687800400 571776312 /nfs/dbraw/zinc/77/63/12/571776312.db2.gz NMHBHMDIGJBVAV-PRJMDXOYSA-N 1 1 175.228 -1.205 10 0 AAAEMO O[C@H]1C[N@@H+]2CC[C@H](O)[C@H]2[C@@H](O)[C@H]1O 1612533 571777705 /nfs/dbraw/zinc/77/77/05/571777705.db2.gz JDVVGAQPNNXQDW-DMHSOCPYSA-N 1 1 189.211 -2.482 10 0 AAAEMO C[C@H](O)C[N@H+]1CC[C@@H](O)[C@@H](O)C1 687800401 571778161 /nfs/dbraw/zinc/77/81/61/571778161.db2.gz NMHBHMDIGJBVAV-RNJXMRFFSA-N 1 1 175.228 -1.205 10 0 AAAEMO O[C@H]1CC[N@@H+]2CC[C@@H](O)[C@@H]2[C@H]1O 1622688 571778829 /nfs/dbraw/zinc/77/88/29/571778829.db2.gz UOCBJSROECMAOQ-CWKFCGSDSA-N 1 1 173.212 -1.453 10 0 AAAEMO C[C@H]([NH3+])C(=O)OC[C@@H](O)CO 39072948 571779938 /nfs/dbraw/zinc/77/99/38/571779938.db2.gz XFGOYBHCRRBKHR-WHFBIAKZSA-N 1 1 163.173 -1.770 10 0 AAAEMO [NH3+]C[C@@H]([NH2+]C1(CO)CC1)C(=O)[O-] 301009385 571780646 /nfs/dbraw/zinc/78/06/46/571780646.db2.gz LTSPWPJZUQAPIK-RXMQYKEDSA-N 1 1 174.200 -1.487 10 0 AAAEMO [NH3+]C[C@H]([NH2+]C1(CO)CC1)C(=O)[O-] 301009388 571780795 /nfs/dbraw/zinc/78/07/95/571780795.db2.gz LTSPWPJZUQAPIK-YFKPBYRVSA-N 1 1 174.200 -1.487 10 0 AAAEMO C[C@@H](NC(N)=[NH2+])[C@@H]([NH3+])C(=O)[O-] 140117192 571782809 /nfs/dbraw/zinc/78/28/09/571782809.db2.gz KVMBYCOEANMYOZ-PWNYCUMCSA-N 1 1 160.177 -1.730 10 0 AAAEMO N[C@H](CO)C(=O)CC[NH3+] 140116772 571783016 /nfs/dbraw/zinc/78/30/16/571783016.db2.gz JFHDBZADPPEVRH-SCSAIBSYSA-N 1 1 132.163 -1.776 10 0 AAAEMO C[C@H](NC(N)=[NH2+])[C@@H]([NH3+])C(=O)[O-] 140117343 571785016 /nfs/dbraw/zinc/78/50/16/571785016.db2.gz KVMBYCOEANMYOZ-STHAYSLISA-N 1 1 160.177 -1.730 10 0 AAAEMO N[C@@H](CO)C(=O)CC[NH3+] 140116925 571785127 /nfs/dbraw/zinc/78/51/27/571785127.db2.gz JFHDBZADPPEVRH-BYPYZUCNSA-N 1 1 132.163 -1.776 10 0 AAAEMO C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)C[N@H+]1C 140144958 571785520 /nfs/dbraw/zinc/78/55/20/571785520.db2.gz ARIAWFPKUVJPLU-UCROKIRRSA-N 1 1 161.201 -1.597 10 0 AAAEMO C[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)C[N@H+]1C 140145125 571786101 /nfs/dbraw/zinc/78/61/01/571786101.db2.gz ARIAWFPKUVJPLU-YTLHQDLWSA-N 1 1 161.201 -1.597 10 0 AAAEMO NC(=O)[C@H](O)C[NH+]1CCOCC1 140181881 571786467 /nfs/dbraw/zinc/78/64/67/571786467.db2.gz WZSAQFZNQNSFFL-ZCFIWIBFSA-N 1 1 174.200 -1.835 10 0 AAAEMO NC(=O)[C@@H](O)C[NH+]1CCOCC1 140181741 571787984 /nfs/dbraw/zinc/78/79/84/571787984.db2.gz WZSAQFZNQNSFFL-LURJTMIESA-N 1 1 174.200 -1.835 10 0 AAAEMO O[C@@H]1C[NH2+][C@H]2CCN[C@H]21 140148702 571790044 /nfs/dbraw/zinc/79/00/44/571790044.db2.gz COQZVGVNCMEHRR-KVQBGUIXSA-N 1 1 128.175 -1.319 10 0 AAAEMO CNC(=[NH2+])NC(N)=O 2006078 571790279 /nfs/dbraw/zinc/79/02/79/571790279.db2.gz JHZLFAAUEHTQBY-UHFFFAOYSA-N 1 1 116.124 -1.191 10 0 AAAEMO O[C@@H]1C[NH2+][C@@H]2CCN[C@@H]12 140148420 571791295 /nfs/dbraw/zinc/79/12/95/571791295.db2.gz COQZVGVNCMEHRR-HSUXUTPPSA-N 1 1 128.175 -1.319 10 0 AAAEMO CNC(=O)CN(C)c1nnc(C[NH3+])o1 234367657 571791632 /nfs/dbraw/zinc/79/16/32/571791632.db2.gz AJGRKGVPIXFBOH-UHFFFAOYSA-N 1 1 199.214 -1.290 10 0 AAAEMO O=C1NCC[C@H]1[NH+](CCO)CCO 687801143 571792148 /nfs/dbraw/zinc/79/21/48/571792148.db2.gz YNGFMPIJTKDFMG-SSDOTTSWSA-N 1 1 188.227 -1.839 10 0 AAAEMO O=C1NCC[C@@H]1[NH+](CCO)CCO 687801144 571793119 /nfs/dbraw/zinc/79/31/19/571793119.db2.gz YNGFMPIJTKDFMG-ZETCQYMHSA-N 1 1 188.227 -1.839 10 0 AAAEMO CC(CO)(CO)CNCC1C[NH2+]C1 710861263 571795373 /nfs/dbraw/zinc/79/53/73/571795373.db2.gz LNAWKUPHMVTOEX-UHFFFAOYSA-N 1 1 188.271 -1.214 10 0 AAAEMO CN(C)CC[N@@H+]1C[C@@H](O)C[C@@H](O)C1 687801325 571796849 /nfs/dbraw/zinc/79/68/49/571796849.db2.gz VIDURKFRJGXPQX-DTORHVGOSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN(C)CC[N@H+]1C[C@@H](O)C[C@@H](O)C1 687801325 571796850 /nfs/dbraw/zinc/79/68/50/571796850.db2.gz VIDURKFRJGXPQX-DTORHVGOSA-N 1 1 188.271 -1.025 10 0 AAAEMO C(Cc1nn[nH]n1)NCC1C[NH2+]C1 710874508 571799332 /nfs/dbraw/zinc/79/93/32/571799332.db2.gz OKNNMNLSULIDMS-UHFFFAOYSA-N 1 1 182.231 -1.449 10 0 AAAEMO [NH3+]C[C@H]([NH2+][C@@H]1CCOC1)C(=O)[O-] 301022153 571800578 /nfs/dbraw/zinc/80/05/78/571800578.db2.gz NTYLWPDNXIGUKI-RITPCOANSA-N 1 1 174.200 -1.223 10 0 AAAEMO C[C@](O)(CO)C[NH2+][C@H](C[NH3+])C(=O)[O-] 301023974 571800818 /nfs/dbraw/zinc/80/08/18/571800818.db2.gz OOKJCBGQIFPTBX-IYSWYEEDSA-N 1 1 192.215 -2.269 10 0 AAAEMO C[C@@](O)(CO)C[NH2+][C@H](C[NH3+])C(=O)[O-] 301023976 571801462 /nfs/dbraw/zinc/80/14/62/571801462.db2.gz OOKJCBGQIFPTBX-VDTYLAMSSA-N 1 1 192.215 -2.269 10 0 AAAEMO [NH3+]C[C@H]([NH2+][C@H]1CCOC1)C(=O)[O-] 301022154 571802132 /nfs/dbraw/zinc/80/21/32/571802132.db2.gz NTYLWPDNXIGUKI-WDSKDSINSA-N 1 1 174.200 -1.223 10 0 AAAEMO C[C@@](O)(CO)C[NH2+][C@@H](C[NH3+])C(=O)[O-] 301023973 571802258 /nfs/dbraw/zinc/80/22/58/571802258.db2.gz OOKJCBGQIFPTBX-FSPLSTOPSA-N 1 1 192.215 -2.269 10 0 AAAEMO CC[N@@H+](C)CCN[C@@H](C[NH3+])C(=O)[O-] 301022334 571802553 /nfs/dbraw/zinc/80/25/53/571802553.db2.gz NVDMKAWLLMNEAD-ZETCQYMHSA-N 1 1 189.259 -1.060 10 0 AAAEMO [NH3+]C[C@@H]([NH2+][C@H]1CCOC1)C(=O)[O-] 301022151 571802667 /nfs/dbraw/zinc/80/26/67/571802667.db2.gz NTYLWPDNXIGUKI-NTSWFWBYSA-N 1 1 174.200 -1.223 10 0 AAAEMO [NH3+]C[C@@H]([NH2+][C@@H]1CCOC1)C(=O)[O-] 301022152 571802914 /nfs/dbraw/zinc/80/29/14/571802914.db2.gz NTYLWPDNXIGUKI-PHDIDXHHSA-N 1 1 174.200 -1.223 10 0 AAAEMO CC[N@@H+](C)CCN[C@H](C[NH3+])C(=O)[O-] 301022333 571803560 /nfs/dbraw/zinc/80/35/60/571803560.db2.gz NVDMKAWLLMNEAD-SSDOTTSWSA-N 1 1 189.259 -1.060 10 0 AAAEMO CC(=O)NCC[NH2+][C@H](C[NH3+])C(=O)[O-] 301024673 571805177 /nfs/dbraw/zinc/80/51/77/571805177.db2.gz OWBTYWSXCYWBMX-ZCFIWIBFSA-N 1 1 189.215 -1.876 10 0 AAAEMO COC[C@H](O)C[N@@H+](C)[C@H](C)C(N)=O 251029287 571805576 /nfs/dbraw/zinc/80/55/76/571805576.db2.gz JWCDHXQDQAANSI-RNFRBKRXSA-N 1 1 190.243 -1.201 10 0 AAAEMO CC(=O)NCC[NH2+][C@@H](C[NH3+])C(=O)[O-] 301024672 571807447 /nfs/dbraw/zinc/80/74/47/571807447.db2.gz OWBTYWSXCYWBMX-LURJTMIESA-N 1 1 189.215 -1.876 10 0 AAAEMO OCC1=CC[N@H+]2C[C@H](O)[C@@H](O)[C@H]12 3597221 571811989 /nfs/dbraw/zinc/81/19/89/571811989.db2.gz VMWCRDCGNVMCGJ-BIIVOSGPSA-N 1 1 171.196 -1.675 10 0 biogenic AAAEMO [NH3+]C[C@H]([NH2+]C[C@H](O)CO)C(=O)[O-] 301027163 571813909 /nfs/dbraw/zinc/81/39/09/571813909.db2.gz PVUKPQKNGSTJHN-WHFBIAKZSA-N 1 1 178.188 -2.659 10 0 AAAEMO [NH3+]C[C@H]([NH2+]C[C@@H](O)CO)C(=O)[O-] 301027161 571813970 /nfs/dbraw/zinc/81/39/70/571813970.db2.gz PVUKPQKNGSTJHN-UHNVWZDZSA-N 1 1 178.188 -2.659 10 0 AAAEMO C[C@H]([NH3+])C(=O)NCc1nnc[nH]1 37920074 571815423 /nfs/dbraw/zinc/81/54/23/571815423.db2.gz CXBCYGVXTMNREM-BYPYZUCNSA-N 1 1 169.188 -1.232 10 0 AAAEMO N[C@@H]1[C@@H](O)C[NH2+][C@H](CO)[C@H]1O 3791087 571815522 /nfs/dbraw/zinc/81/55/22/571815522.db2.gz XSBHJRSGVIGSMK-JGWLITMVSA-N 1 1 162.189 -3.000 10 0 AAAEMO [NH3+]C[C@@H]([NH2+]C[C@@H](O)CO)C(=O)[O-] 301027159 571815524 /nfs/dbraw/zinc/81/55/24/571815524.db2.gz PVUKPQKNGSTJHN-RFZPGFLSSA-N 1 1 178.188 -2.659 10 0 AAAEMO [NH3+]C[C@H](C(=O)[O-])[N@@H+](CCO)C1CC1 301025905 571816392 /nfs/dbraw/zinc/81/63/92/571816392.db2.gz PIJMQCOJNYFLLD-SSDOTTSWSA-N 1 1 188.227 -1.145 10 0 AAAEMO O[C@@H]1[C@@H](O)[C@H](O)C[N@H+]2CCC[C@@H]12 3646341 571818823 /nfs/dbraw/zinc/81/88/23/571818823.db2.gz NCQXPGNMJJWGLP-YWIQKCBGSA-N 1 1 173.212 -1.453 10 0 AAAEMO [NH3+]C[C@@H](C(=O)[O-])[N@@H+](CCO)C1CC1 301025906 571816662 /nfs/dbraw/zinc/81/66/62/571816662.db2.gz PIJMQCOJNYFLLD-ZETCQYMHSA-N 1 1 188.227 -1.145 10 0 AAAEMO C[N@H+]1C[C@@H](O)[C@@H](O)[C@@H]1CO 3794116 571816882 /nfs/dbraw/zinc/81/68/82/571816882.db2.gz UBVOJPDDTVFNFJ-JKUQZMGJSA-N 1 1 147.174 -1.986 10 0 AAAEMO COC[C@H](O)CNCC1C[NH2+]C1 710917318 571817457 /nfs/dbraw/zinc/81/74/57/571817457.db2.gz RRTCFQJPSRPXAO-MRVPVSSYSA-N 1 1 174.244 -1.197 10 0 AAAEMO COC[C@@H](O)CNCC1C[NH2+]C1 710917321 571818500 /nfs/dbraw/zinc/81/85/00/571818500.db2.gz RRTCFQJPSRPXAO-QMMMGPOBSA-N 1 1 174.244 -1.197 10 0 AAAEMO OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1F 3777300 571818739 /nfs/dbraw/zinc/81/87/39/571818739.db2.gz ZBLLUGOAGQORLX-JGWLITMVSA-N 1 1 165.164 -1.990 10 0 AAAEMO [NH3+]C[C@H]([NH2+]CCn1cccn1)C(=O)[O-] 301033531 571819256 /nfs/dbraw/zinc/81/92/56/571819256.db2.gz SIWPYHQWISWCJL-ZETCQYMHSA-N 1 1 198.226 -1.115 10 0 AAAEMO [NH3+]C[C@@H]([NH2+]CCn1cccn1)C(=O)[O-] 301033530 571821972 /nfs/dbraw/zinc/82/19/72/571821972.db2.gz SIWPYHQWISWCJL-SSDOTTSWSA-N 1 1 198.226 -1.115 10 0 AAAEMO OCC[N@H+]1C[C@@H](O)[C@H](O)[C@@H](CO)C1 4425254 571822874 /nfs/dbraw/zinc/82/28/74/571822874.db2.gz HXOXGNHSIIICEM-BWZBUEFSSA-N 1 1 191.227 -2.375 10 0 AAAEMO COC[C@H](O)C[NH2+][C@H](C[NH3+])C(=O)[O-] 301032490 571822897 /nfs/dbraw/zinc/82/28/97/571822897.db2.gz RXORNTUXMCVBRQ-PHDIDXHHSA-N 1 1 192.215 -2.005 10 0 AAAEMO COC[C@@H](O)C[NH2+][C@H](C[NH3+])C(=O)[O-] 301032489 571823163 /nfs/dbraw/zinc/82/31/63/571823163.db2.gz RXORNTUXMCVBRQ-NTSWFWBYSA-N 1 1 192.215 -2.005 10 0 AAAEMO COC[C@@H](O)C[NH2+][C@@H](C[NH3+])C(=O)[O-] 301032492 571823262 /nfs/dbraw/zinc/82/32/62/571823262.db2.gz RXORNTUXMCVBRQ-WDSKDSINSA-N 1 1 192.215 -2.005 10 0 AAAEMO C[C@H](CO)[N@H+](C)[C@H](C[NH3+])C(=O)[O-] 301032311 571824110 /nfs/dbraw/zinc/82/41/10/571824110.db2.gz RVTFTKBDZUEWEF-PHDIDXHHSA-N 1 1 176.216 -1.289 10 0 AAAEMO C[C@H](CO)[N@@H+](C)[C@H](C[NH3+])C(=O)[O-] 301032311 571824112 /nfs/dbraw/zinc/82/41/12/571824112.db2.gz RVTFTKBDZUEWEF-PHDIDXHHSA-N 1 1 176.216 -1.289 10 0 AAAEMO C[C@@H](CO)[N@H+](C)[C@H](C[NH3+])C(=O)[O-] 301032310 571825080 /nfs/dbraw/zinc/82/50/80/571825080.db2.gz RVTFTKBDZUEWEF-NTSWFWBYSA-N 1 1 176.216 -1.289 10 0 AAAEMO C[C@@H](CO)[N@@H+](C)[C@H](C[NH3+])C(=O)[O-] 301032310 571825084 /nfs/dbraw/zinc/82/50/84/571825084.db2.gz RVTFTKBDZUEWEF-NTSWFWBYSA-N 1 1 176.216 -1.289 10 0 AAAEMO COC[C@H](O)C[NH2+][C@@H](C[NH3+])C(=O)[O-] 301032491 571826549 /nfs/dbraw/zinc/82/65/49/571826549.db2.gz RXORNTUXMCVBRQ-RITPCOANSA-N 1 1 192.215 -2.005 10 0 AAAEMO Cn1nnnc1[C@@H]([NH3+])Cn1cncn1 687834026 571827471 /nfs/dbraw/zinc/82/74/71/571827471.db2.gz KVFQWKKDFCANIQ-YFKPBYRVSA-N 1 1 194.202 -1.498 10 0 AAAEMO Cn1nnnc1[C@H]([NH3+])Cn1cncn1 687834011 571830625 /nfs/dbraw/zinc/83/06/25/571830625.db2.gz KVFQWKKDFCANIQ-RXMQYKEDSA-N 1 1 194.202 -1.498 10 0 AAAEMO NC(=O)[C@H](N)C[N@H+]1CCC[C@H]1CO 252716483 571834530 /nfs/dbraw/zinc/83/45/30/571834530.db2.gz YOBRGKMMKQGXIO-NKWVEPMBSA-N 1 1 187.243 -1.744 10 0 AAAEMO OCCCN1CCN(C2C[NH2+]C2)CC1 78675898 571835258 /nfs/dbraw/zinc/83/52/58/571835258.db2.gz WPMFKSHWAFPLGR-UHFFFAOYSA-N 1 1 199.298 -1.042 10 0 AAAEMO O[C@H]1C[C@H]2[C@H](O)[C@@H](O)C[N@H+]2C1 38234064 571837128 /nfs/dbraw/zinc/83/71/28/571837128.db2.gz XJDUYDXRNMJERX-AXMZGBSTSA-N 1 1 159.185 -1.843 10 0 AAAEMO C[C@@]1(O)CCC[N@H+]2C[C@@H](O)[C@@H](O)[C@H]21 38220734 571838164 /nfs/dbraw/zinc/83/81/64/571838164.db2.gz MNERAIRBQZRATO-LURQLKTLSA-N 1 1 187.239 -1.063 10 0 AAAEMO C[C@@H](NC(CO)CO)[C@H]1CC[NH2+]C1 400349274 571839216 /nfs/dbraw/zinc/83/92/16/571839216.db2.gz JFZILDCOHQEMAQ-SFYZADRCSA-N 1 1 188.271 -1.073 10 0 AAAEMO O[C@H]1CC[N@H+]2CC[C@@H](O)[C@@H](O)[C@H]12 5572694 571839418 /nfs/dbraw/zinc/83/94/18/571839418.db2.gz UOCBJSROECMAOQ-FKSUSPILSA-N 1 1 173.212 -1.453 10 0 AAAEMO O[C@@H]1C[N@H+]2CCC[C@@H](O)[C@@H]2[C@H]1O 5600415 571839541 /nfs/dbraw/zinc/83/95/41/571839541.db2.gz FXUAIOOAOAVCGD-XUTVFYLZSA-N 1 1 173.212 -1.453 10 0 AAAEMO O[C@@H]1C[N@H+]2CCCC[C@H]2[C@@H](O)[C@@H]1O 5566889 571840276 /nfs/dbraw/zinc/84/02/76/571840276.db2.gz MBSUOCBPGKTHFN-JQCXWYLXSA-N 1 1 187.239 -1.063 10 0 AAAEMO C[C@H](NC(CO)CO)[C@H]1CC[NH2+]C1 400349275 571840438 /nfs/dbraw/zinc/84/04/38/571840438.db2.gz JFZILDCOHQEMAQ-YUMQZZPRSA-N 1 1 188.271 -1.073 10 0 AAAEMO C[C@H](NC(CO)CO)[C@@H]1CC[NH2+]C1 400349273 571841128 /nfs/dbraw/zinc/84/11/28/571841128.db2.gz JFZILDCOHQEMAQ-JGVFFNPUSA-N 1 1 188.271 -1.073 10 0 AAAEMO O[C@@H]1[C@@H](O)[C@H]2CCCC[N@@H+]2C[C@H]1O 38338777 571845255 /nfs/dbraw/zinc/84/52/55/571845255.db2.gz MBSUOCBPGKTHFN-HXFLIBJXSA-N 1 1 187.239 -1.063 10 0 AAAEMO O[C@H]1CC[N@H+]2CC[C@@H](O)[C@H](O)[C@H]12 5572693 571841825 /nfs/dbraw/zinc/84/18/25/571841825.db2.gz UOCBJSROECMAOQ-YWIQKCBGSA-N 1 1 173.212 -1.453 10 0 AAAEMO O[C@H]1CC[N@H+]2C[C@H](O)[C@@H](O)[C@H](O)[C@H]12 5572697 571841945 /nfs/dbraw/zinc/84/19/45/571841945.db2.gz JDVVGAQPNNXQDW-QYYLWSOASA-N 1 1 189.211 -2.482 10 0 in-vivo AAAEMO O[C@H]1C[N@H+]2CCC[C@@H](O)[C@@H]2[C@@H]1O 5600412 571842228 /nfs/dbraw/zinc/84/22/28/571842228.db2.gz FXUAIOOAOAVCGD-ULAWRXDQSA-N 1 1 173.212 -1.453 10 0 AAAEMO O[C@H]1CC[N@H+]2CCC[C@@H](O)[C@@H]2[C@@H]1O 38292913 571842596 /nfs/dbraw/zinc/84/25/96/571842596.db2.gz NJLJZVPMJBZZIV-BZNPZCIMSA-N 1 1 187.239 -1.063 10 0 AAAEMO [NH3+][C@@H]1C[C@@H]2N[C@H]1[C@@H](O)[C@H]2O 38293520 571842698 /nfs/dbraw/zinc/84/26/98/571842698.db2.gz RETMACWGOBUFFZ-FDROIEKHSA-N 1 1 144.174 -2.220 10 0 AAAEMO OCC(CO)NC1CC[NH2+]CC1 38363202 571844041 /nfs/dbraw/zinc/84/40/41/571844041.db2.gz LUMVODUMZDPRHM-UHFFFAOYSA-N 1 1 174.244 -1.319 10 0 AAAEMO C[C@H](O)C[N@@H+](C)CCn1cnnn1 712582541 571844682 /nfs/dbraw/zinc/84/46/82/571844682.db2.gz SCLAZDDFVHIKDJ-ZETCQYMHSA-N 1 1 185.231 -1.014 10 0 AAAEMO CN(C)C(=O)C[NH+]1C[C@H](O)[C@@H](O)C1 234233194 571848410 /nfs/dbraw/zinc/84/84/10/571848410.db2.gz RIQIWSACIWUNGL-BQBZGAKWSA-N 1 1 188.227 -1.888 10 0 AAAEMO CCOC(=O)[C@@H]([NH3+])[C@@H](O)COC 259499723 571845388 /nfs/dbraw/zinc/84/53/88/571845388.db2.gz ANKUPZTYHNUFMI-WDSKDSINSA-N 1 1 177.200 -1.116 10 0 AAAEMO [NH3+][C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 38363534 571845757 /nfs/dbraw/zinc/84/57/57/571845757.db2.gz FGVRMLQUWLZGLJ-VFUOTHLCSA-N 1 1 195.240 -2.538 10 0 in-vivo AAAEMO C[C@@H](O)C[N@@H+](C)CCn1cnnn1 712582539 571845768 /nfs/dbraw/zinc/84/57/68/571845768.db2.gz SCLAZDDFVHIKDJ-SSDOTTSWSA-N 1 1 185.231 -1.014 10 0 AAAEMO Cn1nnnc1C(=O)[C@]1([NH3+])CCOC1 687854135 571846304 /nfs/dbraw/zinc/84/63/04/571846304.db2.gz AZZMLVHHENYHNL-ZETCQYMHSA-N 1 1 197.198 -1.489 10 0 AAAEMO O[C@@H]1[C@H](O)[C@H](O)C[N@@H+]2CC[C@@H](O)[C@H]12 5767150 571846478 /nfs/dbraw/zinc/84/64/78/571846478.db2.gz JDVVGAQPNNXQDW-PVFLNQBWSA-N 1 1 189.211 -2.482 10 0 AAAEMO O[C@H]1C[N@H+]2CC[C@@H](O)C[C@H]2[C@@H]1O 38416075 571846773 /nfs/dbraw/zinc/84/67/73/571846773.db2.gz PTQTZGHTUAFILE-KVPKETBZSA-N 1 1 173.212 -1.453 10 0 AAAEMO C[NH+](C)CC(=O)N1CC(=O)NC(=O)C1 234231777 571846945 /nfs/dbraw/zinc/84/69/45/571846945.db2.gz SKXIJYZNUIPZKA-UHFFFAOYSA-N 1 1 199.210 -1.967 10 0 AAAEMO Cn1nnnc1C(=O)[C@@]1([NH3+])CCOC1 687854130 571847386 /nfs/dbraw/zinc/84/73/86/571847386.db2.gz AZZMLVHHENYHNL-SSDOTTSWSA-N 1 1 197.198 -1.489 10 0 AAAEMO CN(C)C(=O)C[NH+]1C[C@@H](O)[C@H](O)C1 234233097 571848771 /nfs/dbraw/zinc/84/87/71/571848771.db2.gz RIQIWSACIWUNGL-RNFRBKRXSA-N 1 1 188.227 -1.888 10 0 AAAEMO CN(C)NC[C@H]([NH3+])C(N)=O 234237808 571849598 /nfs/dbraw/zinc/84/95/98/571849598.db2.gz ZTRDPKZVMCDTDH-BYPYZUCNSA-N 1 1 146.194 -2.135 10 0 AAAEMO O=[SH](=O)[C@@H]1CC[NH2+]C1 144010394 571850122 /nfs/dbraw/zinc/85/01/22/571850122.db2.gz QKQVMKZGWLMFHB-SCSAIBSYSA-N 1 1 135.188 -1.040 10 0 AAAEMO CC[N@H+](CCO)[C@H](C[NH3+])C(=O)[O-] 301040513 571850924 /nfs/dbraw/zinc/85/09/24/571850924.db2.gz WBBVWNXNHLLGNM-ZCFIWIBFSA-N 1 1 176.216 -1.288 10 0 AAAEMO CC[N@@H+](CCO)[C@H](C[NH3+])C(=O)[O-] 301040513 571850928 /nfs/dbraw/zinc/85/09/28/571850928.db2.gz WBBVWNXNHLLGNM-ZCFIWIBFSA-N 1 1 176.216 -1.288 10 0 AAAEMO COCC[NH2+]CC(=O)c1nnnn1C 687856472 571852925 /nfs/dbraw/zinc/85/29/25/571852925.db2.gz IRFXPPQZFFDRTG-UHFFFAOYSA-N 1 1 199.214 -1.371 10 0 AAAEMO COCC[C@@H]([NH3+])C(=O)c1nnnn1C 687860667 571853460 /nfs/dbraw/zinc/85/34/60/571853460.db2.gz UUNOESHKTLLXAF-RXMQYKEDSA-N 1 1 199.214 -1.243 10 0 AAAEMO COCC[C@H]([NH3+])C(=O)c1nnnn1C 687860669 571853992 /nfs/dbraw/zinc/85/39/92/571853992.db2.gz UUNOESHKTLLXAF-YFKPBYRVSA-N 1 1 199.214 -1.243 10 0 AAAEMO OC[C@@H]1[C@@H](O)[C@H](O)C[N@H+]1CC1CC1 38672168 571854798 /nfs/dbraw/zinc/85/47/98/571854798.db2.gz SPPKZKQXTFBLLK-IWSPIJDZSA-N 1 1 187.239 -1.205 10 0 AAAEMO CN(CCCO)CC(=O)NCC[NH3+] 301042631 571855174 /nfs/dbraw/zinc/85/51/74/571855174.db2.gz ZZGYPXSPSQROGI-UHFFFAOYSA-N 1 1 189.259 -1.625 10 0 AAAEMO C[C@H]1C[N@@H+](CCn2cnnn2)C[C@@H]1O 712607732 571855469 /nfs/dbraw/zinc/85/54/69/571855469.db2.gz LWBUWQMYVLBDBQ-YUMQZZPRSA-N 1 1 197.242 -1.014 10 0 AAAEMO Cn1nnnc1[C@@]1(O)CC[N@@H+](C)C1 687858959 571856783 /nfs/dbraw/zinc/85/67/83/571856783.db2.gz UHDJNZXNSNQBGQ-SSDOTTSWSA-N 1 1 183.215 -1.267 10 0 AAAEMO [NH3+]C[C@H](C(=O)[O-])[N@H+]1CCC[C@H]1CO 301043202 571857066 /nfs/dbraw/zinc/85/70/66/571857066.db2.gz XEMSBTCAOVDZNS-NKWVEPMBSA-N 1 1 188.227 -1.145 10 0 AAAEMO N[C@@H](O)CC[NH3+] 38809807 571857244 /nfs/dbraw/zinc/85/72/44/571857244.db2.gz MRHPRDYMSACWSG-VKHMYHEASA-N 1 1 90.126 -1.388 10 0 AAAEMO OC[C@H]1[C@H](O)[C@@H](O)C[N@H+]1CC1CC1 38810548 571857303 /nfs/dbraw/zinc/85/73/03/571857303.db2.gz SPPKZKQXTFBLLK-CIUDSAMLSA-N 1 1 187.239 -1.205 10 0 AAAEMO Cn1nnnc1[C@]1(O)CC[N@@H+](C)C1 687858966 571857414 /nfs/dbraw/zinc/85/74/14/571857414.db2.gz UHDJNZXNSNQBGQ-ZETCQYMHSA-N 1 1 183.215 -1.267 10 0 AAAEMO N[C@H](O)CC[NH3+] 38809808 571857654 /nfs/dbraw/zinc/85/76/54/571857654.db2.gz MRHPRDYMSACWSG-GSVOUGTGSA-N 1 1 90.126 -1.388 10 0 AAAEMO NC[C@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@@H]1O 38810122 571857800 /nfs/dbraw/zinc/85/78/00/571857800.db2.gz BZJDIVJXNTYEOB-KVTDHHQDSA-N 1 1 162.189 -3.000 10 0 AAAEMO [NH3+]C[C@H](C(=O)[O-])[N@H+]1CCC[C@@H]1CO 301043204 571858014 /nfs/dbraw/zinc/85/80/14/571858014.db2.gz XEMSBTCAOVDZNS-RNFRBKRXSA-N 1 1 188.227 -1.145 10 0 AAAEMO [NH3+]C[C@@H](C(=O)[O-])[N@H+]1CCC[C@@H]1CO 301043205 571858641 /nfs/dbraw/zinc/85/86/41/571858641.db2.gz XEMSBTCAOVDZNS-RQJHMYQMSA-N 1 1 188.227 -1.145 10 0 AAAEMO O[C@H]1CC[N@@H+]2C[C@@H](O)[C@@H](O)[C@H]2C1 38810276 571858725 /nfs/dbraw/zinc/85/87/25/571858725.db2.gz PTQTZGHTUAFILE-OSMVPFSASA-N 1 1 173.212 -1.453 10 0 AAAEMO C[N@H+]1C[C@H](O)[C@@H](O)[C@@H]1CCO 206626984 571860278 /nfs/dbraw/zinc/86/02/78/571860278.db2.gz BCNWTBGSHUYYBO-ACZMJKKPSA-N 1 1 161.201 -1.595 10 0 AAAEMO CCC[N@H+]1C[C@H](O)[C@@H](O)[C@@H]1CO 38916256 571862095 /nfs/dbraw/zinc/86/20/95/571862095.db2.gz PXKLZLSYHLZPMK-FXQIFTODSA-N 1 1 175.228 -1.205 10 0 AAAEMO C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[N@H+]1CCO 29132557 571862468 /nfs/dbraw/zinc/86/24/68/571862468.db2.gz RHSXPHNUNZVEGD-ULAWRXDQSA-N 1 1 191.227 -2.235 10 0 AAAEMO O[C@H]1C[N@H+]2CC[C@H](O)[C@H](F)[C@H]2[C@@H]1O 38950571 571865048 /nfs/dbraw/zinc/86/50/48/571865048.db2.gz HTHYFXKZDBJPOD-DMHSOCPYSA-N 1 1 191.202 -1.505 10 0 AAAEMO C[N@@H+](CCOCCO)C[C@@H](O)CO 301045163 571865318 /nfs/dbraw/zinc/86/53/18/571865318.db2.gz NISAMTYTFFYYNX-MRVPVSSYSA-N 1 1 193.243 -1.720 10 0 AAAEMO N[C@@H]1[C@@H](CO)[NH2+]C[C@@H](O)[C@H]1O 39006533 571868464 /nfs/dbraw/zinc/86/84/64/571868464.db2.gz OELMNOPCZJMZQE-KVTDHHQDSA-N 1 1 162.189 -3.000 10 0 AAAEMO C/C=C\C(=O)N1CC[NH2+]C[C@H]1C(N)=O 214577655 571869839 /nfs/dbraw/zinc/86/98/39/571869839.db2.gz ARZIZTPSDPTBDP-XDVGHUOJSA-N 1 1 197.238 -1.152 10 0 AAAEMO C[C@@H]1CN[C@@H]2CS(=O)(=O)C[C@@H]2[NH2+]1 139068170 571872215 /nfs/dbraw/zinc/87/22/15/571872215.db2.gz XLFIWHHLLKISAB-QYNIQEEDSA-N 1 1 190.268 -1.267 10 0 AAAEMO C/C=C\C(=O)N1CC[NH2+]C[C@@H]1C(N)=O 214577599 571872035 /nfs/dbraw/zinc/87/20/35/571872035.db2.gz ARZIZTPSDPTBDP-SKRYNEFJSA-N 1 1 197.238 -1.152 10 0 AAAEMO C[C@@H]1CN[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]1 139068404 571872290 /nfs/dbraw/zinc/87/22/90/571872290.db2.gz XLFIWHHLLKISAB-VQVTYTSYSA-N 1 1 190.268 -1.267 10 0 AAAEMO C[N@H+](CCCO)[C@@H](C[NH3+])C(=O)[O-] 301047533 571873164 /nfs/dbraw/zinc/87/31/64/571873164.db2.gz YUYODCRINUEMOA-LURJTMIESA-N 1 1 176.216 -1.288 10 0 AAAEMO C[N@@H+](CCCO)[C@@H](C[NH3+])C(=O)[O-] 301047533 571873167 /nfs/dbraw/zinc/87/31/67/571873167.db2.gz YUYODCRINUEMOA-LURJTMIESA-N 1 1 176.216 -1.288 10 0 AAAEMO C[N@H+](CCCO)[C@H](C[NH3+])C(=O)[O-] 301047534 571873969 /nfs/dbraw/zinc/87/39/69/571873969.db2.gz YUYODCRINUEMOA-ZCFIWIBFSA-N 1 1 176.216 -1.288 10 0 AAAEMO C[N@@H+](CCCO)[C@H](C[NH3+])C(=O)[O-] 301047534 571873972 /nfs/dbraw/zinc/87/39/72/571873972.db2.gz YUYODCRINUEMOA-ZCFIWIBFSA-N 1 1 176.216 -1.288 10 0 AAAEMO NC(=O)CC[NH2+][C@@H](C[NH3+])C(=O)[O-] 301047347 571874021 /nfs/dbraw/zinc/87/40/21/571874021.db2.gz YTPAISSEAQZBHP-BYPYZUCNSA-N 1 1 175.188 -2.137 10 0 AAAEMO NC(=O)CC[NH2+][C@H](C[NH3+])C(=O)[O-] 301047348 571874240 /nfs/dbraw/zinc/87/42/40/571874240.db2.gz YTPAISSEAQZBHP-SCSAIBSYSA-N 1 1 175.188 -2.137 10 0 AAAEMO C[N@@H+](CCCO)C[C@@H](N)C(N)=O 300745593 571876213 /nfs/dbraw/zinc/87/62/13/571876213.db2.gz CPNHTQCKJMAVLT-ZCFIWIBFSA-N 1 1 175.232 -1.887 10 0 AAAEMO CN[C@](C)(C(N)=O)[C@@H]1C[NH2+]CCO1 711053227 571876219 /nfs/dbraw/zinc/87/62/19/571876219.db2.gz YQALBRSTHFZPFV-XPUUQOCRSA-N 1 1 187.243 -1.562 10 0 AAAEMO C[N@H+]1C[C@H](O)C[C@H]1C(N)=O 39064463 571878760 /nfs/dbraw/zinc/87/87/60/571878760.db2.gz GZHZTHKUUHODEO-UHNVWZDZSA-N 1 1 144.174 -1.463 10 0 AAAEMO C[N@@H+](CCCO)C[C@@H](O)CO 300752553 571880207 /nfs/dbraw/zinc/88/02/07/571880207.db2.gz HZEQDQBIGVFLHV-SSDOTTSWSA-N 1 1 163.217 -1.346 10 0 AAAEMO C[N@@H+](CCO)CCON 39078082 571880671 /nfs/dbraw/zinc/88/06/71/571880671.db2.gz AAZYOKQORUWBCR-UHFFFAOYSA-N 1 1 134.179 -1.199 10 0 AAAEMO COC(=O)[C@@H]1O[C@H]2C[NH2+]C[C@@H]1O2 39074519 571881360 /nfs/dbraw/zinc/88/13/60/571881360.db2.gz RIBGUDNNSLTWSN-HCWXCVPCSA-N 1 1 173.168 -1.127 10 0 AAAEMO C[C@H]1[NH2+][C@@H](C(N)=O)[C@H](O)[C@H](O)[C@H]1O 39074907 571882072 /nfs/dbraw/zinc/88/20/72/571882072.db2.gz FEYRPLJFHVXENB-RWOPYEJCSA-N 1 1 190.199 -3.085 10 0 AAAEMO CC(=O)N1CC[NH2+]CCN(C=O)CC1 39075273 571882085 /nfs/dbraw/zinc/88/20/85/571882085.db2.gz BIPAPARYQRSGDK-UHFFFAOYSA-N 1 1 199.254 -1.104 10 0 AAAEMO C[NH+]1CCN(C[C@@H]([NH3+])C(=O)[O-])CC1 39080267 571883096 /nfs/dbraw/zinc/88/30/96/571883096.db2.gz YTZAZAOTIZYCKH-SSDOTTSWSA-N 1 1 187.243 -1.354 10 0 AAAEMO C[NH+]1CCN(C[C@H]([NH3+])C(=O)[O-])CC1 39080265 571885164 /nfs/dbraw/zinc/88/51/64/571885164.db2.gz YTZAZAOTIZYCKH-ZETCQYMHSA-N 1 1 187.243 -1.354 10 0 AAAEMO [NH3+]CC1=[NH+]C[C@H](C(=O)[O-])N1 145144817 571885297 /nfs/dbraw/zinc/88/52/97/571885297.db2.gz JBZJEEYOKLKXOO-GSVOUGTGSA-N 1 1 143.146 -1.600 10 0 AAAEMO CO[C@@H]1CC[N@@H+](C[C@H](N)C(N)=O)C1 300042799 571886490 /nfs/dbraw/zinc/88/64/90/571886490.db2.gz SCUIEHWHENYYKY-RQJHMYQMSA-N 1 1 187.243 -1.480 10 0 AAAEMO CNc1[nH+]c(N)nc(=N)n1C 39095344 571887075 /nfs/dbraw/zinc/88/70/75/571887075.db2.gz MSSCRZGODMDLCZ-UHFFFAOYSA-N 1 1 154.177 -1.082 10 0 AAAEMO CO[C@H]1CC[N@@H+](C[C@H](N)C(N)=O)C1 300042798 571887915 /nfs/dbraw/zinc/88/79/15/571887915.db2.gz SCUIEHWHENYYKY-BQBZGAKWSA-N 1 1 187.243 -1.480 10 0 AAAEMO CN(C)[C@H]1C[C@@H]([NH+](C)C)[C@@H](O)[C@H]1O 196393380 571892511 /nfs/dbraw/zinc/89/25/11/571892511.db2.gz OBSAOJDSVNZQOV-SPJNRGJMSA-N 1 1 188.271 -1.028 10 0 AAAEMO C[NH2+]C[C@H](C)CN1C[C@@H](O)[C@H](O)C1 300058751 571891360 /nfs/dbraw/zinc/89/13/60/571891360.db2.gz HBAWXQAIIZEQAJ-DJLDLDEBSA-N 1 1 188.271 -1.121 10 0 AAAEMO O[C@H]1C[N@H+]2CCC[C@H](O)[C@@H]2[C@@H]1O 39116519 571893049 /nfs/dbraw/zinc/89/30/49/571893049.db2.gz FXUAIOOAOAVCGD-RULNZFCNSA-N 1 1 173.212 -1.453 10 0 AAAEMO C[NH2+]C[C@@H](C)CN1C[C@H](O)[C@H](O)C1 300058752 571893065 /nfs/dbraw/zinc/89/30/65/571893065.db2.gz HBAWXQAIIZEQAJ-HLTSFMKQSA-N 1 1 188.271 -1.121 10 0 AAAEMO CNC(=O)[C@@H]1C[C@@H](O)C[N@H+]1C 39065254 571894586 /nfs/dbraw/zinc/89/45/86/571894586.db2.gz DDGIXKHWOFWOJX-RITPCOANSA-N 1 1 158.201 -1.203 10 0 AAAEMO CN(CCO)C[C@H](C[NH3+])CO 39081739 571895064 /nfs/dbraw/zinc/89/50/64/571895064.db2.gz YKROODDDSALRAZ-ZETCQYMHSA-N 1 1 162.233 -1.522 10 0 AAAEMO C[C@H]([NH3+])C(=O)OC[C@H](O)CO 39072947 571895239 /nfs/dbraw/zinc/89/52/39/571895239.db2.gz XFGOYBHCRRBKHR-CRCLSJGQSA-N 1 1 163.173 -1.770 10 0 AAAEMO CN(CCO)C[C@@H](C[NH3+])CO 39081737 571895782 /nfs/dbraw/zinc/89/57/82/571895782.db2.gz YKROODDDSALRAZ-SSDOTTSWSA-N 1 1 162.233 -1.522 10 0 AAAEMO NC(=[NH2+])NC(=O)Nc1c[n+]([O-])ccn1 687727378 571897417 /nfs/dbraw/zinc/89/74/17/571897417.db2.gz SRWMZKWBUWGUGJ-UHFFFAOYSA-N 1 1 196.170 -1.270 10 0 AAAEMO Cn1c(N)[n+](O)c2ncn(C)c2c1=O 687727856 571898612 /nfs/dbraw/zinc/89/86/12/571898612.db2.gz WENWWNVBUHPBQW-UHFFFAOYSA-N 1 1 195.182 -1.512 10 0 AAAEMO Nc1[nH]c(=O)nc2nc(C[NH3+])[nH]c12 39132568 571899639 /nfs/dbraw/zinc/89/96/39/571899639.db2.gz HHQLPMGWOMKWIC-UHFFFAOYSA-N 1 1 180.171 -1.313 10 0 AAAEMO C[N@H+]1CCN2CCN(N)C[C@@H]2C1 39113754 571899901 /nfs/dbraw/zinc/89/99/01/571899901.db2.gz XQRHYRJMFHYKHF-QMMMGPOBSA-N 1 1 170.260 -1.208 10 0 AAAEMO CN1C(=O)N[C@@H]([NH3+])[C@@H](N)C1=O 39136916 571902448 /nfs/dbraw/zinc/90/24/48/571902448.db2.gz WICFJCRSEXZDDK-PWNYCUMCSA-N 1 1 158.161 -2.220 10 0 AAAEMO CN1CC[NH+](CC[C@@H](O)CO)CC1 39115321 571902619 /nfs/dbraw/zinc/90/26/19/571902619.db2.gz NFOPFURNJJEVPZ-SECBINFHSA-N 1 1 188.271 -1.023 10 0 AAAEMO CNC(=O)C1CC[NH+](CC(N)=O)CC1 8736504 571903653 /nfs/dbraw/zinc/90/36/53/571903653.db2.gz AYIBWPIKPOIGAN-UHFFFAOYSA-N 1 1 199.254 -1.070 10 0 AAAEMO CN1CC[NH+](CC[C@H](O)CO)CC1 39115320 571903797 /nfs/dbraw/zinc/90/37/97/571903797.db2.gz NFOPFURNJJEVPZ-VIFPVBQESA-N 1 1 188.271 -1.023 10 0 AAAEMO COC(=O)[C@H]1O[C@H]2C[NH2+]C[C@@H]1O2 39168421 571904745 /nfs/dbraw/zinc/90/47/45/571904745.db2.gz RIBGUDNNSLTWSN-ZLUOBGJFSA-N 1 1 173.168 -1.127 10 0 AAAEMO C[C@@H](O)[C@@H](O)[C@H]1C[C@@H]([NH3+])C(=O)O1 39149607 571905106 /nfs/dbraw/zinc/90/51/06/571905106.db2.gz CSNKPXLVAQOGBK-KVTDHHQDSA-N 1 1 175.184 -1.629 10 0 AAAEMO [NH2+]=C1N[C@H](CO)[C@H](O)[C@@H](O)N1O 39169598 571905662 /nfs/dbraw/zinc/90/56/62/571905662.db2.gz QFPAGUGNYADSKX-FLRLBIABSA-N 1 1 177.160 -2.954 10 0 AAAEMO [NH3+]C[C@H]1O[C@@H](c2cnc[nH]2)[C@H](O)[C@@H]1O 39149102 571906066 /nfs/dbraw/zinc/90/60/66/571906066.db2.gz YEUQNCWQPZYJKF-XUTVFYLZSA-N 1 1 199.210 -1.470 10 0 AAAEMO OCC(CO)[NH+]1CCOCC1 39184762 571906329 /nfs/dbraw/zinc/90/63/29/571906329.db2.gz RZAUSIURORQWRT-UHFFFAOYSA-N 1 1 161.201 -1.328 10 0 AAAEMO [NH3+][C@@H]1CC[N@@H+](CC(=O)[O-])C[C@@H]1O 39184963 571907262 /nfs/dbraw/zinc/90/72/62/571907262.db2.gz VCYBRRPXMDYWBX-RITPCOANSA-N 1 1 174.200 -1.535 10 0 AAAEMO NC(=O)[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O 39185005 571908110 /nfs/dbraw/zinc/90/81/10/571908110.db2.gz HLDDJPYTAZJWIC-QMKXCQHVSA-N 1 1 176.172 -3.474 10 0 AAAEMO C[C@H](CN)[NH2+]C[C@@](C)(O)CO 235453640 571911574 /nfs/dbraw/zinc/91/15/74/571911574.db2.gz YAMGTVGWGNBPIJ-RNFRBKRXSA-N 1 1 162.233 -1.334 10 0 AAAEMO C[C@H](CN)[NH2+]CCNC(N)=O 235451506 571911824 /nfs/dbraw/zinc/91/18/24/571911824.db2.gz NGKIGGLHYIJUBS-RXMQYKEDSA-N 1 1 160.221 -1.409 10 0 AAAEMO C[C@H](CN)[NH2+]C[C@](C)(O)CO 235454481 571912177 /nfs/dbraw/zinc/91/21/77/571912177.db2.gz YAMGTVGWGNBPIJ-RQJHMYQMSA-N 1 1 162.233 -1.334 10 0 AAAEMO C[C@H](CN)[NH2+]C(C)(CO)CO 235448665 571912269 /nfs/dbraw/zinc/91/22/69/571912269.db2.gz IWAAHZNPRORWNZ-ZCFIWIBFSA-N 1 1 162.233 -1.334 10 0 AAAEMO C[C@H]([NH3+])C(=O)OCCO 39072764 571912301 /nfs/dbraw/zinc/91/23/01/571912301.db2.gz LLAZLZZZFXWUOA-BYPYZUCNSA-N 1 1 133.147 -1.131 10 0 AAAEMO C[C@H]([NH3+])C(=O)OCC(N)=O 39072868 571913386 /nfs/dbraw/zinc/91/33/86/571913386.db2.gz SFEWUVLLRMZYAD-VKHMYHEASA-N 1 1 146.146 -1.638 10 0 AAAEMO C[C@H](C[NH3+])NCCCS(N)(=O)=O 235451084 571913872 /nfs/dbraw/zinc/91/38/72/571913872.db2.gz RGPHGSBYLGXEOT-ZCFIWIBFSA-N 1 1 195.288 -1.398 10 0 AAAEMO NC(=O)C[S@](=O)C[C@H]([NH3+])C(N)=O 300778400 571922508 /nfs/dbraw/zinc/92/25/08/571922508.db2.gz TXCCPZLZFPPDEO-UCWKHXCOSA-N 1 1 193.228 -2.967 10 0 AAAEMO C[NH+](C)CCn1c(=O)cc(O)[nH]c1=O 10001822 571923906 /nfs/dbraw/zinc/92/39/06/571923906.db2.gz BGAKNDHUKNBAJX-UHFFFAOYSA-N 1 1 199.210 -1.196 10 0 AAAEMO OC[C@@H](O)[NH2+][C@H](O)CO 39374563 571924242 /nfs/dbraw/zinc/92/42/42/571924242.db2.gz UOZBZHPGLBLHGD-QWWZWVQMSA-N 1 1 137.135 -2.803 10 0 AAAEMO OC[C@H](O)[NH2+][C@H](O)CO 39374562 571925084 /nfs/dbraw/zinc/92/50/84/571925084.db2.gz UOZBZHPGLBLHGD-ZXZARUISSA-N 1 1 137.135 -2.803 10 0 AAAEMO OC[C@H](O)[NH2+][C@@H](O)CO 39374564 571925464 /nfs/dbraw/zinc/92/54/64/571925464.db2.gz UOZBZHPGLBLHGD-IMJSIDKUSA-N 1 1 137.135 -2.803 10 0 AAAEMO Cn1nnnc1[C@@H](O)C[NH+]1CCC1 687898499 571932140 /nfs/dbraw/zinc/93/21/40/571932140.db2.gz AZRXRIITDZQNLG-LURJTMIESA-N 1 1 183.215 -1.051 10 0 AAAEMO CN(C)CC(=O)N(C)C1C[NH2+]C1 167973419 571929286 /nfs/dbraw/zinc/92/92/86/571929286.db2.gz OUCHZTRJSOYWRR-UHFFFAOYSA-N 1 1 171.244 -1.022 10 0 AAAEMO Cn1nnnc1[C@H](O)C[NH+]1CCC1 687898505 571933382 /nfs/dbraw/zinc/93/33/82/571933382.db2.gz AZRXRIITDZQNLG-ZCFIWIBFSA-N 1 1 183.215 -1.051 10 0 AAAEMO C[C@@H]1[C@H](O)[C@@H](O)C[N+]1=O 687809248 571935007 /nfs/dbraw/zinc/93/50/07/571935007.db2.gz CSHMPQSOMIQHHD-WISUUJSJSA-N 1 1 131.131 -1.309 10 0 AAAEMO C[C@@H]1[C@@H](O)[C@@H](O)C[N+]1=O 687809247 571936617 /nfs/dbraw/zinc/93/66/17/571936617.db2.gz CSHMPQSOMIQHHD-MROZADKFSA-N 1 1 131.131 -1.309 10 0 AAAEMO COC[C@@H]1C[NH2+]CC(=O)N1 39120544 571940490 /nfs/dbraw/zinc/94/04/90/571940490.db2.gz OJVSLPDXBRRCMK-YFKPBYRVSA-N 1 1 144.174 -1.279 10 0 AAAEMO COC[C@H]1C[NH2+]CC(=O)N1 39120546 571940996 /nfs/dbraw/zinc/94/09/96/571940996.db2.gz OJVSLPDXBRRCMK-RXMQYKEDSA-N 1 1 144.174 -1.279 10 0 AAAEMO C[C@H](CC(N)=O)[NH2+][C@@H](C[NH3+])C(=O)[O-] 300806475 571942281 /nfs/dbraw/zinc/94/22/81/571942281.db2.gz ABGGXCZPTZLRHR-UHNVWZDZSA-N 1 1 189.215 -1.748 10 0 AAAEMO C[C@@H](CC(N)=O)[NH2+][C@@H](C[NH3+])C(=O)[O-] 300806478 571944002 /nfs/dbraw/zinc/94/40/02/571944002.db2.gz ABGGXCZPTZLRHR-WHFBIAKZSA-N 1 1 189.215 -1.748 10 0 AAAEMO [NH3+]C[C@H]([NH2+]C1CC(O)C1)C(=O)[O-] 300811924 571949253 /nfs/dbraw/zinc/94/92/53/571949253.db2.gz AOALOXKKYZJFPC-WRVKLSGPSA-N 1 1 174.200 -1.489 10 0 AAAEMO COC(=O)[C@@H]1C[C@@H]2C(=O)NCC[N@@H+]2C1 139577152 571950258 /nfs/dbraw/zinc/95/02/58/571950258.db2.gz UQPPKZJMIXQOJD-RNFRBKRXSA-N 1 1 198.222 -1.020 10 0 AAAEMO COC(=O)[C@H]1C[C@@H]2C(=O)NCC[N@@H+]2C1 139577286 571950664 /nfs/dbraw/zinc/95/06/64/571950664.db2.gz UQPPKZJMIXQOJD-NKWVEPMBSA-N 1 1 198.222 -1.020 10 0 AAAEMO [NH3+]C[C@@H]([NH2+]C1CC(O)C1)C(=O)[O-] 300811922 571951589 /nfs/dbraw/zinc/95/15/89/571951589.db2.gz AOALOXKKYZJFPC-JMMWHDCWSA-N 1 1 174.200 -1.489 10 0 AAAEMO C[NH+]1CCN(NC(=O)CO)CC1 11638842 571952243 /nfs/dbraw/zinc/95/22/43/571952243.db2.gz JNGXCGHAROICHU-UHFFFAOYSA-N 1 1 173.216 -1.743 10 0 AAAEMO O[C@@H]1C[NH+]2CCN1CC2 39077689 571953422 /nfs/dbraw/zinc/95/34/22/571953422.db2.gz XRPKXRDIJHTKPC-ZCFIWIBFSA-N 1 1 128.175 -1.064 10 0 AAAEMO COC(=O)[C@@H]1C[C@H]2C(=O)NCC[N@@H+]2C1 139577410 571952331 /nfs/dbraw/zinc/95/23/31/571952331.db2.gz UQPPKZJMIXQOJD-RQJHMYQMSA-N 1 1 198.222 -1.020 10 0 AAAEMO COC(=O)[C@H]1C[C@H]2C(=O)NCC[N@@H+]2C1 139577502 571952434 /nfs/dbraw/zinc/95/24/34/571952434.db2.gz UQPPKZJMIXQOJD-BQBZGAKWSA-N 1 1 198.222 -1.020 10 0 AAAEMO O=[N+]1CCOCC1C[C@@H](O)CO 687757289 571953446 /nfs/dbraw/zinc/95/34/46/571953446.db2.gz VMFLFWJFVUUJJH-SSDOTTSWSA-N 1 1 175.184 -1.289 10 0 AAAEMO O=[N+]1CCOCC1C[C@H](O)CO 687757290 571955034 /nfs/dbraw/zinc/95/50/34/571955034.db2.gz VMFLFWJFVUUJJH-ZETCQYMHSA-N 1 1 175.184 -1.289 10 0 AAAEMO CO[C@@H]1C[NH+](CC(N)=O)C[C@H]1OC 234784224 571956078 /nfs/dbraw/zinc/95/60/78/571956078.db2.gz JUOLNIGLVWYAKZ-RNFRBKRXSA-N 1 1 188.227 -1.183 10 0 AAAEMO O[C@H]1CC[N@H+]2CC[C@@H](O)[C@H](O)[C@@H]12 31829911 571958736 /nfs/dbraw/zinc/95/87/36/571958736.db2.gz UOCBJSROECMAOQ-OSMVPFSASA-N 1 1 173.212 -1.453 10 0 AAAEMO CCC[N@H+]1C[C@@H](O)[C@H](O)[C@H]1CO 38760614 571959072 /nfs/dbraw/zinc/95/90/72/571959072.db2.gz PXKLZLSYHLZPMK-BWZBUEFSSA-N 1 1 175.228 -1.205 10 0 AAAEMO CO[C@H]1CC[N@@H+](C[C@@H](N)C(N)=O)C1 234807409 571966405 /nfs/dbraw/zinc/96/64/05/571966405.db2.gz SCUIEHWHENYYKY-NKWVEPMBSA-N 1 1 187.243 -1.480 10 0 AAAEMO O=[N+]1CCOCC1C[C@@H](O)CO 687762799 571967249 /nfs/dbraw/zinc/96/72/49/571967249.db2.gz ORDMBJHNOUNAOL-NKWVEPMBSA-N 1 1 175.184 -1.290 10 0 AAAEMO O=[N+]1CCOCC1C[C@H](O)CO 687762801 571967274 /nfs/dbraw/zinc/96/72/74/571967274.db2.gz ORDMBJHNOUNAOL-RQJHMYQMSA-N 1 1 175.184 -1.290 10 0 AAAEMO O=[N+]1CCOCC1C[C@@H](O)CO 687762800 571968105 /nfs/dbraw/zinc/96/81/05/571968105.db2.gz ORDMBJHNOUNAOL-RNFRBKRXSA-N 1 1 175.184 -1.290 10 0 AAAEMO CN(C)c1nc(N)nc([C@H]([NH3+])CO)n1 32207120 571971366 /nfs/dbraw/zinc/97/13/66/571971366.db2.gz UJQYMRLYCLTESY-SCSAIBSYSA-N 1 1 198.230 -1.488 10 0 AAAEMO Cn1nnc(C[C@@]2(O)CC[N@@H+](C)C2)n1 234333642 571971731 /nfs/dbraw/zinc/97/17/31/571971731.db2.gz MMVIUGWARXZLEV-QMMMGPOBSA-N 1 1 197.242 -1.181 10 0 AAAEMO CO[C@@H]1CC[N@@H+](C[C@@H](N)C(N)=O)C1 234833420 571972824 /nfs/dbraw/zinc/97/28/24/571972824.db2.gz SCUIEHWHENYYKY-RNFRBKRXSA-N 1 1 187.243 -1.480 10 0 AAAEMO C[NH2+][C@H]1CNC(=N)NC1=O 32302736 571975160 /nfs/dbraw/zinc/97/51/60/571975160.db2.gz NLHJDYMBRIGCPE-VKHMYHEASA-N 1 1 142.162 -1.771 10 0 AAAEMO NC(=O)NCC[NH2+][C@H](C[NH3+])C(=O)[O-] 300830157 571975884 /nfs/dbraw/zinc/97/58/84/571975884.db2.gz CEIYVWSPPNRELI-SCSAIBSYSA-N 1 1 190.203 -2.344 10 0 AAAEMO Nc1nnc2n1CC[NH2+]C2 25950328 571977146 /nfs/dbraw/zinc/97/71/46/571977146.db2.gz GLHAPRYCHAAFNA-UHFFFAOYSA-N 1 1 139.162 -1.037 10 0 AAAEMO [NH3+]C1([C@@H]2N[C@@H](CO)[C@@H](O)[C@@H]2O)CC1 139896592 571977223 /nfs/dbraw/zinc/97/72/23/571977223.db2.gz WKINAJVGADDDQJ-BNHYGAARSA-N 1 1 188.227 -2.468 10 0 AAAEMO NC(=O)NCC[NH2+][C@@H](C[NH3+])C(=O)[O-] 300830155 571977250 /nfs/dbraw/zinc/97/72/50/571977250.db2.gz CEIYVWSPPNRELI-BYPYZUCNSA-N 1 1 190.203 -2.344 10 0 AAAEMO CC[N@@H+](C)CCNC[C@@H]([NH3+])C(=O)[O-] 81122933 571977624 /nfs/dbraw/zinc/97/76/24/571977624.db2.gz MNEFFTAFWWAJAD-SSDOTTSWSA-N 1 1 189.259 -1.060 10 0 AAAEMO OC[C@@]1(O)CC[N@H+]2CC[C@@H](O)[C@H]21 13328201 571978390 /nfs/dbraw/zinc/97/83/90/571978390.db2.gz NGWMXODAPSOEMX-CSMHCCOUSA-N 1 1 173.212 -1.451 10 0 AAAEMO C[C@H]1[C@H](CO)OC(=O)[C@@H]1[NH3+] 13351250 571978464 /nfs/dbraw/zinc/97/84/64/571978464.db2.gz QEXHWBBFAYIAIZ-VAYJURFESA-N 1 1 145.158 -1.133 10 0 AAAEMO C[C@@H]1[C@@H](CO)OC(=O)[C@@H]1[NH3+] 13351255 571978472 /nfs/dbraw/zinc/97/84/72/571978472.db2.gz QEXHWBBFAYIAIZ-UOWFLXDJSA-N 1 1 145.158 -1.133 10 0 AAAEMO C[C@@H]1[C@H](CO)OC(=O)[C@@H]1[NH3+] 13351246 571978546 /nfs/dbraw/zinc/97/85/46/571978546.db2.gz QEXHWBBFAYIAIZ-MROZADKFSA-N 1 1 145.158 -1.133 10 0 AAAEMO CC(=O)N[C@@H](C[NH2+]CC[NH3+])C(=O)[O-] 81128502 571979295 /nfs/dbraw/zinc/97/92/95/571979295.db2.gz VKCXVNJPUDBJIZ-LURJTMIESA-N 1 1 189.215 -1.876 10 0 AAAEMO OC[C@H]1[C@@H](O)C[N@H+]2CC[C@@H](O)[C@@H]12 13328215 571979702 /nfs/dbraw/zinc/97/97/02/571979702.db2.gz HRBZHPMMNALVKR-FKSUSPILSA-N 1 1 173.212 -1.595 10 0 AAAEMO OC[C@H]1[C@@H](O)[C@@H](O)[C@@H]2CCC[N@H+]21 13328193 571980555 /nfs/dbraw/zinc/98/05/55/571980555.db2.gz STFSMGASTIYWRS-DKXJUACHSA-N 1 1 173.212 -1.453 10 0 AAAEMO C[C@H]1CC[C@H]2[C@@H](O)[C@@H](O)[C@@H](CO)[N@@H+]12 13328051 571980365 /nfs/dbraw/zinc/98/03/65/571980365.db2.gz AGLLYYHKZWZSKX-ABXGFROZSA-N 1 1 187.239 -1.064 10 0 AAAEMO OC[C@H]1[C@@H](O)[C@@H](O)[C@H]2CCC[N@@H+]12 13328191 571980429 /nfs/dbraw/zinc/98/04/29/571980429.db2.gz STFSMGASTIYWRS-VGRMVHKJSA-N 1 1 173.212 -1.453 10 0 AAAEMO CC(=O)N[C@H](C[NH2+]CC[NH3+])C(=O)[O-] 81128507 571980853 /nfs/dbraw/zinc/98/08/53/571980853.db2.gz VKCXVNJPUDBJIZ-ZCFIWIBFSA-N 1 1 189.215 -1.876 10 0 AAAEMO O[C@H]1C[C@@H](O)C[N@@H+]2CC[C@@H](O)[C@@H]12 13384125 571981369 /nfs/dbraw/zinc/98/13/69/571981369.db2.gz CTNHKDHQKRJTIU-NGJRWZKOSA-N 1 1 173.212 -1.453 10 0 AAAEMO OCC1=CC[N@H+]2C[C@H](O)[C@H](O)[C@H]12 13411042 571982540 /nfs/dbraw/zinc/98/25/40/571982540.db2.gz VMWCRDCGNVMCGJ-FXQIFTODSA-N 1 1 171.196 -1.675 10 0 biogenic AAAEMO CO[C@H]1C[NH+](CC(N)=O)C[C@@H]1OC 234868873 571982066 /nfs/dbraw/zinc/98/20/66/571982066.db2.gz JUOLNIGLVWYAKZ-BQBZGAKWSA-N 1 1 188.227 -1.183 10 0 AAAEMO C[NH2+][C@@H]1C[C@H](N)[C@H](O)[C@H](O)[C@@H]1O 13439332 571982083 /nfs/dbraw/zinc/98/20/83/571982083.db2.gz UVMKZRHHUOWSAC-FHKSGDNWSA-N 1 1 176.216 -2.612 10 0 AAAEMO OC[C@H]1[NH2+][C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O 13519475 571985879 /nfs/dbraw/zinc/98/58/79/571985879.db2.gz BGMYHTUCJVZIRP-RWOPYEJCSA-N 1 1 179.172 -3.648 10 0 AAAEMO CN(CCO)[C@@](C)(C[NH3+])c1c[nH]nn1 74214953 571989544 /nfs/dbraw/zinc/98/95/44/571989544.db2.gz BBGLPQRTFWXHBW-QMMMGPOBSA-N 1 1 199.258 -1.097 10 0 AAAEMO C[N@H+]1CCN2CCNC(=O)[C@@H]2C1 39113671 571994599 /nfs/dbraw/zinc/99/45/99/571994599.db2.gz ODSRRKSPVKNYAV-ZETCQYMHSA-N 1 1 169.228 -1.268 10 0 AAAEMO C[N@H+](CCCO)[C@H]1CC(=O)NC1=O 300865663 571995312 /nfs/dbraw/zinc/99/53/12/571995312.db2.gz WFPZJIQQRDCNLF-LURJTMIESA-N 1 1 186.211 -1.284 10 0 AAAEMO C[N@@H+](CCCO)[C@H]1CC(=O)NC1=O 300865663 571995315 /nfs/dbraw/zinc/99/53/15/571995315.db2.gz WFPZJIQQRDCNLF-LURJTMIESA-N 1 1 186.211 -1.284 10 0 AAAEMO C[NH2+]Cc1nnc(N(C)CC(N)=O)o1 234383862 571996083 /nfs/dbraw/zinc/99/60/83/571996083.db2.gz CQIZFQCECMYAPB-UHFFFAOYSA-N 1 1 199.214 -1.290 10 0 AAAEMO C[N@H+](CCCO)[C@@H]1CC(=O)NC1=O 300865668 571996182 /nfs/dbraw/zinc/99/61/82/571996182.db2.gz WFPZJIQQRDCNLF-ZCFIWIBFSA-N 1 1 186.211 -1.284 10 0 AAAEMO C[N@@H+](CCCO)[C@@H]1CC(=O)NC1=O 300865668 571996183 /nfs/dbraw/zinc/99/61/83/571996183.db2.gz WFPZJIQQRDCNLF-ZCFIWIBFSA-N 1 1 186.211 -1.284 10 0 AAAEMO C[NH+](C)CCCNC[C@H](O)CO 33607943 571999550 /nfs/dbraw/zinc/99/95/50/571999550.db2.gz RXFQHLJNQDJBEG-QMMMGPOBSA-N 1 1 176.260 -1.119 10 0 AAAEMO CN(C)CCC[NH2+]C[C@H](O)CO 33607943 571999552 /nfs/dbraw/zinc/99/95/52/571999552.db2.gz RXFQHLJNQDJBEG-QMMMGPOBSA-N 1 1 176.260 -1.119 10 0 AAAEMO C[NH2+]C[C@H](C)CN1C[C@H](O)[C@@H](O)C1 234388575 571999734 /nfs/dbraw/zinc/99/97/34/571999734.db2.gz HBAWXQAIIZEQAJ-CIUDSAMLSA-N 1 1 188.271 -1.121 10 0 AAAEMO OC[C@H](O)C[N@H+]1CC[C@@H](O)[C@@H](O)C1 687697517 572000509 /nfs/dbraw/zinc/00/05/09/572000509.db2.gz XARLLRBQLIDUAU-PRJMDXOYSA-N 1 1 191.227 -2.233 10 0 AAAEMO Cn1nnc(C[C@]2(O)CC[N@@H+](C)C2)n1 234355739 572004765 /nfs/dbraw/zinc/00/47/65/572004765.db2.gz MMVIUGWARXZLEV-MRVPVSSYSA-N 1 1 197.242 -1.181 10 0 AAAEMO COC[C@@H]([NH3+])C(=O)Cc1nnn(C)n1 300228683 572010486 /nfs/dbraw/zinc/01/04/86/572010486.db2.gz RXMJIINNTSSQHH-RXMQYKEDSA-N 1 1 199.214 -1.705 10 0 AAAEMO C[C@H](CS(C)(=O)=O)[NH2+]CC(N)=O 81898575 572011670 /nfs/dbraw/zinc/01/16/70/572011670.db2.gz MIMQVARYUZNSAN-RXMQYKEDSA-N 1 1 194.256 -1.506 10 0 AAAEMO C[C@@H](CS(C)(=O)=O)[NH2+]CC(N)=O 81898574 572011768 /nfs/dbraw/zinc/01/17/68/572011768.db2.gz MIMQVARYUZNSAN-YFKPBYRVSA-N 1 1 194.256 -1.506 10 0 AAAEMO [NH2+]=C(CO)CO 33488588 572014877 /nfs/dbraw/zinc/01/48/77/572014877.db2.gz KDTYPZFSZIBLTH-UHFFFAOYSA-N 1 1 89.094 -1.009 10 0 AAAEMO O=C1N[C@H](CO)C(=O)N2CC[NH2+]C[C@H]12 14740349 572017716 /nfs/dbraw/zinc/01/77/16/572017716.db2.gz MGGVQZFQTOIVOD-PHDIDXHHSA-N 1 1 199.210 -2.723 10 0 AAAEMO NC(=[NH2+])NCCS[C@@H]([NH3+])C(=O)[O-] 98189653 572019058 /nfs/dbraw/zinc/01/90/58/572019058.db2.gz IPHAQDHHQXLPOT-GSVOUGTGSA-N 1 1 192.244 -1.428 10 0 AAAEMO [NH3+][C@H](CO)C(=O)O[C@@H]1CCOC1 82454323 572020466 /nfs/dbraw/zinc/02/04/66/572020466.db2.gz DFHYKTNJZYTBMY-PHDIDXHHSA-N 1 1 175.184 -1.362 10 0 AAAEMO [NH3+][C@H](CO)C(=O)O[C@H]1CCOC1 82454325 572020527 /nfs/dbraw/zinc/02/05/27/572020527.db2.gz DFHYKTNJZYTBMY-NTSWFWBYSA-N 1 1 175.184 -1.362 10 0 AAAEMO [NH3+][C@@H](CO)C(=O)O[C@H]1CCOC1 82454330 572020502 /nfs/dbraw/zinc/02/05/02/572020502.db2.gz DFHYKTNJZYTBMY-WDSKDSINSA-N 1 1 175.184 -1.362 10 0 AAAEMO OC[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@@H](O)CC[N@H+]21 14811455 572021889 /nfs/dbraw/zinc/02/18/89/572021889.db2.gz AIQMLBKBQCVDEY-LQOSVEJXSA-N 1 1 189.211 -2.482 10 0 AAAEMO [NH3+][C@@H](CO)C(=O)O[C@@H]1CCOC1 82454329 572022557 /nfs/dbraw/zinc/02/25/57/572022557.db2.gz DFHYKTNJZYTBMY-RITPCOANSA-N 1 1 175.184 -1.362 10 0 AAAEMO C[C@H]1O[C@H](O)[C@@H](N)C[C@@H]1[NH3+] 14965433 572027441 /nfs/dbraw/zinc/02/74/41/572027441.db2.gz WVRYUZLJBOBIFJ-VANKVMQKSA-N 1 1 146.190 -1.232 10 0 AAAEMO C[C@@H]1O[C@H](O)[C@@H](N)C[C@@H]1[NH3+] 14965429 572027481 /nfs/dbraw/zinc/02/74/81/572027481.db2.gz WVRYUZLJBOBIFJ-BXKVDMCESA-N 1 1 146.190 -1.232 10 0 AAAEMO OC[C@@H]1[C@H](O)C[N@H+]2CC[C@@H](O)[C@@H]12 15060574 572030312 /nfs/dbraw/zinc/03/03/12/572030312.db2.gz HRBZHPMMNALVKR-WCTZXXKLSA-N 1 1 173.212 -1.595 10 0 AAAEMO OC[C@@H]1[NH2+]C[C@H](F)[C@@H](O)[C@@H]1O 207168994 572032392 /nfs/dbraw/zinc/03/23/92/572032392.db2.gz KXZREBFWDJJIRA-UNTFVMJOSA-N 1 1 165.164 -1.990 10 0 AAAEMO C[C@H]1CC[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)[N@@H+]12 15060537 572031835 /nfs/dbraw/zinc/03/18/35/572031835.db2.gz AGLLYYHKZWZSKX-CBHQDSPSSA-N 1 1 187.239 -1.064 10 0 AAAEMO O=C(NC1[C@@H]2C[NH2+]C[C@H]12)c1nc[nH]n1 82504794 572035113 /nfs/dbraw/zinc/03/51/13/572035113.db2.gz OPGMRATYUKXFCW-XEAPYIEGSA-N 1 1 193.210 -1.248 10 0 AAAEMO N=C1N=CCN[N+]1=O 334138620 572043875 /nfs/dbraw/zinc/04/38/75/572043875.db2.gz IQAQFYOGFRHKBF-UHFFFAOYSA-N 1 1 113.100 -1.263 10 0 AAAEMO C[C@H]1CN([C@@H]2C[NH2+]C[C@@H]2O)CCN1C 82524571 572044287 /nfs/dbraw/zinc/04/42/87/572044287.db2.gz CIJHQKVUXZWONK-AEJSXWLSSA-N 1 1 199.298 -1.045 10 0 AAAEMO O[C@@H]1[C@H](O)C[N@@H+]2CC[C@@H](O)[C@H]12 33961454 572047315 /nfs/dbraw/zinc/04/73/15/572047315.db2.gz VITWQXFCXWSTHM-DBRKOABJSA-N 1 1 159.185 -1.843 10 0 AAAEMO C[C@H](O)C[NH2+]C[C@@H]1NC[C@H](O)[C@@H]1O 386541837 572051344 /nfs/dbraw/zinc/05/13/44/572051344.db2.gz DMVZBDMOAQORSE-DKXJUACHSA-N 1 1 190.243 -2.350 10 0 AAAEMO CN(CC[NH+](C)C)C[C@@H](N)C(N)=O 82543356 572056410 /nfs/dbraw/zinc/05/64/10/572056410.db2.gz MMDLGIMKWYEABO-SSDOTTSWSA-N 1 1 188.275 -1.708 10 0 AAAEMO CN(CC[NH+](C)C)C[C@H](N)C(N)=O 82543355 572056798 /nfs/dbraw/zinc/05/67/98/572056798.db2.gz MMDLGIMKWYEABO-ZETCQYMHSA-N 1 1 188.275 -1.708 10 0 AAAEMO O[C@H]1C[N@H+]2CCC[C@H]2[C@@H](O)[C@@H]1O 34115571 572057603 /nfs/dbraw/zinc/05/76/03/572057603.db2.gz NCQXPGNMJJWGLP-RULNZFCNSA-N 1 1 173.212 -1.453 10 0 AAAEMO O[C@H]1CC[N@H+]2C[C@H](O)[C@@H](O)[C@@H](O)[C@H]12 34216523 572063860 /nfs/dbraw/zinc/06/38/60/572063860.db2.gz JDVVGAQPNNXQDW-ZXVYDBTHSA-N 1 1 189.211 -2.482 10 0 AAAEMO C[NH+]1CCN(C(=O)NCCO)CC1 34223922 572064754 /nfs/dbraw/zinc/06/47/54/572064754.db2.gz OPWWESRJWHOPFK-UHFFFAOYSA-N 1 1 187.243 -1.064 10 0 AAAEMO CCOC(=O)[C@@H]1NC(=O)[C@H]1[NH3+] 34253607 572067137 /nfs/dbraw/zinc/06/71/37/572067137.db2.gz OILYITFIKIYFPC-IUYQGCFVSA-N 1 1 158.157 -1.625 10 0 AAAEMO CCOC(=O)[C@H]1NC(=O)[C@H]1[NH3+] 34253606 572067747 /nfs/dbraw/zinc/06/77/47/572067747.db2.gz OILYITFIKIYFPC-IMJSIDKUSA-N 1 1 158.157 -1.625 10 0 AAAEMO CCOC(=O)[C@@H]1NC(=O)[C@@H]1[NH3+] 34253609 572067971 /nfs/dbraw/zinc/06/79/71/572067971.db2.gz OILYITFIKIYFPC-QWWZWVQMSA-N 1 1 158.157 -1.625 10 0 AAAEMO CCOC(=O)[C@H]1NC(=O)[C@@H]1[NH3+] 34253608 572068147 /nfs/dbraw/zinc/06/81/47/572068147.db2.gz OILYITFIKIYFPC-DMTCNVIQSA-N 1 1 158.157 -1.625 10 0 AAAEMO C[N@H+]1C[C@@H](O)[C@H](O)[C@@H]1CO 34278552 572070262 /nfs/dbraw/zinc/07/02/62/572070262.db2.gz UBVOJPDDTVFNFJ-KVQBGUIXSA-N 1 1 147.174 -1.986 10 0 AAAEMO CN1C(=O)C[C@@H](NCC[NH+](C)C)C1=O 36850553 572070479 /nfs/dbraw/zinc/07/04/79/572070479.db2.gz MUBZAMHWUSYCOX-SSDOTTSWSA-N 1 1 199.254 -1.105 10 0 AAAEMO CN(C)C(=O)C[NH2+][C@@H]1CC(=O)NC1=O 36853637 572070634 /nfs/dbraw/zinc/07/06/34/572070634.db2.gz IZYKTIDCHKGHKP-RXMQYKEDSA-N 1 1 199.210 -1.921 10 0 AAAEMO C[NH+](C)CCN[C@H]1CC(=O)NC1=O 36853405 572070775 /nfs/dbraw/zinc/07/07/75/572070775.db2.gz SKNZOFNTHOIDSA-LURJTMIESA-N 1 1 185.227 -1.447 10 0 AAAEMO O[C@@H]1[C@H]2C[NH2+][C@H](CO2)[C@H]1O 34449546 572081311 /nfs/dbraw/zinc/08/13/11/572081311.db2.gz PHQLREJMRPDLLZ-KVTDHHQDSA-N 1 1 145.158 -1.921 10 0 AAAEMO CNC(=O)CCCN1CC[NH2+]CC1=O 82673126 572081944 /nfs/dbraw/zinc/08/19/44/572081944.db2.gz JZDHWLBUAKYVIC-UHFFFAOYSA-N 1 1 199.254 -1.056 10 0 AAAEMO NC(=O)C[NH2+]C[C@@H](O)C(F)(F)F 82680705 572084760 /nfs/dbraw/zinc/08/47/60/572084760.db2.gz PHQKTRADXLMYEL-GSVOUGTGSA-N 1 1 186.133 -1.016 10 0 AAAEMO Nc1nc(NCCO)[nH+]c(N)c1N 34487014 572086106 /nfs/dbraw/zinc/08/61/06/572086106.db2.gz OMJARNBSHJQFBP-UHFFFAOYSA-N 1 1 184.203 -1.373 10 0 AAAEMO O[C@H]1C[N@@H+]2CC[C@@H](O)[C@@H]2[C@@H](O)[C@@H]1O 16952677 572086053 /nfs/dbraw/zinc/08/60/53/572086053.db2.gz JDVVGAQPNNXQDW-OZRXBMAMSA-N 1 1 189.211 -2.482 10 0 AAAEMO NC(=O)C[NH2+]C[C@H](O)C(F)(F)F 82680704 572086512 /nfs/dbraw/zinc/08/65/12/572086512.db2.gz PHQKTRADXLMYEL-VKHMYHEASA-N 1 1 186.133 -1.016 10 0 AAAEMO OC[C@H]1[C@@H](O)[C@H](O)[C@H]2CCC[N@@H+]12 34484446 572086989 /nfs/dbraw/zinc/08/69/89/572086989.db2.gz STFSMGASTIYWRS-ULAWRXDQSA-N 1 1 173.212 -1.453 10 0 AAAEMO OC[C@@H]1[C@@H](O)C[N@H+]2CC[C@H](O)[C@@H]12 34499570 572087949 /nfs/dbraw/zinc/08/79/49/572087949.db2.gz HRBZHPMMNALVKR-VGRMVHKJSA-N 1 1 173.212 -1.595 10 0 AAAEMO [NH3+]CC[C@H]1N[C@@H](O)[C@H](O)[C@@H]1O 34586741 572098390 /nfs/dbraw/zinc/09/83/90/572098390.db2.gz HDOPJFVJFAZHJT-KAZBKCHUSA-N 1 1 162.189 -2.653 10 0 AAAEMO CN(C)C(=O)C[NH+]1CC(CO)C1 84989513 572088998 /nfs/dbraw/zinc/08/89/98/572088998.db2.gz GZNBVPASOHOVMO-UHFFFAOYSA-N 1 1 172.228 -1.001 10 0 AAAEMO C[C@@H](CN1CC(C[NH3+])C1)C(N)=O 84988125 572089838 /nfs/dbraw/zinc/08/98/38/572089838.db2.gz CHUIZXFDRPMUSE-LURJTMIESA-N 1 1 171.244 -1.002 10 0 AAAEMO C[C@@H](CN)[NH2+]C(C)(CO)CO 235124049 572090120 /nfs/dbraw/zinc/09/01/20/572090120.db2.gz IWAAHZNPRORWNZ-LURJTMIESA-N 1 1 162.233 -1.334 10 0 AAAEMO N[C@H]1[C@H](O)C[N@H+]2CC[C@@H](O)[C@@H]12 34545672 572093581 /nfs/dbraw/zinc/09/35/81/572093581.db2.gz RAMVDEBISQYIMX-JWXFUTCRSA-N 1 1 158.201 -1.877 10 0 AAAEMO [NH3+][C@H]1[C@H](O)CN2CC[C@@H](O)[C@@H]12 34545672 572093583 /nfs/dbraw/zinc/09/35/83/572093583.db2.gz RAMVDEBISQYIMX-JWXFUTCRSA-N 1 1 158.201 -1.877 10 0 AAAEMO CCCNC(=O)C[NH2+]CC(=O)NC 37116286 572096096 /nfs/dbraw/zinc/09/60/96/572096096.db2.gz RYYGSQHXUFMGMV-UHFFFAOYSA-N 1 1 187.243 -1.152 10 0 AAAEMO O[C@H]1C[N@H+]2CCC[C@H]2[C@H](O)[C@H]1O 34567442 572096441 /nfs/dbraw/zinc/09/64/41/572096441.db2.gz NCQXPGNMJJWGLP-XAMCCFCMSA-N 1 1 173.212 -1.453 10 0 AAAEMO C[C@@H](C[NH3+])NCCCS(N)(=O)=O 235129974 572098391 /nfs/dbraw/zinc/09/83/91/572098391.db2.gz RGPHGSBYLGXEOT-LURJTMIESA-N 1 1 195.288 -1.398 10 0 AAAEMO C[C@@H](CN)[NH2+]CCNC(N)=O 235131146 572100365 /nfs/dbraw/zinc/10/03/65/572100365.db2.gz NGKIGGLHYIJUBS-YFKPBYRVSA-N 1 1 160.221 -1.409 10 0 AAAEMO CNC(=O)C[NH2+]CC(=O)NC(C)C 37116284 572100917 /nfs/dbraw/zinc/10/09/17/572100917.db2.gz WPJNHKZXJVZKHS-UHFFFAOYSA-N 1 1 187.243 -1.153 10 0 AAAEMO C[C@@H](CN)[NH2+]CCOCCO 235131559 572101038 /nfs/dbraw/zinc/10/10/38/572101038.db2.gz DNGQZSPIUDGEAH-ZETCQYMHSA-N 1 1 162.233 -1.068 10 0 AAAEMO CN(C)CCNS(=O)(=O)CC[NH3+] 37116314 572101554 /nfs/dbraw/zinc/10/15/54/572101554.db2.gz KUDKVNMXARPPQT-UHFFFAOYSA-N 1 1 195.288 -1.574 10 0 AAAEMO C[C@@H](CN)[NH2+]C[C@](C)(O)CO 235136680 572103023 /nfs/dbraw/zinc/10/30/23/572103023.db2.gz YAMGTVGWGNBPIJ-BQBZGAKWSA-N 1 1 162.233 -1.334 10 0 AAAEMO OCCN1CCNCC[NH2+]CC1 34745001 572107555 /nfs/dbraw/zinc/10/75/55/572107555.db2.gz OKQNNODHXQABEY-UHFFFAOYSA-N 1 1 173.260 -1.527 10 0 AAAEMO CCN(C)C(=O)C[NH2+]CC(N)=O 37223340 572108736 /nfs/dbraw/zinc/10/87/36/572108736.db2.gz UZBKTLACDZQARE-UHFFFAOYSA-N 1 1 173.216 -1.460 10 0 AAAEMO COC(=O)CNN1CC[NH+](C)CC1 215089038 572120773 /nfs/dbraw/zinc/12/07/73/572120773.db2.gz DGQFAJFZHIVPHR-UHFFFAOYSA-N 1 1 187.243 -1.089 10 0 AAAEMO C[NH+]1CCN(NC[C@@H](O)CO)CC1 215114512 572123747 /nfs/dbraw/zinc/12/37/47/572123747.db2.gz LWVZULWBXHVROG-MRVPVSSYSA-N 1 1 189.259 -1.908 10 0 AAAEMO [NH3+]C[C@@H]([NH2+]CCOCCO)C(=O)[O-] 300952626 572133402 /nfs/dbraw/zinc/13/34/02/572133402.db2.gz FORDNIVUIMVVFJ-ZCFIWIBFSA-N 1 1 192.215 -2.003 10 0 AAAEMO CN1CCN(CC[C@@H]([NH3+])CO)CC1 82884533 572135429 /nfs/dbraw/zinc/13/54/29/572135429.db2.gz MPRFIZIENDDWIJ-SECBINFHSA-N 1 1 187.287 -1.057 10 0 AAAEMO CCN1CCN(C[C@@H]([NH3+])CO)CC1 82884086 572135546 /nfs/dbraw/zinc/13/55/46/572135546.db2.gz MTZWXRSBXZWVJW-SECBINFHSA-N 1 1 187.287 -1.057 10 0 AAAEMO CN1CCN(CC[C@H]([NH3+])CO)CC1 82884532 572135722 /nfs/dbraw/zinc/13/57/22/572135722.db2.gz MPRFIZIENDDWIJ-VIFPVBQESA-N 1 1 187.287 -1.057 10 0 AAAEMO C[NH2+][C@H](CO)CN1CCN(C)CC1 82884577 572136668 /nfs/dbraw/zinc/13/66/68/572136668.db2.gz CTECDWYNJFVRJQ-VIFPVBQESA-N 1 1 187.287 -1.186 10 0 AAAEMO COC[C@@H](C)OC(=O)[C@H]([NH3+])CO 69735509 572138760 /nfs/dbraw/zinc/13/87/60/572138760.db2.gz RDOYPKAXLZRTAG-PHDIDXHHSA-N 1 1 177.200 -1.116 10 0 AAAEMO COC[C@H](C)OC(=O)[C@H]([NH3+])CO 69735508 572139487 /nfs/dbraw/zinc/13/94/87/572139487.db2.gz RDOYPKAXLZRTAG-NTSWFWBYSA-N 1 1 177.200 -1.116 10 0 AAAEMO C[NH2+][C@@H](CO)CN1CCN(C)CC1 82884578 572138139 /nfs/dbraw/zinc/13/81/39/572138139.db2.gz CTECDWYNJFVRJQ-SECBINFHSA-N 1 1 187.287 -1.186 10 0 AAAEMO CCN1CCN(C[C@H]([NH3+])CO)CC1 82884084 572138363 /nfs/dbraw/zinc/13/83/63/572138363.db2.gz MTZWXRSBXZWVJW-VIFPVBQESA-N 1 1 187.287 -1.057 10 0 AAAEMO COC[C@H](C)OC(=O)[C@@H]([NH3+])CO 69735510 572138866 /nfs/dbraw/zinc/13/88/66/572138866.db2.gz RDOYPKAXLZRTAG-WDSKDSINSA-N 1 1 177.200 -1.116 10 0 AAAEMO COC[C@@H](C)OC(=O)[C@@H]([NH3+])CO 69735511 572139652 /nfs/dbraw/zinc/13/96/52/572139652.db2.gz RDOYPKAXLZRTAG-RITPCOANSA-N 1 1 177.200 -1.116 10 0 AAAEMO C[C@@H](CO)NC(=O)[C@@H]([NH3+])CC(N)=O 37482083 572153808 /nfs/dbraw/zinc/15/38/08/572153808.db2.gz PFMPEWZCNKCGJN-WHFBIAKZSA-N 1 1 189.215 -2.314 10 0 AAAEMO C[C@H](CO)NC(=O)[C@@H]([NH3+])CC(N)=O 37482084 572154054 /nfs/dbraw/zinc/15/40/54/572154054.db2.gz PFMPEWZCNKCGJN-UHNVWZDZSA-N 1 1 189.215 -2.314 10 0 AAAEMO C[C@H](O)CNC(=O)[C@H]([NH3+])CC(N)=O 37482071 572154690 /nfs/dbraw/zinc/15/46/90/572154690.db2.gz JWDUVSNNOCPTRB-CRCLSJGQSA-N 1 1 189.215 -2.314 10 0 AAAEMO C[C@H](CO)NC(=O)[C@H]([NH3+])CC(N)=O 37482082 572156035 /nfs/dbraw/zinc/15/60/35/572156035.db2.gz PFMPEWZCNKCGJN-RFZPGFLSSA-N 1 1 189.215 -2.314 10 0 AAAEMO C[C@@H](CO)NC(=O)[C@H]([NH3+])CC(N)=O 37482081 572156993 /nfs/dbraw/zinc/15/69/93/572156993.db2.gz PFMPEWZCNKCGJN-CRCLSJGQSA-N 1 1 189.215 -2.314 10 0 AAAEMO NC(=O)C[C@H]([NH3+])C(=O)NCC1CC1 37481673 572158518 /nfs/dbraw/zinc/15/85/18/572158518.db2.gz UAAKCOQKFXECHT-LURJTMIESA-N 1 1 185.227 -1.285 10 0 AAAEMO CN(C(=O)[C@@H]([NH3+])CC(N)=O)C1CC1 37481939 572159055 /nfs/dbraw/zinc/15/90/55/572159055.db2.gz QUVRFZGYFLZACD-LURJTMIESA-N 1 1 185.227 -1.190 10 0 AAAEMO CCCNC(=O)[C@H]([NH3+])CC(N)=O 37481565 572159267 /nfs/dbraw/zinc/15/92/67/572159267.db2.gz PEZRHFVOOUNCBU-RXMQYKEDSA-N 1 1 173.216 -1.285 10 0 AAAEMO CC(C)CNC(=O)[C@@H]([NH3+])CC(N)=O 37481618 572159451 /nfs/dbraw/zinc/15/94/51/572159451.db2.gz AFIDAYOVOJIULF-LURJTMIESA-N 1 1 187.243 -1.039 10 0 AAAEMO CC(C)CNC(=O)[C@H]([NH3+])CC(N)=O 37481617 572159760 /nfs/dbraw/zinc/15/97/60/572159760.db2.gz AFIDAYOVOJIULF-ZCFIWIBFSA-N 1 1 187.243 -1.039 10 0 AAAEMO CCCNC(=O)[C@@H]([NH3+])CC(N)=O 37481566 572160124 /nfs/dbraw/zinc/16/01/24/572160124.db2.gz PEZRHFVOOUNCBU-YFKPBYRVSA-N 1 1 173.216 -1.285 10 0 AAAEMO CNC(=O)C[NH2+]CCS(C)(=O)=O 37489577 572162104 /nfs/dbraw/zinc/16/21/04/572162104.db2.gz RATUWNSOKTUESS-UHFFFAOYSA-N 1 1 194.256 -1.633 10 0 AAAEMO CN1CCN(C[C@@H]([NH3+])CCO)CC1 82988289 572163266 /nfs/dbraw/zinc/16/32/66/572163266.db2.gz WQSKRNMSFBUINS-VIFPVBQESA-N 1 1 187.287 -1.057 10 0 AAAEMO CN1CCN(C[C@H]([NH3+])CCO)CC1 82988288 572164015 /nfs/dbraw/zinc/16/40/15/572164015.db2.gz WQSKRNMSFBUINS-SECBINFHSA-N 1 1 187.287 -1.057 10 0 AAAEMO NC(=O)[C@H](O)CN[C@H]1CC[C@H]([NH3+])C1 300397514 572166163 /nfs/dbraw/zinc/16/61/63/572166163.db2.gz NXMTVBWSHLUNLD-LYFYHCNISA-N 1 1 187.243 -1.698 10 0 AAAEMO NC(=O)[C@H](O)CN[C@@H]1CC[C@H]([NH3+])C1 300397516 572166229 /nfs/dbraw/zinc/16/62/29/572166229.db2.gz NXMTVBWSHLUNLD-RRKCRQDMSA-N 1 1 187.243 -1.698 10 0 AAAEMO CN(C)C[C@H](O)C[S@](=O)CC[NH3+] 393346472 572171044 /nfs/dbraw/zinc/17/10/44/572171044.db2.gz FIBMVWFPYIMXNY-JVXZTZIISA-N 1 1 194.300 -1.384 10 0 AAAEMO CN(C)C[C@@H](O)C[S@](=O)CC[NH3+] 393346471 572171131 /nfs/dbraw/zinc/17/11/31/572171131.db2.gz FIBMVWFPYIMXNY-JMCQJSRRSA-N 1 1 194.300 -1.384 10 0 AAAEMO CN(C)C[C@@H](O)C[S@@](=O)CC[NH3+] 393346473 572171497 /nfs/dbraw/zinc/17/14/97/572171497.db2.gz FIBMVWFPYIMXNY-KRTXAFLBSA-N 1 1 194.300 -1.384 10 0 AAAEMO OC[C@H]1O[C@H]2C[NH2+]C[C@@H]1O2 18872532 572171857 /nfs/dbraw/zinc/17/18/57/572171857.db2.gz LQPGODDOSFMBMQ-JKUQZMGJSA-N 1 1 145.158 -1.308 10 0 AAAEMO OC[C@@H]1O[C@H]2C[NH2+]C[C@@H]1O2 18872529 572172735 /nfs/dbraw/zinc/17/27/35/572172735.db2.gz LQPGODDOSFMBMQ-ZLUOBGJFSA-N 1 1 145.158 -1.308 10 0 AAAEMO CN(C)C[C@H](O)C[S@@](=O)CC[NH3+] 393346474 572173588 /nfs/dbraw/zinc/17/35/88/572173588.db2.gz FIBMVWFPYIMXNY-MADCSZMMSA-N 1 1 194.300 -1.384 10 0 AAAEMO NC(=O)C[NH2+]Cc1cnn(CCO)c1 82924669 572176868 /nfs/dbraw/zinc/17/68/68/572176868.db2.gz IPTHECLMZDFAKP-UHFFFAOYSA-N 1 1 198.226 -1.550 10 0 AAAEMO N[C@@]1(C(=O)NCCC[NH3+])CCOC1 82963911 572184643 /nfs/dbraw/zinc/18/46/43/572184643.db2.gz ZPVYLACACWIUHC-QMMMGPOBSA-N 1 1 187.243 -1.431 10 0 AAAEMO N[C@]1(C(=O)NCCC[NH3+])CCOC1 82963912 572184885 /nfs/dbraw/zinc/18/48/85/572184885.db2.gz ZPVYLACACWIUHC-MRVPVSSYSA-N 1 1 187.243 -1.431 10 0 AAAEMO C[NH2+]CCN1CC[N@@H+](C)[C@@H](CO)C1 249848904 572189624 /nfs/dbraw/zinc/18/96/24/572189624.db2.gz IBCCQODOJDQRKB-SECBINFHSA-N 1 1 187.287 -1.186 10 0 AAAEMO C[NH2+]CCN1CCN(C)[C@@H](CO)C1 249848904 572189629 /nfs/dbraw/zinc/18/96/29/572189629.db2.gz IBCCQODOJDQRKB-SECBINFHSA-N 1 1 187.287 -1.186 10 0 AAAEMO C[NH2+]CCN1CCN(C)C[C@H]1CO 249857114 572190710 /nfs/dbraw/zinc/19/07/10/572190710.db2.gz RYTINEARGOBTCI-VIFPVBQESA-N 1 1 187.287 -1.186 10 0 AAAEMO CN(CCO)C(=O)[C@H]([NH3+])CC(N)=O 37809256 572195185 /nfs/dbraw/zinc/19/51/85/572195185.db2.gz QYPNHTPUZFCKJR-RXMQYKEDSA-N 1 1 189.215 -2.360 10 0 AAAEMO CN(CCO)C(=O)[C@@H]([NH3+])CC(N)=O 37809257 572194839 /nfs/dbraw/zinc/19/48/39/572194839.db2.gz QYPNHTPUZFCKJR-YFKPBYRVSA-N 1 1 189.215 -2.360 10 0 AAAEMO COC(=O)CC[NH2+][C@@H](C[NH3+])C(=O)[O-] 300973980 572197275 /nfs/dbraw/zinc/19/72/75/572197275.db2.gz HLDQLSRVANODOC-YFKPBYRVSA-N 1 1 190.199 -1.449 10 0 AAAEMO COC(=O)CC[NH2+][C@H](C[NH3+])C(=O)[O-] 300973978 572197864 /nfs/dbraw/zinc/19/78/64/572197864.db2.gz HLDQLSRVANODOC-RXMQYKEDSA-N 1 1 190.199 -1.449 10 0 AAAEMO NC(=O)[C@@H](O)C[NH2+]Cc1cnoc1 686231138 572199544 /nfs/dbraw/zinc/19/95/44/572199544.db2.gz ZWWVCKGEWGCYRJ-LURJTMIESA-N 1 1 185.183 -1.390 10 0 AAAEMO C[C@H](C[NH3+])N1CCN(CCO)CC1 19794320 572201704 /nfs/dbraw/zinc/20/17/04/572201704.db2.gz NIYGQOSUIYOEML-SECBINFHSA-N 1 1 187.287 -1.057 10 0 AAAEMO NC(=O)[C@H](O)C[NH2+]Cc1cnoc1 686231141 572202334 /nfs/dbraw/zinc/20/23/34/572202334.db2.gz ZWWVCKGEWGCYRJ-ZCFIWIBFSA-N 1 1 185.183 -1.390 10 0 AAAEMO C[C@H]([NH3+])[C@H]1CNCCN1 36415421 572206550 /nfs/dbraw/zinc/20/65/50/572206550.db2.gz HRZIKVFUSMDSCU-NTSWFWBYSA-N 1 1 129.207 -1.105 10 0 AAAEMO C[C@H]([NH3+])[C@@H]1CNCCN1 36415418 572207795 /nfs/dbraw/zinc/20/77/95/572207795.db2.gz HRZIKVFUSMDSCU-WDSKDSINSA-N 1 1 129.207 -1.105 10 0 AAAEMO N[C@H]1C[NH2+][C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 36456172 572211093 /nfs/dbraw/zinc/21/10/93/572211093.db2.gz VHDYNRPSWUKGJN-CQOGJGKDSA-N 1 1 192.215 -3.640 10 0 AAAEMO [NH3+][C@H]1[C@H](O)N[C@@H](CO)[C@@H]1O 36466216 572212701 /nfs/dbraw/zinc/21/27/01/572212701.db2.gz JYKNHWXERVKWQY-QTBDOELSSA-N 1 1 148.162 -3.043 10 0 AAAEMO CONCC(=O)N1CC[NH+](C)CC1 70268401 572215757 /nfs/dbraw/zinc/21/57/57/572215757.db2.gz OIDLJUGQJIVPNC-UHFFFAOYSA-N 1 1 187.243 -1.089 10 0 AAAEMO C[C@@H](O)C[N@H+](C)[C@H](C[NH3+])C(=O)[O-] 300984043 572221085 /nfs/dbraw/zinc/22/10/85/572221085.db2.gz INJFAAFPRUOBKR-PHDIDXHHSA-N 1 1 176.216 -1.289 10 0 AAAEMO C[C@@H](O)C[N@@H+](C)[C@H](C[NH3+])C(=O)[O-] 300984043 572221089 /nfs/dbraw/zinc/22/10/89/572221089.db2.gz INJFAAFPRUOBKR-PHDIDXHHSA-N 1 1 176.216 -1.289 10 0 AAAEMO C[C@@H](O)C[N@H+](C)[C@@H](C[NH3+])C(=O)[O-] 300984046 572222434 /nfs/dbraw/zinc/22/24/34/572222434.db2.gz INJFAAFPRUOBKR-RITPCOANSA-N 1 1 176.216 -1.289 10 0 AAAEMO C[C@@H](O)C[N@@H+](C)[C@@H](C[NH3+])C(=O)[O-] 300984046 572222438 /nfs/dbraw/zinc/22/24/38/572222438.db2.gz INJFAAFPRUOBKR-RITPCOANSA-N 1 1 176.216 -1.289 10 0 AAAEMO C[C@H](O)C[N@H+](C)[C@@H](C[NH3+])C(=O)[O-] 300984048 572222854 /nfs/dbraw/zinc/22/28/54/572222854.db2.gz INJFAAFPRUOBKR-WDSKDSINSA-N 1 1 176.216 -1.289 10 0 AAAEMO C[C@H](O)C[N@@H+](C)[C@@H](C[NH3+])C(=O)[O-] 300984048 572222855 /nfs/dbraw/zinc/22/28/55/572222855.db2.gz INJFAAFPRUOBKR-WDSKDSINSA-N 1 1 176.216 -1.289 10 0 AAAEMO C[N@H+]1CC[C@@H](N[C@@H](C[NH3+])C(=O)[O-])C1 300987876 572224554 /nfs/dbraw/zinc/22/45/54/572224554.db2.gz IYWBWESYKFJUQI-RQJHMYQMSA-N 1 1 187.243 -1.308 10 0 AAAEMO C[N@H+]1CC[C@@H](N[C@H](C[NH3+])C(=O)[O-])C1 300987873 572224660 /nfs/dbraw/zinc/22/46/60/572224660.db2.gz IYWBWESYKFJUQI-RNFRBKRXSA-N 1 1 187.243 -1.308 10 0 AAAEMO C[NH+](C)CCN[C@H]1COC[C@H]1O 37883234 572225303 /nfs/dbraw/zinc/22/53/03/572225303.db2.gz UGMJDIFTAZDZRD-JGVFFNPUSA-N 1 1 174.244 -1.103 10 0 AAAEMO C[N@H+]1CC[C@H](N[C@@H](C[NH3+])C(=O)[O-])C1 300987866 572225986 /nfs/dbraw/zinc/22/59/86/572225986.db2.gz IYWBWESYKFJUQI-BQBZGAKWSA-N 1 1 187.243 -1.308 10 0 AAAEMO C[NH+](C)CCN[C@@H]1COC[C@@H]1O 37883231 572226025 /nfs/dbraw/zinc/22/60/25/572226025.db2.gz UGMJDIFTAZDZRD-SFYZADRCSA-N 1 1 174.244 -1.103 10 0 AAAEMO C[NH+](C)CCN[C@H]1COC[C@@H]1O 37883232 572226295 /nfs/dbraw/zinc/22/62/95/572226295.db2.gz UGMJDIFTAZDZRD-YUMQZZPRSA-N 1 1 174.244 -1.103 10 0 AAAEMO NC(=O)OCC[NH2+][C@@H](C[NH3+])C(=O)[O-] 300990119 572227361 /nfs/dbraw/zinc/22/73/61/572227361.db2.gz JFOZQCVXPWOXCP-BYPYZUCNSA-N 1 1 191.187 -1.917 10 0 AAAEMO [NH3+]C[C@H](C(=O)[O-])[N@H+]1CC[C@@H](CO)C1 300994392 572231098 /nfs/dbraw/zinc/23/10/98/572231098.db2.gz JTAGHRHPPHQYOG-RNFRBKRXSA-N 1 1 188.227 -1.288 10 0 AAAEMO OC[C@H](O)C[N@H+]1C[C@@H](O)C[C@@H](O)C1 687713669 572231220 /nfs/dbraw/zinc/23/12/20/572231220.db2.gz FDOCUSDATLPINN-GJMOJQLCSA-N 1 1 191.227 -2.233 10 0 AAAEMO [NH3+]C[C@@H](C(=O)[O-])[N@H+]1CC[C@@H](CO)C1 300994396 572231532 /nfs/dbraw/zinc/23/15/32/572231532.db2.gz JTAGHRHPPHQYOG-RQJHMYQMSA-N 1 1 188.227 -1.288 10 0 AAAEMO [NH3+]C[C@@H](C(=O)[O-])[N@H+]1CC[C@H](CO)C1 300994384 572231612 /nfs/dbraw/zinc/23/16/12/572231612.db2.gz JTAGHRHPPHQYOG-BQBZGAKWSA-N 1 1 188.227 -1.288 10 0 AAAEMO [NH3+]C[C@H](C(=O)[O-])[N@H+]1CC[C@H](CO)C1 300994389 572231883 /nfs/dbraw/zinc/23/18/83/572231883.db2.gz JTAGHRHPPHQYOG-NKWVEPMBSA-N 1 1 188.227 -1.288 10 0 AAAEMO OC[C@@H](O)C[N@H+]1C[C@@H](O)C[C@@H](O)C1 687713670 572233583 /nfs/dbraw/zinc/23/35/83/572233583.db2.gz FDOCUSDATLPINN-RNJXMRFFSA-N 1 1 191.227 -2.233 10 0 AAAEMO CC[N@@H+](CCC(N)=O)CC(=O)NC 42267587 572234599 /nfs/dbraw/zinc/23/45/99/572234599.db2.gz PCWMTJJSXLIUGI-UHFFFAOYSA-N 1 1 187.243 -1.070 10 0 AAAEMO C[NH2+]CC(=O)NCc1nnc[nH]1 37920105 572240938 /nfs/dbraw/zinc/24/09/38/572240938.db2.gz JISGTDZPIOFJCF-UHFFFAOYSA-N 1 1 169.188 -1.360 10 0 AAAEMO COC[C@H](C)[N@@H+](C)C[C@H](N)C(N)=O 45421355 572245509 /nfs/dbraw/zinc/24/55/09/572245509.db2.gz XIHWCBCKTSLKQR-BQBZGAKWSA-N 1 1 189.259 -1.234 10 0 AAAEMO COC[C@@H](C)[N@@H+](C)C[C@H](N)C(N)=O 45421356 572245945 /nfs/dbraw/zinc/24/59/45/572245945.db2.gz XIHWCBCKTSLKQR-RQJHMYQMSA-N 1 1 189.259 -1.234 10 0 AAAEMO O=C1C[C@H]([N@H+](CCO)C2CC2)C(=O)N1 50104123 572251366 /nfs/dbraw/zinc/25/13/66/572251366.db2.gz CWCWPWXZMZZLBG-ZETCQYMHSA-N 1 1 198.222 -1.142 10 0 AAAEMO O=C1C[C@H]([N@@H+](CCO)C2CC2)C(=O)N1 50104123 572251367 /nfs/dbraw/zinc/25/13/67/572251367.db2.gz CWCWPWXZMZZLBG-ZETCQYMHSA-N 1 1 198.222 -1.142 10 0 AAAEMO CC[N@@H+](CCO)[C@@H]1CC(=O)NC1=O 50105316 572251699 /nfs/dbraw/zinc/25/16/99/572251699.db2.gz BGMQEJFTQWZFHF-ZCFIWIBFSA-N 1 1 186.211 -1.284 10 0 AAAEMO COC[C@@H](O)C[N@@H+](C)[C@H](C)C(N)=O 50117248 572252431 /nfs/dbraw/zinc/25/24/31/572252431.db2.gz JWCDHXQDQAANSI-RQJHMYQMSA-N 1 1 190.243 -1.201 10 0 AAAEMO C[C@H](N)C(=O)C[NH3+] 60085781 572334360 /nfs/dbraw/zinc/33/43/60/572334360.db2.gz QGXRFSPKWGXYMG-VKHMYHEASA-N 1 1 102.137 -1.139 10 0 AAAEMO OCC[NH2+]C[C@@H]1CCN(CCO)C1 76470280 572347575 /nfs/dbraw/zinc/34/75/75/572347575.db2.gz ZEMYPAASGWZIFM-VIFPVBQESA-N 1 1 188.271 -1.118 10 0 AAAEMO OCC[NH2+]C[C@H]1CCN(CCO)C1 76470282 572347649 /nfs/dbraw/zinc/34/76/49/572347649.db2.gz ZEMYPAASGWZIFM-SECBINFHSA-N 1 1 188.271 -1.118 10 0 AAAEMO [NH3+]CC(=O)[C@H]1CCC(=O)N1 76575278 572351821 /nfs/dbraw/zinc/35/18/21/572351821.db2.gz RKCAHYBZFLRQLA-SCSAIBSYSA-N 1 1 142.158 -1.207 10 0 AAAEMO [NH3+]CC(=O)[C@@H]1CCC(=O)N1 76575273 572354042 /nfs/dbraw/zinc/35/40/42/572354042.db2.gz RKCAHYBZFLRQLA-BYPYZUCNSA-N 1 1 142.158 -1.207 10 0 AAAEMO O=C1CC[C@@]2(C[NH2+]CC2=O)N1 76589966 572359789 /nfs/dbraw/zinc/35/97/89/572359789.db2.gz IICLDDBXUIWUMK-ZETCQYMHSA-N 1 1 154.169 -1.193 10 0 AAAEMO O=C1CC[C@]2(C[NH2+]CC2=O)N1 76589969 572359930 /nfs/dbraw/zinc/35/99/30/572359930.db2.gz IICLDDBXUIWUMK-SSDOTTSWSA-N 1 1 154.169 -1.193 10 0 AAAEMO NC(=[NH2+])C[C@@H]([NH3+])C(=O)[O-] 117032266 572369438 /nfs/dbraw/zinc/36/94/38/572369438.db2.gz DHTACAZXXHPSCH-UWTATZPHSA-N 1 1 131.135 -1.276 10 0 AAAEMO OC[C@H](O)C[NH2+]Cc1cnns1 307994421 572370118 /nfs/dbraw/zinc/37/01/18/572370118.db2.gz AMTCAAQGTWWDMX-RXMQYKEDSA-N 1 1 189.240 -1.019 10 0 AAAEMO OC[C@@H](O)C[NH2+]Cc1cnns1 307994423 572370781 /nfs/dbraw/zinc/37/07/81/572370781.db2.gz AMTCAAQGTWWDMX-YFKPBYRVSA-N 1 1 189.240 -1.019 10 0 AAAEMO NC(=[NH2+])C[C@H]([NH3+])C(=O)[O-] 117032263 572371750 /nfs/dbraw/zinc/37/17/50/572371750.db2.gz DHTACAZXXHPSCH-REOHCLBHSA-N 1 1 131.135 -1.276 10 0 AAAEMO OCC(CO)[NH2+]Cc1cnccn1 83692230 572375514 /nfs/dbraw/zinc/37/55/14/572375514.db2.gz XMKVECLRKAITLC-UHFFFAOYSA-N 1 1 183.211 -1.081 10 0 AAAEMO CON(C)C(=O)C[N@H+](C)CCO 307996175 572375784 /nfs/dbraw/zinc/37/57/84/572375784.db2.gz WJESYWUZKXKZLJ-UHFFFAOYSA-N 1 1 176.216 -1.070 10 0 AAAEMO CON(C)C(=O)C[N@@H+](C)CCO 307996175 572375786 /nfs/dbraw/zinc/37/57/86/572375786.db2.gz WJESYWUZKXKZLJ-UHFFFAOYSA-N 1 1 176.216 -1.070 10 0 AAAEMO OCC(CO)[NH2+]Cc1ccncn1 83691351 572376280 /nfs/dbraw/zinc/37/62/80/572376280.db2.gz VBJWOQXERRMUSL-UHFFFAOYSA-N 1 1 183.211 -1.081 10 0 AAAEMO Cn1ccnc1C[NH2+]C(CO)CO 83692696 572378762 /nfs/dbraw/zinc/37/87/62/572378762.db2.gz AIBYUMRMWTUBOT-UHFFFAOYSA-N 1 1 185.227 -1.137 10 0 AAAEMO CN(C)C[C@H](O)C[NH2+]C(CO)CO 83695067 572380031 /nfs/dbraw/zinc/38/00/31/572380031.db2.gz FDTCTELFBOIPBK-MRVPVSSYSA-N 1 1 192.259 -2.148 10 0 AAAEMO CN(C)C[C@@H](O)C[NH2+]C(CO)CO 83695069 572381553 /nfs/dbraw/zinc/38/15/53/572381553.db2.gz FDTCTELFBOIPBK-QMMMGPOBSA-N 1 1 192.259 -2.148 10 0 AAAEMO NC(=O)C[C@H]([NH3+])C(=O)NCCF 308001263 572383194 /nfs/dbraw/zinc/38/31/94/572383194.db2.gz HNQGOODAPIUEHV-BYPYZUCNSA-N 1 1 177.179 -1.725 10 0 AAAEMO NC(=O)C[C@@H]([NH3+])C(=O)NCCF 308001267 572383512 /nfs/dbraw/zinc/38/35/12/572383512.db2.gz HNQGOODAPIUEHV-SCSAIBSYSA-N 1 1 177.179 -1.725 10 0 AAAEMO Nc1nc(N)c(CCC[NH3+])c(=O)[nH]1 44282977 572384212 /nfs/dbraw/zinc/38/42/12/572384212.db2.gz GHFZMTKLJWEESA-UHFFFAOYSA-N 1 1 183.215 -1.174 10 0 AAAEMO CN1CCN(C)[C@H]([C@H](O)C[NH3+])C1 76599938 572389410 /nfs/dbraw/zinc/38/94/10/572389410.db2.gz ZTAUPKZNDFSXKH-JGVFFNPUSA-N 1 1 173.260 -1.448 10 0 AAAEMO COCCNC(=O)C[NH2+]C1COC1 87195575 572392490 /nfs/dbraw/zinc/39/24/90/572392490.db2.gz FKQQXNOTNUZGID-UHFFFAOYSA-N 1 1 188.227 -1.263 10 0 AAAEMO NC(=O)C[C@@H]([NH3+])C(=O)NC1COC1 87195724 572392692 /nfs/dbraw/zinc/39/26/92/572392692.db2.gz QLFYYPFNLBSFFA-RXMQYKEDSA-N 1 1 187.199 -2.296 10 0 AAAEMO NC(=O)C[C@H]([NH3+])C(=O)NC1COC1 87195725 572392854 /nfs/dbraw/zinc/39/28/54/572392854.db2.gz QLFYYPFNLBSFFA-YFKPBYRVSA-N 1 1 187.199 -2.296 10 0 AAAEMO CCO[C@H]1C[NH2+]C[C@@H]([C@H](O)CO)O1 308008123 572393777 /nfs/dbraw/zinc/39/37/77/572393777.db2.gz DQNGUSVBYMAAND-GJMOJQLCSA-N 1 1 191.227 -1.309 10 0 AAAEMO CCO[C@@H]1C[NH2+]C[C@@H]([C@H](O)CO)O1 308008122 572394048 /nfs/dbraw/zinc/39/40/48/572394048.db2.gz DQNGUSVBYMAAND-CSMHCCOUSA-N 1 1 191.227 -1.309 10 0 AAAEMO [NH3+]C[C@@]1(NCCO)CN2CCC1CC2 83758262 572394412 /nfs/dbraw/zinc/39/44/12/572394412.db2.gz OYHGRLGBBUTYDP-SNVBAGLBSA-N 1 1 199.298 -1.009 10 0 AAAEMO COC[C@@](C)(CN)[NH2+]CCO 83758412 572396046 /nfs/dbraw/zinc/39/60/46/572396046.db2.gz QALGBCOTXYIXNO-SSDOTTSWSA-N 1 1 162.233 -1.068 10 0 AAAEMO COC[C@](C)(CN)[NH2+]CCO 83758413 572396803 /nfs/dbraw/zinc/39/68/03/572396803.db2.gz QALGBCOTXYIXNO-ZETCQYMHSA-N 1 1 162.233 -1.068 10 0 AAAEMO [NH3+]C[C@]1(NCCO)CN2CCC1CC2 83758261 572397621 /nfs/dbraw/zinc/39/76/21/572397621.db2.gz OYHGRLGBBUTYDP-JTQLQIEISA-N 1 1 199.298 -1.009 10 0 AAAEMO CN1CC[C@@](C[NH3+])(NCCO)C1 83758230 572397804 /nfs/dbraw/zinc/39/78/04/572397804.db2.gz PTVXLANFEUXTCB-QMMMGPOBSA-N 1 1 173.260 -1.399 10 0 AAAEMO CN1CC[C@](C[NH3+])(NCCO)C1 83758231 572398067 /nfs/dbraw/zinc/39/80/67/572398067.db2.gz PTVXLANFEUXTCB-MRVPVSSYSA-N 1 1 173.260 -1.399 10 0 AAAEMO [NH3+]C[C@H]1N[C@@H](CO)[C@@H](O)[C@@H]1O 208674788 572411739 /nfs/dbraw/zinc/41/17/39/572411739.db2.gz NJOZFAFEQVQFJI-JGWLITMVSA-N 1 1 162.189 -3.000 10 0 AAAEMO Cn1nc(C[NH2+]CCO)c(N)c1N 117154396 572415656 /nfs/dbraw/zinc/41/56/56/572415656.db2.gz JJJHMJBISUITLQ-UHFFFAOYSA-N 1 1 185.231 -1.334 10 0 AAAEMO C[C@H](C(=O)[O-])[C@H]([NH3+])C[NH3+] 44468826 572424048 /nfs/dbraw/zinc/42/40/48/572424048.db2.gz WINSMAQNWGIWPD-IUYQGCFVSA-N 1 1 132.163 -1.007 10 0 AAAEMO C[C@H](C(=O)[O-])[C@@H]([NH3+])C[NH3+] 44468833 572424131 /nfs/dbraw/zinc/42/41/31/572424131.db2.gz WINSMAQNWGIWPD-IMJSIDKUSA-N 1 1 132.163 -1.007 10 0 AAAEMO N[C@@H](C[N@@H+]1CC[C@@H](C[NH3+])C1)C(=O)[O-] 83832684 572429061 /nfs/dbraw/zinc/42/90/61/572429061.db2.gz FABKZVROXKAVLY-BQBZGAKWSA-N 1 1 187.243 -1.321 10 0 AAAEMO N[C@@H](C[N@H+]1CC[C@@H](C[NH3+])C1)C(=O)[O-] 83832684 572429065 /nfs/dbraw/zinc/42/90/65/572429065.db2.gz FABKZVROXKAVLY-BQBZGAKWSA-N 1 1 187.243 -1.321 10 0 AAAEMO Nc1nc(N(CCO)CCO)cc[nH+]1 83824968 572431918 /nfs/dbraw/zinc/43/19/18/572431918.db2.gz GVHAFKJUYLBMFY-UHFFFAOYSA-N 1 1 198.226 -1.150 10 0 AAAEMO N[C@@H](C[N@@H+]1CC[C@H](C[NH3+])C1)C(=O)[O-] 83832686 572432421 /nfs/dbraw/zinc/43/24/21/572432421.db2.gz FABKZVROXKAVLY-RQJHMYQMSA-N 1 1 187.243 -1.321 10 0 AAAEMO N[C@@H](C[N@H+]1CC[C@H](C[NH3+])C1)C(=O)[O-] 83832686 572432423 /nfs/dbraw/zinc/43/24/23/572432423.db2.gz FABKZVROXKAVLY-RQJHMYQMSA-N 1 1 187.243 -1.321 10 0 AAAEMO CN(C)C(=O)C[C@@H]([NH3+])C(=O)N(C)C 197326668 572434894 /nfs/dbraw/zinc/43/48/94/572434894.db2.gz ZGHLDSJUUNQQDR-ZCFIWIBFSA-N 1 1 187.243 -1.120 10 0 AAAEMO O=C(NCCCO)[C@@H]1COCC[NH2+]1 83872272 572439071 /nfs/dbraw/zinc/43/90/71/572439071.db2.gz VKXBEHXOIWFRCD-ZETCQYMHSA-N 1 1 188.227 -1.527 10 0 AAAEMO O=C(NCCCO)[C@H]1COCC[NH2+]1 83872269 572440254 /nfs/dbraw/zinc/44/02/54/572440254.db2.gz VKXBEHXOIWFRCD-SSDOTTSWSA-N 1 1 188.227 -1.527 10 0 AAAEMO CN(CCO)C(=O)[C@H]1COCC[NH2+]1 83872802 572441205 /nfs/dbraw/zinc/44/12/05/572441205.db2.gz YUOSXTDIVNUOBI-SSDOTTSWSA-N 1 1 188.227 -1.575 10 0 AAAEMO C[C@H](CN(C)C)[NH+]1C[C@@H](O)[C@H](O)C1 713924849 572442063 /nfs/dbraw/zinc/44/20/63/572442063.db2.gz IBAUYWSNZCRNQE-IWSPIJDZSA-N 1 1 188.271 -1.026 10 0 AAAEMO C[C@H](CN(C)C)[N@@H+]1C[C@H](O)[C@H](O)C1 713924845 572442641 /nfs/dbraw/zinc/44/26/41/572442641.db2.gz IBAUYWSNZCRNQE-HLTSFMKQSA-N 1 1 188.271 -1.026 10 0 AAAEMO C[C@H](CN(C)C)[N@H+]1C[C@H](O)[C@H](O)C1 713924845 572442645 /nfs/dbraw/zinc/44/26/45/572442645.db2.gz IBAUYWSNZCRNQE-HLTSFMKQSA-N 1 1 188.271 -1.026 10 0 AAAEMO COC[C@@H](O)C[NH+]1CC(O)C1 68892367 572443698 /nfs/dbraw/zinc/44/36/98/572443698.db2.gz IMUOCCQYSUIDMF-ZETCQYMHSA-N 1 1 161.201 -1.330 10 0 AAAEMO C[C@@H](CN(C)C)[N@@H+]1C[C@H](O)[C@H](O)C1 713924857 572443895 /nfs/dbraw/zinc/44/38/95/572443895.db2.gz IBAUYWSNZCRNQE-XHNCKOQMSA-N 1 1 188.271 -1.026 10 0 AAAEMO C[C@@H](CN(C)C)[N@H+]1C[C@H](O)[C@H](O)C1 713924857 572443901 /nfs/dbraw/zinc/44/39/01/572443901.db2.gz IBAUYWSNZCRNQE-XHNCKOQMSA-N 1 1 188.271 -1.026 10 0 AAAEMO COC[C@H](O)C[NH+]1CC(O)C1 68892366 572445152 /nfs/dbraw/zinc/44/51/52/572445152.db2.gz IMUOCCQYSUIDMF-SSDOTTSWSA-N 1 1 161.201 -1.330 10 0 AAAEMO C[C@H](CN(C)C)[NH+]1C[C@H](O)[C@@H](O)C1 713924853 572445454 /nfs/dbraw/zinc/44/54/54/572445454.db2.gz IBAUYWSNZCRNQE-VGMNWLOBSA-N 1 1 188.271 -1.026 10 0 AAAEMO CN(CCO)[C@](C)(C[NH3+])c1c[nH]nn1 74214951 572448601 /nfs/dbraw/zinc/44/86/01/572448601.db2.gz BBGLPQRTFWXHBW-MRVPVSSYSA-N 1 1 199.258 -1.097 10 0 AAAEMO CCN[C@H](CO)[C@H](CO)[NH2+]CC 238245492 572454464 /nfs/dbraw/zinc/45/44/64/572454464.db2.gz SXMLCILEFADSMW-OCAPTIKFSA-N 1 1 176.260 -1.073 10 0 AAAEMO CNC(=O)Cn1cnc(C[NH3+])n1 61842942 572457623 /nfs/dbraw/zinc/45/76/23/572457623.db2.gz XWGWUVYBHONUPD-UHFFFAOYSA-N 1 1 169.188 -1.517 10 0 AAAEMO C[C@H](C(N)=O)n1cnc(C[NH3+])n1 61843002 572459066 /nfs/dbraw/zinc/45/90/66/572459066.db2.gz VKTBIPHRKYYHOE-SCSAIBSYSA-N 1 1 169.188 -1.217 10 0 AAAEMO C[C@H](C(N)=O)[N@H+](C)C[C@@H](O)CO 308035464 572463376 /nfs/dbraw/zinc/46/33/76/572463376.db2.gz KHPYLEUYXNEONX-PHDIDXHHSA-N 1 1 176.216 -1.855 10 0 AAAEMO C[C@H](C(N)=O)[N@@H+](C)C[C@@H](O)CO 308035464 572463379 /nfs/dbraw/zinc/46/33/79/572463379.db2.gz KHPYLEUYXNEONX-PHDIDXHHSA-N 1 1 176.216 -1.855 10 0 AAAEMO C[C@@H](C(N)=O)[N@H+](C)C[C@@H](O)CO 308035459 572464705 /nfs/dbraw/zinc/46/47/05/572464705.db2.gz KHPYLEUYXNEONX-NTSWFWBYSA-N 1 1 176.216 -1.855 10 0 AAAEMO C[C@@H](C(N)=O)[N@@H+](C)C[C@@H](O)CO 308035459 572464710 /nfs/dbraw/zinc/46/47/10/572464710.db2.gz KHPYLEUYXNEONX-NTSWFWBYSA-N 1 1 176.216 -1.855 10 0 AAAEMO C[C@@H](C(N)=O)[N@H+](C)C[C@H](O)CO 308035469 572464833 /nfs/dbraw/zinc/46/48/33/572464833.db2.gz KHPYLEUYXNEONX-WDSKDSINSA-N 1 1 176.216 -1.855 10 0 AAAEMO C[C@@H](C(N)=O)[N@@H+](C)C[C@H](O)CO 308035469 572464839 /nfs/dbraw/zinc/46/48/39/572464839.db2.gz KHPYLEUYXNEONX-WDSKDSINSA-N 1 1 176.216 -1.855 10 0 AAAEMO C[C@H](C(N)=O)[N@H+](C)C[C@H](O)CO 308035468 572464890 /nfs/dbraw/zinc/46/48/90/572464890.db2.gz KHPYLEUYXNEONX-RITPCOANSA-N 1 1 176.216 -1.855 10 0 AAAEMO C[C@H](C(N)=O)[N@@H+](C)C[C@H](O)CO 308035468 572464892 /nfs/dbraw/zinc/46/48/92/572464892.db2.gz KHPYLEUYXNEONX-RITPCOANSA-N 1 1 176.216 -1.855 10 0 AAAEMO Cn1cnc(CC[NH2+]CCN)n1 308035928 572465345 /nfs/dbraw/zinc/46/53/45/572465345.db2.gz KKQBNPNQYKFQIL-UHFFFAOYSA-N 1 1 169.232 -1.094 10 0 AAAEMO CCOC(=O)Cc1[n-][nH]c(=O)c1N 238257530 572466959 /nfs/dbraw/zinc/46/69/59/572466959.db2.gz GWBXHVOYSIBHMN-LURJTMIESA-N 1 1 185.183 -1.247 10 0 AAAEMO CCOC(=O)Cc1[n-][nH]c(=O)c1N 238257520 572468830 /nfs/dbraw/zinc/46/88/30/572468830.db2.gz GWBXHVOYSIBHMN-ZCFIWIBFSA-N 1 1 185.183 -1.247 10 0 AAAEMO Cn1ncnc1C[NH2+]CCC(N)=O 83970628 572471564 /nfs/dbraw/zinc/47/15/64/572471564.db2.gz XMMZFUJZSMMYIC-UHFFFAOYSA-N 1 1 183.215 -1.220 10 0 AAAEMO OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]2[C@H](O)CC[N@H+]21 44681746 572472288 /nfs/dbraw/zinc/47/22/88/572472288.db2.gz AIQMLBKBQCVDEY-JAJWTYFOSA-N 1 1 189.211 -2.482 10 0 AAAEMO CC[N@H+]1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO 44699261 572474900 /nfs/dbraw/zinc/47/49/00/572474900.db2.gz DAYOICKCVBMUPS-XAMCCFCMSA-N 1 1 191.227 -2.235 10 0 in-vitro AAAEMO OC[C@@H]1CCC[C@@H]2[C@@H](O)[C@@H](O)C[N@@H+]12 141423217 572478492 /nfs/dbraw/zinc/47/84/92/572478492.db2.gz DCUVITXEAGLCGT-UYXSQOIJSA-N 1 1 187.239 -1.063 10 0 AAAEMO NC(=O)CC[N@H+]1CCNC(=O)CC1 62101777 572476024 /nfs/dbraw/zinc/47/60/24/572476024.db2.gz MORRBSNJHBUAGO-UHFFFAOYSA-N 1 1 185.227 -1.316 10 0 AAAEMO C[N@H+]1CCN[C@@H](CC(N)=O)C1 141365249 572484167 /nfs/dbraw/zinc/48/41/67/572484167.db2.gz JAQMFCSINWUYPF-LURJTMIESA-N 1 1 157.217 -1.235 10 0 AAAEMO C[N@H+]1CCN[C@H](CC(N)=O)C1 141365442 572484947 /nfs/dbraw/zinc/48/49/47/572484947.db2.gz JAQMFCSINWUYPF-ZCFIWIBFSA-N 1 1 157.217 -1.235 10 0 AAAEMO CCO[C@@H]1C[NH2+]C[C@@H]([C@@H](O)CO)O1 238264846 572486853 /nfs/dbraw/zinc/48/68/53/572486853.db2.gz DQNGUSVBYMAAND-FXQIFTODSA-N 1 1 191.227 -1.309 10 0 AAAEMO CN(C)C(=O)[C@@H]1C[N@@H+](C)C[C@@H]1N 250583308 572487615 /nfs/dbraw/zinc/48/76/15/572487615.db2.gz GHPUTIFWTZJFNM-RQJHMYQMSA-N 1 1 171.244 -1.037 10 0 AAAEMO CN1C[C@H]([NH3+])[C@H](C(=O)N(C)C)C1 250583308 572487627 /nfs/dbraw/zinc/48/76/27/572487627.db2.gz GHPUTIFWTZJFNM-RQJHMYQMSA-N 1 1 171.244 -1.037 10 0 AAAEMO CCO[C@@H]1C[NH2+]C[C@H]([C@@H](O)CO)O1 238264860 572487651 /nfs/dbraw/zinc/48/76/51/572487651.db2.gz DQNGUSVBYMAAND-RNJXMRFFSA-N 1 1 191.227 -1.309 10 0 AAAEMO C[N@@H+]1CCNC[C@@H]1CC(N)=O 141484290 572488136 /nfs/dbraw/zinc/48/81/36/572488136.db2.gz QDBNSYAHNDTVBU-LURJTMIESA-N 1 1 157.217 -1.235 10 0 AAAEMO C[N@H+]1CCNC[C@@H]1CC(N)=O 141484290 572488139 /nfs/dbraw/zinc/48/81/39/572488139.db2.gz QDBNSYAHNDTVBU-LURJTMIESA-N 1 1 157.217 -1.235 10 0 AAAEMO CN(C)C(=O)[C@H]1C[N@@H+](C)C[C@@H]1N 250583303 572488444 /nfs/dbraw/zinc/48/84/44/572488444.db2.gz GHPUTIFWTZJFNM-BQBZGAKWSA-N 1 1 171.244 -1.037 10 0 AAAEMO CN1C[C@H](C(=O)N(C)C)[C@@H]([NH3+])C1 250583303 572488447 /nfs/dbraw/zinc/48/84/47/572488447.db2.gz GHPUTIFWTZJFNM-BQBZGAKWSA-N 1 1 171.244 -1.037 10 0 AAAEMO C[N@@H+]1CCNC[C@H]1CC(N)=O 141484481 572488708 /nfs/dbraw/zinc/48/87/08/572488708.db2.gz QDBNSYAHNDTVBU-ZCFIWIBFSA-N 1 1 157.217 -1.235 10 0 AAAEMO C[N@H+]1CCNC[C@H]1CC(N)=O 141484481 572488711 /nfs/dbraw/zinc/48/87/11/572488711.db2.gz QDBNSYAHNDTVBU-ZCFIWIBFSA-N 1 1 157.217 -1.235 10 0 AAAEMO C[C@@H](CC[NH3+])N1C[C@H](O)[C@H](O)C1 235084031 572489091 /nfs/dbraw/zinc/48/90/91/572489091.db2.gz SHJOXLBOUMOFIN-BIIVOSGPSA-N 1 1 174.244 -1.239 10 0 AAAEMO C[C@@H](CN)[NH2+][C@H]1CCC(=O)NC1=O 235098942 572496416 /nfs/dbraw/zinc/49/64/16/572496416.db2.gz JEWVDADIADTNFA-WDSKDSINSA-N 1 1 185.227 -1.272 10 0 AAAEMO COCC[N@@H+](C)CC[C@H](N)C(N)=O 62524568 572500043 /nfs/dbraw/zinc/50/00/43/572500043.db2.gz DYYWXEPODOQZRA-ZETCQYMHSA-N 1 1 189.259 -1.233 10 0 AAAEMO COCC[NH2+][C@@H](C[NH3+])C(=O)[O-] 84180197 572507937 /nfs/dbraw/zinc/50/79/37/572507937.db2.gz NQEOOOYPVFWSPS-YFKPBYRVSA-N 1 1 162.189 -1.366 10 0 AAAEMO COCC[NH2+][C@H](C[NH3+])C(=O)[O-] 84180198 572509460 /nfs/dbraw/zinc/50/94/60/572509460.db2.gz NQEOOOYPVFWSPS-RXMQYKEDSA-N 1 1 162.189 -1.366 10 0 AAAEMO NC(=O)[C@H](N)CC[N@H+]1CC[C@H](O)C1 250869997 572525718 /nfs/dbraw/zinc/52/57/18/572525718.db2.gz SFUOJUKLVMSWPH-NKWVEPMBSA-N 1 1 187.243 -1.744 10 0 AAAEMO NC(=O)[C@H]1C[N@H+]([C@H]2CCOC2)CCN1 250831106 572526299 /nfs/dbraw/zinc/52/62/99/572526299.db2.gz JDNPVMIVMSXIGW-JGVFFNPUSA-N 1 1 199.254 -1.466 10 0 AAAEMO NC(=O)[C@H]1CN([C@H]2CCOC2)CC[NH2+]1 250831106 572526302 /nfs/dbraw/zinc/52/63/02/572526302.db2.gz JDNPVMIVMSXIGW-JGVFFNPUSA-N 1 1 199.254 -1.466 10 0 AAAEMO [NH3+][C@H](CC[N@H+]1CC[C@@H](O)C1)C(=O)[O-] 250837223 572526380 /nfs/dbraw/zinc/52/63/80/572526380.db2.gz LCFODHZEAQMJRX-RNFRBKRXSA-N 1 1 188.227 -1.145 10 0 AAAEMO NC(=O)[C@H]1C[N@H+]([C@@H]2CCOC2)CCN1 250831104 572527132 /nfs/dbraw/zinc/52/71/32/572527132.db2.gz JDNPVMIVMSXIGW-HTQZYQBOSA-N 1 1 199.254 -1.466 10 0 AAAEMO NC(=O)[C@H]1CN([C@@H]2CCOC2)CC[NH2+]1 250831104 572527136 /nfs/dbraw/zinc/52/71/36/572527136.db2.gz JDNPVMIVMSXIGW-HTQZYQBOSA-N 1 1 199.254 -1.466 10 0 AAAEMO NC(=O)[C@H](N)CC[N@H+]1CC[C@@H](O)C1 250869999 572527536 /nfs/dbraw/zinc/52/75/36/572527536.db2.gz SFUOJUKLVMSWPH-RNFRBKRXSA-N 1 1 187.243 -1.744 10 0 AAAEMO [NH3+][C@H](CC[N@H+]1CC[C@H](O)C1)C(=O)[O-] 250837221 572528273 /nfs/dbraw/zinc/52/82/73/572528273.db2.gz LCFODHZEAQMJRX-NKWVEPMBSA-N 1 1 188.227 -1.145 10 0 AAAEMO [NH3+][C@@H](CO)CCN1CC[C@H](O)C1 250877461 572533041 /nfs/dbraw/zinc/53/30/41/572533041.db2.gz ULZCMQMJMYOKGO-SFYZADRCSA-N 1 1 174.244 -1.237 10 0 AAAEMO C[C@@H]1C[C@H](O)[C@@H]2[C@@H](O)[C@@H](O)C[N@H+]2C1 45357700 572528557 /nfs/dbraw/zinc/52/85/57/572528557.db2.gz LPPRKLJRXQSTSW-NXRLNHOXSA-N 1 1 187.239 -1.207 10 0 AAAEMO [NH3+][C@@H](CO)CCN1CC[C@@H](O)C1 250877459 572529493 /nfs/dbraw/zinc/52/94/93/572529493.db2.gz ULZCMQMJMYOKGO-HTQZYQBOSA-N 1 1 174.244 -1.237 10 0 AAAEMO C[C@@H](CN)[NH2+]C(CO)CO 235124155 572530892 /nfs/dbraw/zinc/53/08/92/572530892.db2.gz JMTIPMJCEJJYGA-YFKPBYRVSA-N 1 1 148.206 -1.724 10 0 AAAEMO C[N@@H+](C[C@H](N)C(N)=O)C1CC1 45382994 572531958 /nfs/dbraw/zinc/53/19/58/572531958.db2.gz IJEKKCNYCCDUGU-LURJTMIESA-N 1 1 157.217 -1.107 10 0 AAAEMO C[N@@H+](C[C@@H](N)C(N)=O)C1CC1 45382997 572533025 /nfs/dbraw/zinc/53/30/25/572533025.db2.gz IJEKKCNYCCDUGU-ZCFIWIBFSA-N 1 1 157.217 -1.107 10 0 AAAEMO CCO[C@H]1C[NH2+]C[C@@H]([C@@H](O)CO)O1 238295866 572538918 /nfs/dbraw/zinc/53/89/18/572538918.db2.gz DQNGUSVBYMAAND-BIIVOSGPSA-N 1 1 191.227 -1.309 10 0 AAAEMO C[C@H](O)[C@H]([NH3+])CN1CCN(C)CC1 74278575 572542660 /nfs/dbraw/zinc/54/26/60/572542660.db2.gz QRTDAIYLXAYUHW-DTWKUNHWSA-N 1 1 187.287 -1.058 10 0 AAAEMO C[C@@H](O)[C@H]([NH3+])CN1CCN(C)CC1 74278578 572542745 /nfs/dbraw/zinc/54/27/45/572542745.db2.gz QRTDAIYLXAYUHW-RKDXNWHRSA-N 1 1 187.287 -1.058 10 0 AAAEMO C[C@H](O)[C@@H]([NH3+])CN1CCN(C)CC1 74278580 572542850 /nfs/dbraw/zinc/54/28/50/572542850.db2.gz QRTDAIYLXAYUHW-IUCAKERBSA-N 1 1 187.287 -1.058 10 0 AAAEMO C[C@@H](O)[C@@H]([NH3+])CN1CCN(C)CC1 74278582 572542907 /nfs/dbraw/zinc/54/29/07/572542907.db2.gz QRTDAIYLXAYUHW-BDAKNGLRSA-N 1 1 187.287 -1.058 10 0 AAAEMO C[C@H](CO)[N@H+](C)CCS(N)(=O)=O 308059882 572546806 /nfs/dbraw/zinc/54/68/06/572546806.db2.gz VWFRHTAQRXVVQS-ZCFIWIBFSA-N 1 1 196.272 -1.413 10 0 AAAEMO C[C@H](CO)[N@@H+](C)CCS(N)(=O)=O 308059882 572546807 /nfs/dbraw/zinc/54/68/07/572546807.db2.gz VWFRHTAQRXVVQS-ZCFIWIBFSA-N 1 1 196.272 -1.413 10 0 AAAEMO CN(Cc1nnc[nH]1)C(=O)C1C[NH2+]C1 84412579 572547324 /nfs/dbraw/zinc/54/73/24/572547324.db2.gz SNCOQFGTRGTUQE-UHFFFAOYSA-N 1 1 195.226 -1.018 10 0 AAAEMO NC(=O)CC[C@H]([NH3+])c1nc(N)no1 74281752 572547333 /nfs/dbraw/zinc/54/73/33/572547333.db2.gz ZDVFEOAUYRIZFY-VKHMYHEASA-N 1 1 185.187 -1.083 10 0 AAAEMO NC(=O)c1[nH]nc([C@@H](O)C[NH3+])c1N 74281746 572547596 /nfs/dbraw/zinc/54/75/96/572547596.db2.gz LQXFBMSQFXSFSQ-REOHCLBHSA-N 1 1 185.187 -1.917 10 0 AAAEMO NC(=O)c1[nH]nc([C@H](O)C[NH3+])c1N 74281750 572548159 /nfs/dbraw/zinc/54/81/59/572548159.db2.gz LQXFBMSQFXSFSQ-UWTATZPHSA-N 1 1 185.187 -1.917 10 0 AAAEMO C[C@@H](CO)[N@H+](C)CCS(N)(=O)=O 308059881 572548335 /nfs/dbraw/zinc/54/83/35/572548335.db2.gz VWFRHTAQRXVVQS-LURJTMIESA-N 1 1 196.272 -1.413 10 0 AAAEMO C[C@@H](CO)[N@@H+](C)CCS(N)(=O)=O 308059881 572548337 /nfs/dbraw/zinc/54/83/37/572548337.db2.gz VWFRHTAQRXVVQS-LURJTMIESA-N 1 1 196.272 -1.413 10 0 AAAEMO c1nc(CCNC2C[NH2+]C2)n[nH]1 84418980 572550142 /nfs/dbraw/zinc/55/01/42/572550142.db2.gz YEVPBZHVYWUHBV-UHFFFAOYSA-N 1 1 167.216 -1.091 10 0 AAAEMO CN1CCN(CCNC2C[NH2+]C2)CC1 84418353 572551144 /nfs/dbraw/zinc/55/11/44/572551144.db2.gz ONQQWUTYJZHBKL-UHFFFAOYSA-N 1 1 198.314 -1.205 10 0 AAAEMO C[NH2+][C@H](C)[C@H](O)CN 197767011 572551631 /nfs/dbraw/zinc/55/16/31/572551631.db2.gz FTDDBUBYZRWDFL-RFZPGFLSSA-N 1 1 118.180 -1.086 10 0 AAAEMO C[C@@H](CN)[NH2+][C@@H]1CCC(=O)NC1=O 235147439 572552221 /nfs/dbraw/zinc/55/22/21/572552221.db2.gz JEWVDADIADTNFA-NTSWFWBYSA-N 1 1 185.227 -1.272 10 0 AAAEMO C[C@@H](CN)[NH2+][C@H](C)C(N)=O 235149981 572553328 /nfs/dbraw/zinc/55/33/28/572553328.db2.gz IAPXLBSSXQQZNN-CRCLSJGQSA-N 1 1 145.206 -1.203 10 0 AAAEMO C[NH2+][C@@H](C)[C@H](O)CN 197767004 572553990 /nfs/dbraw/zinc/55/39/90/572553990.db2.gz FTDDBUBYZRWDFL-CRCLSJGQSA-N 1 1 118.180 -1.086 10 0 AAAEMO C[NH2+][C@@H](C)[C@@H](O)CN 197767021 572554053 /nfs/dbraw/zinc/55/40/53/572554053.db2.gz FTDDBUBYZRWDFL-WHFBIAKZSA-N 1 1 118.180 -1.086 10 0 AAAEMO C[NH2+][C@H](C)[C@@H](O)CN 197767028 572554393 /nfs/dbraw/zinc/55/43/93/572554393.db2.gz FTDDBUBYZRWDFL-UHNVWZDZSA-N 1 1 118.180 -1.086 10 0 AAAEMO C[C@@H](CC(N)=[NH2+])N1C[C@H](O)[C@H](O)C1 235153270 572559072 /nfs/dbraw/zinc/55/90/72/572559072.db2.gz JZGSWMIAFOOYKI-LYFYHCNISA-N 1 1 187.243 -1.262 10 0 AAAEMO CN(C[C@@H](O)CO)C[C@@H]1CC[NH2+]C1 238328321 572562335 /nfs/dbraw/zinc/56/23/35/572562335.db2.gz DWQSDXNGCPSKFK-RKDXNWHRSA-N 1 1 188.271 -1.119 10 0 AAAEMO CN(C[C@H](O)CO)C[C@@H]1CC[NH2+]C1 238336461 572574579 /nfs/dbraw/zinc/57/45/79/572574579.db2.gz DWQSDXNGCPSKFK-BDAKNGLRSA-N 1 1 188.271 -1.119 10 0 AAAEMO CON(C)C(=O)[C@@H]([NH3+])CNC(C)=O 238344087 572579979 /nfs/dbraw/zinc/57/99/79/572579979.db2.gz RPBAZZCZWGDXHP-LURJTMIESA-N 1 1 189.215 -1.530 10 0 AAAEMO CON(C)C(=O)[C@H]([NH3+])CNC(C)=O 238345424 572583126 /nfs/dbraw/zinc/58/31/26/572583126.db2.gz RPBAZZCZWGDXHP-ZCFIWIBFSA-N 1 1 189.215 -1.530 10 0 AAAEMO OCC[C@@H]1[C@@H](O)[C@@H](O)C[N@H+]1CCO 255962283 572587190 /nfs/dbraw/zinc/58/71/90/572587190.db2.gz AJGUOLSPZUDNSA-GJMOJQLCSA-N 1 1 191.227 -2.233 10 0 AAAEMO COCC[NH2+]Cc1nnc(N)n1N 87588298 572588631 /nfs/dbraw/zinc/58/86/31/572588631.db2.gz UOOCZWZNDHRQMA-UHFFFAOYSA-N 1 1 186.219 -1.690 10 0 AAAEMO OCC[C@@H]1[C@H](O)[C@@H](O)C[N@H+]1CCO 255962282 572589658 /nfs/dbraw/zinc/58/96/58/572589658.db2.gz AJGUOLSPZUDNSA-CSMHCCOUSA-N 1 1 191.227 -2.233 10 0 AAAEMO [NH3+][C@@H]1C(=O)N(/C=C\F)[C@@H]1O 307834291 572591287 /nfs/dbraw/zinc/59/12/87/572591287.db2.gz SQRJNNVLQPJENW-VNTVRXSCSA-N 1 1 146.121 -1.085 10 0 AAAEMO C[NH+](C)CCS(=O)(=O)NCCO 115050464 572600831 /nfs/dbraw/zinc/60/08/31/572600831.db2.gz AGKGSBUAJYDKFI-UHFFFAOYSA-N 1 1 196.272 -1.540 10 0 AAAEMO C[C@H]1C[N@@H+](C[C@H](C)C(N)=O)CC(=O)N1 251641184 572603762 /nfs/dbraw/zinc/60/37/62/572603762.db2.gz JDFRHYLFUGDQPU-BQBZGAKWSA-N 1 1 199.254 -1.072 10 0 AAAEMO C[C@H]1C[N@H+](C[C@H](C)C(N)=O)CC(=O)N1 251641184 572603768 /nfs/dbraw/zinc/60/37/68/572603768.db2.gz JDFRHYLFUGDQPU-BQBZGAKWSA-N 1 1 199.254 -1.072 10 0 AAAEMO C[C@@H](C[N@H+]1CC(=O)N[C@H](C)C1)C(N)=O 251641198 572604725 /nfs/dbraw/zinc/60/47/25/572604725.db2.gz JDFRHYLFUGDQPU-NKWVEPMBSA-N 1 1 199.254 -1.072 10 0 AAAEMO C[C@@H](C[N@@H+]1CC(=O)N[C@H](C)C1)C(N)=O 251641198 572604728 /nfs/dbraw/zinc/60/47/28/572604728.db2.gz JDFRHYLFUGDQPU-NKWVEPMBSA-N 1 1 199.254 -1.072 10 0 AAAEMO Cn1cc(CNC[C@@H]([NH3+])C(N)=O)cn1 236072818 572605324 /nfs/dbraw/zinc/60/53/24/572605324.db2.gz YESSYDQXTLNOLF-SSDOTTSWSA-N 1 1 197.242 -1.678 10 0 AAAEMO Cn1cc(CNC[C@H]([NH3+])C(N)=O)cn1 236072999 572605562 /nfs/dbraw/zinc/60/55/62/572605562.db2.gz YESSYDQXTLNOLF-ZETCQYMHSA-N 1 1 197.242 -1.678 10 0 AAAEMO C[N@H+]1C[C@H](O)[C@@H](O)[C@@H](CO)C1 140725842 572605650 /nfs/dbraw/zinc/60/56/50/572605650.db2.gz CYCTZRRPYHKVQQ-VQVTYTSYSA-N 1 1 161.201 -1.738 10 0 AAAEMO CNC(=O)C[N@H+](C)C(CO)CO 308072126 572606706 /nfs/dbraw/zinc/60/67/06/572606706.db2.gz BUTRBOGDGZLKAW-UHFFFAOYSA-N 1 1 176.216 -1.983 10 0 AAAEMO CNC(=O)C[N@@H+](C)C(CO)CO 308072126 572606709 /nfs/dbraw/zinc/60/67/09/572606709.db2.gz BUTRBOGDGZLKAW-UHFFFAOYSA-N 1 1 176.216 -1.983 10 0 AAAEMO C[C@@H](C(=O)[O-])[N@@H+](C)C[C@@H](O)C[NH3+] 308076975 572608128 /nfs/dbraw/zinc/60/81/28/572608128.db2.gz GHADTEUVWODKNA-WDSKDSINSA-N 1 1 176.216 -1.289 10 0 AAAEMO C[C@H](C(=O)[O-])[N@@H+](C)C[C@@H](O)C[NH3+] 308076974 572608411 /nfs/dbraw/zinc/60/84/11/572608411.db2.gz GHADTEUVWODKNA-RITPCOANSA-N 1 1 176.216 -1.289 10 0 AAAEMO NC(=O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H](O)CO 115198685 572608790 /nfs/dbraw/zinc/60/87/90/572608790.db2.gz QAUYIZNWDUJJNH-TXICZTDVSA-N 1 1 194.187 -4.126 10 0 AAAEMO C[C@H](C(=O)[O-])[N@@H+](C)C[C@H](O)C[NH3+] 308076972 572609238 /nfs/dbraw/zinc/60/92/38/572609238.db2.gz GHADTEUVWODKNA-PHDIDXHHSA-N 1 1 176.216 -1.289 10 0 AAAEMO C[C@@H](C(=O)[O-])[N@@H+](C)C[C@H](O)C[NH3+] 308076971 572609443 /nfs/dbraw/zinc/60/94/43/572609443.db2.gz GHADTEUVWODKNA-NTSWFWBYSA-N 1 1 176.216 -1.289 10 0 AAAEMO C[C@@H](C[N@@H+]1CC(=O)NC[C@@H]1C)C(N)=O 251688414 572611036 /nfs/dbraw/zinc/61/10/36/572611036.db2.gz IFADSGPEJVLXAW-BQBZGAKWSA-N 1 1 199.254 -1.072 10 0 AAAEMO C[C@@H](C[N@H+]1CC(=O)NC[C@@H]1C)C(N)=O 251688414 572611039 /nfs/dbraw/zinc/61/10/39/572611039.db2.gz IFADSGPEJVLXAW-BQBZGAKWSA-N 1 1 199.254 -1.072 10 0 AAAEMO C[C@@H](C[N@H+]1CC(=O)NC[C@H]1C)C(N)=O 251688417 572611000 /nfs/dbraw/zinc/61/10/00/572611000.db2.gz IFADSGPEJVLXAW-NKWVEPMBSA-N 1 1 199.254 -1.072 10 0 AAAEMO C[C@@H](C[N@@H+]1CC(=O)NC[C@H]1C)C(N)=O 251688417 572610997 /nfs/dbraw/zinc/61/09/97/572610997.db2.gz IFADSGPEJVLXAW-NKWVEPMBSA-N 1 1 199.254 -1.072 10 0 AAAEMO NCC[NH2+]CCN1C(=O)CCC1=O 204954214 572614983 /nfs/dbraw/zinc/61/49/83/572614983.db2.gz FBLDTJZHEIKMFG-UHFFFAOYSA-N 1 1 185.227 -1.316 10 0 AAAEMO Cn1nccc1CNC[C@H]([NH3+])C(N)=O 236086151 572616449 /nfs/dbraw/zinc/61/64/49/572616449.db2.gz MNZJYBTWWLOPRJ-ZETCQYMHSA-N 1 1 197.242 -1.678 10 0 AAAEMO NC(=O)c1nc(CC[NH3+])cc(=O)[nH]1 74301080 572617545 /nfs/dbraw/zinc/61/75/45/572617545.db2.gz XOHMHMPGUOAHFF-UHFFFAOYSA-N 1 1 182.183 -1.218 10 0 AAAEMO [NH3+]CC(=O)c1nnc2n1CCOC2 83274677 572621089 /nfs/dbraw/zinc/62/10/89/572621089.db2.gz QZPKJDBSMVEVNK-UHFFFAOYSA-N 1 1 182.183 -1.050 10 0 AAAEMO COC(=O)[C@@H]([NH3+])CCONC(N)=O 238363005 572622851 /nfs/dbraw/zinc/62/28/51/572622851.db2.gz RCDFCCALNCTXLM-BYPYZUCNSA-N 1 1 191.187 -1.523 10 0 AAAEMO NC(=O)C[C@H]([NH3+])c1nc(=O)[nH]o1 74310210 572625746 /nfs/dbraw/zinc/62/57/46/572625746.db2.gz ADRZMNOZXIECDM-REOHCLBHSA-N 1 1 172.144 -1.350 10 0 AAAEMO COC(=O)[C@@H]([NH3+])Cc1cc(=O)[nH]cn1 238364920 572630842 /nfs/dbraw/zinc/63/08/42/572630842.db2.gz DBJDKGVMTVAEIC-LURJTMIESA-N 1 1 197.194 -1.187 10 0 AAAEMO COC(=O)[C@@H]([NH3+])Cn1cnnn1 238369609 572634689 /nfs/dbraw/zinc/63/46/89/572634689.db2.gz KAFROYYAKYPFMJ-BYPYZUCNSA-N 1 1 171.160 -1.827 10 0 AAAEMO CN1CCN(CCC[NH3+])[C@@H](CO)C1 250361863 572637404 /nfs/dbraw/zinc/63/74/04/572637404.db2.gz CXBLOVAEMRMWQA-SECBINFHSA-N 1 1 187.287 -1.057 10 0 AAAEMO C[C@](O)(CO)CNC1CC([NH3+])C1 87652124 572637702 /nfs/dbraw/zinc/63/77/02/572637702.db2.gz UHSXCRRFZVQGCP-KAVNDROISA-N 1 1 174.244 -1.191 10 0 AAAEMO C[C@@](O)(CO)CNC1CC([NH3+])C1 87652125 572638761 /nfs/dbraw/zinc/63/87/61/572638761.db2.gz UHSXCRRFZVQGCP-RRQHEKLDSA-N 1 1 174.244 -1.191 10 0 AAAEMO COC(=O)[C@H](N)C[N@H+]1CC[C@@H](O)C1 250366660 572639043 /nfs/dbraw/zinc/63/90/43/572639043.db2.gz KQAQTEVCAPVNPU-RNFRBKRXSA-N 1 1 188.227 -1.447 10 0 AAAEMO [NH3+]C1CC(N(CCO)CCO)C1 87653293 572639882 /nfs/dbraw/zinc/63/98/82/572639882.db2.gz MKUGMPZPQBGVJV-UHFFFAOYSA-N 1 1 174.244 -1.237 10 0 AAAEMO COC(=O)[C@@H](N)C[N@H+]1CC[C@@H](O)C1 250366662 572640601 /nfs/dbraw/zinc/64/06/01/572640601.db2.gz KQAQTEVCAPVNPU-RQJHMYQMSA-N 1 1 188.227 -1.447 10 0 AAAEMO CN1CCN(CCC[NH3+])C[C@H]1CO 250362436 572647994 /nfs/dbraw/zinc/64/79/94/572647994.db2.gz DHTZPABHRQYQIL-VIFPVBQESA-N 1 1 187.287 -1.057 10 0 AAAEMO OC[C@H](O)CNC[C@@H]1CCC[NH2+]C1 87647621 572643124 /nfs/dbraw/zinc/64/31/24/572643124.db2.gz YVCUXEREGUSXHT-RKDXNWHRSA-N 1 1 188.271 -1.071 10 0 AAAEMO [NH3+][C@H](c1ccco1)[C@@H](O)[C@H](O)CO 308084320 572643572 /nfs/dbraw/zinc/64/35/72/572643572.db2.gz QMWWRKMHBQOXGJ-NJUXHZRNSA-N 1 1 187.195 -1.007 10 0 AAAEMO C[N@H+]1CCN2CCN(N)C[C@H]2C1 256011680 572643967 /nfs/dbraw/zinc/64/39/67/572643967.db2.gz XQRHYRJMFHYKHF-MRVPVSSYSA-N 1 1 170.260 -1.208 10 0 AAAEMO OCC(CO)NC[C@@H]1CCC[NH2+]C1 87647512 572643981 /nfs/dbraw/zinc/64/39/81/572643981.db2.gz OJQGIZRHEKYTNN-MRVPVSSYSA-N 1 1 188.271 -1.071 10 0 AAAEMO [NH3+][C@H](c1ccco1)[C@H](O)[C@H](O)CO 308084319 572644237 /nfs/dbraw/zinc/64/42/37/572644237.db2.gz QMWWRKMHBQOXGJ-LPBLVHEISA-N 1 1 187.195 -1.007 10 0 AAAEMO OC[C@@H](O)CNC[C@@H]1CCC[NH2+]C1 87647617 572644484 /nfs/dbraw/zinc/64/44/84/572644484.db2.gz YVCUXEREGUSXHT-BDAKNGLRSA-N 1 1 188.271 -1.071 10 0 AAAEMO OC[C@@H](O)CNC[C@H]1CCC[NH2+]C1 87647615 572645900 /nfs/dbraw/zinc/64/59/00/572645900.db2.gz YVCUXEREGUSXHT-IUCAKERBSA-N 1 1 188.271 -1.071 10 0 AAAEMO OCC(CO)NC[C@H]1CCC[NH2+]C1 87647510 572645909 /nfs/dbraw/zinc/64/59/09/572645909.db2.gz OJQGIZRHEKYTNN-QMMMGPOBSA-N 1 1 188.271 -1.071 10 0 AAAEMO C[N@H+]1CCN(CCC[NH3+])C[C@H]1CO 250362436 572647990 /nfs/dbraw/zinc/64/79/90/572647990.db2.gz DHTZPABHRQYQIL-VIFPVBQESA-N 1 1 187.287 -1.057 10 0 AAAEMO NS(=O)(=O)CCCNCC[NH3+] 307856279 572649427 /nfs/dbraw/zinc/64/94/27/572649427.db2.gz DMTMMGDQOQCEQF-UHFFFAOYSA-N 1 1 181.261 -1.787 10 0 AAAEMO C[C@H]1C[NH2+]CCN1C[C@@H](N)C(N)=O 251849901 572651292 /nfs/dbraw/zinc/65/12/92/572651292.db2.gz RIJPCIFGXDNTLI-NKWVEPMBSA-N 1 1 186.259 -1.907 10 0 AAAEMO NCC[NH2+]CCn1ccnn1 307855289 572653321 /nfs/dbraw/zinc/65/33/21/572653321.db2.gz DBZCSFLDIHUAIX-UHFFFAOYSA-N 1 1 155.205 -1.174 10 0 AAAEMO C[C@@H]1C[NH2+]CCN1C[C@@H](N)C(N)=O 251849904 572653369 /nfs/dbraw/zinc/65/33/69/572653369.db2.gz RIJPCIFGXDNTLI-RNFRBKRXSA-N 1 1 186.259 -1.907 10 0 AAAEMO C[C@H](CO)[N@@H+](C)C(CO)CO 307855294 572653766 /nfs/dbraw/zinc/65/37/66/572653766.db2.gz DCOAUGKFCNQEQC-ZCFIWIBFSA-N 1 1 163.217 -1.348 10 0 AAAEMO C[N@@H+]1CCc2c([nH]c(=O)n2N)C1 74334026 572654177 /nfs/dbraw/zinc/65/41/77/572654177.db2.gz YTXDUSIYEWAXBL-UHFFFAOYSA-N 1 1 168.200 -1.122 10 0 AAAEMO C[N@H+]1CCc2c([nH]c(=O)n2N)C1 74334026 572654181 /nfs/dbraw/zinc/65/41/81/572654181.db2.gz YTXDUSIYEWAXBL-UHFFFAOYSA-N 1 1 168.200 -1.122 10 0 AAAEMO CN(C)C[C@@H]1C[C@@H](O)C[N@H+]1CCO 85083425 572654439 /nfs/dbraw/zinc/65/44/39/572654439.db2.gz IXXXRDFNJOZKGB-DTWKUNHWSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[NH+](C)C[C@@H]1C[C@@H](O)CN1CCO 85083425 572654443 /nfs/dbraw/zinc/65/44/43/572654443.db2.gz IXXXRDFNJOZKGB-DTWKUNHWSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@@H]1CN(C[C@@H](N)C(N)=O)CC[NH2+]1 251893502 572655991 /nfs/dbraw/zinc/65/59/91/572655991.db2.gz VUCVBYLNQCDTEK-RNFRBKRXSA-N 1 1 186.259 -1.907 10 0 AAAEMO CN(CCC[NH3+])C(CO)CO 307861096 572655795 /nfs/dbraw/zinc/65/57/95/572655795.db2.gz GYVZHVUTADEFTB-UHFFFAOYSA-N 1 1 162.233 -1.380 10 0 AAAEMO CN(C)C[C@H]1C[C@@H](O)C[N@H+]1CCO 85083426 572656311 /nfs/dbraw/zinc/65/63/11/572656311.db2.gz IXXXRDFNJOZKGB-RKDXNWHRSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[NH+](C)C[C@H]1C[C@@H](O)CN1CCO 85083426 572656317 /nfs/dbraw/zinc/65/63/17/572656317.db2.gz IXXXRDFNJOZKGB-RKDXNWHRSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@H]1CN(C[C@@H](N)C(N)=O)CC[NH2+]1 251893499 572656871 /nfs/dbraw/zinc/65/68/71/572656871.db2.gz VUCVBYLNQCDTEK-NKWVEPMBSA-N 1 1 186.259 -1.907 10 0 AAAEMO CN(C)C[C@H]1C[C@H](O)C[N@H+]1CCO 85083422 572656875 /nfs/dbraw/zinc/65/68/75/572656875.db2.gz IXXXRDFNJOZKGB-BDAKNGLRSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[NH+](C)C[C@H]1C[C@H](O)CN1CCO 85083422 572656883 /nfs/dbraw/zinc/65/68/83/572656883.db2.gz IXXXRDFNJOZKGB-BDAKNGLRSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@@H]1CN(C)CCN1[C@@H]1C[NH2+]C[C@@H]1O 235285179 572656993 /nfs/dbraw/zinc/65/69/93/572656993.db2.gz JTQRVQOOJSUSFJ-BBBLOLIVSA-N 1 1 199.298 -1.045 10 0 AAAEMO CN(C)C[C@@H]1C[C@H](O)C[N@H+]1CCO 85083419 572657192 /nfs/dbraw/zinc/65/71/92/572657192.db2.gz IXXXRDFNJOZKGB-IUCAKERBSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[NH+](C)C[C@@H]1C[C@H](O)CN1CCO 85083419 572657197 /nfs/dbraw/zinc/65/71/97/572657197.db2.gz IXXXRDFNJOZKGB-IUCAKERBSA-N 1 1 188.271 -1.025 10 0 AAAEMO NC(=O)C[C@H]1NCCN1CC[NH3+] 307859572 572658027 /nfs/dbraw/zinc/65/80/27/572658027.db2.gz KAQBQFXJNUPEFG-ZETCQYMHSA-N 1 1 172.232 -1.948 10 0 AAAEMO Cc1n[nH]nc1CNC(=O)C[NH3+] 74332069 572658047 /nfs/dbraw/zinc/65/80/47/572658047.db2.gz KBUNIAKGMZLLBQ-UHFFFAOYSA-N 1 1 169.188 -1.312 10 0 AAAEMO NC(=O)C[C@@H]1NCCN1CC[NH3+] 307859571 572658778 /nfs/dbraw/zinc/65/87/78/572658778.db2.gz KAQBQFXJNUPEFG-SSDOTTSWSA-N 1 1 172.232 -1.948 10 0 AAAEMO CN(CCC(N)=O)C[C@H](O)C[NH3+] 308086897 572662005 /nfs/dbraw/zinc/66/20/05/572662005.db2.gz PFOIPBAEMLJOEK-ZCFIWIBFSA-N 1 1 175.232 -1.887 10 0 AAAEMO NC(=O)c1nc(C[NH3+])cc(=O)[nH]1 74334746 572662680 /nfs/dbraw/zinc/66/26/80/572662680.db2.gz VJRBRLMCGDBZEF-UHFFFAOYSA-N 1 1 168.156 -1.673 10 0 AAAEMO C[N@@H+]1CCN(CC[NH3+])C[C@@H]1C(=O)[O-] 116137205 572664667 /nfs/dbraw/zinc/66/46/67/572664667.db2.gz DOHAFPHFBHJRPD-SSDOTTSWSA-N 1 1 187.243 -1.354 10 0 AAAEMO C[N@H+]1CCN(CC[NH3+])C[C@@H]1C(=O)[O-] 116137205 572664669 /nfs/dbraw/zinc/66/46/69/572664669.db2.gz DOHAFPHFBHJRPD-SSDOTTSWSA-N 1 1 187.243 -1.354 10 0 AAAEMO C[C@@H](CC(N)=O)OC(=O)C[NH3+] 238397651 572672551 /nfs/dbraw/zinc/67/25/51/572672551.db2.gz HALVQCKVMBRALV-BYPYZUCNSA-N 1 1 160.173 -1.248 10 0 AAAEMO NC[C@]1(O)C[NH2+]C[C@@H](O)[C@H]1O 207783587 572676004 /nfs/dbraw/zinc/67/60/04/572676004.db2.gz XJPLUHXOIMVDRE-PBXRRBTRSA-N 1 1 162.189 -2.999 10 0 AAAEMO Cn1nnc(C[NH2+]CCCC(N)=O)n1 236151621 572676264 /nfs/dbraw/zinc/67/62/64/572676264.db2.gz NFGBJSFQQJTRGE-UHFFFAOYSA-N 1 1 198.230 -1.435 10 0 AAAEMO NC[C@]1(O)C[NH2+]C[C@@H](O)[C@@H]1O 207783505 572678026 /nfs/dbraw/zinc/67/80/26/572678026.db2.gz XJPLUHXOIMVDRE-SRQIZXRXSA-N 1 1 162.189 -2.999 10 0 AAAEMO C[C@@]([NH3+])(CO)[C@H](O)[C@H]([NH3+])C(=O)[O-] 307869222 572678749 /nfs/dbraw/zinc/67/87/49/572678749.db2.gz PZTZWUPZMDAXIN-MRKVFDINSA-N 1 1 178.188 -2.531 10 0 AAAEMO COCCOC(=O)[C@H]([NH3+])[C@H](C)O 48638773 572682645 /nfs/dbraw/zinc/68/26/45/572682645.db2.gz DNYPPQZZRIZRJF-NTSWFWBYSA-N 1 1 177.200 -1.116 10 0 AAAEMO NC(=O)CC[NH2+]C1CS(=O)(=O)C1 308094868 572683715 /nfs/dbraw/zinc/68/37/15/572683715.db2.gz XEEKIOMLZOYFNN-UHFFFAOYSA-N 1 1 192.240 -1.752 10 0 AAAEMO N[C@H](C[NH3+])C[C@H](O)COCCO 116317614 572684207 /nfs/dbraw/zinc/68/42/07/572684207.db2.gz FVOGJMJSGWTLRF-BQBZGAKWSA-N 1 1 178.232 -1.968 10 0 AAAEMO C[N@H+]1CCSC[C@@H]1[C@@H](N)C(N)=O 250370811 572687110 /nfs/dbraw/zinc/68/71/10/572687110.db2.gz INXBAILDGHISBU-PHDIDXHHSA-N 1 1 189.284 -1.154 10 0 AAAEMO CN1CCSC[C@@H]1[C@@H]([NH3+])C(N)=O 250370811 572687114 /nfs/dbraw/zinc/68/71/14/572687114.db2.gz INXBAILDGHISBU-PHDIDXHHSA-N 1 1 189.284 -1.154 10 0 AAAEMO C[C@H](OC(=O)C[NH3+])[C@H]([NH3+])C(=O)[O-] 116407043 572689037 /nfs/dbraw/zinc/68/90/37/572689037.db2.gz MIYOEFIPPDFVIH-UCORVYFPSA-N 1 1 176.172 -1.711 10 0 AAAEMO C[C@H](CO)[C@@H](C)N[C@H](C[NH3+])CO 252953988 572689514 /nfs/dbraw/zinc/68/95/14/572689514.db2.gz QKQKMBYHUKRTOD-BWZBUEFSSA-N 1 1 176.260 -1.088 10 0 AAAEMO C[C@H](CO)[C@H](C)N[C@H](C[NH3+])CO 252953990 572689638 /nfs/dbraw/zinc/68/96/38/572689638.db2.gz QKQKMBYHUKRTOD-GJMOJQLCSA-N 1 1 176.260 -1.088 10 0 AAAEMO C[C@@H](C[N@@H+]1CCNC(=O)[C@H]1C)C(N)=O 253485508 572691977 /nfs/dbraw/zinc/69/19/77/572691977.db2.gz PDKCTWDXTHEPJL-NKWVEPMBSA-N 1 1 199.254 -1.072 10 0 AAAEMO C[C@@H](C[N@H+]1CCNC(=O)[C@H]1C)C(N)=O 253485508 572691980 /nfs/dbraw/zinc/69/19/80/572691980.db2.gz PDKCTWDXTHEPJL-NKWVEPMBSA-N 1 1 199.254 -1.072 10 0 AAAEMO C[C@@H](C[N@@H+]1CCNC(=O)[C@@H]1C)C(N)=O 253485507 572692976 /nfs/dbraw/zinc/69/29/76/572692976.db2.gz PDKCTWDXTHEPJL-BQBZGAKWSA-N 1 1 199.254 -1.072 10 0 AAAEMO C[C@@H](C[N@H+]1CCNC(=O)[C@@H]1C)C(N)=O 253485507 572692978 /nfs/dbraw/zinc/69/29/78/572692978.db2.gz PDKCTWDXTHEPJL-BQBZGAKWSA-N 1 1 199.254 -1.072 10 0 AAAEMO C[C@@H]([NH3+])C(=O)OCC(=O)N(C)C 238408643 572693176 /nfs/dbraw/zinc/69/31/76/572693176.db2.gz DQUQXRYEUGUMCK-RXMQYKEDSA-N 1 1 174.200 -1.035 10 0 AAAEMO C[C@@H]1[C@H](N)[C@@H]([NH3+])CS1(=O)=O 253485968 572696218 /nfs/dbraw/zinc/69/62/18/572696218.db2.gz SSBZMQXJCSIBOJ-WISUUJSJSA-N 1 1 164.230 -1.542 10 0 AAAEMO [NH3+][C@@H]1C(=O)CN2CC[C@@H](O)[C@@H]12 207886438 572698103 /nfs/dbraw/zinc/69/81/03/572698103.db2.gz QGXCIHKEKBRNBQ-QXRNQMCJSA-N 1 1 156.185 -1.668 10 0 AAAEMO O[C@@H]1CNCC[NH2+]CCOC1 196529713 572704842 /nfs/dbraw/zinc/70/48/42/572704842.db2.gz UIFLRVFMQBXGJD-SSDOTTSWSA-N 1 1 160.217 -1.443 10 0 AAAEMO O[C@H]1CNCC[NH2+]CCOC1 196529700 572705137 /nfs/dbraw/zinc/70/51/37/572705137.db2.gz UIFLRVFMQBXGJD-ZETCQYMHSA-N 1 1 160.217 -1.443 10 0 AAAEMO CN(C)C[C@H](O)C[NH2+]C[C@@H](O)CO 85248437 572710364 /nfs/dbraw/zinc/71/03/64/572710364.db2.gz FNTSTSCZEYBMJG-HTQZYQBOSA-N 1 1 192.259 -2.148 10 0 AAAEMO CN(C)C[C@H](O)C[NH2+]C[C@H](O)CO 85248433 572710599 /nfs/dbraw/zinc/71/05/99/572710599.db2.gz FNTSTSCZEYBMJG-SFYZADRCSA-N 1 1 192.259 -2.148 10 0 AAAEMO CN(C)C[C@@H](O)C[NH2+]C[C@@H](O)CO 85248438 572711009 /nfs/dbraw/zinc/71/10/09/572711009.db2.gz FNTSTSCZEYBMJG-JGVFFNPUSA-N 1 1 192.259 -2.148 10 0 AAAEMO CN(C)C[C@@H](O)C[NH2+]C[C@H](O)CO 85248435 572711181 /nfs/dbraw/zinc/71/11/81/572711181.db2.gz FNTSTSCZEYBMJG-YUMQZZPRSA-N 1 1 192.259 -2.148 10 0 AAAEMO C[C@@H]1Nc2nccn2[C@@H]2NC(=[NH2+])N[C@H]12 196921058 572715687 /nfs/dbraw/zinc/71/56/87/572715687.db2.gz WOKKCSSEVOKMBR-JKUQZMGJSA-N 1 1 192.226 -1.267 10 0 AAAEMO C[C@H]1Nc2nccn2[C@@H]2NC(=[NH2+])N[C@@H]21 196921048 572715740 /nfs/dbraw/zinc/71/57/40/572715740.db2.gz WOKKCSSEVOKMBR-PBXRRBTRSA-N 1 1 192.226 -1.267 10 0 AAAEMO C[N@@H+](C[C@@H](O)CO)C(CO)CO 308098641 572717000 /nfs/dbraw/zinc/71/70/00/572717000.db2.gz FJMHOGHNKAGMDU-SSDOTTSWSA-N 1 1 179.216 -2.375 10 0 AAAEMO C[N@@H+](C[C@H](O)CO)C(CO)CO 308098643 572718285 /nfs/dbraw/zinc/71/82/85/572718285.db2.gz FJMHOGHNKAGMDU-ZETCQYMHSA-N 1 1 179.216 -2.375 10 0 AAAEMO OCCCN1CC(N2CC[NH2+]CC2)C1 85280098 572720170 /nfs/dbraw/zinc/72/01/70/572720170.db2.gz YEIPHURKJROXCF-UHFFFAOYSA-N 1 1 199.298 -1.042 10 0 AAAEMO C[C@H](O)C[NH2+]C[C@@H]1NC[C@@H](O)[C@@H]1O 238442982 572720542 /nfs/dbraw/zinc/72/05/42/572720542.db2.gz DMVZBDMOAQORSE-RULNZFCNSA-N 1 1 190.243 -2.350 10 0 AAAEMO CN1CC[N@H+](C)C[C@@H]1C[C@@H](O)C[NH3+] 250386394 572724691 /nfs/dbraw/zinc/72/46/91/572724691.db2.gz NRVULIQPRCMTSE-DTWKUNHWSA-N 1 1 187.287 -1.058 10 0 AAAEMO COCC[N@@H+](C)C(CO)CO 307885041 572725629 /nfs/dbraw/zinc/72/56/29/572725629.db2.gz UQHNFGDFOJJSFR-UHFFFAOYSA-N 1 1 163.217 -1.082 10 0 AAAEMO NC(=O)C[C@@H]([NH3+])C(=O)N1CCC1 308104972 572726239 /nfs/dbraw/zinc/72/62/39/572726239.db2.gz HMOAAIPQNSVHJO-RXMQYKEDSA-N 1 1 171.200 -1.579 10 0 AAAEMO CN1CCN(CC[NH3+])[C@@H](CO)C1 250389941 572726558 /nfs/dbraw/zinc/72/65/58/572726558.db2.gz OYFSWQHKYNPWTJ-MRVPVSSYSA-N 1 1 173.260 -1.447 10 0 AAAEMO CNS(=O)(=O)CCNCCC[NH3+] 230981660 572728041 /nfs/dbraw/zinc/72/80/41/572728041.db2.gz OXFMZBYCBZKKBK-UHFFFAOYSA-N 1 1 195.288 -1.526 10 0 AAAEMO Nc1cc(N(CCO)CCO)nc[nH+]1 87820983 572728869 /nfs/dbraw/zinc/72/88/69/572728869.db2.gz ARICPOYOLGYMCE-UHFFFAOYSA-N 1 1 198.226 -1.150 10 0 AAAEMO CN1CCN([C@@H]2CC[NH2+]C2)C[C@H]1CO 250396545 572733672 /nfs/dbraw/zinc/73/36/72/572733672.db2.gz RDUMBLKSMSBCHS-ZJUUUORDSA-N 1 1 199.298 -1.043 10 0 AAAEMO CN1CCN([C@H]2CC[NH2+]C2)C[C@H]1CO 250396539 572734893 /nfs/dbraw/zinc/73/48/93/572734893.db2.gz RDUMBLKSMSBCHS-UWVGGRQHSA-N 1 1 199.298 -1.043 10 0 AAAEMO CN1CCN(C2C[NH2+]C2)C[C@H]1CO 250397196 572735277 /nfs/dbraw/zinc/73/52/77/572735277.db2.gz RGAQOOXROBOLIL-VIFPVBQESA-N 1 1 185.271 -1.434 10 0 AAAEMO CN1CCN([C@H]2CC[NH2+]C2)C[C@@H]1CO 250396543 572735367 /nfs/dbraw/zinc/73/53/67/572735367.db2.gz RDUMBLKSMSBCHS-VHSXEESVSA-N 1 1 199.298 -1.043 10 0 AAAEMO NC(=[NH2+])c1[nH]cnc1N 196666168 572735732 /nfs/dbraw/zinc/73/57/32/572735732.db2.gz GNLDJGGXDKVGHR-UHFFFAOYSA-N 1 1 125.135 -1.528 10 0 AAAEMO C[N@@H+](CC(N)=O)C(CO)CO 307890116 572736261 /nfs/dbraw/zinc/73/62/61/572736261.db2.gz YQJOMDQBEXGVCI-UHFFFAOYSA-N 1 1 162.189 -2.243 10 0 AAAEMO [NH3+]CCCN1C[C@H](O)[C@H](O)C1 207947216 572736769 /nfs/dbraw/zinc/73/67/69/572736769.db2.gz PWMSUVBQCZVVBB-KNVOCYPGSA-N 1 1 160.217 -1.627 10 0 AAAEMO COC(C[C@H](CN)[NH2+]CCO)OC 85418586 572738479 /nfs/dbraw/zinc/73/84/79/572738479.db2.gz YGOHQCPKOCOJBH-SSDOTTSWSA-N 1 1 192.259 -1.095 10 0 AAAEMO COC(C[C@@H](CN)[NH2+]CCO)OC 85418585 572739232 /nfs/dbraw/zinc/73/92/32/572739232.db2.gz YGOHQCPKOCOJBH-ZETCQYMHSA-N 1 1 192.259 -1.095 10 0 AAAEMO OCC[NH2+]Cc1cn(CCO)nn1 85418743 572739781 /nfs/dbraw/zinc/73/97/81/572739781.db2.gz CFDGFVNBJKPBBU-UHFFFAOYSA-N 1 1 186.215 -1.648 10 0 AAAEMO NC(=O)C[C@H](C[NH3+])NCCCCO 236188752 572740585 /nfs/dbraw/zinc/74/05/85/572740585.db2.gz WKZLVJVKCIVZQD-SSDOTTSWSA-N 1 1 189.259 -1.449 10 0 AAAEMO NC(=O)[C@@H]1CC[N@@H+](C[C@H](O)C[NH3+])C1 236200470 572745622 /nfs/dbraw/zinc/74/56/22/572745622.db2.gz GFRHRTJPFOIFEY-RNFRBKRXSA-N 1 1 187.243 -1.887 10 0 AAAEMO N[C@@H](C[NH2+]CCC[NH3+])C(=O)[O-] 236203357 572750508 /nfs/dbraw/zinc/75/05/08/572750508.db2.gz UYZODUDKCOFLER-YFKPBYRVSA-N 1 1 161.205 -1.663 10 0 AAAEMO N[C@H](C[NH2+]CCC[NH3+])C(=O)[O-] 236201850 572751658 /nfs/dbraw/zinc/75/16/58/572751658.db2.gz UYZODUDKCOFLER-RXMQYKEDSA-N 1 1 161.205 -1.663 10 0 AAAEMO NC(=O)C[C@@H](C[NH3+])NCCCCO 236208482 572759856 /nfs/dbraw/zinc/75/98/56/572759856.db2.gz WKZLVJVKCIVZQD-ZETCQYMHSA-N 1 1 189.259 -1.449 10 0 AAAEMO CNC(=O)CNC[C@@H](C)C[NH3+] 307912344 572761968 /nfs/dbraw/zinc/76/19/68/572761968.db2.gz XNKHOWCMCYTWIJ-LURJTMIESA-N 1 1 159.233 -1.083 10 0 AAAEMO CNC(=O)CNC[C@H](C)C[NH3+] 307912345 572762171 /nfs/dbraw/zinc/76/21/71/572762171.db2.gz XNKHOWCMCYTWIJ-ZCFIWIBFSA-N 1 1 159.233 -1.083 10 0 AAAEMO C[C@]([NH3+])(CO)[C@H](O)[C@H]([NH3+])C(=O)[O-] 307917268 572765858 /nfs/dbraw/zinc/76/58/58/572765858.db2.gz PZTZWUPZMDAXIN-RPDRRWSUSA-N 1 1 178.188 -2.531 10 0 AAAEMO C[C@H](C(N)=O)[N@H+](C)C(CO)CO 308121745 572766013 /nfs/dbraw/zinc/76/60/13/572766013.db2.gz QTGHAUSLNDHDAT-RXMQYKEDSA-N 1 1 176.216 -1.855 10 0 AAAEMO C[C@H](C(N)=O)[N@@H+](C)C(CO)CO 308121745 572766015 /nfs/dbraw/zinc/76/60/15/572766015.db2.gz QTGHAUSLNDHDAT-RXMQYKEDSA-N 1 1 176.216 -1.855 10 0 AAAEMO C[C@]([NH3+])(CO)[C@@H](O)[C@H]([NH3+])C(=O)[O-] 307917267 572766450 /nfs/dbraw/zinc/76/64/50/572766450.db2.gz PZTZWUPZMDAXIN-FKZODXBYSA-N 1 1 178.188 -2.531 10 0 AAAEMO C[C@H](CC(N)=O)[N@@H+](C)CC(N)=O 308123323 572767100 /nfs/dbraw/zinc/76/71/00/572767100.db2.gz SKAVKZUCBMPEFR-RXMQYKEDSA-N 1 1 173.216 -1.333 10 0 AAAEMO C[C@@H](C(N)=O)[N@H+](C)C(CO)CO 308121746 572767287 /nfs/dbraw/zinc/76/72/87/572767287.db2.gz QTGHAUSLNDHDAT-YFKPBYRVSA-N 1 1 176.216 -1.855 10 0 AAAEMO C[C@@H](C(N)=O)[N@@H+](C)C(CO)CO 308121746 572767291 /nfs/dbraw/zinc/76/72/91/572767291.db2.gz QTGHAUSLNDHDAT-YFKPBYRVSA-N 1 1 176.216 -1.855 10 0 AAAEMO COC[C@H](CN)[NH2+]CCCO 307920259 572769284 /nfs/dbraw/zinc/76/92/84/572769284.db2.gz JJFMUAUIQAINHD-ZETCQYMHSA-N 1 1 162.233 -1.068 10 0 AAAEMO C[C@@H](C[N@@H+](C)C(CO)CO)C(N)=O 308126050 572770353 /nfs/dbraw/zinc/77/03/53/572770353.db2.gz AWJUNPOLPMTZMV-LURJTMIESA-N 1 1 190.243 -1.607 10 0 AAAEMO C[C@H](C[N@@H+](C)C(CO)CO)C(N)=O 308126051 572770494 /nfs/dbraw/zinc/77/04/94/572770494.db2.gz AWJUNPOLPMTZMV-ZCFIWIBFSA-N 1 1 190.243 -1.607 10 0 AAAEMO C[NH+](C)C[C@H](O)C[NH2+]CC(=O)[O-] 308126291 572770615 /nfs/dbraw/zinc/77/06/15/572770615.db2.gz VOZHCKDICIYLSL-ZCFIWIBFSA-N 1 1 176.216 -1.417 10 0 AAAEMO C[NH+](C)C[C@@H](O)C[NH2+]CC(=O)[O-] 308126274 572770657 /nfs/dbraw/zinc/77/06/57/572770657.db2.gz VOZHCKDICIYLSL-LURJTMIESA-N 1 1 176.216 -1.417 10 0 AAAEMO C[N@@H+](CCO)CC1(CO)COC1 307924435 572771362 /nfs/dbraw/zinc/77/13/62/572771362.db2.gz IHSKSWDISBCDMB-UHFFFAOYSA-N 1 1 175.228 -1.081 10 0 AAAEMO NC[C@H](CC(N)=O)[NH2+]CCCO 85623292 572773351 /nfs/dbraw/zinc/77/33/51/572773351.db2.gz NDSVLTUSYQIUTM-LURJTMIESA-N 1 1 175.232 -1.839 10 0 AAAEMO NC[C@H](CC(N)=O)[NH2+]C1CC1 85622966 572773832 /nfs/dbraw/zinc/77/38/32/572773832.db2.gz DDIJEZLYCITUCL-LURJTMIESA-N 1 1 157.217 -1.059 10 0 AAAEMO COCC[NH2+][C@H](CN)CC(N)=O 85622989 572773863 /nfs/dbraw/zinc/77/38/63/572773863.db2.gz WWZQFUULDSCZMK-LURJTMIESA-N 1 1 175.232 -1.575 10 0 AAAEMO NC[C@H](CC(N)=O)[NH2+]CCO 85623163 572774974 /nfs/dbraw/zinc/77/49/74/572774974.db2.gz NTVYDHDMIPSQKW-YFKPBYRVSA-N 1 1 161.205 -2.229 10 0 AAAEMO NC[C@@H](CC(N)=O)[NH2+]CCO 85623165 572775242 /nfs/dbraw/zinc/77/52/42/572775242.db2.gz NTVYDHDMIPSQKW-RXMQYKEDSA-N 1 1 161.205 -2.229 10 0 AAAEMO NC[C@@H](CC(N)=O)[NH2+]CCCO 85623295 572776038 /nfs/dbraw/zinc/77/60/38/572776038.db2.gz NDSVLTUSYQIUTM-ZCFIWIBFSA-N 1 1 175.232 -1.839 10 0 AAAEMO NC[C@@H](CC(N)=O)[NH2+]C1CC1 85622968 572775311 /nfs/dbraw/zinc/77/53/11/572775311.db2.gz DDIJEZLYCITUCL-ZCFIWIBFSA-N 1 1 157.217 -1.059 10 0 AAAEMO CNC[C@@H]1[NH2+][C@@H](CO)[C@@H](O)[C@@H]1O 141562417 572776449 /nfs/dbraw/zinc/77/64/49/572776449.db2.gz LPOCSFFEUYJDFL-VWDOSNQTSA-N 1 1 176.216 -2.740 10 0 AAAEMO COCC[NH2+][C@@H](CN)CC(N)=O 85622990 572776505 /nfs/dbraw/zinc/77/65/05/572776505.db2.gz WWZQFUULDSCZMK-ZCFIWIBFSA-N 1 1 175.232 -1.575 10 0 AAAEMO NC(=O)[C@H]([NH3+])CC(=O)NC1CC1 85626622 572778010 /nfs/dbraw/zinc/77/80/10/572778010.db2.gz AXRWWVKWIYAEKW-RXMQYKEDSA-N 1 1 171.200 -1.532 10 0 AAAEMO CC(C)NC(=O)C[C@@H]([NH3+])C(N)=O 85626114 572778360 /nfs/dbraw/zinc/77/83/60/572778360.db2.gz JTBOQUJKDOFKFL-RXMQYKEDSA-N 1 1 173.216 -1.286 10 0 AAAEMO CNC(=O)C[C@@H](CN)[NH2+]CCCO 85624298 572778575 /nfs/dbraw/zinc/77/85/75/572778575.db2.gz XYUPMWPQKNZMLH-ZETCQYMHSA-N 1 1 189.259 -1.578 10 0 AAAEMO NC(=O)[C@H]([NH3+])CC(=O)N1CCCC1 85628465 572778772 /nfs/dbraw/zinc/77/87/72/572778772.db2.gz NJDVQQATQUFXNN-ZCFIWIBFSA-N 1 1 185.227 -1.189 10 0 AAAEMO CNC(=O)C[C@H](CN)[NH2+]CCOC 85623992 572778815 /nfs/dbraw/zinc/77/88/15/572778815.db2.gz RWAIDRPKQZSBSI-SSDOTTSWSA-N 1 1 189.259 -1.314 10 0 AAAEMO CCCNC(=O)C[C@H]([NH3+])C(N)=O 85625665 572779251 /nfs/dbraw/zinc/77/92/51/572779251.db2.gz KCSOOUXQSXCGKE-YFKPBYRVSA-N 1 1 173.216 -1.285 10 0 AAAEMO CCNC(=O)C[C@@H](CN)[NH2+]CCO 85625074 572779365 /nfs/dbraw/zinc/77/93/65/572779365.db2.gz BRKORABYHVEHIP-ZETCQYMHSA-N 1 1 189.259 -1.578 10 0 AAAEMO CC(C)NC(=O)C[C@H]([NH3+])C(N)=O 85626111 572779388 /nfs/dbraw/zinc/77/93/88/572779388.db2.gz JTBOQUJKDOFKFL-YFKPBYRVSA-N 1 1 173.216 -1.286 10 0 AAAEMO CN(C)C(=O)C[C@H](CN)[NH2+]CCO 85627490 572779493 /nfs/dbraw/zinc/77/94/93/572779493.db2.gz GFJXHIIZHOVQSI-SSDOTTSWSA-N 1 1 189.259 -1.626 10 0 AAAEMO NC(=O)[C@@H]([NH3+])CC(=O)N1CCCC1 85628460 572779926 /nfs/dbraw/zinc/77/99/26/572779926.db2.gz NJDVQQATQUFXNN-LURJTMIESA-N 1 1 185.227 -1.189 10 0 AAAEMO CNC(=O)C[C@@H](CN)[NH2+]CCO 85624121 572780440 /nfs/dbraw/zinc/78/04/40/572780440.db2.gz KYDQISRODROBPX-LURJTMIESA-N 1 1 175.232 -1.968 10 0 AAAEMO CN(C)C(=O)C[C@@H](CN)[NH2+]CCO 85627487 572780471 /nfs/dbraw/zinc/78/04/71/572780471.db2.gz GFJXHIIZHOVQSI-ZETCQYMHSA-N 1 1 189.259 -1.626 10 0 AAAEMO CNC(=O)C[C@@H](CN)[NH2+]CCOC 85623989 572780560 /nfs/dbraw/zinc/78/05/60/572780560.db2.gz RWAIDRPKQZSBSI-ZETCQYMHSA-N 1 1 189.259 -1.314 10 0 AAAEMO CN(C)CC[N@@H+](C)C(CO)CO 308119096 572781258 /nfs/dbraw/zinc/78/12/58/572781258.db2.gz NYRDIBKLCYFMFO-UHFFFAOYSA-N 1 1 176.260 -1.167 10 0 AAAEMO NC(=O)[C@@H]([NH3+])CC(=O)NC1CC1 85626618 572781355 /nfs/dbraw/zinc/78/13/55/572781355.db2.gz AXRWWVKWIYAEKW-YFKPBYRVSA-N 1 1 171.200 -1.532 10 0 AAAEMO CCCNC(=O)C[C@@H]([NH3+])C(N)=O 85625669 572781698 /nfs/dbraw/zinc/78/16/98/572781698.db2.gz KCSOOUXQSXCGKE-RXMQYKEDSA-N 1 1 173.216 -1.285 10 0 AAAEMO CNC(=O)C[C@H](CN)[NH2+]CCCO 85624301 572781720 /nfs/dbraw/zinc/78/17/20/572781720.db2.gz XYUPMWPQKNZMLH-SSDOTTSWSA-N 1 1 189.259 -1.578 10 0 AAAEMO CCNC(=O)C[C@H](CN)[NH2+]CCO 85625077 572781824 /nfs/dbraw/zinc/78/18/24/572781824.db2.gz BRKORABYHVEHIP-SSDOTTSWSA-N 1 1 189.259 -1.578 10 0 AAAEMO CNC(=O)C[C@H](CN)[NH2+]CCO 85624123 572781877 /nfs/dbraw/zinc/78/18/77/572781877.db2.gz KYDQISRODROBPX-ZCFIWIBFSA-N 1 1 175.232 -1.968 10 0 AAAEMO CN(C(CO)CO)C1CC([NH3+])C1 308120237 572782097 /nfs/dbraw/zinc/78/20/97/572782097.db2.gz OVYCPWHKXOTGLS-UHFFFAOYSA-N 1 1 174.244 -1.239 10 0 AAAEMO C[N@H+]1CCN(CC[NH3+])C[C@H]1CO 250403457 572787384 /nfs/dbraw/zinc/78/73/84/572787384.db2.gz UFNQGDFPAWPPKG-QMMMGPOBSA-N 1 1 173.260 -1.447 10 0 AAAEMO CN1CCN(CC[NH3+])C[C@H]1CO 250403457 572787387 /nfs/dbraw/zinc/78/73/87/572787387.db2.gz UFNQGDFPAWPPKG-QMMMGPOBSA-N 1 1 173.260 -1.447 10 0 AAAEMO OCC(CO)(CO)[NH2+]CCF 236494519 572787754 /nfs/dbraw/zinc/78/77/54/572787754.db2.gz NOELSTNVQCRGGT-UHFFFAOYSA-N 1 1 167.180 -1.739 10 0 AAAEMO COC(=O)[C@@H](O)CNCC[NH+](C)C 308131263 572788262 /nfs/dbraw/zinc/78/82/62/572788262.db2.gz JEFGJTKKTNZLQZ-ZETCQYMHSA-N 1 1 190.243 -1.329 10 0 AAAEMO COC(=O)[C@H](O)C[NH2+]C1COC1 308128005 572791103 /nfs/dbraw/zinc/79/11/03/572791103.db2.gz WBGVQAMOJSGTMB-ZCFIWIBFSA-N 1 1 175.184 -1.491 10 0 AAAEMO COC(=O)[C@@H](O)C[NH2+]C1COC1 308128004 572791814 /nfs/dbraw/zinc/79/18/14/572791814.db2.gz WBGVQAMOJSGTMB-LURJTMIESA-N 1 1 175.184 -1.491 10 0 AAAEMO C[N@H+]1CCN2CCN[C@@H](C(N)=O)[C@@H]2C1 250405504 572794148 /nfs/dbraw/zinc/79/41/48/572794148.db2.gz USIWAMSQRDOZRM-JGVFFNPUSA-N 1 1 198.270 -1.941 10 0 AAAEMO C[N@H+]1CCN2CCN[C@@H](C(N)=O)[C@H]2C1 250405495 572794619 /nfs/dbraw/zinc/79/46/19/572794619.db2.gz USIWAMSQRDOZRM-HTQZYQBOSA-N 1 1 198.270 -1.941 10 0 AAAEMO CN(CCCO)C[C@@H](O)C[NH3+] 307935730 572794728 /nfs/dbraw/zinc/79/47/28/572794728.db2.gz XYNQOSXOODHCIX-ZETCQYMHSA-N 1 1 162.233 -1.380 10 0 AAAEMO C[N@H+]1CCN2CCN[C@H](C(N)=O)[C@H]2C1 250405515 572795824 /nfs/dbraw/zinc/79/58/24/572795824.db2.gz USIWAMSQRDOZRM-SFYZADRCSA-N 1 1 198.270 -1.941 10 0 AAAEMO CN1CCN(C)[C@@H]([C@@H](O)C[NH3+])C1 250423247 572805981 /nfs/dbraw/zinc/80/59/81/572805981.db2.gz ZTAUPKZNDFSXKH-SFYZADRCSA-N 1 1 173.260 -1.448 10 0 AAAEMO [NH3+]C/C=C\C(=O)N1CCNCC1 307941631 572806036 /nfs/dbraw/zinc/80/60/36/572806036.db2.gz AEBUYNKZPPVWTE-UPHRSURJSA-N 1 1 169.228 -1.067 10 0 AAAEMO CN1CCN(C)[C@H]([C@@H](O)C[NH3+])C1 250423249 572806256 /nfs/dbraw/zinc/80/62/56/572806256.db2.gz ZTAUPKZNDFSXKH-YUMQZZPRSA-N 1 1 173.260 -1.448 10 0 AAAEMO CN1CCN(C)[C@@H]([C@H](O)C[NH3+])C1 250423245 572806578 /nfs/dbraw/zinc/80/65/78/572806578.db2.gz ZTAUPKZNDFSXKH-HTQZYQBOSA-N 1 1 173.260 -1.448 10 0 AAAEMO CC[N@@H+](C)CC(=O)NCC(N)=O 307945034 572812068 /nfs/dbraw/zinc/81/20/68/572812068.db2.gz HVSXYQPVEBLKLS-UHFFFAOYSA-N 1 1 173.216 -1.460 10 0 AAAEMO NC(=O)C[C@H]([NH3+])C(=O)NCCCF 308133594 572813674 /nfs/dbraw/zinc/81/36/74/572813674.db2.gz GOXHZEVUNVJLJB-YFKPBYRVSA-N 1 1 191.206 -1.335 10 0 AAAEMO NC(=O)C[C@@H]([NH3+])C(=O)NCCCF 308133593 572813717 /nfs/dbraw/zinc/81/37/17/572813717.db2.gz GOXHZEVUNVJLJB-RXMQYKEDSA-N 1 1 191.206 -1.335 10 0 AAAEMO NC(=O)NCCN1CC[C@@H](C[NH3+])C1 238561736 572818520 /nfs/dbraw/zinc/81/85/20/572818520.db2.gz DUPPXTRJTPEHJE-ZETCQYMHSA-N 1 1 186.259 -1.065 10 0 AAAEMO C[C@@H](C(N)=O)[N@H+](CCO)C[C@@H](C)O 308139722 572821915 /nfs/dbraw/zinc/82/19/15/572821915.db2.gz KLRIPGFFTZUFMF-RQJHMYQMSA-N 1 1 190.243 -1.465 10 0 AAAEMO NC(=O)NCC[N@H+]1CC[C@H](C[NH3+])C1 238557497 572825079 /nfs/dbraw/zinc/82/50/79/572825079.db2.gz DUPPXTRJTPEHJE-SSDOTTSWSA-N 1 1 186.259 -1.065 10 0 AAAEMO NC(=O)NCCN1CC[C@H](C[NH3+])C1 238557497 572825082 /nfs/dbraw/zinc/82/50/82/572825082.db2.gz DUPPXTRJTPEHJE-SSDOTTSWSA-N 1 1 186.259 -1.065 10 0 AAAEMO COC(=O)NCC[NH2+]CCN 308142068 572827712 /nfs/dbraw/zinc/82/77/12/572827712.db2.gz JICLCBDAMIFXBC-UHFFFAOYSA-N 1 1 161.205 -1.109 10 0 AAAEMO C[N@H+](CC(=O)NCC(N)=O)C1CC1 308142405 572831163 /nfs/dbraw/zinc/83/11/63/572831163.db2.gz AESAUXXUWVGCTP-UHFFFAOYSA-N 1 1 185.227 -1.318 10 0 AAAEMO C[N@@H+](CC(=O)NCC(N)=O)C1CC1 308142405 572831168 /nfs/dbraw/zinc/83/11/68/572831168.db2.gz AESAUXXUWVGCTP-UHFFFAOYSA-N 1 1 185.227 -1.318 10 0 AAAEMO COCC[N@H+]1CC[C@@](O)(C(N)=O)C1 308142850 572834148 /nfs/dbraw/zinc/83/41/48/572834148.db2.gz MJHHFINPGQREDN-QMMMGPOBSA-N 1 1 188.227 -1.445 10 0 AAAEMO C[C@@H](C[NH3+])CNC[C@@H](O)C(N)=O 307957838 572839401 /nfs/dbraw/zinc/83/94/01/572839401.db2.gz HPPGXBQYHGDXRC-NTSWFWBYSA-N 1 1 175.232 -1.983 10 0 AAAEMO C[C@H](C[NH3+])CNC[C@@H](O)C(N)=O 307957839 572841205 /nfs/dbraw/zinc/84/12/05/572841205.db2.gz HPPGXBQYHGDXRC-PHDIDXHHSA-N 1 1 175.232 -1.983 10 0 AAAEMO C[C@@H](C[NH3+])CNC[C@H](O)C(N)=O 307957841 572841246 /nfs/dbraw/zinc/84/12/46/572841246.db2.gz HPPGXBQYHGDXRC-WDSKDSINSA-N 1 1 175.232 -1.983 10 0 AAAEMO COCC[N@@H+](C)C[C@@H](O)CNN 307958799 572843039 /nfs/dbraw/zinc/84/30/39/572843039.db2.gz ILGVBGDNIRHUAV-ZETCQYMHSA-N 1 1 177.248 -1.611 10 0 AAAEMO COCC[N@@H+](C)C[C@H](O)CNN 307958798 572843548 /nfs/dbraw/zinc/84/35/48/572843548.db2.gz ILGVBGDNIRHUAV-SSDOTTSWSA-N 1 1 177.248 -1.611 10 0 AAAEMO CCOCC[N@@H+](C)C[C@@H](N)C(N)=O 87979101 572848197 /nfs/dbraw/zinc/84/81/97/572848197.db2.gz LKJRHWGYHHSKOJ-SSDOTTSWSA-N 1 1 189.259 -1.233 10 0 AAAEMO CCOCCN(C)C[C@@H]([NH3+])C(N)=O 87979101 572848200 /nfs/dbraw/zinc/84/82/00/572848200.db2.gz LKJRHWGYHHSKOJ-SSDOTTSWSA-N 1 1 189.259 -1.233 10 0 AAAEMO CCOCC[N@@H+](C)C[C@H](N)C(N)=O 87979100 572849938 /nfs/dbraw/zinc/84/99/38/572849938.db2.gz LKJRHWGYHHSKOJ-ZETCQYMHSA-N 1 1 189.259 -1.233 10 0 AAAEMO CCOCCN(C)C[C@H]([NH3+])C(N)=O 87979100 572849942 /nfs/dbraw/zinc/84/99/42/572849942.db2.gz LKJRHWGYHHSKOJ-ZETCQYMHSA-N 1 1 189.259 -1.233 10 0 AAAEMO N[C@H]1N=CN=C[C@H]1[NH3+] 75518313 572851019 /nfs/dbraw/zinc/85/10/19/572851019.db2.gz LBVGVAKTEDXOCS-DMTCNVIQSA-N 1 1 112.136 -1.289 10 0 AAAEMO CC[N@@H+](C)C[C@H](O)CN1CC(O)C1 308145151 572850659 /nfs/dbraw/zinc/85/06/59/572850659.db2.gz XPLJXILSOITVQS-QMMMGPOBSA-N 1 1 188.271 -1.025 10 0 AAAEMO N[C@@H]1N=CN=C[C@@H]1[NH3+] 75518322 572852189 /nfs/dbraw/zinc/85/21/89/572852189.db2.gz LBVGVAKTEDXOCS-IUYQGCFVSA-N 1 1 112.136 -1.289 10 0 AAAEMO N[C@H]1N=CN=C[C@@H]1[NH3+] 75518318 572852353 /nfs/dbraw/zinc/85/23/53/572852353.db2.gz LBVGVAKTEDXOCS-IMJSIDKUSA-N 1 1 112.136 -1.289 10 0 AAAEMO COC(=O)[C@H](O)C[N@H+](C)CC(N)=O 308146408 572853066 /nfs/dbraw/zinc/85/30/66/572853066.db2.gz ZDSQFDBPPYDJJZ-RXMQYKEDSA-N 1 1 190.199 -2.063 10 0 AAAEMO COC(=O)[C@H](O)C[N@@H+](C)CC(N)=O 308146408 572853067 /nfs/dbraw/zinc/85/30/67/572853067.db2.gz ZDSQFDBPPYDJJZ-RXMQYKEDSA-N 1 1 190.199 -2.063 10 0 AAAEMO N[C@@H]1N=CN=C[C@H]1[NH3+] 75518316 572853128 /nfs/dbraw/zinc/85/31/28/572853128.db2.gz LBVGVAKTEDXOCS-QWWZWVQMSA-N 1 1 112.136 -1.289 10 0 AAAEMO COC(=O)[C@@H](O)C[N@H+](C)CC(N)=O 308146410 572854904 /nfs/dbraw/zinc/85/49/04/572854904.db2.gz ZDSQFDBPPYDJJZ-YFKPBYRVSA-N 1 1 190.199 -2.063 10 0 AAAEMO NC(=O)CCNc1nnc(C[NH3+])o1 236251593 572855118 /nfs/dbraw/zinc/85/51/18/572855118.db2.gz XIOSTUINAZVJPV-UHFFFAOYSA-N 1 1 185.187 -1.184 10 0 AAAEMO C[N@@H+](CCOCCO)C(CO)CO 308146910 572856245 /nfs/dbraw/zinc/85/62/45/572856245.db2.gz OMVFTNSYFWVKDL-UHFFFAOYSA-N 1 1 193.243 -1.720 10 0 AAAEMO C[N@H+](CCO)[C@@H]1CC(=O)NC1=O 50104660 572857235 /nfs/dbraw/zinc/85/72/35/572857235.db2.gz VHXQRKUWOSWELE-RXMQYKEDSA-N 1 1 172.184 -1.674 10 0 AAAEMO C[N@@H+](CCO)[C@@H]1CC(=O)NC1=O 50104660 572857241 /nfs/dbraw/zinc/85/72/41/572857241.db2.gz VHXQRKUWOSWELE-RXMQYKEDSA-N 1 1 172.184 -1.674 10 0 AAAEMO CNC(=O)C[N@H+](C)C[C@H](O)COC 50117424 572857534 /nfs/dbraw/zinc/85/75/34/572857534.db2.gz VOPTXDZVZJGIMS-ZETCQYMHSA-N 1 1 190.243 -1.329 10 0 AAAEMO CNC(=O)C[N@@H+](C)C[C@H](O)COC 50117424 572857539 /nfs/dbraw/zinc/85/75/39/572857539.db2.gz VOPTXDZVZJGIMS-ZETCQYMHSA-N 1 1 190.243 -1.329 10 0 AAAEMO NC(=O)OCCCO[NH+]=C(N)N 238589345 572860214 /nfs/dbraw/zinc/86/02/14/572860214.db2.gz OCRCMZJGWILEID-UHFFFAOYSA-N 1 1 176.176 -1.114 10 0 AAAEMO NC(=O)[C@H]([NH3+])[C@H](O)[C@@H](O)[C@@H](O)CO 238613083 572863576 /nfs/dbraw/zinc/86/35/76/572863576.db2.gz QAUYIZNWDUJJNH-QTBDOELSSA-N 1 1 194.187 -4.126 10 0 AAAEMO NCC[NH2+]CCn1cncn1 236260254 572869702 /nfs/dbraw/zinc/86/97/02/572869702.db2.gz BWIJRNRWDQHTBE-UHFFFAOYSA-N 1 1 155.205 -1.174 10 0 AAAEMO [NH3+]CC[NH2+]CCn1cc(C(=O)[O-])nn1 236260182 572871193 /nfs/dbraw/zinc/87/11/93/572871193.db2.gz LLPRPFNJKBHBKS-UHFFFAOYSA-N 1 1 199.214 -1.475 10 0 AAAEMO [NH3+]CC[NH2+]C[C@@H](O)CC(=O)[O-] 236260531 572871638 /nfs/dbraw/zinc/87/16/38/572871638.db2.gz RVKTWVISQHHRAO-YFKPBYRVSA-N 1 1 162.189 -1.630 10 0 AAAEMO C[C@@H](O)C[N@@H+](CCO)CCC(N)=O 308155729 572875097 /nfs/dbraw/zinc/87/50/97/572875097.db2.gz UAMAELWRWNBNPO-SSDOTTSWSA-N 1 1 190.243 -1.463 10 0 AAAEMO CONC(=O)CC[N@H+](C)CCO 307971178 572878845 /nfs/dbraw/zinc/87/88/45/572878845.db2.gz HEPVQXZFXHHLPW-UHFFFAOYSA-N 1 1 176.216 -1.022 10 0 AAAEMO CONC(=O)CC[N@@H+](C)CCO 307971178 572878846 /nfs/dbraw/zinc/87/88/46/572878846.db2.gz HEPVQXZFXHHLPW-UHFFFAOYSA-N 1 1 176.216 -1.022 10 0 AAAEMO C[NH2+]CCNC(=O)[C@H](N)COC 308157243 572878755 /nfs/dbraw/zinc/87/87/55/572878755.db2.gz BNYPDYIEIHNKHQ-ZCFIWIBFSA-N 1 1 175.232 -1.704 10 0 AAAEMO N[C@@H]1[C@H](O)[C@H](O)C[N@@H+]2CCC[C@@H]12 196572062 572882145 /nfs/dbraw/zinc/88/21/45/572882145.db2.gz UQMFFFGLWYLODN-FKSUSPILSA-N 1 1 172.228 -1.487 10 0 AAAEMO CNC(=O)CC[N@@H+](C)C(CO)CO 308162512 572883471 /nfs/dbraw/zinc/88/34/71/572883471.db2.gz XNPINXXWSSXELW-UHFFFAOYSA-N 1 1 190.243 -1.593 10 0 AAAEMO CNC(=O)[C@@H](C)[N@H+](C)C(CO)CO 308164110 572895289 /nfs/dbraw/zinc/89/52/89/572895289.db2.gz YJMAPWFBVWUMAJ-ZCFIWIBFSA-N 1 1 190.243 -1.594 10 0 AAAEMO CNC(=O)[C@@H](C)[N@@H+](C)C(CO)CO 308164110 572895292 /nfs/dbraw/zinc/89/52/92/572895292.db2.gz YJMAPWFBVWUMAJ-ZCFIWIBFSA-N 1 1 190.243 -1.594 10 0 AAAEMO COC(=O)[C@@H](O)C[N@@H+](C)CCO 307974671 572894062 /nfs/dbraw/zinc/89/40/62/572894062.db2.gz JWBQTHPWEJNQBV-LURJTMIESA-N 1 1 177.200 -1.556 10 0 AAAEMO CNC(=O)[C@H](C)[N@H+](C)C(CO)CO 308164109 572896517 /nfs/dbraw/zinc/89/65/17/572896517.db2.gz YJMAPWFBVWUMAJ-LURJTMIESA-N 1 1 190.243 -1.594 10 0 AAAEMO CNC(=O)[C@H](C)[N@@H+](C)C(CO)CO 308164109 572896520 /nfs/dbraw/zinc/89/65/20/572896520.db2.gz YJMAPWFBVWUMAJ-LURJTMIESA-N 1 1 190.243 -1.594 10 0 AAAEMO C[N@H+]1CCC[C@H](O)[C@@H]1C(N)=O 713772606 572896556 /nfs/dbraw/zinc/89/65/56/572896556.db2.gz WGJXQPIWPAQCEY-NTSWFWBYSA-N 1 1 158.201 -1.073 10 0 AAAEMO C[N@H+]1CCC[C@@H](O)[C@@H]1C(N)=O 713772617 572897380 /nfs/dbraw/zinc/89/73/80/572897380.db2.gz WGJXQPIWPAQCEY-PHDIDXHHSA-N 1 1 158.201 -1.073 10 0 AAAEMO C[N@H+]1CCC[C@H](O)[C@H]1C(N)=O 713772623 572897867 /nfs/dbraw/zinc/89/78/67/572897867.db2.gz WGJXQPIWPAQCEY-WDSKDSINSA-N 1 1 158.201 -1.073 10 0 AAAEMO C[N@H+]1CCC[C@@H](O)[C@H]1C(N)=O 713772619 572898769 /nfs/dbraw/zinc/89/87/69/572898769.db2.gz WGJXQPIWPAQCEY-RITPCOANSA-N 1 1 158.201 -1.073 10 0 AAAEMO OCCC[N@H+]1C[C@H](O)[C@H](O)[C@H]1CO 308183521 572906586 /nfs/dbraw/zinc/90/65/86/572906586.db2.gz DNXYRLYOMHEQOG-GJMOJQLCSA-N 1 1 191.227 -2.233 10 0 AAAEMO C[N@H+]1CC[C@H](OC(=O)[C@@H](N)CO)C1 308180842 572906198 /nfs/dbraw/zinc/90/61/98/572906198.db2.gz CPKVWUMQQICORY-BQBZGAKWSA-N 1 1 188.227 -1.447 10 0 AAAEMO C[C@H]([NH2+]CCN)C(N)=O 50523189 572906291 /nfs/dbraw/zinc/90/62/91/572906291.db2.gz ATQMJHBWRLYQNG-BYPYZUCNSA-N 1 1 131.179 -1.592 10 0 AAAEMO C[C@@H]([NH2+]CCN)C(N)=O 50523191 572906389 /nfs/dbraw/zinc/90/63/89/572906389.db2.gz ATQMJHBWRLYQNG-SCSAIBSYSA-N 1 1 131.179 -1.592 10 0 AAAEMO CNC(=O)[C@H](C)[NH2+]CCN 50523200 572906447 /nfs/dbraw/zinc/90/64/47/572906447.db2.gz RZCGYUHHWJUHSD-YFKPBYRVSA-N 1 1 145.206 -1.331 10 0 AAAEMO NCC[NH2+]CCC(N)=O 50523252 572906595 /nfs/dbraw/zinc/90/65/95/572906595.db2.gz XAITVOBOGGDHER-UHFFFAOYSA-N 1 1 131.179 -1.590 10 0 AAAEMO OCCC[N@H+]1C[C@H](O)[C@@H](O)[C@H]1CO 308183519 572907208 /nfs/dbraw/zinc/90/72/08/572907208.db2.gz DNXYRLYOMHEQOG-CSMHCCOUSA-N 1 1 191.227 -2.233 10 0 AAAEMO C[C@@H](CNCC[NH3+])C(N)=O 50523267 572907167 /nfs/dbraw/zinc/90/71/67/572907167.db2.gz QKJUFFMGJPPUSV-YFKPBYRVSA-N 1 1 145.206 -1.344 10 0 AAAEMO C[C@H](CNCC[NH3+])C(N)=O 50523269 572907373 /nfs/dbraw/zinc/90/73/73/572907373.db2.gz QKJUFFMGJPPUSV-RXMQYKEDSA-N 1 1 145.206 -1.344 10 0 AAAEMO CNC(=O)[C@@H](C)[NH2+]CCN 50523202 572908226 /nfs/dbraw/zinc/90/82/26/572908226.db2.gz RZCGYUHHWJUHSD-RXMQYKEDSA-N 1 1 145.206 -1.331 10 0 AAAEMO C[C@](O)(C(N)=[NH2+])c1nnc[nH]1 75856312 572910852 /nfs/dbraw/zinc/91/08/52/572910852.db2.gz CBARSVIEXQYCEM-YFKPBYRVSA-N 1 1 155.161 -1.052 10 0 AAAEMO C[C@@](O)(C(N)=[NH2+])c1nnc[nH]1 75856313 572911509 /nfs/dbraw/zinc/91/15/09/572911509.db2.gz CBARSVIEXQYCEM-RXMQYKEDSA-N 1 1 155.161 -1.052 10 0 AAAEMO C[NH2+]CCN(C)C(=O)[C@H](N)COC 88004493 572912400 /nfs/dbraw/zinc/91/24/00/572912400.db2.gz ZXALZEVYRLEJRC-SSDOTTSWSA-N 1 1 189.259 -1.362 10 0 AAAEMO COC[C@H](N)C(=O)NC1C[NH2+]C1 308185926 572913259 /nfs/dbraw/zinc/91/32/59/572913259.db2.gz JAOXZFKIIKEHTK-LURJTMIESA-N 1 1 173.216 -1.952 10 0 AAAEMO COC[C@@H](N)C(=O)NC1C[NH2+]C1 308185934 572913903 /nfs/dbraw/zinc/91/39/03/572913903.db2.gz JAOXZFKIIKEHTK-ZCFIWIBFSA-N 1 1 173.216 -1.952 10 0 AAAEMO COC[C@@H]([NH3+])C(=O)NCc1nnc[nH]1 88003384 572915367 /nfs/dbraw/zinc/91/53/67/572915367.db2.gz GXBOEVJIXMTNRF-RXMQYKEDSA-N 1 1 199.214 -1.605 10 0 AAAEMO COC[C@H](N)C(=O)NCCC[NH3+] 88003656 572915686 /nfs/dbraw/zinc/91/56/86/572915686.db2.gz PLIRTHHQBZWGQD-LURJTMIESA-N 1 1 175.232 -1.575 10 0 AAAEMO COC[C@@H](N)C(=O)NCCC[NH3+] 88003657 572916084 /nfs/dbraw/zinc/91/60/84/572916084.db2.gz PLIRTHHQBZWGQD-ZCFIWIBFSA-N 1 1 175.232 -1.575 10 0 AAAEMO COC[C@@H](N)C(=O)NCC[NH3+] 88003653 572916248 /nfs/dbraw/zinc/91/62/48/572916248.db2.gz CSBQOCLHWKYXKO-RXMQYKEDSA-N 1 1 161.205 -1.965 10 0 AAAEMO COC[C@@H](N)C(=O)NCCCC[NH3+] 88003661 572916508 /nfs/dbraw/zinc/91/65/08/572916508.db2.gz GZINKKUNSSRQQF-SSDOTTSWSA-N 1 1 189.259 -1.185 10 0 AAAEMO COC[C@H]([NH3+])C(=O)N1CCCN1 308188704 572917473 /nfs/dbraw/zinc/91/74/73/572917473.db2.gz LQLVLUBVHVYJKF-LURJTMIESA-N 1 1 173.216 -1.303 10 0 AAAEMO COC[C@@H]([NH3+])C(=O)N1CCCN1 308188705 572917646 /nfs/dbraw/zinc/91/76/46/572917646.db2.gz LQLVLUBVHVYJKF-ZCFIWIBFSA-N 1 1 173.216 -1.303 10 0 AAAEMO NC(=O)NC[C@@H]1CC[N@@H+](CCO)C1 308189675 572918998 /nfs/dbraw/zinc/91/89/98/572918998.db2.gz MSEJWTPNKNMSPW-ZETCQYMHSA-N 1 1 187.243 -1.031 10 0 AAAEMO COC[C@H](O)C[N@H+]1C[C@H](O)[C@H](O)C1 86331049 572920232 /nfs/dbraw/zinc/92/02/32/572920232.db2.gz RPCCQJQVRHNDBB-PRJMDXOYSA-N 1 1 191.227 -1.969 10 0 AAAEMO COC[C@@H](O)C[N@H+]1C[C@H](O)[C@H](O)C1 86331050 572920501 /nfs/dbraw/zinc/92/05/01/572920501.db2.gz RPCCQJQVRHNDBB-BIIVOSGPSA-N 1 1 191.227 -1.969 10 0 AAAEMO C[C@@H]([NH2+]C[C@H](O)C[NH+](C)C)C(=O)[O-] 308194501 572923209 /nfs/dbraw/zinc/92/32/09/572923209.db2.gz LOTFGBIWMALZMJ-RQJHMYQMSA-N 1 1 190.243 -1.028 10 0 AAAEMO C[N@H+]1C[C@@H](O)C[C@@H]1C(N)=O 141125304 572924724 /nfs/dbraw/zinc/92/47/24/572924724.db2.gz GZHZTHKUUHODEO-CRCLSJGQSA-N 1 1 144.174 -1.463 10 0 AAAEMO C[C@@H]([NH2+]C[C@@H](O)C[NH+](C)C)C(=O)[O-] 308194500 572924768 /nfs/dbraw/zinc/92/47/68/572924768.db2.gz LOTFGBIWMALZMJ-RNFRBKRXSA-N 1 1 190.243 -1.028 10 0 AAAEMO COC[C@@H](N)C(=O)N[C@@H](C)C[NH3+] 308202059 572928144 /nfs/dbraw/zinc/92/81/44/572928144.db2.gz ZDWULLAAUYDKQW-NTSWFWBYSA-N 1 1 175.232 -1.577 10 0 AAAEMO C[NH+](C)C[C@H](O)C[N@H+](C)CC(=O)[O-] 308205723 572935126 /nfs/dbraw/zinc/93/51/26/572935126.db2.gz SSVVCRKUPHYONB-ZETCQYMHSA-N 1 1 190.243 -1.075 10 0 AAAEMO C[NH+](C)C[C@H](O)C[N@@H+](C)CC(=O)[O-] 308205723 572935129 /nfs/dbraw/zinc/93/51/29/572935129.db2.gz SSVVCRKUPHYONB-ZETCQYMHSA-N 1 1 190.243 -1.075 10 0 AAAEMO CN1CC[C@H](OC(=O)[C@@H](O)C[NH3+])C1 308206564 572935284 /nfs/dbraw/zinc/93/52/84/572935284.db2.gz UADHPVDQHJBOIL-BQBZGAKWSA-N 1 1 188.227 -1.447 10 0 AAAEMO CN1CC[C@@H](OC(=O)[C@H](O)C[NH3+])C1 308206842 572935587 /nfs/dbraw/zinc/93/55/87/572935587.db2.gz UADHPVDQHJBOIL-RNFRBKRXSA-N 1 1 188.227 -1.447 10 0 AAAEMO CN1CC[C@@H](OC(=O)[C@@H](O)C[NH3+])C1 308206843 572936030 /nfs/dbraw/zinc/93/60/30/572936030.db2.gz UADHPVDQHJBOIL-RQJHMYQMSA-N 1 1 188.227 -1.447 10 0 AAAEMO [NH3+]CCOCC(=O)NCc1nnc[nH]1 86434617 572936211 /nfs/dbraw/zinc/93/62/11/572936211.db2.gz TYELWNKVVUQCNU-UHFFFAOYSA-N 1 1 199.214 -1.604 10 0 AAAEMO C[NH+](C)C[C@@H](O)C[N@H+](C)CC(=O)[O-] 308205722 572936276 /nfs/dbraw/zinc/93/62/76/572936276.db2.gz SSVVCRKUPHYONB-SSDOTTSWSA-N 1 1 190.243 -1.075 10 0 AAAEMO C[NH+](C)C[C@@H](O)C[N@@H+](C)CC(=O)[O-] 308205722 572936280 /nfs/dbraw/zinc/93/62/80/572936280.db2.gz SSVVCRKUPHYONB-SSDOTTSWSA-N 1 1 190.243 -1.075 10 0 AAAEMO COC(=O)[C@H](O)C[N@@H+](C)[C@@H](C)CO 308195437 572937599 /nfs/dbraw/zinc/93/75/99/572937599.db2.gz MGMQZLHHGTVODU-NKWVEPMBSA-N 1 1 191.227 -1.167 10 0 AAAEMO COC(=O)[C@@H](O)C[N@@H+](C)[C@@H](C)CO 308195436 572938422 /nfs/dbraw/zinc/93/84/22/572938422.db2.gz MGMQZLHHGTVODU-BQBZGAKWSA-N 1 1 191.227 -1.167 10 0 AAAEMO COC(=O)[C@@H](O)C[N@@H+](C)[C@H](C)CO 308195439 572938635 /nfs/dbraw/zinc/93/86/35/572938635.db2.gz MGMQZLHHGTVODU-RQJHMYQMSA-N 1 1 191.227 -1.167 10 0 AAAEMO COC(=O)[C@H](O)C[N@@H+](C)[C@H](C)CO 308195438 572938660 /nfs/dbraw/zinc/93/86/60/572938660.db2.gz MGMQZLHHGTVODU-RNFRBKRXSA-N 1 1 191.227 -1.167 10 0 AAAEMO CCN(CC(N)=O)C[C@H](O)CC[NH3+] 308207215 572939559 /nfs/dbraw/zinc/93/95/59/572939559.db2.gz UIFIGJPWCAAHMB-SSDOTTSWSA-N 1 1 189.259 -1.497 10 0 AAAEMO Nc1nc2c(n1N)CC[C@H]([NH3+])C2 76122431 572942674 /nfs/dbraw/zinc/94/26/74/572942674.db2.gz IVDNJKZMYADQQD-BYPYZUCNSA-N 1 1 167.216 -1.005 10 0 AAAEMO CN(C)C[C@@H](O)C[N@@H+]1CC[C@@H](O)C1 308210255 572942753 /nfs/dbraw/zinc/94/27/53/572942753.db2.gz WBALJQOJAMREAP-RKDXNWHRSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN(C)C[C@@H](O)C[N@H+]1CC[C@@H](O)C1 308210255 572942757 /nfs/dbraw/zinc/94/27/57/572942757.db2.gz WBALJQOJAMREAP-RKDXNWHRSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN(C)C[C@H](O)C[N@@H+]1CC[C@@H](O)C1 308210254 572943059 /nfs/dbraw/zinc/94/30/59/572943059.db2.gz WBALJQOJAMREAP-BDAKNGLRSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN(C)C[C@H](O)C[N@H+]1CC[C@@H](O)C1 308210254 572943061 /nfs/dbraw/zinc/94/30/61/572943061.db2.gz WBALJQOJAMREAP-BDAKNGLRSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[NH+](C)C[C@H](O)C[NH2+]CCC(=O)[O-] 308211910 572944497 /nfs/dbraw/zinc/94/44/97/572944497.db2.gz XADBSCAZNTYDME-SSDOTTSWSA-N 1 1 190.243 -1.027 10 0 AAAEMO C[NH+](C)C[C@@H](O)C[NH2+]CCC(=O)[O-] 308211911 572945240 /nfs/dbraw/zinc/94/52/40/572945240.db2.gz XADBSCAZNTYDME-ZETCQYMHSA-N 1 1 190.243 -1.027 10 0 AAAEMO [NH3+][C@@H]1c2nccn2[C@@H](CO)[C@@H](O)[C@H]1O 208276475 572956960 /nfs/dbraw/zinc/95/69/60/572956960.db2.gz XBDZSYYCTSHWRD-YTLHQDLWSA-N 1 1 199.210 -1.848 10 0 AAAEMO NC(=O)C[C@H]([NH2+]CC[NH3+])C(=O)[O-] 200405006 572962466 /nfs/dbraw/zinc/96/24/66/572962466.db2.gz KXOLSMTZLVBUAQ-BYPYZUCNSA-N 1 1 175.188 -2.137 10 0 AAAEMO [NH3+]CCCN[C@H]1COC[C@H]1O 51356226 572964383 /nfs/dbraw/zinc/96/43/83/572964383.db2.gz CMTBMOSINBTGKE-NKWVEPMBSA-N 1 1 160.217 -1.316 10 0 AAAEMO C[C@H](NCCC[NH3+])C(N)=O 51355728 572964512 /nfs/dbraw/zinc/96/45/12/572964512.db2.gz LWHZCCPQPKCTJS-YFKPBYRVSA-N 1 1 145.206 -1.201 10 0 AAAEMO [NH3+]CCCN[C@H]1COC[C@@H]1O 51356228 572964505 /nfs/dbraw/zinc/96/45/05/572964505.db2.gz CMTBMOSINBTGKE-BQBZGAKWSA-N 1 1 160.217 -1.316 10 0 AAAEMO [NH3+]CCCN[C@@H]1COC[C@@H]1O 51356229 572965133 /nfs/dbraw/zinc/96/51/33/572965133.db2.gz CMTBMOSINBTGKE-RQJHMYQMSA-N 1 1 160.217 -1.316 10 0 AAAEMO CNC(=O)CNCCC[NH3+] 51355772 572965228 /nfs/dbraw/zinc/96/52/28/572965228.db2.gz HYQWCTUPFWNUHX-UHFFFAOYSA-N 1 1 145.206 -1.329 10 0 AAAEMO NC(=O)[C@@H]([NH3+])CNN1CCOCC1 236293453 572968025 /nfs/dbraw/zinc/96/80/25/572968025.db2.gz UBGSNTHGYPERSN-LURJTMIESA-N 1 1 188.231 -2.364 10 0 AAAEMO [NH3+][C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 208456632 572968286 /nfs/dbraw/zinc/96/82/86/572968286.db2.gz MWVHZTDGRVOXEC-QBFJYBIGSA-N 1 1 178.188 -3.682 10 0 AAAEMO NC(=O)[C@@H](N)C[NH2+]Cc1cccnn1 236293225 572968351 /nfs/dbraw/zinc/96/83/51/572968351.db2.gz YLFBGDPCDAQICG-ZETCQYMHSA-N 1 1 195.226 -1.621 10 0 AAAEMO NC(=O)[C@@H]([NH3+])CNN1CCCCC1 236293439 572968366 /nfs/dbraw/zinc/96/83/66/572968366.db2.gz DNUAGEMTOKSSEN-ZETCQYMHSA-N 1 1 186.259 -1.211 10 0 AAAEMO C[C@H]([NH3+])CNCCO 59219550 572968739 /nfs/dbraw/zinc/96/87/39/572968739.db2.gz XALTWITXELVMHP-YFKPBYRVSA-N 1 1 118.180 -1.085 10 0 AAAEMO C[C@H](N)C[NH2+]CCO 59219550 572968741 /nfs/dbraw/zinc/96/87/41/572968741.db2.gz XALTWITXELVMHP-YFKPBYRVSA-N 1 1 118.180 -1.085 10 0 AAAEMO N[C@@H]1CC[C@H](O)[C@H](O)[C@H]1[NH3+] 59577193 572977566 /nfs/dbraw/zinc/97/75/66/572977566.db2.gz AGFSBVRWVURQRJ-VANKVMQKSA-N 1 1 146.190 -1.843 10 0 AAAEMO C[C@H](O)C[N@@H+](C)[C@@H]1CC(=O)NC1=O 51821936 572981465 /nfs/dbraw/zinc/98/14/65/572981465.db2.gz SJMFFYYKEUZAGV-NTSWFWBYSA-N 1 1 186.211 -1.286 10 0 AAAEMO NC(=O)CC[N@@H+]1CCO[C@H](CO)C1 86831736 572983825 /nfs/dbraw/zinc/98/38/25/572983825.db2.gz AGYCZYTZCWAOJQ-ZETCQYMHSA-N 1 1 188.227 -1.445 10 0 AAAEMO NC(=O)CC[N@H+]1CCO[C@H](CO)C1 86831736 572983827 /nfs/dbraw/zinc/98/38/27/572983827.db2.gz AGYCZYTZCWAOJQ-ZETCQYMHSA-N 1 1 188.227 -1.445 10 0 AAAEMO NC(=O)[C@H](N)C[NH2+]Cc1cccnn1 236310555 572983905 /nfs/dbraw/zinc/98/39/05/572983905.db2.gz YLFBGDPCDAQICG-SSDOTTSWSA-N 1 1 195.226 -1.621 10 0 AAAEMO NC(=O)CC[N@@H+]1CCO[C@@H](CO)C1 86831737 572984011 /nfs/dbraw/zinc/98/40/11/572984011.db2.gz AGYCZYTZCWAOJQ-SSDOTTSWSA-N 1 1 188.227 -1.445 10 0 AAAEMO NC(=O)CC[N@H+]1CCO[C@@H](CO)C1 86831737 572984012 /nfs/dbraw/zinc/98/40/12/572984012.db2.gz AGYCZYTZCWAOJQ-SSDOTTSWSA-N 1 1 188.227 -1.445 10 0 AAAEMO NC(=O)[C@H](N)C[NH2+]Cc1ccncn1 236310590 572984229 /nfs/dbraw/zinc/98/42/29/572984229.db2.gz GHLAUYIACGGIAL-SSDOTTSWSA-N 1 1 195.226 -1.621 10 0 AAAEMO O=C1C[C@@H]([N@H+]2CC[C@@H](CO)C2)C(=O)N1 51887114 572984827 /nfs/dbraw/zinc/98/48/27/572984827.db2.gz CHOJSBBUFJREOH-RNFRBKRXSA-N 1 1 198.222 -1.284 10 0 AAAEMO O=C1C[C@@H]([N@H+]2CC[C@H](CO)C2)C(=O)N1 51887115 572984934 /nfs/dbraw/zinc/98/49/34/572984934.db2.gz CHOJSBBUFJREOH-NKWVEPMBSA-N 1 1 198.222 -1.284 10 0 AAAEMO NC(=O)[C@H]([NH3+])CNN1CCCCC1 236310774 572985430 /nfs/dbraw/zinc/98/54/30/572985430.db2.gz DNUAGEMTOKSSEN-SSDOTTSWSA-N 1 1 186.259 -1.211 10 0 AAAEMO NC(=O)[C@H]([NH3+])CNN1CCOCC1 236310790 572985932 /nfs/dbraw/zinc/98/59/32/572985932.db2.gz UBGSNTHGYPERSN-ZCFIWIBFSA-N 1 1 188.231 -2.364 10 0 AAAEMO OCCNCC1C[NH2+]C1 104531379 572993650 /nfs/dbraw/zinc/99/36/50/572993650.db2.gz WWXXMJJYXAXHMX-UHFFFAOYSA-N 1 1 130.191 -1.212 10 0 AAAEMO [NH3+][C@H]1COC[C@@H]1C(=O)N1CCNCC1 85372300 572994194 /nfs/dbraw/zinc/99/41/94/572994194.db2.gz VQENHSAUAWLNMJ-YUMQZZPRSA-N 1 1 199.254 -1.608 10 0 AAAEMO [NH3+][C@@H]1COC[C@H]1C(=O)N1CCNCC1 85372301 572995194 /nfs/dbraw/zinc/99/51/94/572995194.db2.gz VQENHSAUAWLNMJ-HTQZYQBOSA-N 1 1 199.254 -1.608 10 0 AAAEMO [NH3+][C@H]1COC[C@H]1C(=O)N1CCNCC1 85372298 572996904 /nfs/dbraw/zinc/99/69/04/572996904.db2.gz VQENHSAUAWLNMJ-SFYZADRCSA-N 1 1 199.254 -1.608 10 0 AAAEMO NNc1cncc(NCC(N)=O)[nH+]1 87904429 572998508 /nfs/dbraw/zinc/99/85/08/572998508.db2.gz SFJAZBIICXPXJC-UHFFFAOYSA-N 1 1 182.187 -1.341 10 0 AAAEMO [NH3+][C@@H]1COC[C@@H]1C(=O)N1CCNCC1 85372303 572999146 /nfs/dbraw/zinc/99/91/46/572999146.db2.gz VQENHSAUAWLNMJ-JGVFFNPUSA-N 1 1 199.254 -1.608 10 0 AAAEMO C[C@H](CC[NH3+])N1C[C@H](O)[C@@H](O)C1 235437993 573001022 /nfs/dbraw/zinc/00/10/22/573001022.db2.gz SHJOXLBOUMOFIN-CSMHCCOUSA-N 1 1 174.244 -1.239 10 0 AAAEMO NNc1cc(N)nc(NN)[nH+]1 104533169 573002665 /nfs/dbraw/zinc/00/26/65/573002665.db2.gz UXXJXQUBPSPZKL-UHFFFAOYSA-N 1 1 155.165 -1.370 10 0 AAAEMO C[NH+]1CCN(C2(C(=O)[O-])C[NH2+]C2)CC1 257922446 573003761 /nfs/dbraw/zinc/00/37/61/573003761.db2.gz YLLIKJAOJOIVCZ-UHFFFAOYSA-N 1 1 199.254 -1.340 10 0 AAAEMO C[C@@H]1[C@H]([NH3+])C(=O)O[C@H]1CO 104555488 573004847 /nfs/dbraw/zinc/00/48/47/573004847.db2.gz QEXHWBBFAYIAIZ-YUPRTTJUSA-N 1 1 145.158 -1.133 10 0 AAAEMO CO[C@H](C)C[N@@H+](C)C[C@H](N)C(N)=O 308213511 573005300 /nfs/dbraw/zinc/00/53/00/573005300.db2.gz MMFLHXCPPJEQGM-RQJHMYQMSA-N 1 1 189.259 -1.234 10 0 AAAEMO CC[N@@H+](C)CCN1C(=O)CNCC1=O 308473831 573007478 /nfs/dbraw/zinc/00/74/78/573007478.db2.gz JQUNSDYTWIDFPR-UHFFFAOYSA-N 1 1 199.254 -1.104 10 0 AAAEMO NCc1nnc(C[NH3+])n1N 104558130 573008511 /nfs/dbraw/zinc/00/85/11/573008511.db2.gz BFOUMVWPYMCCJB-UHFFFAOYSA-N 1 1 142.166 -2.091 10 0 AAAEMO CC(=O)O[C@@H]1NC(=O)[C@H]1[NH3+] 104555348 573009698 /nfs/dbraw/zinc/00/96/98/573009698.db2.gz KTIXRADTIPRGDB-WUJLRWPWSA-N 1 1 144.130 -1.667 10 0 AAAEMO O[C@H]1[NH2+]CCO1 113519559 573010174 /nfs/dbraw/zinc/01/01/74/573010174.db2.gz VQBYQQAWHSCZET-GSVOUGTGSA-N 1 1 89.094 -1.118 10 0 AAAEMO CC[N@@H+](CCO)CC(=O)NC(C)=O 308222286 573011692 /nfs/dbraw/zinc/01/16/92/573011692.db2.gz LSVABRZJRQFLDU-UHFFFAOYSA-N 1 1 188.227 -1.037 10 0 AAAEMO NC(=O)[C@@H]([NH3+])[C@H](O)C(N)=O 104565124 573012446 /nfs/dbraw/zinc/01/24/46/573012446.db2.gz QWDNDSCSHXTTPP-LWMBPPNESA-N 1 1 147.134 -3.355 10 0 AAAEMO NC(=O)[C@@H](O)[C@@H]([NH3+])C(N)=O 104565130 573012922 /nfs/dbraw/zinc/01/29/22/573012922.db2.gz QWDNDSCSHXTTPP-NCGGTJAESA-N 1 1 147.134 -3.355 10 0 AAAEMO C[C@@H](N)[C@H]([NH3+])CO 104561944 573013932 /nfs/dbraw/zinc/01/39/32/573013932.db2.gz MEJXMJZVIHRKKL-QWWZWVQMSA-N 1 1 104.153 -1.347 10 0 AAAEMO C[C@H](N)[C@@H]([NH3+])CO 104561949 573015048 /nfs/dbraw/zinc/01/50/48/573015048.db2.gz MEJXMJZVIHRKKL-IMJSIDKUSA-N 1 1 104.153 -1.347 10 0 AAAEMO C[C@H](NN[C@@H]1CC[N@@H+](C)C1)C(N)=O 308225533 573018094 /nfs/dbraw/zinc/01/80/94/573018094.db2.gz DPSOMDOQSMKTMX-NKWVEPMBSA-N 1 1 186.259 -1.342 10 0 AAAEMO C[C@@H](NN[C@@H]1CC[N@@H+](C)C1)C(N)=O 308225534 573018197 /nfs/dbraw/zinc/01/81/97/573018197.db2.gz DPSOMDOQSMKTMX-RNFRBKRXSA-N 1 1 186.259 -1.342 10 0 AAAEMO NCC1(CO)C[NH2+]C1 104566594 573018525 /nfs/dbraw/zinc/01/85/25/573018525.db2.gz BRUPHZXXWOMCNR-UHFFFAOYSA-N 1 1 116.164 -1.473 10 0 AAAEMO NC(=O)CC[N@H+]1CCCNC(=O)C1 82382885 573018709 /nfs/dbraw/zinc/01/87/09/573018709.db2.gz OIBKLMKTHNULCN-UHFFFAOYSA-N 1 1 185.227 -1.316 10 0 AAAEMO C[C@@H](NN[C@H]1CC[N@@H+](C)C1)C(N)=O 308225535 573018995 /nfs/dbraw/zinc/01/89/95/573018995.db2.gz DPSOMDOQSMKTMX-RQJHMYQMSA-N 1 1 186.259 -1.342 10 0 AAAEMO NCC[NH2+]CO 104565387 573019561 /nfs/dbraw/zinc/01/95/61/573019561.db2.gz DIGDEPKXCWMYBK-UHFFFAOYSA-N 1 1 90.126 -1.516 10 0 AAAEMO NC(=O)NN1C=[NH+]CC1 104568345 573019818 /nfs/dbraw/zinc/01/98/18/573019818.db2.gz UMGBMSLNJZIMQY-UHFFFAOYSA-N 1 1 128.135 -1.086 10 0 AAAEMO O=C1N[C@H](CO)C(=O)N2CC[NH2+]C[C@@H]12 113609089 573019842 /nfs/dbraw/zinc/01/98/42/573019842.db2.gz MGGVQZFQTOIVOD-RITPCOANSA-N 1 1 199.210 -2.723 10 0 AAAEMO COC[C@@H](N)C(=O)N[C@H](C)CC[NH3+] 393655418 573019862 /nfs/dbraw/zinc/01/98/62/573019862.db2.gz HOUOSEVNCDAVNK-RNFRBKRXSA-N 1 1 189.259 -1.186 10 0 AAAEMO COC[C@@H](N)C(=O)N[C@@H](C)CC[NH3+] 393655416 573021437 /nfs/dbraw/zinc/02/14/37/573021437.db2.gz HOUOSEVNCDAVNK-NKWVEPMBSA-N 1 1 189.259 -1.186 10 0 AAAEMO C[C@H](NN[C@H]1CC[N@@H+](C)C1)C(N)=O 308225532 573022101 /nfs/dbraw/zinc/02/21/01/573022101.db2.gz DPSOMDOQSMKTMX-BQBZGAKWSA-N 1 1 186.259 -1.342 10 0 AAAEMO NC[C@H](O)[C@H]([NH3+])CO 104584394 573037317 /nfs/dbraw/zinc/03/73/17/573037317.db2.gz XZXHZMMPPLVBHM-DMTCNVIQSA-N 1 1 120.152 -2.374 10 0 AAAEMO N[C@H](CO)[C@@H](O)C[NH3+] 104584394 573037322 /nfs/dbraw/zinc/03/73/22/573037322.db2.gz XZXHZMMPPLVBHM-DMTCNVIQSA-N 1 1 120.152 -2.374 10 0 AAAEMO CC(=O)NCC[C@H](N)C[NH3+] 104585186 573037463 /nfs/dbraw/zinc/03/74/63/573037463.db2.gz IACJCSMWDMWGJP-LURJTMIESA-N 1 1 145.206 -1.201 10 0 AAAEMO NC[C@H](O)[C@@H]([NH3+])CO 141831442 573038021 /nfs/dbraw/zinc/03/80/21/573038021.db2.gz XZXHZMMPPLVBHM-IMJSIDKUSA-N 1 1 120.152 -2.374 10 0 AAAEMO N[C@@]1(C[NH3+])C[C@H]1CO 104584493 573038457 /nfs/dbraw/zinc/03/84/57/573038457.db2.gz ILBDAIGNCXJGIT-CRCLSJGQSA-N 1 1 116.164 -1.345 10 0 AAAEMO COC[C@@H]([NH3+])c1nnc(N)n1N 88001932 573039099 /nfs/dbraw/zinc/03/90/99/573039099.db2.gz VAUMGKUCZIPIEE-GSVOUGTGSA-N 1 1 172.192 -1.780 10 0 AAAEMO NC(C[NH3+])(CCO)CCO 104584720 573039147 /nfs/dbraw/zinc/03/91/47/573039147.db2.gz RIAWDUROXDCPAY-UHFFFAOYSA-N 1 1 148.206 -1.593 10 0 AAAEMO N[C@@]1(C[NH3+])C[C@@H]1CO 104584496 573039364 /nfs/dbraw/zinc/03/93/64/573039364.db2.gz ILBDAIGNCXJGIT-RFZPGFLSSA-N 1 1 116.164 -1.345 10 0 AAAEMO COC[C@H]([NH3+])c1nnc(N)n1N 88001931 573040044 /nfs/dbraw/zinc/04/00/44/573040044.db2.gz VAUMGKUCZIPIEE-VKHMYHEASA-N 1 1 172.192 -1.780 10 0 AAAEMO NS(=O)(=O)NC[NH3+] 257933421 573040324 /nfs/dbraw/zinc/04/03/24/573040324.db2.gz KYZJUPZORWYSSX-UHFFFAOYSA-N 1 1 125.153 -2.304 10 0 AAAEMO C[C@H](CN)[NH2+]C(CO)CO 235448697 573040625 /nfs/dbraw/zinc/04/06/25/573040625.db2.gz JMTIPMJCEJJYGA-RXMQYKEDSA-N 1 1 148.206 -1.724 10 0 AAAEMO NC[C@@H](O)[C@@H]([NH3+])CO 141831258 573040958 /nfs/dbraw/zinc/04/09/58/573040958.db2.gz XZXHZMMPPLVBHM-IUYQGCFVSA-N 1 1 120.152 -2.374 10 0 AAAEMO N[C@@H](CO)[C@H](O)C[NH3+] 141831258 573040971 /nfs/dbraw/zinc/04/09/71/573040971.db2.gz XZXHZMMPPLVBHM-IUYQGCFVSA-N 1 1 120.152 -2.374 10 0 AAAEMO NC[C@@H](O)[C@H]([NH3+])CO 104584392 573041157 /nfs/dbraw/zinc/04/11/57/573041157.db2.gz XZXHZMMPPLVBHM-QWWZWVQMSA-N 1 1 120.152 -2.374 10 0 AAAEMO N[C@H](CO)[C@H](O)C[NH3+] 104584392 573041160 /nfs/dbraw/zinc/04/11/60/573041160.db2.gz XZXHZMMPPLVBHM-QWWZWVQMSA-N 1 1 120.152 -2.374 10 0 AAAEMO [NH3+][C@@H](CO)C(=O)OC[C@@H]1CCOC1 49688316 573041266 /nfs/dbraw/zinc/04/12/66/573041266.db2.gz WVJZCJZGZDZQMH-RQJHMYQMSA-N 1 1 189.211 -1.114 10 0 AAAEMO C[C@@H]1CN(S(N)(=O)=O)C[C@@H](C)[NH2+]1 113942994 573043712 /nfs/dbraw/zinc/04/37/12/573043712.db2.gz FKABEPPDGQSNTK-PHDIDXHHSA-N 1 1 193.272 -1.128 10 0 AAAEMO N[C@@H]1[C@@H](O)C[C@H]([NH3+])[C@H]1O 104591606 573043300 /nfs/dbraw/zinc/04/33/00/573043300.db2.gz BPDUYJYRGMKACZ-QMKXCQHVSA-N 1 1 132.163 -2.234 10 0 AAAEMO C[C@H](O)[C@H](N)C(=O)CC[NH3+] 104588781 573043342 /nfs/dbraw/zinc/04/33/42/573043342.db2.gz ARAONZGTCXZUIR-NJGYIYPDSA-N 1 1 146.190 -1.388 10 0 AAAEMO N[C@@H]1COCCOC[C@@H]1[NH3+] 104592005 573043689 /nfs/dbraw/zinc/04/36/89/573043689.db2.gz YOUKISDEYZSEFU-OLQVQODUSA-N 1 1 146.190 -1.312 10 0 AAAEMO [NH3+]C[C@H](O)CNCCO 104588811 573044300 /nfs/dbraw/zinc/04/43/00/573044300.db2.gz GKJMIHAOPXOJJT-YFKPBYRVSA-N 1 1 134.179 -2.112 10 0 AAAEMO CC(=O)NC[C@@H]([NH3+])NO 104588742 573044544 /nfs/dbraw/zinc/04/45/44/573044544.db2.gz PTWVMWYEDFMUHJ-BYPYZUCNSA-N 1 1 133.151 -1.614 10 0 AAAEMO C[C@@H](O)[C@H](N)C(=O)CC[NH3+] 104588785 573045041 /nfs/dbraw/zinc/04/50/41/573045041.db2.gz ARAONZGTCXZUIR-XINAWCOVSA-N 1 1 146.190 -1.388 10 0 AAAEMO N[C@@H]1CO[C@@H](O)[C@H]([NH3+])[C@H]1O 104592027 573045159 /nfs/dbraw/zinc/04/51/59/573045159.db2.gz ACBPRTAKMZSWOH-SQOUGZDYSA-N 1 1 148.162 -2.650 10 0 AAAEMO N[C@@H](C(=O)[O-])[C@@H]([NH3+])CC[NH3+] 104588521 573045332 /nfs/dbraw/zinc/04/53/32/573045332.db2.gz FRMQPELHDIJWBS-IUYQGCFVSA-N 1 1 147.178 -1.926 10 0 AAAEMO N[C@@H](C(=O)[O-])[C@H]([NH3+])CC[NH3+] 104588524 573045659 /nfs/dbraw/zinc/04/56/59/573045659.db2.gz FRMQPELHDIJWBS-QWWZWVQMSA-N 1 1 147.178 -1.926 10 0 AAAEMO [NH3+][C@H](CO)C(=O)OC[C@H]1CCOC1 49688457 573045707 /nfs/dbraw/zinc/04/57/07/573045707.db2.gz WVJZCJZGZDZQMH-NKWVEPMBSA-N 1 1 189.211 -1.114 10 0 AAAEMO C[C@H]1CN(S(N)(=O)=O)C[C@H](C)[NH2+]1 113942997 573045847 /nfs/dbraw/zinc/04/58/47/573045847.db2.gz FKABEPPDGQSNTK-WDSKDSINSA-N 1 1 193.272 -1.128 10 0 AAAEMO C[C@@H]1C[NH2+]CCNS1(=O)=O 257934785 573046294 /nfs/dbraw/zinc/04/62/94/573046294.db2.gz BHHILIYAYAKBCI-RXMQYKEDSA-N 1 1 164.230 -1.103 10 0 AAAEMO [NH3+]C[C@@H](O)CNCCO 104588808 573046463 /nfs/dbraw/zinc/04/64/63/573046463.db2.gz GKJMIHAOPXOJJT-RXMQYKEDSA-N 1 1 134.179 -2.112 10 0 AAAEMO [NH3+][C@@H](CO)C(=O)OC[C@H]1CCOC1 49688317 573046668 /nfs/dbraw/zinc/04/66/68/573046668.db2.gz WVJZCJZGZDZQMH-BQBZGAKWSA-N 1 1 189.211 -1.114 10 0 AAAEMO N[C@H](C(=O)[O-])[C@@H]([NH3+])CC[NH3+] 104588516 573046831 /nfs/dbraw/zinc/04/68/31/573046831.db2.gz FRMQPELHDIJWBS-IMJSIDKUSA-N 1 1 147.178 -1.926 10 0 AAAEMO C[C@H]1C[NH2+]CCNS1(=O)=O 257934787 573046861 /nfs/dbraw/zinc/04/68/61/573046861.db2.gz BHHILIYAYAKBCI-YFKPBYRVSA-N 1 1 164.230 -1.103 10 0 AAAEMO CC(=O)N1C[C@H](N)[C@H]([NH3+])C1 104589249 573047240 /nfs/dbraw/zinc/04/72/40/573047240.db2.gz QHACMPFFKWSAMV-OLQVQODUSA-N 1 1 143.190 -1.497 10 0 AAAEMO N[C@H](C(=O)[O-])[C@H]([NH3+])CC[NH3+] 104588519 573047486 /nfs/dbraw/zinc/04/74/86/573047486.db2.gz FRMQPELHDIJWBS-DMTCNVIQSA-N 1 1 147.178 -1.926 10 0 AAAEMO [NH3+][C@H](CO)C(=O)OC[C@@H]1CCOC1 49688456 573047653 /nfs/dbraw/zinc/04/76/53/573047653.db2.gz WVJZCJZGZDZQMH-RNFRBKRXSA-N 1 1 189.211 -1.114 10 0 AAAEMO CC(=O)NC[C@H]([NH3+])NO 104588746 573048302 /nfs/dbraw/zinc/04/83/02/573048302.db2.gz PTWVMWYEDFMUHJ-SCSAIBSYSA-N 1 1 133.151 -1.614 10 0 AAAEMO [NH3+][C@H]1CN=NC(=S)N1 104592732 573053015 /nfs/dbraw/zinc/05/30/15/573053015.db2.gz QAPAUOHMRMCHON-UWTATZPHSA-N 1 1 130.176 -1.265 10 0 AAAEMO [NH3+]C[C@H]1CNC[C@@H](O)[C@H]1O 104595928 573053231 /nfs/dbraw/zinc/05/32/31/573053231.db2.gz QDMFNNGSAJCAIG-JKUQZMGJSA-N 1 1 146.190 -2.114 10 0 AAAEMO [NH3+][C@@H]1CN=NC(=S)N1 104592729 573054175 /nfs/dbraw/zinc/05/41/75/573054175.db2.gz QAPAUOHMRMCHON-REOHCLBHSA-N 1 1 130.176 -1.265 10 0 AAAEMO NC1=[NH+]N(N)NC=C1 104597336 573055333 /nfs/dbraw/zinc/05/53/33/573055333.db2.gz OFAPSLLQSSHRSQ-UHFFFAOYSA-N 1 1 113.124 -1.534 10 0 AAAEMO NC1=CC(N)=[NH+]N(N)N1 104597230 573055547 /nfs/dbraw/zinc/05/55/47/573055547.db2.gz UXECJAJBAWUAMQ-UHFFFAOYSA-N 1 1 128.139 -2.247 10 0 AAAEMO NC(=O)[C@@H]1C[C@H]([NH3+])[C@H](N)C1 104601459 573056114 /nfs/dbraw/zinc/05/61/14/573056114.db2.gz BXNNSTMLLNBHTH-ZXFHETKHSA-N 1 1 143.190 -1.464 10 0 AAAEMO NC(=O)[C@@H]1C[C@H](N)[C@H]([NH3+])C1 104601459 573056118 /nfs/dbraw/zinc/05/61/18/573056118.db2.gz BXNNSTMLLNBHTH-ZXFHETKHSA-N 1 1 143.190 -1.464 10 0 AAAEMO NCC[NH2+]C[C@H]1COCO1 104598345 573056813 /nfs/dbraw/zinc/05/68/13/573056813.db2.gz IXQNJVQZRZZNKW-LURJTMIESA-N 1 1 146.190 -1.092 10 0 AAAEMO NC(=O)CC[N@@H+]1CCn2cnnc2C1 82462815 573057356 /nfs/dbraw/zinc/05/73/56/573057356.db2.gz ZAJCCJYJRXTFOB-UHFFFAOYSA-N 1 1 195.226 -1.031 10 0 AAAEMO NC(=O)CC[N@H+]1CCn2cnnc2C1 82462815 573057364 /nfs/dbraw/zinc/05/73/64/573057364.db2.gz ZAJCCJYJRXTFOB-UHFFFAOYSA-N 1 1 195.226 -1.031 10 0 AAAEMO C[C@@H](O)C[NH2+]Cc1nc(N)nc(N)n1 308487228 573058468 /nfs/dbraw/zinc/05/84/68/573058468.db2.gz AHLNFMBLNPWBEZ-SCSAIBSYSA-N 1 1 198.230 -1.494 10 0 AAAEMO C[C@H](O)C[NH2+]Cc1nc(N)nc(N)n1 308487226 573058483 /nfs/dbraw/zinc/05/84/83/573058483.db2.gz AHLNFMBLNPWBEZ-BYPYZUCNSA-N 1 1 198.230 -1.494 10 0 AAAEMO CC[C@H]1[NH2+]CCN(CC(N)=O)C1=O 82476981 573059204 /nfs/dbraw/zinc/05/92/04/573059204.db2.gz OMBPRGVRHCIJHL-ZCFIWIBFSA-N 1 1 185.227 -1.318 10 0 AAAEMO COC(=O)[C@H]1CN=C(CC[NH3+])N1 257938699 573060060 /nfs/dbraw/zinc/06/00/60/573060060.db2.gz URMBECNFFYOLJI-RXMQYKEDSA-N 1 1 171.200 -1.122 10 0 AAAEMO CNC(=O)CN1CC[NH2+][C@@H](C)C1=O 82476253 573060068 /nfs/dbraw/zinc/06/00/68/573060068.db2.gz RUVGYRBYXHPIAH-LURJTMIESA-N 1 1 185.227 -1.447 10 0 AAAEMO CC1(C)[NH2+]CCN(CC(N)=O)C1=O 82476361 573060105 /nfs/dbraw/zinc/06/01/05/573060105.db2.gz RGNQDRWEMNCCMR-UHFFFAOYSA-N 1 1 185.227 -1.318 10 0 AAAEMO COC(=O)[C@@H]1CN=C(CC[NH3+])N1 257938700 573060595 /nfs/dbraw/zinc/06/05/95/573060595.db2.gz URMBECNFFYOLJI-YFKPBYRVSA-N 1 1 171.200 -1.122 10 0 AAAEMO CC[C@@H]1[NH2+]CCN(CC(N)=O)C1=O 82476982 573060732 /nfs/dbraw/zinc/06/07/32/573060732.db2.gz OMBPRGVRHCIJHL-LURJTMIESA-N 1 1 185.227 -1.318 10 0 AAAEMO C[C@@H]1C(=O)NCC[N@H+]1CCC(N)=O 82475771 573061749 /nfs/dbraw/zinc/06/17/49/573061749.db2.gz JXUCIWBRBBDCSY-ZCFIWIBFSA-N 1 1 185.227 -1.318 10 0 AAAEMO C[C@@H]1C(=O)NCC[N@@H+]1CCC(N)=O 82475771 573061756 /nfs/dbraw/zinc/06/17/56/573061756.db2.gz JXUCIWBRBBDCSY-ZCFIWIBFSA-N 1 1 185.227 -1.318 10 0 AAAEMO OCC1=C[NH2+]C(CO)=CN1 104606950 573061803 /nfs/dbraw/zinc/06/18/03/573061803.db2.gz LCTFZVPTAVLAGC-UHFFFAOYSA-N 1 1 142.158 -1.153 10 0 AAAEMO C[C@H]1[NH2+]CCN(CCO)C1=O 82476226 573062103 /nfs/dbraw/zinc/06/21/03/573062103.db2.gz PBYOGLYOFDDEFK-ZCFIWIBFSA-N 1 1 158.201 -1.201 10 0 AAAEMO C[C@H]1[NH2+]CCN(CC(=O)N(C)C)C1=O 82476248 573062869 /nfs/dbraw/zinc/06/28/69/573062869.db2.gz OFKTWCFBWDEVBH-SSDOTTSWSA-N 1 1 199.254 -1.105 10 0 AAAEMO C[C@@H]1[NH2+]CCN(CC(=O)N(C)C)C1=O 82476249 573063572 /nfs/dbraw/zinc/06/35/72/573063572.db2.gz OFKTWCFBWDEVBH-ZETCQYMHSA-N 1 1 199.254 -1.105 10 0 AAAEMO C[C@@H]1[NH2+]CCN(CCO)C1=O 82476227 573063638 /nfs/dbraw/zinc/06/36/38/573063638.db2.gz PBYOGLYOFDDEFK-LURJTMIESA-N 1 1 158.201 -1.201 10 0 AAAEMO C[C@H](CN1C[C@H](O)[C@H](O)C1)C(N)=[NH2+] 235450263 573063837 /nfs/dbraw/zinc/06/38/37/573063837.db2.gz WBIPUCSNOZNZBE-QYNIQEEDSA-N 1 1 187.243 -1.404 10 0 AAAEMO C[C@H](CN)[NH2+]CCOCCO 235451653 573064048 /nfs/dbraw/zinc/06/40/48/573064048.db2.gz DNGQZSPIUDGEAH-SSDOTTSWSA-N 1 1 162.233 -1.068 10 0 AAAEMO CNC(=O)CN1CC[NH2+][C@H](C)C1=O 82476252 573064525 /nfs/dbraw/zinc/06/45/25/573064525.db2.gz RUVGYRBYXHPIAH-ZCFIWIBFSA-N 1 1 185.227 -1.447 10 0 AAAEMO C[C@@H]1[NH2+]CCN(CC(N)=O)C1=O 82476237 573064557 /nfs/dbraw/zinc/06/45/57/573064557.db2.gz HWLBMOHUOPRYJB-YFKPBYRVSA-N 1 1 171.200 -1.708 10 0 AAAEMO C[C@@H]1CN(C[C@H](O)C[NH3+])CCN1C 82477728 573064880 /nfs/dbraw/zinc/06/48/80/573064880.db2.gz MBJMTOOJGITTQO-RKDXNWHRSA-N 1 1 187.287 -1.058 10 0 AAAEMO CCNC(=O)CN1CC[NH2+][C@H](C)C1=O 82476244 573064891 /nfs/dbraw/zinc/06/48/91/573064891.db2.gz DUTSWEWYVIXKGN-SSDOTTSWSA-N 1 1 199.254 -1.057 10 0 AAAEMO CN(C)CC(=O)NCCOCC[NH3+] 390824976 573064913 /nfs/dbraw/zinc/06/49/13/573064913.db2.gz SJPVQWKDVNAVOE-UHFFFAOYSA-N 1 1 189.259 -1.361 10 0 AAAEMO CC[C@@H]1[NH2+]CCN(CC(=O)NC)C1=O 82476996 573064930 /nfs/dbraw/zinc/06/49/30/573064930.db2.gz QEVNDBAFMJWUPO-ZETCQYMHSA-N 1 1 199.254 -1.057 10 0 AAAEMO CNC(=O)CN1CC[NH2+]C(C)(C)C1=O 82476368 573065085 /nfs/dbraw/zinc/06/50/85/573065085.db2.gz MRRVCEADLORCDE-UHFFFAOYSA-N 1 1 199.254 -1.057 10 0 AAAEMO C[C@H]1CN(C[C@H](O)C[NH3+])CCN1C 82477729 573065108 /nfs/dbraw/zinc/06/51/08/573065108.db2.gz MBJMTOOJGITTQO-DTWKUNHWSA-N 1 1 187.287 -1.058 10 0 AAAEMO CC[C@H]1[NH2+]CCN(CC(=O)NC)C1=O 82476995 573065664 /nfs/dbraw/zinc/06/56/64/573065664.db2.gz QEVNDBAFMJWUPO-SSDOTTSWSA-N 1 1 199.254 -1.057 10 0 AAAEMO C[C@@H]([NH2+][C@@H]1CO[N-]C1=O)C1C[NH2+]C1 686252495 573066132 /nfs/dbraw/zinc/06/61/32/573066132.db2.gz WOHXQBPMZJXUHL-IYSWYEEDSA-N 1 1 185.227 -1.386 10 0 AAAEMO CCNC(=O)CN1CC[NH2+][C@@H](C)C1=O 82476245 573066153 /nfs/dbraw/zinc/06/61/53/573066153.db2.gz DUTSWEWYVIXKGN-ZETCQYMHSA-N 1 1 199.254 -1.057 10 0 AAAEMO C[C@H]([NH2+][C@@H]1CO[N-]C1=O)C1C[NH2+]C1 686252493 573066311 /nfs/dbraw/zinc/06/63/11/573066311.db2.gz WOHXQBPMZJXUHL-CAHLUQPWSA-N 1 1 185.227 -1.386 10 0 AAAEMO C[C@H]([NH2+][C@H]1CO[N-]C1=O)C1C[NH2+]C1 686252494 573067028 /nfs/dbraw/zinc/06/70/28/573067028.db2.gz WOHXQBPMZJXUHL-FSPLSTOPSA-N 1 1 185.227 -1.386 10 0 AAAEMO C[C@@H]([NH2+][C@H]1CO[N-]C1=O)C1C[NH2+]C1 686252496 573067323 /nfs/dbraw/zinc/06/73/23/573067323.db2.gz WOHXQBPMZJXUHL-VDTYLAMSSA-N 1 1 185.227 -1.386 10 0 AAAEMO C[C@@H]([NH2+]C1COC1)C(N)=O 82488056 573068274 /nfs/dbraw/zinc/06/82/74/573068274.db2.gz PUCONYSFTYIRDU-SCSAIBSYSA-N 1 1 144.174 -1.151 10 0 AAAEMO C[C@H]([NH2+]C1COC1)C(N)=O 82488054 573071224 /nfs/dbraw/zinc/07/12/24/573071224.db2.gz PUCONYSFTYIRDU-BYPYZUCNSA-N 1 1 144.174 -1.151 10 0 AAAEMO C[C@H](C[NH3+])CN1C[C@H](O)[C@H](O)C1 235455502 573073226 /nfs/dbraw/zinc/07/32/26/573073226.db2.gz DJFPDAYDVVUDMS-PRJMDXOYSA-N 1 1 174.244 -1.381 10 0 AAAEMO NC(=O)C[NH2+]C1COC1 82487921 573074278 /nfs/dbraw/zinc/07/42/78/573074278.db2.gz HOWBFEVVTVQSLB-UHFFFAOYSA-N 1 1 130.147 -1.540 10 0 AAAEMO C[C@H](C[NH3+])CN1C[C@H](O)[C@@H](O)C1 235455492 573075991 /nfs/dbraw/zinc/07/59/91/573075991.db2.gz DJFPDAYDVVUDMS-CSMHCCOUSA-N 1 1 174.244 -1.381 10 0 AAAEMO O[C@@H]1C[NH2+]C[C@@H](O)O1 104618259 573076533 /nfs/dbraw/zinc/07/65/33/573076533.db2.gz PSMBBYGCFKPJGL-IMJSIDKUSA-N 1 1 119.120 -1.757 10 0 AAAEMO CN[C@@H](CO)[C@H](O)C[NH2+]C 104617302 573077151 /nfs/dbraw/zinc/07/71/51/573077151.db2.gz CGBQRYFNSZYEBD-NTSWFWBYSA-N 1 1 148.206 -1.853 10 0 AAAEMO CN[C@@H](CO)[C@@H](O)C[NH2+]C 104617298 573077589 /nfs/dbraw/zinc/07/75/89/573077589.db2.gz CGBQRYFNSZYEBD-WDSKDSINSA-N 1 1 148.206 -1.853 10 0 AAAEMO C[NH2+]C[C@H]([NH2+]C)C(=O)[O-] 104619180 573077610 /nfs/dbraw/zinc/07/76/10/573077610.db2.gz AWNBKWIVRUZDKR-BYPYZUCNSA-N 1 1 132.163 -1.122 10 0 AAAEMO O[C@H]1C[NH2+]C[C@H](O)O1 104618261 573078245 /nfs/dbraw/zinc/07/82/45/573078245.db2.gz PSMBBYGCFKPJGL-QWWZWVQMSA-N 1 1 119.120 -1.757 10 0 AAAEMO C[C@H](CN)[NH2+][C@@H]1CCC(=O)NC1=O 235460000 573078304 /nfs/dbraw/zinc/07/83/04/573078304.db2.gz JEWVDADIADTNFA-PHDIDXHHSA-N 1 1 185.227 -1.272 10 0 AAAEMO [NH3+][C@H]1C[C@H]1NC(=O)c1ncn[nH]1 82504785 573078355 /nfs/dbraw/zinc/07/83/55/573078355.db2.gz RVEFTGWRBZEJOC-IUYQGCFVSA-N 1 1 167.172 -1.366 10 0 AAAEMO [NH3+][C@H]1C[C@H]1NC(=O)c1nc[nH]n1 82504785 573078359 /nfs/dbraw/zinc/07/83/59/573078359.db2.gz RVEFTGWRBZEJOC-IUYQGCFVSA-N 1 1 167.172 -1.366 10 0 AAAEMO [NH3+][C@@H]1C[C@@H]1NC(=O)c1nc[nH]n1 82504790 573078595 /nfs/dbraw/zinc/07/85/95/573078595.db2.gz RVEFTGWRBZEJOC-DMTCNVIQSA-N 1 1 167.172 -1.366 10 0 AAAEMO [NH3+][C@@H]1C[C@@H]1NC(=O)c1ncn[nH]1 82504790 573078590 /nfs/dbraw/zinc/07/85/90/573078590.db2.gz RVEFTGWRBZEJOC-DMTCNVIQSA-N 1 1 167.172 -1.366 10 0 AAAEMO [NH3+][C@@H]1C[C@H]1NC(=O)c1ncn[nH]1 82504788 573078717 /nfs/dbraw/zinc/07/87/17/573078717.db2.gz RVEFTGWRBZEJOC-QWWZWVQMSA-N 1 1 167.172 -1.366 10 0 AAAEMO [NH3+][C@@H]1C[C@H]1NC(=O)c1nc[nH]n1 82504788 573078722 /nfs/dbraw/zinc/07/87/22/573078722.db2.gz RVEFTGWRBZEJOC-QWWZWVQMSA-N 1 1 167.172 -1.366 10 0 AAAEMO [NH3+][C@H]1C[C@@H]1NC(=O)c1ncn[nH]1 82504787 573078844 /nfs/dbraw/zinc/07/88/44/573078844.db2.gz RVEFTGWRBZEJOC-IMJSIDKUSA-N 1 1 167.172 -1.366 10 0 AAAEMO [NH3+][C@H]1C[C@@H]1NC(=O)c1nc[nH]n1 82504787 573078868 /nfs/dbraw/zinc/07/88/68/573078868.db2.gz RVEFTGWRBZEJOC-IMJSIDKUSA-N 1 1 167.172 -1.366 10 0 AAAEMO CN[C@H](CO)[C@H](O)C[NH2+]C 104617295 573079076 /nfs/dbraw/zinc/07/90/76/573079076.db2.gz CGBQRYFNSZYEBD-PHDIDXHHSA-N 1 1 148.206 -1.853 10 0 AAAEMO CN[C@H](CO)[C@@H](O)C[NH2+]C 104617292 573079860 /nfs/dbraw/zinc/07/98/60/573079860.db2.gz CGBQRYFNSZYEBD-RITPCOANSA-N 1 1 148.206 -1.853 10 0 AAAEMO CNC(=O)[C@H](C)[NH+](CCO)CCO 49753770 573080275 /nfs/dbraw/zinc/08/02/75/573080275.db2.gz NMWRWRVSTLVBOH-ZETCQYMHSA-N 1 1 190.243 -1.593 10 0 AAAEMO O[C@@H]1C[NH2+]C[C@H](O)O1 104618256 573080462 /nfs/dbraw/zinc/08/04/62/573080462.db2.gz PSMBBYGCFKPJGL-ZXZARUISSA-N 1 1 119.120 -1.757 10 0 AAAEMO C[C@H](C(N)=O)[NH+](CCO)CCO 49753615 573081764 /nfs/dbraw/zinc/08/17/64/573081764.db2.gz DIPAVANWDLNNED-ZCFIWIBFSA-N 1 1 176.216 -1.853 10 0 AAAEMO CN(C)CC[NH+](CCO)CCO 49753154 573081811 /nfs/dbraw/zinc/08/18/11/573081811.db2.gz KOTHTSHIGYKYDO-UHFFFAOYSA-N 1 1 176.260 -1.165 10 0 AAAEMO CNC(=O)[C@@H](C)[NH+](CCO)CCO 49753772 573083204 /nfs/dbraw/zinc/08/32/04/573083204.db2.gz NMWRWRVSTLVBOH-SSDOTTSWSA-N 1 1 190.243 -1.593 10 0 AAAEMO C[C@@H]1CN([C@@H]2C[NH2+]C[C@@H]2O)CCN1C 82524570 573084847 /nfs/dbraw/zinc/08/48/47/573084847.db2.gz CIJHQKVUXZWONK-BBBLOLIVSA-N 1 1 199.298 -1.045 10 0 AAAEMO CCN1CCN([C@H]2C[NH2+]C[C@H]2O)CC1 82524079 573085750 /nfs/dbraw/zinc/08/57/50/573085750.db2.gz ZJBIJKOPSFUZLW-VHSXEESVSA-N 1 1 199.298 -1.043 10 0 AAAEMO CCN1CCN([C@H]2C[NH2+]C[C@@H]2O)CC1 82524077 573085837 /nfs/dbraw/zinc/08/58/37/573085837.db2.gz ZJBIJKOPSFUZLW-UWVGGRQHSA-N 1 1 199.298 -1.043 10 0 AAAEMO C[C@H]([NH3+])NS(N)(=O)=O 257942547 573088517 /nfs/dbraw/zinc/08/85/17/573088517.db2.gz LSLYRXIBQDWIBU-UWTATZPHSA-N 1 1 139.180 -1.916 10 0 AAAEMO OC1CNC[NH2+]C1 104624660 573089237 /nfs/dbraw/zinc/08/92/37/573089237.db2.gz ROYZEMODCVMWJX-UHFFFAOYSA-N 1 1 102.137 -1.502 10 0 in-vitro AAAEMO O[C@H]1CN[C@H](O)C[NH2+]1 104624731 573089874 /nfs/dbraw/zinc/08/98/74/573089874.db2.gz QDTPLIVIAKRORT-ZXZARUISSA-N 1 1 118.136 -2.184 10 0 AAAEMO CNC(=O)C[C@H](C[NH3+])NC 85623964 573091469 /nfs/dbraw/zinc/09/14/69/573091469.db2.gz PHPIXKWGQZLVTN-RXMQYKEDSA-N 1 1 145.206 -1.331 10 0 AAAEMO [NH3+][C@H](CO)CCN1CC[C@@H](O)C1 215062896 573091761 /nfs/dbraw/zinc/09/17/61/573091761.db2.gz ULZCMQMJMYOKGO-JGVFFNPUSA-N 1 1 174.244 -1.237 10 0 AAAEMO CN(C)C(=O)C[C@H]([NH3+])C(N)=O 85627682 573091892 /nfs/dbraw/zinc/09/18/92/573091892.db2.gz SVJLHVFQJJKBJR-BYPYZUCNSA-N 1 1 159.189 -1.723 10 0 AAAEMO CNC(=O)C[C@H]([NH3+])C(N)=O 85624503 573091984 /nfs/dbraw/zinc/09/19/84/573091984.db2.gz LGOBGVOHOLQSMK-VKHMYHEASA-N 1 1 145.162 -2.065 10 0 AAAEMO CN(C)C(=O)C[C@@H]([NH3+])C(N)=O 85627684 573092175 /nfs/dbraw/zinc/09/21/75/573092175.db2.gz SVJLHVFQJJKBJR-SCSAIBSYSA-N 1 1 159.189 -1.723 10 0 AAAEMO [NH3+][C@H](CO)CCN1CC[C@H](O)C1 215062936 573094426 /nfs/dbraw/zinc/09/44/26/573094426.db2.gz ULZCMQMJMYOKGO-YUMQZZPRSA-N 1 1 174.244 -1.237 10 0 AAAEMO CCNC(=O)C[C@@H]([NH3+])C(N)=O 85625257 573095496 /nfs/dbraw/zinc/09/54/96/573095496.db2.gz OOTOIDJGBMHEOB-SCSAIBSYSA-N 1 1 159.189 -1.675 10 0 AAAEMO CCNC(=O)C[C@H]([NH3+])C(N)=O 85625253 573095904 /nfs/dbraw/zinc/09/59/04/573095904.db2.gz OOTOIDJGBMHEOB-BYPYZUCNSA-N 1 1 159.189 -1.675 10 0 AAAEMO C[NH2+]C(C(N)=O)C(N)=O 104632845 573098205 /nfs/dbraw/zinc/09/82/05/573098205.db2.gz YRACUQDBECHCDH-UHFFFAOYSA-N 1 1 131.135 -2.455 10 0 AAAEMO C[C@H]1C(=O)NC(=O)[C@]1(C)[NH3+] 104634953 573098419 /nfs/dbraw/zinc/09/84/19/573098419.db2.gz JVLZFWHBFMYELA-BBIVZNJYSA-N 1 1 142.158 -1.004 10 0 AAAEMO C[C@H]1C(=O)NC(=O)[C@@]1(C)[NH3+] 104634943 573099049 /nfs/dbraw/zinc/09/90/49/573099049.db2.gz JVLZFWHBFMYELA-DZSWIPIPSA-N 1 1 142.158 -1.004 10 0 AAAEMO N[C@@H]1C=C[C@H]([NH3+])N1 104635795 573099720 /nfs/dbraw/zinc/09/97/20/573099720.db2.gz OFJJPDJWAKXNFA-ZXZARUISSA-N 1 1 99.137 -1.285 10 0 AAAEMO NC(N)=[NH+]OCCO 104635519 573101115 /nfs/dbraw/zinc/10/11/15/573101115.db2.gz PYGGRDOAXYJYHK-UHFFFAOYSA-N 1 1 119.124 -1.607 10 0 AAAEMO C[C@@H]1C(=O)NC(=O)[C@]1(C)[NH3+] 104634949 573101201 /nfs/dbraw/zinc/10/12/01/573101201.db2.gz JVLZFWHBFMYELA-AWFVSMACSA-N 1 1 142.158 -1.004 10 0 AAAEMO C[C@@H]1C(=O)NC(=O)[C@@]1(C)[NH3+] 104634939 573101547 /nfs/dbraw/zinc/10/15/47/573101547.db2.gz JVLZFWHBFMYELA-CVYQJGLWSA-N 1 1 142.158 -1.004 10 0 AAAEMO C[C@@H](CN)NC(N)=[NH2+] 104638431 573101920 /nfs/dbraw/zinc/10/19/20/573101920.db2.gz UJBYJDDYOVEIGI-VKHMYHEASA-N 1 1 116.168 -1.183 10 0 AAAEMO NC1=[NH+]N[C@H](N)[C@H]1N 104638089 573102325 /nfs/dbraw/zinc/10/23/25/573102325.db2.gz FWKJLMMCGKLFBB-NCGGTJAESA-N 1 1 115.140 -2.526 10 0 AAAEMO NC1=[NH+]N[C@@H](N)[C@H]1N 104638084 573102509 /nfs/dbraw/zinc/10/25/09/573102509.db2.gz FWKJLMMCGKLFBB-JCYAYHJZSA-N 1 1 115.140 -2.526 10 0 AAAEMO NC1=[NH+]N[C@H](N)[C@@H]1N 104638092 573102608 /nfs/dbraw/zinc/10/26/08/573102608.db2.gz FWKJLMMCGKLFBB-LWMBPPNESA-N 1 1 115.140 -2.526 10 0 AAAEMO NCC(=O)C=C(O)C[NH3+] 104639852 573104020 /nfs/dbraw/zinc/10/40/20/573104020.db2.gz TZVHUIHSGSRFHM-UHFFFAOYSA-N 1 1 130.147 -1.568 10 0 AAAEMO N[C@H]1[C@H](O)[C@@H]([NH3+])CC[C@H]1O 104637244 573104445 /nfs/dbraw/zinc/10/44/45/573104445.db2.gz JTYOAYBZSGVACH-SLPGGIOYSA-N 1 1 146.190 -1.843 10 0 AAAEMO C[C@@H](C[NH3+])NC(=O)c1ncn[nH]1 82577726 573107142 /nfs/dbraw/zinc/10/71/42/573107142.db2.gz SBWFYSQKRHTURO-BYPYZUCNSA-N 1 1 169.188 -1.118 10 0 AAAEMO C[C@@H](C[NH3+])NC(=O)c1nc[nH]n1 82577726 573107147 /nfs/dbraw/zinc/10/71/47/573107147.db2.gz SBWFYSQKRHTURO-BYPYZUCNSA-N 1 1 169.188 -1.118 10 0 AAAEMO C[C@H](CN)[NH2+][C@H]1CCC(=O)NC1=O 235463131 573108132 /nfs/dbraw/zinc/10/81/32/573108132.db2.gz JEWVDADIADTNFA-RITPCOANSA-N 1 1 185.227 -1.272 10 0 AAAEMO C[NH+]1CCN([C@@H](C[NH3+])C(=O)[O-])CC1 77273725 573108420 /nfs/dbraw/zinc/10/84/20/573108420.db2.gz ZFBKAFRGIHRDMR-ZETCQYMHSA-N 1 1 187.243 -1.354 10 0 AAAEMO NC(=O)[C@H]([NH3+])CF 104642813 573108884 /nfs/dbraw/zinc/10/88/84/573108884.db2.gz PUSUVLDDBZGJAG-UWTATZPHSA-N 1 1 106.100 -1.232 10 0 AAAEMO C[NH+]1CCN([C@H](C[NH3+])C(=O)[O-])CC1 77273731 573110629 /nfs/dbraw/zinc/11/06/29/573110629.db2.gz ZFBKAFRGIHRDMR-SSDOTTSWSA-N 1 1 187.243 -1.354 10 0 AAAEMO NC(=O)[C@@H]([NH3+])CF 104642810 573111857 /nfs/dbraw/zinc/11/18/57/573111857.db2.gz PUSUVLDDBZGJAG-REOHCLBHSA-N 1 1 106.100 -1.232 10 0 AAAEMO CC(=O)NC[NH2+]CNC(C)=O 141972236 573111989 /nfs/dbraw/zinc/11/19/89/573111989.db2.gz IWEGPIDWRVBFSW-UHFFFAOYSA-N 1 1 159.189 -1.237 10 0 AAAEMO C[C@@H]([NH3+])C(=O)OCCO 104640863 573112238 /nfs/dbraw/zinc/11/22/38/573112238.db2.gz LLAZLZZZFXWUOA-SCSAIBSYSA-N 1 1 133.147 -1.131 10 0 AAAEMO N[C@@H]1C[NH2+][C@H](CO)C[C@@H]1O 104646187 573113165 /nfs/dbraw/zinc/11/31/65/573113165.db2.gz UFVFQDLZEGVVJV-JKUQZMGJSA-N 1 1 146.190 -1.971 10 0 AAAEMO [NH3+][C@@H]1C(=O)OC[C@@H]1CO 104647381 573113508 /nfs/dbraw/zinc/11/35/08/573113508.db2.gz HLELTZZXZVNOGS-IMJSIDKUSA-N 1 1 131.131 -1.521 10 0 AAAEMO C[C@H](CN)[NH2+][C@H](C)C(N)=O 235461142 573113965 /nfs/dbraw/zinc/11/39/65/573113965.db2.gz IAPXLBSSXQQZNN-RFZPGFLSSA-N 1 1 145.206 -1.203 10 0 AAAEMO [NH3+][C@@H]1C(=O)OC[C@H]1CO 104647387 573115524 /nfs/dbraw/zinc/11/55/24/573115524.db2.gz HLELTZZXZVNOGS-DMTCNVIQSA-N 1 1 131.131 -1.521 10 0 AAAEMO NC(=O)[C@@H]([NH3+])[C@@H](O)C(N)=O 104647149 573115602 /nfs/dbraw/zinc/11/56/02/573115602.db2.gz QWDNDSCSHXTTPP-NHYDCYSISA-N 1 1 147.134 -3.355 10 0 AAAEMO NC1=C(N)C([NH3+])C(N)=C1N 104645582 573116588 /nfs/dbraw/zinc/11/65/88/573116588.db2.gz JNBCHYNVIUXTPZ-UHFFFAOYSA-N 1 1 141.178 -2.415 10 0 AAAEMO [NH3+][C@H]1C(=O)OC[C@@H]1CO 104647390 573117331 /nfs/dbraw/zinc/11/73/31/573117331.db2.gz HLELTZZXZVNOGS-IUYQGCFVSA-N 1 1 131.131 -1.521 10 0 AAAEMO N=C([S-]=O)C(N)=O 104648866 573118140 /nfs/dbraw/zinc/11/81/40/573118140.db2.gz DXXFNKXMHORUBH-UHFFFAOYSA-N 1 1 120.133 -2.227 10 0 AAAEMO N[C@@H]1NCC[C@@H]([NH3+])C1=O 104651218 573118312 /nfs/dbraw/zinc/11/83/12/573118312.db2.gz MHVZFUHWGOLTAK-NQXXGFSBSA-N 1 1 129.163 -1.839 10 0 AAAEMO CNC(=O)C(=N)[S-]=O 104648869 573121053 /nfs/dbraw/zinc/12/10/53/573121053.db2.gz XXICJPWUEPTRDZ-UHFFFAOYSA-N 1 1 134.160 -1.966 10 0 AAAEMO N[C@H]1NCC[C@@H]([NH3+])C1=O 104651216 573122211 /nfs/dbraw/zinc/12/22/11/573122211.db2.gz MHVZFUHWGOLTAK-WUJLRWPWSA-N 1 1 129.163 -1.839 10 0 AAAEMO NC1=NC[C@H](C[NH3+])O1 104650332 573122706 /nfs/dbraw/zinc/12/27/06/573122706.db2.gz FHGIAVDKFAKMKM-VKHMYHEASA-N 1 1 115.136 -1.341 10 0 AAAEMO CNC(=O)COCC[N@@H+](C)CCO 308268598 573123359 /nfs/dbraw/zinc/12/33/59/573123359.db2.gz QUGUCKNOEZDRJX-UHFFFAOYSA-N 1 1 190.243 -1.327 10 0 AAAEMO CN1C=CN[C@@H](N)[C@@H]1[NH3+] 104652098 573123728 /nfs/dbraw/zinc/12/37/28/573123728.db2.gz OAQQZDCFPKNHBY-RFZPGFLSSA-N 1 1 128.179 -1.438 10 0 AAAEMO CN1C=CN[C@H](N)[C@@H]1[NH3+] 104652095 573123864 /nfs/dbraw/zinc/12/38/64/573123864.db2.gz OAQQZDCFPKNHBY-CRCLSJGQSA-N 1 1 128.179 -1.438 10 0 AAAEMO [NH3+]CC(=O)[C@H](O)[C@H](O)CO 104653904 573124271 /nfs/dbraw/zinc/12/42/71/573124271.db2.gz ZGPHAZHLWWSPMV-UHNVWZDZSA-N 1 1 149.146 -2.772 10 0 AAAEMO O=S1(=O)CC[NH2+]C[C@H](CO)N1 257950362 573125192 /nfs/dbraw/zinc/12/51/92/573125192.db2.gz FREMSJMOPPBPTI-RXMQYKEDSA-N 1 1 180.229 -2.130 10 0 AAAEMO NC(=[NH2+])[N-]C(=O)NCCO 104652340 573125953 /nfs/dbraw/zinc/12/59/53/573125953.db2.gz IGMMSDYPIOKFHK-UHFFFAOYSA-N 1 1 146.150 -1.829 10 0 AAAEMO CN1C=C[C@@H]([NH3+])N[C@@H]1O 104652144 573126796 /nfs/dbraw/zinc/12/67/96/573126796.db2.gz MFKMOUILCIHVHH-WHFBIAKZSA-N 1 1 129.163 -1.404 10 0 AAAEMO NC(=[NH2+])NC(=O)CF 104652346 573128274 /nfs/dbraw/zinc/12/82/74/573128274.db2.gz CTLMQKFYALBMIY-UHFFFAOYSA-N 1 1 119.099 -1.034 10 0 AAAEMO N[C@H]1C[C@@H](O)[C@H](O)C[C@H]1[NH3+] 104654422 573126858 /nfs/dbraw/zinc/12/68/58/573126858.db2.gz UFNHMBBPHBJIPG-JGWLITMVSA-N 1 1 146.190 -1.843 10 0 AAAEMO CC[NH2+][C@@H]1CN=C(NC(N)=O)NC1=O 142093455 573127143 /nfs/dbraw/zinc/12/71/43/573127143.db2.gz GFZWYJYFJLYYTE-SCSAIBSYSA-N 1 1 199.214 -1.881 10 0 AAAEMO N[C@@H]1COCOC[C@@H]1[NH3+] 104654842 573127459 /nfs/dbraw/zinc/12/74/59/573127459.db2.gz ZMJUMLVOOIXJFS-SYDPRGILSA-N 1 1 132.163 -1.355 10 0 AAAEMO C[C@H]1OC(=O)[C@H]([NH3+])[C@@H]1O 104654119 573127553 /nfs/dbraw/zinc/12/75/53/573127553.db2.gz VKMDBTAHGSBCND-BXXZVTAOSA-N 1 1 131.131 -1.380 10 0 AAAEMO C[C@H]1OC(=O)[C@@H]([NH3+])[C@@H]1O 104654117 573127681 /nfs/dbraw/zinc/12/76/81/573127681.db2.gz VKMDBTAHGSBCND-FLRLBIABSA-N 1 1 131.131 -1.380 10 0 AAAEMO [NH3+][C@H]1C(=O)N2CCCO[C@H]12 104654125 573129029 /nfs/dbraw/zinc/12/90/29/573129029.db2.gz KABDTURVOQWTKL-UJURSFKZSA-N 1 1 142.158 -1.098 10 0 AAAEMO C[C@@H](N)CNC(N)=[NH2+] 104655458 573129954 /nfs/dbraw/zinc/12/99/54/573129954.db2.gz XQMUCURBYXDFHX-GSVOUGTGSA-N 1 1 116.168 -1.183 10 0 AAAEMO [NH2+]=C1C=CN[C@H](O)N1 104657043 573131244 /nfs/dbraw/zinc/13/12/44/573131244.db2.gz FLFNOYUPJVVVBX-BYPYZUCNSA-N 1 1 113.120 -1.264 10 0 AAAEMO O=S1(=O)CC[NH2+]C[C@@H](CO)N1 257950366 573130392 /nfs/dbraw/zinc/13/03/92/573130392.db2.gz FREMSJMOPPBPTI-YFKPBYRVSA-N 1 1 180.229 -2.130 10 0 AAAEMO NC[C@H](O)C[NH2+]CCCO 104657519 573130712 /nfs/dbraw/zinc/13/07/12/573130712.db2.gz IKAIOOGFRLUZST-LURJTMIESA-N 1 1 148.206 -1.722 10 0 AAAEMO [NH3+]C[C@H](O)CNCCCO 104657519 573130718 /nfs/dbraw/zinc/13/07/18/573130718.db2.gz IKAIOOGFRLUZST-LURJTMIESA-N 1 1 148.206 -1.722 10 0 AAAEMO NC[C@@H](O)C[NH2+]CCCO 104657515 573130872 /nfs/dbraw/zinc/13/08/72/573130872.db2.gz IKAIOOGFRLUZST-ZCFIWIBFSA-N 1 1 148.206 -1.722 10 0 AAAEMO [NH3+]C[C@@H](O)CNCCCO 104657515 573130874 /nfs/dbraw/zinc/13/08/74/573130874.db2.gz IKAIOOGFRLUZST-ZCFIWIBFSA-N 1 1 148.206 -1.722 10 0 AAAEMO [NH2+]=C1C=CN[C@@H](O)N1 104657039 573131536 /nfs/dbraw/zinc/13/15/36/573131536.db2.gz FLFNOYUPJVVVBX-SCSAIBSYSA-N 1 1 113.120 -1.264 10 0 AAAEMO COC(=O)[C@H](O)C[N@@H+](C)C[C@H](C)O 308278289 573133242 /nfs/dbraw/zinc/13/32/42/573133242.db2.gz WRYGHGNYUDBQSJ-NKWVEPMBSA-N 1 1 191.227 -1.167 10 0 AAAEMO COC(=O)[C@H](O)C[N@@H+](C)C[C@@H](C)O 308278291 573133474 /nfs/dbraw/zinc/13/34/74/573133474.db2.gz WRYGHGNYUDBQSJ-RNFRBKRXSA-N 1 1 191.227 -1.167 10 0 AAAEMO CN(C)C(=O)C(=N)[S-]=O 104655561 573133594 /nfs/dbraw/zinc/13/35/94/573133594.db2.gz OMTFJRVFDAIFLG-UHFFFAOYSA-N 1 1 148.187 -1.624 10 0 AAAEMO C[C@H](N)CNC(N)=[NH2+] 104655452 573133820 /nfs/dbraw/zinc/13/38/20/573133820.db2.gz XQMUCURBYXDFHX-VKHMYHEASA-N 1 1 116.168 -1.183 10 0 AAAEMO CC(=O)NCC[N@H+](C)CCC(N)=O 308277769 573134573 /nfs/dbraw/zinc/13/45/73/573134573.db2.gz WLJQVFIWHQVFIP-UHFFFAOYSA-N 1 1 187.243 -1.070 10 0 AAAEMO NC(=O)C[NH2+]Cc1cc(=O)c(O)co1 308507568 573138482 /nfs/dbraw/zinc/13/84/82/573138482.db2.gz GNEGQEXJFNVMLI-UHFFFAOYSA-N 1 1 198.178 -1.080 10 0 AAAEMO C[C@H](CC(N)=[NH2+])N1C[C@H](O)[C@H](O)C1 235492873 573141573 /nfs/dbraw/zinc/14/15/73/573141573.db2.gz JZGSWMIAFOOYKI-QYNIQEEDSA-N 1 1 187.243 -1.262 10 0 AAAEMO N[C@@H](CO)CNC1=[NH+]CCOC1 215075572 573142078 /nfs/dbraw/zinc/14/20/78/573142078.db2.gz OXJYCJSDWAZRJW-ZCFIWIBFSA-N 1 1 173.216 -1.676 10 0 AAAEMO N[C@H](CO)CNC1=[NH+]CCOC1 215075520 573142750 /nfs/dbraw/zinc/14/27/50/573142750.db2.gz OXJYCJSDWAZRJW-LURJTMIESA-N 1 1 173.216 -1.676 10 0 AAAEMO CC[C@@H]1C(=O)NC[C@@H]2C[NH2+]CC(=O)N21 258539142 573147277 /nfs/dbraw/zinc/14/72/77/573147277.db2.gz GWFYDYQPXLRAKK-NKWVEPMBSA-N 1 1 197.238 -1.305 10 0 AAAEMO CC[C@H]1C(=O)NC[C@@H]2C[NH2+]CC(=O)N12 258539135 573149823 /nfs/dbraw/zinc/14/98/23/573149823.db2.gz GWFYDYQPXLRAKK-BQBZGAKWSA-N 1 1 197.238 -1.305 10 0 AAAEMO C[NH2+][C@@H](CC(N)=O)c1cnn(C)n1 308288326 573151734 /nfs/dbraw/zinc/15/17/34/573151734.db2.gz AZNOTOGRNWYDFW-YFKPBYRVSA-N 1 1 183.215 -1.049 10 0 AAAEMO NC(=O)[C@@H]1COC[NH2+]1 115051880 573156675 /nfs/dbraw/zinc/15/66/75/573156675.db2.gz NHVPLRDQFMVRPO-VKHMYHEASA-N 1 1 116.120 -1.582 10 0 AAAEMO CN(C)CC[NH2+]CC[C@H]([NH3+])C(=O)[O-] 258559862 573159239 /nfs/dbraw/zinc/15/92/39/573159239.db2.gz BPDNMWDVIAHLOK-ZETCQYMHSA-N 1 1 189.259 -1.060 10 0 AAAEMO CN(C)CC[NH2+]CC[C@@H]([NH3+])C(=O)[O-] 258559860 573160269 /nfs/dbraw/zinc/16/02/69/573160269.db2.gz BPDNMWDVIAHLOK-SSDOTTSWSA-N 1 1 189.259 -1.060 10 0 AAAEMO [NH3+][C@H](c1ccco1)[C@H](O)[C@@H](O)CO 238624595 573161152 /nfs/dbraw/zinc/16/11/52/573161152.db2.gz QMWWRKMHBQOXGJ-UIISKDMLSA-N 1 1 187.195 -1.007 10 0 AAAEMO NC(=O)NC(=O)CCNCCC[NH3+] 308507497 573162457 /nfs/dbraw/zinc/16/24/57/573162457.db2.gz JIYKLKDQFMEFTK-UHFFFAOYSA-N 1 1 188.231 -1.490 10 0 AAAEMO CN1CC[N@H+](CCCO)C[C@@H](N)C1 238297347 573163304 /nfs/dbraw/zinc/16/33/04/573163304.db2.gz PDMGSOABZMRVCJ-VIFPVBQESA-N 1 1 187.287 -1.057 10 0 AAAEMO CN1CC[N@@H+](CCCO)C[C@@H](N)C1 238297347 573163307 /nfs/dbraw/zinc/16/33/07/573163307.db2.gz PDMGSOABZMRVCJ-VIFPVBQESA-N 1 1 187.287 -1.057 10 0 AAAEMO N[C@@H](CO)[C@@H]1CC[NH2+]C1 257961075 573181572 /nfs/dbraw/zinc/18/15/72/573181572.db2.gz BGTICUTYPNIVPF-RITPCOANSA-N 1 1 130.191 -1.085 10 0 AAAEMO C[N@H+]1CC[C@@H](O)[C@@H](C(N)=O)C1 238306632 573182142 /nfs/dbraw/zinc/18/21/42/573182142.db2.gz YIHBPEAANKHCAV-NTSWFWBYSA-N 1 1 158.201 -1.216 10 0 AAAEMO CN1CCN(CC[NH3+])C[C@@H]1CO 74309481 573185142 /nfs/dbraw/zinc/18/51/42/573185142.db2.gz UFNQGDFPAWPPKG-MRVPVSSYSA-N 1 1 173.260 -1.447 10 0 AAAEMO C[C@H]1C(=O)NC[C@H]2C[NH2+]CC(=O)N21 258572526 573188536 /nfs/dbraw/zinc/18/85/36/573188536.db2.gz KDVZMIAQZVAXGX-NTSWFWBYSA-N 1 1 183.211 -1.695 10 0 AAAEMO NC1=CC[NH2+]CN1 115405196 573189560 /nfs/dbraw/zinc/18/95/60/573189560.db2.gz GVUIGEXMEDNHNT-UHFFFAOYSA-N 1 1 99.137 -1.063 10 0 AAAEMO C[C@@H]1C(=O)NC[C@@H]2C[NH2+]CC(=O)N21 258572531 573189685 /nfs/dbraw/zinc/18/96/85/573189685.db2.gz KDVZMIAQZVAXGX-RITPCOANSA-N 1 1 183.211 -1.695 10 0 AAAEMO CNC[C@@H]([NH2+]C)[C@@H](O)CO 104690997 573190520 /nfs/dbraw/zinc/19/05/20/573190520.db2.gz FOGLDJFYCXFBBI-RITPCOANSA-N 1 1 148.206 -1.853 10 0 AAAEMO C[NH+](C)CCCNC(=O)[C@@H](N)CO 238300716 573190638 /nfs/dbraw/zinc/19/06/38/573190638.db2.gz KRNWIXPARMJTEQ-ZETCQYMHSA-N 1 1 189.259 -1.626 10 0 AAAEMO CN1CC[N@H+](CCC(N)=O)CC1=O 82775047 573190670 /nfs/dbraw/zinc/19/06/70/573190670.db2.gz NOJVWZDIQWBQBG-UHFFFAOYSA-N 1 1 185.227 -1.364 10 0 AAAEMO CN1CC[N@@H+](CCC(N)=O)CC1=O 82775047 573190677 /nfs/dbraw/zinc/19/06/77/573190677.db2.gz NOJVWZDIQWBQBG-UHFFFAOYSA-N 1 1 185.227 -1.364 10 0 AAAEMO C[C@@H]1C(=O)NC[C@H]2C[NH2+]CC(=O)N21 258572529 573191127 /nfs/dbraw/zinc/19/11/27/573191127.db2.gz KDVZMIAQZVAXGX-PHDIDXHHSA-N 1 1 183.211 -1.695 10 0 AAAEMO O[C@H]1C[NH2+][C@H]2CCN[C@@H]12 104691130 573191869 /nfs/dbraw/zinc/19/18/69/573191869.db2.gz COQZVGVNCMEHRR-HCWXCVPCSA-N 1 1 128.175 -1.319 10 0 AAAEMO C[C@H]1C(=O)NC[C@@H]2C[NH2+]CC(=O)N12 258572533 573193884 /nfs/dbraw/zinc/19/38/84/573193884.db2.gz KDVZMIAQZVAXGX-WDSKDSINSA-N 1 1 183.211 -1.695 10 0 AAAEMO C[NH2+]C[C@@H](O)CNCCO 104695889 573196595 /nfs/dbraw/zinc/19/65/95/573196595.db2.gz GVBWPYNWZPYASF-ZCFIWIBFSA-N 1 1 148.206 -1.851 10 0 AAAEMO CN1C[C@@H]2NCC[NH2+][C@@H]2C1 104701507 573203627 /nfs/dbraw/zinc/20/36/27/573203627.db2.gz XGFWQQUSFXKROM-KNVOCYPGSA-N 1 1 141.218 -1.138 10 0 AAAEMO CN1CCN(C)C1[C@@H]([NH3+])C(N)=O 257759690 573211109 /nfs/dbraw/zinc/21/11/09/573211109.db2.gz ARVWCIZVTIFLGX-YFKPBYRVSA-N 1 1 172.232 -1.998 10 0 AAAEMO C[N@H+]1CC[C@H](CNCNN)C1 259036452 573211357 /nfs/dbraw/zinc/21/13/57/573211357.db2.gz IQGATSPSRQCAQL-SSDOTTSWSA-N 1 1 158.249 -1.052 10 0 AAAEMO OCC1(CO)NCC[NH2+]1 104710477 573211382 /nfs/dbraw/zinc/21/13/82/573211382.db2.gz ZUYUSXFHEWZZIM-UHFFFAOYSA-N 1 1 132.163 -2.140 10 0 AAAEMO CN1CCN(C)C1[C@H]([NH3+])C(N)=O 257759687 573213452 /nfs/dbraw/zinc/21/34/52/573213452.db2.gz ARVWCIZVTIFLGX-RXMQYKEDSA-N 1 1 172.232 -1.998 10 0 AAAEMO C[N@@H+]1CCO[C@H](CN2CC(O)C2)C1 86007377 573223761 /nfs/dbraw/zinc/22/37/61/573223761.db2.gz UQGUWUBQXFPNKW-VIFPVBQESA-N 1 1 186.255 -1.007 10 0 AAAEMO C[N@H+]1CCO[C@H](CN2CC(O)C2)C1 86007377 573223763 /nfs/dbraw/zinc/22/37/63/573223763.db2.gz UQGUWUBQXFPNKW-VIFPVBQESA-N 1 1 186.255 -1.007 10 0 AAAEMO C[N@@H+]1CCO[C@H](CNN)C1 86005201 573224390 /nfs/dbraw/zinc/22/43/90/573224390.db2.gz CFJRUTXNEFAPRI-ZCFIWIBFSA-N 1 1 145.206 -1.220 10 0 AAAEMO C[N@H+]1CCO[C@H](CNN)C1 86005201 573224399 /nfs/dbraw/zinc/22/43/99/573224399.db2.gz CFJRUTXNEFAPRI-ZCFIWIBFSA-N 1 1 145.206 -1.220 10 0 AAAEMO CNC(=O)[C@@H](C)[NH2+][C@@H]1CC(=O)NC1=O 104783395 573226264 /nfs/dbraw/zinc/22/62/64/573226264.db2.gz ZOKTVVUPBCDTMC-RFZPGFLSSA-N 1 1 199.210 -1.874 10 0 AAAEMO CN(C)C[C@]12CNC(=O)[C@H]1C[NH2+]C2 238322371 573227163 /nfs/dbraw/zinc/22/71/63/573227163.db2.gz JCHFDCBXTSWUMQ-APPZFPTMSA-N 1 1 183.255 -1.116 10 0 AAAEMO C[C@H]1C(=O)N(C)C[C@H]2C[NH2+]CC(=O)N12 258487230 573230945 /nfs/dbraw/zinc/23/09/45/573230945.db2.gz AQVJGIDYDOKQSK-NKWVEPMBSA-N 1 1 197.238 -1.353 10 0 AAAEMO C[C@H]1C(=O)N(C)C[C@@H]2C[NH2+]CC(=O)N21 258487226 573231270 /nfs/dbraw/zinc/23/12/70/573231270.db2.gz AQVJGIDYDOKQSK-BQBZGAKWSA-N 1 1 197.238 -1.353 10 0 AAAEMO C[C@@H]1C(=O)N(C)C[C@H]2C[NH2+]CC(=O)N21 258487234 573231415 /nfs/dbraw/zinc/23/14/15/573231415.db2.gz AQVJGIDYDOKQSK-RNFRBKRXSA-N 1 1 197.238 -1.353 10 0 AAAEMO CC(=O)NC[C@@H]1[C@H](O)[C@@H](O)C[N@@H+]1C 238322946 573232070 /nfs/dbraw/zinc/23/20/70/573232070.db2.gz UQRZFWMDDMMHBZ-CSMHCCOUSA-N 1 1 188.227 -1.842 10 0 AAAEMO CN(C)C[C@]12CNC(=O)[C@@H]1C[NH2+]C2 238322417 573232118 /nfs/dbraw/zinc/23/21/18/573232118.db2.gz JCHFDCBXTSWUMQ-CBAPKCEASA-N 1 1 183.255 -1.116 10 0 AAAEMO C[C@@H]1C(=O)N(C)C[C@@H]2C[NH2+]CC(=O)N21 258487238 573232508 /nfs/dbraw/zinc/23/25/08/573232508.db2.gz AQVJGIDYDOKQSK-RQJHMYQMSA-N 1 1 197.238 -1.353 10 0 AAAEMO OC[C@H]1[NH2+][C@H](O)[C@H](O)[C@H](O)[C@@H]1O 104867265 573233323 /nfs/dbraw/zinc/23/33/23/573233323.db2.gz BGMYHTUCJVZIRP-QZABAPFNSA-N 1 1 179.172 -3.648 10 0 AAAEMO OC[C@H](O)C[N@H+]1CC[C@@H](O)C1 115967672 573237959 /nfs/dbraw/zinc/23/79/59/573237959.db2.gz LVNHFJFINQPLPD-RNFRBKRXSA-N 1 1 161.201 -1.594 10 0 AAAEMO CC(C)([NH3+])C(=O)NC(N)=O 86076297 573248304 /nfs/dbraw/zinc/24/83/04/573248304.db2.gz HNOHUVMWDZOCOA-UHFFFAOYSA-N 1 1 145.162 -1.081 10 0 AAAEMO C[N@@H+]1CCN2CC[NH2+][C@@H](C(=O)[O-])[C@@H]2C1 238317324 573248806 /nfs/dbraw/zinc/24/88/06/573248806.db2.gz UZBXFEDGTYTTFT-JGVFFNPUSA-N 1 1 199.254 -1.341 10 0 AAAEMO C[N@H+]1CCN2CC[NH2+][C@@H](C(=O)[O-])[C@@H]2C1 238317324 573248811 /nfs/dbraw/zinc/24/88/11/573248811.db2.gz UZBXFEDGTYTTFT-JGVFFNPUSA-N 1 1 199.254 -1.341 10 0 AAAEMO CN1CC(C[N@H+](C)CC(N)=O)C1 257775630 573251138 /nfs/dbraw/zinc/25/11/38/573251138.db2.gz WUCVIIUSTPMNJT-UHFFFAOYSA-N 1 1 171.244 -1.035 10 0 AAAEMO CN1CC(C[N@@H+](C)CC(N)=O)C1 257775630 573251142 /nfs/dbraw/zinc/25/11/42/573251142.db2.gz WUCVIIUSTPMNJT-UHFFFAOYSA-N 1 1 171.244 -1.035 10 0 AAAEMO Cc1nc(COC[C@@H]([NH3+])CO)n[nH]1 308322452 573251156 /nfs/dbraw/zinc/25/11/56/573251156.db2.gz CEMYMJUCHRWWSX-LURJTMIESA-N 1 1 186.215 -1.051 10 0 AAAEMO CN1CCn2nc([C@H]([NH3+])CO)nc21 82875830 573252297 /nfs/dbraw/zinc/25/22/97/573252297.db2.gz QKIPIXOBOOOCNA-RXMQYKEDSA-N 1 1 183.215 -1.280 10 0 AAAEMO NC(=O)NC(=O)[C@@H]1COCC[NH2+]1 86076413 573253541 /nfs/dbraw/zinc/25/35/41/573253541.db2.gz JRWRQBFMWYWCJN-BYPYZUCNSA-N 1 1 173.172 -1.830 10 0 AAAEMO NC(=O)NC(=O)[C@@H]1CSC[NH2+]1 86076393 573255170 /nfs/dbraw/zinc/25/51/70/573255170.db2.gz FKEHWFKIFYFHRN-VKHMYHEASA-N 1 1 175.213 -1.156 10 0 AAAEMO NC(=O)NC(=O)[C@H]1COCC[NH2+]1 86076411 573255879 /nfs/dbraw/zinc/25/58/79/573255879.db2.gz JRWRQBFMWYWCJN-SCSAIBSYSA-N 1 1 173.172 -1.830 10 0 AAAEMO N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@@H]1O 105310396 573255965 /nfs/dbraw/zinc/25/59/65/573255965.db2.gz DTFAJAKTSMLKAT-AIECOIEWSA-N 1 1 162.189 -2.873 10 0 AAAEMO N[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](O)[C@@H]1O 105310396 573255969 /nfs/dbraw/zinc/25/59/69/573255969.db2.gz DTFAJAKTSMLKAT-AIECOIEWSA-N 1 1 162.189 -2.873 10 0 AAAEMO NC(=O)NC(=O)[C@H]1CSC[NH2+]1 86076391 573256153 /nfs/dbraw/zinc/25/61/53/573256153.db2.gz FKEHWFKIFYFHRN-GSVOUGTGSA-N 1 1 175.213 -1.156 10 0 AAAEMO C[C@H]1CN(C[C@H]([NH3+])CO)CCN1C 82882012 573259759 /nfs/dbraw/zinc/25/97/59/573259759.db2.gz YWSYZKDGZWOOFM-IUCAKERBSA-N 1 1 187.287 -1.058 10 0 AAAEMO CN1CCN(C[C@](C)([NH3+])CO)CC1 82884584 573260039 /nfs/dbraw/zinc/26/00/39/573260039.db2.gz GWHVCMQKTORHQN-VIFPVBQESA-N 1 1 187.287 -1.057 10 0 AAAEMO NC[C@@H]([NH3+])CN1CCN(C=O)CC1 259057191 573262310 /nfs/dbraw/zinc/26/23/10/573262310.db2.gz WHALXTLNMDYQEN-MRVPVSSYSA-N 1 1 186.259 -1.954 10 0 AAAEMO O=S1(=O)CC[NH2+]CCN1CCO 257982951 573263211 /nfs/dbraw/zinc/26/32/11/573263211.db2.gz FDUWVCSFXQXDQI-UHFFFAOYSA-N 1 1 194.256 -1.786 10 0 AAAEMO CN1C=C(C(N)=O)N=C[C@H]1[NH3+] 238326224 573263659 /nfs/dbraw/zinc/26/36/59/573263659.db2.gz ZNKPPUJKSQMJLZ-YFKPBYRVSA-N 1 1 154.173 -1.386 10 0 AAAEMO O[C@H]1C[N@H+]2CCC[C@@H](O)[C@H]2[C@H]1O 105507773 573264777 /nfs/dbraw/zinc/26/47/77/573264777.db2.gz FXUAIOOAOAVCGD-KVPKETBZSA-N 1 1 173.212 -1.453 10 0 AAAEMO O[C@H]1[C@H](O)C[N@H+]2CCCC[C@H]2[C@H]1O 105522647 573265080 /nfs/dbraw/zinc/26/50/80/573265080.db2.gz MBSUOCBPGKTHFN-KDXUFGMBSA-N 1 1 187.239 -1.063 10 0 AAAEMO C[C@H]([NH3+])NS(=O)(=O)N(C)C 257985399 573266775 /nfs/dbraw/zinc/26/67/75/573266775.db2.gz PCECEPZTDYBICK-SCSAIBSYSA-N 1 1 167.234 -1.313 10 0 AAAEMO CN1C[C@@H]2C[NH2+]CC(=O)N2CC1=O 259060500 573268470 /nfs/dbraw/zinc/26/84/70/573268470.db2.gz AUBDXFINWKZOCQ-LURJTMIESA-N 1 1 183.211 -1.741 10 0 AAAEMO CN1C[C@H]2C[NH2+]CC(=O)N2CC1=O 259060503 573269049 /nfs/dbraw/zinc/26/90/49/573269049.db2.gz AUBDXFINWKZOCQ-ZCFIWIBFSA-N 1 1 183.211 -1.741 10 0 AAAEMO C[C@@H]([NH3+])NS(=O)(=O)N(C)C 257985398 573269941 /nfs/dbraw/zinc/26/99/41/573269941.db2.gz PCECEPZTDYBICK-BYPYZUCNSA-N 1 1 167.234 -1.313 10 0 AAAEMO CNC(=O)C[NH2+]CNC(C)=O 238329864 573272489 /nfs/dbraw/zinc/27/24/89/573272489.db2.gz CPRMEJXBGSABFZ-UHFFFAOYSA-N 1 1 159.189 -1.584 10 0 AAAEMO Cn1cc(Cn2cnc(C[NH3+])n2)nn1 236092908 573284185 /nfs/dbraw/zinc/28/41/85/573284185.db2.gz FHYFVDLDXXHAPW-UHFFFAOYSA-N 1 1 193.214 -1.086 10 0 AAAEMO C[NH2+][C@@H]1CN=C(NC(N)=O)N(C)C1=O 238334775 573288622 /nfs/dbraw/zinc/28/86/22/573288622.db2.gz RWGAJSFXCUKCDP-SCSAIBSYSA-N 1 1 199.214 -1.929 10 0 AAAEMO C[NH2+][C@@H]1CN(C)C(=NC(N)=O)NC1=O 238334537 573289477 /nfs/dbraw/zinc/28/94/77/573289477.db2.gz VWVRGGFDFDMUDI-SCSAIBSYSA-N 1 1 199.214 -1.929 10 0 AAAEMO Cn1cc(CN2CC[NH2+]CC2=O)nn1 236105750 573290315 /nfs/dbraw/zinc/29/03/15/573290315.db2.gz HCELKGVLHCMSKS-UHFFFAOYSA-N 1 1 195.226 -1.253 10 0 AAAEMO CO[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H]1N 238335874 573297200 /nfs/dbraw/zinc/29/72/00/573297200.db2.gz UIBJZAMUHICWET-SLPGGIOYSA-N 1 1 146.190 -1.579 10 0 AAAEMO C[N@H+](CCO)[C@H]1CC(=O)NC1=O 106387346 573297616 /nfs/dbraw/zinc/29/76/16/573297616.db2.gz VHXQRKUWOSWELE-YFKPBYRVSA-N 1 1 172.184 -1.674 10 0 AAAEMO C[N@@H+](CCO)[C@H]1CC(=O)NC1=O 106387346 573297622 /nfs/dbraw/zinc/29/76/22/573297622.db2.gz VHXQRKUWOSWELE-YFKPBYRVSA-N 1 1 172.184 -1.674 10 0 AAAEMO C[NH2+][C@H]1CN=C(NC(N)=O)N(C)C1=O 238336687 573299572 /nfs/dbraw/zinc/29/95/72/573299572.db2.gz RWGAJSFXCUKCDP-BYPYZUCNSA-N 1 1 199.214 -1.929 10 0 AAAEMO C[C@H](CC(N)=O)OC(=O)C[NH3+] 238456259 573304406 /nfs/dbraw/zinc/30/44/06/573304406.db2.gz HALVQCKVMBRALV-SCSAIBSYSA-N 1 1 160.173 -1.248 10 0 AAAEMO C[NH2+][C@H]1C(=O)N(C)[C@H]1C(=O)OC 238340639 573306421 /nfs/dbraw/zinc/30/64/21/573306421.db2.gz LAGBWDHXBREFFV-RFZPGFLSSA-N 1 1 172.184 -1.412 10 0 AAAEMO C[C@@H](CO)N(C)CC(=O)NCC[NH3+] 124019430 573306831 /nfs/dbraw/zinc/30/68/31/573306831.db2.gz UDMHTHJXYHCMMC-ZETCQYMHSA-N 1 1 189.259 -1.626 10 0 AAAEMO C[NH2+][C@@H]1C(=O)N(C)[C@@H]1C(=O)OC 238340610 573307082 /nfs/dbraw/zinc/30/70/82/573307082.db2.gz LAGBWDHXBREFFV-WHFBIAKZSA-N 1 1 172.184 -1.412 10 0 AAAEMO Cn1nnc(C[C@H]([NH3+])c2cn[nH]n2)n1 236137955 573307749 /nfs/dbraw/zinc/30/77/49/573307749.db2.gz YKXNKHKAMWYLSB-BYPYZUCNSA-N 1 1 194.202 -1.429 10 0 AAAEMO [NH3+][C@H]1C(=O)OC[C@@H]1O 106837955 573309107 /nfs/dbraw/zinc/30/91/07/573309107.db2.gz JWYJRISKBFDBGT-STHAYSLISA-N 1 1 117.104 -1.769 10 0 AAAEMO COCCN1CCNC[C@@H]1C[NH3+] 132531421 573310532 /nfs/dbraw/zinc/31/05/32/573310532.db2.gz XIPHNNNKYNJQAG-QMMMGPOBSA-N 1 1 173.260 -1.135 10 0 AAAEMO C[C@@H]([NH3+])C1=[NH+]C[C@@H](C(=O)[O-])N1 258627491 573317886 /nfs/dbraw/zinc/31/78/86/573317886.db2.gz XGNXWSAFHWPJHI-DMTCNVIQSA-N 1 1 157.173 -1.212 10 0 AAAEMO C[C@H]([NH3+])C1=[NH+]C[C@@H](C(=O)[O-])N1 258627495 573318280 /nfs/dbraw/zinc/31/82/80/573318280.db2.gz XGNXWSAFHWPJHI-IMJSIDKUSA-N 1 1 157.173 -1.212 10 0 AAAEMO CN1C[C@@]2(C[NH3+])C[N@@H+](C)C[C@H]2C1=O 238352485 573318462 /nfs/dbraw/zinc/31/84/62/573318462.db2.gz JKPXBRUEIRIEKL-IONNQARKSA-N 1 1 183.255 -1.035 10 0 AAAEMO C[N@H+]1C[C@H]2C(=O)NC[C@@]2(C[NH3+])C1 238352522 573318735 /nfs/dbraw/zinc/31/87/35/573318735.db2.gz UUFJXRPJDSMCMU-XPUUQOCRSA-N 1 1 169.228 -1.377 10 0 AAAEMO C[C@@H]([NH3+])C1=[NH+]C[C@H](C(=O)[O-])N1 258627499 573319664 /nfs/dbraw/zinc/31/96/64/573319664.db2.gz XGNXWSAFHWPJHI-QWWZWVQMSA-N 1 1 157.173 -1.212 10 0 AAAEMO C[C@H]([NH3+])C1=[NH+]C[C@H](C(=O)[O-])N1 258627498 573320126 /nfs/dbraw/zinc/32/01/26/573320126.db2.gz XGNXWSAFHWPJHI-IUYQGCFVSA-N 1 1 157.173 -1.212 10 0 AAAEMO COC(=[NH2+])NC(N)=NC(N)=O 238341977 573322477 /nfs/dbraw/zinc/32/24/77/573322477.db2.gz YFWROUMHLAZTBZ-UHFFFAOYSA-N 1 1 159.149 -1.240 10 0 AAAEMO C[NH2+][C@@H]1C(=O)N(C)[C@H]1C(=O)OC 238341915 573322059 /nfs/dbraw/zinc/32/20/59/573322059.db2.gz LAGBWDHXBREFFV-CRCLSJGQSA-N 1 1 172.184 -1.412 10 0 AAAEMO CCO[C@H](O)[C@H]1CNN[C@@H]1[NH3+] 143548974 573332143 /nfs/dbraw/zinc/33/21/43/573332143.db2.gz DBDNUQUOOALCIG-ZLUOBGJFSA-N 1 1 161.205 -1.650 10 0 AAAEMO N[C@@]1(C(=O)NCC[NH3+])CCOC1 82963909 573338441 /nfs/dbraw/zinc/33/84/41/573338441.db2.gz ADHFRXCWHQARPJ-ZETCQYMHSA-N 1 1 173.216 -1.821 10 0 AAAEMO O[C@H]1CC[N@H+]2C[C@@H](O)[C@@H](O)[C@@H]12 117386044 573338542 /nfs/dbraw/zinc/33/85/42/573338542.db2.gz VITWQXFCXWSTHM-BDVNFPICSA-N 1 1 159.185 -1.843 10 0 AAAEMO NCC1(C[NH3+])NC(=O)NC1=O 143644609 573339283 /nfs/dbraw/zinc/33/92/83/573339283.db2.gz GCTHBDQFLTYNOS-UHFFFAOYSA-N 1 1 158.161 -2.518 10 0 AAAEMO N[C@]1(C(=O)NCC[NH3+])CCOC1 82963910 573339347 /nfs/dbraw/zinc/33/93/47/573339347.db2.gz ADHFRXCWHQARPJ-SSDOTTSWSA-N 1 1 173.216 -1.821 10 0 AAAEMO COC[C@@H]([NH3+])C(=O)Cc1cnn(C)n1 308554411 573340389 /nfs/dbraw/zinc/34/03/89/573340389.db2.gz YZCWERFGCCNXEG-SSDOTTSWSA-N 1 1 198.226 -1.100 10 0 AAAEMO C[N@H+]1CC(N)=C(C(N)=O)C1 107075062 573340432 /nfs/dbraw/zinc/34/04/32/573340432.db2.gz VJRJJHPGHOJODS-UHFFFAOYSA-N 1 1 141.174 -1.370 10 0 AAAEMO NCC(=O)NCC(=O)N[C@@H]1C[C@@H]1[NH3+] 308556985 573343917 /nfs/dbraw/zinc/34/39/17/573343917.db2.gz ZWEJPFGQKBVOEW-CRCLSJGQSA-N 1 1 186.215 -2.723 10 0 AAAEMO C[C@H]1C[C@H](O)[C@H]2[C@@H](O)[C@@H](O)C[N@H+]2C1 143680832 573345236 /nfs/dbraw/zinc/34/52/36/573345236.db2.gz LPPRKLJRXQSTSW-LJASKYJCSA-N 1 1 187.239 -1.207 10 0 AAAEMO [NH3+][C@]1(C(=O)N2CCNCC2)CCOC1 82965567 573345344 /nfs/dbraw/zinc/34/53/44/573345344.db2.gz WBDATEIWXCLTRL-SECBINFHSA-N 1 1 199.254 -1.464 10 0 AAAEMO [NH3+][C@@]1(C(=O)N2CCNCC2)CCOC1 82965566 573346602 /nfs/dbraw/zinc/34/66/02/573346602.db2.gz WBDATEIWXCLTRL-VIFPVBQESA-N 1 1 199.254 -1.464 10 0 AAAEMO C[N@H+]1CCN(N)C[C@@H]1CO 107116522 573348868 /nfs/dbraw/zinc/34/88/68/573348868.db2.gz FHPWYGFZHAQZFG-ZCFIWIBFSA-N 1 1 145.206 -1.532 10 0 AAAEMO CN1CC[C@H]([N@@H+](C)C(CO)CO)C1 258637204 573354327 /nfs/dbraw/zinc/35/43/27/573354327.db2.gz FKIWWSITUOQJLA-QMMMGPOBSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN(C(CO)CO)[C@H]1CC[N@H+](C)C1 258637204 573354332 /nfs/dbraw/zinc/35/43/32/573354332.db2.gz FKIWWSITUOQJLA-QMMMGPOBSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN1CC[C@@H]([N@@H+](C)C(CO)CO)C1 258637202 573354934 /nfs/dbraw/zinc/35/49/34/573354934.db2.gz FKIWWSITUOQJLA-MRVPVSSYSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN(C(CO)CO)[C@@H]1CC[N@H+](C)C1 258637202 573354939 /nfs/dbraw/zinc/35/49/39/573354939.db2.gz FKIWWSITUOQJLA-MRVPVSSYSA-N 1 1 188.271 -1.025 10 0 AAAEMO CCN1C[C@H]2C[NH2+]CC(=O)N2CC1=O 259089761 573355815 /nfs/dbraw/zinc/35/58/15/573355815.db2.gz DMBWOMQDDCBNDV-SSDOTTSWSA-N 1 1 197.238 -1.351 10 0 AAAEMO COC(=O)[C@H]1COC[C@H]([NH3+])C1=O 107124161 573360076 /nfs/dbraw/zinc/36/00/76/573360076.db2.gz JTZOJAVCZNNVDJ-WHFBIAKZSA-N 1 1 173.168 -1.298 10 0 AAAEMO [NH3+][C@H]1[C@@H]2CN(CCO)C[C@H]12 259429316 573360685 /nfs/dbraw/zinc/36/06/85/573360685.db2.gz TYVDWHWUGMEZDN-ZMONIFLSSA-N 1 1 142.202 -1.132 10 0 AAAEMO NC(=O)CC[N@H+]1C[C@H](O)[C@H](O)C1 86331228 573365301 /nfs/dbraw/zinc/36/53/01/573365301.db2.gz AAXBCKFAAUBWND-OLQVQODUSA-N 1 1 174.200 -2.101 10 0 AAAEMO [NH3+]C[C@@H](CO)NCCCO 117696221 573364834 /nfs/dbraw/zinc/36/48/34/573364834.db2.gz WMEKFAZSIOXGRW-LURJTMIESA-N 1 1 148.206 -1.722 10 0 AAAEMO CC(=O)NCC[N@H+]1C[C@H](O)[C@H](O)C1 86331643 573367991 /nfs/dbraw/zinc/36/79/91/573367991.db2.gz NVNKFKKAEFDGDT-OCAPTIKFSA-N 1 1 188.227 -1.840 10 0 AAAEMO C[C@@H](CO)[N@H+]1CCN(C)C[C@@H]1CO 107133512 573368172 /nfs/dbraw/zinc/36/81/72/573368172.db2.gz ROVFDGJSUJAFGM-DTWKUNHWSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@@H](CO)N1CC[N@H+](C)C[C@@H]1CO 107133512 573368179 /nfs/dbraw/zinc/36/81/79/573368179.db2.gz ROVFDGJSUJAFGM-DTWKUNHWSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@@H](CO)N1CC[N@@H+](C)C[C@@H]1CO 107133512 573368188 /nfs/dbraw/zinc/36/81/88/573368188.db2.gz ROVFDGJSUJAFGM-DTWKUNHWSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[N@H+]1CC[C@H]([C@@H]2CNC(=O)C(=O)N2)C1 259092775 573376932 /nfs/dbraw/zinc/37/69/32/573376932.db2.gz PHKAZIMVRNQNMX-BQBZGAKWSA-N 1 1 197.238 -1.447 10 0 AAAEMO C[N@H+]1CC[C@@H]([C@H]2CNC(=O)C(=O)N2)C1 259092780 573380335 /nfs/dbraw/zinc/38/03/35/573380335.db2.gz PHKAZIMVRNQNMX-RNFRBKRXSA-N 1 1 197.238 -1.447 10 0 AAAEMO C[N@H+]1CC[C@@H]([C@@H]2CNC(=O)C(=O)N2)C1 259092782 573380355 /nfs/dbraw/zinc/38/03/55/573380355.db2.gz PHKAZIMVRNQNMX-RQJHMYQMSA-N 1 1 197.238 -1.447 10 0 AAAEMO C[N@H+]1CC[C@H]([C@H]2CNC(=O)C(=O)N2)C1 259092778 573380384 /nfs/dbraw/zinc/38/03/84/573380384.db2.gz PHKAZIMVRNQNMX-NKWVEPMBSA-N 1 1 197.238 -1.447 10 0 AAAEMO COCCONC(=O)C1C[NH2+]C1 133214448 573387207 /nfs/dbraw/zinc/38/72/07/573387207.db2.gz GOMSNYUCVXADBI-UHFFFAOYSA-N 1 1 174.200 -1.100 10 0 AAAEMO [NH3+]CC(=O)[C@@H](O)[C@@H](O)CO 118268590 573389767 /nfs/dbraw/zinc/38/97/67/573389767.db2.gz ZGPHAZHLWWSPMV-CRCLSJGQSA-N 1 1 149.146 -2.772 10 0 AAAEMO NCC[NH2+]C(CO)CO 118251346 573390838 /nfs/dbraw/zinc/39/08/38/573390838.db2.gz ZMFNRPROKZYVLG-UHFFFAOYSA-N 1 1 134.179 -2.112 10 0 AAAEMO Cn1cnnc1C[NH2+]CCNC(N)=O 133225000 573393016 /nfs/dbraw/zinc/39/30/16/573393016.db2.gz YYODOHHCKGDGGI-UHFFFAOYSA-N 1 1 198.230 -1.427 10 0 AAAEMO [NH3+]CC(=O)[C@@H](O)[C@H](O)CO 118268594 573394561 /nfs/dbraw/zinc/39/45/61/573394561.db2.gz ZGPHAZHLWWSPMV-RFZPGFLSSA-N 1 1 149.146 -2.772 10 0 AAAEMO C[NH+](C)CCNC(=O)[C@@H](N)CO 258644145 573402632 /nfs/dbraw/zinc/40/26/32/573402632.db2.gz FHVKOHBBILAKLM-LURJTMIESA-N 1 1 175.232 -2.016 10 0 AAAEMO C[C@H]([NH3+])N1CCN(CCO)CC1 118624264 573414079 /nfs/dbraw/zinc/41/40/79/573414079.db2.gz CIDIYBIMRDDIGA-MRVPVSSYSA-N 1 1 173.260 -1.099 10 0 AAAEMO C[C@@H]([NH3+])N1CCN(CCO)CC1 118624262 573414102 /nfs/dbraw/zinc/41/41/02/573414102.db2.gz CIDIYBIMRDDIGA-QMMMGPOBSA-N 1 1 173.260 -1.099 10 0 AAAEMO CC(CO)(CO)CNCCC[NH3+] 133642636 573422489 /nfs/dbraw/zinc/42/24/89/573422489.db2.gz QTPOAVBVKZFWHO-UHFFFAOYSA-N 1 1 176.260 -1.084 10 0 AAAEMO C[NH2+][C@@H]1CNC(=N)NC1=O 144175740 573428250 /nfs/dbraw/zinc/42/82/50/573428250.db2.gz NLHJDYMBRIGCPE-GSVOUGTGSA-N 1 1 142.162 -1.981 10 0 AAAEMO CN1CCN([C@@H]2C[NH2+]C[C@@H]2CO)CC1 215202356 573433089 /nfs/dbraw/zinc/43/30/89/573433089.db2.gz KHTDCSDXWUFIGL-NXEZZACHSA-N 1 1 199.298 -1.186 10 0 AAAEMO NC(=O)C[N@H+]1CC[C@H](C(N)=O)C1 144210792 573433640 /nfs/dbraw/zinc/43/36/40/573433640.db2.gz ATDMWVNLFDVELW-YFKPBYRVSA-N 1 1 171.200 -1.721 10 0 AAAEMO CN1CCN([C@H]2C[NH2+]C[C@@H]2CO)CC1 215202405 573434044 /nfs/dbraw/zinc/43/40/44/573434044.db2.gz KHTDCSDXWUFIGL-ZJUUUORDSA-N 1 1 199.298 -1.186 10 0 AAAEMO CN1CCN([C@H]2C[NH2+]C[C@H]2CO)CC1 215202499 573435268 /nfs/dbraw/zinc/43/52/68/573435268.db2.gz KHTDCSDXWUFIGL-UWVGGRQHSA-N 1 1 199.298 -1.186 10 0 AAAEMO [NH3+]CCNC[C@@H](O)Cn1cccn1 50523425 573439132 /nfs/dbraw/zinc/43/91/32/573439132.db2.gz YBEHDALKCLVZHP-MRVPVSSYSA-N 1 1 184.243 -1.208 10 0 AAAEMO CC(=O)NC[C@H]1[C@@H](O)[C@@H](O)C[N@@H+]1C 118905282 573439753 /nfs/dbraw/zinc/43/97/53/573439753.db2.gz UQRZFWMDDMMHBZ-BIIVOSGPSA-N 1 1 188.227 -1.842 10 0 AAAEMO COCCNC(=O)[C@@H](C)[NH2+]CCN 50523123 573441633 /nfs/dbraw/zinc/44/16/33/573441633.db2.gz DTRIQXMGXSGOKU-SSDOTTSWSA-N 1 1 189.259 -1.314 10 0 AAAEMO C[C@@H]([NH2+]CCN)C(=O)NC(N)=O 50523164 573441399 /nfs/dbraw/zinc/44/13/99/573441399.db2.gz COALFNHSBLOVHD-SCSAIBSYSA-N 1 1 174.204 -1.882 10 0 AAAEMO [NH3+]CCNC[C@H](O)Cn1cccn1 50523426 573441438 /nfs/dbraw/zinc/44/14/38/573441438.db2.gz YBEHDALKCLVZHP-QMMMGPOBSA-N 1 1 184.243 -1.208 10 0 AAAEMO CNC(=O)NC(=O)[C@H](C)[NH2+]CCN 50523154 573443641 /nfs/dbraw/zinc/44/36/41/573443641.db2.gz VLDQCYOOBRSRFM-YFKPBYRVSA-N 1 1 188.231 -1.621 10 0 AAAEMO Nc1cn[nH]c1C(=O)NCC[NH3+] 259103446 573447186 /nfs/dbraw/zinc/44/71/86/573447186.db2.gz DVSNVKFNUDUHBG-UHFFFAOYSA-N 1 1 169.188 -1.320 10 0 AAAEMO C[C@@H]1CNC[C@@H](O)C[NH2+]1 238401111 573452290 /nfs/dbraw/zinc/45/22/90/573452290.db2.gz ZKUHDXZHNZZDSM-PHDIDXHHSA-N 1 1 130.191 -1.071 10 0 AAAEMO COC(=O)[C@H]1C[NH2+][C@@H](CCO)CO1 215215694 573452956 /nfs/dbraw/zinc/45/29/56/573452956.db2.gz HIMQUSXWSXXWEU-NKWVEPMBSA-N 1 1 189.211 -1.101 10 0 AAAEMO OCC[C@@H]1CN(C2=[NH+]CCN2)CCN1 215214224 573454394 /nfs/dbraw/zinc/45/43/94/573454394.db2.gz OEDKRTPMOUTYAF-MRVPVSSYSA-N 1 1 198.270 -1.398 10 0 AAAEMO COC(=O)[C@H]1C[NH2+][C@H](CCO)CO1 215215604 573454862 /nfs/dbraw/zinc/45/48/62/573454862.db2.gz HIMQUSXWSXXWEU-RNFRBKRXSA-N 1 1 189.211 -1.101 10 0 AAAEMO CN(C)C1(C[NH3+])CNC1 257814095 573456124 /nfs/dbraw/zinc/45/61/24/573456124.db2.gz ALIDPXWHDPBICJ-UHFFFAOYSA-N 1 1 129.207 -1.151 10 0 AAAEMO C[C@@H]1OC(=O)[C@H]([NH3+])[C@@H]1O 238405270 573464836 /nfs/dbraw/zinc/46/48/36/573464836.db2.gz VKMDBTAHGSBCND-PZGQECOJSA-N 1 1 131.131 -1.380 10 0 AAAEMO CNCC(CO)(CO)C[NH2+]C 78409387 573464874 /nfs/dbraw/zinc/46/48/74/573464874.db2.gz YFUIVPOLDRRCFL-UHFFFAOYSA-N 1 1 162.233 -1.604 10 0 AAAEMO C[C@H](C[NH3+])CN[C@@H]1CCC(=O)NC1=O 308593166 573471321 /nfs/dbraw/zinc/47/13/21/573471321.db2.gz WVPRTYCICZMRNS-RNFRBKRXSA-N 1 1 199.254 -1.024 10 0 AAAEMO NC(=O)[C@@H](N)CNCC[NH3+] 236261142 573479022 /nfs/dbraw/zinc/47/90/22/573479022.db2.gz FIUYPKIBMWTXJX-BYPYZUCNSA-N 1 1 146.194 -2.653 10 0 AAAEMO C[NH+](C)CCN[C@H](CO)C(N)=O 130199988 573481452 /nfs/dbraw/zinc/48/14/52/573481452.db2.gz HTQUWMPGOULKSZ-ZCFIWIBFSA-N 1 1 175.232 -2.016 10 0 AAAEMO CN1CC[C@@H](C[NH2+]C(CO)CO)C1 258677129 573483129 /nfs/dbraw/zinc/48/31/29/573483129.db2.gz INDWBDMQEKNHFQ-QMMMGPOBSA-N 1 1 188.271 -1.119 10 0 AAAEMO C[N@@H+]1CC[C@@H](CNC(CO)CO)C1 258677129 573483133 /nfs/dbraw/zinc/48/31/33/573483133.db2.gz INDWBDMQEKNHFQ-QMMMGPOBSA-N 1 1 188.271 -1.119 10 0 AAAEMO C[N@H+]1CC[C@@H](CNC(CO)CO)C1 258677129 573483149 /nfs/dbraw/zinc/48/31/49/573483149.db2.gz INDWBDMQEKNHFQ-QMMMGPOBSA-N 1 1 188.271 -1.119 10 0 AAAEMO OCCC[N@H+]1CC[C@@](O)(CO)C1 313628966 573488910 /nfs/dbraw/zinc/48/89/10/573488910.db2.gz DIPRVJQDPOCRLC-QMMMGPOBSA-N 1 1 175.228 -1.202 10 0 AAAEMO C[NH2+]C[C@H](O)CNC(=O)CN(C)C 308393684 573494997 /nfs/dbraw/zinc/49/49/97/573494997.db2.gz BZTSVVDTZZPCIM-ZETCQYMHSA-N 1 1 189.259 -1.756 10 0 AAAEMO C[NH2+]C[C@@H](O)CNC(=O)CN(C)C 308393683 573497310 /nfs/dbraw/zinc/49/73/10/573497310.db2.gz BZTSVVDTZZPCIM-SSDOTTSWSA-N 1 1 189.259 -1.756 10 0 AAAEMO COC1(N)C[NH2+]C1 257821480 573497339 /nfs/dbraw/zinc/49/73/39/573497339.db2.gz DXLBLZHZAAAEJL-UHFFFAOYSA-N 1 1 102.137 -1.109 10 0 AAAEMO COC[C@H]([NH2+][C@H](C)C(N)=O)C(N)=O 308398227 573501840 /nfs/dbraw/zinc/50/18/40/573501840.db2.gz FUSLTKYAXCCNHZ-UHNVWZDZSA-N 1 1 189.215 -2.050 10 0 AAAEMO C[N@H+]1CC[C@H]([C@@H](N)[C@H]([NH3+])C(=O)[O-])C1 259482483 573509489 /nfs/dbraw/zinc/50/94/89/573509489.db2.gz PTOOOFQSUWIYQN-XVMARJQXSA-N 1 1 187.243 -1.323 10 0 AAAEMO C[N@@H+]1CC[C@H]([C@@H]([NH3+])[C@H](N)C(=O)[O-])C1 259482483 573509492 /nfs/dbraw/zinc/50/94/92/573509492.db2.gz PTOOOFQSUWIYQN-XVMARJQXSA-N 1 1 187.243 -1.323 10 0 AAAEMO C[N@H+]1CC[C@H]([C@@H]([NH3+])[C@H](N)C(=O)[O-])C1 259482483 573509498 /nfs/dbraw/zinc/50/94/98/573509498.db2.gz PTOOOFQSUWIYQN-XVMARJQXSA-N 1 1 187.243 -1.323 10 0 AAAEMO C[C@@H](O)[C@@H](N)C(=O)CC[NH3+] 211878354 573509615 /nfs/dbraw/zinc/50/96/15/573509615.db2.gz ARAONZGTCXZUIR-INEUFUBQSA-N 1 1 146.190 -1.388 10 0 AAAEMO C[C@@H]1[C@H](O)[C@H](O)C[N+]1=O 215251430 573509665 /nfs/dbraw/zinc/50/96/65/573509665.db2.gz CSHMPQSOMIQHHD-WDCZJNDASA-N 1 1 131.131 -1.309 10 0 AAAEMO C[N@H+]1CC[C@H]([C@H](N)[C@@H]([NH3+])C(=O)[O-])C1 259482478 573509837 /nfs/dbraw/zinc/50/98/37/573509837.db2.gz PTOOOFQSUWIYQN-LYFYHCNISA-N 1 1 187.243 -1.323 10 0 AAAEMO C[N@@H+]1CC[C@H]([C@H]([NH3+])[C@@H](N)C(=O)[O-])C1 259482478 573509842 /nfs/dbraw/zinc/50/98/42/573509842.db2.gz PTOOOFQSUWIYQN-LYFYHCNISA-N 1 1 187.243 -1.323 10 0 AAAEMO C[N@H+]1CC[C@H]([C@H]([NH3+])[C@@H](N)C(=O)[O-])C1 259482478 573509845 /nfs/dbraw/zinc/50/98/45/573509845.db2.gz PTOOOFQSUWIYQN-LYFYHCNISA-N 1 1 187.243 -1.323 10 0 AAAEMO C[C@H](O)[C@@H](N)C(=O)CC[NH3+] 211878277 573510747 /nfs/dbraw/zinc/51/07/47/573510747.db2.gz ARAONZGTCXZUIR-UJURSFKZSA-N 1 1 146.190 -1.388 10 0 AAAEMO C[N@H+]1CC[C@H]([C@H](N)[C@H]([NH3+])C(=O)[O-])C1 259482475 573510890 /nfs/dbraw/zinc/51/08/90/573510890.db2.gz PTOOOFQSUWIYQN-ACZMJKKPSA-N 1 1 187.243 -1.323 10 0 AAAEMO C[N@@H+]1CC[C@H]([C@H]([NH3+])[C@H](N)C(=O)[O-])C1 259482475 573510896 /nfs/dbraw/zinc/51/08/96/573510896.db2.gz PTOOOFQSUWIYQN-ACZMJKKPSA-N 1 1 187.243 -1.323 10 0 AAAEMO C[N@H+]1CC[C@H]([C@H]([NH3+])[C@H](N)C(=O)[O-])C1 259482475 573510900 /nfs/dbraw/zinc/51/09/00/573510900.db2.gz PTOOOFQSUWIYQN-ACZMJKKPSA-N 1 1 187.243 -1.323 10 0 AAAEMO C[N@H+]1CC[C@H]([C@@H](N)[C@@H]([NH3+])C(=O)[O-])C1 259482480 573513682 /nfs/dbraw/zinc/51/36/82/573513682.db2.gz PTOOOFQSUWIYQN-RRKCRQDMSA-N 1 1 187.243 -1.323 10 0 AAAEMO C[N@@H+]1CC[C@H]([C@@H]([NH3+])[C@@H](N)C(=O)[O-])C1 259482480 573513690 /nfs/dbraw/zinc/51/36/90/573513690.db2.gz PTOOOFQSUWIYQN-RRKCRQDMSA-N 1 1 187.243 -1.323 10 0 AAAEMO C[N@H+]1CC[C@H]([C@@H]([NH3+])[C@@H](N)C(=O)[O-])C1 259482480 573513695 /nfs/dbraw/zinc/51/36/95/573513695.db2.gz PTOOOFQSUWIYQN-RRKCRQDMSA-N 1 1 187.243 -1.323 10 0 AAAEMO CN1CCN([C@]2(C[NH3+])CC[NH2+]C2)CC1 257822459 573516590 /nfs/dbraw/zinc/51/65/90/573516590.db2.gz DTASRBXSHSZQNZ-JTQLQIEISA-N 1 1 198.314 -1.075 10 0 AAAEMO CN(C[C@@H]1CC[N@@H+](C)C1)C(=O)C(N)=O 258739959 573521295 /nfs/dbraw/zinc/52/12/95/573521295.db2.gz KVZCFKRATTWEGB-SSDOTTSWSA-N 1 1 199.254 -1.118 10 0 AAAEMO C[C@]1(O)C(=O)NCO[C@@H]1[NH3+] 211888227 573529291 /nfs/dbraw/zinc/52/92/91/573529291.db2.gz HUESNBGSDPNMHU-WVZVXSGGSA-N 1 1 146.146 -1.874 10 0 AAAEMO C[C@H](C[NH+](C)C)N[C@@H]1CC(=O)NC1=O 130404007 573529346 /nfs/dbraw/zinc/52/93/46/573529346.db2.gz XGAKVNCKWFJMTL-RNFRBKRXSA-N 1 1 199.254 -1.059 10 0 AAAEMO C[C@@H](C[NH+](C)C)N[C@H]1CC(=O)NC1=O 130404240 573531900 /nfs/dbraw/zinc/53/19/00/573531900.db2.gz XGAKVNCKWFJMTL-BQBZGAKWSA-N 1 1 199.254 -1.059 10 0 AAAEMO C[C@@H](O)[C@@H](O)C(=O)C[NH3+] 238429941 573531895 /nfs/dbraw/zinc/53/18/95/573531895.db2.gz PPFTYFJBDQDNLS-NQXXGFSBSA-N 1 1 133.147 -1.744 10 0 AAAEMO O=C1C[NH2+]C[C@H]1O 78582170 573534404 /nfs/dbraw/zinc/53/44/04/573534404.db2.gz JZLMQEAGRSLXKD-GSVOUGTGSA-N 1 1 101.105 -1.480 10 0 AAAEMO C[N@H+]1CC[C@H](NC(=O)CO)C1 258759683 573534732 /nfs/dbraw/zinc/53/47/32/573534732.db2.gz GYYZQBIVXBUNEF-LURJTMIESA-N 1 1 158.201 -1.201 10 0 AAAEMO CCOC(=O)[C@@H]([NH3+])[C@H](O)COC 259499722 573543391 /nfs/dbraw/zinc/54/33/91/573543391.db2.gz ANKUPZTYHNUFMI-RITPCOANSA-N 1 1 177.200 -1.116 10 0 AAAEMO NC(=S)[C@H]1C[N@H+](CCO)CCO1 86656200 573547447 /nfs/dbraw/zinc/54/74/47/573547447.db2.gz UDEBMBVMBHGTQB-ZCFIWIBFSA-N 1 1 190.268 -1.034 10 0 AAAEMO NC(=S)[C@H]1C[N@@H+](CCO)CCO1 86656200 573547455 /nfs/dbraw/zinc/54/74/55/573547455.db2.gz UDEBMBVMBHGTQB-ZCFIWIBFSA-N 1 1 190.268 -1.034 10 0 AAAEMO NS(=O)(=O)NC[C@@H]1COCC[NH2+]1 236305188 573548531 /nfs/dbraw/zinc/54/85/31/573548531.db2.gz FTEFDTRPTYJERN-RXMQYKEDSA-N 1 1 195.244 -2.232 10 0 AAAEMO NC(=O)[C@H](N)C[NH2+]C1COC1 236308601 573548547 /nfs/dbraw/zinc/54/85/47/573548547.db2.gz UTZRFYHWDGAJNU-RXMQYKEDSA-N 1 1 159.189 -2.213 10 0 AAAEMO C[N@H+]1CC[C@H](NC(=O)C(N)=O)C1 258775766 573551867 /nfs/dbraw/zinc/55/18/67/573551867.db2.gz OOPYIUNBIWNNAO-YFKPBYRVSA-N 1 1 171.200 -1.708 10 0 AAAEMO C[N@H+]1CC[C@@H](C(=O)[C@@H](N)CO)C1 259112288 573556564 /nfs/dbraw/zinc/55/65/64/573556564.db2.gz IAUCWNMECPEXBV-RQJHMYQMSA-N 1 1 172.228 -1.173 10 0 AAAEMO C[N@H+]1CC[C@@H](NC(=O)C(N)=O)C1 258775764 573556619 /nfs/dbraw/zinc/55/66/19/573556619.db2.gz OOPYIUNBIWNNAO-RXMQYKEDSA-N 1 1 171.200 -1.708 10 0 AAAEMO C[N@H+]1CC[C@H](C(=O)[C@@H](N)CO)C1 259112281 573556708 /nfs/dbraw/zinc/55/67/08/573556708.db2.gz IAUCWNMECPEXBV-BQBZGAKWSA-N 1 1 172.228 -1.173 10 0 AAAEMO C[NH+]1CC(C[NH3+])(C(=O)[O-])C1 107397072 573557634 /nfs/dbraw/zinc/55/76/34/573557634.db2.gz AJTVSQSHUDZXCB-UHFFFAOYSA-N 1 1 144.174 -1.039 10 0 AAAEMO C[N@H+]1CC[C@@H](C(=O)[C@H](N)CO)C1 259112285 573558674 /nfs/dbraw/zinc/55/86/74/573558674.db2.gz IAUCWNMECPEXBV-RNFRBKRXSA-N 1 1 172.228 -1.173 10 0 AAAEMO C[N@H+]1CC[C@H](C(=O)[C@H](N)CO)C1 259112284 573558756 /nfs/dbraw/zinc/55/87/56/573558756.db2.gz IAUCWNMECPEXBV-NKWVEPMBSA-N 1 1 172.228 -1.173 10 0 AAAEMO Nc1cc(N2C[C@@H](O)[C@H](O)C2)nc[nH+]1 236348572 573563264 /nfs/dbraw/zinc/56/32/64/573563264.db2.gz NGZYMKSYGRZEDB-PHDIDXHHSA-N 1 1 196.210 -1.399 10 0 AAAEMO O[C@H](CN1CCOCC1)C1C[NH2+]C1 259511463 573563886 /nfs/dbraw/zinc/56/38/86/573563886.db2.gz ZPSVVXLYLGWWTD-SECBINFHSA-N 1 1 186.255 -1.101 10 0 AAAEMO Nc1cc(N2C[C@H](O)[C@@H](O)C2)nc[nH+]1 236348721 573563993 /nfs/dbraw/zinc/56/39/93/573563993.db2.gz NGZYMKSYGRZEDB-WDSKDSINSA-N 1 1 196.210 -1.399 10 0 AAAEMO O[C@@H](CN1CCOCC1)C1C[NH2+]C1 259511465 573565050 /nfs/dbraw/zinc/56/50/50/573565050.db2.gz ZPSVVXLYLGWWTD-VIFPVBQESA-N 1 1 186.255 -1.101 10 0 AAAEMO CN[C@H](NN)[C@@H]1CC[N@@H+](C)C1 259113202 573571643 /nfs/dbraw/zinc/57/16/43/573571643.db2.gz FWPBEZXDZCYFDN-RNFRBKRXSA-N 1 1 158.249 -1.053 10 0 AAAEMO Nc1cc[nH+]c(N2C[C@@H](O)[C@H](O)C2)n1 236356237 573570995 /nfs/dbraw/zinc/57/09/95/573570995.db2.gz MDFXXWZBRKEERG-PHDIDXHHSA-N 1 1 196.210 -1.399 10 0 AAAEMO COC[C@@H](N)C(=O)NCC1C[NH2+]C1 308633796 573571888 /nfs/dbraw/zinc/57/18/88/573571888.db2.gz BVPOCSNQPAAHPC-SSDOTTSWSA-N 1 1 187.243 -1.704 10 0 AAAEMO COC(=O)[C@](C)(O)CNCCC[NH3+] 130509754 573571949 /nfs/dbraw/zinc/57/19/49/573571949.db2.gz QJUPLVFIHMOIAV-MRVPVSSYSA-N 1 1 190.243 -1.151 10 0 AAAEMO COC[C@@H](N)C(=O)NC[C@@H](C)C[NH3+] 308634584 573572051 /nfs/dbraw/zinc/57/20/51/573572051.db2.gz BYZMFZVNIIGZGY-NKWVEPMBSA-N 1 1 189.259 -1.329 10 0 AAAEMO COC[C@H](N)C(=O)NCC1C[NH2+]C1 308633798 573572521 /nfs/dbraw/zinc/57/25/21/573572521.db2.gz BVPOCSNQPAAHPC-ZETCQYMHSA-N 1 1 187.243 -1.704 10 0 AAAEMO COC(=O)[C@@](C)(O)CNCCC[NH3+] 130510027 573574806 /nfs/dbraw/zinc/57/48/06/573574806.db2.gz QJUPLVFIHMOIAV-QMMMGPOBSA-N 1 1 190.243 -1.151 10 0 AAAEMO CN[C@H](NN)[C@H]1CC[N@@H+](C)C1 259113199 573574463 /nfs/dbraw/zinc/57/44/63/573574463.db2.gz FWPBEZXDZCYFDN-NKWVEPMBSA-N 1 1 158.249 -1.053 10 0 AAAEMO NC(=O)[C@H]1C[C@H](O)C[N@H+]1CCCO 308401432 573579197 /nfs/dbraw/zinc/57/91/97/573579197.db2.gz IPSYAVBRPDKOMO-NKWVEPMBSA-N 1 1 188.227 -1.711 10 0 AAAEMO NC(=O)[C@@H]1C[C@@H](O)C[N@H+]1CCCO 308401438 573580058 /nfs/dbraw/zinc/58/00/58/573580058.db2.gz IPSYAVBRPDKOMO-RQJHMYQMSA-N 1 1 188.227 -1.711 10 0 AAAEMO CN(C)C[C@@H](O)c1c[n+](C)n[nH]1 642832925 573580280 /nfs/dbraw/zinc/58/02/80/573580280.db2.gz FHTBFNSCNZSDNZ-SSDOTTSWSA-N 1 1 171.224 -1.872 10 0 AAAEMO NC(=O)[C@H]1C[C@@H](O)C[N@H+]1CCCO 308401435 573580475 /nfs/dbraw/zinc/58/04/75/573580475.db2.gz IPSYAVBRPDKOMO-RNFRBKRXSA-N 1 1 188.227 -1.711 10 0 AAAEMO NC(=O)C(N)=C1CSC(N)=[NH+]N1 215278556 573582889 /nfs/dbraw/zinc/58/28/89/573582889.db2.gz JJEDEQCYNLHNGT-GSVOUGTGSA-N 1 1 187.228 -1.784 10 0 AAAEMO C[C@@H](NC(=O)C[NH2+]CC(N)=O)C1CC1 308638415 573580842 /nfs/dbraw/zinc/58/08/42/573580842.db2.gz DBICEHGJJWDTQF-ZCFIWIBFSA-N 1 1 199.254 -1.024 10 0 AAAEMO COC[C@H](N)C(=O)N(C)C1C[NH2+]C1 308639581 573581548 /nfs/dbraw/zinc/58/15/48/573581548.db2.gz DIXOQFJQAZIWHY-ZETCQYMHSA-N 1 1 187.243 -1.610 10 0 AAAEMO NC(=O)C(N)=C1CSC(N)=[NH+]N1 215278507 573582592 /nfs/dbraw/zinc/58/25/92/573582592.db2.gz JJEDEQCYNLHNGT-VKHMYHEASA-N 1 1 187.228 -1.784 10 0 AAAEMO COC[C@@H](N)C(=O)N(C)C1C[NH2+]C1 308639580 573583292 /nfs/dbraw/zinc/58/32/92/573583292.db2.gz DIXOQFJQAZIWHY-SSDOTTSWSA-N 1 1 187.243 -1.610 10 0 AAAEMO C[C@H](NC(=O)C[NH2+]CC(N)=O)C1CC1 308638414 573584843 /nfs/dbraw/zinc/58/48/43/573584843.db2.gz DBICEHGJJWDTQF-LURJTMIESA-N 1 1 199.254 -1.024 10 0 AAAEMO O=C1C[C@H]([C@@H](O)CO)[NH2+]CCN1 144497854 573589601 /nfs/dbraw/zinc/58/96/01/573589601.db2.gz DJCXIUCFKOCNSA-RITPCOANSA-N 1 1 174.200 -2.182 10 0 AAAEMO CNC(=O)C[N@@H+]1C[C@H](O)[C@@H](OC)C1 686243449 573591932 /nfs/dbraw/zinc/59/19/32/573591932.db2.gz OAECAWGDPOCZPN-BQBZGAKWSA-N 1 1 188.227 -1.576 10 0 AAAEMO CNC(=O)C[N@H+]1C[C@H](O)[C@@H](OC)C1 686243449 573591939 /nfs/dbraw/zinc/59/19/39/573591939.db2.gz OAECAWGDPOCZPN-BQBZGAKWSA-N 1 1 188.227 -1.576 10 0 AAAEMO NC(=O)CC[N@H+]1C[C@@H](O)C[C@H]1CO 308405664 573593697 /nfs/dbraw/zinc/59/36/97/573593697.db2.gz LMIWVKYNHOFMOK-BQBZGAKWSA-N 1 1 188.227 -1.711 10 0 AAAEMO NC(=O)CC[N@H+]1C[C@H](O)C[C@H]1CO 308405665 573595713 /nfs/dbraw/zinc/59/57/13/573595713.db2.gz LMIWVKYNHOFMOK-NKWVEPMBSA-N 1 1 188.227 -1.711 10 0 AAAEMO NC(=O)CC[N@H+]1C[C@H](O)C[C@@H]1CO 308405666 573595742 /nfs/dbraw/zinc/59/57/42/573595742.db2.gz LMIWVKYNHOFMOK-RNFRBKRXSA-N 1 1 188.227 -1.711 10 0 AAAEMO NCC(=O)N(CC[NH3+])c1ncccn1 308641491 573596038 /nfs/dbraw/zinc/59/60/38/573596038.db2.gz DZIOHACGGLRWHZ-UHFFFAOYSA-N 1 1 195.226 -1.273 10 0 AAAEMO Nc1nc(N2C[C@H](O)[C@@H](O)C2)cc[nH+]1 236385645 573596568 /nfs/dbraw/zinc/59/65/68/573596568.db2.gz NVTOQBYVYUVONO-WDSKDSINSA-N 1 1 196.210 -1.399 10 0 AAAEMO CNC(=O)C[N@@H+]1C[C@H](O)[C@H](OC)C1 686243450 573597563 /nfs/dbraw/zinc/59/75/63/573597563.db2.gz OAECAWGDPOCZPN-NKWVEPMBSA-N 1 1 188.227 -1.576 10 0 AAAEMO CNC(=O)C[N@H+]1C[C@H](O)[C@H](OC)C1 686243450 573597569 /nfs/dbraw/zinc/59/75/69/573597569.db2.gz OAECAWGDPOCZPN-NKWVEPMBSA-N 1 1 188.227 -1.576 10 0 AAAEMO CNC(=O)C[N@H+]1C[C@H](OC)[C@H](O)C1 686243451 573601465 /nfs/dbraw/zinc/60/14/65/573601465.db2.gz OAECAWGDPOCZPN-RQJHMYQMSA-N 1 1 188.227 -1.576 10 0 AAAEMO CNC(=O)C[N@@H+]1C[C@H](OC)[C@H](O)C1 686243451 573601471 /nfs/dbraw/zinc/60/14/71/573601471.db2.gz OAECAWGDPOCZPN-RQJHMYQMSA-N 1 1 188.227 -1.576 10 0 AAAEMO C[C@@H](C(N)=O)[N@H+]1CC[C@@H](O)C1 78746939 573604673 /nfs/dbraw/zinc/60/46/73/573604673.db2.gz IMKUKYVTCFEWFM-NTSWFWBYSA-N 1 1 158.201 -1.073 10 0 AAAEMO Cc1cc(C[NH2+]C[C@H](O)C(N)=O)on1 308647824 573605235 /nfs/dbraw/zinc/60/52/35/573605235.db2.gz IGIXBJUYDQEXPZ-ZETCQYMHSA-N 1 1 199.210 -1.081 10 0 AAAEMO OC[C@@H]1[C@H](O)[C@@H](O)C[N@H+]1CC1CC1 142775761 573612772 /nfs/dbraw/zinc/61/27/72/573612772.db2.gz SPPKZKQXTFBLLK-VGMNWLOBSA-N 1 1 187.239 -1.205 10 0 AAAEMO COC(=O)N1CC([NH3+])(C(N)=O)C1 215290429 573615335 /nfs/dbraw/zinc/61/53/35/573615335.db2.gz GDLKKHWLYWXDDQ-UHFFFAOYSA-N 1 1 173.172 -1.749 10 0 AAAEMO [NH3+]C[C@@]1(O)CCN(CCO)C1 107456279 573615524 /nfs/dbraw/zinc/61/55/24/573615524.db2.gz MRAACYOLHFGRPT-ZETCQYMHSA-N 1 1 160.217 -1.626 10 0 AAAEMO C[N@H+](CCn1cc(N)cn1)CC(N)=O 50614674 573619484 /nfs/dbraw/zinc/61/94/84/573619484.db2.gz HYJKZQHTLCIJKI-UHFFFAOYSA-N 1 1 197.242 -1.118 10 0 AAAEMO C[N@@H+](CCn1cc(N)cn1)CC(N)=O 50614674 573619492 /nfs/dbraw/zinc/61/94/92/573619492.db2.gz HYJKZQHTLCIJKI-UHFFFAOYSA-N 1 1 197.242 -1.118 10 0 AAAEMO Cc1cc(=O)[nH]c(N[NH+]=C(N)N)n1 238451732 573621195 /nfs/dbraw/zinc/62/11/95/573621195.db2.gz HXONFZAPTZYHRW-UHFFFAOYSA-N 1 1 182.187 -1.112 10 0 AAAEMO [NH3+]C[C@@]1(O)CCCN(CCO)C1 107458630 573621306 /nfs/dbraw/zinc/62/13/06/573621306.db2.gz WERVCUCLUUZBJR-QMMMGPOBSA-N 1 1 174.244 -1.236 10 0 AAAEMO [NH3+]C[C@]1(O)CCCN(CCO)C1 107458632 573624240 /nfs/dbraw/zinc/62/42/40/573624240.db2.gz WERVCUCLUUZBJR-MRVPVSSYSA-N 1 1 174.244 -1.236 10 0 AAAEMO C[N@@H+](CCO)C[C@@H](O)CO 96465056 573626382 /nfs/dbraw/zinc/62/63/82/573626382.db2.gz OMAZOQJFCULQBG-ZCFIWIBFSA-N 1 1 149.190 -1.736 10 0 AAAEMO C[C@@H]1C[C@@]([NH3+])(C(N)=O)CS1(=O)=O 215294721 573633049 /nfs/dbraw/zinc/63/30/49/573633049.db2.gz KXMRGEARUMTGEQ-XINAWCOVSA-N 1 1 192.240 -1.624 10 0 AAAEMO COC(=O)[C@](C)(O)C[NH2+]C1COC1 130638533 573633559 /nfs/dbraw/zinc/63/35/59/573633559.db2.gz DSYHGTHAQMUWOS-MRVPVSSYSA-N 1 1 189.211 -1.101 10 0 AAAEMO COC(=O)[C@@](C)(O)C[NH2+]C1COC1 130638703 573633636 /nfs/dbraw/zinc/63/36/36/573633636.db2.gz DSYHGTHAQMUWOS-QMMMGPOBSA-N 1 1 189.211 -1.101 10 0 AAAEMO NC(=O)C[C@]1(N)CC[N@H+](CCO)C1 215299353 573634109 /nfs/dbraw/zinc/63/41/09/573634109.db2.gz HDZSJPPRGPMXMI-MRVPVSSYSA-N 1 1 187.243 -1.743 10 0 AAAEMO NC(=O)C[C@]1(N)CC[N@@H+](CCO)C1 215299353 573634112 /nfs/dbraw/zinc/63/41/12/573634112.db2.gz HDZSJPPRGPMXMI-MRVPVSSYSA-N 1 1 187.243 -1.743 10 0 AAAEMO CNC(=O)C[NH2+]Cc1cnc(N)nc1 308651133 573637127 /nfs/dbraw/zinc/63/71/27/573637127.db2.gz KNKNKDWJOZLHJD-UHFFFAOYSA-N 1 1 195.226 -1.106 10 0 AAAEMO C[C@@H]1CN(C[C@H](N)C(N)=O)CC[NH2+]1 215309054 573644466 /nfs/dbraw/zinc/64/44/66/573644466.db2.gz VUCVBYLNQCDTEK-RQJHMYQMSA-N 1 1 186.259 -1.907 10 0 AAAEMO C[NH+]1CC(C(=O)[O-])(N2CC[NH2+]CC2)C1 257845566 573640994 /nfs/dbraw/zinc/64/09/94/573640994.db2.gz LKEYEIQPEBIUMI-UHFFFAOYSA-N 1 1 199.254 -1.340 10 0 AAAEMO C[C@H]1[NH+]=C(NN)[C@H](O)[C@@H](O)[C@@H]1O 238463788 573642781 /nfs/dbraw/zinc/64/27/81/573642781.db2.gz PHISFBZZDKKORQ-SQOUGZDYSA-N 1 1 175.188 -2.667 10 0 AAAEMO C[C@@H](O)[C@H](O)C(=O)C[NH3+] 238463698 573644737 /nfs/dbraw/zinc/64/47/37/573644737.db2.gz PPFTYFJBDQDNLS-WUJLRWPWSA-N 1 1 133.147 -1.744 10 0 AAAEMO C[C@H]1CN(C[C@H](N)C(N)=O)CC[NH2+]1 215309092 573646979 /nfs/dbraw/zinc/64/69/79/573646979.db2.gz VUCVBYLNQCDTEK-BQBZGAKWSA-N 1 1 186.259 -1.907 10 0 AAAEMO [NH3+][C@H]1CNCC[C@@H]1CO 257840624 573651333 /nfs/dbraw/zinc/65/13/33/573651333.db2.gz NTWVGHMBPWQQOJ-RITPCOANSA-N 1 1 130.191 -1.085 10 0 AAAEMO [NH3+][C@@H]1CNCC[C@@H]1CO 257840623 573649625 /nfs/dbraw/zinc/64/96/25/573649625.db2.gz NTWVGHMBPWQQOJ-PHDIDXHHSA-N 1 1 130.191 -1.085 10 0 AAAEMO [NH3+][C@H]1CNCC[C@H]1CO 257840625 573650492 /nfs/dbraw/zinc/65/04/92/573650492.db2.gz NTWVGHMBPWQQOJ-WDSKDSINSA-N 1 1 130.191 -1.085 10 0 AAAEMO [NH3+][C@@H]1CNCC[C@H]1CO 257840622 573650556 /nfs/dbraw/zinc/65/05/56/573650556.db2.gz NTWVGHMBPWQQOJ-NTSWFWBYSA-N 1 1 130.191 -1.085 10 0 AAAEMO C[C@H](O)[C@@H](O)C(=O)C[NH3+] 238471112 573654070 /nfs/dbraw/zinc/65/40/70/573654070.db2.gz PPFTYFJBDQDNLS-WVZVXSGGSA-N 1 1 133.147 -1.744 10 0 AAAEMO C[C@H](N[C@@H](C)[C@H](O)CO)C1C[NH2+]C1 686248280 573659857 /nfs/dbraw/zinc/65/98/57/573659857.db2.gz HHOUMZMDVJWVLO-ACLDMZEESA-N 1 1 188.271 -1.074 10 0 AAAEMO C[C@H](N[C@H](C)C1C[NH2+]C1)[C@@H](O)CO 686248282 573662501 /nfs/dbraw/zinc/66/25/01/573662501.db2.gz HHOUMZMDVJWVLO-FJXKBIBVSA-N 1 1 188.271 -1.074 10 0 AAAEMO CN(CC(N)=O)[C@@H]1C[NH2+]CCC1=O 215320866 573670004 /nfs/dbraw/zinc/67/00/04/573670004.db2.gz YNRVVAWURZXBAW-ZCFIWIBFSA-N 1 1 185.227 -1.666 10 0 AAAEMO CN(C)CC(=O)N(C)C[C@@H](O)C[NH3+] 308412375 573671227 /nfs/dbraw/zinc/67/12/27/573671227.db2.gz PAAFOGYCKXWAMC-ZETCQYMHSA-N 1 1 189.259 -1.674 10 0 AAAEMO [NH3+]C1(C(=O)NCc2nnc[nH]2)CC1 83835051 573673448 /nfs/dbraw/zinc/67/34/48/573673448.db2.gz OFGJEYQYUMVWEP-UHFFFAOYSA-N 1 1 181.199 -1.088 10 0 AAAEMO CC(=O)O[C@@H]1NC(=O)[C@@H]1[NH3+] 144688874 573674937 /nfs/dbraw/zinc/67/49/37/573674937.db2.gz KTIXRADTIPRGDB-UCORVYFPSA-N 1 1 144.130 -1.667 10 0 AAAEMO CC(=O)O[C@H]1NC(=O)[C@@H]1[NH3+] 144688658 573675063 /nfs/dbraw/zinc/67/50/63/573675063.db2.gz KTIXRADTIPRGDB-WVZVXSGGSA-N 1 1 144.130 -1.667 10 0 AAAEMO [NH3+]C1(C(=O)NCCc2nc[nH]n2)CC1 83836404 573680672 /nfs/dbraw/zinc/68/06/72/573680672.db2.gz XZLUZMWAMLTCPP-UHFFFAOYSA-N 1 1 195.226 -1.045 10 0 AAAEMO C[C@@H](C[NH3+])NC(=O)CNC(=O)CN 308669307 573683200 /nfs/dbraw/zinc/68/32/00/573683200.db2.gz URGQETVCCVNZTI-YFKPBYRVSA-N 1 1 188.231 -2.475 10 0 AAAEMO CN(C[C@H](O)C[NH3+])C(=O)c1ccn[nH]1 308673373 573683321 /nfs/dbraw/zinc/68/33/21/573683321.db2.gz VOHBOICACHPILY-ZCFIWIBFSA-N 1 1 198.226 -1.199 10 0 AAAEMO C[N@@H+]1CC[C@@H](NC(=O)[C@@H](N)CO)C1 258882447 573686835 /nfs/dbraw/zinc/68/68/35/573686835.db2.gz GXHSGHHVPKCFKN-RQJHMYQMSA-N 1 1 187.243 -1.874 10 0 AAAEMO C[N@H+]1CC[C@@H](NC(=O)[C@@H](N)CO)C1 258882447 573686844 /nfs/dbraw/zinc/68/68/44/573686844.db2.gz GXHSGHHVPKCFKN-RQJHMYQMSA-N 1 1 187.243 -1.874 10 0 AAAEMO C[N@@H+]1CC[C@@H](NC(=O)[C@H](N)CO)C1 258882445 573687059 /nfs/dbraw/zinc/68/70/59/573687059.db2.gz GXHSGHHVPKCFKN-RNFRBKRXSA-N 1 1 187.243 -1.874 10 0 AAAEMO C[N@H+]1CC[C@@H](NC(=O)[C@H](N)CO)C1 258882445 573687064 /nfs/dbraw/zinc/68/70/64/573687064.db2.gz GXHSGHHVPKCFKN-RNFRBKRXSA-N 1 1 187.243 -1.874 10 0 AAAEMO C[N@@H+]1CC[C@H](NC(=O)[C@@H](N)CO)C1 258882435 573688202 /nfs/dbraw/zinc/68/82/02/573688202.db2.gz GXHSGHHVPKCFKN-BQBZGAKWSA-N 1 1 187.243 -1.874 10 0 AAAEMO C[N@H+]1CC[C@H](NC(=O)[C@@H](N)CO)C1 258882435 573688206 /nfs/dbraw/zinc/68/82/06/573688206.db2.gz GXHSGHHVPKCFKN-BQBZGAKWSA-N 1 1 187.243 -1.874 10 0 AAAEMO CS(=O)(=O)N1CCOC[C@@H]1[NH3+] 83875970 573688445 /nfs/dbraw/zinc/68/84/45/573688445.db2.gz CNNDCAISSGFETM-RXMQYKEDSA-N 1 1 180.229 -1.437 10 0 AAAEMO CS(=O)(=O)N1CCOC[C@H]1[NH3+] 83875974 573688477 /nfs/dbraw/zinc/68/84/77/573688477.db2.gz CNNDCAISSGFETM-YFKPBYRVSA-N 1 1 180.229 -1.437 10 0 AAAEMO C[C@@H](O)CNC(=O)[C@H]1COCC[NH2+]1 83872427 573689558 /nfs/dbraw/zinc/68/95/58/573689558.db2.gz JYRQXGQBLDMMCR-RNFRBKRXSA-N 1 1 188.227 -1.528 10 0 AAAEMO C[C@@H](O)CNC(=O)[C@@H]1COCC[NH2+]1 83872423 573690276 /nfs/dbraw/zinc/69/02/76/573690276.db2.gz JYRQXGQBLDMMCR-RQJHMYQMSA-N 1 1 188.227 -1.528 10 0 AAAEMO CN1CCN(C[C@@H](O)[C@H]2CC[NH2+]2)CC1 259165701 573690359 /nfs/dbraw/zinc/69/03/59/573690359.db2.gz HPMRCNBRTFPHLQ-NXEZZACHSA-N 1 1 199.298 -1.043 10 0 AAAEMO C[C@@H](CO)NC(=O)[C@@H]1COCC[NH2+]1 83872428 573690474 /nfs/dbraw/zinc/69/04/74/573690474.db2.gz DVCUOEPOTHVAGX-BQBZGAKWSA-N 1 1 188.227 -1.528 10 0 AAAEMO C[C@H](CO)NC(=O)[C@@H]1COCC[NH2+]1 83872430 573691315 /nfs/dbraw/zinc/69/13/15/573691315.db2.gz DVCUOEPOTHVAGX-RQJHMYQMSA-N 1 1 188.227 -1.528 10 0 AAAEMO CCCNC(=O)CNC(CN)C[NH3+] 308675933 573691326 /nfs/dbraw/zinc/69/13/26/573691326.db2.gz WDXKGGILYJEUFF-UHFFFAOYSA-N 1 1 188.275 -1.612 10 0 AAAEMO CON(C)C(=O)[C@@H]1COCC[NH2+]1 83873143 573691449 /nfs/dbraw/zinc/69/14/49/573691449.db2.gz HMEYPOJKKKKGBN-LURJTMIESA-N 1 1 174.200 -1.005 10 0 AAAEMO CN1CCN(C[C@@H](O)[C@@H]2CC[NH2+]2)CC1 259165709 573691685 /nfs/dbraw/zinc/69/16/85/573691685.db2.gz HPMRCNBRTFPHLQ-VHSXEESVSA-N 1 1 199.298 -1.043 10 0 AAAEMO C[C@H]1CN(C)CCN1[C@@H](C[NH3+])CO 235637586 573691720 /nfs/dbraw/zinc/69/17/20/573691720.db2.gz LKMNIJSWKPVBEY-IUCAKERBSA-N 1 1 187.287 -1.058 10 0 AAAEMO C[C@@H](CO)NC(=O)[C@H]1COCC[NH2+]1 83872432 573692785 /nfs/dbraw/zinc/69/27/85/573692785.db2.gz DVCUOEPOTHVAGX-NKWVEPMBSA-N 1 1 188.227 -1.528 10 0 AAAEMO C[N@H+](CCO)CC(=O)NCC(N)=O 308418652 573694018 /nfs/dbraw/zinc/69/40/18/573694018.db2.gz NYVPHADDCRSUKQ-UHFFFAOYSA-N 1 1 189.215 -2.488 10 0 AAAEMO C[N@@H+](CCO)CC(=O)NCC(N)=O 308418652 573694027 /nfs/dbraw/zinc/69/40/27/573694027.db2.gz NYVPHADDCRSUKQ-UHFFFAOYSA-N 1 1 189.215 -2.488 10 0 AAAEMO C[C@H](CO)NC(=O)[C@H]1COCC[NH2+]1 83872434 573694342 /nfs/dbraw/zinc/69/43/42/573694342.db2.gz DVCUOEPOTHVAGX-RNFRBKRXSA-N 1 1 188.227 -1.528 10 0 AAAEMO CNC(=O)C[C@H]([NH3+])C(=O)NC 75835225 573701970 /nfs/dbraw/zinc/70/19/70/573701970.db2.gz QSKAIWSUSJMSLG-BYPYZUCNSA-N 1 1 159.189 -1.804 10 0 AAAEMO C1CNC2=NO[C@@H]3C[NH2+]C[C@@]23CN1 238013978 573703304 /nfs/dbraw/zinc/70/33/04/573703304.db2.gz YZRYIVFUQSSXHL-HTRCEHHLSA-N 1 1 182.227 -1.519 10 0 AAAEMO CC(=O)NCC[N@H+](C)C(CO)CO 393552595 573703487 /nfs/dbraw/zinc/70/34/87/573703487.db2.gz VRLJKWSOHSYTAO-UHFFFAOYSA-N 1 1 190.243 -1.593 10 0 AAAEMO C1CNC2=NO[C@H]3C[NH2+]C[C@]23CN1 238014007 573707333 /nfs/dbraw/zinc/70/73/33/573707333.db2.gz YZRYIVFUQSSXHL-XPUUQOCRSA-N 1 1 182.227 -1.519 10 0 AAAEMO C[C@H](O)[C@@H]1C[N@H+]2C[C@@H](O)C[C@@H]2CN1 238477762 573708073 /nfs/dbraw/zinc/70/80/73/573708073.db2.gz KQZJHCIGEBYPFC-KZVJFYERSA-N 1 1 186.255 -1.226 10 0 AAAEMO O[C@@H]1C[NH+](CCF)C[C@H]1O 236541824 573708920 /nfs/dbraw/zinc/70/89/20/573708920.db2.gz VITKYXUUGKPRIQ-PHDIDXHHSA-N 1 1 149.165 -1.007 10 0 AAAEMO C[NH2+][C@@H](C)CNC(=O)[C@H](N)COC 308680487 573715716 /nfs/dbraw/zinc/71/57/16/573715716.db2.gz XKUXZKVIBJROEK-NKWVEPMBSA-N 1 1 189.259 -1.316 10 0 AAAEMO C[C@@H](NC(CO)CO)C1C[NH2+]C1 686249915 573715865 /nfs/dbraw/zinc/71/58/65/573715865.db2.gz PLPVKYSSIHKHQP-ZCFIWIBFSA-N 1 1 174.244 -1.463 10 0 AAAEMO C[C@H](NC(CO)CO)C1C[NH2+]C1 686249914 573716379 /nfs/dbraw/zinc/71/63/79/573716379.db2.gz PLPVKYSSIHKHQP-LURJTMIESA-N 1 1 174.244 -1.463 10 0 AAAEMO C[NH2+][C@H](C)CNC(=O)[C@H](N)COC 308680489 573716998 /nfs/dbraw/zinc/71/69/98/573716998.db2.gz XKUXZKVIBJROEK-RNFRBKRXSA-N 1 1 189.259 -1.316 10 0 AAAEMO C[C@H](NC[C@H](O)CO)C1C[NH2+]C1 686249913 573717113 /nfs/dbraw/zinc/71/71/13/573717113.db2.gz PKXPZRMQWWISFT-XPUUQOCRSA-N 1 1 174.244 -1.463 10 0 AAAEMO C[C@H](NC[C@@H](O)CO)C1C[NH2+]C1 686249911 573717280 /nfs/dbraw/zinc/71/72/80/573717280.db2.gz PKXPZRMQWWISFT-POYBYMJQSA-N 1 1 174.244 -1.463 10 0 AAAEMO C[C@@H](NC[C@H](O)CO)C1C[NH2+]C1 686249912 573717343 /nfs/dbraw/zinc/71/73/43/573717343.db2.gz PKXPZRMQWWISFT-SVRRBLITSA-N 1 1 174.244 -1.463 10 0 AAAEMO C[NH2+][C@H](C)CNC(=O)[C@@H](N)COC 308680490 573718393 /nfs/dbraw/zinc/71/83/93/573718393.db2.gz XKUXZKVIBJROEK-RQJHMYQMSA-N 1 1 189.259 -1.316 10 0 AAAEMO COC[C@@H](N)C(=O)NCC(C)(C)[NH3+] 308682039 573720109 /nfs/dbraw/zinc/72/01/09/573720109.db2.gz XXFLBUDKCQKFAB-ZCFIWIBFSA-N 1 1 189.259 -1.186 10 0 AAAEMO C[N@@H+]1C[C@@H]2NC(=O)N[C@@H]2C1 108281122 573721588 /nfs/dbraw/zinc/72/15/88/573721588.db2.gz ZIZPIRUIYPNRLE-SYDPRGILSA-N 1 1 141.174 -1.018 10 0 AAAEMO NS(=O)(=O)N[C@H]1CCC[NH2+]1 257855758 573722105 /nfs/dbraw/zinc/72/21/05/573722105.db2.gz ANYSGRVEZBMKHN-BYPYZUCNSA-N 1 1 165.218 -1.511 10 0 AAAEMO NS(=O)(=O)N[C@@H]1CCC[NH2+]1 257855760 573722624 /nfs/dbraw/zinc/72/26/24/573722624.db2.gz ANYSGRVEZBMKHN-SCSAIBSYSA-N 1 1 165.218 -1.511 10 0 AAAEMO C[C@]1(CCO)[NH2+]CCNC1=O 142968956 573725945 /nfs/dbraw/zinc/72/59/45/573725945.db2.gz XWCRILDQUYPZPW-SSDOTTSWSA-N 1 1 158.201 -1.153 10 0 AAAEMO Cn1ncnc1Cn1cnc(C[NH3+])n1 83975848 573729363 /nfs/dbraw/zinc/72/93/63/573729363.db2.gz HTTPMLYDYLGLAY-UHFFFAOYSA-N 1 1 193.214 -1.086 10 0 AAAEMO N=c1[nH]cc(C[NH2+]C[C@H](O)CO)o1 393558666 573734470 /nfs/dbraw/zinc/73/44/70/573734470.db2.gz VFMQZQKVJBXKJX-YFKPBYRVSA-N 1 1 187.199 -1.470 10 0 AAAEMO C[N@H+]1CC[C@]2(CNC(=O)CN2)C1 108288012 573733437 /nfs/dbraw/zinc/73/34/37/573733437.db2.gz BVWZRFLNSLPVPL-QMMMGPOBSA-N 1 1 169.228 -1.220 10 0 AAAEMO OC[C@H]1O[C@@H]2C[NH2+]C[C@H]1O2 144737375 573734069 /nfs/dbraw/zinc/73/40/69/573734069.db2.gz LQPGODDOSFMBMQ-HSUXUTPPSA-N 1 1 145.158 -1.308 10 0 AAAEMO NC(=O)[C@H]1CC[N@@H+](C[C@H](O)CO)C1 308430810 573740235 /nfs/dbraw/zinc/74/02/35/573740235.db2.gz ZNEPWDHDPDVBRR-BQBZGAKWSA-N 1 1 188.227 -1.853 10 0 AAAEMO NC(=O)[C@H]1CC[N@@H+](C[C@@H](O)CO)C1 308430812 573740406 /nfs/dbraw/zinc/74/04/06/573740406.db2.gz ZNEPWDHDPDVBRR-NKWVEPMBSA-N 1 1 188.227 -1.853 10 0 AAAEMO [NH3+]CNS(=O)(=O)NC1CCC1 257859058 573741650 /nfs/dbraw/zinc/74/16/50/573741650.db2.gz BFOHTBGTVSIXAD-UHFFFAOYSA-N 1 1 179.245 -1.121 10 0 AAAEMO COC(=O)N1CC[NH2+]C[C@H]1C(N)=O 84023458 573748540 /nfs/dbraw/zinc/74/85/40/573748540.db2.gz CUMYPQDCPKPLRQ-YFKPBYRVSA-N 1 1 187.199 -1.488 10 0 AAAEMO CCC1(O)C[NH+](C[C@@H](O)CO)C1 122467445 573749561 /nfs/dbraw/zinc/74/95/61/573749561.db2.gz AWDKTOMEZZCZQS-SSDOTTSWSA-N 1 1 175.228 -1.204 10 0 AAAEMO CCC(=O)N1CC[NH2+]C[C@@H]1C(N)=O 84023174 573749563 /nfs/dbraw/zinc/74/95/63/573749563.db2.gz OVGIMGSCHLIJSX-ZCFIWIBFSA-N 1 1 185.227 -1.318 10 0 AAAEMO C[NH2+]CC1=C(N)C=NS1(=O)=O 257864973 573751903 /nfs/dbraw/zinc/75/19/03/573751903.db2.gz DDTUPXLYAGQAJG-UHFFFAOYSA-N 1 1 175.213 -1.210 10 0 AAAEMO C[C@H]1[NH2+]CCN(C[C@H](O)CO)C1=O 122473847 573752874 /nfs/dbraw/zinc/75/28/74/573752874.db2.gz DZPHTWJHHLWFMY-RQJHMYQMSA-N 1 1 188.227 -1.840 10 0 AAAEMO O=C1C[NH2+]CCN1C[C@H](O)CO 122471781 573753052 /nfs/dbraw/zinc/75/30/52/573753052.db2.gz CDLHGUVLRIZYIV-LURJTMIESA-N 1 1 174.200 -2.229 10 0 AAAEMO C[C@@H]1[NH2+][C@@H](CC(N)=O)CCNC1=O 215362613 573768854 /nfs/dbraw/zinc/76/88/54/573768854.db2.gz MIJXEUXKFZWNKB-NTSWFWBYSA-N 1 1 185.227 -1.272 10 0 AAAEMO CC(=O)NC(=O)CNCC[NH+](C)C 308434969 573771540 /nfs/dbraw/zinc/77/15/40/573771540.db2.gz VTVUJYKZOFAMKY-UHFFFAOYSA-N 1 1 187.243 -1.200 10 0 AAAEMO O=S1(=O)C=C[C@H]([NH2+]CCO)C1 84130548 573776089 /nfs/dbraw/zinc/77/60/89/573776089.db2.gz FBAFHQQXFRXQIS-LURJTMIESA-N 1 1 177.225 -1.121 10 0 AAAEMO O=S1(=O)C=C[C@@H]([NH2+]CCO)C1 84130544 573777191 /nfs/dbraw/zinc/77/71/91/573777191.db2.gz FBAFHQQXFRXQIS-ZCFIWIBFSA-N 1 1 177.225 -1.121 10 0 AAAEMO NC1=CN=C(C[NH3+])S1(=O)=O 257875907 573779155 /nfs/dbraw/zinc/77/91/55/573779155.db2.gz JESBSUDJUHHVHE-UHFFFAOYSA-N 1 1 161.186 -1.470 10 0 AAAEMO CCN1CC[NH+](C(CO)CO)CC1 258947461 573784577 /nfs/dbraw/zinc/78/45/77/573784577.db2.gz LGRCNYYNXSTWDQ-UHFFFAOYSA-N 1 1 188.271 -1.023 10 0 AAAEMO CN1CC[NH2+][C@H](COCC(N)=O)C1 215406738 573785386 /nfs/dbraw/zinc/78/53/86/573785386.db2.gz ZLKHLQDYTRIGQZ-ZETCQYMHSA-N 1 1 187.243 -1.608 10 0 AAAEMO C[C@H](NCCn1ncnn1)C1C[NH2+]C1 686255204 573788255 /nfs/dbraw/zinc/78/82/55/573788255.db2.gz BXWPLPJLHBWPMB-ZETCQYMHSA-N 1 1 196.258 -1.129 10 0 AAAEMO NC(=O)C[C@H]1C[S@@](=O)CC[NH2+]1 215373353 573788412 /nfs/dbraw/zinc/78/84/12/573788412.db2.gz MAUXHPCQTISBAO-DYEAUMGKSA-N 1 1 176.241 -1.418 10 0 AAAEMO C[C@@H](NCCn1ncnn1)C1C[NH2+]C1 686255203 573788789 /nfs/dbraw/zinc/78/87/89/573788789.db2.gz BXWPLPJLHBWPMB-SSDOTTSWSA-N 1 1 196.258 -1.129 10 0 AAAEMO CN1CC[C@H]([NH2+]C[C@@H](N)CO)C1 259189520 573789066 /nfs/dbraw/zinc/78/90/66/573789066.db2.gz WMWQDSJKLAWKQX-SFYZADRCSA-N 1 1 173.260 -1.400 10 0 AAAEMO CN1CC[C@@H]([NH2+]C[C@@H](N)CO)C1 259189517 573789425 /nfs/dbraw/zinc/78/94/25/573789425.db2.gz WMWQDSJKLAWKQX-HTQZYQBOSA-N 1 1 173.260 -1.400 10 0 AAAEMO O=C1C[C@@H]([N@H+]2CC[C@H](O)C2)C(=O)N1 108379107 573789844 /nfs/dbraw/zinc/78/98/44/573789844.db2.gz NUVYPYURNMYKFT-NTSWFWBYSA-N 1 1 184.195 -1.532 10 0 AAAEMO CCC(=O)N1CC[NH2+]C[C@@H]1C(=O)NC 84211880 573790293 /nfs/dbraw/zinc/79/02/93/573790293.db2.gz UZXYSAVZCCUVIJ-SSDOTTSWSA-N 1 1 199.254 -1.057 10 0 AAAEMO NC(=O)C[C@@H]1C[S@](=O)CC[NH2+]1 215373396 573790398 /nfs/dbraw/zinc/79/03/98/573790398.db2.gz MAUXHPCQTISBAO-BLTYZCFWSA-N 1 1 176.241 -1.418 10 0 AAAEMO NC(=O)C[C@@H]1C[S@@](=O)CC[NH2+]1 215373434 573790504 /nfs/dbraw/zinc/79/05/04/573790504.db2.gz MAUXHPCQTISBAO-GCXOYZPQSA-N 1 1 176.241 -1.418 10 0 AAAEMO O=C1C[C@@H]([N@H+]2CC[C@@H](O)C2)C(=O)N1 108379104 573792048 /nfs/dbraw/zinc/79/20/48/573792048.db2.gz NUVYPYURNMYKFT-PHDIDXHHSA-N 1 1 184.195 -1.532 10 0 AAAEMO C=CC(=O)N1CC[NH2+]C[C@H]1C(=O)NC 84211894 573791674 /nfs/dbraw/zinc/79/16/74/573791674.db2.gz SZRCGXRFWKPKRO-ZETCQYMHSA-N 1 1 197.238 -1.281 10 0 AAAEMO CN1CC[C@H]([NH2+]C[C@H](N)CO)C1 259189521 573791923 /nfs/dbraw/zinc/79/19/23/573791923.db2.gz WMWQDSJKLAWKQX-YUMQZZPRSA-N 1 1 173.260 -1.400 10 0 AAAEMO CNC(=O)[C@@H]1C[NH2+]CCN1C(C)=O 84211869 573791978 /nfs/dbraw/zinc/79/19/78/573791978.db2.gz AAZXQDZSMFBJQK-ZETCQYMHSA-N 1 1 185.227 -1.447 10 0 AAAEMO CN1CC[C@@H]([NH2+]C[C@H](N)CO)C1 259189518 573793026 /nfs/dbraw/zinc/79/30/26/573793026.db2.gz WMWQDSJKLAWKQX-JGVFFNPUSA-N 1 1 173.260 -1.400 10 0 AAAEMO CCNC(=O)[C@@H]1C[NH2+]CCN1C(C)=O 84212283 573797538 /nfs/dbraw/zinc/79/75/38/573797538.db2.gz IAQSGVKOUDDETQ-QMMMGPOBSA-N 1 1 199.254 -1.057 10 0 AAAEMO C[NH2+]CC1=CC(N)=NS1(=O)=O 257880276 573812809 /nfs/dbraw/zinc/81/28/09/573812809.db2.gz HABJHOJYQUHJKD-UHFFFAOYSA-N 1 1 175.213 -1.210 10 0 AAAEMO NC(=O)NC(=O)C[NH2+]C1COC1 87195508 573816317 /nfs/dbraw/zinc/81/63/17/573816317.db2.gz ABBJBOGVGOESSX-UHFFFAOYSA-N 1 1 173.172 -1.830 10 0 AAAEMO O[C@@H]1COC[C@@H]1[NH2+]C1COC1 87195174 573817054 /nfs/dbraw/zinc/81/70/54/573817054.db2.gz GVQORCFJYYQNEG-NKWVEPMBSA-N 1 1 159.185 -1.266 10 0 AAAEMO C[C@@H]([NH2+]C1COC1)C(=O)NC(N)=O 87195583 573817658 /nfs/dbraw/zinc/81/76/58/573817658.db2.gz DAMJTIICRGVLHQ-SCSAIBSYSA-N 1 1 187.199 -1.442 10 0 AAAEMO O[C@H]1COC[C@H]1[NH2+]C1COC1 87195171 573819648 /nfs/dbraw/zinc/81/96/48/573819648.db2.gz GVQORCFJYYQNEG-RQJHMYQMSA-N 1 1 159.185 -1.266 10 0 AAAEMO O[C@H]1COC[C@@H]1[NH2+]C1COC1 87195172 573820376 /nfs/dbraw/zinc/82/03/76/573820376.db2.gz GVQORCFJYYQNEG-BQBZGAKWSA-N 1 1 159.185 -1.266 10 0 AAAEMO O=C(NC1COC1)[C@H]1COCC[NH2+]1 87195765 573823994 /nfs/dbraw/zinc/82/39/94/573823994.db2.gz XIFOGWLQDOXQIQ-SSDOTTSWSA-N 1 1 186.211 -1.510 10 0 AAAEMO C[C@H](C[N@H+](C)CCN)C(N)=O 41055596 573824018 /nfs/dbraw/zinc/82/40/18/573824018.db2.gz DCHYWBOPGXDZHJ-ZCFIWIBFSA-N 1 1 159.233 -1.002 10 0 AAAEMO C[C@H](C[N@@H+](C)CCN)C(N)=O 41055596 573824021 /nfs/dbraw/zinc/82/40/21/573824021.db2.gz DCHYWBOPGXDZHJ-ZCFIWIBFSA-N 1 1 159.233 -1.002 10 0 AAAEMO CN1CC[N@@H+](CCCO)C[C@@H]1CO 223552328 573828341 /nfs/dbraw/zinc/82/83/41/573828341.db2.gz GTBJBQYUBDJAFP-SECBINFHSA-N 1 1 188.271 -1.023 10 0 AAAEMO C[N@@H+]1CCN(CCCO)C[C@@H]1CO 223552328 573828346 /nfs/dbraw/zinc/82/83/46/573828346.db2.gz GTBJBQYUBDJAFP-SECBINFHSA-N 1 1 188.271 -1.023 10 0 AAAEMO C[N@H+]1CCN(CCCO)C[C@@H]1CO 223552328 573828349 /nfs/dbraw/zinc/82/83/49/573828349.db2.gz GTBJBQYUBDJAFP-SECBINFHSA-N 1 1 188.271 -1.023 10 0 AAAEMO N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H]1O 100898378 573833179 /nfs/dbraw/zinc/83/31/79/573833179.db2.gz ANLMVXSIPASBFL-MBWODLHSSA-N 1 1 178.188 -3.902 10 0 in-vitro AAAEMO CN(c1nc(N)cc[nH+]1)C(CO)CO 308449618 573841374 /nfs/dbraw/zinc/84/13/74/573841374.db2.gz AVMXIKLXENUZPL-UHFFFAOYSA-N 1 1 198.226 -1.152 10 0 AAAEMO COCCC[NH2+]C[C@@H](N)CN 258970904 573848659 /nfs/dbraw/zinc/84/86/59/573848659.db2.gz NPVIBISNPWDYNC-ZETCQYMHSA-N 1 1 161.249 -1.102 10 0 AAAEMO COCCC[NH2+]C[C@H](N)CN 258970881 573848511 /nfs/dbraw/zinc/84/85/11/573848511.db2.gz NPVIBISNPWDYNC-SSDOTTSWSA-N 1 1 161.249 -1.102 10 0 AAAEMO C[C@H](CC(N)=O)N1CC[NH2+]CC1=O 215447994 573849890 /nfs/dbraw/zinc/84/98/90/573849890.db2.gz BMNLJANZDWNYLY-ZCFIWIBFSA-N 1 1 185.227 -1.318 10 0 AAAEMO C[C@@H]1CNC(=O)C[N@H+]1CCC(N)=O 215448191 573850298 /nfs/dbraw/zinc/85/02/98/573850298.db2.gz QKDFYQKNIGEYQJ-ZCFIWIBFSA-N 1 1 185.227 -1.318 10 0 AAAEMO C[C@@H]1CNC(=O)C[N@@H+]1CCC(N)=O 215448191 573850291 /nfs/dbraw/zinc/85/02/91/573850291.db2.gz QKDFYQKNIGEYQJ-ZCFIWIBFSA-N 1 1 185.227 -1.318 10 0 AAAEMO NC(=O)CCN1CC[NH2+]CC1=O 215446890 573852517 /nfs/dbraw/zinc/85/25/17/573852517.db2.gz VXQVSMIKVHCGPS-UHFFFAOYSA-N 1 1 171.200 -1.706 10 0 AAAEMO C[C@H]1CNC(=O)C[N@@H+]1CCC(N)=O 215448235 573851470 /nfs/dbraw/zinc/85/14/70/573851470.db2.gz QKDFYQKNIGEYQJ-LURJTMIESA-N 1 1 185.227 -1.318 10 0 AAAEMO C[C@H]1CNC(=O)C[N@H+]1CCC(N)=O 215448235 573851477 /nfs/dbraw/zinc/85/14/77/573851477.db2.gz QKDFYQKNIGEYQJ-LURJTMIESA-N 1 1 185.227 -1.318 10 0 AAAEMO C[C@H](C[N@H+]1CCCNC(=O)C1)C(N)=O 215446592 573851512 /nfs/dbraw/zinc/85/15/12/573851512.db2.gz AMRUCMSIZNBBFD-SSDOTTSWSA-N 1 1 199.254 -1.070 10 0 AAAEMO C[C@@H](C[N@H+]1CCCNC(=O)C1)C(N)=O 215446547 573852588 /nfs/dbraw/zinc/85/25/88/573852588.db2.gz AMRUCMSIZNBBFD-ZETCQYMHSA-N 1 1 199.254 -1.070 10 0 AAAEMO [NH3+]C1CCN(C(CO)CO)CC1 238548838 573868562 /nfs/dbraw/zinc/86/85/62/573868562.db2.gz CGUKDWVNVPHTKW-UHFFFAOYSA-N 1 1 174.244 -1.237 10 0 AAAEMO O=C1CC[C@H]([NH2+]C2COC2)C(=O)N1 84405234 573870933 /nfs/dbraw/zinc/87/09/33/573870933.db2.gz RPTNARFPVHUKLF-LURJTMIESA-N 1 1 184.195 -1.220 10 0 AAAEMO CN(C[C@@H](O)CO)[C@@H]1CC[N@@H+](C)C1 258976639 573870997 /nfs/dbraw/zinc/87/09/97/573870997.db2.gz LTFBLGMJBWOZSZ-RKDXNWHRSA-N 1 1 188.271 -1.025 10 0 AAAEMO CNC(=O)N1CC[NH2+]C[C@@H]1C(N)=O 125321156 573870696 /nfs/dbraw/zinc/87/06/96/573870696.db2.gz XNXWOZCGSLVUDI-RXMQYKEDSA-N 1 1 186.215 -1.915 10 0 AAAEMO CN1CC[C@@H]([N@H+](C)C[C@@H](O)CO)C1 258976639 573871003 /nfs/dbraw/zinc/87/10/03/573871003.db2.gz LTFBLGMJBWOZSZ-RKDXNWHRSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN1CC[C@@H]([N@@H+](C)C[C@@H](O)CO)C1 258976639 573871008 /nfs/dbraw/zinc/87/10/08/573871008.db2.gz LTFBLGMJBWOZSZ-RKDXNWHRSA-N 1 1 188.271 -1.025 10 0 AAAEMO CNC(=O)N1CC[NH2+]C[C@H]1C(N)=O 125321355 573872134 /nfs/dbraw/zinc/87/21/34/573872134.db2.gz XNXWOZCGSLVUDI-YFKPBYRVSA-N 1 1 186.215 -1.915 10 0 AAAEMO O=C(C1C[NH2+]C1)N1CCNCC1 84408895 573873236 /nfs/dbraw/zinc/87/32/36/573873236.db2.gz SREWDCBPXZOOMV-UHFFFAOYSA-N 1 1 169.228 -1.362 10 0 AAAEMO CN(C[C@H](O)CO)[C@H]1CC[N@@H+](C)C1 258976635 573873344 /nfs/dbraw/zinc/87/33/44/573873344.db2.gz LTFBLGMJBWOZSZ-IUCAKERBSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN1CC[C@H]([N@H+](C)C[C@H](O)CO)C1 258976635 573873346 /nfs/dbraw/zinc/87/33/46/573873346.db2.gz LTFBLGMJBWOZSZ-IUCAKERBSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN1CC[C@H]([N@@H+](C)C[C@H](O)CO)C1 258976635 573873350 /nfs/dbraw/zinc/87/33/50/573873350.db2.gz LTFBLGMJBWOZSZ-IUCAKERBSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN(C[C@H](O)CO)[C@@H]1CC[N@@H+](C)C1 258976629 573874710 /nfs/dbraw/zinc/87/47/10/573874710.db2.gz LTFBLGMJBWOZSZ-BDAKNGLRSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN1CC[C@@H]([N@H+](C)C[C@H](O)CO)C1 258976629 573874715 /nfs/dbraw/zinc/87/47/15/573874715.db2.gz LTFBLGMJBWOZSZ-BDAKNGLRSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN1CC[C@@H]([N@@H+](C)C[C@H](O)CO)C1 258976629 573874719 /nfs/dbraw/zinc/87/47/19/573874719.db2.gz LTFBLGMJBWOZSZ-BDAKNGLRSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN1CCN(C)[C@H](CNC2C[NH2+]C2)C1 84418861 573879073 /nfs/dbraw/zinc/87/90/73/573879073.db2.gz XROFMYORNQRKRS-SNVBAGLBSA-N 1 1 198.314 -1.206 10 0 AAAEMO CONC(=O)C1C[NH2+]C1 84412757 573880262 /nfs/dbraw/zinc/88/02/62/573880262.db2.gz XDBZOECQJGWXSV-UHFFFAOYSA-N 1 1 130.147 -1.117 10 0 AAAEMO N[C@@H]1[C@H]([NH3+])C=C[C@H]1O 238561090 573888602 /nfs/dbraw/zinc/88/86/02/573888602.db2.gz QBIOFGPOBWVGSK-UOWFLXDJSA-N 1 1 114.148 -1.428 10 0 AAAEMO OC[C@@H]1[C@H](O)[C@H](O)[C@@H]2[C@@H](O)CC[N@H+]21 255962222 573888777 /nfs/dbraw/zinc/88/87/77/573888777.db2.gz AIQMLBKBQCVDEY-IMFYSGRJSA-N 1 1 189.211 -2.482 10 0 biogenic AAAEMO NCS(=O)(=O)N1CC[NH2+]CC1 144982470 573891826 /nfs/dbraw/zinc/89/18/26/573891826.db2.gz WCTGTHKSZCFDRQ-UHFFFAOYSA-N 1 1 179.245 -1.862 10 0 AAAEMO N[C@H]1[C@@H](O)C=C[C@H]1[NH3+] 238561230 573892678 /nfs/dbraw/zinc/89/26/78/573892678.db2.gz QBIOFGPOBWVGSK-MROZADKFSA-N 1 1 114.148 -1.428 10 0 AAAEMO OCCn1nc2c(c1CO)C[NH2+]C2 257903735 573903734 /nfs/dbraw/zinc/90/37/34/573903734.db2.gz PHCUBDCAYUZCOV-UHFFFAOYSA-N 1 1 183.211 -1.029 10 0 AAAEMO C[C@H]([NH2+][C@H]1CC(=O)NC1=O)C(N)=O 102669816 573905359 /nfs/dbraw/zinc/90/53/59/573905359.db2.gz YENNZQSEEHEAHY-IMJSIDKUSA-N 1 1 185.183 -2.135 10 0 AAAEMO C[C@H]([NH2+][C@H]1CC(=O)N(C)C1=O)C(N)=O 102665033 573905371 /nfs/dbraw/zinc/90/53/71/573905371.db2.gz GCRUHXAAZFHQSA-WHFBIAKZSA-N 1 1 199.210 -1.793 10 0 AAAEMO CN1CC(NC[C@@H]([NH3+])C(N)=O)C1 393597520 573912526 /nfs/dbraw/zinc/91/25/26/573912526.db2.gz KNYOBSVTZFOMCZ-ZCFIWIBFSA-N 1 1 172.232 -2.297 10 0 AAAEMO Cc1nnc(C(=O)N[C@@H]2C[C@H]2[NH3+])[nH]1 87445945 573919549 /nfs/dbraw/zinc/91/95/49/573919549.db2.gz GBGUIKSISQRUCT-RFZPGFLSSA-N 1 1 181.199 -1.057 10 0 AAAEMO Cc1nnc(C(=O)NC2C[NH2+]C2)[nH]1 87446519 573919594 /nfs/dbraw/zinc/91/95/94/573919594.db2.gz IBQUONDCHBFRTO-UHFFFAOYSA-N 1 1 181.199 -1.185 10 0 AAAEMO CC1(C)NC(=O)[C@H]2C[NH2+]CCN2C1=O 84928626 573927575 /nfs/dbraw/zinc/92/75/75/573927575.db2.gz PBCTZTUDLOPFST-ZCFIWIBFSA-N 1 1 197.238 -1.305 10 0 AAAEMO CN1CCN(CC[NH2+]CCO)CC1 23363405 573928445 /nfs/dbraw/zinc/92/84/45/573928445.db2.gz CFMCINHEOHWZCJ-UHFFFAOYSA-N 1 1 187.287 -1.184 10 0 AAAEMO O=CN1CC[NH+](C(CO)CO)CC1 259016140 573931376 /nfs/dbraw/zinc/93/13/76/573931376.db2.gz RRGRBHHYATXQIF-UHFFFAOYSA-N 1 1 188.227 -1.886 10 0 AAAEMO CN1CCN(C2(C[NH3+])CN(C)C2)CC1 257906869 573939202 /nfs/dbraw/zinc/93/92/02/573939202.db2.gz WORMRDBZKHHJKH-UHFFFAOYSA-N 1 1 198.314 -1.123 10 0 AAAEMO [NH3+]C[C@H]1CNCCN1CCCO 127678719 573950915 /nfs/dbraw/zinc/95/09/15/573950915.db2.gz BYZQKTUJZYJIJK-QMMMGPOBSA-N 1 1 173.260 -1.399 10 0 AAAEMO NC(=O)CCN1CCNC[C@H]1C[NH3+] 127678982 573952557 /nfs/dbraw/zinc/95/25/57/573952557.db2.gz FJTCDHJJVKBDKR-SSDOTTSWSA-N 1 1 186.259 -1.906 10 0 AAAEMO CNC(=O)CN(C)C[C@@H]([NH3+])C(N)=O 127885981 573956144 /nfs/dbraw/zinc/95/61/44/573956144.db2.gz FYXXMFLNVRHKFE-RXMQYKEDSA-N 1 1 188.231 -2.523 10 0 AAAEMO CCn1ccn(C[C@H]([NH3+])C(N)=O)c1=O 127856289 573960623 /nfs/dbraw/zinc/96/06/23/573960623.db2.gz KREWUSXKPFDLIB-LURJTMIESA-N 1 1 198.226 -1.518 10 0 AAAEMO CC[N@@H+](CCO)C[C@@H](N)C(N)=O 127891714 573962116 /nfs/dbraw/zinc/96/21/16/573962116.db2.gz OULCTKZSOLKXEY-ZCFIWIBFSA-N 1 1 175.232 -1.887 10 0 AAAEMO C[C@@H](O)[C@H]([NH3+])c1nnc(N)n1N 87588254 573960818 /nfs/dbraw/zinc/96/08/18/573960818.db2.gz MOPGYVFUKIJQKK-GBXIJSLDSA-N 1 1 172.192 -2.045 10 0 AAAEMO CNC(=O)CN(C)C[C@H]([NH3+])C(N)=O 127885726 573960983 /nfs/dbraw/zinc/96/09/83/573960983.db2.gz FYXXMFLNVRHKFE-YFKPBYRVSA-N 1 1 188.231 -2.523 10 0 AAAEMO Nc1nnc(C[NH2+]C2CC2)n1N 87588558 573961016 /nfs/dbraw/zinc/96/10/16/573961016.db2.gz UAIFKHZMCUNZOF-UHFFFAOYSA-N 1 1 168.204 -1.174 10 0 AAAEMO OC[C@@H]1CC[C@@H]2[C@H](O)[C@H](O)C[N@@H+]12 222833200 573961058 /nfs/dbraw/zinc/96/10/58/573961058.db2.gz HNDLWEGWVJLEED-OSMVPFSASA-N 1 1 173.212 -1.453 10 0 AAAEMO Nc1nnc([C@H]([NH3+])CO)n1N 87588259 573961157 /nfs/dbraw/zinc/96/11/57/573961157.db2.gz RRMLLQKIWLKNIP-UWTATZPHSA-N 1 1 158.165 -2.434 10 0 AAAEMO C[C@H](O)[C@H]([NH3+])c1nnc(N)n1N 87588253 573961413 /nfs/dbraw/zinc/96/14/13/573961413.db2.gz MOPGYVFUKIJQKK-HRFVKAFMSA-N 1 1 172.192 -2.045 10 0 AAAEMO Nc1nnc([C@H]([NH3+])CCO)n1N 87588228 573961425 /nfs/dbraw/zinc/96/14/25/573961425.db2.gz BGBUNFZVXQZETD-GSVOUGTGSA-N 1 1 172.192 -2.044 10 0 AAAEMO C[C@H](O)[C@@H]([NH3+])c1nnc(N)n1N 87588255 573961891 /nfs/dbraw/zinc/96/18/91/573961891.db2.gz MOPGYVFUKIJQKK-STHAYSLISA-N 1 1 172.192 -2.045 10 0 AAAEMO C[N@@H+](CCO)C[C@H](N)C(N)=O 127890981 573964517 /nfs/dbraw/zinc/96/45/17/573964517.db2.gz VGVIBELEJJIUFY-YFKPBYRVSA-N 1 1 161.205 -2.277 10 0 AAAEMO CN(CCO)C[C@H]([NH3+])C(N)=O 127890981 573964523 /nfs/dbraw/zinc/96/45/23/573964523.db2.gz VGVIBELEJJIUFY-YFKPBYRVSA-N 1 1 161.205 -2.277 10 0 AAAEMO CC[NH2+]C1(C(N)=O)COC1 87597567 573964654 /nfs/dbraw/zinc/96/46/54/573964654.db2.gz FAGUBAHFTOEKLJ-UHFFFAOYSA-N 1 1 144.174 -1.150 10 0 AAAEMO CCOC(=O)C1=C=[N+](C)[N-][N-]1 642811098 573971247 /nfs/dbraw/zinc/97/12/47/573971247.db2.gz ZBVOUGJUSIDZHI-UHFFFAOYSA-N 1 1 156.165 -1.232 10 0 AAAEMO C[N@@H+](CCO)C[C@@H](N)C(N)=O 127891236 573966926 /nfs/dbraw/zinc/96/69/26/573966926.db2.gz VGVIBELEJJIUFY-RXMQYKEDSA-N 1 1 161.205 -2.277 10 0 AAAEMO CN(CCO)C[C@@H]([NH3+])C(N)=O 127891236 573966931 /nfs/dbraw/zinc/96/69/31/573966931.db2.gz VGVIBELEJJIUFY-RXMQYKEDSA-N 1 1 161.205 -2.277 10 0 AAAEMO CN1CCN(C[C@H]2C[C@@H](O)C[NH2+]2)CC1 85080629 573968524 /nfs/dbraw/zinc/96/85/24/573968524.db2.gz DHAXFJLDFZGXDH-NXEZZACHSA-N 1 1 199.298 -1.043 10 0 AAAEMO NC(=O)C1([NH2+]C2CC2)COC1 87597581 573968829 /nfs/dbraw/zinc/96/88/29/573968829.db2.gz DMNZTFMBSFSCCK-UHFFFAOYSA-N 1 1 156.185 -1.007 10 0 AAAEMO CN1CCN(C[C@@H]2C[C@H](O)C[NH2+]2)CC1 85080620 573971485 /nfs/dbraw/zinc/97/14/85/573971485.db2.gz DHAXFJLDFZGXDH-UWVGGRQHSA-N 1 1 199.298 -1.043 10 0 AAAEMO CN1CCN(C[C@@H]2C[C@@H](O)C[NH2+]2)CC1 85080627 573971513 /nfs/dbraw/zinc/97/15/13/573971513.db2.gz DHAXFJLDFZGXDH-VHSXEESVSA-N 1 1 199.298 -1.043 10 0 AAAEMO C[NH2+]CCCN(C)C[C@H](N)C(N)=O 127949578 573979432 /nfs/dbraw/zinc/97/94/32/573979432.db2.gz ZCOBXTLNCLAYTG-ZETCQYMHSA-N 1 1 188.275 -1.660 10 0 AAAEMO CCC[S@@](=O)C[C@H]([NH3+])C(N)=O 127967775 573983177 /nfs/dbraw/zinc/98/31/77/573983177.db2.gz MHIJSRSKWVQHJU-DYEAUMGKSA-N 1 1 178.257 -1.042 10 0 AAAEMO CCC[S@@](=O)C[C@@H]([NH3+])C(N)=O 127968275 573981435 /nfs/dbraw/zinc/98/14/35/573981435.db2.gz MHIJSRSKWVQHJU-GCXOYZPQSA-N 1 1 178.257 -1.042 10 0 AAAEMO C[NH2+]CCCN(C)C[C@@H](N)C(N)=O 127949821 573981913 /nfs/dbraw/zinc/98/19/13/573981913.db2.gz ZCOBXTLNCLAYTG-SSDOTTSWSA-N 1 1 188.275 -1.660 10 0 AAAEMO CCC[S@](=O)C[C@@H]([NH3+])C(N)=O 127968483 573982292 /nfs/dbraw/zinc/98/22/92/573982292.db2.gz MHIJSRSKWVQHJU-BLTYZCFWSA-N 1 1 178.257 -1.042 10 0 AAAEMO [NH3+]C1CC(NC[C@H](O)CO)C1 87652122 573997508 /nfs/dbraw/zinc/99/75/08/573997508.db2.gz DHWCRLZDOPSUGR-AHXFUIDQSA-N 1 1 160.217 -1.581 10 0 AAAEMO C[NH2+]CCN(C)C[C@H](N)C(N)=O 127939170 573996248 /nfs/dbraw/zinc/99/62/48/573996248.db2.gz NQOJNVNMKKTZRK-LURJTMIESA-N 1 1 174.248 -2.050 10 0 AAAEMO CCC[N@@H+](CCO)C[C@@H](N)C(N)=O 127903799 573997061 /nfs/dbraw/zinc/99/70/61/573997061.db2.gz VOWPEQMYJNXWTE-SSDOTTSWSA-N 1 1 189.259 -1.497 10 0 AAAEMO NC(=O)[C@H](N)C[N@@H+](CCO)C1CC1 127921570 573997321 /nfs/dbraw/zinc/99/73/21/573997321.db2.gz KZQRATFVZQGMHO-SSDOTTSWSA-N 1 1 187.243 -1.744 10 0 AAAEMO C[N@H+]1CC[C@@H](C(=O)C(N)=O)C1 259266041 573998757 /nfs/dbraw/zinc/99/87/57/573998757.db2.gz XVADKRSHFIRJAN-RXMQYKEDSA-N 1 1 156.185 -1.008 10 0 AAAEMO C[N@@H+](C[C@H](N)C(N)=O)CC(C)(C)O 127945642 574003211 /nfs/dbraw/zinc/00/32/11/574003211.db2.gz VOBIBAPCPDDNKH-LURJTMIESA-N 1 1 189.259 -1.498 10 0 AAAEMO C[NH2+]CC1=CNC(=N)S1(=O)=O 258200584 574006495 /nfs/dbraw/zinc/00/64/95/574006495.db2.gz OAFRIZGNMUIBSX-UHFFFAOYSA-N 1 1 175.213 -1.210 10 0 AAAEMO C[C@@H](O)CN1CCN(C2C[NH2+]C2)CC1 85279646 574027477 /nfs/dbraw/zinc/02/74/77/574027477.db2.gz BZCLYPUFHNHUAH-SECBINFHSA-N 1 1 199.298 -1.043 10 0 AAAEMO C[C@H](O)CN1CCN(C2C[NH2+]C2)CC1 85279644 574027107 /nfs/dbraw/zinc/02/71/07/574027107.db2.gz BZCLYPUFHNHUAH-VIFPVBQESA-N 1 1 199.298 -1.043 10 0 AAAEMO C[C@@H](O)CN1CC(N2CC[NH2+]CC2)C1 85280066 574027115 /nfs/dbraw/zinc/02/71/15/574027115.db2.gz JCOSOLWUCGRDRA-SECBINFHSA-N 1 1 199.298 -1.043 10 0 AAAEMO NC(=O)CNc1cc(N)[nH+]cn1 87807468 574042246 /nfs/dbraw/zinc/04/22/46/574042246.db2.gz XFVRAAHYCJKHLY-UHFFFAOYSA-N 1 1 167.172 -1.044 10 0 AAAEMO COc1nc(N)[nH+]c(NN)n1 87863966 574047068 /nfs/dbraw/zinc/04/70/68/574047068.db2.gz XHDYQJCVLJUZJW-UHFFFAOYSA-N 1 1 156.149 -1.252 10 0 AAAEMO Nc1cc(NC[C@H](O)CO)nc[nH+]1 87837794 574045209 /nfs/dbraw/zinc/04/52/09/574045209.db2.gz VCJHIPSSKHQENK-YFKPBYRVSA-N 1 1 184.199 -1.176 10 0 AAAEMO Nc1cc(NC[C@H](O)CO)[nH+]cn1 87837794 574045210 /nfs/dbraw/zinc/04/52/10/574045210.db2.gz VCJHIPSSKHQENK-YFKPBYRVSA-N 1 1 184.199 -1.176 10 0 AAAEMO Nc1nc(NC(CO)CO)cc[nH+]1 87836784 574045213 /nfs/dbraw/zinc/04/52/13/574045213.db2.gz HZXQOQYLJZARPV-UHFFFAOYSA-N 1 1 184.199 -1.176 10 0 AAAEMO Nc1cc(NC(CO)CO)nc[nH+]1 87836679 574045271 /nfs/dbraw/zinc/04/52/71/574045271.db2.gz CHHPKHZQLKIJOH-UHFFFAOYSA-N 1 1 184.199 -1.176 10 0 AAAEMO Nc1cc(NC[C@@H](O)CO)nc[nH+]1 87837796 574046124 /nfs/dbraw/zinc/04/61/24/574046124.db2.gz VCJHIPSSKHQENK-RXMQYKEDSA-N 1 1 184.199 -1.176 10 0 AAAEMO Nc1cc(NC[C@@H](O)CO)[nH+]cn1 87837796 574046125 /nfs/dbraw/zinc/04/61/25/574046125.db2.gz VCJHIPSSKHQENK-RXMQYKEDSA-N 1 1 184.199 -1.176 10 0 AAAEMO CNC(=O)CNc1cncc(NN)[nH+]1 87852896 574046713 /nfs/dbraw/zinc/04/67/13/574046713.db2.gz DFPMCSFBNDACDC-UHFFFAOYSA-N 1 1 196.214 -1.080 10 0 AAAEMO Cn1[n-]nnc1=[NH+][C@@H]1COCC[C@H]1[NH3+] 710989181 1450025478 /nfs/dbraw/zinc/02/54/78/1450025478.db2.gz DYENRWAQEJXHGV-PHDIDXHHSA-N 1 1 198.230 -1.840 10 0 AAAEMO CN(C[NH+]=c1nn[n-]n1[NH3+])[N+](=O)[O-] 702823357 1450181139 /nfs/dbraw/zinc/18/11/39/1450181139.db2.gz OVLZNSISUJAARO-UHFFFAOYSA-N 1 1 188.151 -2.698 10 0 AAAEMO CNC(=O)C(=O)N[C@@H]1CCC[N@@H+](C)C1 671148719 486743385 /nfs/dbraw/zinc/74/33/85/486743385.db2.gz KGWSTVBLGATGEH-SSDOTTSWSA-N 1 1 199.254 -1.057 10 0 AAAEMO CNC(=O)C(=O)N[C@H]1CCC[N@@H+](C)C1 671148720 486743507 /nfs/dbraw/zinc/74/35/07/486743507.db2.gz KGWSTVBLGATGEH-ZETCQYMHSA-N 1 1 199.254 -1.057 10 0 AAAEMO OCCC[N@H+]1C[C@@H](O)C[C@@H](O)C1 674466624 486802050 /nfs/dbraw/zinc/80/20/50/486802050.db2.gz ZOCUHKSCUPBBLV-OCAPTIKFSA-N 1 1 175.228 -1.204 10 0 AAAEMO O=C(N[C@H]1CC[NH2+]C1)c1ncn[nH]1 82504867 486813423 /nfs/dbraw/zinc/81/34/23/486813423.db2.gz YSONCYQXFSQMAI-YFKPBYRVSA-N 1 1 181.199 -1.104 10 0 AAAEMO O=C(N[C@H]1CC[NH2+]C1)c1nc[nH]n1 82504867 486813426 /nfs/dbraw/zinc/81/34/26/486813426.db2.gz YSONCYQXFSQMAI-YFKPBYRVSA-N 1 1 181.199 -1.104 10 0 AAAEMO [NH3+]CCCNC(=O)c1ncn[nH]1 82504864 486813868 /nfs/dbraw/zinc/81/38/68/486813868.db2.gz DWEFHOOQVZZVTN-UHFFFAOYSA-N 1 1 169.188 -1.117 10 0 AAAEMO [NH3+]CCCNC(=O)c1nc[nH]n1 82504864 486813872 /nfs/dbraw/zinc/81/38/72/486813872.db2.gz DWEFHOOQVZZVTN-UHFFFAOYSA-N 1 1 169.188 -1.117 10 0 AAAEMO O=C(N[C@@H]1CC[NH2+]C1)c1ncn[nH]1 82504865 486814308 /nfs/dbraw/zinc/81/43/08/486814308.db2.gz YSONCYQXFSQMAI-RXMQYKEDSA-N 1 1 181.199 -1.104 10 0 AAAEMO O=C(N[C@@H]1CC[NH2+]C1)c1nc[nH]n1 82504865 486814314 /nfs/dbraw/zinc/81/43/14/486814314.db2.gz YSONCYQXFSQMAI-RXMQYKEDSA-N 1 1 181.199 -1.104 10 0 AAAEMO C[NH2+]CCNC(=O)c1ncn[nH]1 82504875 486814929 /nfs/dbraw/zinc/81/49/29/486814929.db2.gz LPJYFRVKEOSFCA-UHFFFAOYSA-N 1 1 169.188 -1.246 10 0 AAAEMO C[NH2+]CCNC(=O)c1nc[nH]n1 82504875 486814931 /nfs/dbraw/zinc/81/49/31/486814931.db2.gz LPJYFRVKEOSFCA-UHFFFAOYSA-N 1 1 169.188 -1.246 10 0 AAAEMO C[C@H]([NH3+])CNC(=O)c1ncn[nH]1 82574266 486815931 /nfs/dbraw/zinc/81/59/31/486815931.db2.gz FMSVXOVCJYQFJD-BYPYZUCNSA-N 1 1 169.188 -1.118 10 0 AAAEMO C[C@H]([NH3+])CNC(=O)c1nc[nH]n1 82574266 486815933 /nfs/dbraw/zinc/81/59/33/486815933.db2.gz FMSVXOVCJYQFJD-BYPYZUCNSA-N 1 1 169.188 -1.118 10 0 AAAEMO C[C@@H]([NH3+])CNC(=O)c1ncn[nH]1 82574267 486815957 /nfs/dbraw/zinc/81/59/57/486815957.db2.gz FMSVXOVCJYQFJD-SCSAIBSYSA-N 1 1 169.188 -1.118 10 0 AAAEMO C[C@@H]([NH3+])CNC(=O)c1nc[nH]n1 82574267 486815960 /nfs/dbraw/zinc/81/59/60/486815960.db2.gz FMSVXOVCJYQFJD-SCSAIBSYSA-N 1 1 169.188 -1.118 10 0 AAAEMO C[C@H](C[NH3+])NC(=O)c1ncn[nH]1 82577729 486816870 /nfs/dbraw/zinc/81/68/70/486816870.db2.gz SBWFYSQKRHTURO-SCSAIBSYSA-N 1 1 169.188 -1.118 10 0 AAAEMO C[C@H](C[NH3+])NC(=O)c1nc[nH]n1 82577729 486816872 /nfs/dbraw/zinc/81/68/72/486816872.db2.gz SBWFYSQKRHTURO-SCSAIBSYSA-N 1 1 169.188 -1.118 10 0 AAAEMO O[C@H]1C[N@H+]([C@@H]2CCC[C@H]2O)C[C@H]1O 86331844 486878080 /nfs/dbraw/zinc/87/80/80/486878080.db2.gz CSGVULFHSZRNOX-BGZDPUMWSA-N 1 1 187.239 -1.063 10 0 AAAEMO COC[C@@H](N)C(=O)N1CC[NH2+]CC1 88002819 486905513 /nfs/dbraw/zinc/90/55/13/486905513.db2.gz IKQMPFFSONOGRK-SSDOTTSWSA-N 1 1 187.243 -1.608 10 0 AAAEMO COC[C@@H](N)C(=O)NCC[NH+](C)C 88002177 486905896 /nfs/dbraw/zinc/90/58/96/486905896.db2.gz GYJJOPVQLGAENW-SSDOTTSWSA-N 1 1 189.259 -1.362 10 0 AAAEMO C[N@H+]1CCC[C@H]1CNS(N)(=O)=O 146407055 486952289 /nfs/dbraw/zinc/95/22/89/486952289.db2.gz MLIGGKGXUDFZPC-LURJTMIESA-N 1 1 193.272 -1.126 10 0 AAAEMO CNC(=O)CC(=O)N1CC[NH+](C)CC1 681222165 487014431 /nfs/dbraw/zinc/01/44/31/487014431.db2.gz FOLLMDMOHQQBHZ-UHFFFAOYSA-N 1 1 199.254 -1.104 10 0 AAAEMO C[C@H](O)C[N@H+]1C[C@@H](O)C[C@@H](O)C1 685002168 487139876 /nfs/dbraw/zinc/13/98/76/487139876.db2.gz YIKZARMIWGNZFF-BIIVOSGPSA-N 1 1 175.228 -1.205 10 0 AAAEMO C[C@@H](O)C[N@H+]1C[C@@H](O)C[C@@H](O)C1 685002169 487139941 /nfs/dbraw/zinc/13/99/41/487139941.db2.gz YIKZARMIWGNZFF-PRJMDXOYSA-N 1 1 175.228 -1.205 10 0 AAAEMO C[C@@H](CO)[N@@H+](C)Cc1nc(=O)[nH][nH]1 308356308 487199733 /nfs/dbraw/zinc/19/97/33/487199733.db2.gz BBPCWWGOJHFVEB-YFKPBYRVSA-N 1 1 186.215 -1.089 10 0 AAAEMO [NH3+]C[C@H]1N[C@@H](CO)[C@@H](O)[C@H]1O 199917927 581100976 /nfs/dbraw/zinc/10/09/76/581100976.db2.gz NJOZFAFEQVQFJI-DPYQTVNSSA-N 1 1 162.189 -3.000 10 0 AAAEMO [NH3+]C[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O 307180105 581100979 /nfs/dbraw/zinc/10/09/79/581100979.db2.gz NJOZFAFEQVQFJI-KCDKBNATSA-N 1 1 162.189 -3.000 10 0 AAAEMO [NH3+]C[C@@H]1N[C@H](CO)[C@H](O)[C@H]1O 307180103 581100982 /nfs/dbraw/zinc/10/09/82/581100982.db2.gz NJOZFAFEQVQFJI-FSIIMWSLSA-N 1 1 162.189 -3.000 10 0 AAAEMO [NH3+]C[C@@H]1N[C@@H](CO)[C@H](O)[C@@H]1O 306733726 581101020 /nfs/dbraw/zinc/10/10/20/581101020.db2.gz NJOZFAFEQVQFJI-AZGQCCRYSA-N 1 1 162.189 -3.000 10 0 AAAEMO [NH3+]C[C@@H]1N[C@@H](CO)[C@@H](O)[C@@H]1O 141773725 581101034 /nfs/dbraw/zinc/10/10/34/581101034.db2.gz NJOZFAFEQVQFJI-UNTFVMJOSA-N 1 1 162.189 -3.000 10 0 AAAEMO [NH3+]C[C@H]1N[C@@H](CO)[C@H](O)[C@H]1O 306833129 581101052 /nfs/dbraw/zinc/10/10/52/581101052.db2.gz NJOZFAFEQVQFJI-VANKVMQKSA-N 1 1 162.189 -3.000 10 0 AAAEMO [NH3+]C[C@@H]1N[C@@H](CO)[C@@H](O)[C@H]1O 199917987 581101076 /nfs/dbraw/zinc/10/10/76/581101076.db2.gz NJOZFAFEQVQFJI-OMMKOOBNSA-N 1 1 162.189 -3.000 10 0 AAAEMO [NH3+]C[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O 140006136 581101082 /nfs/dbraw/zinc/10/10/82/581101082.db2.gz NJOZFAFEQVQFJI-BGPJRJDNSA-N 1 1 162.189 -3.000 10 0 AAAEMO [NH3+]C[C@H]1N[C@@H](CO)[C@H](O)[C@@H]1O 307079230 581101100 /nfs/dbraw/zinc/10/11/00/581101100.db2.gz NJOZFAFEQVQFJI-MOJAZDJTSA-N 1 1 162.189 -3.000 10 0 AAAEMO [NH3+]C[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O 307395312 581101112 /nfs/dbraw/zinc/10/11/12/581101112.db2.gz NJOZFAFEQVQFJI-BXKVDMCESA-N 1 1 162.189 -3.000 10 0 AAAEMO [NH3+]C[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O 231484408 581101119 /nfs/dbraw/zinc/10/11/19/581101119.db2.gz NJOZFAFEQVQFJI-SLPGGIOYSA-N 1 1 162.189 -3.000 10 0 AAAEMO [NH3+]C[C@H]1N[C@H](CO)[C@@H](O)[C@H]1O 199917953 581101130 /nfs/dbraw/zinc/10/11/30/581101130.db2.gz NJOZFAFEQVQFJI-ARQDHWQXSA-N 1 1 162.189 -3.000 10 0 AAAEMO O[C@H]1C[N@@H+]2CC[C@H](O)[C@H]2[C@H](O)[C@H]1O 5847696 581101896 /nfs/dbraw/zinc/10/18/96/581101896.db2.gz JDVVGAQPNNXQDW-WXUMCUSRSA-N 1 1 189.211 -2.482 10 0 AAAEMO O[C@H]1C[N@@H+]2CC[C@H](O)[C@@H]2[C@H](O)[C@@H]1O 90614046 581101900 /nfs/dbraw/zinc/10/19/00/581101900.db2.gz JDVVGAQPNNXQDW-TXXZRHAASA-N 1 1 189.211 -2.482 10 0 AAAEMO O[C@H]1C[N@@H+]2CC[C@@H](O)[C@@H]2[C@H](O)[C@H]1O 38283349 581101903 /nfs/dbraw/zinc/10/19/03/581101903.db2.gz JDVVGAQPNNXQDW-OMKQZNDVSA-N 1 1 189.211 -2.482 10 0 AAAEMO O[C@H]1CC[N@H+]2C[C@@H](O)[C@H](O)[C@H](O)[C@H]12 200953460 581101908 /nfs/dbraw/zinc/10/19/08/581101908.db2.gz JDVVGAQPNNXQDW-GWVFRZDISA-N 1 1 189.211 -2.482 10 0 AAAEMO O[C@H]1[C@H](O)C[N@@H+]2CC[C@@H](O)[C@@H]2[C@H]1O 1618143 581101927 /nfs/dbraw/zinc/10/19/27/581101927.db2.gz JDVVGAQPNNXQDW-UIAUGNHASA-N 1 1 189.211 -2.482 10 0 AAAEMO O[C@H]1C[N@@H+]2CC[C@@H](O)[C@H]2[C@H](O)[C@H]1O 5847692 581101934 /nfs/dbraw/zinc/10/19/34/581101934.db2.gz JDVVGAQPNNXQDW-LQOSVEJXSA-N 1 1 189.211 -2.482 10 0 AAAEMO O[C@H]1C[N@@H+]2CC[C@@H](O)[C@@H]2[C@H](O)[C@@H]1O 39148252 581101979 /nfs/dbraw/zinc/10/19/79/581101979.db2.gz JDVVGAQPNNXQDW-UOLFYFMNSA-N 1 1 189.211 -2.482 10 0 AAAEMO O[C@@H]1C[N@@H+]2CC[C@@H](O)[C@@H]2[C@@H](O)[C@@H]1O 138379180 581101984 /nfs/dbraw/zinc/10/19/84/581101984.db2.gz JDVVGAQPNNXQDW-FMDGEEDCSA-N 1 1 189.211 -2.482 10 0 AAAEMO O[C@H]1C[N@@H+]2CC[C@@H](O)[C@H]2[C@@H](O)[C@@H]1O 36323445 581102002 /nfs/dbraw/zinc/10/20/02/581102002.db2.gz JDVVGAQPNNXQDW-DWOUCZDBSA-N 1 1 189.211 -2.482 10 0 AAAEMO O[C@H]1C[N@@H+]2CC[C@@H](O)[C@@H]2[C@@H](O)[C@H]1O 140890270 581102012 /nfs/dbraw/zinc/10/20/12/581102012.db2.gz JDVVGAQPNNXQDW-RZUNNTJFSA-N 1 1 189.211 -2.482 10 0 AAAEMO C[C@H]1C[N@H+](C)C[C@@H]1[NH+]=c1nn[n-]n1C 722274672 1441719286 /nfs/dbraw/zinc/71/92/86/1441719286.db2.gz YQANCEXSQWUQSX-BQBZGAKWSA-N 1 1 196.258 -1.006 10 0 AAAEMO C[C@H]1C[N@@H+](C)C[C@@H]1[NH+]=c1nn[n-]n1C 722274672 1441719291 /nfs/dbraw/zinc/71/92/91/1441719291.db2.gz YQANCEXSQWUQSX-BQBZGAKWSA-N 1 1 196.258 -1.006 10 0 AAAEMO NC(=O)CC[N@@H+]1CC[C@@H]1C(N)=O 757143690 582463712 /nfs/dbraw/zinc/46/37/12/582463712.db2.gz HMVPFKUWRXHVMQ-RXMQYKEDSA-N 1 1 171.200 -1.579 10 0 AAAEMO NC(=O)CC[N@H+]1CC[C@@H]1C(N)=O 757143690 582463713 /nfs/dbraw/zinc/46/37/13/582463713.db2.gz HMVPFKUWRXHVMQ-RXMQYKEDSA-N 1 1 171.200 -1.579 10 0 AAAEMO NC(=O)CC[N@@H+]1CC[C@H]1C(N)=O 757143694 582464145 /nfs/dbraw/zinc/46/41/45/582464145.db2.gz HMVPFKUWRXHVMQ-YFKPBYRVSA-N 1 1 171.200 -1.579 10 0 AAAEMO NC(=O)CC[N@H+]1CC[C@H]1C(N)=O 757143694 582464148 /nfs/dbraw/zinc/46/41/48/582464148.db2.gz HMVPFKUWRXHVMQ-YFKPBYRVSA-N 1 1 171.200 -1.579 10 0 AAAEMO C1NC2(C[NH2+]C2)OCC12COC2 757144554 582464942 /nfs/dbraw/zinc/46/49/42/582464942.db2.gz OSYUAWLKAJWZKJ-UHFFFAOYSA-N 1 1 170.212 -1.078 10 0 AAAEMO C1[NH2+]C2(CNC2)OCC12COC2 757144554 582464943 /nfs/dbraw/zinc/46/49/43/582464943.db2.gz OSYUAWLKAJWZKJ-UHFFFAOYSA-N 1 1 170.212 -1.078 10 0 AAAEMO NC(=O)[C@@H]1CCN1C[C@@H]([NH3+])C(N)=O 757152734 582466539 /nfs/dbraw/zinc/46/65/39/582466539.db2.gz RPKZDAVLAPZZEY-UHNVWZDZSA-N 1 1 186.215 -2.641 10 0 AAAEMO NC(=O)[C@H]([NH3+])CN1CC[C@@H]1C(N)=O 757152731 582466920 /nfs/dbraw/zinc/46/69/20/582466920.db2.gz RPKZDAVLAPZZEY-RFZPGFLSSA-N 1 1 186.215 -2.641 10 0 AAAEMO NC(=O)[C@@H]([NH3+])CN1CC[C@H]1C(N)=O 757152738 582467016 /nfs/dbraw/zinc/46/70/16/582467016.db2.gz RPKZDAVLAPZZEY-WHFBIAKZSA-N 1 1 186.215 -2.641 10 0 AAAEMO NC(=O)[C@@H]([NH3+])CN1CC[C@@H]1C(N)=O 757152715 582467188 /nfs/dbraw/zinc/46/71/88/582467188.db2.gz RPKZDAVLAPZZEY-CRCLSJGQSA-N 1 1 186.215 -2.641 10 0 AAAEMO N[C@@H]1C[C@@H](O)C12C[NH2+]C2 757168644 582469906 /nfs/dbraw/zinc/46/99/06/582469906.db2.gz KERVRWADSIJCGM-RFZPGFLSSA-N 1 1 128.175 -1.332 10 0 AAAEMO N[C@H]1C[C@@H](O)C12C[NH2+]C2 757168633 582470060 /nfs/dbraw/zinc/47/00/60/582470060.db2.gz KERVRWADSIJCGM-CRCLSJGQSA-N 1 1 128.175 -1.332 10 0 AAAEMO N[C@@H]1C[C@H](O)C12C[NH2+]C2 757168645 582470242 /nfs/dbraw/zinc/47/02/42/582470242.db2.gz KERVRWADSIJCGM-UHNVWZDZSA-N 1 1 128.175 -1.332 10 0 AAAEMO N[C@H]1C[C@H](O)C12C[NH2+]C2 757168646 582470283 /nfs/dbraw/zinc/47/02/83/582470283.db2.gz KERVRWADSIJCGM-WHFBIAKZSA-N 1 1 128.175 -1.332 10 0 AAAEMO C[N@H+]1C[C@H](O)C[C@]1(C)C(N)=O 899942010 582567756 /nfs/dbraw/zinc/56/77/56/582567756.db2.gz DMDKAMVXPJVILJ-IYSWYEEDSA-N 1 1 158.201 -1.073 10 0 AAAEMO C[N@H+]1C[C@H](O)C[C@@]1(C)C(N)=O 899942011 582567845 /nfs/dbraw/zinc/56/78/45/582567845.db2.gz DMDKAMVXPJVILJ-VDTYLAMSSA-N 1 1 158.201 -1.073 10 0 AAAEMO C[N@H+]1C[C@@H](O)C[C@]1(C)C(N)=O 899942005 582567995 /nfs/dbraw/zinc/56/79/95/582567995.db2.gz DMDKAMVXPJVILJ-CAHLUQPWSA-N 1 1 158.201 -1.073 10 0 AAAEMO C[N@H+]1C[C@@H](O)C[C@@]1(C)C(N)=O 899942009 582568145 /nfs/dbraw/zinc/56/81/45/582568145.db2.gz DMDKAMVXPJVILJ-FSPLSTOPSA-N 1 1 158.201 -1.073 10 0 AAAEMO CNC(=O)C(=O)N[C@H]1CC[N@@H+](C)[C@@H]1C 902926217 582617271 /nfs/dbraw/zinc/61/72/71/582617271.db2.gz BAOJXLCKGSKKNJ-RQJHMYQMSA-N 1 1 199.254 -1.059 10 0 AAAEMO CNC(=O)C(=O)N[C@H]1CC[N@@H+](C)[C@H]1C 902926214 582617278 /nfs/dbraw/zinc/61/72/78/582617278.db2.gz BAOJXLCKGSKKNJ-BQBZGAKWSA-N 1 1 199.254 -1.059 10 0 AAAEMO CNC(=O)C(=O)N[C@@H]1CC[N@@H+](C)[C@H]1C 902926215 582617377 /nfs/dbraw/zinc/61/73/77/582617377.db2.gz BAOJXLCKGSKKNJ-NKWVEPMBSA-N 1 1 199.254 -1.059 10 0 AAAEMO CNC(=O)C(=O)N[C@@H]1CC[N@@H+](C)[C@@H]1C 902926216 582617408 /nfs/dbraw/zinc/61/74/08/582617408.db2.gz BAOJXLCKGSKKNJ-RNFRBKRXSA-N 1 1 199.254 -1.059 10 0 AAAEMO CN1CC[N@@H+](C)CC(C(N)=O)C1 905114160 582642892 /nfs/dbraw/zinc/64/28/92/582642892.db2.gz FHBKYQWXBAODCE-UHFFFAOYSA-N 1 1 171.244 -1.035 10 0 AAAEMO CC(C)(O)C[NH+]1CC(O)(C(N)=O)C1 905977874 582654675 /nfs/dbraw/zinc/65/46/75/582654675.db2.gz MAHGZYLMXQFMGY-UHFFFAOYSA-N 1 1 188.227 -1.711 10 0 AAAEMO O=C1NCC[C@]12COCC[NH2+]2 675078562 582664869 /nfs/dbraw/zinc/66/48/69/582664869.db2.gz QSJCDTQQPNVTPG-ZETCQYMHSA-N 1 1 156.185 -1.135 10 0 AAAEMO O=C1NCC[C@@]12COCC[NH2+]2 675078557 582665086 /nfs/dbraw/zinc/66/50/86/582665086.db2.gz QSJCDTQQPNVTPG-SSDOTTSWSA-N 1 1 156.185 -1.135 10 0 AAAEMO Cn1[n-]nnc1=[NH+]CC[NH+]1CCC1 697826847 1442241896 /nfs/dbraw/zinc/24/18/96/1442241896.db2.gz KSSQZYLZZFAXCE-UHFFFAOYSA-N 1 1 182.231 -1.250 10 0 AAAEMO NOCCC[N@@H+]1CC[C@H]1C(N)=O 757154742 582945392 /nfs/dbraw/zinc/94/53/92/582945392.db2.gz AZIMYRUWFRIVHQ-LURJTMIESA-N 1 1 173.216 -1.174 10 0 AAAEMO NOCCC[N@H+]1CC[C@H]1C(N)=O 757154742 582945396 /nfs/dbraw/zinc/94/53/96/582945396.db2.gz AZIMYRUWFRIVHQ-LURJTMIESA-N 1 1 173.216 -1.174 10 0 AAAEMO NOCCC[N@@H+]1CC[C@@H]1C(N)=O 757154749 582945942 /nfs/dbraw/zinc/94/59/42/582945942.db2.gz AZIMYRUWFRIVHQ-ZCFIWIBFSA-N 1 1 173.216 -1.174 10 0 AAAEMO NOCCC[N@H+]1CC[C@@H]1C(N)=O 757154749 582945944 /nfs/dbraw/zinc/94/59/44/582945944.db2.gz AZIMYRUWFRIVHQ-ZCFIWIBFSA-N 1 1 173.216 -1.174 10 0 AAAEMO NC(=O)[C@H]1CC[N@H+]1CC(N)=S 757159519 582946639 /nfs/dbraw/zinc/94/66/39/582946639.db2.gz QDZLPSZAFHMBGF-SCSAIBSYSA-N 1 1 173.241 -1.168 10 0 AAAEMO NC(=O)[C@H]1CC[N@@H+]1CC(N)=S 757159519 582946641 /nfs/dbraw/zinc/94/66/41/582946641.db2.gz QDZLPSZAFHMBGF-SCSAIBSYSA-N 1 1 173.241 -1.168 10 0 AAAEMO NC(=O)[C@@H]1CC[N@H+]1CC(N)=S 757159502 582947048 /nfs/dbraw/zinc/94/70/48/582947048.db2.gz QDZLPSZAFHMBGF-BYPYZUCNSA-N 1 1 173.241 -1.168 10 0 AAAEMO NC(=O)[C@@H]1CC[N@@H+]1CC(N)=S 757159502 582947050 /nfs/dbraw/zinc/94/70/50/582947050.db2.gz QDZLPSZAFHMBGF-BYPYZUCNSA-N 1 1 173.241 -1.168 10 0 AAAEMO C[C@H](C(N)=O)[N@@H+]1C[C@H]2C(=O)OC[C@H]2C1 860157766 583282943 /nfs/dbraw/zinc/28/29/43/583282943.db2.gz BUZXPGVAHVUONL-FSDSQADBSA-N 1 1 198.222 -1.035 10 0 AAAEMO C[C@@H](C(N)=O)[N@@H+]1C[C@H]2C(=O)OC[C@H]2C1 860157767 583283388 /nfs/dbraw/zinc/28/33/88/583283388.db2.gz BUZXPGVAHVUONL-RRKCRQDMSA-N 1 1 198.222 -1.035 10 0 AAAEMO NC(=O)NC(=O)C[N@@H+]1CC=C[C@@H]1CO 880484705 583433374 /nfs/dbraw/zinc/43/33/74/583433374.db2.gz TVRIUWJYTYSXSI-ZCFIWIBFSA-N 1 1 199.210 -1.586 10 0 AAAEMO NC(=O)NC(=O)C[N@H+]1CC=C[C@@H]1CO 880484705 583433376 /nfs/dbraw/zinc/43/33/76/583433376.db2.gz TVRIUWJYTYSXSI-ZCFIWIBFSA-N 1 1 199.210 -1.586 10 0 AAAEMO NC(=O)NC(=O)C[N@@H+]1CC=C[C@H]1CO 880484704 583433925 /nfs/dbraw/zinc/43/39/25/583433925.db2.gz TVRIUWJYTYSXSI-LURJTMIESA-N 1 1 199.210 -1.586 10 0 AAAEMO NC(=O)NC(=O)C[N@H+]1CC=C[C@H]1CO 880484704 583433926 /nfs/dbraw/zinc/43/39/26/583433926.db2.gz TVRIUWJYTYSXSI-LURJTMIESA-N 1 1 199.210 -1.586 10 0 AAAEMO OC[C@@H]1C=CC[N@H+]1CCn1cnnn1 880494830 583437182 /nfs/dbraw/zinc/43/71/82/583437182.db2.gz TXWQRFSPGBQRKQ-QMMMGPOBSA-N 1 1 195.226 -1.094 10 0 AAAEMO OC[C@H]1C=CC[N@H+]1CCn1cnnn1 880494829 583437198 /nfs/dbraw/zinc/43/71/98/583437198.db2.gz TXWQRFSPGBQRKQ-MRVPVSSYSA-N 1 1 195.226 -1.094 10 0 AAAEMO C[NH+](C)C[C@@H](O)CNc1nn[nH]n1 717401259 1443767961 /nfs/dbraw/zinc/76/79/61/1443767961.db2.gz MCRAJTMJXFAXAQ-YFKPBYRVSA-N 1 1 186.219 -1.466 10 0 AAAEMO C[NH+]1CCN(C(=O)CC(N)=O)CC1 204626538 490065037 /nfs/dbraw/zinc/06/50/37/490065037.db2.gz WOIPQXMZDJHLST-UHFFFAOYSA-N 1 1 185.227 -1.364 10 0 AAAEMO OCCN1CC[N@H+]2C[C@H](O)C[C@H]2C1 405325344 490149918 /nfs/dbraw/zinc/14/99/18/490149918.db2.gz WSKOFVNJOPLWFS-DTWKUNHWSA-N 1 1 186.255 -1.271 10 0 AAAEMO CC(C)(O)C[N@H+]1C[C@H](O)[C@H](O)C1 86331264 491028935 /nfs/dbraw/zinc/02/89/35/491028935.db2.gz UMIIVBJIDJWLGU-KNVOCYPGSA-N 1 1 175.228 -1.205 10 0 AAAEMO OCC[N@H+]1C[C@@H](O)C[C@@H](O)C1 224402413 491041690 /nfs/dbraw/zinc/04/16/90/491041690.db2.gz RYPZMRLDHADODY-KNVOCYPGSA-N 1 1 161.201 -1.594 10 0 AAAEMO OCC[N@H+]1CCN2CCOC[C@H]2C1 307745822 491069759 /nfs/dbraw/zinc/06/97/59/491069759.db2.gz SUVRKUXTIDAHQJ-SECBINFHSA-N 1 1 186.255 -1.005 10 0 AAAEMO OCC[N@H+]1CCN2CCOC[C@@H]2C1 307745823 491069849 /nfs/dbraw/zinc/06/98/49/491069849.db2.gz SUVRKUXTIDAHQJ-VIFPVBQESA-N 1 1 186.255 -1.005 10 0 AAAEMO CC(=O)NC1C[NH+](CCC(N)=O)C1 308151379 491081154 /nfs/dbraw/zinc/08/11/54/491081154.db2.gz OPUFNRCZWDQERX-UHFFFAOYSA-N 1 1 185.227 -1.318 10 0 AAAEMO O[C@H](C[N@H+]1C[C@H](O)[C@H](O)C1)C1CC1 1657486490 1188749401 /nfs/dbraw/zinc/74/94/01/1188749401.db2.gz IUKYDLGGSHGVMA-HLTSFMKQSA-N 1 1 187.239 -1.205 10 0 AAAEMO O[C@H]1C[N@H+](C[C@H](O)C2CC2)C[C@H]1O 1657486491 1188749814 /nfs/dbraw/zinc/74/98/14/1188749814.db2.gz IUKYDLGGSHGVMA-XHNCKOQMSA-N 1 1 187.239 -1.205 10 0 AAAEMO C[N@H+](C[C@H](O)CO)C[C@@H](O)CO 59331149 1188772411 /nfs/dbraw/zinc/77/24/11/1188772411.db2.gz LKVAFIJZPAAWMF-KNVOCYPGSA-N 1 1 179.216 -2.375 10 0 AAAEMO O=C(C[N@@H+]1CC[C@H](O)C1)NCCO 61711345 1188772829 /nfs/dbraw/zinc/77/28/29/1188772829.db2.gz WWAZAKCVTPZTSI-ZETCQYMHSA-N 1 1 188.227 -1.839 10 0 AAAEMO O=C(C[N@H+]1CC[C@H](O)C1)NCCO 61711345 1188772831 /nfs/dbraw/zinc/77/28/31/1188772831.db2.gz WWAZAKCVTPZTSI-ZETCQYMHSA-N 1 1 188.227 -1.839 10 0 AAAEMO O=C(C[N@@H+]1CC[C@@H](O)C1)NCCO 61711344 1188773075 /nfs/dbraw/zinc/77/30/75/1188773075.db2.gz WWAZAKCVTPZTSI-SSDOTTSWSA-N 1 1 188.227 -1.839 10 0 AAAEMO O=C(C[N@H+]1CC[C@@H](O)C1)NCCO 61711344 1188773077 /nfs/dbraw/zinc/77/30/77/1188773077.db2.gz WWAZAKCVTPZTSI-SSDOTTSWSA-N 1 1 188.227 -1.839 10 0 AAAEMO C[C@H]([NH3+])C(=O)NCc1c[nH]nn1 306827065 1188802543 /nfs/dbraw/zinc/80/25/43/1188802543.db2.gz CRTXMKXNHSMDTK-BYPYZUCNSA-N 1 1 169.188 -1.232 10 0 AAAEMO O=C(NCc1c[nH]nn1)[C@H]1CC[NH2+]1 306848943 1188802683 /nfs/dbraw/zinc/80/26/83/1188802683.db2.gz NFHBUEYAHVYWMM-ZCFIWIBFSA-N 1 1 181.199 -1.217 10 0 AAAEMO OCC[N@H+]1CC[C@H](O)[C@@H](O)[C@@H]1CO 307685851 1188809352 /nfs/dbraw/zinc/80/93/52/1188809352.db2.gz ZYXJMQFYCAWQIL-FXQIFTODSA-N 1 1 191.227 -2.233 10 0 AAAEMO COCC[N@@H+]1C[C@H](O)C[C@H]1C(N)=O 393701632 1188821794 /nfs/dbraw/zinc/82/17/94/1188821794.db2.gz DUWJKXLUSQQVKO-RQJHMYQMSA-N 1 1 188.227 -1.447 10 0 AAAEMO COCC[N@H+]1C[C@H](O)C[C@H]1C(N)=O 393701632 1188821798 /nfs/dbraw/zinc/82/17/98/1188821798.db2.gz DUWJKXLUSQQVKO-RQJHMYQMSA-N 1 1 188.227 -1.447 10 0 AAAEMO C[C@@H]1C[N@H+](C)C[C@@H]1[NH+]=c1nn[n-]n1C 722274675 1446531593 /nfs/dbraw/zinc/53/15/93/1446531593.db2.gz YQANCEXSQWUQSX-RQJHMYQMSA-N 1 1 196.258 -1.006 10 0 AAAEMO C[C@@H]1C[N@@H+](C)C[C@@H]1[NH+]=c1nn[n-]n1C 722274675 1446531595 /nfs/dbraw/zinc/53/15/95/1446531595.db2.gz YQANCEXSQWUQSX-RQJHMYQMSA-N 1 1 196.258 -1.006 10 0 AAAEMO Cn1[n-]nnc1=[NH+][C@H]1COCC[C@H]1[NH3+] 710989185 1447052650 /nfs/dbraw/zinc/05/26/50/1447052650.db2.gz DYENRWAQEJXHGV-RITPCOANSA-N 1 1 198.230 -1.840 10 0 AAAEMO Cn1[n-]nnc1=[NH+]C[C@H]1CC[N@@H+]1C 642874817 1449656667 /nfs/dbraw/zinc/65/66/67/1449656667.db2.gz YAIRJDNNLDUETA-ZCFIWIBFSA-N 1 1 182.231 -1.252 10 0 AAAEMO Cn1[n-]nnc1=[NH+]C[C@H]1CC[N@H+]1C 642874817 1449656671 /nfs/dbraw/zinc/65/66/71/1449656671.db2.gz YAIRJDNNLDUETA-ZCFIWIBFSA-N 1 1 182.231 -1.252 10 0 AAAEMO C[N@H+]1CC[C@H]1Cn1[n-]nnc1=[NH2+] 642852361 1449751433 /nfs/dbraw/zinc/75/14/33/1449751433.db2.gz PCVKCKCMFOYECB-YFKPBYRVSA-N 1 1 168.204 -1.210 10 0 AAAEMO CN(C)[C@H]1CC[N@H+](C[C@H](O)CO)C1 122290404 697638043 /nfs/dbraw/zinc/63/80/43/697638043.db2.gz WTOVBSJUPXJVRV-IUCAKERBSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN(C)[C@H]1CC[N@@H+](C[C@H](O)CO)C1 122290404 697638046 /nfs/dbraw/zinc/63/80/46/697638046.db2.gz WTOVBSJUPXJVRV-IUCAKERBSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN(C)[C@@H]1CC[N@H+](C[C@H](O)CO)C1 122290189 697638177 /nfs/dbraw/zinc/63/81/77/697638177.db2.gz WTOVBSJUPXJVRV-BDAKNGLRSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN(C)[C@@H]1CC[N@@H+](C[C@H](O)CO)C1 122290189 697638180 /nfs/dbraw/zinc/63/81/80/697638180.db2.gz WTOVBSJUPXJVRV-BDAKNGLRSA-N 1 1 188.271 -1.025 10 0 AAAEMO OC[C@H](O)C[N@H+]1CCC[C@@H]1CO 133706779 697642874 /nfs/dbraw/zinc/64/28/74/697642874.db2.gz UASUZKZYWDDGQT-HTQZYQBOSA-N 1 1 175.228 -1.204 10 0 AAAEMO COCC[N@@H+](C)C[C@@H](O)CO 150195411 697656263 /nfs/dbraw/zinc/65/62/63/697656263.db2.gz GTRZBKGWUOIKTH-SSDOTTSWSA-N 1 1 163.217 -1.082 10 0 AAAEMO C[N@H+]1CC[C@@H]1Cn1[n-]nnc1=[NH2+] 642852360 1449885408 /nfs/dbraw/zinc/88/54/08/1449885408.db2.gz PCVKCKCMFOYECB-RXMQYKEDSA-N 1 1 168.204 -1.210 10 0 AAAEMO CC[N@@H+](CC(=O)NC)C[C@@H](O)CO 379363191 697843751 /nfs/dbraw/zinc/84/37/51/697843751.db2.gz JITNUNWSESFICW-SSDOTTSWSA-N 1 1 190.243 -1.593 10 0 AAAEMO CC[N@H+](CC(=O)NC)C[C@@H](O)CO 379363191 697843756 /nfs/dbraw/zinc/84/37/56/697843756.db2.gz JITNUNWSESFICW-SSDOTTSWSA-N 1 1 190.243 -1.593 10 0 AAAEMO C[C@H](C(N)=O)N(C)C(=O)C[NH+](C)C 379367951 697846464 /nfs/dbraw/zinc/84/64/64/697846464.db2.gz WKFVZBSLLIIOPM-ZCFIWIBFSA-N 1 1 187.243 -1.120 10 0 AAAEMO C[C@H](O)C[N@@H+](CCO)C[C@@H](O)CO 379373968 697850292 /nfs/dbraw/zinc/85/02/92/697850292.db2.gz XZPQJUGOTGCVEF-JGVFFNPUSA-N 1 1 193.243 -1.985 10 0 AAAEMO C[C@@H](O)C[N@@H+](CCO)C[C@@H](O)CO 379373967 697850551 /nfs/dbraw/zinc/85/05/51/697850551.db2.gz XZPQJUGOTGCVEF-HTQZYQBOSA-N 1 1 193.243 -1.985 10 0 AAAEMO OCCC[N@@H+](CCO)C[C@@H](O)CO 388268110 697948735 /nfs/dbraw/zinc/94/87/35/697948735.db2.gz GCVLXWUQHZIJEI-MRVPVSSYSA-N 1 1 193.243 -1.984 10 0 AAAEMO CNC(=O)CC[N@@H+](C)C[C@@H](O)CO 388623986 697981421 /nfs/dbraw/zinc/98/14/21/697981421.db2.gz IETDKOFSHBACQF-SSDOTTSWSA-N 1 1 190.243 -1.593 10 0 AAAEMO CO[C@@H]1C[N@@H+](C[C@@H](O)CO)C[C@H]1O 395324083 698034562 /nfs/dbraw/zinc/03/45/62/698034562.db2.gz NPSRWWLLBCYXOM-BWZBUEFSSA-N 1 1 191.227 -1.969 10 0 AAAEMO C[N@@H+](CCCO)CCn1cnnn1 712582332 698059676 /nfs/dbraw/zinc/05/96/76/698059676.db2.gz QVJSVBCIXPLASC-UHFFFAOYSA-N 1 1 185.231 -1.013 10 0 AAAEMO C[N@@H+](CCO)CCn1cnnn1 712580235 698059814 /nfs/dbraw/zinc/05/98/14/698059814.db2.gz KMXGYADPPXZVOB-UHFFFAOYSA-N 1 1 171.204 -1.403 10 0 AAAEMO CC[N@@H+](CCO)CCn1cnnn1 712580926 698059841 /nfs/dbraw/zinc/05/98/41/698059841.db2.gz NDFUWOSBIFUOGD-UHFFFAOYSA-N 1 1 185.231 -1.013 10 0 AAAEMO C[C@H](CO)[N@@H+](C)CCn1cnnn1 712581432 698059876 /nfs/dbraw/zinc/05/98/76/698059876.db2.gz NKOUYSURZYMTRO-SSDOTTSWSA-N 1 1 185.231 -1.014 10 0 AAAEMO C[C@@H](CO)[N@@H+](C)CCn1cnnn1 712581434 698059920 /nfs/dbraw/zinc/05/99/20/698059920.db2.gz NKOUYSURZYMTRO-ZETCQYMHSA-N 1 1 185.231 -1.014 10 0 AAAEMO C[NH+](C)CC(=O)N[C@]1(C)CCNC1=O 889040156 698149911 /nfs/dbraw/zinc/14/99/11/698149911.db2.gz AFMSCQVVNWQFPK-SECBINFHSA-N 1 1 199.254 -1.057 10 0 AAAEMO C[NH+](C)CC(=O)N[C@@]1(C)CCNC1=O 889040157 698150098 /nfs/dbraw/zinc/15/00/98/698150098.db2.gz AFMSCQVVNWQFPK-VIFPVBQESA-N 1 1 199.254 -1.057 10 0 AAAEMO Nc1nc(N)nc(N2CC[NH2+]CC2)n1 3619585 132177560 /nfs/dbraw/zinc/17/75/60/132177560.db2.gz KIBBUGBJMBIZHY-UHFFFAOYSA-N 1 1 195.230 -1.554 10 0 AAAEMO N[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1[NH3+] 34089253 343110237 /nfs/dbraw/zinc/11/02/37/343110237.db2.gz VUBSFQDNXFFAPF-UKFBFLRUSA-N 1 1 178.188 -3.289 10 0 AAAEMO OCC[N@H+]1CCOC[C@@H](O)C1 34195483 343113232 /nfs/dbraw/zinc/11/32/32/343113232.db2.gz UHUAYYOGYPXXOC-ZETCQYMHSA-N 1 1 161.201 -1.328 10 0 AAAEMO OCC[N@@H+]1CCO[C@H](CO)C1 34195478 343113257 /nfs/dbraw/zinc/11/32/57/343113257.db2.gz SNPOKDPVSDJFAK-ZETCQYMHSA-N 1 1 161.201 -1.328 10 0 AAAEMO OCC[N@H+]1CCO[C@H](CO)C1 34195478 343113258 /nfs/dbraw/zinc/11/32/58/343113258.db2.gz SNPOKDPVSDJFAK-ZETCQYMHSA-N 1 1 161.201 -1.328 10 0 AAAEMO CN1CC[C@H]([NH3+])[C@H](C(N)=O)C1 39065137 343195798 /nfs/dbraw/zinc/19/57/98/343195798.db2.gz FRWJTOQQTHAWFL-RITPCOANSA-N 1 1 157.217 -1.249 10 0 AAAEMO C[N@H+]1CC[C@@H]([NH3+])[C@H](C(N)=O)C1 39065139 343195824 /nfs/dbraw/zinc/19/58/24/343195824.db2.gz FRWJTOQQTHAWFL-PHDIDXHHSA-N 1 1 157.217 -1.249 10 0 AAAEMO C[N@@H+]1CC[C@@H](N)[C@H](C(N)=O)C1 39065139 343195825 /nfs/dbraw/zinc/19/58/25/343195825.db2.gz FRWJTOQQTHAWFL-PHDIDXHHSA-N 1 1 157.217 -1.249 10 0 AAAEMO C[N@H+]1CC[C@@H](N)[C@H](C(N)=O)C1 39065139 343195826 /nfs/dbraw/zinc/19/58/26/343195826.db2.gz FRWJTOQQTHAWFL-PHDIDXHHSA-N 1 1 157.217 -1.249 10 0 AAAEMO CN1CC[C@@H]([NH3+])[C@H](C(N)=O)C1 39065139 343195827 /nfs/dbraw/zinc/19/58/27/343195827.db2.gz FRWJTOQQTHAWFL-PHDIDXHHSA-N 1 1 157.217 -1.249 10 0 AAAEMO [NH3+][C@@H]1NN[C@H]2C(=O)CS[C@H]21 39134176 343203828 /nfs/dbraw/zinc/20/38/28/343203828.db2.gz HHQXOAPQRQPUPF-VPENINKCSA-N 1 1 159.214 -1.568 10 0 AAAEMO NC(=O)NC(=O)C[N@@H+]1CC[C@@H](O)C1 61708836 343362000 /nfs/dbraw/zinc/36/20/00/343362000.db2.gz NHACOYQIYVWQEB-RXMQYKEDSA-N 1 1 187.199 -1.752 10 0 AAAEMO NC(=O)NC(=O)C[N@H+]1CC[C@@H](O)C1 61708836 343362002 /nfs/dbraw/zinc/36/20/02/343362002.db2.gz NHACOYQIYVWQEB-RXMQYKEDSA-N 1 1 187.199 -1.752 10 0 AAAEMO CN1CCN(C)[C@H](CNC(N)=[NH2+])C1 68890682 343412818 /nfs/dbraw/zinc/41/28/18/343412818.db2.gz XKPCRFUTUNFPSV-SSDOTTSWSA-N 1 1 185.275 -1.285 10 0 AAAEMO NC(=O)[C@]1([NH3+])CCCS(=O)(=O)C1 68940687 343415733 /nfs/dbraw/zinc/41/57/33/343415733.db2.gz GCZFVPVYAWXNHT-LURJTMIESA-N 1 1 192.240 -1.622 10 0 AAAEMO NC(=O)[C@@]1([NH3+])CCCS(=O)(=O)C1 68940685 343415750 /nfs/dbraw/zinc/41/57/50/343415750.db2.gz GCZFVPVYAWXNHT-ZCFIWIBFSA-N 1 1 192.240 -1.622 10 0 AAAEMO O=C1C[C@H]([NH+]2CCC(O)CC2)C(=O)N1 106386136 343738348 /nfs/dbraw/zinc/73/83/48/343738348.db2.gz SUGXZGXKKZYOGY-ZETCQYMHSA-N 1 1 198.222 -1.142 10 0 AAAEMO CN1C[C@@H](N2CC[NH2+]CC2=O)CC1=O 116589435 343770319 /nfs/dbraw/zinc/77/03/19/343770319.db2.gz MNQMITSBCQKPHW-ZETCQYMHSA-N 1 1 197.238 -1.351 10 0 AAAEMO NC(=O)[C@@H](N)C[N@H+]1CCC[C@@H](O)C1 127904737 343821035 /nfs/dbraw/zinc/82/10/35/343821035.db2.gz SQKREMSEHKRNAM-RQJHMYQMSA-N 1 1 187.243 -1.744 10 0 AAAEMO NC(=O)[C@@H](N)CN1CCC[C@@H]([NH3+])C1 127894188 343821055 /nfs/dbraw/zinc/82/10/55/343821055.db2.gz XXTZXBVWLWSLSV-RQJHMYQMSA-N 1 1 186.259 -1.778 10 0 AAAEMO C[C@H](O)[C@@H]([NH3+])c1nc(N)n(C)n1 128311728 343828908 /nfs/dbraw/zinc/82/89/08/343828908.db2.gz ZPRSMRNPKHNSRL-IUYQGCFVSA-N 1 1 171.204 -1.222 10 0 AAAEMO C1NCNC2(CC[NH2+]CN2)N1 39095358 166085524 /nfs/dbraw/zinc/08/55/24/166085524.db2.gz CNKSAEZZQKUUCT-UHFFFAOYSA-N 1 1 157.221 -2.122 10 0 AAAEMO C1C[NH2+]C[C@H](CN2CCOCC2)N1 39115131 166096909 /nfs/dbraw/zinc/09/69/09/166096909.db2.gz GRVJXWHAFWTUOA-SECBINFHSA-N 1 1 185.271 -1.120 10 0 AAAEMO C1C[NH2+]C[C@@H](CN2CCOCC2)N1 39115130 166097823 /nfs/dbraw/zinc/09/78/23/166097823.db2.gz GRVJXWHAFWTUOA-VIFPVBQESA-N 1 1 185.271 -1.120 10 0 AAAEMO C1COC2(CNNC2)[NH2+]1 39095896 166099762 /nfs/dbraw/zinc/09/97/62/166099762.db2.gz JDBCAHCHLQBCDQ-UHFFFAOYSA-N 1 1 129.163 -1.590 10 0 AAAEMO C1N[C@@H]2COC[NH2+][C@@H]2CO1 34482133 166109375 /nfs/dbraw/zinc/10/93/75/166109375.db2.gz PDLXWHAYABTLOO-PHDIDXHHSA-N 1 1 144.174 -1.122 10 0 AAAEMO C1[NH2+]C2(CNNC2)CO1 39095957 166109397 /nfs/dbraw/zinc/10/93/97/166109397.db2.gz JADDTXBPBKLCOS-UHFFFAOYSA-N 1 1 129.163 -1.590 10 0 AAAEMO CC(=O)N1CC[NH2+][C@@H](CO)C1 39070661 166263694 /nfs/dbraw/zinc/26/36/94/166263694.db2.gz DGUZPMRLCVSJPU-SSDOTTSWSA-N 1 1 158.201 -1.201 10 0 AAAEMO CC(=O)N1CC[NH2+][C@H](CO)C1 39070657 166264517 /nfs/dbraw/zinc/26/45/17/166264517.db2.gz DGUZPMRLCVSJPU-ZETCQYMHSA-N 1 1 158.201 -1.201 10 0 AAAEMO CC(=O)N[C@@H]1C(=O)NC(=O)N[C@@H]1[NH3+] 39129107 166280063 /nfs/dbraw/zinc/28/00/63/166280063.db2.gz MJOZEDYKJKYABV-IMJSIDKUSA-N 1 1 186.171 -2.180 10 0 AAAEMO CC(=O)N[C@@H]1C(=O)NC(=O)N[C@H]1[NH3+] 39129103 166280690 /nfs/dbraw/zinc/28/06/90/166280690.db2.gz MJOZEDYKJKYABV-IUYQGCFVSA-N 1 1 186.171 -2.180 10 0 AAAEMO CC(=O)N[C@H]1C(=O)NC(=O)N[C@@H]1[NH3+] 39129105 166282710 /nfs/dbraw/zinc/28/27/10/166282710.db2.gz MJOZEDYKJKYABV-DMTCNVIQSA-N 1 1 186.171 -2.180 10 0 AAAEMO CC(=O)N[C@H]1C(=O)NC(=O)N[C@H]1[NH3+] 39129101 166283021 /nfs/dbraw/zinc/28/30/21/166283021.db2.gz MJOZEDYKJKYABV-QWWZWVQMSA-N 1 1 186.171 -2.180 10 0 AAAEMO CC(=O)Nc1[o+]nn(C)c1CO 83251609 166286691 /nfs/dbraw/zinc/28/66/91/166286691.db2.gz MZLJFNKHJAWRAL-UHFFFAOYSA-O 1 1 172.164 -1.050 10 0 AAAEMO CC(=O)[C@@H]([NH3+])CC(N)=O 31829421 166299065 /nfs/dbraw/zinc/29/90/65/166299065.db2.gz LKTYRECYQXJBDU-BYPYZUCNSA-N 1 1 130.147 -1.222 10 0 AAAEMO CC(=O)[C@H]([NH3+])CC(N)=O 39068462 166309447 /nfs/dbraw/zinc/30/94/47/166309447.db2.gz LKTYRECYQXJBDU-SCSAIBSYSA-N 1 1 130.147 -1.222 10 0 AAAEMO CC(C)(C)NC(=O)C[NH2+]CC(N)=O 20056819 166361941 /nfs/dbraw/zinc/36/19/41/166361941.db2.gz YLZHJHYLHRLHLE-UHFFFAOYSA-N 1 1 187.243 -1.024 10 0 AAAEMO CC(C)([NH2+][C@@H]1CC(=O)NC1=O)C(N)=O 103901402 166408279 /nfs/dbraw/zinc/40/82/79/166408279.db2.gz RDVXFBZYKSWODX-SCSAIBSYSA-N 1 1 199.210 -1.745 10 0 AAAEMO C[N@H+]1CCC[C@@](N)(C(N)=O)C1 133705537 343925017 /nfs/dbraw/zinc/92/50/17/343925017.db2.gz CHGDDPZLAVWOAM-ZETCQYMHSA-N 1 1 157.217 -1.105 10 0 AAAEMO CCN(C)C(=O)[C@H]([NH3+])CC(N)=O 37481934 167137177 /nfs/dbraw/zinc/13/71/77/167137177.db2.gz SFLMLGGUZXAVIF-RXMQYKEDSA-N 1 1 173.216 -1.333 10 0 AAAEMO CC[N@@H+](C)C[C@@H](N)C(N)=O 45382503 167142325 /nfs/dbraw/zinc/14/23/25/167142325.db2.gz XDXVZQXOGKIJRZ-RXMQYKEDSA-N 1 1 145.206 -1.249 10 0 AAAEMO CC[N@@H+](C)C[C@H](N)C(N)=O 45382499 167143956 /nfs/dbraw/zinc/14/39/56/167143956.db2.gz XDXVZQXOGKIJRZ-YFKPBYRVSA-N 1 1 145.206 -1.249 10 0 AAAEMO CCN(CC)C(=O)C[NH2+]CC(N)=O 20056817 167161262 /nfs/dbraw/zinc/16/12/62/167161262.db2.gz QPNGGBPKJFQMMO-UHFFFAOYSA-N 1 1 187.243 -1.070 10 0 AAAEMO CC[N@@H+](CCO)CC(=O)NC(N)=O 49754312 167183142 /nfs/dbraw/zinc/18/31/42/167183142.db2.gz TYSXSAQGQAUXQF-UHFFFAOYSA-N 1 1 189.215 -1.505 10 0 AAAEMO CCN(CCO)CC(=O)NCC[NH3+] 40605664 167183811 /nfs/dbraw/zinc/18/38/11/167183811.db2.gz ZKRMVGSGLMLKTL-UHFFFAOYSA-N 1 1 189.259 -1.625 10 0 AAAEMO CC[N@@H+](CCOC)C[C@@H](N)C(N)=O 45422932 167187494 /nfs/dbraw/zinc/18/74/94/167187494.db2.gz BEGNYUKIPMGBST-SSDOTTSWSA-N 1 1 189.259 -1.233 10 0 AAAEMO CC[N@@H+](CCOC)C[C@H](N)C(N)=O 45422931 167188919 /nfs/dbraw/zinc/18/89/19/167188919.db2.gz BEGNYUKIPMGBST-ZETCQYMHSA-N 1 1 189.259 -1.233 10 0 AAAEMO CCN1CCN(C[C@@H](O)C[NH3+])CC1 19685138 167212238 /nfs/dbraw/zinc/21/22/38/167212238.db2.gz OUPBUAJLPOPLGN-VIFPVBQESA-N 1 1 187.287 -1.057 10 0 AAAEMO CCN1CC[NH+](C[C@@H](O)CO)CC1 49806291 167213856 /nfs/dbraw/zinc/21/38/56/167213856.db2.gz FXUDCXLESGSEKO-SECBINFHSA-N 1 1 188.271 -1.023 10 0 AAAEMO CCN1CCN([C@H](C[NH3+])CO)CC1 77273886 167214009 /nfs/dbraw/zinc/21/40/09/167214009.db2.gz MWPSOWAPJJRCBI-SECBINFHSA-N 1 1 187.287 -1.057 10 0 AAAEMO CCN1CCN([C@@H](C[NH3+])CO)CC1 77273883 167215529 /nfs/dbraw/zinc/21/55/29/167215529.db2.gz MWPSOWAPJJRCBI-VIFPVBQESA-N 1 1 187.287 -1.057 10 0 AAAEMO CCN1CCN(C[C@H](O)C[NH3+])CC1 19685139 167215630 /nfs/dbraw/zinc/21/56/30/167215630.db2.gz OUPBUAJLPOPLGN-SECBINFHSA-N 1 1 187.287 -1.057 10 0 AAAEMO CC[N@H+]1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO 39937087 167226362 /nfs/dbraw/zinc/22/63/62/167226362.db2.gz DAYOICKCVBMUPS-HSNKUXOKSA-N 1 1 191.227 -2.235 10 0 AAAEMO CC[N@H+]1C[C@H](O)[C@H](O)[C@@H](O)[C@H]1CO 247960283 167227287 /nfs/dbraw/zinc/22/72/87/167227287.db2.gz DAYOICKCVBMUPS-KVPKETBZSA-N 1 1 191.227 -2.235 10 0 in-vitro AAAEMO CC[N@@H+]1C[C@@H](CO)NC[C@@H]1CO 62566769 167228096 /nfs/dbraw/zinc/22/80/96/167228096.db2.gz SPCKZBGLNVNPOI-JGVFFNPUSA-N 1 1 174.244 -1.367 10 0 AAAEMO CC[N@H+]1C[C@@H](CO)NC[C@@H]1CO 62566769 167228097 /nfs/dbraw/zinc/22/80/97/167228097.db2.gz SPCKZBGLNVNPOI-JGVFFNPUSA-N 1 1 174.244 -1.367 10 0 AAAEMO CC[N@H+]1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO 247960282 167228993 /nfs/dbraw/zinc/22/89/93/167228993.db2.gz DAYOICKCVBMUPS-CWKFCGSDSA-N 1 1 191.227 -2.235 10 0 AAAEMO CC[N@@H+]1C[C@H](CO)NC[C@@H]1CO 62566768 167229281 /nfs/dbraw/zinc/22/92/81/167229281.db2.gz SPCKZBGLNVNPOI-HTQZYQBOSA-N 1 1 174.244 -1.367 10 0 AAAEMO CC[N@H+]1C[C@H](CO)NC[C@@H]1CO 62566768 167229282 /nfs/dbraw/zinc/22/92/82/167229282.db2.gz SPCKZBGLNVNPOI-HTQZYQBOSA-N 1 1 174.244 -1.367 10 0 AAAEMO CC[N@H+]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO 39937088 167229353 /nfs/dbraw/zinc/22/93/53/167229353.db2.gz DAYOICKCVBMUPS-OSMVPFSASA-N 1 1 191.227 -2.235 10 0 AAAEMO CCNC(=O)C[NH2+][C@@H]1CC(=O)NC1=O 36853686 167236372 /nfs/dbraw/zinc/23/63/72/167236372.db2.gz RYHYOMAEHQWKIW-RXMQYKEDSA-N 1 1 199.210 -1.873 10 0 AAAEMO CCNC(=O)C[NH2+]CC(=O)NC 37116285 167236387 /nfs/dbraw/zinc/23/63/87/167236387.db2.gz LCSFVZRBKKWCGV-UHFFFAOYSA-N 1 1 173.216 -1.542 10 0 AAAEMO CCNC(=O)C[NH2+][C@H]1CC(=O)NC1=O 102669839 167237322 /nfs/dbraw/zinc/23/73/22/167237322.db2.gz RYHYOMAEHQWKIW-YFKPBYRVSA-N 1 1 199.210 -1.873 10 0 AAAEMO CCNC(=O)C[NH2+]CC(=O)NC1CC1 35141956 167237982 /nfs/dbraw/zinc/23/79/82/167237982.db2.gz AIQAOFASQPQVDD-UHFFFAOYSA-N 1 1 199.254 -1.009 10 0 AAAEMO CCNC(=O)C[NH2+]CC(N)=O 20056820 167239014 /nfs/dbraw/zinc/23/90/14/167239014.db2.gz SDWBRPKBOCHDER-UHFFFAOYSA-N 1 1 159.189 -1.803 10 0 AAAEMO CCNC(=O)Cn1cnc(C[NH3+])n1 61842920 167240420 /nfs/dbraw/zinc/24/04/20/167240420.db2.gz BDJJJMPZBXHCHV-UHFFFAOYSA-N 1 1 183.215 -1.127 10 0 AAAEMO CCNC(=O)[C@H]([NH3+])CC(N)=O 37481633 167248549 /nfs/dbraw/zinc/24/85/49/167248549.db2.gz RWBOZUARFPJNQG-SCSAIBSYSA-N 1 1 159.189 -1.675 10 0 AAAEMO CCNC(=O)[C@@H]([NH3+])CC(N)=O 37481634 167249530 /nfs/dbraw/zinc/24/95/30/167249530.db2.gz RWBOZUARFPJNQG-BYPYZUCNSA-N 1 1 159.189 -1.675 10 0 AAAEMO CC[NH2+]C1(C(N)=O)CNC1 71788832 167259009 /nfs/dbraw/zinc/25/90/09/167259009.db2.gz JLABETSEVZGJOC-UHFFFAOYSA-N 1 1 143.190 -1.577 10 0 AAAEMO CC[NH2+]C[C@@H](O)CN 71495180 167268911 /nfs/dbraw/zinc/26/89/11/167268911.db2.gz JZELTMQDHIZOHD-YFKPBYRVSA-N 1 1 118.180 -1.085 10 0 AAAEMO CC[NH2+]C[C@H](O)CN 71495179 167272313 /nfs/dbraw/zinc/27/23/13/167272313.db2.gz JZELTMQDHIZOHD-RXMQYKEDSA-N 1 1 118.180 -1.085 10 0 AAAEMO CCOCCOC(=O)[C@@H]([NH3+])CO 48632669 167391013 /nfs/dbraw/zinc/39/10/13/167391013.db2.gz QDUVKONDFSODLG-LURJTMIESA-N 1 1 177.200 -1.114 10 0 AAAEMO CCOCCOC(=O)[C@H]([NH3+])CO 48632668 167391022 /nfs/dbraw/zinc/39/10/22/167391022.db2.gz QDUVKONDFSODLG-ZCFIWIBFSA-N 1 1 177.200 -1.114 10 0 AAAEMO CCOC[C@@H](O)C[NH2+]CCN 19365102 167396251 /nfs/dbraw/zinc/39/62/51/167396251.db2.gz OFDVBPAVJSHGHE-ZETCQYMHSA-N 1 1 162.233 -1.068 10 0 AAAEMO CCOC[C@H](O)C[NH2+]CCN 22040102 167397990 /nfs/dbraw/zinc/39/79/90/167397990.db2.gz OFDVBPAVJSHGHE-SSDOTTSWSA-N 1 1 162.233 -1.068 10 0 AAAEMO CN(C(=O)[C@H]([NH3+])CC(N)=O)C1CC1 37481938 167817417 /nfs/dbraw/zinc/81/74/17/167817417.db2.gz QUVRFZGYFLZACD-ZCFIWIBFSA-N 1 1 185.227 -1.190 10 0 AAAEMO CNC(=O)C[NH2+]CC(=O)NC(N)=O 37207665 167955275 /nfs/dbraw/zinc/95/52/75/167955275.db2.gz DEFDRVBVIAKKSU-UHFFFAOYSA-N 1 1 188.187 -2.483 10 0 AAAEMO CNC(=O)[C@@H]([NH3+])CC(N)=O 34769997 167967786 /nfs/dbraw/zinc/96/77/86/167967786.db2.gz UFOPBFRMLYDHEJ-VKHMYHEASA-N 1 1 145.162 -2.065 10 0 AAAEMO CNC(=O)[C@H]([NH3+])CC(N)=O 34769995 167972465 /nfs/dbraw/zinc/97/24/65/167972465.db2.gz UFOPBFRMLYDHEJ-GSVOUGTGSA-N 1 1 145.162 -2.065 10 0 AAAEMO CN[C@@H]1CS(=O)(=O)C[C@H]1[NH3+] 31990331 168042767 /nfs/dbraw/zinc/04/27/67/168042767.db2.gz KSEJCJIUFUGUMH-RFZPGFLSSA-N 1 1 164.230 -1.670 10 0 AAAEMO CN[C@@H]1CS(=O)(=O)C[C@@H]1[NH3+] 31990324 168043551 /nfs/dbraw/zinc/04/35/51/168043551.db2.gz KSEJCJIUFUGUMH-CRCLSJGQSA-N 1 1 164.230 -1.670 10 0 AAAEMO CN[C@@H]1CS(=O)(=O)C[C@@H]1[NH2+]C 75568719 168043768 /nfs/dbraw/zinc/04/37/68/168043768.db2.gz NGDIWTFFMWJOEX-OLQVQODUSA-N 1 1 178.257 -1.409 10 0 AAAEMO CN[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1C[NH3+] 78931392 168045479 /nfs/dbraw/zinc/04/54/79/168045479.db2.gz CISIOJUZZJRESV-JRTVQGFMSA-N 1 1 176.216 -2.346 10 0 biogenic,in-vitro AAAEMO CN[C@@]1(C(N)=O)CC[N@H+](C)C1 61991053 168046042 /nfs/dbraw/zinc/04/60/42/168046042.db2.gz KZNACHPTZJEBTI-ZETCQYMHSA-N 1 1 157.217 -1.235 10 0 AAAEMO CN[C@@]1(C(N)=O)CC[N@@H+](C)C1 61991053 168046043 /nfs/dbraw/zinc/04/60/43/168046043.db2.gz KZNACHPTZJEBTI-ZETCQYMHSA-N 1 1 157.217 -1.235 10 0 AAAEMO CN[C@H]1CS(=O)(=O)C[C@@H]1[NH3+] 31990327 168059092 /nfs/dbraw/zinc/05/90/92/168059092.db2.gz KSEJCJIUFUGUMH-WHFBIAKZSA-N 1 1 164.230 -1.670 10 0 AAAEMO CN[C@H]1CS(=O)(=O)C[C@H]1[NH3+] 31990333 168059872 /nfs/dbraw/zinc/05/98/72/168059872.db2.gz KSEJCJIUFUGUMH-UHNVWZDZSA-N 1 1 164.230 -1.670 10 0 AAAEMO CN[C@]1(C(N)=O)CC[N@H+](C)C1 61991052 168060443 /nfs/dbraw/zinc/06/04/43/168060443.db2.gz KZNACHPTZJEBTI-SSDOTTSWSA-N 1 1 157.217 -1.235 10 0 AAAEMO CN[C@]1(C(N)=O)CC[N@@H+](C)C1 61991052 168060444 /nfs/dbraw/zinc/06/04/44/168060444.db2.gz KZNACHPTZJEBTI-SSDOTTSWSA-N 1 1 157.217 -1.235 10 0 AAAEMO COC(=O)[C@@H]([NH3+])CCO 40699919 168107907 /nfs/dbraw/zinc/10/79/07/168107907.db2.gz QDMZCBABQCORRW-BYPYZUCNSA-N 1 1 133.147 -1.131 10 0 AAAEMO COC(=O)[C@@H]1NC(=O)[C@H]1[NH3+] 34253535 168113039 /nfs/dbraw/zinc/11/30/39/168113039.db2.gz KDGBDILWXRRBDF-STHAYSLISA-N 1 1 144.130 -2.015 10 0 AAAEMO COC(=O)[C@@H]1NC(=O)[C@@H]1[NH3+] 34253537 168113811 /nfs/dbraw/zinc/11/38/11/168113811.db2.gz KDGBDILWXRRBDF-PWNYCUMCSA-N 1 1 144.130 -2.015 10 0 AAAEMO COC(=O)[C@@]1([NH3+])C[C@H]1CO 39087553 168115512 /nfs/dbraw/zinc/11/55/12/168115512.db2.gz QMPFHYRERLLRMN-UJURSFKZSA-N 1 1 145.158 -1.131 10 0 AAAEMO COC(=O)[C@@]1([NH3+])C[C@@H]1CO 39087552 168115858 /nfs/dbraw/zinc/11/58/58/168115858.db2.gz QMPFHYRERLLRMN-INEUFUBQSA-N 1 1 145.158 -1.131 10 0 AAAEMO COC(=O)[C@@]1([NH3+])C[C@H](O)[C@H](O)C1 100131861 168115941 /nfs/dbraw/zinc/11/59/41/168115941.db2.gz BPNAQUBMUSHXSS-KCQQBQQISA-N 1 1 175.184 -1.628 10 0 AAAEMO COC(=O)[C@H]([NH3+])CCO 40699918 168118336 /nfs/dbraw/zinc/11/83/36/168118336.db2.gz QDMZCBABQCORRW-SCSAIBSYSA-N 1 1 133.147 -1.131 10 0 AAAEMO COC(=O)[C@H]([NH3+])CCON 34075509 168118960 /nfs/dbraw/zinc/11/89/60/168118960.db2.gz CMHKHPKHWVVBPE-SCSAIBSYSA-N 1 1 148.162 -1.233 10 0 AAAEMO COC(=O)[C@H]1NC(=O)[C@H]1[NH3+] 34253534 168124157 /nfs/dbraw/zinc/12/41/57/168124157.db2.gz KDGBDILWXRRBDF-HRFVKAFMSA-N 1 1 144.130 -2.015 10 0 AAAEMO COC(=O)[C@H]1NC(=O)[C@@H]1[NH3+] 34253536 168124338 /nfs/dbraw/zinc/12/43/38/168124338.db2.gz KDGBDILWXRRBDF-GBXIJSLDSA-N 1 1 144.130 -2.015 10 0 AAAEMO COC(=O)[C@]1([NH3+])C[C@H]1CO 34539909 168125191 /nfs/dbraw/zinc/12/51/91/168125191.db2.gz QMPFHYRERLLRMN-NJGYIYPDSA-N 1 1 145.158 -1.131 10 0 AAAEMO COC(=O)[C@]1([NH3+])C[C@@H]1CO 39087551 168125687 /nfs/dbraw/zinc/12/56/87/168125687.db2.gz QMPFHYRERLLRMN-XINAWCOVSA-N 1 1 145.158 -1.131 10 0 AAAEMO COCC[N@H+](C)CC(=O)NCCO 42459988 168158472 /nfs/dbraw/zinc/15/84/72/168158472.db2.gz RVHPCHRVISBFOT-UHFFFAOYSA-N 1 1 190.243 -1.327 10 0 AAAEMO COCC[N@@H+](C)CC(=O)NCCO 42459988 168158474 /nfs/dbraw/zinc/15/84/74/168158474.db2.gz RVHPCHRVISBFOT-UHFFFAOYSA-N 1 1 190.243 -1.327 10 0 AAAEMO COCC[N@@H+](C)C[C@H](N)C(N)=O 45425017 168159682 /nfs/dbraw/zinc/15/96/82/168159682.db2.gz RGCKPBGTJHSFPN-LURJTMIESA-N 1 1 175.232 -1.623 10 0 AAAEMO COCCN(C)C[C@H]([NH3+])C(N)=O 45425017 168159685 /nfs/dbraw/zinc/15/96/85/168159685.db2.gz RGCKPBGTJHSFPN-LURJTMIESA-N 1 1 175.232 -1.623 10 0 AAAEMO COCC[N@@H+](C)C[C@](C)(N)C(N)=O 45280247 168160868 /nfs/dbraw/zinc/16/08/68/168160868.db2.gz PLFLWROJESROIK-QMMMGPOBSA-N 1 1 189.259 -1.233 10 0 AAAEMO COCCN(C)C[C@](C)([NH3+])C(N)=O 45280247 168160869 /nfs/dbraw/zinc/16/08/69/168160869.db2.gz PLFLWROJESROIK-QMMMGPOBSA-N 1 1 189.259 -1.233 10 0 AAAEMO COCC[N@@H+](C)C[C@@](C)(N)C(N)=O 45280246 168161303 /nfs/dbraw/zinc/16/13/03/168161303.db2.gz PLFLWROJESROIK-MRVPVSSYSA-N 1 1 189.259 -1.233 10 0 AAAEMO COCCN(C)C[C@@](C)([NH3+])C(N)=O 45280246 168161304 /nfs/dbraw/zinc/16/13/04/168161304.db2.gz PLFLWROJESROIK-MRVPVSSYSA-N 1 1 189.259 -1.233 10 0 AAAEMO COCC[N@@H+](C)C[C@@H](N)C(N)=O 45425020 168162091 /nfs/dbraw/zinc/16/20/91/168162091.db2.gz RGCKPBGTJHSFPN-ZCFIWIBFSA-N 1 1 175.232 -1.623 10 0 AAAEMO COCCN(C)C[C@@H]([NH3+])C(N)=O 45425020 168162094 /nfs/dbraw/zinc/16/20/94/168162094.db2.gz RGCKPBGTJHSFPN-ZCFIWIBFSA-N 1 1 175.232 -1.623 10 0 AAAEMO COCCNC(=O)C[N@H+](C)CCO 41392330 168164308 /nfs/dbraw/zinc/16/43/08/168164308.db2.gz DPVSBKLVTUDAGJ-UHFFFAOYSA-N 1 1 190.243 -1.327 10 0 AAAEMO COCCNC(=O)C[N@@H+](C)CCO 41392330 168164311 /nfs/dbraw/zinc/16/43/11/168164311.db2.gz DPVSBKLVTUDAGJ-UHFFFAOYSA-N 1 1 190.243 -1.327 10 0 AAAEMO COCCNCCNC(N)=[NH2+] 71973560 168165298 /nfs/dbraw/zinc/16/52/98/168165298.db2.gz IDZKHVUTHSTNSK-UHFFFAOYSA-N 1 1 160.221 -1.295 10 0 AAAEMO COCCNC[C@H](O)C[NH3+] 71495364 168166210 /nfs/dbraw/zinc/16/62/10/168166210.db2.gz NUISSAVTDACYCC-ZCFIWIBFSA-N 1 1 148.206 -1.458 10 0 AAAEMO COCCNC(=O)C[NH2+]CC(N)=O 42225592 168166368 /nfs/dbraw/zinc/16/63/68/168166368.db2.gz FDVTZKAKSYMODC-UHFFFAOYSA-N 1 1 189.215 -2.176 10 0 AAAEMO COCCNC[C@@H](O)C[NH3+] 71495365 168166537 /nfs/dbraw/zinc/16/65/37/168166537.db2.gz NUISSAVTDACYCC-LURJTMIESA-N 1 1 148.206 -1.458 10 0 AAAEMO COCCNCC1C(=O)[O+]=NN1C 83235956 168167894 /nfs/dbraw/zinc/16/78/94/168167894.db2.gz LHKWKFFQGPUUNA-UHFFFAOYSA-O 1 1 188.207 -1.059 10 0 AAAEMO COCCOC(=O)[C@@H]([NH3+])CO 39058355 168169539 /nfs/dbraw/zinc/16/95/39/168169539.db2.gz BYPIXLNVGUHCFQ-YFKPBYRVSA-N 1 1 163.173 -1.504 10 0 AAAEMO COCCOC(=O)[C@H]([NH3+])CO 48638781 168170279 /nfs/dbraw/zinc/17/02/79/168170279.db2.gz BYPIXLNVGUHCFQ-RXMQYKEDSA-N 1 1 163.173 -1.504 10 0 AAAEMO COC[C@@H](O)C[N@@H+](C)CCC(N)=O 43639275 168182360 /nfs/dbraw/zinc/18/23/60/168182360.db2.gz HWSHEFWDRPXMFM-ZETCQYMHSA-N 1 1 190.243 -1.199 10 0 AAAEMO COC[C@@H](N)[C@@H]([NH3+])COC 75538221 168183186 /nfs/dbraw/zinc/18/31/86/168183186.db2.gz FDNVSPLUDUEDAK-OLQVQODUSA-N 1 1 148.206 -1.066 10 0 AAAEMO COC[C@@H](O)C[N@H+](C)CC(N)=O 43639191 168183828 /nfs/dbraw/zinc/18/38/28/168183828.db2.gz NHFIGCRDIOLSHL-LURJTMIESA-N 1 1 176.216 -1.589 10 0 AAAEMO COC[C@@H](O)C[N@@H+](C)CC(N)=O 43639191 168183829 /nfs/dbraw/zinc/18/38/29/168183829.db2.gz NHFIGCRDIOLSHL-LURJTMIESA-N 1 1 176.216 -1.589 10 0 AAAEMO COC[C@@H](O)C[N@@H+](C)CCO 42512441 168183874 /nfs/dbraw/zinc/18/38/74/168183874.db2.gz MDMIOGRTTOSNQK-ZETCQYMHSA-N 1 1 163.217 -1.082 10 0 AAAEMO COC[C@@H](O)C[N@@H+](C)[C@@H](C)C(N)=O 50117247 168184008 /nfs/dbraw/zinc/18/40/08/168184008.db2.gz JWCDHXQDQAANSI-BQBZGAKWSA-N 1 1 190.243 -1.201 10 0 AAAEMO COC[C@H](O)C[N@H+](C)CC(N)=O 43639192 168191113 /nfs/dbraw/zinc/19/11/13/168191113.db2.gz NHFIGCRDIOLSHL-ZCFIWIBFSA-N 1 1 176.216 -1.589 10 0 AAAEMO COC[C@H](O)C[N@@H+](C)CC(N)=O 43639192 168191114 /nfs/dbraw/zinc/19/11/14/168191114.db2.gz NHFIGCRDIOLSHL-ZCFIWIBFSA-N 1 1 176.216 -1.589 10 0 AAAEMO COC[C@H](O)C[N@@H+](C)CCO 42512444 168191581 /nfs/dbraw/zinc/19/15/81/168191581.db2.gz MDMIOGRTTOSNQK-SSDOTTSWSA-N 1 1 163.217 -1.082 10 0 AAAEMO COC[C@H](O)C[N@@H+](C)CCC(N)=O 43639276 168191725 /nfs/dbraw/zinc/19/17/25/168191725.db2.gz HWSHEFWDRPXMFM-SSDOTTSWSA-N 1 1 190.243 -1.199 10 0 AAAEMO CON(C)C(=O)[C@H]([NH3+])CC(N)=O 40859627 168200167 /nfs/dbraw/zinc/20/01/67/168200167.db2.gz FJXMQCOYNUYEGK-SCSAIBSYSA-N 1 1 175.188 -1.791 10 0 AAAEMO CO[C@@H]1C[NH2+]C[C@@H](CO)O1 72179439 168209306 /nfs/dbraw/zinc/20/93/06/168209306.db2.gz BLCNYFFKDWCFNU-WDSKDSINSA-N 1 1 147.174 -1.060 10 0 AAAEMO CO[C@@H]1C[C@@H]([NH3+])[C@H](O)[C@H]1N 35822548 168209550 /nfs/dbraw/zinc/20/95/50/168209550.db2.gz UIBJZAMUHICWET-ZXXMMSQZSA-N 1 1 146.190 -1.579 10 0 AAAEMO CS(=O)(=O)CCNCCC[NH3+] 51355672 168292655 /nfs/dbraw/zinc/29/26/55/168292655.db2.gz YFLSZEDNHVKBOF-UHFFFAOYSA-N 1 1 180.273 -1.031 10 0 AAAEMO C[C@@H](C(=O)[O-])[C@H]([NH3+])C[NH3+] 44468830 168328186 /nfs/dbraw/zinc/32/81/86/168328186.db2.gz WINSMAQNWGIWPD-QWWZWVQMSA-N 1 1 132.163 -1.007 10 0 AAAEMO C[C@@H](C(=O)[O-])[C@@H]([NH3+])C[NH3+] 44468836 168328213 /nfs/dbraw/zinc/32/82/13/168328213.db2.gz WINSMAQNWGIWPD-DMTCNVIQSA-N 1 1 132.163 -1.007 10 0 AAAEMO C[C@@H](C(N)=O)[NH+](CCO)CCO 49753613 168329206 /nfs/dbraw/zinc/32/92/06/168329206.db2.gz DIPAVANWDLNNED-LURJTMIESA-N 1 1 176.216 -1.853 10 0 AAAEMO C[C@@H](C(N)=O)n1cnc(C[NH3+])n1 61843001 168329348 /nfs/dbraw/zinc/32/93/48/168329348.db2.gz VKTBIPHRKYYHOE-BYPYZUCNSA-N 1 1 169.188 -1.217 10 0 AAAEMO C[C@@H](C[N@H+](C)CCN)C(N)=O 41055594 168340636 /nfs/dbraw/zinc/34/06/36/168340636.db2.gz DCHYWBOPGXDZHJ-LURJTMIESA-N 1 1 159.233 -1.002 10 0 AAAEMO C[C@@H](C[N@@H+](C)CCN)C(N)=O 41055594 168340638 /nfs/dbraw/zinc/34/06/38/168340638.db2.gz DCHYWBOPGXDZHJ-LURJTMIESA-N 1 1 159.233 -1.002 10 0 AAAEMO C[C@@H](C[NH3+])N1CCN(CCO)CC1 19794319 168345322 /nfs/dbraw/zinc/34/53/22/168345322.db2.gz NIYGQOSUIYOEML-VIFPVBQESA-N 1 1 187.287 -1.057 10 0 AAAEMO C[C@@H](C[NH3+])NCCO 19367529 168345335 /nfs/dbraw/zinc/34/53/35/168345335.db2.gz QLSQYTKEUVPIJA-YFKPBYRVSA-N 1 1 118.180 -1.085 10 0 AAAEMO C[C@@H](CN[C@@H]1CC(=O)NC1=O)[NH+](C)C 38089034 168349228 /nfs/dbraw/zinc/34/92/28/168349228.db2.gz NVMVMDXVIVTDSX-NKWVEPMBSA-N 1 1 199.254 -1.059 10 0 AAAEMO C[C@@H](CN[C@H]1CC(=O)NC1=O)[NH+](C)C 103404676 168349493 /nfs/dbraw/zinc/34/94/93/168349493.db2.gz NVMVMDXVIVTDSX-BQBZGAKWSA-N 1 1 199.254 -1.059 10 0 AAAEMO C[C@@H]([NH3+])C(=O)OC[C@H](O)CO 210191646 168358212 /nfs/dbraw/zinc/35/82/12/168358212.db2.gz XFGOYBHCRRBKHR-RFZPGFLSSA-N 1 1 163.173 -1.770 10 0 AAAEMO C[C@@H]([NH3+])C(=O)OCC(N)=O 210191495 168358459 /nfs/dbraw/zinc/35/84/59/168358459.db2.gz SFEWUVLLRMZYAD-GSVOUGTGSA-N 1 1 146.146 -1.638 10 0 AAAEMO C[C@@H]([NH3+])C(=O)OC[C@@H](O)CO 210191677 168359247 /nfs/dbraw/zinc/35/92/47/168359247.db2.gz XFGOYBHCRRBKHR-UHNVWZDZSA-N 1 1 163.173 -1.770 10 0 AAAEMO C[C@@H]([NH3+])C(=O)NCc1nnc[nH]1 37920075 168359302 /nfs/dbraw/zinc/35/93/02/168359302.db2.gz CXBCYGVXTMNREM-SCSAIBSYSA-N 1 1 169.188 -1.232 10 0 AAAEMO C[C@@H]([NH3+])C(=O)OC(CO)CO 39072938 168359352 /nfs/dbraw/zinc/35/93/52/168359352.db2.gz VJMZBTUOQWMJMB-SCSAIBSYSA-N 1 1 163.173 -1.770 10 0 AAAEMO C[C@@H]([NH3+])[C@H]1CNCCN1 36415423 168368136 /nfs/dbraw/zinc/36/81/36/168368136.db2.gz HRZIKVFUSMDSCU-PHDIDXHHSA-N 1 1 129.207 -1.105 10 0 AAAEMO C[C@@H]([NH3+])[C@@H]1CNCCN1 36415419 168368327 /nfs/dbraw/zinc/36/83/27/168368327.db2.gz HRZIKVFUSMDSCU-RITPCOANSA-N 1 1 129.207 -1.105 10 0 AAAEMO C[C@@H](NCCC[NH3+])C(=O)NC(N)=O 51355715 168381352 /nfs/dbraw/zinc/38/13/52/168381352.db2.gz JXDUHUXZXJOIMX-RXMQYKEDSA-N 1 1 188.231 -1.492 10 0 AAAEMO C[C@@H](NCCC[NH3+])C(N)=O 51355729 168381987 /nfs/dbraw/zinc/38/19/87/168381987.db2.gz LWHZCCPQPKCTJS-RXMQYKEDSA-N 1 1 145.206 -1.201 10 0 AAAEMO C[C@@H]([NH2+][C@@H]1CC(=O)NC1=O)C(N)=O 36853677 168382911 /nfs/dbraw/zinc/38/29/11/168382911.db2.gz YENNZQSEEHEAHY-QWWZWVQMSA-N 1 1 185.183 -2.135 10 0 AAAEMO C[C@@H]([NH2+][C@@H]1CC(=O)N(C)C1=O)C(N)=O 36850817 168382952 /nfs/dbraw/zinc/38/29/52/168382952.db2.gz GCRUHXAAZFHQSA-RFZPGFLSSA-N 1 1 199.210 -1.793 10 0 AAAEMO C[C@@H]([NH2+][C@H]1CC(=O)NC1=O)C(N)=O 102669818 168385608 /nfs/dbraw/zinc/38/56/08/168385608.db2.gz YENNZQSEEHEAHY-DMTCNVIQSA-N 1 1 185.183 -2.135 10 0 AAAEMO C[C@@H]([NH2+][C@H]1CC(=O)N(C)C1=O)C(N)=O 102665034 168386175 /nfs/dbraw/zinc/38/61/75/168386175.db2.gz GCRUHXAAZFHQSA-UHNVWZDZSA-N 1 1 199.210 -1.793 10 0 AAAEMO C[C@@H](O)C[N@@H+](C)CC(=O)NC(N)=O 51821348 168390554 /nfs/dbraw/zinc/39/05/54/168390554.db2.gz RIEFGDOOYZFRRB-RXMQYKEDSA-N 1 1 189.215 -1.506 10 0 AAAEMO C[C@@H](O)C[N@@H+](C)[C@@H]1CC(=O)NC1=O 51821937 168390583 /nfs/dbraw/zinc/39/05/83/168390583.db2.gz SJMFFYYKEUZAGV-PHDIDXHHSA-N 1 1 186.211 -1.286 10 0 AAAEMO C[C@@H](O)C[N@@H+](C)CC(=O)NCCO 51839523 168391464 /nfs/dbraw/zinc/39/14/64/168391464.db2.gz ZJRIDMCDYDFGQT-SSDOTTSWSA-N 1 1 190.243 -1.593 10 0 AAAEMO C[C@@H](O)CN(C)CC(=O)NCC[NH3+] 51818640 168392103 /nfs/dbraw/zinc/39/21/03/168392103.db2.gz OVHNUHCLXDQBGQ-SSDOTTSWSA-N 1 1 189.259 -1.626 10 0 AAAEMO C[C@@H](O)CNC(=O)[C@@H]([NH3+])CC(N)=O 37482074 168392967 /nfs/dbraw/zinc/39/29/67/168392967.db2.gz JWDUVSNNOCPTRB-UHNVWZDZSA-N 1 1 189.215 -2.314 10 0 AAAEMO C[C@@H](O)CNC(=O)[C@H]([NH3+])CC(N)=O 37482072 168394640 /nfs/dbraw/zinc/39/46/40/168394640.db2.gz JWDUVSNNOCPTRB-RFZPGFLSSA-N 1 1 189.215 -2.314 10 0 AAAEMO C[C@@H](O)CN1CCN(CC[NH3+])CC1 34165852 168394909 /nfs/dbraw/zinc/39/49/09/168394909.db2.gz RIJVOTKRVIPNIZ-SECBINFHSA-N 1 1 187.287 -1.057 10 0 AAAEMO C[C@@H](O)[NH2+]CCN 19360522 168397467 /nfs/dbraw/zinc/39/74/67/168397467.db2.gz IRTOOLQOINXNHY-SCSAIBSYSA-N 1 1 104.153 -1.127 10 0 AAAEMO C[C@@H](O)[C@@H]1C[NH2+]CCN1 39095759 168399198 /nfs/dbraw/zinc/39/91/98/168399198.db2.gz YVHVHZUKKIGCAF-RITPCOANSA-N 1 1 130.191 -1.071 10 0 AAAEMO Cn1cc(C(N)=[NH2+])[nH]c1=O 39078638 169037052 /nfs/dbraw/zinc/03/70/52/169037052.db2.gz WNMSWWYEMLTCPZ-UHFFFAOYSA-N 1 1 140.146 -1.003 10 0 AAAEMO Cn1cc(C[NH2+]CC(N)=O)cn1 20074866 169037922 /nfs/dbraw/zinc/03/79/22/169037922.db2.gz VYILTFUYYJKIEE-UHFFFAOYSA-N 1 1 168.200 -1.005 10 0 AAAEMO Cn1cc(N)n(C)/c1=[NH+]\N 100229596 169039626 /nfs/dbraw/zinc/03/96/26/169039626.db2.gz YEHCCFGYOOUNTN-YVMONPNESA-N 1 1 141.178 -1.280 10 0 AAAEMO Cn1cc([C@@H]([NH3+])C(N)=O)cn1 37459978 169041084 /nfs/dbraw/zinc/04/10/84/169041084.db2.gz BFVVBYZUATUPBM-RXMQYKEDSA-N 1 1 154.173 -1.095 10 0 AAAEMO Cn1cc([C@H]([NH3+])C(N)=O)cn1 37459977 169041994 /nfs/dbraw/zinc/04/19/94/169041994.db2.gz BFVVBYZUATUPBM-YFKPBYRVSA-N 1 1 154.173 -1.095 10 0 AAAEMO Cn1cnnc1C[NH2+]CCO 50417428 169059141 /nfs/dbraw/zinc/05/91/41/169059141.db2.gz CFTBDHIBDXKWOL-UHFFFAOYSA-N 1 1 156.189 -1.103 10 0 AAAEMO Cn1cnnc1C[NH2+]C[C@H](O)CO 50417798 169060265 /nfs/dbraw/zinc/06/02/65/169060265.db2.gz ATLREJPFIJTSCS-LURJTMIESA-N 1 1 186.215 -1.742 10 0 AAAEMO Cn1cnnc1C[NH2+]CCC(N)=O 50417326 169060282 /nfs/dbraw/zinc/06/02/82/169060282.db2.gz MRRCEWHVBYLDOZ-UHFFFAOYSA-N 1 1 183.215 -1.220 10 0 AAAEMO Cn1nnc(CN)c1C[NH3+] 19051629 169067564 /nfs/dbraw/zinc/06/75/64/169067564.db2.gz KZBRMTCNZPPBIJ-UHFFFAOYSA-N 1 1 141.178 -1.268 10 0 AAAEMO Cn1ncnc1CN1CC[NH2+]CC1=O 83824127 169068015 /nfs/dbraw/zinc/06/80/15/169068015.db2.gz VUQLKTAFWFPHBD-UHFFFAOYSA-N 1 1 195.226 -1.253 10 0 AAAEMO Cn1nnnc1C(=O)C[NH3+] 82410102 169069867 /nfs/dbraw/zinc/06/98/67/169069867.db2.gz MAKIWKRQWDWWHN-UHFFFAOYSA-N 1 1 141.134 -1.649 10 0 AAAEMO NNc1[nH+]cncc1N 18190406 169133926 /nfs/dbraw/zinc/13/39/26/169133926.db2.gz RJBJAKCZIOUNMC-UHFFFAOYSA-N 1 1 125.135 -1.234 10 0 AAAEMO NNC(=[NH2+])CNc1nc(N)n[nH]1 62718378 169136530 /nfs/dbraw/zinc/13/65/30/169136530.db2.gz BLVMWKAAFZSKKL-UHFFFAOYSA-N 1 1 170.180 -1.761 10 0 AAAEMO NC(=[NH2+])C(=[NH2+])NCC(=O)[O-] 28243441 169136982 /nfs/dbraw/zinc/13/69/82/169136982.db2.gz HKGHNBFQBQCNDB-UHFFFAOYSA-N 1 1 144.134 -1.426 10 0 AAAEMO NC(=[NH2+])NCc1nc[nH]n1 52019254 169137310 /nfs/dbraw/zinc/13/73/10/169137310.db2.gz HIIRMHCYJUEIBC-UHFFFAOYSA-N 1 1 140.150 -1.212 10 0 AAAEMO NC(=[NH2+])NCCNCCCO 71973565 169137391 /nfs/dbraw/zinc/13/73/91/169137391.db2.gz XAHVRTKLNHFVMI-UHFFFAOYSA-N 1 1 160.221 -1.559 10 0 AAAEMO NC(=[NH2+])NCCNCCO 71973519 169137928 /nfs/dbraw/zinc/13/79/28/169137928.db2.gz GKCJASRWOSGKAV-UHFFFAOYSA-N 1 1 146.194 -1.949 10 0 AAAEMO NC(=[NH2+])NCCNCCOCCO 71973563 169138449 /nfs/dbraw/zinc/13/84/49/169138449.db2.gz QVLZGLFXTWTCIS-UHFFFAOYSA-N 1 1 190.247 -1.932 10 0 AAAEMO [NH2+]=C(NCC[NH3+])NCC(=O)[O-] 28247294 169141478 /nfs/dbraw/zinc/14/14/78/169141478.db2.gz YABGPYJOKMUPMT-UHFFFAOYSA-N 1 1 160.177 -1.856 10 0 AAAEMO N=C(NN)c1cccc(C(=[NH2+])NN)n1 104548232 169143118 /nfs/dbraw/zinc/14/31/18/169143118.db2.gz ZJWVGMKMMQWZBS-UHFFFAOYSA-N 1 1 193.214 -1.341 10 0 AAAEMO NC(=O)CC[NH+]1CC(O)C1 71214448 169149439 /nfs/dbraw/zinc/14/94/39/169149439.db2.gz UGEJVKUXEFZXHS-UHFFFAOYSA-N 1 1 144.174 -1.462 10 0 AAAEMO NC(=O)C[N@H+]1C[C@H](O)C2(CC2)C1 306390539 169151184 /nfs/dbraw/zinc/15/11/84/169151184.db2.gz YNBQYJNFWDCKAW-LURJTMIESA-N 1 1 170.212 -1.072 10 0 AAAEMO NC(=O)C[NH2+]CC(=O)NCC1CC1 20056863 169151370 /nfs/dbraw/zinc/15/13/70/169151370.db2.gz IUXRSBRMRYPAOT-UHFFFAOYSA-N 1 1 185.227 -1.413 10 0 AAAEMO NC(=O)C[N@H+]1C[C@@H](O)C2(CC2)C1 306390540 169151561 /nfs/dbraw/zinc/15/15/61/169151561.db2.gz YNBQYJNFWDCKAW-ZCFIWIBFSA-N 1 1 170.212 -1.072 10 0 AAAEMO NC(=O)CNC(=O)[C@H]([NH3+])CC(N)=O 37481652 169151604 /nfs/dbraw/zinc/15/16/04/169151604.db2.gz PAVQPEFYSLQKAF-GSVOUGTGSA-N 1 1 188.187 -3.209 10 0 AAAEMO NC(=O)C[NH2+]CC(=O)NC1CC1 20056826 169151766 /nfs/dbraw/zinc/15/17/66/169151766.db2.gz SWBHDBWSAYLVII-UHFFFAOYSA-N 1 1 171.200 -1.660 10 0 AAAEMO NC(=O)C[NH2+]CC(=O)NC(N)=O 20056830 169151804 /nfs/dbraw/zinc/15/18/04/169151804.db2.gz AKKCEQFCSICOII-UHFFFAOYSA-N 1 1 174.160 -2.744 10 0 AAAEMO NC(=O)C[NH2+][C@@H]1CCS(=O)(=O)C1 5612919 169151966 /nfs/dbraw/zinc/15/19/66/169151966.db2.gz WLSSRRHNUDXJOM-RXMQYKEDSA-N 1 1 192.240 -1.752 10 0 AAAEMO NC(=O)C[NH2+]CC(=O)N1CCCC1 20056822 169152263 /nfs/dbraw/zinc/15/22/63/169152263.db2.gz QQEYUULOLBFQDT-UHFFFAOYSA-N 1 1 185.227 -1.316 10 0 AAAEMO NC(=O)C[NH2+][C@H]1CCS(=O)(=O)C1 5612965 169152693 /nfs/dbraw/zinc/15/26/93/169152693.db2.gz WLSSRRHNUDXJOM-YFKPBYRVSA-N 1 1 192.240 -1.752 10 0 AAAEMO NC(=O)C[C@H]([NH3+])C(=O)NC1CCC1 52210914 169152835 /nfs/dbraw/zinc/15/28/35/169152835.db2.gz LEJSTUVZFUWJJR-LURJTMIESA-N 1 1 185.227 -1.142 10 0 AAAEMO NC(=O)C[C@H]([NH3+])C(=O)N1CC[C@@H]2C[C@@H]21 28824933 169152852 /nfs/dbraw/zinc/15/28/52/169152852.db2.gz NLEDRNMPAROPOD-VQVTYTSYSA-N 1 1 197.238 -1.190 10 0 AAAEMO NC(=O)C[C@@H]([NH3+])C(=O)NC1CCC1 52210911 169153044 /nfs/dbraw/zinc/15/30/44/169153044.db2.gz LEJSTUVZFUWJJR-ZCFIWIBFSA-N 1 1 185.227 -1.142 10 0 AAAEMO NC(=O)C[C@@H]([NH3+])C(=O)NCCCO 37481918 169153056 /nfs/dbraw/zinc/15/30/56/169153056.db2.gz LMGLHEZAKRQIHM-RXMQYKEDSA-N 1 1 189.215 -2.312 10 0 AAAEMO NC(=O)C[C@H]([NH3+])C(=O)NCCCO 37481919 169153156 /nfs/dbraw/zinc/15/31/56/169153156.db2.gz LMGLHEZAKRQIHM-YFKPBYRVSA-N 1 1 189.215 -2.312 10 0 AAAEMO NC(=O)C[C@@H]([NH3+])C(=O)NC1CC1 37481614 169153213 /nfs/dbraw/zinc/15/32/13/169153213.db2.gz JQOOQEGRELZSLN-RXMQYKEDSA-N 1 1 171.200 -1.532 10 0 AAAEMO NC(=O)C[C@@H]([NH3+])C(=O)N1CCCC1 26673647 169153507 /nfs/dbraw/zinc/15/35/07/169153507.db2.gz XDMLBIFZGCJMEA-ZCFIWIBFSA-N 1 1 185.227 -1.189 10 0 AAAEMO NC(=O)C[C@H]([NH3+])C(=O)Nc1cn[nH]c1 37482156 169153590 /nfs/dbraw/zinc/15/35/90/169153590.db2.gz DPODCXNRUPARLL-YFKPBYRVSA-N 1 1 197.198 -1.449 10 0 AAAEMO NC(=O)C[C@@H]([NH3+])C(=O)Nc1cn[nH]c1 37482155 169153598 /nfs/dbraw/zinc/15/35/98/169153598.db2.gz DPODCXNRUPARLL-RXMQYKEDSA-N 1 1 197.198 -1.449 10 0 AAAEMO NC(=O)C[C@H]([NH3+])C(=O)Nc1ccon1 61684303 169153714 /nfs/dbraw/zinc/15/37/14/169153714.db2.gz RBAPCOLZFKKRDF-BYPYZUCNSA-N 1 1 198.182 -1.184 10 0 AAAEMO NC(=O)C[C@@H]([NH3+])C(=O)NCCO 5113617 169153746 /nfs/dbraw/zinc/15/37/46/169153746.db2.gz LFJAQMVCRLUOTJ-SCSAIBSYSA-N 1 1 175.188 -2.702 10 0 AAAEMO NC(=O)C[C@H]([NH3+])C(=O)NC1CC1 37481615 169153769 /nfs/dbraw/zinc/15/37/69/169153769.db2.gz JQOOQEGRELZSLN-YFKPBYRVSA-N 1 1 171.200 -1.532 10 0 AAAEMO NC(=O)C[C@H]([NH3+])C(=O)Nc1cnoc1 61684927 169153814 /nfs/dbraw/zinc/15/38/14/169153814.db2.gz ZQBUIONEXNRQSH-YFKPBYRVSA-N 1 1 198.182 -1.184 10 0 AAAEMO NC(=O)C[C@@H]([NH3+])C(=O)Nc1ccon1 61684302 169153836 /nfs/dbraw/zinc/15/38/36/169153836.db2.gz RBAPCOLZFKKRDF-SCSAIBSYSA-N 1 1 198.182 -1.184 10 0 AAAEMO NC(=O)C[C@H]([NH3+])C(=O)Nc1cc[nH]n1 42414774 169153890 /nfs/dbraw/zinc/15/38/90/169153890.db2.gz QIPACONDFFSMAY-BYPYZUCNSA-N 1 1 197.198 -1.449 10 0 AAAEMO NC(=O)C[C@H]([NH3+])C(=O)NCCO 5113618 169153927 /nfs/dbraw/zinc/15/39/27/169153927.db2.gz LFJAQMVCRLUOTJ-BYPYZUCNSA-N 1 1 175.188 -2.702 10 0 AAAEMO NC(=O)C[C@@H]([NH3+])C(=O)Nc1cc[nH]n1 42414773 169153944 /nfs/dbraw/zinc/15/39/44/169153944.db2.gz QIPACONDFFSMAY-SCSAIBSYSA-N 1 1 197.198 -1.449 10 0 AAAEMO NC(=O)C[C@@H]([NH3+])C(=O)Nc1cnoc1 61684926 169154204 /nfs/dbraw/zinc/15/42/04/169154204.db2.gz ZQBUIONEXNRQSH-RXMQYKEDSA-N 1 1 198.182 -1.184 10 0 AAAEMO NC(=O)C[C@H]([NH3+])C(=O)N1CCCC1 13529397 169154221 /nfs/dbraw/zinc/15/42/21/169154221.db2.gz XDMLBIFZGCJMEA-LURJTMIESA-N 1 1 185.227 -1.189 10 0 AAAEMO NC(=O)Cn1cc2c(n1)C[NH2+]C2 118703019 169154581 /nfs/dbraw/zinc/15/45/81/169154581.db2.gz PVPAFBFQDXYBQJ-UHFFFAOYSA-N 1 1 166.184 -1.028 10 0 AAAEMO NC(=O)NN1CC[NH2+]C1 56958872 169158540 /nfs/dbraw/zinc/15/85/40/169158540.db2.gz UBYRKAPCMAPTBM-UHFFFAOYSA-N 1 1 130.151 -1.568 10 0 AAAEMO NC(=O)[C@@H]([NH3+])O 38482028 169159102 /nfs/dbraw/zinc/15/91/02/169159102.db2.gz INSITUAMMWMRDA-SFOWXEAESA-N 1 1 90.082 -2.251 10 0 AAAEMO NC(=O)[C@@H]([NH3+])CN1CCCOCC1 61933535 169159222 /nfs/dbraw/zinc/15/92/22/169159222.db2.gz VYDPACKTWQHQJH-ZETCQYMHSA-N 1 1 187.243 -1.479 10 0 AAAEMO NC(=O)[C@@H]([NH3+])CS(N)(=O)=O 75555109 169160279 /nfs/dbraw/zinc/16/02/79/169160279.db2.gz ZCBDVHGHHPKWSP-REOHCLBHSA-N 1 1 167.190 -2.913 10 0 AAAEMO NC(=O)[C@@H]1C[NH2+][C@H](C(N)=O)CN1 34079767 169160506 /nfs/dbraw/zinc/16/05/06/169160506.db2.gz ZPLAAFHVWGFGGQ-IMJSIDKUSA-N 1 1 172.188 -3.113 10 0 AAAEMO NC(=O)[C@@H]1CC[N@@H+]1CCO 39064493 169160734 /nfs/dbraw/zinc/16/07/34/169160734.db2.gz IGVWVAAFDWJXGE-YFKPBYRVSA-N 1 1 144.174 -1.462 10 0 AAAEMO NC(=O)[C@@H]1CC[N@H+]1CCO 39064493 169160735 /nfs/dbraw/zinc/16/07/35/169160735.db2.gz IGVWVAAFDWJXGE-YFKPBYRVSA-N 1 1 144.174 -1.462 10 0 AAAEMO NC(=O)[C@@H]1NCC[NH2+][C@H]1C(N)=O 75562343 169161070 /nfs/dbraw/zinc/16/10/70/169161070.db2.gz FNXCMTPNXTWVCS-QWWZWVQMSA-N 1 1 172.188 -3.113 10 0 AAAEMO NC(=O)[C@@H]1C[NH2+][C@@H](C(N)=O)CN1 34079766 169161432 /nfs/dbraw/zinc/16/14/32/169161432.db2.gz ZPLAAFHVWGFGGQ-ZXZARUISSA-N 1 1 172.188 -3.113 10 0 AAAEMO NC(=O)[C@@H]1CN[C@@H](C(N)=O)C[NH2+]1 34079766 169161433 /nfs/dbraw/zinc/16/14/33/169161433.db2.gz ZPLAAFHVWGFGGQ-ZXZARUISSA-N 1 1 172.188 -3.113 10 0 AAAEMO NC(=O)[C@@H]1C[C@H](O)[C@@H]([NH3+])C[C@@H]1N 169345897 169161598 /nfs/dbraw/zinc/16/15/98/169161598.db2.gz DFHXGRZSKZZGPA-VANKVMQKSA-N 1 1 173.216 -2.103 10 0 AAAEMO NC(=O)[C@H]([NH3+])O 38482029 169162195 /nfs/dbraw/zinc/16/21/95/169162195.db2.gz INSITUAMMWMRDA-PVQJCKRUSA-N 1 1 90.082 -2.251 10 0 AAAEMO NC(=O)[C@H]([NH3+])CS(N)(=O)=O 75555113 169162583 /nfs/dbraw/zinc/16/25/83/169162583.db2.gz ZCBDVHGHHPKWSP-UWTATZPHSA-N 1 1 167.190 -2.913 10 0 AAAEMO NC(=O)[C@H]1CC[N@@H+]1CCO 39064495 169162660 /nfs/dbraw/zinc/16/26/60/169162660.db2.gz IGVWVAAFDWJXGE-RXMQYKEDSA-N 1 1 144.174 -1.462 10 0 AAAEMO NC(=O)[C@H]1CC[N@H+]1CCO 39064495 169162661 /nfs/dbraw/zinc/16/26/61/169162661.db2.gz IGVWVAAFDWJXGE-RXMQYKEDSA-N 1 1 144.174 -1.462 10 0 AAAEMO NC(=O)[C@H](N)C[N@H+]1CCCOCC1 61933536 169163087 /nfs/dbraw/zinc/16/30/87/169163087.db2.gz VYDPACKTWQHQJH-SSDOTTSWSA-N 1 1 187.243 -1.479 10 0 AAAEMO NC(=O)[C@H]([NH3+])CN1CCCOCC1 61933536 169163088 /nfs/dbraw/zinc/16/30/88/169163088.db2.gz VYDPACKTWQHQJH-SSDOTTSWSA-N 1 1 187.243 -1.479 10 0 AAAEMO NC(=O)[C@H]1C[NH2+][C@@H](C(N)=O)CN1 34079765 169163816 /nfs/dbraw/zinc/16/38/16/169163816.db2.gz ZPLAAFHVWGFGGQ-QWWZWVQMSA-N 1 1 172.188 -3.113 10 0 AAAEMO NC(=O)[C@H]1[NH2+]CCN[C@H]1C(N)=O 75562338 169163972 /nfs/dbraw/zinc/16/39/72/169163972.db2.gz FNXCMTPNXTWVCS-ZXZARUISSA-N 1 1 172.188 -3.113 10 0 AAAEMO NC(=O)[C@H]1NCC[NH2+][C@H]1C(N)=O 75562338 169163975 /nfs/dbraw/zinc/16/39/75/169163975.db2.gz FNXCMTPNXTWVCS-ZXZARUISSA-N 1 1 172.188 -3.113 10 0 AAAEMO NC(=O)[C@H]1NCC[NH2+][C@@H]1C(N)=O 75562347 169164070 /nfs/dbraw/zinc/16/40/70/169164070.db2.gz FNXCMTPNXTWVCS-IMJSIDKUSA-N 1 1 172.188 -3.113 10 0 AAAEMO NC(=S)[C@H]1C[NH2+]CCN1 83349187 169166705 /nfs/dbraw/zinc/16/67/05/169166705.db2.gz MZCZGCQGMAQICB-SCSAIBSYSA-N 1 1 145.231 -1.166 10 0 AAAEMO NC(=S)[C@@H]1C[NH2+]CCN1 83349186 169166850 /nfs/dbraw/zinc/16/68/50/169166850.db2.gz MZCZGCQGMAQICB-BYPYZUCNSA-N 1 1 145.231 -1.166 10 0 AAAEMO NC1=NC[C@H](CN2CC[NH2+]CC2)O1 39115046 169170942 /nfs/dbraw/zinc/17/09/42/169170942.db2.gz JHVXZXBHUSJCTL-SSDOTTSWSA-N 1 1 184.243 -1.395 10 0 AAAEMO NC1=NC[C@@H](CN2CC[NH2+]CC2)O1 39115045 169171464 /nfs/dbraw/zinc/17/14/64/169171464.db2.gz JHVXZXBHUSJCTL-ZETCQYMHSA-N 1 1 184.243 -1.395 10 0 AAAEMO [NH3+]CC(=O)NCc1nnc[nH]1 37920034 169174250 /nfs/dbraw/zinc/17/42/50/169174250.db2.gz TUIGJFNGDGNVAI-UHFFFAOYSA-N 1 1 155.161 -1.620 10 0 AAAEMO [NH3+]CC(=O)[C@H](O)[C@H](O)[C@@H](O)CO 117236458 169176554 /nfs/dbraw/zinc/17/65/54/169176554.db2.gz XBBIACPUMILHFE-HCWXCVPCSA-N 1 1 179.172 -3.411 10 0 AAAEMO [NH3+]CC(=O)[C@H](O)[C@@H](O)[C@H](O)CO 105000880 169176894 /nfs/dbraw/zinc/17/68/94/169176894.db2.gz XBBIACPUMILHFE-SRQIZXRXSA-N 1 1 179.172 -3.411 10 0 AAAEMO [NH3+]CC(=O)[C@H](O)[C@@H](O)[C@@H](O)CO 16892363 169176975 /nfs/dbraw/zinc/17/69/75/169176975.db2.gz XBBIACPUMILHFE-ZLUOBGJFSA-N 1 1 179.172 -3.411 10 0 AAAEMO [NH3+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO 8580210 169177487 /nfs/dbraw/zinc/17/74/87/169177487.db2.gz XBBIACPUMILHFE-NGJCXOISSA-N 1 1 179.172 -3.411 10 0 AAAEMO [NH3+]CCC(=O)NCc1nnc[nH]1 37920062 169178511 /nfs/dbraw/zinc/17/85/11/169178511.db2.gz DBVZVDJWTOZSMG-UHFFFAOYSA-N 1 1 169.188 -1.230 10 0 AAAEMO NC(=O)NC(=O)CNCCC[NH3+] 51355769 169183107 /nfs/dbraw/zinc/18/31/07/169183107.db2.gz BBDGZNVAYSLYKV-UHFFFAOYSA-N 1 1 174.204 -1.880 10 0 AAAEMO [NH3+]CCCNC(=O)[C@H]1CNCCO1 44471557 169183247 /nfs/dbraw/zinc/18/32/47/169183247.db2.gz HFZNEVAKTHKZRU-SSDOTTSWSA-N 1 1 187.243 -1.560 10 0 AAAEMO [NH3+]CCCN1C[C@H](O)[C@@H](O)C1 95642337 169183458 /nfs/dbraw/zinc/18/34/58/169183458.db2.gz PWMSUVBQCZVVBB-BQBZGAKWSA-N 1 1 160.217 -1.627 10 0 AAAEMO [NH3+]CCCN1C[C@@H](O)[C@H](O)C1 38363019 169183463 /nfs/dbraw/zinc/18/34/63/169183463.db2.gz PWMSUVBQCZVVBB-RNFRBKRXSA-N 1 1 160.217 -1.627 10 0 AAAEMO NC(=O)CNCCC[NH3+] 51355677 169183643 /nfs/dbraw/zinc/18/36/43/169183643.db2.gz YKSRKPXXUVMVLM-UHFFFAOYSA-N 1 1 131.179 -1.590 10 0 AAAEMO NCC(=O)NCC(=O)NCCC[NH3+] 40832411 169184104 /nfs/dbraw/zinc/18/41/04/169184104.db2.gz YKTPYBVRBUJVRE-UHFFFAOYSA-N 1 1 188.231 -2.474 10 0 AAAEMO [NH3+]CCCNC(=O)[C@@H]1CNCCO1 44471554 169184226 /nfs/dbraw/zinc/18/42/26/169184226.db2.gz HFZNEVAKTHKZRU-ZETCQYMHSA-N 1 1 187.243 -1.560 10 0 AAAEMO NC(=O)CCNCCC[NH3+] 51355764 169184270 /nfs/dbraw/zinc/18/42/70/169184270.db2.gz ZXYDSIVFMHCYHO-UHFFFAOYSA-N 1 1 145.206 -1.200 10 0 AAAEMO NCC(=O)NCC(=O)NCC[NH3+] 34413629 169188446 /nfs/dbraw/zinc/18/84/46/169188446.db2.gz VJMIFFMBKRYDDA-UHFFFAOYSA-N 1 1 174.204 -2.864 10 0 AAAEMO [NH3+]CCNC(=O)c1cc(O)[nH]c(=O)c1 37902455 169188471 /nfs/dbraw/zinc/18/84/71/169188471.db2.gz DBUVOVPPUFWPNY-UHFFFAOYSA-N 1 1 197.194 -1.231 10 0 AAAEMO [NH3+]CCN1CCN(CCCO)CC1 36459232 169188754 /nfs/dbraw/zinc/18/87/54/169188754.db2.gz ARTMZCULTZZQJU-UHFFFAOYSA-N 1 1 187.287 -1.055 10 0 AAAEMO NCC[NH2+]CCNC(=O)CCCO 33506423 169189289 /nfs/dbraw/zinc/18/92/89/169189289.db2.gz AIQCOYGNNVZTSU-UHFFFAOYSA-N 1 1 189.259 -1.577 10 0 AAAEMO NC(=O)CC[C@@H]([NH2+]CC[NH3+])C(=O)[O-] 208525248 169189338 /nfs/dbraw/zinc/18/93/38/169189338.db2.gz BRHPGXCLGBMXKW-RXMQYKEDSA-N 1 1 189.215 -1.747 10 0 AAAEMO NC(=O)CC[C@H]([NH2+]CC[NH3+])C(=O)[O-] 150068648 169190367 /nfs/dbraw/zinc/19/03/67/169190367.db2.gz BRHPGXCLGBMXKW-YFKPBYRVSA-N 1 1 189.215 -1.747 10 0 AAAEMO NCC[NH2+]CCN1CCNC1=O 50523008 169190383 /nfs/dbraw/zinc/19/03/83/169190383.db2.gz KSWGKCLICMFFFL-UHFFFAOYSA-N 1 1 172.232 -1.440 10 0 AAAEMO [NH3+]CC[NH2+]CCNC(=O)[O-] 22589764 169190542 /nfs/dbraw/zinc/19/05/42/169190542.db2.gz ZUBOWBHHVKFYFL-UHFFFAOYSA-N 1 1 147.178 -1.198 10 0 AAAEMO [NH3+]CC[C@H]([NH3+])C(=O)NCC(=O)[O-] 238557403 169194513 /nfs/dbraw/zinc/19/45/13/169194513.db2.gz BTDMZPNZWJRHGI-BYPYZUCNSA-N 1 1 175.188 -2.137 10 0 AAAEMO [NH3+]CCc1nnc([C@H]2C[C@@H](O)CN2)o1 83342918 169199815 /nfs/dbraw/zinc/19/98/15/169199815.db2.gz RZFJHGDFUCGLAJ-PHDIDXHHSA-N 1 1 198.226 -1.034 10 0 AAAEMO [NH3+]CCc1nc(Cn2cncn2)n[nH]1 72236546 169200642 /nfs/dbraw/zinc/20/06/42/169200642.db2.gz DCAACROVANYFTO-UHFFFAOYSA-N 1 1 193.214 -1.054 10 0 AAAEMO [NH3+]CCc1nnc([C@@H]2C[C@@H](O)CN2)o1 83342912 169200778 /nfs/dbraw/zinc/20/07/78/169200778.db2.gz RZFJHGDFUCGLAJ-RITPCOANSA-N 1 1 198.226 -1.034 10 0 AAAEMO NC[C@@H]([NH3+])CN1CCOCC1 71788777 169202980 /nfs/dbraw/zinc/20/29/80/169202980.db2.gz IKWUDGJEJWHICW-SSDOTTSWSA-N 1 1 159.233 -1.395 10 0 AAAEMO [NH3+]C[C@@H](O)c1nnc[nH]1 76166874 169204301 /nfs/dbraw/zinc/20/43/01/169204301.db2.gz MDKWMDXQWBVFRG-GSVOUGTGSA-N 1 1 128.135 -1.203 10 0 AAAEMO [NH3+]C[C@@H](O)Cc1nc[nH]n1 76166171 169204922 /nfs/dbraw/zinc/20/49/22/169204922.db2.gz NEQGXOYZPHTYFS-BYPYZUCNSA-N 1 1 142.162 -1.333 10 0 AAAEMO Nc1nc2c(c(=O)[nH]1)N[C@H](C[NH3+])CN2 13474447 169209934 /nfs/dbraw/zinc/20/99/34/169209934.db2.gz ASKQVQDWFRVBND-GSVOUGTGSA-N 1 1 196.214 -1.071 10 0 AAAEMO NC[C@H]([NH3+])CN1CCOCC1 71788824 169211129 /nfs/dbraw/zinc/21/11/29/169211129.db2.gz IKWUDGJEJWHICW-ZETCQYMHSA-N 1 1 159.233 -1.395 10 0 AAAEMO [NH3+]C[C@H](O)Cc1nc[nH]n1 76166172 169212683 /nfs/dbraw/zinc/21/26/83/169212683.db2.gz NEQGXOYZPHTYFS-SCSAIBSYSA-N 1 1 142.162 -1.333 10 0 AAAEMO [NH3+]C[C@H](O)c1nnc[nH]1 76166875 169214476 /nfs/dbraw/zinc/21/44/76/169214476.db2.gz MDKWMDXQWBVFRG-VKHMYHEASA-N 1 1 128.135 -1.203 10 0 AAAEMO Nc1nc(C[NH3+])cc(=O)[nH]1 82410337 169218294 /nfs/dbraw/zinc/21/82/94/169218294.db2.gz YSZADDNRYWICLJ-UHFFFAOYSA-N 1 1 140.146 -1.189 10 0 AAAEMO Nc1nc(=O)[nH]cc1C[NH3+] 11919482 169218659 /nfs/dbraw/zinc/21/86/59/169218659.db2.gz ZOHFTRWZZPGYIS-UHFFFAOYSA-N 1 1 140.146 -1.189 10 0 AAAEMO [NH3+]Cc1nc2c(c(=O)[nH]1)C(=O)NC2=O 82389945 169229138 /nfs/dbraw/zinc/22/91/38/169229138.db2.gz PZCLKXHBSJGZHU-UHFFFAOYSA-N 1 1 194.150 -1.476 10 0 AAAEMO NC(=O)NC(=O)Cn1cnc(C[NH3+])n1 61842936 169231720 /nfs/dbraw/zinc/23/17/20/169231720.db2.gz JNDIMSNAULANKB-UHFFFAOYSA-N 1 1 198.186 -2.068 10 0 AAAEMO [NH3+]Cc1ncc2c(n1)C(=O)NC2=O 82398005 169231861 /nfs/dbraw/zinc/23/18/61/169231861.db2.gz JNYHRDLDPVUTIN-UHFFFAOYSA-N 1 1 178.151 -1.181 10 0 AAAEMO [NH3+]Cc1ncn(CCO)n1 61842958 169231930 /nfs/dbraw/zinc/23/19/30/169231930.db2.gz GFGOPUWJJYWADA-UHFFFAOYSA-N 1 1 142.162 -1.271 10 0 AAAEMO [NH3+]Cc1nnc([C@H](O)CO)o1 83339695 169232116 /nfs/dbraw/zinc/23/21/16/169232116.db2.gz ORFREJYXZOGJPA-GSVOUGTGSA-N 1 1 159.145 -1.446 10 0 AAAEMO NN1C(=S)N=NC1C[NH3+] 75537573 169232592 /nfs/dbraw/zinc/23/25/92/169232592.db2.gz LJZHCOCNKFHGJX-UHFFFAOYSA-N 1 1 145.191 -1.261 10 0 AAAEMO [NH3+]Cc1nnc([C@@H](O)CO)o1 83339696 169232867 /nfs/dbraw/zinc/23/28/67/169232867.db2.gz ORFREJYXZOGJPA-VKHMYHEASA-N 1 1 159.145 -1.446 10 0 AAAEMO [NH3+]Cc1nnc(Cn2cnnn2)o1 83340528 169232964 /nfs/dbraw/zinc/23/29/64/169232964.db2.gz LBXFTTIVUJVOSY-UHFFFAOYSA-N 1 1 181.159 -1.437 10 0 AAAEMO NCc1nc(C[NH3+])no1 95532793 169233144 /nfs/dbraw/zinc/23/31/44/169233144.db2.gz DWDUXPSNBYRVIN-UHFFFAOYSA-N 1 1 128.135 -1.013 10 0 AAAEMO NNC[C@H](O)C[NH+]1CCOCC1 19170159 169236764 /nfs/dbraw/zinc/23/67/64/169236764.db2.gz QYBPJTWZQPDNTH-ZETCQYMHSA-N 1 1 175.232 -1.857 10 0 AAAEMO NNC[C@@H](O)C[NH+]1CCOCC1 19170156 169236946 /nfs/dbraw/zinc/23/69/46/169236946.db2.gz QYBPJTWZQPDNTH-SSDOTTSWSA-N 1 1 175.232 -1.857 10 0 AAAEMO NOC[C@H](O)C[NH+]1CCOCC1 32006868 169239479 /nfs/dbraw/zinc/23/94/79/169239479.db2.gz COSDEZTULDESEV-SSDOTTSWSA-N 1 1 176.216 -1.430 10 0 AAAEMO NOC[C@@H](O)C[NH+]1CCOCC1 32006866 169239540 /nfs/dbraw/zinc/23/95/40/169239540.db2.gz COSDEZTULDESEV-ZETCQYMHSA-N 1 1 176.216 -1.430 10 0 AAAEMO [NH3+][C@@H](CO)C(=O)NCCc1cnc[nH]1 214659887 169244032 /nfs/dbraw/zinc/24/40/32/169244032.db2.gz VZGUAAGOTDZXBH-ZETCQYMHSA-N 1 1 198.226 -1.612 10 0 AAAEMO N[C@@H](O)[C@H]([NH3+])O 39651765 169248369 /nfs/dbraw/zinc/24/83/69/169248369.db2.gz URNDYGXBVYULJU-XIXRPRMCSA-N 1 1 92.098 -2.459 10 0 AAAEMO [NH3+][C@@H]1CC(=O)NN1 39118162 169251110 /nfs/dbraw/zinc/25/11/10/169251110.db2.gz MLTOSGYUFOMWSV-REOHCLBHSA-N 1 1 101.109 -1.704 10 0 AAAEMO [NH3+][C@@H]1CCS(=O)(=O)CC1=O 82404586 169255897 /nfs/dbraw/zinc/25/58/97/169255897.db2.gz NNPSCUDCAJAHRR-SCSAIBSYSA-N 1 1 163.198 -1.299 10 0 AAAEMO [NH3+][C@@H]1C[NH2+][C@@H](C(=O)[O-])[C@@H]1O 204950394 169256446 /nfs/dbraw/zinc/25/64/46/169256446.db2.gz GYHVXZXKXZOKPS-BXXZVTAOSA-N 1 1 146.146 -2.269 10 0 AAAEMO [NH3+][C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1O 95923280 169257578 /nfs/dbraw/zinc/25/75/78/169257578.db2.gz GYHVXZXKXZOKPS-UZBSEBFBSA-N 1 1 146.146 -2.269 10 0 AAAEMO [NH3+][C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1O 238643455 169257812 /nfs/dbraw/zinc/25/78/12/169257812.db2.gz GYHVXZXKXZOKPS-FLRLBIABSA-N 1 1 146.146 -2.269 10 0 AAAEMO N[C@@H]1C[C@@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O 102206537 169257932 /nfs/dbraw/zinc/25/79/32/169257932.db2.gz DTFAJAKTSMLKAT-DGPNFKTASA-N 1 1 162.189 -2.873 10 0 in-vitro AAAEMO N[C@@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](O)[C@H]1O 102206537 169257933 /nfs/dbraw/zinc/25/79/33/169257933.db2.gz DTFAJAKTSMLKAT-DGPNFKTASA-N 1 1 162.189 -2.873 10 0 in-vitro AAAEMO [NH3+][C@@H]1C[C@@H](CO)OC1=O 75523973 169258398 /nfs/dbraw/zinc/25/83/98/169258398.db2.gz FOICHKLRYYWTFG-IUYQGCFVSA-N 1 1 131.131 -1.379 10 0 AAAEMO N[C@@H]1C[C@@H]([NH3+])[C@@H](O)C(O)[C@@H]1O 5125111 169258719 /nfs/dbraw/zinc/25/87/19/169258719.db2.gz DTFAJAKTSMLKAT-TXICZTDVSA-N 1 1 162.189 -2.873 10 0 in-vitro AAAEMO [NH3+][C@@H]1C[C@H](CO)OC1=O 75523971 169258832 /nfs/dbraw/zinc/25/88/32/169258832.db2.gz FOICHKLRYYWTFG-QWWZWVQMSA-N 1 1 131.131 -1.379 10 0 AAAEMO [NH3+][C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 100655858 169259227 /nfs/dbraw/zinc/25/92/27/169259227.db2.gz WCWOEQFAYSXBRK-QZABAPFNSA-N 1 1 179.172 -3.255 10 0 AAAEMO [NH3+][C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 12953322 169259596 /nfs/dbraw/zinc/25/95/96/169259596.db2.gz WCWOEQFAYSXBRK-SXUWKVJYSA-N 1 1 179.172 -3.255 10 0 AAAEMO [NH3+][C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O 101107518 169259634 /nfs/dbraw/zinc/25/96/34/169259634.db2.gz WCWOEQFAYSXBRK-HGVZOGFYSA-N 1 1 179.172 -3.255 10 0 AAAEMO [NH3+][C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O 22059799 169259648 /nfs/dbraw/zinc/25/96/48/169259648.db2.gz WCWOEQFAYSXBRK-FQJSGBEDSA-N 1 1 179.172 -3.255 10 0 in-vitro AAAEMO [NH3+][C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 12953333 169259847 /nfs/dbraw/zinc/25/98/47/169259847.db2.gz WCWOEQFAYSXBRK-DGPNFKTASA-N 1 1 179.172 -3.255 10 0 AAAEMO [NH3+][C@@H]1S[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 38665155 169260703 /nfs/dbraw/zinc/26/07/03/169260703.db2.gz FGVRMLQUWLZGLJ-QBFJYBIGSA-N 1 1 195.240 -2.538 10 0 AAAEMO [NH3+][C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 36372790 169260902 /nfs/dbraw/zinc/26/09/02/169260902.db2.gz FGVRMLQUWLZGLJ-RWOPYEJCSA-N 1 1 195.240 -2.538 10 0 AAAEMO c1nc(CNC2=[NH+]CCN2)n[nH]1 136384436 343980593 /nfs/dbraw/zinc/98/05/93/343980593.db2.gz QVPIJENYPMKZFV-UHFFFAOYSA-N 1 1 166.188 -1.147 10 0 AAAEMO [NH3+][C@@H]1S[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 38665159 169261181 /nfs/dbraw/zinc/26/11/81/169261181.db2.gz FGVRMLQUWLZGLJ-BYIBVSMXSA-N 1 1 195.240 -2.538 10 0 AAAEMO [NH3+][C@@H]1[C@@H](O)C[NH2+][C@@H]1C(=O)[O-] 238668177 169261445 /nfs/dbraw/zinc/26/14/45/169261445.db2.gz GKCPJCKRVBIJKM-NUNKFHFFSA-N 1 1 146.146 -2.269 10 0 AAAEMO N[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[NH3+] 84615300 169261520 /nfs/dbraw/zinc/26/15/20/169261520.db2.gz JICPMANWIOEPKV-UZAAGFTCSA-N 1 1 178.188 -3.902 10 0 AAAEMO [NH3+][C@@]1(O)CCCN1 39118188 169263054 /nfs/dbraw/zinc/26/30/54/169263054.db2.gz FAYCLEPEVMESPW-BYPYZUCNSA-N 1 1 102.137 -1.025 10 0 AAAEMO [NH3+][C@H](CO)C(=O)NCCc1cnc[nH]1 83342896 169265407 /nfs/dbraw/zinc/26/54/07/169265407.db2.gz VZGUAAGOTDZXBH-SSDOTTSWSA-N 1 1 198.226 -1.612 10 0 AAAEMO N[C@H](CO)[C@@H]([NH3+])CO 22043105 169266389 /nfs/dbraw/zinc/26/63/89/169266389.db2.gz JOINEDRPUPHALH-ZXZARUISSA-N 1 1 120.152 -2.374 10 0 AAAEMO [NH3+][C@H]1C(=O)OC[C@H]1O 13351037 169270546 /nfs/dbraw/zinc/27/05/46/169270546.db2.gz JWYJRISKBFDBGT-PWNYCUMCSA-N 1 1 117.104 -1.769 10 0 AAAEMO [NH3+][C@H]1CC(=O)NN1 39118160 169271320 /nfs/dbraw/zinc/27/13/20/169271320.db2.gz MLTOSGYUFOMWSV-UWTATZPHSA-N 1 1 101.109 -1.704 10 0 AAAEMO [NH3+][C@H]1CCS(=O)(=O)CC1=O 82404587 169276257 /nfs/dbraw/zinc/27/62/57/169276257.db2.gz NNPSCUDCAJAHRR-BYPYZUCNSA-N 1 1 163.198 -1.299 10 0 AAAEMO N[C@@H]1[C@@H](O)CC[C@H]([NH3+])[C@@H]1O 39058933 169276404 /nfs/dbraw/zinc/27/64/04/169276404.db2.gz JTYOAYBZSGVACH-AZGQCCRYSA-N 1 1 146.190 -1.843 10 0 AAAEMO N[C@H]1C[NH2+][C@H](CO)C[C@H]1O 59159283 169276690 /nfs/dbraw/zinc/27/66/90/169276690.db2.gz UFVFQDLZEGVVJV-HCWXCVPCSA-N 1 1 146.190 -1.971 10 0 AAAEMO [NH3+][C@H]1CNCC[C@H]1O 72231432 169276734 /nfs/dbraw/zinc/27/67/34/169276734.db2.gz PSSWASGEGXCINO-CRCLSJGQSA-N 1 1 116.164 -1.332 10 0 AAAEMO [NH3+][C@H]1CNCC[C@@H]1O 72231434 169276989 /nfs/dbraw/zinc/27/69/89/169276989.db2.gz PSSWASGEGXCINO-WHFBIAKZSA-N 1 1 116.164 -1.332 10 0 AAAEMO N[C@H]1C[NH2+][C@H](CO)C[C@@H]1O 59159285 169277402 /nfs/dbraw/zinc/27/74/02/169277402.db2.gz UFVFQDLZEGVVJV-ZLUOBGJFSA-N 1 1 146.190 -1.971 10 0 AAAEMO [NH3+][C@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1O 36404074 169277558 /nfs/dbraw/zinc/27/75/58/169277558.db2.gz GYHVXZXKXZOKPS-YVZJFKFKSA-N 1 1 146.146 -2.269 10 0 AAAEMO N[C@H]1C[C@H](O)[C@@H](O)C[C@H]1[NH3+] 33552136 169277766 /nfs/dbraw/zinc/27/77/66/169277766.db2.gz UFNHMBBPHBJIPG-FSIIMWSLSA-N 1 1 146.190 -1.843 10 0 AAAEMO N[C@H]1C[C@@H](O)[C@@H](O)C[C@H]1[NH3+] 39058947 169277841 /nfs/dbraw/zinc/27/78/41/169277841.db2.gz UFNHMBBPHBJIPG-GUCUJZIJSA-N 1 1 146.190 -1.843 10 0 AAAEMO N[C@@H]1C[C@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O 255970161 169278105 /nfs/dbraw/zinc/27/81/05/169278105.db2.gz DTFAJAKTSMLKAT-DPJOLKNXSA-N 1 1 162.189 -2.873 10 0 in-vitro AAAEMO N[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O 255970161 169278106 /nfs/dbraw/zinc/27/81/06/169278106.db2.gz DTFAJAKTSMLKAT-DPJOLKNXSA-N 1 1 162.189 -2.873 10 0 in-vitro AAAEMO N[C@H]1C[C@H](O)[C@H](O)C[C@H]1[NH3+] 33552134 169278125 /nfs/dbraw/zinc/27/81/25/169278125.db2.gz UFNHMBBPHBJIPG-FBXFSONDSA-N 1 1 146.190 -1.843 10 0 AAAEMO [NH3+][C@H]1C[C@@H](CO)OC1=O 38265718 169278160 /nfs/dbraw/zinc/27/81/60/169278160.db2.gz FOICHKLRYYWTFG-IMJSIDKUSA-N 1 1 131.131 -1.379 10 0 AAAEMO N[C@H]1C[C@H](O)[C@H](O)C[C@@H]1[NH3+] 33552135 169278222 /nfs/dbraw/zinc/27/82/22/169278222.db2.gz UFNHMBBPHBJIPG-OMMKOOBNSA-N 1 1 146.190 -1.843 10 0 AAAEMO N[C@@H]1C[C@H]([NH3+])[C@H](O)[C@@H](O)[C@H]1O 100498183 169278320 /nfs/dbraw/zinc/27/83/20/169278320.db2.gz DTFAJAKTSMLKAT-BYIBVSMXSA-N 1 1 162.189 -2.873 10 0 in-vitro AAAEMO N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](O)[C@H]1O 100498183 169278322 /nfs/dbraw/zinc/27/83/22/169278322.db2.gz DTFAJAKTSMLKAT-BYIBVSMXSA-N 1 1 162.189 -2.873 10 0 in-vitro AAAEMO [NH3+][C@H]1C[C@H](CO)OC1=O 75523976 169278678 /nfs/dbraw/zinc/27/86/78/169278678.db2.gz FOICHKLRYYWTFG-DMTCNVIQSA-N 1 1 131.131 -1.379 10 0 AAAEMO N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](O)[C@@H]1O 103551447 169278722 /nfs/dbraw/zinc/27/87/22/169278722.db2.gz DTFAJAKTSMLKAT-RXRWUWDJSA-N 1 1 162.189 -2.873 10 0 in-vitro AAAEMO N[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](O)[C@@H]1O 103551447 169278723 /nfs/dbraw/zinc/27/87/23/169278723.db2.gz DTFAJAKTSMLKAT-RXRWUWDJSA-N 1 1 162.189 -2.873 10 0 in-vitro AAAEMO [NH3+][C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 20230848 169278976 /nfs/dbraw/zinc/27/89/76/169278976.db2.gz WCWOEQFAYSXBRK-KGJVWPDLSA-N 1 1 179.172 -3.255 10 0 AAAEMO [NH3+][C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 13544110 169279100 /nfs/dbraw/zinc/27/91/00/169279100.db2.gz WCWOEQFAYSXBRK-DVKNGEFBSA-N 1 1 179.172 -3.255 10 0 AAAEMO [NH3+][C@H]1O[C@H](CO)[C@@H](O)[C@@H]1F 59933784 169279616 /nfs/dbraw/zinc/27/96/16/169279616.db2.gz WKGBJSGXZLFVGK-LECHCGJUSA-N 1 1 151.137 -1.639 10 0 AAAEMO [NH3+][C@H]1[C@@H](C(=O)[O-])[NH2+]C[C@H]1O 238674429 169279658 /nfs/dbraw/zinc/27/96/58/169279658.db2.gz GKCPJCKRVBIJKM-JJYYJPOSSA-N 1 1 146.146 -2.269 10 0 AAAEMO N[C@H]1[C@H](O)[C@@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O 255962634 169280821 /nfs/dbraw/zinc/28/08/21/169280821.db2.gz ANLMVXSIPASBFL-JMVOWJSSSA-N 1 1 178.188 -3.902 10 0 AAAEMO N[C@H]1[C@@H](O)CC[C@@H]([NH3+])[C@@H]1O 39058927 169280878 /nfs/dbraw/zinc/28/08/78/169280878.db2.gz JTYOAYBZSGVACH-VANKVMQKSA-N 1 1 146.190 -1.843 10 0 AAAEMO N[C@H]1[C@@H](O)CC[C@@H]([NH3+])[C@H]1O 39058931 169280918 /nfs/dbraw/zinc/28/09/18/169280918.db2.gz JTYOAYBZSGVACH-DPYQTVNSSA-N 1 1 146.190 -1.843 10 0 AAAEMO N[C@H]1[C@H](O)[C@@H]([NH3+])[C@@H](O)[C@H](O)[C@@H]1O 255962636 169281436 /nfs/dbraw/zinc/28/14/36/169281436.db2.gz ANLMVXSIPASBFL-ZIQZFLOESA-N 1 1 178.188 -3.902 10 0 AAAEMO N[C@H]1[C@H](O)[C@@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O 255962635 169281555 /nfs/dbraw/zinc/28/15/55/169281555.db2.gz ANLMVXSIPASBFL-KXXVROSKSA-N 1 1 178.188 -3.902 10 0 AAAEMO N[C@H]1[C@H](O)[C@@H]([NH3+])[C@H](O)[C@H](O)[C@H]1O 255962633 169281693 /nfs/dbraw/zinc/28/16/93/169281693.db2.gz ANLMVXSIPASBFL-GAYJSANJSA-N 1 1 178.188 -3.902 10 0 AAAEMO N[C@H]1[C@H](O)[C@@H](O)C[N@@H+]2CC[C@H](O)[C@H]12 39039006 169281733 /nfs/dbraw/zinc/28/17/33/169281733.db2.gz DGNLZGBUNJKCFU-TVNFTVLESA-N 1 1 188.227 -2.516 10 0 AAAEMO [NH3+][C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12 39039006 169281734 /nfs/dbraw/zinc/28/17/34/169281734.db2.gz DGNLZGBUNJKCFU-TVNFTVLESA-N 1 1 188.227 -2.516 10 0 AAAEMO [NH3+][C@]1(O)CCCN1 39118190 169282260 /nfs/dbraw/zinc/28/22/60/169282260.db2.gz FAYCLEPEVMESPW-SCSAIBSYSA-N 1 1 102.137 -1.025 10 0 AAAEMO Nc1[nH]cc(C[C@@H]([NH3+])C(=O)[O-])[nH+]1 26286710 169305840 /nfs/dbraw/zinc/30/58/40/169305840.db2.gz UYEGXSNFZXWSDV-SCSAIBSYSA-N 1 1 170.172 -1.054 10 0 AAAEMO Nc1nc(N)c(O)c(N)[nH+]1 39122295 169306096 /nfs/dbraw/zinc/30/60/96/169306096.db2.gz YQIXDNZJNIQGSJ-UHFFFAOYSA-N 1 1 141.134 -1.071 10 0 AAAEMO Nc1nc(N)c(N)n[nH+]1 38864299 169311044 /nfs/dbraw/zinc/31/10/44/169311044.db2.gz FGMRJWXTVJWRTI-UHFFFAOYSA-N 1 1 126.123 -1.382 10 0 AAAEMO O=C(NCCO)[C@@H]1CSC[NH2+]1 37468783 169329090 /nfs/dbraw/zinc/32/90/90/169329090.db2.gz APFNAKOUFWUPNL-YFKPBYRVSA-N 1 1 176.241 -1.243 10 0 AAAEMO O=C(NCCO)[C@H]1CSC[NH2+]1 37468781 169329115 /nfs/dbraw/zinc/32/91/15/169329115.db2.gz APFNAKOUFWUPNL-RXMQYKEDSA-N 1 1 176.241 -1.243 10 0 AAAEMO Nc1nc2c(c(=O)[nH]1)N[C@@H](C[NH3+])CN2 13474448 169217146 /nfs/dbraw/zinc/21/71/46/169217146.db2.gz ASKQVQDWFRVBND-VKHMYHEASA-N 1 1 196.214 -1.071 10 0 AAAEMO [NH3+]C[C@H]1N[C@H](CO)[C@H](O)[C@H]1O 26003639 169217952 /nfs/dbraw/zinc/21/79/52/169217952.db2.gz NJOZFAFEQVQFJI-ZXXMMSQZSA-N 1 1 162.189 -3.000 10 0 AAAEMO [NH3+]C[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O 34454916 169217974 /nfs/dbraw/zinc/21/79/74/169217974.db2.gz NJOZFAFEQVQFJI-KVTDHHQDSA-N 1 1 162.189 -3.000 10 0 AAAEMO [NH3+]C[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O 26003633 169218007 /nfs/dbraw/zinc/21/80/07/169218007.db2.gz NJOZFAFEQVQFJI-KAZBKCHUSA-N 1 1 162.189 -3.000 10 0 AAAEMO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCNCC1 35728213 169361504 /nfs/dbraw/zinc/36/15/04/169361504.db2.gz BBEXOOQMAPEMNY-SFYZADRCSA-N 1 1 199.254 -1.859 10 0 AAAEMO O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CCNCC1 35728211 169361725 /nfs/dbraw/zinc/36/17/25/169361725.db2.gz BBEXOOQMAPEMNY-YUMQZZPRSA-N 1 1 199.254 -1.859 10 0 AAAEMO O=C([C@H]1C[C@H](O)C[NH2+]1)N1CCNCC1 35728212 169362655 /nfs/dbraw/zinc/36/26/55/169362655.db2.gz BBEXOOQMAPEMNY-JGVFFNPUSA-N 1 1 199.254 -1.859 10 0 AAAEMO O=C([C@H]1C[C@@H](O)C[NH2+]1)N1CCNCC1 35728214 169363199 /nfs/dbraw/zinc/36/31/99/169363199.db2.gz BBEXOOQMAPEMNY-HTQZYQBOSA-N 1 1 199.254 -1.859 10 0 AAAEMO O=C1CC(=O)N2CC[NH2+]C[C@H]12 105724423 169368222 /nfs/dbraw/zinc/36/82/22/169368222.db2.gz AHNPZTGHPNALRZ-RXMQYKEDSA-N 1 1 154.169 -1.240 10 0 AAAEMO O=C1CC(=O)N2CC[NH2+]C[C@@H]12 82407092 169368628 /nfs/dbraw/zinc/36/86/28/169368628.db2.gz AHNPZTGHPNALRZ-YFKPBYRVSA-N 1 1 154.169 -1.240 10 0 AAAEMO O=C1C[NH2+]CCN1CCOCCO 51666575 169377997 /nfs/dbraw/zinc/37/79/97/169377997.db2.gz YDRCIQFUPUWBJT-UHFFFAOYSA-N 1 1 188.227 -1.573 10 0 AAAEMO O=C1C[NH2+]CCN1CCCO 39081187 169378394 /nfs/dbraw/zinc/37/83/94/169378394.db2.gz WXYGSWODSMFEGV-UHFFFAOYSA-N 1 1 158.201 -1.199 10 0 AAAEMO O=C1CNC(=O)[C@@H](Cc2cnc[nH]2)N1 38416505 169378514 /nfs/dbraw/zinc/37/85/14/169378514.db2.gz FYFJTCMGWLBLPG-ZCFIWIBFSA-N 1 1 194.194 -1.433 10 0 AAAEMO O=C1C[C@@H]([N@@H+]2CCC[C@@H](O)C2)C(=O)N1 50103554 169380241 /nfs/dbraw/zinc/38/02/41/169380241.db2.gz RHRAVCVFKNWXQD-RNFRBKRXSA-N 1 1 198.222 -1.142 10 0 AAAEMO O=C1C[C@@H]([N@H+]2CCC[C@@H](O)C2)C(=O)N1 50103554 169380243 /nfs/dbraw/zinc/38/02/43/169380243.db2.gz RHRAVCVFKNWXQD-RNFRBKRXSA-N 1 1 198.222 -1.142 10 0 AAAEMO O=C1C[C@@H]([NH2+]Cc2cn[nH]c2)C(=O)N1 38006454 169380303 /nfs/dbraw/zinc/38/03/03/169380303.db2.gz XNOAOBPZDAWPDU-ZCFIWIBFSA-N 1 1 194.194 -1.086 10 0 AAAEMO O=C1C[C@@H]([N@@H+]2CCC[C@H](O)C2)C(=O)N1 50103553 169380453 /nfs/dbraw/zinc/38/04/53/169380453.db2.gz RHRAVCVFKNWXQD-NKWVEPMBSA-N 1 1 198.222 -1.142 10 0 AAAEMO O=C1C[C@@H]([N@H+]2CCC[C@H](O)C2)C(=O)N1 50103553 169380455 /nfs/dbraw/zinc/38/04/55/169380455.db2.gz RHRAVCVFKNWXQD-NKWVEPMBSA-N 1 1 198.222 -1.142 10 0 AAAEMO O=C1C[C@@H](C[NH+]2CCNCC2)C(=O)N1 82385170 169380562 /nfs/dbraw/zinc/38/05/62/169380562.db2.gz JGHFKMWAHDOBCF-ZETCQYMHSA-N 1 1 197.238 -1.446 10 0 AAAEMO O=C1C[C@@H](CO)[NH2+][C@@H]1CO 90727437 169380572 /nfs/dbraw/zinc/38/05/72/169380572.db2.gz NDFDVAQGBIIVEY-CRCLSJGQSA-N 1 1 145.158 -1.729 10 0 AAAEMO O=C1C[C@@H](CO)[NH2+][C@H]1CO 90727446 169380581 /nfs/dbraw/zinc/38/05/81/169380581.db2.gz NDFDVAQGBIIVEY-WHFBIAKZSA-N 1 1 145.158 -1.729 10 0 AAAEMO O=C1C[C@@H]([NH+]2CCC(O)CC2)C(=O)N1 50103607 169381016 /nfs/dbraw/zinc/38/10/16/169381016.db2.gz SUGXZGXKKZYOGY-SSDOTTSWSA-N 1 1 198.222 -1.142 10 0 AAAEMO O=C1C[C@H](CO)[NH2+][C@H]1CO 90727442 169382021 /nfs/dbraw/zinc/38/20/21/169382021.db2.gz NDFDVAQGBIIVEY-UHNVWZDZSA-N 1 1 145.158 -1.729 10 0 AAAEMO O=C1C[C@H]([NH2+]Cc2cn[nH]c2)C(=O)N1 103336540 169382089 /nfs/dbraw/zinc/38/20/89/169382089.db2.gz XNOAOBPZDAWPDU-LURJTMIESA-N 1 1 194.194 -1.086 10 0 AAAEMO O=C1C[C@@]2(CC[N@H+](CCO)C2)N1 95078882 169382312 /nfs/dbraw/zinc/38/23/12/169382312.db2.gz UZIVEYMANWQVSC-MRVPVSSYSA-N 1 1 170.212 -1.057 10 0 AAAEMO O=C1C[C@H](CO)[NH2+][C@@H]1CO 90727435 169382576 /nfs/dbraw/zinc/38/25/76/169382576.db2.gz NDFDVAQGBIIVEY-RFZPGFLSSA-N 1 1 145.158 -1.729 10 0 AAAEMO O=C1C[C@H](C[NH+]2CCNCC2)C(=O)N1 105688360 169382593 /nfs/dbraw/zinc/38/25/93/169382593.db2.gz JGHFKMWAHDOBCF-SSDOTTSWSA-N 1 1 197.238 -1.446 10 0 AAAEMO O=C1C[C@]2(CC[N@H+](CCO)C2)N1 95078881 169383225 /nfs/dbraw/zinc/38/32/25/169383225.db2.gz UZIVEYMANWQVSC-QMMMGPOBSA-N 1 1 170.212 -1.057 10 0 AAAEMO O=C1NCC[N@@H+]2C[C@@H](O)C[C@@H]12 255981602 169386507 /nfs/dbraw/zinc/38/65/07/169386507.db2.gz JQCSFFVNZWKQOP-WDSKDSINSA-N 1 1 156.185 -1.449 10 0 AAAEMO O=C1N[C@@H](CO)C[N@H+]2CCC[C@@H]12 205045008 169388810 /nfs/dbraw/zinc/38/88/10/169388810.db2.gz YFQSZFRZMNFZGB-RQJHMYQMSA-N 1 1 170.212 -1.059 10 0 AAAEMO O=C1N[C@H](CO)C[N@H+]2CCC[C@@H]12 39116040 169389585 /nfs/dbraw/zinc/38/95/85/169389585.db2.gz YFQSZFRZMNFZGB-BQBZGAKWSA-N 1 1 170.212 -1.059 10 0 AAAEMO O=C1O[C@]2(O)C[NH2+]C[C@H]1[C@@H]2O 39060354 169392680 /nfs/dbraw/zinc/39/26/80/169392680.db2.gz GZNJVPNRJJBZQR-RVJQKOHUSA-N 1 1 159.141 -2.188 10 0 AAAEMO O=CN1CC[NH+](CCO)CC1 39113604 169398902 /nfs/dbraw/zinc/39/89/02/169398902.db2.gz IINWNNKUXOSZAI-UHFFFAOYSA-N 1 1 158.201 -1.247 10 0 AAAEMO OC[C@@H]1[NH2+][C@H](O)[C@H](O)[C@H](O)[C@H]1O 34622103 169433431 /nfs/dbraw/zinc/43/34/31/169433431.db2.gz BGMYHTUCJVZIRP-HGVZOGFYSA-N 1 1 179.172 -3.648 10 0 AAAEMO OC[C@H]1[NH2+][C@H](O)[C@H](O)[C@@H](O)[C@@H]1O 4097258 169436843 /nfs/dbraw/zinc/43/68/43/169436843.db2.gz BGMYHTUCJVZIRP-VFUOTHLCSA-N 1 1 179.172 -3.648 10 0 in-vitro AAAEMO Nc1nc(N)c(N)c(NCCO)[nH+]1 144553615 344027709 /nfs/dbraw/zinc/02/77/09/344027709.db2.gz WRPDHMGXFGCCPT-UHFFFAOYSA-N 1 1 184.203 -1.373 10 0 AAAEMO NS(=O)(=O)[C@@H]1C[NH2+]CCO1 145200166 344031731 /nfs/dbraw/zinc/03/17/31/344031731.db2.gz QGEJXPQOZCZVSO-SCSAIBSYSA-N 1 1 166.202 -1.779 10 0 AAAEMO CCN1C(=O)C[C@H]([NH2+]CC(N)=O)C1=O 36850912 171022914 /nfs/dbraw/zinc/02/29/14/171022914.db2.gz YPXOROPPGGJKQA-YFKPBYRVSA-N 1 1 199.210 -1.791 10 0 AAAEMO NC(=S)N1CC[NH+](CCO)CC1 24869281 171044061 /nfs/dbraw/zinc/04/40/61/171044061.db2.gz TYBLNRMADGOJIC-UHFFFAOYSA-N 1 1 189.284 -1.160 10 0 AAAEMO Cn1nccc1C[NH2+]CC(N)=O 36901019 171062130 /nfs/dbraw/zinc/06/21/30/171062130.db2.gz FVJNPEPHHMVJPJ-UHFFFAOYSA-N 1 1 168.200 -1.005 10 0 AAAEMO CN1CCC([NH3+])(C(N)=O)CC1 37460113 171063983 /nfs/dbraw/zinc/06/39/83/171063983.db2.gz WKKXQBIARFVHHE-UHFFFAOYSA-N 1 1 157.217 -1.105 10 0 AAAEMO NC(=O)OCCOC(=O)C[NH3+] 39058270 171067994 /nfs/dbraw/zinc/06/79/94/171067994.db2.gz RTSQVJKBQMVFBF-UHFFFAOYSA-N 1 1 162.145 -1.416 10 0 AAAEMO C[NH+](C)CC(=O)NCO 39077982 171073776 /nfs/dbraw/zinc/07/37/76/171073776.db2.gz UROLZPDVAVUIBL-UHFFFAOYSA-N 1 1 132.163 -1.386 10 0 AAAEMO [NH3+]CC(=O)OCCO 39252793 171077368 /nfs/dbraw/zinc/07/73/68/171077368.db2.gz XSISQURPIRTMAY-UHFFFAOYSA-N 1 1 119.120 -1.519 10 0 world AAAEMO O=[N+]([O-])N1CC[NH+](CCO)CC1 39113958 171084771 /nfs/dbraw/zinc/08/47/71/171084771.db2.gz ABAUHEKMEHBEMZ-UHFFFAOYSA-N 1 1 175.188 -1.212 10 0 AAAEMO [NH3+]C1NC(=O)NC(=O)C1=S 72417626 171110819 /nfs/dbraw/zinc/11/08/19/171110819.db2.gz KDEGMFJIEUHHFI-UHFFFAOYSA-N 1 1 159.170 -1.066 10 0 AAAEMO NC1(C[NH3+])CCS(=O)(=O)CC1 88442155 171132980 /nfs/dbraw/zinc/13/29/80/171132980.db2.gz SPRGAXUKKPUDNV-UHFFFAOYSA-N 1 1 178.257 -1.149 10 0 AAAEMO O=c1n[n+](O)cc[nH]1 104626391 171148077 /nfs/dbraw/zinc/14/80/77/171148077.db2.gz SQRDXWYVCCIWAH-UHFFFAOYSA-N 1 1 113.076 -1.597 10 0 AAAEMO NC1=[NH+][C@H]2N=CN[C@@H]2N1 238580313 171156816 /nfs/dbraw/zinc/15/68/16/171156816.db2.gz RXJLBEYCEVOCOQ-PWNYCUMCSA-N 1 1 125.135 -1.812 10 0 AAAEMO CCN1C(=O)C[C@@H]([NH2+]CC(N)=O)C1=O 102665302 171163489 /nfs/dbraw/zinc/16/34/89/171163489.db2.gz YPXOROPPGGJKQA-RXMQYKEDSA-N 1 1 199.210 -1.791 10 0 AAAEMO C1CN(C2=[NH+]CCN2)CCN1 96330840 171199046 /nfs/dbraw/zinc/19/90/46/171199046.db2.gz XWNNLILJNAOZJV-UHFFFAOYSA-N 1 1 154.217 -1.149 10 0 AAAEMO NC1=[NH+][C@@H]2N=CN[C@H]2N1 238579064 171218779 /nfs/dbraw/zinc/21/87/79/171218779.db2.gz RXJLBEYCEVOCOQ-HRFVKAFMSA-N 1 1 125.135 -1.812 10 0 AAAEMO N#[N+][C@@H]1N=CN[C@H]1C(N)=O 5133233 171221606 /nfs/dbraw/zinc/22/16/06/171221606.db2.gz DRCDLRGBPYMJCT-OKKQSCSOSA-O 1 1 140.126 -1.349 10 0 AAAEMO N#[N+][C@H]1N=CN[C@H]1C(N)=O 5133234 171221742 /nfs/dbraw/zinc/22/17/42/171221742.db2.gz DRCDLRGBPYMJCT-ZAFYKAAXSA-O 1 1 140.126 -1.349 10 0 AAAEMO N#[N+][C@@H]1N=CN[C@@H]1C(N)=O 5133230 171221841 /nfs/dbraw/zinc/22/18/41/171221841.db2.gz DRCDLRGBPYMJCT-FONMRSAGSA-O 1 1 140.126 -1.349 10 0 AAAEMO N#[N+][C@H]1N=CN[C@@H]1C(N)=O 5133231 171222045 /nfs/dbraw/zinc/22/20/45/171222045.db2.gz DRCDLRGBPYMJCT-VVJJHMBFSA-O 1 1 140.126 -1.349 10 0 AAAEMO [NH3+]Cc1[nH]c(=O)[nH]c(=O)c1F 83339692 171223041 /nfs/dbraw/zinc/22/30/41/171223041.db2.gz QJAAODBUSZOICR-UHFFFAOYSA-N 1 1 159.120 -1.339 10 0 AAAEMO [NH3+]CC(=O)OCC(O)O 104595783 171225627 /nfs/dbraw/zinc/22/56/27/171225627.db2.gz BHSPAXISBGUYLI-UHFFFAOYSA-N 1 1 135.119 -2.201 10 0 AAAEMO C[N@H+]1CCC[C@H](NS(N)(=O)=O)C1 160869999 344179497 /nfs/dbraw/zinc/17/94/97/344179497.db2.gz ARJOXYARYVEDSY-LURJTMIESA-N 1 1 193.272 -1.126 10 0 AAAEMO Cn1nc([C@@H]2C[C@@H](O)C[NH2+]2)nc1N 163706630 344227612 /nfs/dbraw/zinc/22/76/12/344227612.db2.gz OMQGZFCOBVLHEM-UHNVWZDZSA-N 1 1 183.215 -1.207 10 0 AAAEMO C[C@@H](O)CN1CCNC[C@@H]1C[NH3+] 164647078 344248695 /nfs/dbraw/zinc/24/86/95/344248695.db2.gz DKZMTSBMGXTKOL-SFYZADRCSA-N 1 1 173.260 -1.400 10 0 AAAEMO C[C@H]1CN(C)CCN1C[C@H]([NH3+])CO 215072133 344385456 /nfs/dbraw/zinc/38/54/56/344385456.db2.gz XMJZDHDJBHMCOW-IUCAKERBSA-N 1 1 187.287 -1.058 10 0 AAAEMO C[C@H](NN1CC[NH+](C)CC1)C(N)=O 215076635 344385510 /nfs/dbraw/zinc/38/55/10/344385510.db2.gz PRDOOAGGZBMIIJ-ZETCQYMHSA-N 1 1 186.259 -1.388 10 0 AAAEMO NC(=O)[C@H]([NH3+])CN1CCC1 215303924 344388432 /nfs/dbraw/zinc/38/84/32/344388432.db2.gz UGNMCJXYPTZUGP-RXMQYKEDSA-N 1 1 143.190 -1.495 10 0 AAAEMO NC(=S)C[N@H+]1C[C@H](O)[C@H](O)C1 236179032 344776643 /nfs/dbraw/zinc/77/66/43/344776643.db2.gz QHANTSTZAOLYRY-SYDPRGILSA-N 1 1 176.241 -1.690 10 0 AAAEMO NCC[N@@H+]1CC[C@@H](C(N)=O)C1 236214004 344777905 /nfs/dbraw/zinc/77/79/05/344777905.db2.gz QDJLALDVSSGOKY-ZCFIWIBFSA-N 1 1 157.217 -1.248 10 0 AAAEMO NCC[N@H+]1CC[C@@H](C(N)=O)C1 236214004 344777906 /nfs/dbraw/zinc/77/79/06/344777906.db2.gz QDJLALDVSSGOKY-ZCFIWIBFSA-N 1 1 157.217 -1.248 10 0 AAAEMO C[N@@H+]1CC[C@H](N2C[C@H](N)C2=O)C1 252793295 344914086 /nfs/dbraw/zinc/91/40/86/344914086.db2.gz WYEJZKPYYJSOCK-BQBZGAKWSA-N 1 1 169.228 -1.140 10 0 AAAEMO C[N@H+]1CC[C@H](N2C[C@H](N)C2=O)C1 252793295 344914087 /nfs/dbraw/zinc/91/40/87/344914087.db2.gz WYEJZKPYYJSOCK-BQBZGAKWSA-N 1 1 169.228 -1.140 10 0 AAAEMO NC(=O)[C@H]([NH3+])CN1C[C@@H](O)[C@H](O)C1 300058957 344968693 /nfs/dbraw/zinc/96/86/93/344968693.db2.gz JGUAFWIZUAVJAD-HSUXUTPPSA-N 1 1 189.215 -3.164 10 0 AAAEMO C[C@@H]1C[N@@H+](C)C[C@H]1NS(N)(=O)=O 306280228 345165502 /nfs/dbraw/zinc/16/55/02/345165502.db2.gz HZSHUUIVKQPFKN-PHDIDXHHSA-N 1 1 193.272 -1.270 10 0 AAAEMO C[C@H]1C[N@@H+](C)C[C@@H]1NS(N)(=O)=O 306280232 345165830 /nfs/dbraw/zinc/16/58/30/345165830.db2.gz HZSHUUIVKQPFKN-WDSKDSINSA-N 1 1 193.272 -1.270 10 0 AAAEMO [NH3+][C@@H]1C[C@@H]1NC(=O)[C@H]1CNCCO1 306404732 345264327 /nfs/dbraw/zinc/26/43/27/345264327.db2.gz VIPIONSISVIUOB-DSYKOEDSSA-N 1 1 185.227 -1.809 10 0 AAAEMO C[C@H](CO)[N@@H+]1CCO[C@@H](C(N)=O)C1 306463229 345323553 /nfs/dbraw/zinc/32/35/53/345323553.db2.gz ATVDNNVWZZPOMZ-RNFRBKRXSA-N 1 1 188.227 -1.447 10 0 AAAEMO C[C@H](CO)[N@H+]1CCO[C@@H](C(N)=O)C1 306463229 345323554 /nfs/dbraw/zinc/32/35/54/345323554.db2.gz ATVDNNVWZZPOMZ-RNFRBKRXSA-N 1 1 188.227 -1.447 10 0 AAAEMO N[C@H](C(=O)N[C@H]1C[C@H]1[NH3+])[C@@H]1CCCO1 306533374 345405530 /nfs/dbraw/zinc/40/55/30/345405530.db2.gz HOPKQNIUROUVOA-KVPKETBZSA-N 1 1 199.254 -1.292 10 0 AAAEMO CC[N@H+]1C[C@@H](O)C[C@@H]1C(N)=O 306577241 345454946 /nfs/dbraw/zinc/45/49/46/345454946.db2.gz UVZRMKVRIPDVEV-NTSWFWBYSA-N 1 1 158.201 -1.073 10 0 AAAEMO C[C@@H]1C[C@H](O)C[N@H+]1C[C@H](N)C(N)=O 306625864 345497707 /nfs/dbraw/zinc/49/77/07/345497707.db2.gz HDSOQUZLIFPOFE-VQVTYTSYSA-N 1 1 187.243 -1.746 10 0 AAAEMO NCC(C[NH3+])NC(N)=O 306830305 345644088 /nfs/dbraw/zinc/64/40/88/345644088.db2.gz LAMGYIIHSNTPKW-UHFFFAOYSA-N 1 1 132.167 -2.059 10 0 AAAEMO [NH3+]C1CC([NH2+][C@@H]2CO[N-]C2=O)C1 307070953 345792964 /nfs/dbraw/zinc/79/29/64/345792964.db2.gz FUVUWAPJBHMCSR-JMMWHDCWSA-N 1 1 171.200 -1.504 10 0 AAAEMO CN1CC[N@@H+](C)C[C@H]1CNN 307488774 346070540 /nfs/dbraw/zinc/07/05/40/346070540.db2.gz DPODIFNSOIRAJY-SSDOTTSWSA-N 1 1 158.249 -1.305 10 0 AAAEMO CN1CC[N@@H+](C)C[C@@H]1CNN 307488790 346070546 /nfs/dbraw/zinc/07/05/46/346070546.db2.gz DPODIFNSOIRAJY-ZETCQYMHSA-N 1 1 158.249 -1.305 10 0 AAAEMO C[NH+]1CC(CN2C[C@@H](N)C2=O)C1 307584788 346129310 /nfs/dbraw/zinc/12/93/10/346129310.db2.gz JSSBCNBTWJHYQN-SSDOTTSWSA-N 1 1 169.228 -1.283 10 0 AAAEMO NC(=O)N1CC[N@H+]2C[C@@H](O)C[C@@H]2C1 405269687 346662048 /nfs/dbraw/zinc/66/20/48/346662048.db2.gz NVBWPELNMYOESH-RQJHMYQMSA-N 1 1 185.227 -1.184 10 0 AAAEMO NC(=O)N1CC[N@H+]2C[C@H](O)C[C@@H]2C1 405269685 346662057 /nfs/dbraw/zinc/66/20/57/346662057.db2.gz NVBWPELNMYOESH-RNFRBKRXSA-N 1 1 185.227 -1.184 10 0 AAAEMO CO[C@H]1C[N@@H+](CCO)CCN1 616631785 347131736 /nfs/dbraw/zinc/13/17/36/347131736.db2.gz CPWIUPLXJUIXRU-ZETCQYMHSA-N 1 1 160.217 -1.144 10 0 AAAEMO OC[C@@H]1[NH2+][C@@H](O)[C@@H](O)[C@H](O)[C@H]1O 896407 342942087 /nfs/dbraw/zinc/94/20/87/342942087.db2.gz BGMYHTUCJVZIRP-QYESYBIKSA-N 1 1 179.172 -3.648 10 0 AAAEMO C[N@@H+]1CC[C@H](N)[C@@H](C(N)=O)C1 1717078 342961512 /nfs/dbraw/zinc/96/15/12/342961512.db2.gz FRWJTOQQTHAWFL-WDSKDSINSA-N 1 1 157.217 -1.249 10 0 AAAEMO C[N@H+]1CC[C@H](N)[C@@H](C(N)=O)C1 1717078 342961513 /nfs/dbraw/zinc/96/15/13/342961513.db2.gz FRWJTOQQTHAWFL-WDSKDSINSA-N 1 1 157.217 -1.249 10 0 AAAEMO CN1CC[C@H]([NH3+])[C@@H](C(N)=O)C1 1717078 342961516 /nfs/dbraw/zinc/96/15/16/342961516.db2.gz FRWJTOQQTHAWFL-WDSKDSINSA-N 1 1 157.217 -1.249 10 0 AAAEMO C[N@H+]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO 3874427 342985837 /nfs/dbraw/zinc/98/58/37/342985837.db2.gz AAKDPDFZMNYDLR-WNJXEPBRSA-N 1 1 177.200 -2.625 10 0 in-man AAAEMO C[N@@H+]1CC[C@@H](N)[C@@H](C(N)=O)C1 16930266 343044501 /nfs/dbraw/zinc/04/45/01/343044501.db2.gz FRWJTOQQTHAWFL-NTSWFWBYSA-N 1 1 157.217 -1.249 10 0 AAAEMO C[N@H+]1CC[C@@H](N)[C@@H](C(N)=O)C1 16930266 343044502 /nfs/dbraw/zinc/04/45/02/343044502.db2.gz FRWJTOQQTHAWFL-NTSWFWBYSA-N 1 1 157.217 -1.249 10 0 AAAEMO CN1CC[C@@H]([NH3+])[C@@H](C(N)=O)C1 16930266 343044504 /nfs/dbraw/zinc/04/45/04/343044504.db2.gz FRWJTOQQTHAWFL-NTSWFWBYSA-N 1 1 157.217 -1.249 10 0 AAAEMO C[C@H]1NC(=O)[C@@H]2C[NH2+]CCN2C1=O 25419330 343086227 /nfs/dbraw/zinc/08/62/27/343086227.db2.gz PJJLVZOKOWVMLN-RITPCOANSA-N 1 1 183.211 -1.695 10 0 AAAEMO C[C@@H]1NC(=O)[C@H]2C[NH2+]CCN2C1=O 25419334 343086547 /nfs/dbraw/zinc/08/65/47/343086547.db2.gz PJJLVZOKOWVMLN-NTSWFWBYSA-N 1 1 183.211 -1.695 10 0 AAAEMO C[C@H]1NC(=O)[C@H]2C[NH2+]CCN2C1=O 25419338 343086593 /nfs/dbraw/zinc/08/65/93/343086593.db2.gz PJJLVZOKOWVMLN-PHDIDXHHSA-N 1 1 183.211 -1.695 10 0 AAAEMO NC1=[NH+]C[C@@H]2CNCCN12 25879464 343087248 /nfs/dbraw/zinc/08/72/48/343087248.db2.gz ZPQZMPSHEPKMCU-YFKPBYRVSA-N 1 1 140.190 -1.202 10 0 AAAEMO NC1=[NH+]C[C@H]2CNCCN12 25879468 343087559 /nfs/dbraw/zinc/08/75/59/343087559.db2.gz ZPQZMPSHEPKMCU-RXMQYKEDSA-N 1 1 140.190 -1.202 10 0 AAAEMO [NH3+][C@@H]1NCN[C@@H]2NCN[C@@H]21 33791573 343106644 /nfs/dbraw/zinc/10/66/44/343106644.db2.gz GXSFTOWUOAUHIE-WDCZJNDASA-N 1 1 143.194 -2.734 10 0 AAAEMO [NH3+][C@@H]1NCN[C@@H]2NCN[C@H]21 33791574 343106682 /nfs/dbraw/zinc/10/66/82/343106682.db2.gz GXSFTOWUOAUHIE-LMVFSUKVSA-N 1 1 143.194 -2.734 10 0 AAAEMO N[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1[NH3+] 34089252 343110090 /nfs/dbraw/zinc/11/00/90/343110090.db2.gz VUBSFQDNXFFAPF-QZABAPFNSA-N 1 1 178.188 -3.289 10 0 AAAEMO O[C@H]1[C@@H]2CCC[N@@H+]2C[C@@H](O)[C@H]1O 34144554 343111824 /nfs/dbraw/zinc/11/18/24/343111824.db2.gz NCQXPGNMJJWGLP-FKSUSPILSA-N 1 1 173.212 -1.453 10 0 AAAEMO C[C@H](O)CN1CCN(CC[NH3+])CC1 34165851 343112534 /nfs/dbraw/zinc/11/25/34/343112534.db2.gz RIJVOTKRVIPNIZ-VIFPVBQESA-N 1 1 187.287 -1.057 10 0 AAAEMO OCC[N@H+]1CCOC[C@H](O)C1 34195481 343113352 /nfs/dbraw/zinc/11/33/52/343113352.db2.gz UHUAYYOGYPXXOC-SSDOTTSWSA-N 1 1 161.201 -1.328 10 0 AAAEMO OCC[N@@H+]1CCO[C@@H](CO)C1 34195480 343113421 /nfs/dbraw/zinc/11/34/21/343113421.db2.gz SNPOKDPVSDJFAK-SSDOTTSWSA-N 1 1 161.201 -1.328 10 0 AAAEMO OCC[N@H+]1CCO[C@@H](CO)C1 34195480 343113423 /nfs/dbraw/zinc/11/34/23/343113423.db2.gz SNPOKDPVSDJFAK-SSDOTTSWSA-N 1 1 161.201 -1.328 10 0 AAAEMO [NH3+][C@H]1c2nccn2[C@H](CO)[C@@H](O)[C@@H]1O 34216804 343113736 /nfs/dbraw/zinc/11/37/36/343113736.db2.gz XBDZSYYCTSHWRD-DBRKOABJSA-N 1 1 199.210 -1.848 10 0 AAAEMO C[NH+](C)[C@@H](CO)C(N)=O 34318480 343116272 /nfs/dbraw/zinc/11/62/72/343116272.db2.gz VTXPZVSCKQOHJD-BYPYZUCNSA-N 1 1 132.163 -1.606 10 0 AAAEMO C[NH+](C)[C@H](CO)C(N)=O 34318481 343116292 /nfs/dbraw/zinc/11/62/92/343116292.db2.gz VTXPZVSCKQOHJD-SCSAIBSYSA-N 1 1 132.163 -1.606 10 0 AAAEMO OC[C@@H]1[NH2+][C@H](O)[C@@H](O)[C@H](O)[C@H]1O 34596707 343123063 /nfs/dbraw/zinc/12/30/63/343123063.db2.gz BGMYHTUCJVZIRP-MDMQIMBFSA-N 1 1 179.172 -3.648 10 0 AAAEMO OC[C@@H]1[NH2+][C@@H](O)[C@H](O)[C@H](O)[C@H]1O 34622102 343123787 /nfs/dbraw/zinc/12/37/87/343123787.db2.gz BGMYHTUCJVZIRP-YJRYQGEOSA-N 1 1 179.172 -3.648 10 0 AAAEMO [NH3+][C@@H](CS)C(=O)OC[C@@H](O)CO 34745057 343124742 /nfs/dbraw/zinc/12/47/42/343124742.db2.gz BHJPHDQJJCHJAX-WHFBIAKZSA-N 1 1 195.240 -1.860 10 0 AAAEMO C[C@H]([NH2+][C@@H]1CC(=O)NC1=O)C(N)=O 36853676 343151032 /nfs/dbraw/zinc/15/10/32/343151032.db2.gz YENNZQSEEHEAHY-IUYQGCFVSA-N 1 1 185.183 -2.135 10 0 AAAEMO C[C@H]([NH2+][C@@H]1CC(=O)N(C)C1=O)C(N)=O 36850816 343151224 /nfs/dbraw/zinc/15/12/24/343151224.db2.gz GCRUHXAAZFHQSA-CRCLSJGQSA-N 1 1 199.210 -1.793 10 0 AAAEMO CNC(=O)C[NH2+][C@@H]1CC(=O)NC1=O 36853636 343151235 /nfs/dbraw/zinc/15/12/35/343151235.db2.gz UYVNFTRUWLTPDM-SCSAIBSYSA-N 1 1 185.183 -2.263 10 0 AAAEMO CNC(=O)C[NH2+][C@@H]1CC(=O)N(C)C1=O 36850777 343151297 /nfs/dbraw/zinc/15/12/97/343151297.db2.gz QJNAGHYSHMGWRI-RXMQYKEDSA-N 1 1 199.210 -1.921 10 0 AAAEMO C[N@@H+]1CCCN(S(N)(=O)=O)CC1 36924400 343154762 /nfs/dbraw/zinc/15/47/62/343154762.db2.gz TWTMFQRVKAXAOB-UHFFFAOYSA-N 1 1 193.272 -1.173 10 0 AAAEMO C[N@H+]1CCCN(S(N)(=O)=O)CC1 36924400 343154764 /nfs/dbraw/zinc/15/47/64/343154764.db2.gz TWTMFQRVKAXAOB-UHFFFAOYSA-N 1 1 193.272 -1.173 10 0 AAAEMO C[N@H+]1CC[C@H]([NH3+])[C@H](C(N)=O)C1 39065137 343195795 /nfs/dbraw/zinc/19/57/95/343195795.db2.gz FRWJTOQQTHAWFL-RITPCOANSA-N 1 1 157.217 -1.249 10 0 AAAEMO C[N@@H+]1CC[C@H](N)[C@H](C(N)=O)C1 39065137 343195796 /nfs/dbraw/zinc/19/57/96/343195796.db2.gz FRWJTOQQTHAWFL-RITPCOANSA-N 1 1 157.217 -1.249 10 0 AAAEMO C[N@H+]1CC[C@H](N)[C@H](C(N)=O)C1 39065137 343195797 /nfs/dbraw/zinc/19/57/97/343195797.db2.gz FRWJTOQQTHAWFL-RITPCOANSA-N 1 1 157.217 -1.249 10 0 AAAEMO CN(N)C(=[NH2+])N1CCNCC1 39081052 343196774 /nfs/dbraw/zinc/19/67/74/343196774.db2.gz AVAUDOZUGXFLQX-UHFFFAOYSA-N 1 1 157.221 -1.368 10 0 AAAEMO C[C@H](O)[C@H]1C[NH2+]CCN1 39095761 343198580 /nfs/dbraw/zinc/19/85/80/343198580.db2.gz YVHVHZUKKIGCAF-NTSWFWBYSA-N 1 1 130.191 -1.071 10 0 AAAEMO C[NH+]1CCN(NC(N)=O)CC1 39113601 343199915 /nfs/dbraw/zinc/19/99/15/343199915.db2.gz VOUDNGYMQLJSJF-UHFFFAOYSA-N 1 1 158.205 -1.183 10 0 AAAEMO C[N@@H+]1CCN2C(=O)NC(=O)[C@H]2C1 39113674 343200036 /nfs/dbraw/zinc/20/00/36/343200036.db2.gz NNXQYAWCIPUSQN-RXMQYKEDSA-N 1 1 169.184 -1.148 10 0 AAAEMO C[N@H+]1CCN2C(=O)NC(=O)[C@H]2C1 39113674 343200037 /nfs/dbraw/zinc/20/00/37/343200037.db2.gz NNXQYAWCIPUSQN-RXMQYKEDSA-N 1 1 169.184 -1.148 10 0 AAAEMO C[N@@H+]1CCN2C(=O)NC(=O)[C@@H]2C1 39113673 343200057 /nfs/dbraw/zinc/20/00/57/343200057.db2.gz NNXQYAWCIPUSQN-YFKPBYRVSA-N 1 1 169.184 -1.148 10 0 AAAEMO C[N@H+]1CCN2C(=O)NC(=O)[C@@H]2C1 39113673 343200058 /nfs/dbraw/zinc/20/00/58/343200058.db2.gz NNXQYAWCIPUSQN-YFKPBYRVSA-N 1 1 169.184 -1.148 10 0 AAAEMO CN1CC[N@H+](C)[C@@H](CC(N)=O)C1=O 39115072 343200872 /nfs/dbraw/zinc/20/08/72/343200872.db2.gz NVHSBECJDNGEPC-LURJTMIESA-N 1 1 185.227 -1.366 10 0 AAAEMO CN1CC[N@@H+](C)[C@@H](CC(N)=O)C1=O 39115072 343200873 /nfs/dbraw/zinc/20/08/73/343200873.db2.gz NVHSBECJDNGEPC-LURJTMIESA-N 1 1 185.227 -1.366 10 0 AAAEMO CN1CCN(CCNC(N)=[NH2+])CC1 39115140 343200940 /nfs/dbraw/zinc/20/09/40/343200940.db2.gz UQQANGXEKGPJNV-UHFFFAOYSA-N 1 1 185.275 -1.283 10 0 AAAEMO CN1CC[N@H+](C)[C@H](CC(N)=O)C1=O 39115073 343201124 /nfs/dbraw/zinc/20/11/24/343201124.db2.gz NVHSBECJDNGEPC-ZCFIWIBFSA-N 1 1 185.227 -1.366 10 0 AAAEMO CN1CC[N@@H+](C)[C@H](CC(N)=O)C1=O 39115073 343201126 /nfs/dbraw/zinc/20/11/26/343201126.db2.gz NVHSBECJDNGEPC-ZCFIWIBFSA-N 1 1 185.227 -1.366 10 0 AAAEMO C[NH2+]CCN1CCN(CCO)CC1 39115236 343201417 /nfs/dbraw/zinc/20/14/17/343201417.db2.gz YZPJDWOPLPMMNI-UHFFFAOYSA-N 1 1 187.287 -1.184 10 0 AAAEMO CN1CC[N@H+]2C[C@H](O)C[C@H]2C1=O 39116042 343201448 /nfs/dbraw/zinc/20/14/48/343201448.db2.gz OHFBKLJOAXZZTD-RQJHMYQMSA-N 1 1 170.212 -1.106 10 0 AAAEMO [NH3+][C@@H]1NN[C@@H]2C(=O)CS[C@@H]12 39134175 343203486 /nfs/dbraw/zinc/20/34/86/343203486.db2.gz HHQXOAPQRQPUPF-UOWFLXDJSA-N 1 1 159.214 -1.568 10 0 AAAEMO [NH3+][C@@H]1NN[C@@H]2C(=O)CS[C@H]12 39134177 343203704 /nfs/dbraw/zinc/20/37/04/343203704.db2.gz HHQXOAPQRQPUPF-MROZADKFSA-N 1 1 159.214 -1.568 10 0 AAAEMO [NH3+][C@@H]1NN[C@H]2C(=O)CS[C@@H]21 39136962 343204455 /nfs/dbraw/zinc/20/44/55/343204455.db2.gz HHQXOAPQRQPUPF-VAYJURFESA-N 1 1 159.214 -1.568 10 0 AAAEMO CNC(=O)[C@@H](C)[NH2+][C@H]1CC(=O)NC1=O 42562274 343247418 /nfs/dbraw/zinc/24/74/18/343247418.db2.gz ZOKTVVUPBCDTMC-UHNVWZDZSA-N 1 1 199.210 -1.874 10 0 AAAEMO CNC(=O)[C@H](C)[NH2+][C@H]1CC(=O)NC1=O 42562272 343247572 /nfs/dbraw/zinc/24/75/72/343247572.db2.gz ZOKTVVUPBCDTMC-WHFBIAKZSA-N 1 1 199.210 -1.874 10 0 AAAEMO C[C@H](O)[C@H](O)C(=O)C[NH3+] 44171335 343261260 /nfs/dbraw/zinc/26/12/60/343261260.db2.gz PPFTYFJBDQDNLS-UCORVYFPSA-N 1 1 133.147 -1.744 10 0 AAAEMO C[C@H](O)C[N@@H+](C)CC(=O)NC(N)=O 51821347 343293893 /nfs/dbraw/zinc/29/38/93/343293893.db2.gz RIEFGDOOYZFRRB-YFKPBYRVSA-N 1 1 189.215 -1.506 10 0 AAAEMO CNC(=[NH2+])NCCN1CCN(C)CC1 52019223 343297887 /nfs/dbraw/zinc/29/78/87/343297887.db2.gz UEMXUOBHSAFHLC-UHFFFAOYSA-N 1 1 199.302 -1.022 10 0 AAAEMO NC(=O)[C@@H]([NH3+])c1cncnc1 59021899 343341718 /nfs/dbraw/zinc/34/17/18/343341718.db2.gz SOJKFDPJAHOCPE-YFKPBYRVSA-N 1 1 152.157 -1.038 10 0 AAAEMO NC(=O)[C@H]([NH3+])c1cncnc1 59021902 343341777 /nfs/dbraw/zinc/34/17/77/343341777.db2.gz SOJKFDPJAHOCPE-RXMQYKEDSA-N 1 1 152.157 -1.038 10 0 AAAEMO NC(=O)[C@H]1C[NH2+]CCN1C(N)=O 59675020 343346784 /nfs/dbraw/zinc/34/67/84/343346784.db2.gz BLUYAKPCDZWZGW-SCSAIBSYSA-N 1 1 172.188 -2.176 10 0 AAAEMO NC(=O)[C@@H]1C[NH2+]CCN1C(N)=O 59675018 343346932 /nfs/dbraw/zinc/34/69/32/343346932.db2.gz BLUYAKPCDZWZGW-BYPYZUCNSA-N 1 1 172.188 -2.176 10 0 AAAEMO CNC(=O)C[N@H+]1CC[C@@H](O)C1 61708119 343361130 /nfs/dbraw/zinc/36/11/30/343361130.db2.gz FHVLIUZLFZMYJH-ZCFIWIBFSA-N 1 1 158.201 -1.201 10 0 AAAEMO NC(=O)CC[N@H+]1CC[C@@H](O)C1 61707831 343361185 /nfs/dbraw/zinc/36/11/85/343361185.db2.gz SNKXZKOUARGELL-ZCFIWIBFSA-N 1 1 158.201 -1.072 10 0 AAAEMO NC(=O)CC[N@H+]1CC[C@H](O)C1 61707832 343361444 /nfs/dbraw/zinc/36/14/44/343361444.db2.gz SNKXZKOUARGELL-LURJTMIESA-N 1 1 158.201 -1.072 10 0 AAAEMO O=C1C[C@H]([N@H+]2CC[C@H](O)C2)C(=O)N1 61708137 343361762 /nfs/dbraw/zinc/36/17/62/343361762.db2.gz NUVYPYURNMYKFT-WDSKDSINSA-N 1 1 184.195 -1.532 10 0 AAAEMO O=C1C[C@H]([N@H+]2CC[C@@H](O)C2)C(=O)N1 61708136 343362030 /nfs/dbraw/zinc/36/20/30/343362030.db2.gz NUVYPYURNMYKFT-RITPCOANSA-N 1 1 184.195 -1.532 10 0 AAAEMO NC(=O)NC(=O)C[N@@H+]1CC[C@H](O)C1 61708837 343362043 /nfs/dbraw/zinc/36/20/43/343362043.db2.gz NHACOYQIYVWQEB-YFKPBYRVSA-N 1 1 187.199 -1.752 10 0 AAAEMO NC(=O)NC(=O)C[N@H+]1CC[C@H](O)C1 61708837 343362044 /nfs/dbraw/zinc/36/20/44/343362044.db2.gz NHACOYQIYVWQEB-YFKPBYRVSA-N 1 1 187.199 -1.752 10 0 AAAEMO C[N@H+]1CC[C@](N)(C(N)=O)C1 61990954 343368656 /nfs/dbraw/zinc/36/86/56/343368656.db2.gz KCYUBYDCTZWYLH-ZCFIWIBFSA-N 1 1 143.190 -1.495 10 0 AAAEMO C[N@H+]1CC[C@@](N)(C(N)=O)C1 61990955 343368907 /nfs/dbraw/zinc/36/89/07/343368907.db2.gz KCYUBYDCTZWYLH-LURJTMIESA-N 1 1 143.190 -1.495 10 0 AAAEMO C[N@H+]1CC[C@@H](S(N)(=O)=O)C1 61992259 343369242 /nfs/dbraw/zinc/36/92/42/343369242.db2.gz OUAOJOZBMBUKJK-RXMQYKEDSA-N 1 1 164.230 -1.021 10 0 AAAEMO C[N@H+]1CC[C@](O)(C(N)=O)C1 61992246 343369263 /nfs/dbraw/zinc/36/92/63/343369263.db2.gz KZQAALZZXHRBON-ZCFIWIBFSA-N 1 1 144.174 -1.462 10 0 AAAEMO C[N@H+]1CC[C@@]2(C1)NCCNC2=O 61992263 343369363 /nfs/dbraw/zinc/36/93/63/343369363.db2.gz CZTZOKBZKQPGFF-QMMMGPOBSA-N 1 1 169.228 -1.220 10 0 AAAEMO C[N@H+]1CC[C@H](S(N)(=O)=O)C1 61992258 343369425 /nfs/dbraw/zinc/36/94/25/343369425.db2.gz OUAOJOZBMBUKJK-YFKPBYRVSA-N 1 1 164.230 -1.021 10 0 AAAEMO C[N@H+]1CC[C@]2(C1)NCCNC2=O 61992262 343369442 /nfs/dbraw/zinc/36/94/42/343369442.db2.gz CZTZOKBZKQPGFF-MRVPVSSYSA-N 1 1 169.228 -1.220 10 0 AAAEMO C[N@H+]1CC[C@@](O)(C(N)=O)C1 61992247 343369628 /nfs/dbraw/zinc/36/96/28/343369628.db2.gz KZQAALZZXHRBON-LURJTMIESA-N 1 1 144.174 -1.462 10 0 AAAEMO C[C@H]1C[NH2+][C@@H](CO)CN1 62566234 343375219 /nfs/dbraw/zinc/37/52/19/343375219.db2.gz ZAJCWYDHBKNPSQ-NTSWFWBYSA-N 1 1 130.191 -1.071 10 0 AAAEMO C[C@H]1C[NH2+][C@H](CO)CN1 62566230 343375693 /nfs/dbraw/zinc/37/56/93/343375693.db2.gz ZAJCWYDHBKNPSQ-WDSKDSINSA-N 1 1 130.191 -1.071 10 0 AAAEMO NC(=O)Cc1ncc(C[NH3+])[nH]1 62820831 343382587 /nfs/dbraw/zinc/38/25/87/343382587.db2.gz ZSCNUAUASQZZPP-UHFFFAOYSA-N 1 1 154.173 -1.104 10 0 AAAEMO Cn1nnnc1-n1cnc(C[NH3+])n1 62939722 343386770 /nfs/dbraw/zinc/38/67/70/343386770.db2.gz SQRVJPIBTYVAAK-UHFFFAOYSA-N 1 1 180.175 -1.751 10 0 AAAEMO C[NH2+][C@]1(C(N)=O)CCS(=O)(=O)C1 62962926 343388621 /nfs/dbraw/zinc/38/86/21/343388621.db2.gz SOZBIBTVNGMCBF-ZCFIWIBFSA-N 1 1 192.240 -1.752 10 0 AAAEMO NC[C@@]1([NH3+])CCS(=O)(=O)C1 62962449 343388643 /nfs/dbraw/zinc/38/86/43/343388643.db2.gz FQTNZPNVKKWFSN-YFKPBYRVSA-N 1 1 164.230 -1.539 10 0 AAAEMO C[NH2+][C@@]1(CN)CCS(=O)(=O)C1 62962739 343388677 /nfs/dbraw/zinc/38/86/77/343388677.db2.gz LAARPTXMINUWLK-ZCFIWIBFSA-N 1 1 178.257 -1.278 10 0 AAAEMO C[NH2+][C@@]1(C(N)=O)CCS(=O)(=O)C1 62962927 343388742 /nfs/dbraw/zinc/38/87/42/343388742.db2.gz SOZBIBTVNGMCBF-LURJTMIESA-N 1 1 192.240 -1.752 10 0 AAAEMO NC(=O)[C@]1([NH3+])CCS(=O)(=O)C1 62962876 343388783 /nfs/dbraw/zinc/38/87/83/343388783.db2.gz ADISQPLSQFOAJM-YFKPBYRVSA-N 1 1 178.213 -2.012 10 0 AAAEMO C[NH2+][C@]1(CN)CCS(=O)(=O)C1 62962738 343388795 /nfs/dbraw/zinc/38/87/95/343388795.db2.gz LAARPTXMINUWLK-LURJTMIESA-N 1 1 178.257 -1.278 10 0 AAAEMO NC(=O)[C@@]1([NH3+])CCS(=O)(=O)C1 62962877 343388857 /nfs/dbraw/zinc/38/88/57/343388857.db2.gz ADISQPLSQFOAJM-RXMQYKEDSA-N 1 1 178.213 -2.012 10 0 AAAEMO NC[C@]1([NH3+])CCS(=O)(=O)C1 62962448 343388930 /nfs/dbraw/zinc/38/89/30/343388930.db2.gz FQTNZPNVKKWFSN-RXMQYKEDSA-N 1 1 164.230 -1.539 10 0 AAAEMO C[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO 65743303 343408983 /nfs/dbraw/zinc/40/89/83/343408983.db2.gz AAKDPDFZMNYDLR-VWDOSNQTSA-N 1 1 177.200 -2.625 10 0 in-vitro AAAEMO C[N@H+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1CO 65743304 343408864 /nfs/dbraw/zinc/40/88/64/343408864.db2.gz AAKDPDFZMNYDLR-BDVNFPICSA-N 1 1 177.200 -2.625 10 0 in-vitro AAAEMO C[N@@H+]1C[C@@H]2OCC(=O)N[C@@H]2C1 67897011 343411386 /nfs/dbraw/zinc/41/13/86/343411386.db2.gz DHZZWQBEYTXDES-RITPCOANSA-N 1 1 156.185 -1.185 10 0 AAAEMO NC[C@]1([NH3+])CCCS(=O)(=O)C1 68940612 343415617 /nfs/dbraw/zinc/41/56/17/343415617.db2.gz MVMCIMRZOYVFSU-ZCFIWIBFSA-N 1 1 178.257 -1.149 10 0 AAAEMO NC[C@@]1([NH3+])CCCS(=O)(=O)C1 68940611 343415706 /nfs/dbraw/zinc/41/57/06/343415706.db2.gz MVMCIMRZOYVFSU-LURJTMIESA-N 1 1 178.257 -1.149 10 0 AAAEMO CN1CC[C@H]([NH2+]CCN)C1=O 70583351 343495759 /nfs/dbraw/zinc/49/57/59/343495759.db2.gz RKHAQJSIXVMRTK-LURJTMIESA-N 1 1 157.217 -1.235 10 0 AAAEMO CN1CC[C@@H]([NH2+]CCN)C1=O 70583352 343495785 /nfs/dbraw/zinc/49/57/85/343495785.db2.gz RKHAQJSIXVMRTK-ZCFIWIBFSA-N 1 1 157.217 -1.235 10 0 AAAEMO NC(=[NH2+])NCCc1nc[nH]n1 70820380 343533288 /nfs/dbraw/zinc/53/32/88/343533288.db2.gz WLBWYYCJHQKBJY-UHFFFAOYSA-N 1 1 154.177 -1.170 10 0 AAAEMO O=C(N[C@@H]1CC[NH2+]C1)c1cnn[nH]1 70842491 343537156 /nfs/dbraw/zinc/53/71/56/343537156.db2.gz DPEMLUYZUMCKNU-RXMQYKEDSA-N 1 1 181.199 -1.104 10 0 AAAEMO CNC(=O)CC[NH+]1CC(O)C1 70841471 343537326 /nfs/dbraw/zinc/53/73/26/343537326.db2.gz XAXHDLZXYLXOQA-UHFFFAOYSA-N 1 1 158.201 -1.201 10 0 AAAEMO OC[C@H]1[NH2+]C[C@H](F)[C@@H](O)[C@@H]1O 72319459 343569102 /nfs/dbraw/zinc/56/91/02/343569102.db2.gz KXZREBFWDJJIRA-SLPGGIOYSA-N 1 1 165.164 -1.990 10 0 AAAEMO COC(=O)[C@H]1CC[N@H+](CC(N)=O)C1 88300472 343670399 /nfs/dbraw/zinc/67/03/99/343670399.db2.gz RZMUTEZEKMHLFP-LURJTMIESA-N 1 1 186.211 -1.033 10 0 AAAEMO COC(=O)[C@H]1CC[N@@H+](CC(N)=O)C1 88300472 343670401 /nfs/dbraw/zinc/67/04/01/343670401.db2.gz RZMUTEZEKMHLFP-LURJTMIESA-N 1 1 186.211 -1.033 10 0 AAAEMO COC(=O)[C@@H]1CC[N@H+](CC(N)=O)C1 88300470 343670629 /nfs/dbraw/zinc/67/06/29/343670629.db2.gz RZMUTEZEKMHLFP-ZCFIWIBFSA-N 1 1 186.211 -1.033 10 0 AAAEMO COC(=O)[C@@H]1CC[N@@H+](CC(N)=O)C1 88300470 343670631 /nfs/dbraw/zinc/67/06/31/343670631.db2.gz RZMUTEZEKMHLFP-ZCFIWIBFSA-N 1 1 186.211 -1.033 10 0 AAAEMO C[NH+](C)CN1CCNCC1=O 91355886 343677415 /nfs/dbraw/zinc/67/74/15/343677415.db2.gz IXRCWIQOMJXJPL-UHFFFAOYSA-N 1 1 157.217 -1.063 10 0 AAAEMO CC[C@H](O)[C@H](O)C(=O)C[NH3+] 95921499 343690073 /nfs/dbraw/zinc/69/00/73/343690073.db2.gz JLPQFEIEDANKJI-NJGYIYPDSA-N 1 1 147.174 -1.354 10 0 AAAEMO OC[C@@H]1CCNCC[NH2+]1 104704783 343735181 /nfs/dbraw/zinc/73/51/81/343735181.db2.gz JGBGOLJDRPNFAL-LURJTMIESA-N 1 1 130.191 -1.070 10 0 AAAEMO OC[C@H]1CCNCC[NH2+]1 104704785 343735195 /nfs/dbraw/zinc/73/51/95/343735195.db2.gz JGBGOLJDRPNFAL-ZCFIWIBFSA-N 1 1 130.191 -1.070 10 0 AAAEMO C[N@H+]1C[C@@H](O)[C@H](CO)C1 107114949 343739987 /nfs/dbraw/zinc/73/99/87/343739987.db2.gz LBLAGNPGAWEWSR-NTSWFWBYSA-N 1 1 131.175 -1.099 10 0 AAAEMO C[N@H+]1C[C@@H](O)[C@@H](CO)C1 107114946 343740012 /nfs/dbraw/zinc/74/00/12/343740012.db2.gz LBLAGNPGAWEWSR-PHDIDXHHSA-N 1 1 131.175 -1.099 10 0 AAAEMO OCC[N@@H+]1CCOC[C@@H]1CO 107119954 343740907 /nfs/dbraw/zinc/74/09/07/343740907.db2.gz PWVAOMDOVLKNCQ-ZETCQYMHSA-N 1 1 161.201 -1.328 10 0 AAAEMO OCC[N@H+]1CCOC[C@@H]1CO 107119954 343740910 /nfs/dbraw/zinc/74/09/10/343740910.db2.gz PWVAOMDOVLKNCQ-ZETCQYMHSA-N 1 1 161.201 -1.328 10 0 AAAEMO O=C1C[C@H](N2CC[NH2+]CC2=O)CN1 116586815 343770104 /nfs/dbraw/zinc/77/01/04/343770104.db2.gz CCBGCFFPHHCWQX-LURJTMIESA-N 1 1 183.211 -1.693 10 0 AAAEMO CN1C[C@H](N2CC[NH2+]CC2=O)CC1=O 116589433 343770179 /nfs/dbraw/zinc/77/01/79/343770179.db2.gz MNQMITSBCQKPHW-SSDOTTSWSA-N 1 1 197.238 -1.351 10 0 AAAEMO O=C1C[C@@H](N2CC[NH2+]CC2=O)CN1 116586818 343770292 /nfs/dbraw/zinc/77/02/92/343770292.db2.gz CCBGCFFPHHCWQX-ZCFIWIBFSA-N 1 1 183.211 -1.693 10 0 AAAEMO CN(CCC[NH3+])C[C@H](O)CO 121979848 343777473 /nfs/dbraw/zinc/77/74/73/343777473.db2.gz XIWIPVBQNSGVIS-ZETCQYMHSA-N 1 1 162.233 -1.380 10 0 AAAEMO CN(CCC[NH3+])C[C@@H](O)CO 121980045 343777251 /nfs/dbraw/zinc/77/72/51/343777251.db2.gz XIWIPVBQNSGVIS-SSDOTTSWSA-N 1 1 162.233 -1.380 10 0 AAAEMO [NH3+]CCNC(=O)[C@H]1CSCCN1 126847451 343798497 /nfs/dbraw/zinc/79/84/97/343798497.db2.gz HOXUCCNVGXIRJC-ZCFIWIBFSA-N 1 1 189.284 -1.234 10 0 AAAEMO [NH3+]CCNC(=O)[C@@H]1CSCCN1 126847685 343798689 /nfs/dbraw/zinc/79/86/89/343798689.db2.gz HOXUCCNVGXIRJC-LURJTMIESA-N 1 1 189.284 -1.234 10 0 AAAEMO NC(=O)[C@H]([NH3+])Cn1ccccc1=O 127800744 343819788 /nfs/dbraw/zinc/81/97/88/343819788.db2.gz GBLMLBUCSSWXPE-ZCFIWIBFSA-N 1 1 181.195 -1.339 10 0 AAAEMO NC(=O)[C@@H]([NH3+])Cn1ccccc1=O 127800530 343819890 /nfs/dbraw/zinc/81/98/90/343819890.db2.gz GBLMLBUCSSWXPE-LURJTMIESA-N 1 1 181.195 -1.339 10 0 AAAEMO Cn1ccn(C[C@H]([NH3+])C(N)=O)c1=O 127856768 343820395 /nfs/dbraw/zinc/82/03/95/343820395.db2.gz AKZZEHSMTKNWEV-YFKPBYRVSA-N 1 1 184.199 -2.001 10 0 AAAEMO Cn1ccn(C[C@@H]([NH3+])C(N)=O)c1=O 127856990 343820595 /nfs/dbraw/zinc/82/05/95/343820595.db2.gz AKZZEHSMTKNWEV-RXMQYKEDSA-N 1 1 184.199 -2.001 10 0 AAAEMO NC(=O)[C@H](N)CN1CCC[NH2+]CC1 127893176 343820864 /nfs/dbraw/zinc/82/08/64/343820864.db2.gz YWIWPXPFNFEUAC-SSDOTTSWSA-N 1 1 186.259 -1.906 10 0 AAAEMO NC(=O)[C@@H](N)CN1CCC[NH2+]CC1 127892967 343820903 /nfs/dbraw/zinc/82/09/03/343820903.db2.gz YWIWPXPFNFEUAC-ZETCQYMHSA-N 1 1 186.259 -1.906 10 0 AAAEMO NC(=O)[C@H]([NH3+])CN1CCSCC1 127882984 343821026 /nfs/dbraw/zinc/82/10/26/343821026.db2.gz KACJNSAVWACUIB-ZCFIWIBFSA-N 1 1 189.284 -1.152 10 0 AAAEMO NC(=O)[C@@H](N)C[N@H+]1CCC[C@H](O)C1 127904513 343821160 /nfs/dbraw/zinc/82/11/60/343821160.db2.gz SQKREMSEHKRNAM-BQBZGAKWSA-N 1 1 187.243 -1.744 10 0 AAAEMO NC(=O)[C@@H]([NH3+])CN1CCSCC1 127882743 343821208 /nfs/dbraw/zinc/82/12/08/343821208.db2.gz KACJNSAVWACUIB-LURJTMIESA-N 1 1 189.284 -1.152 10 0 AAAEMO NC(=O)[C@@H](N)CN1CCC[C@H]([NH3+])C1 127893957 343821213 /nfs/dbraw/zinc/82/12/13/343821213.db2.gz XXTZXBVWLWSLSV-BQBZGAKWSA-N 1 1 186.259 -1.778 10 0 AAAEMO C[S@](=O)C[C@H]([NH3+])C(N)=O 127980003 343822275 /nfs/dbraw/zinc/82/22/75/343822275.db2.gz LIOBSBBTNHSHPH-ZQEGFCFDSA-N 1 1 150.203 -1.823 10 0 AAAEMO C[S@@](=O)C[C@H]([NH3+])C(N)=O 127979750 343822326 /nfs/dbraw/zinc/82/23/26/343822326.db2.gz LIOBSBBTNHSHPH-KTCWOMIQSA-N 1 1 150.203 -1.823 10 0 AAAEMO C[S@](=O)C[C@@H]([NH3+])C(N)=O 127980437 343822336 /nfs/dbraw/zinc/82/23/36/343822336.db2.gz LIOBSBBTNHSHPH-HGJMQJFTSA-N 1 1 150.203 -1.823 10 0 AAAEMO C[S@@](=O)C[C@@H]([NH3+])C(N)=O 127980252 343822416 /nfs/dbraw/zinc/82/24/16/343822416.db2.gz LIOBSBBTNHSHPH-OLLQQOEVSA-N 1 1 150.203 -1.823 10 0 AAAEMO Cn1nc([C@]2([NH3+])CCOC2)nc1N 128301255 343827976 /nfs/dbraw/zinc/82/79/76/343827976.db2.gz NUAAGXXKVJOKAM-ZETCQYMHSA-N 1 1 183.215 -1.028 10 0 AAAEMO Cn1nc([C@@]2([NH3+])CCOC2)nc1N 128301499 343828345 /nfs/dbraw/zinc/82/83/45/343828345.db2.gz NUAAGXXKVJOKAM-SSDOTTSWSA-N 1 1 183.215 -1.028 10 0 AAAEMO Cn1nc([C@@H]([NH3+])CO)nc1N 128312412 343828586 /nfs/dbraw/zinc/82/85/86/343828586.db2.gz UCFIJWGUIXAYRN-VKHMYHEASA-N 1 1 157.177 -1.611 10 0 AAAEMO C[C@@H](O)[C@H]([NH3+])c1nc(N)n(C)n1 128311495 343828631 /nfs/dbraw/zinc/82/86/31/343828631.db2.gz ZPRSMRNPKHNSRL-DMTCNVIQSA-N 1 1 171.204 -1.222 10 0 AAAEMO C[C@@H](O)[C@@H]([NH3+])c1nc(N)n(C)n1 128311931 343828649 /nfs/dbraw/zinc/82/86/49/343828649.db2.gz ZPRSMRNPKHNSRL-QWWZWVQMSA-N 1 1 171.204 -1.222 10 0 AAAEMO C[C@H](O)[C@H]([NH3+])c1nc(N)n(C)n1 128311243 343828881 /nfs/dbraw/zinc/82/88/81/343828881.db2.gz ZPRSMRNPKHNSRL-IMJSIDKUSA-N 1 1 171.204 -1.222 10 0 AAAEMO Cn1nc([C@H]([NH3+])CO)nc1N 128312193 343828947 /nfs/dbraw/zinc/82/89/47/343828947.db2.gz UCFIJWGUIXAYRN-GSVOUGTGSA-N 1 1 157.177 -1.611 10 0 AAAEMO Cn1nncc1[C@H](N)c1c[nH]nn1 128566647 343833950 /nfs/dbraw/zinc/83/39/50/343833950.db2.gz IDMLLAUMWHYOMP-ZCFIWIBFSA-N 1 1 179.187 -1.019 10 0 AAAEMO Cn1nncc1[C@@H](N)c1c[nH]nn1 128566874 343834253 /nfs/dbraw/zinc/83/42/53/343834253.db2.gz IDMLLAUMWHYOMP-LURJTMIESA-N 1 1 179.187 -1.019 10 0 AAAEMO CN[C@@H](C[NH3+])CO 130090223 343862023 /nfs/dbraw/zinc/86/20/23/343862023.db2.gz QODAEAYGVSYWPM-BYPYZUCNSA-N 1 1 104.153 -1.475 10 0 AAAEMO CN[C@H](C[NH3+])CO 130090457 343862034 /nfs/dbraw/zinc/86/20/34/343862034.db2.gz QODAEAYGVSYWPM-SCSAIBSYSA-N 1 1 104.153 -1.475 10 0 AAAEMO C[N@H+]1CC[C@@]2(C1)NC(=N)NC2=O 133353123 343916853 /nfs/dbraw/zinc/91/68/53/343916853.db2.gz OTNFSXWTPBVNRV-ZETCQYMHSA-N 1 1 168.200 -1.495 10 0 AAAEMO C[N@H+]1CC[C@]2(C1)NC(=N)NC2=O 133352920 343916910 /nfs/dbraw/zinc/91/69/10/343916910.db2.gz OTNFSXWTPBVNRV-SSDOTTSWSA-N 1 1 168.200 -1.495 10 0 AAAEMO C[C@H]1C[C@]2(C[N@H+]1C)NC(=N)NC2=O 133385231 343917584 /nfs/dbraw/zinc/91/75/84/343917584.db2.gz ISIBZSBYPFQFME-YLWLKBPMSA-N 1 1 182.227 -1.106 10 0 AAAEMO C[C@@H]1C[C@]2(C[N@H+]1C)NC(=N)NC2=O 133385018 343917727 /nfs/dbraw/zinc/91/77/27/343917727.db2.gz ISIBZSBYPFQFME-SVGQVSJJSA-N 1 1 182.227 -1.106 10 0 AAAEMO C[C@H]1C[C@@]2(C[N@H+]1C)NC(=N)NC2=O 133385590 343917793 /nfs/dbraw/zinc/91/77/93/343917793.db2.gz ISIBZSBYPFQFME-XNCJUZBTSA-N 1 1 182.227 -1.106 10 0 AAAEMO C[C@@H]1C[C@@]2(C[N@H+]1C)NC(=N)NC2=O 133385420 343917831 /nfs/dbraw/zinc/91/78/31/343917831.db2.gz ISIBZSBYPFQFME-XRGYYRRGSA-N 1 1 182.227 -1.106 10 0 AAAEMO CNC1=N[C@]2(CC[N@@H+](C)C2)C(=O)N1 133472522 343919830 /nfs/dbraw/zinc/91/98/30/343919830.db2.gz MRRRSWFIRZWHRK-QMMMGPOBSA-N 1 1 182.227 -1.234 10 0 AAAEMO CNC1=N[C@@]2(CC[N@@H+](C)C2)C(=O)N1 133472306 343919974 /nfs/dbraw/zinc/91/99/74/343919974.db2.gz MRRRSWFIRZWHRK-MRVPVSSYSA-N 1 1 182.227 -1.234 10 0 AAAEMO C[N@H+]1CCC[C@](N)(C(N)=O)C1 133705333 343925134 /nfs/dbraw/zinc/92/51/34/343925134.db2.gz CHGDDPZLAVWOAM-SSDOTTSWSA-N 1 1 157.217 -1.105 10 0 AAAEMO OC[C@H](O)C[N@H+]1CC[C@H](O)C1 133719632 343925574 /nfs/dbraw/zinc/92/55/74/343925574.db2.gz LVNHFJFINQPLPD-NKWVEPMBSA-N 1 1 161.201 -1.594 10 0 AAAEMO C[N@H+]1CCC[C@@](O)(C(N)=O)C1 134357268 343941129 /nfs/dbraw/zinc/94/11/29/343941129.db2.gz MVCJXSSMYDGEHJ-ZETCQYMHSA-N 1 1 158.201 -1.072 10 0 AAAEMO C[N@H+]1CCC[C@](O)(C(N)=O)C1 134357245 343941509 /nfs/dbraw/zinc/94/15/09/343941509.db2.gz MVCJXSSMYDGEHJ-SSDOTTSWSA-N 1 1 158.201 -1.072 10 0 AAAEMO NOC[C@@H]([NH3+])C(N)=O 135179206 343956806 /nfs/dbraw/zinc/95/68/06/343956806.db2.gz HPVXKEZSTOLHMZ-UWTATZPHSA-N 1 1 119.124 -2.311 10 0 AAAEMO NOC[C@H]([NH3+])C(N)=O 135179187 343956811 /nfs/dbraw/zinc/95/68/11/343956811.db2.gz HPVXKEZSTOLHMZ-REOHCLBHSA-N 1 1 119.124 -2.311 10 0 AAAEMO CN(C)C(=O)C[C@H]([NH3+])C(=O)N(C)C 140029922 343997895 /nfs/dbraw/zinc/99/78/95/343997895.db2.gz ZGHLDSJUUNQQDR-LURJTMIESA-N 1 1 187.243 -1.120 10 0 AAAEMO CC(=O)[C@@H]1C[NH2+]CCN1C(N)=O 143569643 344020411 /nfs/dbraw/zinc/02/04/11/344020411.db2.gz BNOZWPPUZSETKU-LURJTMIESA-N 1 1 171.200 -1.072 10 0 AAAEMO CC(=O)[C@H]1C[NH2+]CCN1C(N)=O 143569845 344020500 /nfs/dbraw/zinc/02/05/00/344020500.db2.gz BNOZWPPUZSETKU-ZCFIWIBFSA-N 1 1 171.200 -1.072 10 0 AAAEMO Nc1nc(NCCO)c(N)c(N)[nH+]1 144553615 344027707 /nfs/dbraw/zinc/02/77/07/344027707.db2.gz WRPDHMGXFGCCPT-UHFFFAOYSA-N 1 1 184.203 -1.373 10 0 AAAEMO NS(=O)(=O)[C@H]1C[NH2+]CCO1 145200378 344031785 /nfs/dbraw/zinc/03/17/85/344031785.db2.gz QGEJXPQOZCZVSO-BYPYZUCNSA-N 1 1 166.202 -1.779 10 0 AAAEMO C1CN2CC[NH2+][C@@H]2CN1 146430009 344040771 /nfs/dbraw/zinc/04/07/71/344040771.db2.gz RFQPXFWMAIZVEK-LURJTMIESA-N 1 1 127.191 -1.179 10 0 AAAEMO C1CN2CC[NH2+][C@H]2CN1 146429836 344040966 /nfs/dbraw/zinc/04/09/66/344040966.db2.gz RFQPXFWMAIZVEK-ZCFIWIBFSA-N 1 1 127.191 -1.179 10 0 AAAEMO C[C@@H]1C[C@@](N)(C(N)=O)C[N@H+]1C 148107122 344048078 /nfs/dbraw/zinc/04/80/78/344048078.db2.gz KIXXLRMODLJKBV-VDTYLAMSSA-N 1 1 157.217 -1.107 10 0 AAAEMO C[C@H]1C[C@@](N)(C(N)=O)C[N@H+]1C 148107345 344047820 /nfs/dbraw/zinc/04/78/20/344047820.db2.gz KIXXLRMODLJKBV-FSPLSTOPSA-N 1 1 157.217 -1.107 10 0 AAAEMO C[C@@H]1C[C@](N)(C(N)=O)C[N@H+]1C 148106729 344047858 /nfs/dbraw/zinc/04/78/58/344047858.db2.gz KIXXLRMODLJKBV-IYSWYEEDSA-N 1 1 157.217 -1.107 10 0 AAAEMO C[C@H]1C[C@](N)(C(N)=O)C[N@H+]1C 148106923 344048208 /nfs/dbraw/zinc/04/82/08/344048208.db2.gz KIXXLRMODLJKBV-CAHLUQPWSA-N 1 1 157.217 -1.107 10 0 AAAEMO C[C@H]1C[C@@](O)(C(N)=O)C[N@H+]1C 148193042 344050009 /nfs/dbraw/zinc/05/00/09/344050009.db2.gz QDZYDVQERHJCBV-FSPLSTOPSA-N 1 1 158.201 -1.073 10 0 AAAEMO C[C@@H]1C[C@](O)(C(N)=O)C[N@H+]1C 148192459 344050167 /nfs/dbraw/zinc/05/01/67/344050167.db2.gz QDZYDVQERHJCBV-IYSWYEEDSA-N 1 1 158.201 -1.073 10 0 AAAEMO C[C@H]1C[C@](O)(C(N)=O)C[N@H+]1C 148192671 344050193 /nfs/dbraw/zinc/05/01/93/344050193.db2.gz QDZYDVQERHJCBV-CAHLUQPWSA-N 1 1 158.201 -1.073 10 0 AAAEMO C[C@@H]1C[C@@](O)(C(N)=O)C[N@H+]1C 148192843 344050343 /nfs/dbraw/zinc/05/03/43/344050343.db2.gz QDZYDVQERHJCBV-VDTYLAMSSA-N 1 1 158.201 -1.073 10 0 AAAEMO CS(=O)(=O)N1CC[NH2+]C1 148292691 344052750 /nfs/dbraw/zinc/05/27/50/344052750.db2.gz HOLBSSQKZHNMKG-UHFFFAOYSA-N 1 1 150.203 -1.191 10 0 AAAEMO Cn1nnnc1NN1CC[NH+](C)CC1 148438656 344054663 /nfs/dbraw/zinc/05/46/63/344054663.db2.gz RKMZIXBCNMEWQT-UHFFFAOYSA-N 1 1 197.246 -1.216 10 0 AAAEMO CNC(=O)CC1([NH3+])CS(=O)(=O)C1 149244442 344063593 /nfs/dbraw/zinc/06/35/93/344063593.db2.gz CQASAMYZVUWAMG-UHFFFAOYSA-N 1 1 192.240 -1.752 10 0 AAAEMO NC(=O)NC(=O)C1([NH3+])CCOCC1 149748936 344070874 /nfs/dbraw/zinc/07/08/74/344070874.db2.gz PQBVMVJXVJPIJS-UHFFFAOYSA-N 1 1 187.199 -1.311 10 0 AAAEMO COC(=O)[C@H]([NH3+])C1CN(C(C)=O)C1 149839887 344071953 /nfs/dbraw/zinc/07/19/53/344071953.db2.gz KLPJDZUPTXXCPY-SSDOTTSWSA-N 1 1 186.211 -1.035 10 0 AAAEMO COC(=O)[C@@H]([NH3+])C1CN(C(C)=O)C1 149839681 344072106 /nfs/dbraw/zinc/07/21/06/344072106.db2.gz KLPJDZUPTXXCPY-ZETCQYMHSA-N 1 1 186.211 -1.035 10 0 AAAEMO O=C1NCCC[N@@H+]2C[C@H](O)C[C@@H]12 150085798 344076898 /nfs/dbraw/zinc/07/68/98/344076898.db2.gz AYWUGJFKBSWUCK-RQJHMYQMSA-N 1 1 170.212 -1.059 10 0 AAAEMO C[C@@H](CO)[N@@H+](C)CC(=O)NC(N)=O 159150035 344139499 /nfs/dbraw/zinc/13/94/99/344139499.db2.gz PCVKSGJNDKBMCJ-YFKPBYRVSA-N 1 1 189.215 -1.506 10 0 AAAEMO C[C@H](CO)[N@@H+](C)CC(=O)NC(N)=O 159150177 344139621 /nfs/dbraw/zinc/13/96/21/344139621.db2.gz PCVKSGJNDKBMCJ-RXMQYKEDSA-N 1 1 189.215 -1.506 10 0 AAAEMO N[C@@H]1CCN(C2=[NH+]CCN2)C1 160039488 344157294 /nfs/dbraw/zinc/15/72/94/344157294.db2.gz OMHOKCDPXSYJPV-ZCFIWIBFSA-N 1 1 154.217 -1.021 10 0 AAAEMO N[C@H]1CCN(C2=[NH+]CCN2)C1 160039547 344157667 /nfs/dbraw/zinc/15/76/67/344157667.db2.gz OMHOKCDPXSYJPV-LURJTMIESA-N 1 1 154.217 -1.021 10 0 AAAEMO CNS(=O)(=O)N1CCC[C@H]1[NH3+] 160626006 344171683 /nfs/dbraw/zinc/17/16/83/344171683.db2.gz PIHLDRPVFGUXLR-YFKPBYRVSA-N 1 1 179.245 -1.169 10 0 AAAEMO CNS(=O)(=O)N1CCC[C@@H]1[NH3+] 160625868 344171891 /nfs/dbraw/zinc/17/18/91/344171891.db2.gz PIHLDRPVFGUXLR-RXMQYKEDSA-N 1 1 179.245 -1.169 10 0 AAAEMO C[N@H+]1CCC[C@@H](NS(N)(=O)=O)C1 160870167 344179297 /nfs/dbraw/zinc/17/92/97/344179297.db2.gz ARJOXYARYVEDSY-ZCFIWIBFSA-N 1 1 193.272 -1.126 10 0 AAAEMO NC(=O)CNc1nc(N)cc[nH+]1 161446176 344191533 /nfs/dbraw/zinc/19/15/33/344191533.db2.gz QKEAKOODUYTEDN-UHFFFAOYSA-N 1 1 167.172 -1.044 10 0 AAAEMO Nc1cc[nH+]c(NC(CO)CO)n1 161513794 344192355 /nfs/dbraw/zinc/19/23/55/344192355.db2.gz LPDASWHBKBQXPU-UHFFFAOYSA-N 1 1 184.199 -1.176 10 0 AAAEMO [NH3+]CC(=O)NCc1c[nH]nn1 162289421 344205897 /nfs/dbraw/zinc/20/58/97/344205897.db2.gz XRQZZGDEIROFTB-UHFFFAOYSA-N 1 1 155.161 -1.620 10 0 AAAEMO Nc1cc[nH+]c(N2CCNC(=O)C2)n1 163397746 344222920 /nfs/dbraw/zinc/22/29/20/344222920.db2.gz UGUCCDXGGUGUAG-UHFFFAOYSA-N 1 1 193.210 -1.005 10 0 AAAEMO Cn1nc([C@H]2C[C@H](O)C[NH2+]2)nc1N 163706847 344227306 /nfs/dbraw/zinc/22/73/06/344227306.db2.gz OMQGZFCOBVLHEM-CRCLSJGQSA-N 1 1 183.215 -1.207 10 0 AAAEMO Cn1nc([C@H]2C[C@@H](O)C[NH2+]2)nc1N 163706969 344227347 /nfs/dbraw/zinc/22/73/47/344227347.db2.gz OMQGZFCOBVLHEM-RFZPGFLSSA-N 1 1 183.215 -1.207 10 0 AAAEMO Cn1nc([C@@H]2C[C@H](O)C[NH2+]2)nc1N 163706718 344227547 /nfs/dbraw/zinc/22/75/47/344227547.db2.gz OMQGZFCOBVLHEM-WHFBIAKZSA-N 1 1 183.215 -1.207 10 0 AAAEMO [NH3+]C[C@H]1CNCCN1CCO 164651847 344248403 /nfs/dbraw/zinc/24/84/03/344248403.db2.gz SOTDLQZEJBCONL-ZETCQYMHSA-N 1 1 159.233 -1.789 10 0 AAAEMO C[C@H](O)CN1CCNC[C@@H]1C[NH3+] 164646956 344248487 /nfs/dbraw/zinc/24/84/87/344248487.db2.gz DKZMTSBMGXTKOL-YUMQZZPRSA-N 1 1 173.260 -1.400 10 0 AAAEMO [NH3+]C[C@@H]1CNCCN1CCO 164651726 344248558 /nfs/dbraw/zinc/24/85/58/344248558.db2.gz SOTDLQZEJBCONL-SSDOTTSWSA-N 1 1 159.233 -1.789 10 0 AAAEMO O=C(OC1COC1)[C@@H]1C[NH2+]CCO1 165536706 344266139 /nfs/dbraw/zinc/26/61/39/344266139.db2.gz KNSMBGBZBFKAAL-ZETCQYMHSA-N 1 1 187.195 -1.083 10 0 AAAEMO O=C(OC1COC1)[C@H]1C[NH2+]CCO1 165536824 344266167 /nfs/dbraw/zinc/26/61/67/344266167.db2.gz KNSMBGBZBFKAAL-SSDOTTSWSA-N 1 1 187.195 -1.083 10 0 AAAEMO NC(=O)CO[NH+]=C1NCCN1 165730587 344268287 /nfs/dbraw/zinc/26/82/87/344268287.db2.gz OZTHHWTZJDRGFK-UHFFFAOYSA-N 1 1 158.161 -2.048 10 0 AAAEMO C[C@H](CN)NC1=[NH+]CCN1 165800193 344270132 /nfs/dbraw/zinc/27/01/32/344270132.db2.gz FWLCZVUUKPUBGL-RXMQYKEDSA-N 1 1 142.206 -1.118 10 0 AAAEMO C[C@@H](CN)NC1=[NH+]CCN1 165800073 344270213 /nfs/dbraw/zinc/27/02/13/344270213.db2.gz FWLCZVUUKPUBGL-YFKPBYRVSA-N 1 1 142.206 -1.118 10 0 AAAEMO C1C[NH+]=C(NC2CNC2)N1 165804549 344270293 /nfs/dbraw/zinc/27/02/93/344270293.db2.gz RZINHSALOOLENV-UHFFFAOYSA-N 1 1 140.190 -1.493 10 0 AAAEMO C[C@@H](N)CNC1=[NH+]CCN1 165799939 344270343 /nfs/dbraw/zinc/27/03/43/344270343.db2.gz FUZZVILYBVGVEU-RXMQYKEDSA-N 1 1 142.206 -1.118 10 0 AAAEMO C[C@H](N)CNC1=[NH+]CCN1 165799834 344270386 /nfs/dbraw/zinc/27/03/86/344270386.db2.gz FUZZVILYBVGVEU-YFKPBYRVSA-N 1 1 142.206 -1.118 10 0 AAAEMO CN(C1=[NH+]CCN1)C1CNC1 166105026 344274812 /nfs/dbraw/zinc/27/48/12/344274812.db2.gz PDBKBYUNDIXSIP-UHFFFAOYSA-N 1 1 154.217 -1.151 10 0 AAAEMO Nc1ncnc2[nH]c([C@H](O)C[NH3+])nc12 167323068 344302420 /nfs/dbraw/zinc/30/24/20/344302420.db2.gz WSKYJEFZWJHVQG-GSVOUGTGSA-N 1 1 194.198 -1.073 10 0 AAAEMO Nc1ncnc2[nH]c([C@@H](O)C[NH3+])nc12 167323175 344302635 /nfs/dbraw/zinc/30/26/35/344302635.db2.gz WSKYJEFZWJHVQG-VKHMYHEASA-N 1 1 194.198 -1.073 10 0 AAAEMO NS(=O)(=O)N1CCOC[C@@H]1[NH3+] 167499644 344306980 /nfs/dbraw/zinc/30/69/80/344306980.db2.gz WZQZGALGWKMFPF-SCSAIBSYSA-N 1 1 181.217 -2.193 10 0 AAAEMO NS(=O)(=O)N1CCOC[C@H]1[NH3+] 167499755 344307040 /nfs/dbraw/zinc/30/70/40/344307040.db2.gz WZQZGALGWKMFPF-BYPYZUCNSA-N 1 1 181.217 -2.193 10 0 AAAEMO CN(C)CC(=O)N1CC([NH3+])C1 167960849 344317408 /nfs/dbraw/zinc/31/74/08/344317408.db2.gz MOYOHERQTPQUSX-UHFFFAOYSA-N 1 1 157.217 -1.283 10 0 AAAEMO C[C@@H]1OCC[NH2+][C@@H]1C(N)=O 168865145 344338558 /nfs/dbraw/zinc/33/85/58/344338558.db2.gz LIJIQRSTNJHFNS-WHFBIAKZSA-N 1 1 144.174 -1.151 10 0 AAAEMO C[C@@H]1OCC[NH2+][C@H]1C(N)=O 168865278 344338574 /nfs/dbraw/zinc/33/85/74/344338574.db2.gz LIJIQRSTNJHFNS-CRCLSJGQSA-N 1 1 144.174 -1.151 10 0 AAAEMO C[C@H]1OCC[NH2+][C@H]1C(N)=O 168865367 344338741 /nfs/dbraw/zinc/33/87/41/344338741.db2.gz LIJIQRSTNJHFNS-RFZPGFLSSA-N 1 1 144.174 -1.151 10 0 AAAEMO CCN(N)c1nc(=O)[nH][n-]1 208106382 344376360 /nfs/dbraw/zinc/37/63/60/344376360.db2.gz OIUYVZBIIGPKQF-UHFFFAOYSA-N 1 1 143.150 -1.202 10 0 AAAEMO C[C@@H]1CN(C)CCN1C[C@H]([NH3+])CO 215072089 344385227 /nfs/dbraw/zinc/38/52/27/344385227.db2.gz XMJZDHDJBHMCOW-BDAKNGLRSA-N 1 1 187.287 -1.058 10 0 AAAEMO C[NH+]1CCN(NCC(N)=O)CC1 215070957 344385343 /nfs/dbraw/zinc/38/53/43/344385343.db2.gz ZPKYZOKLEKLAQY-UHFFFAOYSA-N 1 1 172.232 -1.776 10 0 AAAEMO C[C@@H](NN1CC[NH+](C)CC1)C(N)=O 215076686 344385505 /nfs/dbraw/zinc/38/55/05/344385505.db2.gz PRDOOAGGZBMIIJ-SSDOTTSWSA-N 1 1 186.259 -1.388 10 0 AAAEMO CNC(=O)CNN1CC[NH+](C)CC1 215109835 344385722 /nfs/dbraw/zinc/38/57/22/344385722.db2.gz KCXPKUYGJOUFRO-UHFFFAOYSA-N 1 1 186.259 -1.516 10 0 AAAEMO C[NH+]1CCN(Nc2nnc(N)[nH]2)CC1 215151899 344386302 /nfs/dbraw/zinc/38/63/02/344386302.db2.gz RCSFIJHYGHYBOR-UHFFFAOYSA-N 1 1 197.246 -1.039 10 0 AAAEMO C[NH+]1CCN(n2nnnc2N)CC1 215139030 344386350 /nfs/dbraw/zinc/38/63/50/344386350.db2.gz SYLBEEWVPZJQNB-UHFFFAOYSA-N 1 1 183.219 -1.861 10 0 AAAEMO NC(=O)[C@@H]([NH3+])CN1CCC1 215303881 344388438 /nfs/dbraw/zinc/38/84/38/344388438.db2.gz UGNMCJXYPTZUGP-YFKPBYRVSA-N 1 1 143.190 -1.495 10 0 AAAEMO C[N@H+]1CC[C@@H](NC2=NC(=O)C(=O)N2)C1 215801485 344392538 /nfs/dbraw/zinc/39/25/38/344392538.db2.gz RBQCGZDQRNVXMV-RXMQYKEDSA-N 1 1 196.210 -1.708 10 0 AAAEMO C[N@H+]1CC[C@H](NC2=NC(=O)C(=O)N2)C1 215801441 344392889 /nfs/dbraw/zinc/39/28/89/344392889.db2.gz RBQCGZDQRNVXMV-YFKPBYRVSA-N 1 1 196.210 -1.708 10 0 AAAEMO C[NH+](C)CCNC1=NC(=O)C(=O)N1 215827382 344393268 /nfs/dbraw/zinc/39/32/68/344393268.db2.gz UZIKHZLNSUPCKK-UHFFFAOYSA-N 1 1 184.199 -1.850 10 0 AAAEMO C[N@H+]1CC[C@@H](N2C(=O)CNCC2=O)C1 216332217 344396703 /nfs/dbraw/zinc/39/67/03/344396703.db2.gz QIVIYKHJNQNLHV-SSDOTTSWSA-N 1 1 197.238 -1.351 10 0 AAAEMO C[N@H+]1CC[C@H](N2C(=O)CNCC2=O)C1 216332172 344396780 /nfs/dbraw/zinc/39/67/80/344396780.db2.gz QIVIYKHJNQNLHV-ZETCQYMHSA-N 1 1 197.238 -1.351 10 0 AAAEMO C[C@@H]1CN(C[C@@H]([NH3+])CO)CCN1C 222884663 344454905 /nfs/dbraw/zinc/45/49/05/344454905.db2.gz YWSYZKDGZWOOFM-RKDXNWHRSA-N 1 1 187.287 -1.058 10 0 AAAEMO C[C@H]1CN(C[C@@H]([NH3+])CO)CCN1C 222884718 344454959 /nfs/dbraw/zinc/45/49/59/344454959.db2.gz YWSYZKDGZWOOFM-DTWKUNHWSA-N 1 1 187.287 -1.058 10 0 AAAEMO O=C([C@@H]1CC[NH2+]1)N1CCNCC1 224069534 344465973 /nfs/dbraw/zinc/46/59/73/344465973.db2.gz NNSTVKSLEUHZOD-ZETCQYMHSA-N 1 1 169.228 -1.220 10 0 AAAEMO O[C@@H]1C[NH+](Cc2cn[nH]c2)C[C@H]1O 224682675 344471748 /nfs/dbraw/zinc/47/17/48/344471748.db2.gz JSBLBEAWZWFXRK-HTQZYQBOSA-N 1 1 183.211 -1.053 10 0 AAAEMO NC(=O)[C@@H]1CC[N@@H+](CCO)C1 224659590 344471827 /nfs/dbraw/zinc/47/18/27/344471827.db2.gz BTLNHVPCDCBWQO-ZCFIWIBFSA-N 1 1 158.201 -1.214 10 0 AAAEMO NC(=O)[C@H]1CC[N@@H+](CCO)C1 224659642 344472000 /nfs/dbraw/zinc/47/20/00/344472000.db2.gz BTLNHVPCDCBWQO-LURJTMIESA-N 1 1 158.201 -1.214 10 0 AAAEMO NS(=O)(=O)CC[NH+]1CCC1 225273869 344479024 /nfs/dbraw/zinc/47/90/24/344479024.db2.gz CDBCZCXQANQBGI-UHFFFAOYSA-N 1 1 164.230 -1.019 10 0 AAAEMO CN1CCN(C)[C@@H](CNC(N)=[NH2+])C1 225363512 344480640 /nfs/dbraw/zinc/48/06/40/344480640.db2.gz XKPCRFUTUNFPSV-ZETCQYMHSA-N 1 1 185.275 -1.285 10 0 AAAEMO CN1CC[N@@H+](C)C[C@@H]1CNC=O 226241307 344496196 /nfs/dbraw/zinc/49/61/96/344496196.db2.gz JCQQBSNZBDTLBA-QMMMGPOBSA-N 1 1 171.244 -1.022 10 0 AAAEMO OC[C@H](O)CN1C[C@@H]2C[NH2+]C[C@@H]2C1 227147385 344523498 /nfs/dbraw/zinc/52/34/98/344523498.db2.gz SNMNZAWWQVMYPQ-HRDYMLBCSA-N 1 1 186.255 -1.509 10 0 AAAEMO OC[C@H](O)CN1C[C@H]2C[NH2+]C[C@@H]2C1 227147400 344523891 /nfs/dbraw/zinc/52/38/91/344523891.db2.gz SNMNZAWWQVMYPQ-IWSPIJDZSA-N 1 1 186.255 -1.509 10 0 AAAEMO NC(=O)c1noc([C@@H]2C[C@H](O)C[NH2+]2)n1 227225074 344525577 /nfs/dbraw/zinc/52/55/77/344525577.db2.gz BUKKKTOCHFINPX-IMJSIDKUSA-N 1 1 198.182 -1.436 10 0 AAAEMO NC(=O)c1noc([C@@H]2C[C@@H](O)C[NH2+]2)n1 227225054 344525875 /nfs/dbraw/zinc/52/58/75/344525875.db2.gz BUKKKTOCHFINPX-DMTCNVIQSA-N 1 1 198.182 -1.436 10 0 AAAEMO NC(=O)c1noc([C@H]2C[C@H](O)C[NH2+]2)n1 227225083 344525899 /nfs/dbraw/zinc/52/58/99/344525899.db2.gz BUKKKTOCHFINPX-IUYQGCFVSA-N 1 1 198.182 -1.436 10 0 AAAEMO NC(=O)c1noc([C@H]2C[C@@H](O)C[NH2+]2)n1 227225065 344525926 /nfs/dbraw/zinc/52/59/26/344525926.db2.gz BUKKKTOCHFINPX-QWWZWVQMSA-N 1 1 198.182 -1.436 10 0 AAAEMO O=C([C@H]1CSC[NH2+]1)N1CC(O)C1 227269752 344526572 /nfs/dbraw/zinc/52/65/72/344526572.db2.gz NQDCRQGLHRCFBX-ZCFIWIBFSA-N 1 1 188.252 -1.148 10 0 AAAEMO O=C([C@@H]1CSC[NH2+]1)N1CC(O)C1 227269747 344526800 /nfs/dbraw/zinc/52/68/00/344526800.db2.gz NQDCRQGLHRCFBX-LURJTMIESA-N 1 1 188.252 -1.148 10 0 AAAEMO O=C([C@@H]1COCC[NH2+]1)N1CC(O)C1 227273890 344527196 /nfs/dbraw/zinc/52/71/96/344527196.db2.gz ZVBAIQZAYZPBJM-ZETCQYMHSA-N 1 1 186.211 -1.822 10 0 AAAEMO O=C([C@H]1COCC[NH2+]1)N1CC(O)C1 227273896 344527353 /nfs/dbraw/zinc/52/73/53/344527353.db2.gz ZVBAIQZAYZPBJM-SSDOTTSWSA-N 1 1 186.211 -1.822 10 0 AAAEMO C[NH+](C)CCN1C[C@@H](N)C1=O 227618706 344537491 /nfs/dbraw/zinc/53/74/91/344537491.db2.gz CPSGETFFNWZGMK-ZCFIWIBFSA-N 1 1 157.217 -1.283 10 0 AAAEMO C[NH+](C)CCN1C[C@H](N)C1=O 227618708 344537713 /nfs/dbraw/zinc/53/77/13/344537713.db2.gz CPSGETFFNWZGMK-LURJTMIESA-N 1 1 157.217 -1.283 10 0 AAAEMO CS(=O)(=O)CCN1C[C@H]([NH3+])C1=O 227620683 344538386 /nfs/dbraw/zinc/53/83/86/344538386.db2.gz ZNGBFERYZAJGFL-YFKPBYRVSA-N 1 1 192.240 -1.800 10 0 AAAEMO CS(=O)(=O)CCN1C[C@@H]([NH3+])C1=O 227620680 344538556 /nfs/dbraw/zinc/53/85/56/344538556.db2.gz ZNGBFERYZAJGFL-RXMQYKEDSA-N 1 1 192.240 -1.800 10 0 AAAEMO C[N@@H+]1CC[C@@H](N2C[C@@H](N)C2=O)C1 227622567 344539032 /nfs/dbraw/zinc/53/90/32/344539032.db2.gz WYEJZKPYYJSOCK-RNFRBKRXSA-N 1 1 169.228 -1.140 10 0 AAAEMO C[N@H+]1CC[C@@H](N2C[C@@H](N)C2=O)C1 227622567 344539034 /nfs/dbraw/zinc/53/90/34/344539034.db2.gz WYEJZKPYYJSOCK-RNFRBKRXSA-N 1 1 169.228 -1.140 10 0 AAAEMO C[N@@H+]1CC[C@H](N2C[C@@H](N)C2=O)C1 227622573 344539391 /nfs/dbraw/zinc/53/93/91/344539391.db2.gz WYEJZKPYYJSOCK-NKWVEPMBSA-N 1 1 169.228 -1.140 10 0 AAAEMO C[N@H+]1CC[C@H](N2C[C@@H](N)C2=O)C1 227622573 344539395 /nfs/dbraw/zinc/53/93/95/344539395.db2.gz WYEJZKPYYJSOCK-NKWVEPMBSA-N 1 1 169.228 -1.140 10 0 AAAEMO [NH3+][C@@H]1CN(N2CCOCC2)C1=O 227628372 344540209 /nfs/dbraw/zinc/54/02/09/344540209.db2.gz YQGKJBYKPXIUEB-ZCFIWIBFSA-N 1 1 171.200 -1.597 10 0 AAAEMO [NH3+][C@H]1CN(N2CCOCC2)C1=O 227628378 344540247 /nfs/dbraw/zinc/54/02/47/344540247.db2.gz YQGKJBYKPXIUEB-LURJTMIESA-N 1 1 171.200 -1.597 10 0 AAAEMO CN1CCN(N2C[C@H]([NH3+])C2=O)CC1 227628339 344540303 /nfs/dbraw/zinc/54/03/03/344540303.db2.gz LWWBRKUIYIDQGN-ZETCQYMHSA-N 1 1 184.243 -1.682 10 0 AAAEMO CN(C)N1C[C@@H]([NH3+])C1=O 227628277 344540319 /nfs/dbraw/zinc/54/03/19/344540319.db2.gz VRAGDEMYMUPPQJ-SCSAIBSYSA-N 1 1 129.163 -1.368 10 0 AAAEMO CN1CCN(N2C[C@@H]([NH3+])C2=O)CC1 227628332 344540414 /nfs/dbraw/zinc/54/04/14/344540414.db2.gz LWWBRKUIYIDQGN-SSDOTTSWSA-N 1 1 184.243 -1.682 10 0 AAAEMO CN(C)N1C[C@H]([NH3+])C1=O 227628282 344540462 /nfs/dbraw/zinc/54/04/62/344540462.db2.gz VRAGDEMYMUPPQJ-BYPYZUCNSA-N 1 1 129.163 -1.368 10 0 AAAEMO CN1CCN(C)[C@@H](CNC2C[NH2+]C2)C1 227651691 344542230 /nfs/dbraw/zinc/54/22/30/344542230.db2.gz XROFMYORNQRKRS-JTQLQIEISA-N 1 1 198.314 -1.206 10 0 AAAEMO NC(=O)[C@H](N)CN1CCC[C@@H]([NH3+])C1 228186487 344558233 /nfs/dbraw/zinc/55/82/33/344558233.db2.gz XXTZXBVWLWSLSV-RNFRBKRXSA-N 1 1 186.259 -1.778 10 0 AAAEMO NC(=O)[C@H](N)C[N@H+]1CCC[C@@H](O)C1 228168314 344558536 /nfs/dbraw/zinc/55/85/36/344558536.db2.gz SQKREMSEHKRNAM-RNFRBKRXSA-N 1 1 187.243 -1.744 10 0 AAAEMO NC(=O)[C@@H](O)CNc1[nH+]cccc1N 228523388 344562984 /nfs/dbraw/zinc/56/29/84/344562984.db2.gz MXMMMEVOHHBWQL-LURJTMIESA-N 1 1 196.210 -1.078 10 0 AAAEMO NC(=O)[C@@H](O)CNc1ccc(N)c[nH+]1 228524788 344563201 /nfs/dbraw/zinc/56/32/01/344563201.db2.gz YJGPTXJSEYSMKN-LURJTMIESA-N 1 1 196.210 -1.078 10 0 AAAEMO NC(=O)[C@H](O)CNc1[nH+]cccc1N 228523391 344563280 /nfs/dbraw/zinc/56/32/80/344563280.db2.gz MXMMMEVOHHBWQL-ZCFIWIBFSA-N 1 1 196.210 -1.078 10 0 AAAEMO NC(=O)[C@H](O)CNc1ccc(N)c[nH+]1 228524794 344563362 /nfs/dbraw/zinc/56/33/62/344563362.db2.gz YJGPTXJSEYSMKN-ZCFIWIBFSA-N 1 1 196.210 -1.078 10 0 AAAEMO C[C@@H]1CC[N@H+]1C[C@@H](O)C(N)=O 228635182 344564669 /nfs/dbraw/zinc/56/46/69/344564669.db2.gz PIBMYVXCEKYDIP-PHDIDXHHSA-N 1 1 158.201 -1.073 10 0 AAAEMO C[C@H]1CC[N@H+]1C[C@@H](O)C(N)=O 228635188 344564794 /nfs/dbraw/zinc/56/47/94/344564794.db2.gz PIBMYVXCEKYDIP-NTSWFWBYSA-N 1 1 158.201 -1.073 10 0 AAAEMO NC(=O)[C@H](O)CNc1nc(N)cc[nH+]1 228687362 344566575 /nfs/dbraw/zinc/56/65/75/344566575.db2.gz UTROKUZPDYGJDO-SCSAIBSYSA-N 1 1 197.198 -1.683 10 0 AAAEMO NC(=O)[C@@H](O)CNc1nc(N)cc[nH+]1 228687348 344566805 /nfs/dbraw/zinc/56/68/05/344566805.db2.gz UTROKUZPDYGJDO-BYPYZUCNSA-N 1 1 197.198 -1.683 10 0 AAAEMO [NH3+]C1CC(N[C@@H]2CNC(=O)C2)C1 228938134 344576582 /nfs/dbraw/zinc/57/65/82/344576582.db2.gz LDLIFWFVARNVPG-AHXFUIDQSA-N 1 1 169.228 -1.046 10 0 AAAEMO [NH3+]C1CC(N[C@H]2CNC(=O)C2)C1 228938146 344576652 /nfs/dbraw/zinc/57/66/52/344576652.db2.gz LDLIFWFVARNVPG-KPGICGJXSA-N 1 1 169.228 -1.046 10 0 AAAEMO CN1C(=O)C[C@H]([N@H+]2CC[C@H](O)C2)C1=O 229913721 344620171 /nfs/dbraw/zinc/62/01/71/344620171.db2.gz WIURMJLGKYVZLG-BQBZGAKWSA-N 1 1 198.222 -1.190 10 0 AAAEMO CN1C(=O)C[C@@H]([N@H+]2CC[C@@H](O)C2)C1=O 229913491 344620247 /nfs/dbraw/zinc/62/02/47/344620247.db2.gz WIURMJLGKYVZLG-RNFRBKRXSA-N 1 1 198.222 -1.190 10 0 AAAEMO CN1C(=O)C[C@@H]([N@H+]2CC[C@H](O)C2)C1=O 229913717 344620251 /nfs/dbraw/zinc/62/02/51/344620251.db2.gz WIURMJLGKYVZLG-NKWVEPMBSA-N 1 1 198.222 -1.190 10 0 AAAEMO CN1C(=O)C[C@H]([N@H+]2CC[C@@H](O)C2)C1=O 229913495 344620398 /nfs/dbraw/zinc/62/03/98/344620398.db2.gz WIURMJLGKYVZLG-RQJHMYQMSA-N 1 1 198.222 -1.190 10 0 AAAEMO C[C@@H]1CN(C)CC[N@H+]1C[C@@H](O)CO 230072117 344625262 /nfs/dbraw/zinc/62/52/62/344625262.db2.gz RIHBZVWDPDKLJV-RKDXNWHRSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@@H]1C[N@H+](C)CCN1C[C@@H](O)CO 230072117 344625264 /nfs/dbraw/zinc/62/52/64/344625264.db2.gz RIHBZVWDPDKLJV-RKDXNWHRSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@H]1CN(C)CC[N@H+]1C[C@@H](O)CO 230072121 344625539 /nfs/dbraw/zinc/62/55/39/344625539.db2.gz RIHBZVWDPDKLJV-DTWKUNHWSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@H]1C[N@H+](C)CCN1C[C@@H](O)CO 230072121 344625541 /nfs/dbraw/zinc/62/55/41/344625541.db2.gz RIHBZVWDPDKLJV-DTWKUNHWSA-N 1 1 188.271 -1.025 10 0 AAAEMO NC(=O)[C@@H]1C[N@@H+](CCO)CCN1 231505091 344654027 /nfs/dbraw/zinc/65/40/27/344654027.db2.gz NMHIUSITWMNJTG-LURJTMIESA-N 1 1 173.216 -2.262 10 0 AAAEMO NC(=O)[C@@H]1CN(CCO)CC[NH2+]1 231505091 344654028 /nfs/dbraw/zinc/65/40/28/344654028.db2.gz NMHIUSITWMNJTG-LURJTMIESA-N 1 1 173.216 -2.262 10 0 AAAEMO NC(=O)[C@H]1C[N@@H+](CCO)CCN1 231505066 344654291 /nfs/dbraw/zinc/65/42/91/344654291.db2.gz NMHIUSITWMNJTG-ZCFIWIBFSA-N 1 1 173.216 -2.262 10 0 AAAEMO NC(=O)[C@H]1CN(CCO)CC[NH2+]1 231505066 344654293 /nfs/dbraw/zinc/65/42/93/344654293.db2.gz NMHIUSITWMNJTG-ZCFIWIBFSA-N 1 1 173.216 -2.262 10 0 AAAEMO CNC(=O)C[NH+]1C[C@@H](O)[C@H](O)C1 234330137 344717270 /nfs/dbraw/zinc/71/72/70/344717270.db2.gz UBLAXIJRPBOYFM-PHDIDXHHSA-N 1 1 174.200 -2.230 10 0 AAAEMO CNC(=O)C[NH+]1C[C@H](O)[C@@H](O)C1 234330300 344717397 /nfs/dbraw/zinc/71/73/97/344717397.db2.gz UBLAXIJRPBOYFM-WDSKDSINSA-N 1 1 174.200 -2.230 10 0 AAAEMO CNC(=O)[C@H](C)[NH+]1C[C@H](O)[C@@H](O)C1 234333572 344718039 /nfs/dbraw/zinc/71/80/39/344718039.db2.gz CXJUWDVMMMTEIJ-ACZMJKKPSA-N 1 1 188.227 -1.842 10 0 AAAEMO C[C@H](C(N)=O)[NH+]1C[C@H](O)[C@@H](O)C1 235199974 344735497 /nfs/dbraw/zinc/73/54/97/344735497.db2.gz YJSUSVMJJRLSJF-SRQIZXRXSA-N 1 1 174.200 -2.102 10 0 AAAEMO C[C@H](C(N)=S)[N@H+]1C[C@H](O)[C@H](O)C1 235201674 344735696 /nfs/dbraw/zinc/73/56/96/344735696.db2.gz IQHCZJOEXDKKGO-PBXRRBTRSA-N 1 1 190.268 -1.302 10 0 AAAEMO C[C@@]1(O)CC[N@@H+](C[C@@H](N)C(N)=O)C1 235418165 344749048 /nfs/dbraw/zinc/74/90/48/344749048.db2.gz DPQRUZOYFFHAIP-HTRCEHHLSA-N 1 1 187.243 -1.744 10 0 AAAEMO C[C@@H]1CN(C)CCN1C[C@@H]([NH3+])CO 235481075 344751745 /nfs/dbraw/zinc/75/17/45/344751745.db2.gz XMJZDHDJBHMCOW-RKDXNWHRSA-N 1 1 187.287 -1.058 10 0 AAAEMO C[C@@H]1CN(C)CCN1C[C@@H](O)C[NH3+] 235481807 344751795 /nfs/dbraw/zinc/75/17/95/344751795.db2.gz SLCJPTMFBCPYMG-BDAKNGLRSA-N 1 1 187.287 -1.058 10 0 AAAEMO C[C@H]1CN(C)CCN1C[C@@H]([NH3+])CO 235588238 344757812 /nfs/dbraw/zinc/75/78/12/344757812.db2.gz XMJZDHDJBHMCOW-DTWKUNHWSA-N 1 1 187.287 -1.058 10 0 AAAEMO C[C@H]1CN(C)CCN1C[C@@H](O)C[NH3+] 235589527 344757861 /nfs/dbraw/zinc/75/78/61/344757861.db2.gz SLCJPTMFBCPYMG-IUCAKERBSA-N 1 1 187.287 -1.058 10 0 AAAEMO C[C@]1(O)CC[N@@H+](C[C@@H](N)C(N)=O)C1 235714613 344764436 /nfs/dbraw/zinc/76/44/36/344764436.db2.gz DPQRUZOYFFHAIP-SVRRBLITSA-N 1 1 187.243 -1.744 10 0 AAAEMO Cc1cnn(C[C@@H]([NH3+])C(N)=O)c(=O)c1 235806790 344767461 /nfs/dbraw/zinc/76/74/61/344767461.db2.gz JCPMYBUYZMWBQC-ZCFIWIBFSA-N 1 1 196.210 -1.636 10 0 AAAEMO Cc1cnn(C[C@H]([NH3+])C(N)=O)c(=O)c1 235807213 344767483 /nfs/dbraw/zinc/76/74/83/344767483.db2.gz JCPMYBUYZMWBQC-LURJTMIESA-N 1 1 196.210 -1.636 10 0 AAAEMO Cn1nnc(CN2CC[NH2+]CC2=O)n1 236092875 344773188 /nfs/dbraw/zinc/77/31/88/344773188.db2.gz PTRMAXUBHDQDIV-UHFFFAOYSA-N 1 1 196.214 -1.858 10 0 AAAEMO [NH3+]C1CC(N2C[C@H](O)[C@@H](O)C2)C1 236161540 344775918 /nfs/dbraw/zinc/77/59/18/344775918.db2.gz GPLMSECKFXWFAA-GHNGIAPOSA-N 1 1 172.228 -1.487 10 0 AAAEMO [NH3+]C1CC([N@H+]2C[C@H](O)[C@H](O)C2)C1 236161631 344775970 /nfs/dbraw/zinc/77/59/70/344775970.db2.gz GPLMSECKFXWFAA-HYNHDVCUSA-N 1 1 172.228 -1.487 10 0 AAAEMO [NH3+]C1CC(N2C[C@H](O)[C@H](O)C2)C1 236161631 344775972 /nfs/dbraw/zinc/77/59/72/344775972.db2.gz GPLMSECKFXWFAA-HYNHDVCUSA-N 1 1 172.228 -1.487 10 0 AAAEMO [NH3+]C1CC(N2C[C@@H](O)[C@H](O)C2)C1 236161449 344776009 /nfs/dbraw/zinc/77/60/09/344776009.db2.gz GPLMSECKFXWFAA-DWYQZRHDSA-N 1 1 172.228 -1.487 10 0 AAAEMO NCC[N@@H+]1CC[C@H](C(N)=O)C1 236214118 344777732 /nfs/dbraw/zinc/77/77/32/344777732.db2.gz QDJLALDVSSGOKY-LURJTMIESA-N 1 1 157.217 -1.248 10 0 AAAEMO NCC[N@H+]1CC[C@H](C(N)=O)C1 236214118 344777733 /nfs/dbraw/zinc/77/77/33/344777733.db2.gz QDJLALDVSSGOKY-LURJTMIESA-N 1 1 157.217 -1.248 10 0 AAAEMO NC(=O)C[NH+]1C[C@H](O)[C@@H](O)C1 236256101 344778890 /nfs/dbraw/zinc/77/88/90/344778890.db2.gz VTUWRFGLVLROBW-WHFBIAKZSA-N 1 1 160.173 -2.491 10 0 AAAEMO NC(=O)C[NH+]1C[C@@H](O)[C@H](O)C1 236255937 344778848 /nfs/dbraw/zinc/77/88/48/344778848.db2.gz VTUWRFGLVLROBW-RFZPGFLSSA-N 1 1 160.173 -2.491 10 0 AAAEMO NC(=O)[C@@H](N)C[N@H+]1C[C@H](O)[C@H](O)C1 236287051 344779930 /nfs/dbraw/zinc/77/99/30/344779930.db2.gz JGUAFWIZUAVJAD-HCWXCVPCSA-N 1 1 189.215 -3.164 10 0 AAAEMO NC(=O)[C@@H]([NH3+])CN1C[C@H](O)[C@H](O)C1 236287051 344779932 /nfs/dbraw/zinc/77/99/32/344779932.db2.gz JGUAFWIZUAVJAD-HCWXCVPCSA-N 1 1 189.215 -3.164 10 0 AAAEMO NC(=O)[C@@H]([NH3+])CNO 236293466 344779949 /nfs/dbraw/zinc/77/99/49/344779949.db2.gz RICJCWBYYJMKCE-REOHCLBHSA-N 1 1 119.124 -2.222 10 0 AAAEMO NC(=O)[C@H]([NH3+])CNO 236310801 344780671 /nfs/dbraw/zinc/78/06/71/344780671.db2.gz RICJCWBYYJMKCE-UWTATZPHSA-N 1 1 119.124 -2.222 10 0 AAAEMO NC(=O)[C@H]([NH3+])CN1C[C@H](O)[C@@H](O)C1 236322125 344781460 /nfs/dbraw/zinc/78/14/60/344781460.db2.gz JGUAFWIZUAVJAD-SRQIZXRXSA-N 1 1 189.215 -3.164 10 0 AAAEMO NC(=O)[C@H](N)C[N@H+]1C[C@H](O)[C@H](O)C1 236322146 344781470 /nfs/dbraw/zinc/78/14/70/344781470.db2.gz JGUAFWIZUAVJAD-PBXRRBTRSA-N 1 1 189.215 -3.164 10 0 AAAEMO NC(=O)[C@H]([NH3+])CN1C[C@H](O)[C@H](O)C1 236322146 344781472 /nfs/dbraw/zinc/78/14/72/344781472.db2.gz JGUAFWIZUAVJAD-PBXRRBTRSA-N 1 1 189.215 -3.164 10 0 AAAEMO O[C@@]1(c2nnc[nH]2)CC[NH2+]C1 238666457 344817803 /nfs/dbraw/zinc/81/78/03/344817803.db2.gz YOCUDUXRKBIKLA-LURJTMIESA-N 1 1 154.173 -1.014 10 0 AAAEMO O[C@]1(c2nnc[nH]2)CC[NH2+]C1 238705735 344820566 /nfs/dbraw/zinc/82/05/66/344820566.db2.gz YOCUDUXRKBIKLA-ZCFIWIBFSA-N 1 1 154.173 -1.014 10 0 AAAEMO C[N@@H+]1C[C@@H](CO)[C@@H](O)C1 250605209 344836970 /nfs/dbraw/zinc/83/69/70/344836970.db2.gz LBLAGNPGAWEWSR-WDSKDSINSA-N 1 1 131.175 -1.099 10 0 AAAEMO OC[C@H](O)CN1C[C@@H]2C[NH2+]C[C@H]2C1 250667810 344839330 /nfs/dbraw/zinc/83/93/30/344839330.db2.gz SNMNZAWWQVMYPQ-XHNCKOQMSA-N 1 1 186.255 -1.509 10 0 AAAEMO NC(=O)[C@H](N)C[N@H+]1CCC[C@H](O)C1 251424627 344853753 /nfs/dbraw/zinc/85/37/53/344853753.db2.gz SQKREMSEHKRNAM-NKWVEPMBSA-N 1 1 187.243 -1.744 10 0 AAAEMO NC(=O)[C@H](N)CN1CCC[C@H]([NH3+])C1 251536592 344856635 /nfs/dbraw/zinc/85/66/35/344856635.db2.gz XXTZXBVWLWSLSV-NKWVEPMBSA-N 1 1 186.259 -1.778 10 0 AAAEMO C[N@@H+]1CC[C@@H](N2C[C@H](N)C2=O)C1 252793296 344914038 /nfs/dbraw/zinc/91/40/38/344914038.db2.gz WYEJZKPYYJSOCK-RQJHMYQMSA-N 1 1 169.228 -1.140 10 0 AAAEMO C[N@H+]1CC[C@@H](N2C[C@H](N)C2=O)C1 252793296 344914040 /nfs/dbraw/zinc/91/40/40/344914040.db2.gz WYEJZKPYYJSOCK-RQJHMYQMSA-N 1 1 169.228 -1.140 10 0 AAAEMO C[C@H](CO)[N@@H+](C)[C@H]1CC(=O)NC1=O 252814444 344915117 /nfs/dbraw/zinc/91/51/17/344915117.db2.gz SZELETNYYGUMMT-RITPCOANSA-N 1 1 186.211 -1.286 10 0 AAAEMO C[C@@H](CO)[N@@H+](C)[C@H]1CC(=O)NC1=O 252814445 344915189 /nfs/dbraw/zinc/91/51/89/344915189.db2.gz SZELETNYYGUMMT-WDSKDSINSA-N 1 1 186.211 -1.286 10 0 AAAEMO C[C@H](O)CN1CCNC[C@H]1C[NH3+] 252844177 344915969 /nfs/dbraw/zinc/91/59/69/344915969.db2.gz DKZMTSBMGXTKOL-JGVFFNPUSA-N 1 1 173.260 -1.400 10 0 AAAEMO C[C@@H](O)CN1CCNC[C@H]1C[NH3+] 252844176 344916131 /nfs/dbraw/zinc/91/61/31/344916131.db2.gz DKZMTSBMGXTKOL-HTQZYQBOSA-N 1 1 173.260 -1.400 10 0 AAAEMO C[C@]1(O)CC[N@@H+](C[C@H](N)C(N)=O)C1 300027955 344963465 /nfs/dbraw/zinc/96/34/65/344963465.db2.gz DPQRUZOYFFHAIP-XPUUQOCRSA-N 1 1 187.243 -1.744 10 0 AAAEMO C[C@@]1(O)CC[N@@H+](C[C@H](N)C(N)=O)C1 300027954 344963680 /nfs/dbraw/zinc/96/36/80/344963680.db2.gz DPQRUZOYFFHAIP-POYBYMJQSA-N 1 1 187.243 -1.744 10 0 AAAEMO CNC(=O)[C@H](C)[NH+]1C[C@@H](O)[C@H](O)C1 300058529 344968811 /nfs/dbraw/zinc/96/88/11/344968811.db2.gz CXJUWDVMMMTEIJ-RRKCRQDMSA-N 1 1 188.227 -1.842 10 0 AAAEMO C[C@H](C(N)=O)[NH+]1C[C@@H](O)[C@H](O)C1 300060230 344969268 /nfs/dbraw/zinc/96/92/68/344969268.db2.gz YJSUSVMJJRLSJF-HSUXUTPPSA-N 1 1 174.200 -2.102 10 0 AAAEMO C[C@H]1CN(C)CC[N@H+]1C[C@H](O)CO 300356894 344976061 /nfs/dbraw/zinc/97/60/61/344976061.db2.gz RIHBZVWDPDKLJV-IUCAKERBSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@H]1C[N@H+](C)CCN1C[C@H](O)CO 300356894 344976065 /nfs/dbraw/zinc/97/60/65/344976065.db2.gz RIHBZVWDPDKLJV-IUCAKERBSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@H]1C[N@@H+](C)CCN1C[C@H](O)CO 300356894 344976066 /nfs/dbraw/zinc/97/60/66/344976066.db2.gz RIHBZVWDPDKLJV-IUCAKERBSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@H]1CN(C)CCN1C[C@H](O)C[NH3+] 300356982 344976299 /nfs/dbraw/zinc/97/62/99/344976299.db2.gz SLCJPTMFBCPYMG-DTWKUNHWSA-N 1 1 187.287 -1.058 10 0 AAAEMO C[C@@H]1CN(C)CCN1C[C@H](O)C[NH3+] 300356983 344976385 /nfs/dbraw/zinc/97/63/85/344976385.db2.gz SLCJPTMFBCPYMG-RKDXNWHRSA-N 1 1 187.287 -1.058 10 0 AAAEMO C[C@@H]1CN(C)CC[N@H+]1C[C@H](O)CO 300356893 344976521 /nfs/dbraw/zinc/97/65/21/344976521.db2.gz RIHBZVWDPDKLJV-BDAKNGLRSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@@H]1C[N@H+](C)CCN1C[C@H](O)CO 300356893 344976524 /nfs/dbraw/zinc/97/65/24/344976524.db2.gz RIHBZVWDPDKLJV-BDAKNGLRSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@@H]1C[N@@H+](C)CCN1C[C@H](O)CO 300356893 344976526 /nfs/dbraw/zinc/97/65/26/344976526.db2.gz RIHBZVWDPDKLJV-BDAKNGLRSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@H]1CC[N@H+]1C[C@H](O)C(N)=O 300397635 344982030 /nfs/dbraw/zinc/98/20/30/344982030.db2.gz PIBMYVXCEKYDIP-WDSKDSINSA-N 1 1 158.201 -1.073 10 0 AAAEMO C[C@@H]1CC[N@H+]1C[C@H](O)C(N)=O 300397633 344982154 /nfs/dbraw/zinc/98/21/54/344982154.db2.gz PIBMYVXCEKYDIP-RITPCOANSA-N 1 1 158.201 -1.073 10 0 AAAEMO NC(=O)[C@]1([NH3+])CC(=O)N2CCC[C@H]21 300815597 345001074 /nfs/dbraw/zinc/00/10/74/345001074.db2.gz HXBMSBOXYKYSFH-XNCJUZBTSA-N 1 1 183.211 -1.436 10 0 AAAEMO NC(=O)[C@@]1([NH3+])CC(=O)N2CCC[C@H]21 300815602 345001250 /nfs/dbraw/zinc/00/12/50/345001250.db2.gz HXBMSBOXYKYSFH-YLWLKBPMSA-N 1 1 183.211 -1.436 10 0 AAAEMO NC(=O)[C@]1([NH3+])CC(=O)N2CCC[C@@H]21 300815600 345001326 /nfs/dbraw/zinc/00/13/26/345001326.db2.gz HXBMSBOXYKYSFH-XRGYYRRGSA-N 1 1 183.211 -1.436 10 0 AAAEMO NC(=O)[C@@]1([NH3+])CC(=O)N2CCC[C@@H]21 300815595 345001337 /nfs/dbraw/zinc/00/13/37/345001337.db2.gz HXBMSBOXYKYSFH-SVGQVSJJSA-N 1 1 183.211 -1.436 10 0 AAAEMO C[N@@H+](CCCO)CC(=O)NC(N)=O 300841834 345004699 /nfs/dbraw/zinc/00/46/99/345004699.db2.gz QXDKOUFEYAHEAL-UHFFFAOYSA-N 1 1 189.215 -1.505 10 0 AAAEMO Cn1nncc1-n1cnc(C[NH3+])n1 300958080 345018937 /nfs/dbraw/zinc/01/89/37/345018937.db2.gz PCZSVGDENJSBIM-UHFFFAOYSA-N 1 1 179.187 -1.146 10 0 AAAEMO C[C@@]1(O)CC[N@@H+]([C@@H](C[NH3+])C(=O)[O-])C1 301039760 345031631 /nfs/dbraw/zinc/03/16/31/345031631.db2.gz VSQQOTPSOXLQGH-POYBYMJQSA-N 1 1 188.227 -1.145 10 0 AAAEMO C[C@@]1(O)CC[N@H+]([C@@H](C[NH3+])C(=O)[O-])C1 301039760 345031633 /nfs/dbraw/zinc/03/16/33/345031633.db2.gz VSQQOTPSOXLQGH-POYBYMJQSA-N 1 1 188.227 -1.145 10 0 AAAEMO C[C@]1(O)CC[N@@H+]([C@@H](C[NH3+])C(=O)[O-])C1 301039762 345031721 /nfs/dbraw/zinc/03/17/21/345031721.db2.gz VSQQOTPSOXLQGH-XPUUQOCRSA-N 1 1 188.227 -1.145 10 0 AAAEMO C[C@]1(O)CC[N@H+]([C@@H](C[NH3+])C(=O)[O-])C1 301039762 345031724 /nfs/dbraw/zinc/03/17/24/345031724.db2.gz VSQQOTPSOXLQGH-XPUUQOCRSA-N 1 1 188.227 -1.145 10 0 AAAEMO C[C@@]1(O)CC[N@@H+]([C@H](C[NH3+])C(=O)[O-])C1 301039759 345031793 /nfs/dbraw/zinc/03/17/93/345031793.db2.gz VSQQOTPSOXLQGH-HTRCEHHLSA-N 1 1 188.227 -1.145 10 0 AAAEMO C[C@@]1(O)CC[N@H+]([C@H](C[NH3+])C(=O)[O-])C1 301039759 345031796 /nfs/dbraw/zinc/03/17/96/345031796.db2.gz VSQQOTPSOXLQGH-HTRCEHHLSA-N 1 1 188.227 -1.145 10 0 AAAEMO C[C@]1(O)CC[N@@H+]([C@H](C[NH3+])C(=O)[O-])C1 301039761 345031860 /nfs/dbraw/zinc/03/18/60/345031860.db2.gz VSQQOTPSOXLQGH-SVRRBLITSA-N 1 1 188.227 -1.145 10 0 AAAEMO C[C@]1(O)CC[N@H+]([C@H](C[NH3+])C(=O)[O-])C1 301039761 345031863 /nfs/dbraw/zinc/03/18/63/345031863.db2.gz VSQQOTPSOXLQGH-SVRRBLITSA-N 1 1 188.227 -1.145 10 0 AAAEMO C[N@H+]1C[C@@H]2CN(CC(N)=O)C[C@@H]2C1 306150325 345039425 /nfs/dbraw/zinc/03/94/25/345039425.db2.gz FSBNZEDPAAOKFH-OCAPTIKFSA-N 1 1 183.255 -1.035 10 0 AAAEMO C[N@@H+](CCO)[C@@H]1CCC(=O)NC1=O 306150992 345040086 /nfs/dbraw/zinc/04/00/86/345040086.db2.gz CVIIFVBMJLJONA-ZCFIWIBFSA-N 1 1 186.211 -1.284 10 0 AAAEMO C[N@@H+](CCO)[C@H]1CCC(=O)NC1=O 306150989 345040239 /nfs/dbraw/zinc/04/02/39/345040239.db2.gz CVIIFVBMJLJONA-LURJTMIESA-N 1 1 186.211 -1.284 10 0 AAAEMO C[C@@H]1[C@]([NH3+])(C(N)=O)CCS1(=O)=O 306160519 345050992 /nfs/dbraw/zinc/05/09/92/345050992.db2.gz MOMBVILZEMAQGA-XINAWCOVSA-N 1 1 192.240 -1.624 10 0 AAAEMO C[C@H]1[C@@]([NH3+])(C(N)=O)CCS1(=O)=O 306160514 345051143 /nfs/dbraw/zinc/05/11/43/345051143.db2.gz MOMBVILZEMAQGA-UJURSFKZSA-N 1 1 192.240 -1.624 10 0 AAAEMO C[C@@H]1[C@@]([NH3+])(C(N)=O)CCS1(=O)=O 306160503 345051302 /nfs/dbraw/zinc/05/13/02/345051302.db2.gz MOMBVILZEMAQGA-INEUFUBQSA-N 1 1 192.240 -1.624 10 0 AAAEMO C[C@H]1[C@]([NH3+])(C(N)=O)CCS1(=O)=O 306160511 345051321 /nfs/dbraw/zinc/05/13/21/345051321.db2.gz MOMBVILZEMAQGA-NJGYIYPDSA-N 1 1 192.240 -1.624 10 0 AAAEMO CC(=O)C[N@@H+]1CC[C@@](O)(C(N)=O)C1 306167198 345058792 /nfs/dbraw/zinc/05/87/92/345058792.db2.gz XHVKHBDKUFFRLN-QMMMGPOBSA-N 1 1 186.211 -1.503 10 0 AAAEMO CC(=O)C[N@H+]1CC[C@@](O)(C(N)=O)C1 306167198 345058795 /nfs/dbraw/zinc/05/87/95/345058795.db2.gz XHVKHBDKUFFRLN-QMMMGPOBSA-N 1 1 186.211 -1.503 10 0 AAAEMO CC(=O)C[N@@H+]1CC[C@](O)(C(N)=O)C1 306167195 345058922 /nfs/dbraw/zinc/05/89/22/345058922.db2.gz XHVKHBDKUFFRLN-MRVPVSSYSA-N 1 1 186.211 -1.503 10 0 AAAEMO CC(=O)C[N@H+]1CC[C@](O)(C(N)=O)C1 306167195 345058925 /nfs/dbraw/zinc/05/89/25/345058925.db2.gz XHVKHBDKUFFRLN-MRVPVSSYSA-N 1 1 186.211 -1.503 10 0 AAAEMO C[C@H]1OCC[NH2+][C@H]1C(=O)NCCO 306178896 345069998 /nfs/dbraw/zinc/06/99/98/345069998.db2.gz HTIDGXNMDDBJMK-RNFRBKRXSA-N 1 1 188.227 -1.528 10 0 AAAEMO C[C@@H]1OCC[NH2+][C@@H]1C(=O)NCCO 306178786 345070038 /nfs/dbraw/zinc/07/00/38/345070038.db2.gz HTIDGXNMDDBJMK-BQBZGAKWSA-N 1 1 188.227 -1.528 10 0 AAAEMO C[C@H]1OCC[NH2+][C@@H]1C(=O)NCCO 306178897 345070081 /nfs/dbraw/zinc/07/00/81/345070081.db2.gz HTIDGXNMDDBJMK-RQJHMYQMSA-N 1 1 188.227 -1.528 10 0 AAAEMO C[C@@H]1OCC[NH2+][C@H]1C(=O)NCCO 306178787 345070345 /nfs/dbraw/zinc/07/03/45/345070345.db2.gz HTIDGXNMDDBJMK-NKWVEPMBSA-N 1 1 188.227 -1.528 10 0 AAAEMO C[C@H](O)C[N@@H+]1CCNC[C@@H](O)C1 306189656 345079712 /nfs/dbraw/zinc/07/97/12/345079712.db2.gz JAIAWBMEAPXJFJ-JGVFFNPUSA-N 1 1 174.244 -1.367 10 0 AAAEMO C[C@@H](O)C[N@@H+]1CCNC[C@@H](O)C1 306189655 345079802 /nfs/dbraw/zinc/07/98/02/345079802.db2.gz JAIAWBMEAPXJFJ-HTQZYQBOSA-N 1 1 174.244 -1.367 10 0 AAAEMO C[C@H](O)C[N@@H+]1CCNC[C@H](O)C1 306189658 345080024 /nfs/dbraw/zinc/08/00/24/345080024.db2.gz JAIAWBMEAPXJFJ-YUMQZZPRSA-N 1 1 174.244 -1.367 10 0 AAAEMO C[C@H](O)C[N@H+]1CCNC[C@H](O)C1 306189658 345080026 /nfs/dbraw/zinc/08/00/26/345080026.db2.gz JAIAWBMEAPXJFJ-YUMQZZPRSA-N 1 1 174.244 -1.367 10 0 AAAEMO C[C@@H](O)C[N@@H+]1CCNC[C@H](O)C1 306189657 345080206 /nfs/dbraw/zinc/08/02/06/345080206.db2.gz JAIAWBMEAPXJFJ-SFYZADRCSA-N 1 1 174.244 -1.367 10 0 AAAEMO C[C@@H](O)C[N@H+]1CCNC[C@H](O)C1 306189657 345080209 /nfs/dbraw/zinc/08/02/09/345080209.db2.gz JAIAWBMEAPXJFJ-SFYZADRCSA-N 1 1 174.244 -1.367 10 0 AAAEMO CNc1nc(N)nc([C@@H]([NH3+])[C@H](C)O)n1 306190429 345080658 /nfs/dbraw/zinc/08/06/58/345080658.db2.gz LVEMRWIKVMAPJR-IMJSIDKUSA-N 1 1 198.230 -1.124 10 0 AAAEMO CNc1nc(N)nc([C@@H]([NH3+])[C@@H](C)O)n1 306190428 345080778 /nfs/dbraw/zinc/08/07/78/345080778.db2.gz LVEMRWIKVMAPJR-DMTCNVIQSA-N 1 1 198.230 -1.124 10 0 AAAEMO CNc1nc(N)nc([C@H]([NH3+])[C@H](C)O)n1 306190430 345080827 /nfs/dbraw/zinc/08/08/27/345080827.db2.gz LVEMRWIKVMAPJR-IUYQGCFVSA-N 1 1 198.230 -1.124 10 0 AAAEMO CNc1nc(N)nc([C@H]([NH3+])[C@@H](C)O)n1 306190431 345080862 /nfs/dbraw/zinc/08/08/62/345080862.db2.gz LVEMRWIKVMAPJR-QWWZWVQMSA-N 1 1 198.230 -1.124 10 0 AAAEMO O=C(NC1C[NH2+]C1)[C@@H]1CNCCO1 306216941 345108523 /nfs/dbraw/zinc/10/85/23/345108523.db2.gz JLYQVGXVBNTGAE-ZETCQYMHSA-N 1 1 185.227 -1.937 10 0 AAAEMO CN1CC(NC(=O)[C@H]2COCC[NH2+]2)C1 306220196 345112481 /nfs/dbraw/zinc/11/24/81/345112481.db2.gz UIZUVNXQEKDBLE-MRVPVSSYSA-N 1 1 199.254 -1.595 10 0 AAAEMO CN1CC(NC(=O)[C@@H]2COCC[NH2+]2)C1 306220197 345112665 /nfs/dbraw/zinc/11/26/65/345112665.db2.gz UIZUVNXQEKDBLE-QMMMGPOBSA-N 1 1 199.254 -1.595 10 0 AAAEMO CC[N@H+]1CC[C@@H](NS(N)(=O)=O)C1 306229159 345122395 /nfs/dbraw/zinc/12/23/95/345122395.db2.gz HYUDDKQMAAMJJB-ZCFIWIBFSA-N 1 1 193.272 -1.126 10 0 AAAEMO CC[N@H+]1CC[C@H](NS(N)(=O)=O)C1 306229157 345122514 /nfs/dbraw/zinc/12/25/14/345122514.db2.gz HYUDDKQMAAMJJB-LURJTMIESA-N 1 1 193.272 -1.126 10 0 AAAEMO O[C@H]1C[N@@H+](CC2COC2)C[C@H]1O 306234751 345128129 /nfs/dbraw/zinc/12/81/29/345128129.db2.gz NNYAFDDUEKCMRC-OCAPTIKFSA-N 1 1 173.212 -1.330 10 0 AAAEMO COC[C@](C)([NH3+])c1nc(N)nc(N)n1 306245005 345136358 /nfs/dbraw/zinc/13/63/58/345136358.db2.gz UQFFZKZLHNKYST-ZETCQYMHSA-N 1 1 198.230 -1.144 10 0 AAAEMO COC[C@@](C)([NH3+])c1nc(N)nc(N)n1 306244998 345136776 /nfs/dbraw/zinc/13/67/76/345136776.db2.gz UQFFZKZLHNKYST-SSDOTTSWSA-N 1 1 198.230 -1.144 10 0 AAAEMO CNC(=O)C[N@H+]1C[C@H](O)C[C@H]1CO 306247084 345138838 /nfs/dbraw/zinc/13/88/38/345138838.db2.gz VUYVHBHUFARLDO-NKWVEPMBSA-N 1 1 188.227 -1.840 10 0 AAAEMO C1CO[C@@H](C2=[NH+]CCN2)CN1 306254731 345146425 /nfs/dbraw/zinc/14/64/25/345146425.db2.gz LYDMWXYZYPZWFT-ZCFIWIBFSA-N 1 1 155.201 -1.024 10 0 AAAEMO C1CO[C@H](C2=[NH+]CCN2)CN1 306254730 345146570 /nfs/dbraw/zinc/14/65/70/345146570.db2.gz LYDMWXYZYPZWFT-LURJTMIESA-N 1 1 155.201 -1.024 10 0 AAAEMO O[C@H]1C[N@@H+](CCC2(O)CC2)C[C@H]1O 306258112 345148884 /nfs/dbraw/zinc/14/88/84/345148884.db2.gz RKKSYMQXMLYJGJ-OCAPTIKFSA-N 1 1 187.239 -1.061 10 0 AAAEMO C[NH+](C)CC(=O)N1C[C@@H](O)CO1 306263269 345153718 /nfs/dbraw/zinc/15/37/18/345153718.db2.gz YGCXMAZPWJVSFV-ZCFIWIBFSA-N 1 1 174.200 -1.317 10 0 AAAEMO C[C@@H]1C[N@@H+](C)C[C@@H]1NS(N)(=O)=O 306280230 345165514 /nfs/dbraw/zinc/16/55/14/345165514.db2.gz HZSHUUIVKQPFKN-RITPCOANSA-N 1 1 193.272 -1.270 10 0 AAAEMO C[C@H]1C[N@@H+](C)C[C@H]1NS(N)(=O)=O 306280225 345165548 /nfs/dbraw/zinc/16/55/48/345165548.db2.gz HZSHUUIVKQPFKN-NTSWFWBYSA-N 1 1 193.272 -1.270 10 0 AAAEMO [NH3+]C1CC(N2C[C@@H](CO)[C@@H](O)C2)C1 306282637 345167380 /nfs/dbraw/zinc/16/73/80/345167380.db2.gz ZTCWFKRGFNWRBS-KRTGUUSXSA-N 1 1 186.255 -1.239 10 0 AAAEMO [NH3+]C1CC(N2C[C@H](O)[C@@H](CO)C2)C1 306282634 345167456 /nfs/dbraw/zinc/16/74/56/345167456.db2.gz ZTCWFKRGFNWRBS-KHONBHQKSA-N 1 1 186.255 -1.239 10 0 AAAEMO [NH3+]C1CC(N2C[C@@H](O)[C@H](CO)C2)C1 306282632 345167463 /nfs/dbraw/zinc/16/74/63/345167463.db2.gz ZTCWFKRGFNWRBS-DFAZKQQPSA-N 1 1 186.255 -1.239 10 0 AAAEMO [NH3+]C1CC(N2C[C@@H](O)[C@@H](CO)C2)C1 306282639 345167553 /nfs/dbraw/zinc/16/75/53/345167553.db2.gz ZTCWFKRGFNWRBS-MDVIFZSFSA-N 1 1 186.255 -1.239 10 0 AAAEMO CC[N@H+]1CC[C@](O)(C(N)=O)C1 306285763 345169899 /nfs/dbraw/zinc/16/98/99/345169899.db2.gz FOCONGMZVQVWNR-SSDOTTSWSA-N 1 1 158.201 -1.072 10 0 AAAEMO CC[N@H+]1CC[C@@](O)(C(N)=O)C1 306285764 345169974 /nfs/dbraw/zinc/16/99/74/345169974.db2.gz FOCONGMZVQVWNR-ZETCQYMHSA-N 1 1 158.201 -1.072 10 0 AAAEMO C[C@H](O)[C@H]([NH3+])c1nc(N)nc(N)n1 306305917 345185933 /nfs/dbraw/zinc/18/59/33/345185933.db2.gz SKHJPKLJXNXWAC-HRFVKAFMSA-N 1 1 184.203 -1.583 10 0 AAAEMO C[C@@H](O)[C@H]([NH3+])c1nc(N)nc(N)n1 306305916 345186076 /nfs/dbraw/zinc/18/60/76/345186076.db2.gz SKHJPKLJXNXWAC-GBXIJSLDSA-N 1 1 184.203 -1.583 10 0 AAAEMO C[C@@H](O)[C@@H]([NH3+])c1nc(N)nc(N)n1 306305918 345186221 /nfs/dbraw/zinc/18/62/21/345186221.db2.gz SKHJPKLJXNXWAC-PWNYCUMCSA-N 1 1 184.203 -1.583 10 0 AAAEMO C[C@H](O)[C@@H]([NH3+])c1nc(N)nc(N)n1 306305919 345186259 /nfs/dbraw/zinc/18/62/59/345186259.db2.gz SKHJPKLJXNXWAC-STHAYSLISA-N 1 1 184.203 -1.583 10 0 AAAEMO [NH3+][C@@H]1C[C@H]1NC(=O)[C@@H]1CNCCO1 306323504 345201502 /nfs/dbraw/zinc/20/15/02/345201502.db2.gz VIPIONSISVIUOB-QYNIQEEDSA-N 1 1 185.227 -1.809 10 0 AAAEMO [NH3+][C@H]1C[C@@H]1NC(=O)[C@@H]1CNCCO1 306323495 345201515 /nfs/dbraw/zinc/20/15/15/345201515.db2.gz VIPIONSISVIUOB-ACZMJKKPSA-N 1 1 185.227 -1.809 10 0 AAAEMO [NH3+][C@H]1C[C@H]1NC(=O)[C@@H]1CNCCO1 306323522 345201595 /nfs/dbraw/zinc/20/15/95/345201595.db2.gz VIPIONSISVIUOB-XVMARJQXSA-N 1 1 185.227 -1.809 10 0 AAAEMO [NH3+][C@@H]1C[C@@H]1NC(=O)[C@@H]1CNCCO1 306323513 345201739 /nfs/dbraw/zinc/20/17/39/345201739.db2.gz VIPIONSISVIUOB-VQVTYTSYSA-N 1 1 185.227 -1.809 10 0 AAAEMO Cn1nnnc1[C@@]1([NH3+])CCOC1 306327077 345203877 /nfs/dbraw/zinc/20/38/77/345203877.db2.gz WEGJVLCGBZQMDS-ZCFIWIBFSA-N 1 1 169.188 -1.216 10 0 AAAEMO Cn1nnnc1[C@]1([NH3+])CCOC1 306327076 345204433 /nfs/dbraw/zinc/20/44/33/345204433.db2.gz WEGJVLCGBZQMDS-LURJTMIESA-N 1 1 169.188 -1.216 10 0 AAAEMO C[N@H+]1CC[C@@]2(C1)NCC(=O)NC2=O 306334629 345210507 /nfs/dbraw/zinc/21/05/07/345210507.db2.gz RULJPBUXZTVLOY-QMMMGPOBSA-N 1 1 183.211 -1.693 10 0 AAAEMO C[N@H+]1CC[C@]2(C1)NCC(=O)NC2=O 306334627 345210534 /nfs/dbraw/zinc/21/05/34/345210534.db2.gz RULJPBUXZTVLOY-MRVPVSSYSA-N 1 1 183.211 -1.693 10 0 AAAEMO Cn1nc([C@](C)([NH3+])CO)nc1N 306341471 345215819 /nfs/dbraw/zinc/21/58/19/345215819.db2.gz CUUXOOHCZXLOIO-ZCFIWIBFSA-N 1 1 171.204 -1.437 10 0 AAAEMO Cn1nc([C@@](C)([NH3+])CO)nc1N 306341470 345216019 /nfs/dbraw/zinc/21/60/19/345216019.db2.gz CUUXOOHCZXLOIO-LURJTMIESA-N 1 1 171.204 -1.437 10 0 AAAEMO C[NH+]1[C@@H](CO)COC[C@@H]1CO 306353111 345225516 /nfs/dbraw/zinc/22/55/16/345225516.db2.gz AZALFNJISSYDRS-BQBZGAKWSA-N 1 1 161.201 -1.330 10 0 AAAEMO C[C@]([NH3+])(CO)c1nnc(N)n1N 306356968 345228256 /nfs/dbraw/zinc/22/82/56/345228256.db2.gz UJIQMZLVMFSJAN-YFKPBYRVSA-N 1 1 172.192 -2.260 10 0 AAAEMO C[C@@]([NH3+])(CO)c1nnc(N)n1N 306356965 345228383 /nfs/dbraw/zinc/22/83/83/345228383.db2.gz UJIQMZLVMFSJAN-RXMQYKEDSA-N 1 1 172.192 -2.260 10 0 AAAEMO [NH3+][C@H]1C[C@@H]1NC(=O)[C@H]1CNCCO1 306404734 345264393 /nfs/dbraw/zinc/26/43/93/345264393.db2.gz VIPIONSISVIUOB-LYFYHCNISA-N 1 1 185.227 -1.809 10 0 AAAEMO [NH3+][C@@H]1C[C@H]1NC(=O)[C@H]1CNCCO1 306404733 345264398 /nfs/dbraw/zinc/26/43/98/345264398.db2.gz VIPIONSISVIUOB-FSDSQADBSA-N 1 1 185.227 -1.809 10 0 AAAEMO [NH3+][C@H]1C[C@H]1NC(=O)[C@H]1CNCCO1 306404735 345264569 /nfs/dbraw/zinc/26/45/69/345264569.db2.gz VIPIONSISVIUOB-RRKCRQDMSA-N 1 1 185.227 -1.809 10 0 AAAEMO CN(C(=O)[C@@H]1CNCCO1)C1C[NH2+]C1 306440917 345301366 /nfs/dbraw/zinc/30/13/66/345301366.db2.gz ODUJUDGIJZVGLS-QMMMGPOBSA-N 1 1 199.254 -1.595 10 0 AAAEMO OC[C@@H]1C[C@@H](O)C[N@@H+]1[C@H]1C[C@H]1CO 306443687 345304184 /nfs/dbraw/zinc/30/41/84/345304184.db2.gz QOUPCIBAZKXDLT-MAUMQABQSA-N 1 1 187.239 -1.205 10 0 AAAEMO O[C@@H]1CC[N@H+]([C@@H]2COC[C@@H]2O)C1 306448686 345308513 /nfs/dbraw/zinc/30/85/13/345308513.db2.gz JCDKGCDWTQNUPC-PRJMDXOYSA-N 1 1 173.212 -1.187 10 0 AAAEMO O[C@@H]1COC[C@@H]1[N@H+]1CC[C@@H](O)C1 306448685 345308562 /nfs/dbraw/zinc/30/85/62/345308562.db2.gz JCDKGCDWTQNUPC-GJMOJQLCSA-N 1 1 173.212 -1.187 10 0 AAAEMO O[C@@H]1COC[C@H]1[N@H+]1CC[C@@H](O)C1 306448683 345308776 /nfs/dbraw/zinc/30/87/76/345308776.db2.gz JCDKGCDWTQNUPC-BWZBUEFSSA-N 1 1 173.212 -1.187 10 0 AAAEMO O[C@@H]1CC[N@H+]([C@H]2COC[C@@H]2O)C1 306448684 345308872 /nfs/dbraw/zinc/30/88/72/345308872.db2.gz JCDKGCDWTQNUPC-CSMHCCOUSA-N 1 1 173.212 -1.187 10 0 AAAEMO C[NH+](C)CC(=O)N1C[C@H](O)CO1 306449369 345309450 /nfs/dbraw/zinc/30/94/50/345309450.db2.gz YGCXMAZPWJVSFV-LURJTMIESA-N 1 1 174.200 -1.317 10 0 AAAEMO C[NH2+]Cc1nc(N)nc(N)n1 306459949 345319358 /nfs/dbraw/zinc/31/93/58/345319358.db2.gz HBTBYAMOEYTTSY-UHFFFAOYSA-N 1 1 154.177 -1.245 10 0 AAAEMO CC(=O)C[N@@H+]1C[C@@H](O)[C@@H](CO)C1 306463105 345322594 /nfs/dbraw/zinc/32/25/94/345322594.db2.gz HZKHTCQMOKETPM-HTQZYQBOSA-N 1 1 173.212 -1.140 10 0 AAAEMO CC(=O)C[N@H+]1C[C@@H](O)[C@@H](CO)C1 306463105 345322596 /nfs/dbraw/zinc/32/25/96/345322596.db2.gz HZKHTCQMOKETPM-HTQZYQBOSA-N 1 1 173.212 -1.140 10 0 AAAEMO CC(=O)C[N@H+]1C[C@@H](CO)[C@@H](O)C1 306463109 345322616 /nfs/dbraw/zinc/32/26/16/345322616.db2.gz HZKHTCQMOKETPM-YUMQZZPRSA-N 1 1 173.212 -1.140 10 0 AAAEMO CC(=O)C[N@@H+]1C[C@@H](CO)[C@@H](O)C1 306463109 345322618 /nfs/dbraw/zinc/32/26/18/345322618.db2.gz HZKHTCQMOKETPM-YUMQZZPRSA-N 1 1 173.212 -1.140 10 0 AAAEMO CC(=O)C[N@@H+]1C[C@H](O)[C@@H](CO)C1 306463108 345322803 /nfs/dbraw/zinc/32/28/03/345322803.db2.gz HZKHTCQMOKETPM-SFYZADRCSA-N 1 1 173.212 -1.140 10 0 AAAEMO CC(=O)C[N@H+]1C[C@H](O)[C@@H](CO)C1 306463108 345322805 /nfs/dbraw/zinc/32/28/05/345322805.db2.gz HZKHTCQMOKETPM-SFYZADRCSA-N 1 1 173.212 -1.140 10 0 AAAEMO CC(=O)C[N@@H+]1C[C@@H](O)[C@H](CO)C1 306463106 345322856 /nfs/dbraw/zinc/32/28/56/345322856.db2.gz HZKHTCQMOKETPM-JGVFFNPUSA-N 1 1 173.212 -1.140 10 0 AAAEMO CC(=O)C[N@H+]1C[C@@H](O)[C@H](CO)C1 306463106 345322858 /nfs/dbraw/zinc/32/28/58/345322858.db2.gz HZKHTCQMOKETPM-JGVFFNPUSA-N 1 1 173.212 -1.140 10 0 AAAEMO C[C@@H](CO)[N@@H+]1CCO[C@H](C(N)=O)C1 306463227 345323340 /nfs/dbraw/zinc/32/33/40/345323340.db2.gz ATVDNNVWZZPOMZ-BQBZGAKWSA-N 1 1 188.227 -1.447 10 0 AAAEMO C[C@@H](CO)[N@H+]1CCO[C@H](C(N)=O)C1 306463227 345323344 /nfs/dbraw/zinc/32/33/44/345323344.db2.gz ATVDNNVWZZPOMZ-BQBZGAKWSA-N 1 1 188.227 -1.447 10 0 AAAEMO C[C@@H](CO)[N@@H+]1CCO[C@@H](C(N)=O)C1 306463228 345323559 /nfs/dbraw/zinc/32/35/59/345323559.db2.gz ATVDNNVWZZPOMZ-NKWVEPMBSA-N 1 1 188.227 -1.447 10 0 AAAEMO C[C@@H](CO)[N@H+]1CCO[C@@H](C(N)=O)C1 306463228 345323561 /nfs/dbraw/zinc/32/35/61/345323561.db2.gz ATVDNNVWZZPOMZ-NKWVEPMBSA-N 1 1 188.227 -1.447 10 0 AAAEMO C[C@H](CO)[N@@H+]1CCO[C@H](C(N)=O)C1 306463231 345323577 /nfs/dbraw/zinc/32/35/77/345323577.db2.gz ATVDNNVWZZPOMZ-RQJHMYQMSA-N 1 1 188.227 -1.447 10 0 AAAEMO C[C@H](CO)[N@H+]1CCO[C@H](C(N)=O)C1 306463231 345323579 /nfs/dbraw/zinc/32/35/79/345323579.db2.gz ATVDNNVWZZPOMZ-RQJHMYQMSA-N 1 1 188.227 -1.447 10 0 AAAEMO Nc1nc(N)nc([C@H]([NH3+])CO)n1 306518692 345389965 /nfs/dbraw/zinc/38/99/65/345389965.db2.gz BRAFUOGPFWZFGC-UWTATZPHSA-N 1 1 170.176 -1.972 10 0 AAAEMO Nc1nc(N)nc([C@@H]([NH3+])CO)n1 306518691 345389986 /nfs/dbraw/zinc/38/99/86/345389986.db2.gz BRAFUOGPFWZFGC-REOHCLBHSA-N 1 1 170.176 -1.972 10 0 AAAEMO CNC(=O)C[N@@H+]1C[C@@H](O)[C@H](OC)C1 306521905 345393814 /nfs/dbraw/zinc/39/38/14/345393814.db2.gz OAECAWGDPOCZPN-RNFRBKRXSA-N 1 1 188.227 -1.576 10 0 AAAEMO CNC(=O)C[N@H+]1C[C@@H](O)[C@H](OC)C1 306521905 345393817 /nfs/dbraw/zinc/39/38/17/345393817.db2.gz OAECAWGDPOCZPN-RNFRBKRXSA-N 1 1 188.227 -1.576 10 0 AAAEMO CC[N@H+]1C[C@H](O)C[C@@H]1C(N)=O 306577242 345454877 /nfs/dbraw/zinc/45/48/77/345454877.db2.gz UVZRMKVRIPDVEV-PHDIDXHHSA-N 1 1 158.201 -1.073 10 0 AAAEMO N[C@H](C(=O)N[C@H]1C[C@H]1[NH3+])[C@H]1CCCO1 306533373 345405523 /nfs/dbraw/zinc/40/55/23/345405523.db2.gz HOPKQNIUROUVOA-CWKFCGSDSA-N 1 1 199.254 -1.292 10 0 AAAEMO N[C@@H](C(=O)N[C@H]1C[C@H]1[NH3+])[C@H]1CCCO1 306533375 345405723 /nfs/dbraw/zinc/40/57/23/345405723.db2.gz HOPKQNIUROUVOA-ULAWRXDQSA-N 1 1 199.254 -1.292 10 0 AAAEMO N[C@@H](C(=O)N[C@H]1C[C@H]1[NH3+])[C@@H]1CCCO1 306533376 345405924 /nfs/dbraw/zinc/40/59/24/345405924.db2.gz HOPKQNIUROUVOA-VGRMVHKJSA-N 1 1 199.254 -1.292 10 0 AAAEMO O=C(NC1C[NH2+]C1)[C@H]1CNCCO1 306538271 345411356 /nfs/dbraw/zinc/41/13/56/345411356.db2.gz JLYQVGXVBNTGAE-SSDOTTSWSA-N 1 1 185.227 -1.937 10 0 AAAEMO CN(C(=O)[C@H]1CNCCO1)C1C[NH2+]C1 306539869 345413970 /nfs/dbraw/zinc/41/39/70/345413970.db2.gz ODUJUDGIJZVGLS-MRVPVSSYSA-N 1 1 199.254 -1.595 10 0 AAAEMO C[C@@H]1C[C@@H](O)C[N@H+]1C[C@@H](O)CO 306550611 345425881 /nfs/dbraw/zinc/42/58/81/345425881.db2.gz FMFRRNPVLARYSI-BWZBUEFSSA-N 1 1 175.228 -1.205 10 0 AAAEMO C[C@@H]1C[C@H](O)C[N@H+]1C[C@@H](O)CO 306550613 345426198 /nfs/dbraw/zinc/42/61/98/345426198.db2.gz FMFRRNPVLARYSI-GJMOJQLCSA-N 1 1 175.228 -1.205 10 0 AAAEMO C[C@H](O)C[NH2+]C1CS(=O)(=O)C1 306552638 345428201 /nfs/dbraw/zinc/42/82/01/345428201.db2.gz DPJURHKFAKCJCQ-YFKPBYRVSA-N 1 1 179.241 -1.246 10 0 AAAEMO C[C@H]1C[C@@]2(C[N@H+]1C)NCC(=O)NC2=O 306554929 345430488 /nfs/dbraw/zinc/43/04/88/345430488.db2.gz CNPMDIQZYAKKOT-RCOVLWMOSA-N 1 1 197.238 -1.305 10 0 AAAEMO C[C@@H]1C[C@]2(C[N@H+]1C)NCC(=O)NC2=O 306554926 345430510 /nfs/dbraw/zinc/43/05/10/345430510.db2.gz CNPMDIQZYAKKOT-HZGVNTEJSA-N 1 1 197.238 -1.305 10 0 AAAEMO C[C@@H]1C[C@@]2(C[N@H+]1C)NCC(=O)NC2=O 306554928 345430658 /nfs/dbraw/zinc/43/06/58/345430658.db2.gz CNPMDIQZYAKKOT-MUWHJKNJSA-N 1 1 197.238 -1.305 10 0 AAAEMO C[C@H]1C[C@]2(C[N@H+]1C)NCC(=O)NC2=O 306554927 345430846 /nfs/dbraw/zinc/43/08/46/345430846.db2.gz CNPMDIQZYAKKOT-IMTBSYHQSA-N 1 1 197.238 -1.305 10 0 AAAEMO NCC[NH2+][C@H]1CCC(=O)NC1 306557836 345433592 /nfs/dbraw/zinc/43/35/92/345433592.db2.gz JNVREQVGIISYCO-LURJTMIESA-N 1 1 157.217 -1.187 10 0 AAAEMO NCC[NH2+][C@@H]1CCC(=O)NC1 306557837 345433612 /nfs/dbraw/zinc/43/36/12/345433612.db2.gz JNVREQVGIISYCO-ZCFIWIBFSA-N 1 1 157.217 -1.187 10 0 AAAEMO NC(=S)C[NH+]1CC(O)C1 306559877 345435855 /nfs/dbraw/zinc/43/58/55/345435855.db2.gz LWQZOAHUHSBQFU-UHFFFAOYSA-N 1 1 146.215 -1.051 10 0 AAAEMO CC[N@H+]1C[C@H](O)C[C@H]1C(N)=O 306577243 345454734 /nfs/dbraw/zinc/45/47/34/345454734.db2.gz UVZRMKVRIPDVEV-RITPCOANSA-N 1 1 158.201 -1.073 10 0 AAAEMO CC[N@H+]1C[C@@H](O)C[C@H]1C(N)=O 306577244 345454856 /nfs/dbraw/zinc/45/48/56/345454856.db2.gz UVZRMKVRIPDVEV-WDSKDSINSA-N 1 1 158.201 -1.073 10 0 AAAEMO C[S@](=O)CC[NH+]1C[C@H](O)[C@@H](O)C1 306583753 345460895 /nfs/dbraw/zinc/46/08/95/345460895.db2.gz PTFGWNNAJCVJPM-WSFZALMZSA-N 1 1 193.268 -1.598 10 0 AAAEMO C[S@](=O)CC[NH+]1C[C@@H](O)[C@H](O)C1 306583752 345461156 /nfs/dbraw/zinc/46/11/56/345461156.db2.gz PTFGWNNAJCVJPM-QHMRUWFYSA-N 1 1 193.268 -1.598 10 0 AAAEMO [NH3+]C1(CCO)CNC1 306588692 345465816 /nfs/dbraw/zinc/46/58/16/345465816.db2.gz TYHKFGXLZLMFLG-UHFFFAOYSA-N 1 1 116.164 -1.331 10 0 AAAEMO C[S@](=O)NC(CN)C[NH3+] 306613019 345487152 /nfs/dbraw/zinc/48/71/52/345487152.db2.gz JUORPLKISVZZSO-VIFPVBQESA-N 1 1 151.235 -1.845 10 0 AAAEMO C[S@@](=O)NC(CN)C[NH3+] 306613018 345486714 /nfs/dbraw/zinc/48/67/14/345486714.db2.gz JUORPLKISVZZSO-SECBINFHSA-N 1 1 151.235 -1.845 10 0 AAAEMO C[C@@H](O)C[NH2+]C1CS(=O)(=O)C1 306623417 345495211 /nfs/dbraw/zinc/49/52/11/345495211.db2.gz DPJURHKFAKCJCQ-RXMQYKEDSA-N 1 1 179.241 -1.246 10 0 AAAEMO C[C@@H]1C[C@@H](O)C[N@H+]1C[C@@H](N)C(N)=O 306625862 345497492 /nfs/dbraw/zinc/49/74/92/345497492.db2.gz HDSOQUZLIFPOFE-FSDSQADBSA-N 1 1 187.243 -1.746 10 0 AAAEMO C[C@@H]1C[C@@H](O)C[N@H+]1C[C@H](N)C(N)=O 306625863 345497503 /nfs/dbraw/zinc/49/75/03/345497503.db2.gz HDSOQUZLIFPOFE-QYNIQEEDSA-N 1 1 187.243 -1.746 10 0 AAAEMO C[C@@H]1C[C@H](O)C[N@H+]1C[C@@H](N)C(N)=O 306625861 345497535 /nfs/dbraw/zinc/49/75/35/345497535.db2.gz HDSOQUZLIFPOFE-DSYKOEDSSA-N 1 1 187.243 -1.746 10 0 AAAEMO NC(=O)C[N@@H+]1C[C@@H](O)C[C@@H](O)C1 306630385 345500960 /nfs/dbraw/zinc/50/09/60/345500960.db2.gz MEGGFAMQMIIKIO-OLQVQODUSA-N 1 1 174.200 -2.101 10 0 AAAEMO NC(=O)C[N@H+]1C[C@@H](O)C[C@@H](O)C1 306630385 345500962 /nfs/dbraw/zinc/50/09/62/345500962.db2.gz MEGGFAMQMIIKIO-OLQVQODUSA-N 1 1 174.200 -2.101 10 0 AAAEMO CNC(=O)C[N@@H+]1C[C@@H](O)C[C@@H](O)C1 306631581 345501691 /nfs/dbraw/zinc/50/16/91/345501691.db2.gz NTKNCWCCZOFCQJ-KNVOCYPGSA-N 1 1 188.227 -1.840 10 0 AAAEMO CNC(=O)C[N@H+]1C[C@@H](O)C[C@@H](O)C1 306631581 345501693 /nfs/dbraw/zinc/50/16/93/345501693.db2.gz NTKNCWCCZOFCQJ-KNVOCYPGSA-N 1 1 188.227 -1.840 10 0 AAAEMO [NH3+]Cc1ncn([C@@H]2COC[C@@H]2O)n1 306634423 345502415 /nfs/dbraw/zinc/50/24/15/345502415.db2.gz VTMDUYKEJFWWQI-RITPCOANSA-N 1 1 184.199 -1.331 10 0 AAAEMO [NH3+]Cc1ncn([C@@H]2COC[C@H]2O)n1 306634422 345502676 /nfs/dbraw/zinc/50/26/76/345502676.db2.gz VTMDUYKEJFWWQI-PHDIDXHHSA-N 1 1 184.199 -1.331 10 0 AAAEMO [NH3+]Cc1ncn([C@H]2COC[C@H]2O)n1 306634421 345502767 /nfs/dbraw/zinc/50/27/67/345502767.db2.gz VTMDUYKEJFWWQI-NTSWFWBYSA-N 1 1 184.199 -1.331 10 0 AAAEMO [NH3+]Cc1ncn([C@H]2COC[C@@H]2O)n1 306634424 345502790 /nfs/dbraw/zinc/50/27/90/345502790.db2.gz VTMDUYKEJFWWQI-WDSKDSINSA-N 1 1 184.199 -1.331 10 0 AAAEMO NC(=O)Cc1nc(C[NH3+])no1 306635061 345503174 /nfs/dbraw/zinc/50/31/74/345503174.db2.gz YIGCIHDRGBWZGX-UHFFFAOYSA-N 1 1 156.145 -1.444 10 0 AAAEMO CC[N@H+]1CC[C@]2(C1)NC(=N)NC2=O 306636204 345504499 /nfs/dbraw/zinc/50/44/99/345504499.db2.gz AWHAFIWNIWAHMA-MRVPVSSYSA-N 1 1 182.227 -1.105 10 0 AAAEMO CC[N@H+]1CC[C@@]2(C1)NC(=N)NC2=O 306636208 345504570 /nfs/dbraw/zinc/50/45/70/345504570.db2.gz AWHAFIWNIWAHMA-QMMMGPOBSA-N 1 1 182.227 -1.105 10 0 AAAEMO NNc1cncc(N2CC(O)C2)[nH+]1 306670979 345533407 /nfs/dbraw/zinc/53/34/07/345533407.db2.gz FENKBLQTYKHVNU-UHFFFAOYSA-N 1 1 181.199 -1.057 10 0 AAAEMO CN(C)C1CN(C(=O)C[NH3+])C1 306680248 345542327 /nfs/dbraw/zinc/54/23/27/345542327.db2.gz KCOZHXVORUUOTL-UHFFFAOYSA-N 1 1 157.217 -1.283 10 0 AAAEMO CC[N@H+]1CC[C@](N)(C(N)=O)C1 306682712 345543855 /nfs/dbraw/zinc/54/38/55/345543855.db2.gz SIOSIYNAEPCSOX-SSDOTTSWSA-N 1 1 157.217 -1.105 10 0 AAAEMO CC[N@H+]1CC[C@@](N)(C(N)=O)C1 306682713 345543978 /nfs/dbraw/zinc/54/39/78/345543978.db2.gz SIOSIYNAEPCSOX-ZETCQYMHSA-N 1 1 157.217 -1.105 10 0 AAAEMO O[C@H]1C[N@@H+](CC2(O)CCC2)C[C@H]1O 306707160 345560615 /nfs/dbraw/zinc/56/06/15/345560615.db2.gz JJWVRINKPQCBSC-OCAPTIKFSA-N 1 1 187.239 -1.061 10 0 AAAEMO NC(=O)C[C@H]([NH3+])C(=O)Nc1ncc[nH]1 306730511 345579240 /nfs/dbraw/zinc/57/92/40/345579240.db2.gz PLPMFIDDULGOJY-BYPYZUCNSA-N 1 1 197.198 -1.449 10 0 AAAEMO NC(=O)C[C@@H]([NH3+])C(=O)Nc1ncc[nH]1 306730513 345579329 /nfs/dbraw/zinc/57/93/29/345579329.db2.gz PLPMFIDDULGOJY-SCSAIBSYSA-N 1 1 197.198 -1.449 10 0 AAAEMO NCC(C[NH3+])N1CCOC1=O 306741360 345586244 /nfs/dbraw/zinc/58/62/44/345586244.db2.gz DJIRSHYTJRQPLZ-UHFFFAOYSA-N 1 1 159.189 -1.275 10 0 AAAEMO [NH3+][C@H]1CN(C2CS(=O)(=O)C2)C1=O 306752740 345591979 /nfs/dbraw/zinc/59/19/79/345591979.db2.gz OKOFNBWDNYRVPH-YFKPBYRVSA-N 1 1 190.224 -2.047 10 0 AAAEMO [NH3+][C@@H]1CN(C2CS(=O)(=O)C2)C1=O 306752739 345592033 /nfs/dbraw/zinc/59/20/33/345592033.db2.gz OKOFNBWDNYRVPH-RXMQYKEDSA-N 1 1 190.224 -2.047 10 0 AAAEMO C[N@H+]1C[C@H](O)C[C@H]1CNC(N)=O 306771212 345604499 /nfs/dbraw/zinc/60/44/99/345604499.db2.gz REGWDWTZVWQMTG-NTSWFWBYSA-N 1 1 173.216 -1.280 10 0 AAAEMO Nc1nc(N)nc([C@]2([NH3+])CCOC2)n1 306788884 345615970 /nfs/dbraw/zinc/61/59/70/345615970.db2.gz XNFHPOWFCKAWJT-ZETCQYMHSA-N 1 1 196.214 -1.390 10 0 AAAEMO Nc1nc(N)nc([C@@]2([NH3+])CCOC2)n1 306788883 345615987 /nfs/dbraw/zinc/61/59/87/345615987.db2.gz XNFHPOWFCKAWJT-SSDOTTSWSA-N 1 1 196.214 -1.390 10 0 AAAEMO C[S@@](=O)N1CCOC[C@H]1[NH3+] 306793049 345619211 /nfs/dbraw/zinc/61/92/11/345619211.db2.gz DYXOEBOEMWKXAS-XUOSJQGZSA-N 1 1 164.230 -1.103 10 0 AAAEMO C[S@](=O)N1CCOC[C@H]1[NH3+] 306793038 345619338 /nfs/dbraw/zinc/61/93/38/345619338.db2.gz DYXOEBOEMWKXAS-RRAGMBSWSA-N 1 1 164.230 -1.103 10 0 AAAEMO C[S@@](=O)N1CCOC[C@@H]1[NH3+] 306793026 345619434 /nfs/dbraw/zinc/61/94/34/345619434.db2.gz DYXOEBOEMWKXAS-GPXNAGAYSA-N 1 1 164.230 -1.103 10 0 AAAEMO C[S@](=O)N1CCOC[C@@H]1[NH3+] 306793015 345619451 /nfs/dbraw/zinc/61/94/51/345619451.db2.gz DYXOEBOEMWKXAS-FWOIEVBISA-N 1 1 164.230 -1.103 10 0 AAAEMO C[C@]([NH3+])(CO)c1nc(N)no1 306795557 345620265 /nfs/dbraw/zinc/62/02/65/345620265.db2.gz UXXDVJPXHUFFTL-YFKPBYRVSA-N 1 1 158.161 -1.182 10 0 AAAEMO C[C@@]([NH3+])(CO)c1nc(N)no1 306795555 345620296 /nfs/dbraw/zinc/62/02/96/345620296.db2.gz UXXDVJPXHUFFTL-RXMQYKEDSA-N 1 1 158.161 -1.182 10 0 AAAEMO CC[NH+]1CC(N2CC(=O)NC(=O)C2)C1 306807848 345627627 /nfs/dbraw/zinc/62/76/27/345627627.db2.gz NJCFEAIMOKRQHY-UHFFFAOYSA-N 1 1 197.238 -1.351 10 0 AAAEMO NCC(C[NH3+])N1CCNC1=O 306827458 345641863 /nfs/dbraw/zinc/64/18/63/345641863.db2.gz HFTVAAYXGZOQPL-UHFFFAOYSA-N 1 1 158.205 -1.702 10 0 AAAEMO C[N@H+]1CC[C@H](c2nnc(N)n2N)C1 306829831 345643152 /nfs/dbraw/zinc/64/31/52/345643152.db2.gz KMLIKTFXHGEWRX-YFKPBYRVSA-N 1 1 182.231 -1.007 10 0 AAAEMO C[N@H+]1CC[C@@H](c2nnc(N)n2N)C1 306829830 345643449 /nfs/dbraw/zinc/64/34/49/345643449.db2.gz KMLIKTFXHGEWRX-RXMQYKEDSA-N 1 1 182.231 -1.007 10 0 AAAEMO C[C@@H](C(N)=O)[N@@H+]1CCOC[C@H](O)C1 306834963 345646844 /nfs/dbraw/zinc/64/68/44/345646844.db2.gz QOVDOXNXDSBQCE-NKWVEPMBSA-N 1 1 188.227 -1.447 10 0 AAAEMO C[C@@H](C(N)=O)[N@H+]1CCOC[C@H](O)C1 306834963 345646847 /nfs/dbraw/zinc/64/68/47/345646847.db2.gz QOVDOXNXDSBQCE-NKWVEPMBSA-N 1 1 188.227 -1.447 10 0 AAAEMO C[C@@H](C(N)=O)[N@@H+]1CCOC[C@@H](O)C1 306834962 345646852 /nfs/dbraw/zinc/64/68/52/345646852.db2.gz QOVDOXNXDSBQCE-BQBZGAKWSA-N 1 1 188.227 -1.447 10 0 AAAEMO C[C@@H](C(N)=O)[N@H+]1CCOC[C@@H](O)C1 306834962 345646854 /nfs/dbraw/zinc/64/68/54/345646854.db2.gz QOVDOXNXDSBQCE-BQBZGAKWSA-N 1 1 188.227 -1.447 10 0 AAAEMO C[C@H](C(N)=O)[N@@H+]1CCOC[C@@H](O)C1 306834965 345647116 /nfs/dbraw/zinc/64/71/16/345647116.db2.gz QOVDOXNXDSBQCE-RQJHMYQMSA-N 1 1 188.227 -1.447 10 0 AAAEMO C[C@H](C(N)=O)[N@H+]1CCOC[C@@H](O)C1 306834965 345647117 /nfs/dbraw/zinc/64/71/17/345647117.db2.gz QOVDOXNXDSBQCE-RQJHMYQMSA-N 1 1 188.227 -1.447 10 0 AAAEMO C[C@H](C(N)=O)[N@@H+]1CCOC[C@H](O)C1 306834964 345647219 /nfs/dbraw/zinc/64/72/19/345647219.db2.gz QOVDOXNXDSBQCE-RNFRBKRXSA-N 1 1 188.227 -1.447 10 0 AAAEMO C[C@H](C(N)=O)[N@H+]1CCOC[C@H](O)C1 306834964 345647221 /nfs/dbraw/zinc/64/72/21/345647221.db2.gz QOVDOXNXDSBQCE-RNFRBKRXSA-N 1 1 188.227 -1.447 10 0 AAAEMO Cn1nnc([C@H]([NH3+])CC2OCCO2)n1 306837215 345648223 /nfs/dbraw/zinc/64/82/23/345648223.db2.gz VOXUDLNXWGTLCU-RXMQYKEDSA-N 1 1 199.214 -1.027 10 0 AAAEMO Cn1nnc([C@@H]([NH3+])CC2OCCO2)n1 306837216 345648347 /nfs/dbraw/zinc/64/83/47/345648347.db2.gz VOXUDLNXWGTLCU-YFKPBYRVSA-N 1 1 199.214 -1.027 10 0 AAAEMO CN(C)CC(=O)N1CC[NH2+]C1 306847184 345654777 /nfs/dbraw/zinc/65/47/77/345654777.db2.gz JJHHDZDJHLMDSI-UHFFFAOYSA-N 1 1 157.217 -1.063 10 0 AAAEMO CN(O)C[C@@H]([NH3+])C(N)=O 306889769 345686677 /nfs/dbraw/zinc/68/66/77/345686677.db2.gz UHSRINZXUBIMEL-GSVOUGTGSA-N 1 1 133.151 -1.880 10 0 AAAEMO CN(O)C[C@H]([NH3+])C(N)=O 306889770 345686799 /nfs/dbraw/zinc/68/67/99/345686799.db2.gz UHSRINZXUBIMEL-VKHMYHEASA-N 1 1 133.151 -1.880 10 0 AAAEMO NC(=S)C[N@H+]1CCOC[C@@H](O)C1 306901230 345691374 /nfs/dbraw/zinc/69/13/74/345691374.db2.gz GEZMXFIURVAOTD-LURJTMIESA-N 1 1 190.268 -1.034 10 0 AAAEMO NC(=S)C[N@H+]1CCOC[C@H](O)C1 306901232 345691546 /nfs/dbraw/zinc/69/15/46/345691546.db2.gz GEZMXFIURVAOTD-ZCFIWIBFSA-N 1 1 190.268 -1.034 10 0 AAAEMO Nc1n[nH]c(NCC[NH3+])n1 306962899 345721685 /nfs/dbraw/zinc/72/16/85/345721685.db2.gz KWPNJMYNBXJTEK-UHFFFAOYSA-N 1 1 142.166 -1.243 10 0 AAAEMO NC(=[NH2+])NCc1c[nH]nn1 306971457 345726230 /nfs/dbraw/zinc/72/62/30/345726230.db2.gz SKKYPTOEXOEXJA-UHFFFAOYSA-N 1 1 140.150 -1.212 10 0 AAAEMO NC(=[NH2+])NCc1cnn[nH]1 306971457 345726234 /nfs/dbraw/zinc/72/62/34/345726234.db2.gz SKKYPTOEXOEXJA-UHFFFAOYSA-N 1 1 140.150 -1.212 10 0 AAAEMO C[C@H](C(N)=O)[N@@H+]1C[C@@H](O)C[C@@H](O)C1 306972166 345726706 /nfs/dbraw/zinc/72/67/06/345726706.db2.gz VQPOMKZNAKZZCI-QYNIQEEDSA-N 1 1 188.227 -1.712 10 0 AAAEMO C[C@H](C(N)=O)[N@H+]1C[C@@H](O)C[C@@H](O)C1 306972166 345726709 /nfs/dbraw/zinc/72/67/09/345726709.db2.gz VQPOMKZNAKZZCI-QYNIQEEDSA-N 1 1 188.227 -1.712 10 0 AAAEMO C[C@@H](C(N)=O)[N@@H+]1C[C@@H](O)C[C@@H](O)C1 306972165 345726849 /nfs/dbraw/zinc/72/68/49/345726849.db2.gz VQPOMKZNAKZZCI-LYFYHCNISA-N 1 1 188.227 -1.712 10 0 AAAEMO C[C@@H](C(N)=O)[N@H+]1C[C@@H](O)C[C@@H](O)C1 306972165 345726851 /nfs/dbraw/zinc/72/68/51/345726851.db2.gz VQPOMKZNAKZZCI-LYFYHCNISA-N 1 1 188.227 -1.712 10 0 AAAEMO Cn1nnc(C(=O)[C@H]2C[NH2+]CCO2)n1 306976255 345729426 /nfs/dbraw/zinc/72/94/26/345729426.db2.gz AGMUQXHFJTYDFK-RXMQYKEDSA-N 1 1 197.198 -1.619 10 0 AAAEMO Cn1nnc(C(=O)[C@@H]2C[NH2+]CCO2)n1 306976259 345729478 /nfs/dbraw/zinc/72/94/78/345729478.db2.gz AGMUQXHFJTYDFK-YFKPBYRVSA-N 1 1 197.198 -1.619 10 0 AAAEMO CNc1nc(N)nc([C@H]([NH3+])CO)n1 306984733 345734984 /nfs/dbraw/zinc/73/49/84/345734984.db2.gz MJXLVZXIZUZEPU-GSVOUGTGSA-N 1 1 184.203 -1.512 10 0 AAAEMO O=C1[N-]OC[C@@H]1[NH2+]C1CC[NH2+]CC1 306985798 345735292 /nfs/dbraw/zinc/73/52/92/345735292.db2.gz WTMUETPILNJPSN-ZETCQYMHSA-N 1 1 185.227 -1.242 10 0 AAAEMO O=C1[N-]OC[C@H]1[NH2+]C1CC[NH2+]CC1 306985797 345735359 /nfs/dbraw/zinc/73/53/59/345735359.db2.gz WTMUETPILNJPSN-SSDOTTSWSA-N 1 1 185.227 -1.242 10 0 AAAEMO CNC(=[NH2+])NCc1cc(=O)n(C)[nH]1 306988997 345736926 /nfs/dbraw/zinc/73/69/26/345736926.db2.gz GVTXGYWQZSSNHM-UHFFFAOYSA-N 1 1 183.215 -1.043 10 0 AAAEMO NCC(C[NH3+])N1CCCC1=O 307002448 345745064 /nfs/dbraw/zinc/74/50/64/345745064.db2.gz FTACQNSTCUGNJA-UHFFFAOYSA-N 1 1 157.217 -1.105 10 0 AAAEMO CC1(NC(=O)c2cnn[nH]2)C[NH2+]C1 307014523 345753433 /nfs/dbraw/zinc/75/34/33/345753433.db2.gz PGDJZKSNRKEVIF-UHFFFAOYSA-N 1 1 181.199 -1.104 10 0 AAAEMO C[C@@H](C(N)=O)[N@@H+]1CC[C@@H](O)[C@@H](O)C1 307028883 345764861 /nfs/dbraw/zinc/76/48/61/345764861.db2.gz LPEAUJXOKYKETA-XVMARJQXSA-N 1 1 188.227 -1.712 10 0 AAAEMO C[C@@H](C(N)=O)[N@H+]1CC[C@@H](O)[C@@H](O)C1 307028883 345764864 /nfs/dbraw/zinc/76/48/64/345764864.db2.gz LPEAUJXOKYKETA-XVMARJQXSA-N 1 1 188.227 -1.712 10 0 AAAEMO C[C@H](C(N)=O)[N@@H+]1CC[C@@H](O)[C@@H](O)C1 307028882 345765106 /nfs/dbraw/zinc/76/51/06/345765106.db2.gz LPEAUJXOKYKETA-QYNIQEEDSA-N 1 1 188.227 -1.712 10 0 AAAEMO C[C@H](C(N)=O)[N@H+]1CC[C@@H](O)[C@@H](O)C1 307028882 345765110 /nfs/dbraw/zinc/76/51/10/345765110.db2.gz LPEAUJXOKYKETA-QYNIQEEDSA-N 1 1 188.227 -1.712 10 0 AAAEMO NC(=O)C1([NH3+])COCCOC1 307040924 345772438 /nfs/dbraw/zinc/77/24/38/345772438.db2.gz JYOOJLFELBYZES-UHFFFAOYSA-N 1 1 160.173 -1.784 10 0 AAAEMO COCCN1CC[C@@]2(C[NH+]=C(N)N2)C1 307069113 345791717 /nfs/dbraw/zinc/79/17/17/345791717.db2.gz ZGFLSJUCODZFCZ-SECBINFHSA-N 1 1 198.270 -1.005 10 0 AAAEMO COCCN1CC[C@]2(C[NH+]=C(N)N2)C1 307069114 345791821 /nfs/dbraw/zinc/79/18/21/345791821.db2.gz ZGFLSJUCODZFCZ-VIFPVBQESA-N 1 1 198.270 -1.005 10 0 AAAEMO [NH3+]C1CC([NH2+][C@H]2CO[N-]C2=O)C1 307070954 345792968 /nfs/dbraw/zinc/79/29/68/345792968.db2.gz FUVUWAPJBHMCSR-WRVKLSGPSA-N 1 1 171.200 -1.504 10 0 AAAEMO C[C@H](C(=O)[O-])[N@H+]1CCNC[C@@H](O)C1 307081807 345799191 /nfs/dbraw/zinc/79/91/91/345799191.db2.gz ACXMPAFCDZIGSB-RNFRBKRXSA-N 1 1 188.227 -1.274 10 0 AAAEMO C[C@H](C(=O)[O-])[N@@H+]1CC[NH2+]C[C@@H](O)C1 307081807 345799195 /nfs/dbraw/zinc/79/91/95/345799195.db2.gz ACXMPAFCDZIGSB-RNFRBKRXSA-N 1 1 188.227 -1.274 10 0 AAAEMO C[C@@H](C(=O)[O-])[N@H+]1CCNC[C@@H](O)C1 307081805 345799470 /nfs/dbraw/zinc/79/94/70/345799470.db2.gz ACXMPAFCDZIGSB-NKWVEPMBSA-N 1 1 188.227 -1.274 10 0 AAAEMO C[C@@H](C(=O)[O-])[N@@H+]1CC[NH2+]C[C@@H](O)C1 307081805 345799473 /nfs/dbraw/zinc/79/94/73/345799473.db2.gz ACXMPAFCDZIGSB-NKWVEPMBSA-N 1 1 188.227 -1.274 10 0 AAAEMO C[C@H](C(=O)[O-])[N@H+]1CCNC[C@H](O)C1 307081809 345799572 /nfs/dbraw/zinc/79/95/72/345799572.db2.gz ACXMPAFCDZIGSB-RQJHMYQMSA-N 1 1 188.227 -1.274 10 0 AAAEMO C[C@H](C(=O)[O-])[N@@H+]1CC[NH2+]C[C@H](O)C1 307081809 345799576 /nfs/dbraw/zinc/79/95/76/345799576.db2.gz ACXMPAFCDZIGSB-RQJHMYQMSA-N 1 1 188.227 -1.274 10 0 AAAEMO C[C@@H](C(=O)[O-])[N@H+]1CCNC[C@H](O)C1 307081803 345799683 /nfs/dbraw/zinc/79/96/83/345799683.db2.gz ACXMPAFCDZIGSB-BQBZGAKWSA-N 1 1 188.227 -1.274 10 0 AAAEMO C[C@@H](C(=O)[O-])[N@@H+]1CC[NH2+]C[C@H](O)C1 307081803 345799685 /nfs/dbraw/zinc/79/96/85/345799685.db2.gz ACXMPAFCDZIGSB-BQBZGAKWSA-N 1 1 188.227 -1.274 10 0 AAAEMO O=C([O-])[C@H](O)C[N@@H+]1CCC[NH2+]CC1 307192461 345877822 /nfs/dbraw/zinc/87/78/22/345877822.db2.gz CPNPPNSCIVFHEQ-SSDOTTSWSA-N 1 1 188.227 -1.273 10 0 AAAEMO O=C([O-])[C@H](O)C[N@H+]1CCC[NH2+]CC1 307192461 345877825 /nfs/dbraw/zinc/87/78/25/345877825.db2.gz CPNPPNSCIVFHEQ-SSDOTTSWSA-N 1 1 188.227 -1.273 10 0 AAAEMO O=C([O-])[C@@H](O)C[N@@H+]1CCC[NH2+]CC1 307192462 345878077 /nfs/dbraw/zinc/87/80/77/345878077.db2.gz CPNPPNSCIVFHEQ-ZETCQYMHSA-N 1 1 188.227 -1.273 10 0 AAAEMO O=C([O-])[C@@H](O)C[N@H+]1CCC[NH2+]CC1 307192462 345878080 /nfs/dbraw/zinc/87/80/80/345878080.db2.gz CPNPPNSCIVFHEQ-ZETCQYMHSA-N 1 1 188.227 -1.273 10 0 AAAEMO c1[nH]nnc1CNC1C[NH2+]C1 307218993 345898809 /nfs/dbraw/zinc/89/88/09/345898809.db2.gz WAARNIOLDGJSPR-UHFFFAOYSA-N 1 1 153.189 -1.134 10 0 AAAEMO Cn1nnc(C(=O)C2([NH3+])CC2)n1 307235839 345912209 /nfs/dbraw/zinc/91/22/09/345912209.db2.gz FVGPOHLTXKQCPH-UHFFFAOYSA-N 1 1 167.172 -1.116 10 0 AAAEMO C[C@@H]1OCC[NH2+][C@@H]1C(=O)NC(N)=O 307249485 345921439 /nfs/dbraw/zinc/92/14/39/345921439.db2.gz JRPAHGFBCSRHTC-WHFBIAKZSA-N 1 1 187.199 -1.442 10 0 AAAEMO C[C@H]1OCC[NH2+][C@@H]1C(=O)NC(N)=O 307249484 345921446 /nfs/dbraw/zinc/92/14/46/345921446.db2.gz JRPAHGFBCSRHTC-UHNVWZDZSA-N 1 1 187.199 -1.442 10 0 AAAEMO C[C@H]1OCC[NH2+][C@H]1C(=O)NC(N)=O 307249483 345921609 /nfs/dbraw/zinc/92/16/09/345921609.db2.gz JRPAHGFBCSRHTC-RFZPGFLSSA-N 1 1 187.199 -1.442 10 0 AAAEMO C[C@@H]1OCC[NH2+][C@H]1C(=O)NC(N)=O 307249482 345921738 /nfs/dbraw/zinc/92/17/38/345921738.db2.gz JRPAHGFBCSRHTC-CRCLSJGQSA-N 1 1 187.199 -1.442 10 0 AAAEMO OC[C@H]1C[C@@H]1[N@H+]1C[C@H](O)C[C@H]1CO 307275362 345941445 /nfs/dbraw/zinc/94/14/45/345941445.db2.gz QOUPCIBAZKXDLT-XAVMHZPKSA-N 1 1 187.239 -1.205 10 0 AAAEMO OC[C@@H]1C[C@@H](O)C[N@@H+]1[C@@H]1C[C@H]1CO 307275361 345941630 /nfs/dbraw/zinc/94/16/30/345941630.db2.gz QOUPCIBAZKXDLT-RBXMUDONSA-N 1 1 187.239 -1.205 10 0 AAAEMO OC[C@H]1C[C@H]1[N@H+]1C[C@H](O)C[C@H]1CO 307275360 345941672 /nfs/dbraw/zinc/94/16/72/345941672.db2.gz QOUPCIBAZKXDLT-BZNPZCIMSA-N 1 1 187.239 -1.205 10 0 AAAEMO CNc1nc(N)nc([C@@H]([NH3+])CO)n1 307325824 345972887 /nfs/dbraw/zinc/97/28/87/345972887.db2.gz MJXLVZXIZUZEPU-VKHMYHEASA-N 1 1 184.203 -1.512 10 0 AAAEMO Nc1nnc(C(F)(F)C[NH3+])n1N 307332072 345976675 /nfs/dbraw/zinc/97/66/75/345976675.db2.gz ADDGMLREALFAOA-UHFFFAOYSA-N 1 1 178.146 -1.375 10 0 AAAEMO NNC[C@H]1C[N@@H+]2CCCN1CC2 307345358 345984218 /nfs/dbraw/zinc/98/42/18/345984218.db2.gz ASQUTAWKLNNAJN-QMMMGPOBSA-N 1 1 170.260 -1.160 10 0 AAAEMO NNC[C@@H]1C[N@@H+]2CCCN1CC2 307345357 345984437 /nfs/dbraw/zinc/98/44/37/345984437.db2.gz ASQUTAWKLNNAJN-MRVPVSSYSA-N 1 1 170.260 -1.160 10 0 AAAEMO C[NH+]1CC(N2CNCC2=O)C1 307346697 345985557 /nfs/dbraw/zinc/98/55/57/345985557.db2.gz WZGBADFZKCGKME-UHFFFAOYSA-N 1 1 155.201 -1.310 10 0 AAAEMO COC[C@H]([NH3+])c1nnn(C)n1 307374142 346002701 /nfs/dbraw/zinc/00/27/01/346002701.db2.gz SZBSIXXBFVAWGA-BYPYZUCNSA-N 1 1 157.177 -1.144 10 0 AAAEMO COC[C@@H]([NH3+])c1nnn(C)n1 307374143 346002803 /nfs/dbraw/zinc/00/28/03/346002803.db2.gz SZBSIXXBFVAWGA-SCSAIBSYSA-N 1 1 157.177 -1.144 10 0 AAAEMO O=CNC[C@@H]1C[NH+]2CCN1CC2 307379416 346005229 /nfs/dbraw/zinc/00/52/29/346005229.db2.gz YRQFLAOECYFMSZ-MRVPVSSYSA-N 1 1 169.228 -1.268 10 0 AAAEMO O=CNC[C@H]1C[NH+]2CCN1CC2 307379418 346005526 /nfs/dbraw/zinc/00/55/26/346005526.db2.gz YRQFLAOECYFMSZ-QMMMGPOBSA-N 1 1 169.228 -1.268 10 0 AAAEMO C[C@H](CO)[N@H+]1CC[C@](O)(C(N)=O)C1 307387898 346010482 /nfs/dbraw/zinc/01/04/82/346010482.db2.gz FLVOQYOFTCMWGL-HTRCEHHLSA-N 1 1 188.227 -1.711 10 0 AAAEMO C[C@H](CO)[N@H+]1CC[C@@](O)(C(N)=O)C1 307387900 346010588 /nfs/dbraw/zinc/01/05/88/346010588.db2.gz FLVOQYOFTCMWGL-SVRRBLITSA-N 1 1 188.227 -1.711 10 0 AAAEMO C[C@@H](CO)[N@H+]1CC[C@@](O)(C(N)=O)C1 307387902 346010679 /nfs/dbraw/zinc/01/06/79/346010679.db2.gz FLVOQYOFTCMWGL-XPUUQOCRSA-N 1 1 188.227 -1.711 10 0 AAAEMO C[C@@H](CO)[N@H+]1CC[C@](O)(C(N)=O)C1 307387899 346010741 /nfs/dbraw/zinc/01/07/41/346010741.db2.gz FLVOQYOFTCMWGL-POYBYMJQSA-N 1 1 188.227 -1.711 10 0 AAAEMO Cn1[nH]c(CNC(N)=[NH2+])cc1=O 307392779 346012822 /nfs/dbraw/zinc/01/28/22/346012822.db2.gz ZTWDHFKCTBDGLY-UHFFFAOYSA-N 1 1 169.188 -1.304 10 0 AAAEMO CN([C@@H]1CC[N@@H+](C)C1)S(N)(=O)=O 307402739 346020030 /nfs/dbraw/zinc/02/00/30/346020030.db2.gz AVJHYTRWDCSGNN-ZCFIWIBFSA-N 1 1 193.272 -1.174 10 0 AAAEMO CN([C@H]1CC[N@@H+](C)C1)S(N)(=O)=O 307402737 346020273 /nfs/dbraw/zinc/02/02/73/346020273.db2.gz AVJHYTRWDCSGNN-LURJTMIESA-N 1 1 193.272 -1.174 10 0 AAAEMO NC(=O)[C@@H]1C[N@@H+]2CCCN1CC2 307456999 346052081 /nfs/dbraw/zinc/05/20/81/346052081.db2.gz FDGBWCRJQUFSKU-ZETCQYMHSA-N 1 1 169.228 -1.138 10 0 AAAEMO NC(=O)[C@H]1C[N@@H+]2CCCN1CC2 307456997 346052336 /nfs/dbraw/zinc/05/23/36/346052336.db2.gz FDGBWCRJQUFSKU-SSDOTTSWSA-N 1 1 169.228 -1.138 10 0 AAAEMO NCC[NH2+][C@H]1CCCNC1=O 307464154 346056404 /nfs/dbraw/zinc/05/64/04/346056404.db2.gz HPQAKFRHHPGMMC-LURJTMIESA-N 1 1 157.217 -1.187 10 0 AAAEMO NCC[NH2+][C@@H]1CCCNC1=O 307464157 346056669 /nfs/dbraw/zinc/05/66/69/346056669.db2.gz HPQAKFRHHPGMMC-ZCFIWIBFSA-N 1 1 157.217 -1.187 10 0 AAAEMO C[NH+]1CC(CNS(N)(=O)=O)C1 307479250 346065251 /nfs/dbraw/zinc/06/52/51/346065251.db2.gz NYYCTWBMVRIJGP-UHFFFAOYSA-N 1 1 179.245 -1.659 10 0 AAAEMO CNC(=O)NC(CN)C[NH3+] 307490498 346071176 /nfs/dbraw/zinc/07/11/76/346071176.db2.gz PGNYIJGUSPGPGB-UHFFFAOYSA-N 1 1 146.194 -1.799 10 0 AAAEMO [NH3+]Cc1nnc(N2CC(O)C2)o1 307507415 346080872 /nfs/dbraw/zinc/08/08/72/346080872.db2.gz MTEQONIGCZIWFM-UHFFFAOYSA-N 1 1 170.172 -1.291 10 0 AAAEMO O=C1C[C@@H]([NH2+]CCF)C(=O)N1 307520668 346089247 /nfs/dbraw/zinc/08/92/47/346089247.db2.gz RKUJWOPFZDZOEN-SCSAIBSYSA-N 1 1 160.148 -1.039 10 0 AAAEMO O=C1C[C@H]([NH2+]CCF)C(=O)N1 307520667 346089319 /nfs/dbraw/zinc/08/93/19/346089319.db2.gz RKUJWOPFZDZOEN-BYPYZUCNSA-N 1 1 160.148 -1.039 10 0 AAAEMO C[C@](O)(CO)C[NH2+]CCN 307527636 346092612 /nfs/dbraw/zinc/09/26/12/346092612.db2.gz SIQPLRUHJHNWEX-ZCFIWIBFSA-N 1 1 148.206 -1.722 10 0 AAAEMO C[C@@](O)(CO)C[NH2+]CCN 307527633 346092704 /nfs/dbraw/zinc/09/27/04/346092704.db2.gz SIQPLRUHJHNWEX-LURJTMIESA-N 1 1 148.206 -1.722 10 0 AAAEMO C[S@](=O)NC[C@H]1COCC[NH2+]1 307635556 346160998 /nfs/dbraw/zinc/16/09/98/346160998.db2.gz VIRMWIUGCFKBJT-KGFZYKRKSA-N 1 1 178.257 -1.142 10 0 AAAEMO CN1CC(N2CC[NH2+]CC2=O)C1 307569632 346119275 /nfs/dbraw/zinc/11/92/75/346119275.db2.gz WPFUKQSHSPTKMS-UHFFFAOYSA-N 1 1 169.228 -1.268 10 0 AAAEMO C[C@@H]1[C@]([NH3+])(CN)CCS1(=O)=O 307575699 346123689 /nfs/dbraw/zinc/12/36/89/346123689.db2.gz KTZKQMORAADVDJ-PHDIDXHHSA-N 1 1 178.257 -1.150 10 0 AAAEMO C[C@H]1[C@@]([NH3+])(CN)CCS1(=O)=O 307575701 346123723 /nfs/dbraw/zinc/12/37/23/346123723.db2.gz KTZKQMORAADVDJ-WDSKDSINSA-N 1 1 178.257 -1.150 10 0 AAAEMO C[C@@H]1[C@@]([NH3+])(CN)CCS1(=O)=O 307575700 346123762 /nfs/dbraw/zinc/12/37/62/346123762.db2.gz KTZKQMORAADVDJ-RITPCOANSA-N 1 1 178.257 -1.150 10 0 AAAEMO C[C@H]1[C@]([NH3+])(CN)CCS1(=O)=O 307575698 346123823 /nfs/dbraw/zinc/12/38/23/346123823.db2.gz KTZKQMORAADVDJ-NTSWFWBYSA-N 1 1 178.257 -1.150 10 0 AAAEMO C[NH+]1CC(CN2C[C@H](N)C2=O)C1 307584789 346129113 /nfs/dbraw/zinc/12/91/13/346129113.db2.gz JSSBCNBTWJHYQN-ZETCQYMHSA-N 1 1 169.228 -1.283 10 0 AAAEMO C[C@H]1[C@H](O)CC[N@H+]1CC(N)=O 307586935 346130272 /nfs/dbraw/zinc/13/02/72/346130272.db2.gz RITJUMWONNQGSW-NTSWFWBYSA-N 1 1 158.201 -1.073 10 0 AAAEMO NC(=O)C[N@H+]1CC[C@@H]2C[C@]2(O)C1 307589347 346132179 /nfs/dbraw/zinc/13/21/79/346132179.db2.gz AFDVLNJVRWVDBM-SVRRBLITSA-N 1 1 170.212 -1.072 10 0 AAAEMO NC(=O)NC(=O)C(F)(F)C[NH3+] 307594575 346135339 /nfs/dbraw/zinc/13/53/39/346135339.db2.gz IYDJWTBQYKUBEL-UHFFFAOYSA-N 1 1 167.115 -1.225 10 0 AAAEMO [NH3+]C1CC(N2CC[C@](O)(CO)C2)C1 307597994 346137963 /nfs/dbraw/zinc/13/79/63/346137963.db2.gz OQUKUFGCCINFLZ-AMDVSUOASA-N 1 1 186.255 -1.095 10 0 AAAEMO [NH3+]C1CC(N2CC[C@@](O)(CO)C2)C1 307597995 346138043 /nfs/dbraw/zinc/13/80/43/346138043.db2.gz OQUKUFGCCINFLZ-HACHORDNSA-N 1 1 186.255 -1.095 10 0 AAAEMO NC(=O)NC(=O)C[NH+]1CCC1 307631186 346158623 /nfs/dbraw/zinc/15/86/23/346158623.db2.gz ZMQAHDUYPWLGBV-UHFFFAOYSA-N 1 1 157.173 -1.113 10 0 AAAEMO C[S@@](=O)NC[C@H]1COCC[NH2+]1 307635558 346161009 /nfs/dbraw/zinc/16/10/09/346161009.db2.gz VIRMWIUGCFKBJT-UPONEAKYSA-N 1 1 178.257 -1.142 10 0 AAAEMO C[S@@](=O)NC[C@@H]1COCC[NH2+]1 307635557 346161063 /nfs/dbraw/zinc/16/10/63/346161063.db2.gz VIRMWIUGCFKBJT-KSBSHMNSSA-N 1 1 178.257 -1.142 10 0 AAAEMO C[S@](=O)NC[C@@H]1COCC[NH2+]1 307635555 346161233 /nfs/dbraw/zinc/16/12/33/346161233.db2.gz VIRMWIUGCFKBJT-KBUNVGBDSA-N 1 1 178.257 -1.142 10 0 AAAEMO O=C1NCC[C@H]1[N@@H+]1C[C@H](O)[C@H](O)C1 307696695 346189834 /nfs/dbraw/zinc/18/98/34/346189834.db2.gz FAPHWHPAXANPQN-QYNIQEEDSA-N 1 1 186.211 -2.088 10 0 AAAEMO O=C1NCC[C@H]1[N@H+]1C[C@H](O)[C@H](O)C1 307696695 346189838 /nfs/dbraw/zinc/18/98/38/346189838.db2.gz FAPHWHPAXANPQN-QYNIQEEDSA-N 1 1 186.211 -2.088 10 0 AAAEMO O=C1NCC[C@@H]1[N@@H+]1C[C@H](O)[C@H](O)C1 307696694 346189864 /nfs/dbraw/zinc/18/98/64/346189864.db2.gz FAPHWHPAXANPQN-LYFYHCNISA-N 1 1 186.211 -2.088 10 0 AAAEMO O=C1NCC[C@@H]1[N@H+]1C[C@H](O)[C@H](O)C1 307696694 346189866 /nfs/dbraw/zinc/18/98/66/346189866.db2.gz FAPHWHPAXANPQN-LYFYHCNISA-N 1 1 186.211 -2.088 10 0 AAAEMO O=C1NCC[C@@H]1[NH+]1C[C@H](O)[C@@H](O)C1 307696693 346190034 /nfs/dbraw/zinc/19/00/34/346190034.db2.gz FAPHWHPAXANPQN-ACZMJKKPSA-N 1 1 186.211 -2.088 10 0 AAAEMO O=C1NCC[C@@H]1[NH+]1C[C@@H](O)[C@H](O)C1 307696696 346190123 /nfs/dbraw/zinc/19/01/23/346190123.db2.gz FAPHWHPAXANPQN-RRKCRQDMSA-N 1 1 186.211 -2.088 10 0 AAAEMO CNC(=O)C[N@@H+]1CC[C@@H](O)[C@@H](O)C1 307746020 346216711 /nfs/dbraw/zinc/21/67/11/346216711.db2.gz UEIVZIGVAGPMPP-RQJHMYQMSA-N 1 1 188.227 -1.840 10 0 AAAEMO CNC(=O)C[N@H+]1CC[C@@H](O)[C@@H](O)C1 307746020 346216713 /nfs/dbraw/zinc/21/67/13/346216713.db2.gz UEIVZIGVAGPMPP-RQJHMYQMSA-N 1 1 188.227 -1.840 10 0 AAAEMO C[NH+](C)CC(=O)NC(C)(C)C(N)=O 308426007 346301930 /nfs/dbraw/zinc/30/19/30/346301930.db2.gz RGIOTFOSAWMEBU-UHFFFAOYSA-N 1 1 187.243 -1.072 10 0 AAAEMO CNC(=O)C(=O)NC[C@@H]1CCC[N@H+]1C 335728184 346416285 /nfs/dbraw/zinc/41/62/85/346416285.db2.gz JVETUVRYJZIBGU-ZETCQYMHSA-N 1 1 199.254 -1.057 10 0 AAAEMO O=C1CN2CC[NH2+]CC2=N1 402724712 346631677 /nfs/dbraw/zinc/63/16/77/346631677.db2.gz OOMPZSDWJGNCJI-UHFFFAOYSA-N 1 1 139.158 -1.170 10 0 AAAEMO Cn1nccc1[C@@H]([NH3+])C(N)=O 402775506 346632112 /nfs/dbraw/zinc/63/21/12/346632112.db2.gz MWBZBMRZKCGYRI-RXMQYKEDSA-N 1 1 154.173 -1.095 10 0 AAAEMO Cn1nccc1[C@H]([NH3+])C(N)=O 402775510 346632278 /nfs/dbraw/zinc/63/22/78/346632278.db2.gz MWBZBMRZKCGYRI-YFKPBYRVSA-N 1 1 154.173 -1.095 10 0 AAAEMO NC(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1 405269684 346662173 /nfs/dbraw/zinc/66/21/73/346662173.db2.gz NVBWPELNMYOESH-NKWVEPMBSA-N 1 1 185.227 -1.184 10 0 AAAEMO NC(=O)N1CC[N@H+]2C[C@@H](O)C[C@H]2C1 405269682 346662254 /nfs/dbraw/zinc/66/22/54/346662254.db2.gz NVBWPELNMYOESH-BQBZGAKWSA-N 1 1 185.227 -1.184 10 0 AAAEMO O=C1NC(=O)[C@H]2C[N@H+](CCO)C[C@@H]12 409426311 346684400 /nfs/dbraw/zinc/68/44/00/346684400.db2.gz FBMFTRBQZOODGV-OLQVQODUSA-N 1 1 184.195 -1.817 10 0 AAAEMO O=C1NC(=O)[C@@H]2C[N@@H+](CCO)CC[C@H]12 409430808 346690892 /nfs/dbraw/zinc/69/08/92/346690892.db2.gz WSFIAUNIJYDWDW-NKWVEPMBSA-N 1 1 198.222 -1.427 10 0 AAAEMO O=C1NC(=O)[C@@H]2CC[N@H+](CCO)C[C@@H]12 409430809 346690904 /nfs/dbraw/zinc/69/09/04/346690904.db2.gz WSFIAUNIJYDWDW-RNFRBKRXSA-N 1 1 198.222 -1.427 10 0 AAAEMO O=C1NC(=O)[C@H]2C[N@@H+](CCO)CC[C@H]12 409430804 346691019 /nfs/dbraw/zinc/69/10/19/346691019.db2.gz WSFIAUNIJYDWDW-BQBZGAKWSA-N 1 1 198.222 -1.427 10 0 AAAEMO O=C1NC(=O)[C@H]2C[N@@H+](CCO)CC[C@@H]12 409430811 346691028 /nfs/dbraw/zinc/69/10/28/346691028.db2.gz WSFIAUNIJYDWDW-RQJHMYQMSA-N 1 1 198.222 -1.427 10 0 AAAEMO CO[C@H]1C[N@@H+](CCO)C[C@H]1O 409435750 346699018 /nfs/dbraw/zinc/69/90/18/346699018.db2.gz WJTYQYABDJQCIS-RQJHMYQMSA-N 1 1 161.201 -1.330 10 0 AAAEMO CO[C@@H]1C[N@@H+](CCO)C[C@@H]1O 409435749 346699078 /nfs/dbraw/zinc/69/90/78/346699078.db2.gz WJTYQYABDJQCIS-NKWVEPMBSA-N 1 1 161.201 -1.330 10 0 AAAEMO CO[C@H]1C[N@@H+](CCO)C[C@@H]1O 409435748 346699200 /nfs/dbraw/zinc/69/92/00/346699200.db2.gz WJTYQYABDJQCIS-BQBZGAKWSA-N 1 1 161.201 -1.330 10 0 AAAEMO O=C1NC(=O)[C@H]2[C@H]3COCC[N@H+]3C[C@H]12 409441303 346705836 /nfs/dbraw/zinc/70/58/36/346705836.db2.gz OOFTVHGZEZRRPF-RRKCRQDMSA-N 1 1 196.206 -1.410 10 0 AAAEMO O=C1NC(=O)[C@@H]2[C@H]1C[N@@H+]1CCOC[C@@H]21 409441296 346705906 /nfs/dbraw/zinc/70/59/06/346705906.db2.gz OOFTVHGZEZRRPF-DSYKOEDSSA-N 1 1 196.206 -1.410 10 0 AAAEMO O=C1NC(=O)[C@@H]2[C@H]1C[N@@H+]1CCOC[C@H]21 409441300 346706051 /nfs/dbraw/zinc/70/60/51/346706051.db2.gz OOFTVHGZEZRRPF-FSDSQADBSA-N 1 1 196.206 -1.410 10 0 AAAEMO O=C1NC(=O)[C@@H]2[C@@H]1C[N@@H+]1CCOC[C@@H]21 409441302 346706295 /nfs/dbraw/zinc/70/62/95/346706295.db2.gz OOFTVHGZEZRRPF-LYFYHCNISA-N 1 1 196.206 -1.410 10 0 AAAEMO COC(=O)[C@@]12CNC(=O)N1CC[NH2+]C2 584605912 346722650 /nfs/dbraw/zinc/72/26/50/346722650.db2.gz ORGLILRJAZQFEF-MRVPVSSYSA-N 1 1 199.210 -1.473 10 0 AAAEMO COC(=O)[C@]12CNC(=O)N1CC[NH2+]C2 584605913 346722911 /nfs/dbraw/zinc/72/29/11/346722911.db2.gz ORGLILRJAZQFEF-QMMMGPOBSA-N 1 1 199.210 -1.473 10 0 AAAEMO [NH3+][C@@H]1C(=O)N[C@@H]1CN1CCOC1=O 584627276 346733113 /nfs/dbraw/zinc/73/31/13/346733113.db2.gz QRFSHMWRYWFHFE-UHNVWZDZSA-N 1 1 185.183 -1.736 10 0 AAAEMO [NH3+][C@@H]1C(=O)N[C@@H]1CN1CCCCC1=O 584627080 346733302 /nfs/dbraw/zinc/73/33/02/346733302.db2.gz GBYLWGRZVZHUKP-SVRRBLITSA-N 1 1 197.238 -1.175 10 0 AAAEMO CO[C@H]1C[N@@H+](C)C[C@@H]1NC(N)=O 584645134 346740580 /nfs/dbraw/zinc/74/05/80/346740580.db2.gz VECVBQNPIPBBBU-WDSKDSINSA-N 1 1 173.216 -1.016 10 0 AAAEMO CN(C)CC(=O)N1CC2(C[NH2+]C2)C1 584880274 346747116 /nfs/dbraw/zinc/74/71/16/346747116.db2.gz LCEUXOFHQJSBMV-UHFFFAOYSA-N 1 1 183.255 -1.020 10 0 AAAEMO C[C@H]1CC[N@@H+](CC(=O)NCC(N)=O)C1 585754661 346762352 /nfs/dbraw/zinc/76/23/52/346762352.db2.gz LPXJKCMKJTUOOC-ZETCQYMHSA-N 1 1 199.254 -1.070 10 0 AAAEMO C[C@@H]1CC[N@@H+](CC(=O)NCC(N)=O)C1 585754660 346762397 /nfs/dbraw/zinc/76/23/97/346762397.db2.gz LPXJKCMKJTUOOC-SSDOTTSWSA-N 1 1 199.254 -1.070 10 0 AAAEMO C[NH+](C)CC(=O)N[C@H]1CCCNC1=O 589477101 346771118 /nfs/dbraw/zinc/77/11/18/346771118.db2.gz LNDIOGIQLNLQOF-ZETCQYMHSA-N 1 1 199.254 -1.057 10 0 AAAEMO CO[C@H]1C[N@H+](CCO)CCN1 616631785 347131734 /nfs/dbraw/zinc/13/17/34/347131734.db2.gz CPWIUPLXJUIXRU-ZETCQYMHSA-N 1 1 160.217 -1.144 10 0 AAAEMO CC[N@H+]1C[C@@H](O)[C@H](O)[C@H](O)[C@H]1CO 616587156 347106092 /nfs/dbraw/zinc/10/60/92/347106092.db2.gz DAYOICKCVBMUPS-XUTVFYLZSA-N 1 1 191.227 -2.235 10 0 AAAEMO OC[C@H]1[NH2+]C[C@H](F)[C@@H](O)[C@H]1O 616588181 347105850 /nfs/dbraw/zinc/10/58/50/347105850.db2.gz KXZREBFWDJJIRA-KCDKBNATSA-N 1 1 165.164 -1.990 10 0 AAAEMO C[N@@H+]1CCO[C@@H](S(N)(=O)=O)CC1 616594883 347106526 /nfs/dbraw/zinc/10/65/26/347106526.db2.gz RVLNFIMNCMUMGW-LURJTMIESA-N 1 1 194.256 -1.047 10 0 AAAEMO C[N@H+]1CCO[C@@H](S(N)(=O)=O)CC1 616594883 347106529 /nfs/dbraw/zinc/10/65/29/347106529.db2.gz RVLNFIMNCMUMGW-LURJTMIESA-N 1 1 194.256 -1.047 10 0 AAAEMO N[C@H]1CC[N@H+](CCO)CCO1 616594184 347106954 /nfs/dbraw/zinc/10/69/54/347106954.db2.gz DCXGOVBROIPXSR-SSDOTTSWSA-N 1 1 160.217 -1.014 10 0 AAAEMO N[C@H]1CC[N@@H+](CCO)CCO1 616594184 347106958 /nfs/dbraw/zinc/10/69/58/347106958.db2.gz DCXGOVBROIPXSR-SSDOTTSWSA-N 1 1 160.217 -1.014 10 0 AAAEMO NC(=O)[C@H]1C[N@@H+](CCO)CCCO1 616599116 347108091 /nfs/dbraw/zinc/10/80/91/347108091.db2.gz QTLDRASOBJRELK-SSDOTTSWSA-N 1 1 188.227 -1.445 10 0 AAAEMO NC(=O)[C@H]1CC[N@@H+](CCO)CCO1 616596155 347108142 /nfs/dbraw/zinc/10/81/42/347108142.db2.gz QMMDSDJSXJQNGE-SSDOTTSWSA-N 1 1 188.227 -1.445 10 0 AAAEMO OCC[N@@H+]1CC[C@H](c2nn[nH]n2)C1 616613787 347119330 /nfs/dbraw/zinc/11/93/30/347119330.db2.gz QORLACJRRPPCDM-LURJTMIESA-N 1 1 183.215 -1.019 10 0 AAAEMO OCC[N@H+]1CC[C@H](c2nn[nH]n2)C1 616613787 347119332 /nfs/dbraw/zinc/11/93/32/347119332.db2.gz QORLACJRRPPCDM-LURJTMIESA-N 1 1 183.215 -1.019 10 0 AAAEMO OCC[N@@H+]1CC[C@@H](c2nn[nH]n2)C1 616614590 347121061 /nfs/dbraw/zinc/12/10/61/347121061.db2.gz QORLACJRRPPCDM-ZCFIWIBFSA-N 1 1 183.215 -1.019 10 0 AAAEMO OCC[N@H+]1CC[C@@H](c2nn[nH]n2)C1 616614590 347121064 /nfs/dbraw/zinc/12/10/64/347121064.db2.gz QORLACJRRPPCDM-ZCFIWIBFSA-N 1 1 183.215 -1.019 10 0 AAAEMO COC(=O)[C@H]1C[N@@H+](CCO)CCN1 616631802 347131696 /nfs/dbraw/zinc/13/16/96/347131696.db2.gz DFXJSTDRRRXPDX-SSDOTTSWSA-N 1 1 188.227 -1.575 10 0 AAAEMO CC(=O)[C@H]1C[N@@H+](CCO)CCN1 616632031 347133354 /nfs/dbraw/zinc/13/33/54/347133354.db2.gz KHCYFWCWTCOYHE-MRVPVSSYSA-N 1 1 172.228 -1.159 10 0 AAAEMO CC(=O)[C@H]1CN(CCO)CC[NH2+]1 616632031 347133357 /nfs/dbraw/zinc/13/33/57/347133357.db2.gz KHCYFWCWTCOYHE-MRVPVSSYSA-N 1 1 172.228 -1.159 10 0 AAAEMO CC(=O)[C@@H]1C[N@@H+](CCO)CCN1 616634018 347134924 /nfs/dbraw/zinc/13/49/24/347134924.db2.gz KHCYFWCWTCOYHE-QMMMGPOBSA-N 1 1 172.228 -1.159 10 0 AAAEMO CC(=O)[C@@H]1CN(CCO)CC[NH2+]1 616634018 347134927 /nfs/dbraw/zinc/13/49/27/347134927.db2.gz KHCYFWCWTCOYHE-QMMMGPOBSA-N 1 1 172.228 -1.159 10 0 AAAEMO COC(=O)[C@@H]1C[N@@H+](CCO)CCN1 616633619 347135028 /nfs/dbraw/zinc/13/50/28/347135028.db2.gz DFXJSTDRRRXPDX-ZETCQYMHSA-N 1 1 188.227 -1.575 10 0 AAAEMO NC(=O)[C@@H]1CN(CC[NH3+])CCN1 616634251 347135042 /nfs/dbraw/zinc/13/50/42/347135042.db2.gz ORXRGPOQTPQIHZ-LURJTMIESA-N 1 1 172.232 -2.296 10 0 AAAEMO CO[C@@H]1C[N@H+](CCO)CCN1 616633585 347135139 /nfs/dbraw/zinc/13/51/39/347135139.db2.gz CPWIUPLXJUIXRU-SSDOTTSWSA-N 1 1 160.217 -1.144 10 0 AAAEMO CO[C@@H]1C[N@@H+](CCO)CCN1 616633585 347135140 /nfs/dbraw/zinc/13/51/40/347135140.db2.gz CPWIUPLXJUIXRU-SSDOTTSWSA-N 1 1 160.217 -1.144 10 0 AAAEMO [NH3+]CCN1CCN[C@H](c2nnc[nH]2)C1 616634382 347135329 /nfs/dbraw/zinc/13/53/29/347135329.db2.gz QUSBRLFMXMPNHD-ZETCQYMHSA-N 1 1 196.258 -1.290 10 0 AAAEMO [NH3+]CCN1CCN[C@H](c2c[nH]nn2)C1 616634515 347135570 /nfs/dbraw/zinc/13/55/70/347135570.db2.gz URLROGHJMFYECZ-QMMMGPOBSA-N 1 1 196.258 -1.290 10 0 AAAEMO CC(=O)[C@@H]1CN(CC[NH3+])CCN1 616634573 347135581 /nfs/dbraw/zinc/13/55/81/347135581.db2.gz VKPDWDIJHFPLDU-QMMMGPOBSA-N 1 1 171.244 -1.192 10 0 AAAEMO CO[C@@H]1CN(CC[NH3+])CCN1 616634429 347135597 /nfs/dbraw/zinc/13/55/97/347135597.db2.gz SQKHBKRKGGIQGN-SSDOTTSWSA-N 1 1 159.233 -1.177 10 0 AAAEMO NC(=O)N1CC[NH2+][C@H](CO)C1 616635803 347136005 /nfs/dbraw/zinc/13/60/05/347136005.db2.gz SKMVIBZMRPVYPE-YFKPBYRVSA-N 1 1 159.189 -1.669 10 0 AAAEMO OCCN1CC[NH2+]C[C@H]1c1nnc[nH]1 616635929 347136396 /nfs/dbraw/zinc/13/63/96/347136396.db2.gz NPEPPYNOKPHCGZ-ZETCQYMHSA-N 1 1 197.242 -1.257 10 0 AAAEMO [NH3+]CCN1CC[NH2+]C[C@H]1c1nn[n-]n1 616636446 347136748 /nfs/dbraw/zinc/13/67/48/347136748.db2.gz SYPBQULNXAKPDP-LURJTMIESA-N 1 1 197.246 -1.895 10 0 AAAEMO OCCN1CC[NH2+]C[C@@H]1c1nnc[nH]1 616636719 347136941 /nfs/dbraw/zinc/13/69/41/347136941.db2.gz NPEPPYNOKPHCGZ-SSDOTTSWSA-N 1 1 197.242 -1.257 10 0 AAAEMO OCCN1CC[NH2+]C[C@H]1c1c[nH]nn1 616636482 347137167 /nfs/dbraw/zinc/13/71/67/347137167.db2.gz UKBZZYOFJMTHJA-QMMMGPOBSA-N 1 1 197.242 -1.257 10 0 AAAEMO OCCN1CC[NH2+]C[C@@H]1c1c[nH]nn1 616637252 347137699 /nfs/dbraw/zinc/13/76/99/347137699.db2.gz UKBZZYOFJMTHJA-MRVPVSSYSA-N 1 1 197.242 -1.257 10 0 AAAEMO [NH3+]CCN1CC[NH2+]C[C@@H]1c1nn[n-]n1 616637213 347137957 /nfs/dbraw/zinc/13/79/57/347137957.db2.gz SYPBQULNXAKPDP-ZCFIWIBFSA-N 1 1 197.246 -1.895 10 0 AAAEMO [NH3+]CCN1CCOC[C@@H]1c1nn[nH]n1 616638295 347139067 /nfs/dbraw/zinc/13/90/67/347139067.db2.gz FFLNRIXUAHSBKO-ZCFIWIBFSA-N 1 1 198.230 -1.468 10 0 AAAEMO CO[C@H]1C[NH2+]CCN1C(N)=O 616639934 347140337 /nfs/dbraw/zinc/14/03/37/347140337.db2.gz SKTQUGBLRMSWPB-YFKPBYRVSA-N 1 1 159.189 -1.057 10 0 AAAEMO NS(=O)(=O)N1CC[NH2+]C[C@H]1F 616639251 347140437 /nfs/dbraw/zinc/14/04/37/347140437.db2.gz RIXJPCJSZGQVHH-BYPYZUCNSA-N 1 1 183.208 -1.609 10 0 AAAEMO CO[C@@H]1C[NH2+]CCN1C(N)=O 616639302 347140521 /nfs/dbraw/zinc/14/05/21/347140521.db2.gz SKTQUGBLRMSWPB-RXMQYKEDSA-N 1 1 159.189 -1.057 10 0 AAAEMO NS(=O)(=O)N1CC[NH2+]C[C@@H]1F 616639567 347140540 /nfs/dbraw/zinc/14/05/40/347140540.db2.gz RIXJPCJSZGQVHH-SCSAIBSYSA-N 1 1 183.208 -1.609 10 0 AAAEMO [NH3+]CCN1CCOC[C@H]1c1nn[nH]n1 616640207 347140574 /nfs/dbraw/zinc/14/05/74/347140574.db2.gz FFLNRIXUAHSBKO-LURJTMIESA-N 1 1 198.230 -1.468 10 0 AAAEMO NC(=O)N1CCNC[C@H]1CC[NH3+] 616639326 347140615 /nfs/dbraw/zinc/14/06/15/347140615.db2.gz SPKQLOFTHNNBNL-ZCFIWIBFSA-N 1 1 172.232 -1.312 10 0 AAAEMO NC(=O)N1CCNC[C@@H]1CC[NH3+] 616639949 347140681 /nfs/dbraw/zinc/14/06/81/347140681.db2.gz SPKQLOFTHNNBNL-LURJTMIESA-N 1 1 172.232 -1.312 10 0 AAAEMO [NH3+]CCN1CCO[C@@H](c2nn[nH]n2)C1 616646183 347146153 /nfs/dbraw/zinc/14/61/53/347146153.db2.gz HSPPGDBOHWYQFF-ZCFIWIBFSA-N 1 1 198.230 -1.468 10 0 AAAEMO NC(=O)[C@@H]1COCCC[N@@H+]1CCO 616646464 347147061 /nfs/dbraw/zinc/14/70/61/347147061.db2.gz XBWILLLLGAQKLU-ZETCQYMHSA-N 1 1 188.227 -1.445 10 0 AAAEMO NC(=O)[C@@H]1COCCC[N@H+]1CCO 616646464 347147063 /nfs/dbraw/zinc/14/70/63/347147063.db2.gz XBWILLLLGAQKLU-ZETCQYMHSA-N 1 1 188.227 -1.445 10 0 AAAEMO NC(=O)[C@H]1COCCC[N@@H+]1CCO 616647282 347147935 /nfs/dbraw/zinc/14/79/35/347147935.db2.gz XBWILLLLGAQKLU-SSDOTTSWSA-N 1 1 188.227 -1.445 10 0 AAAEMO NC(=O)[C@H]1COCCC[N@H+]1CCO 616647282 347147938 /nfs/dbraw/zinc/14/79/38/347147938.db2.gz XBWILLLLGAQKLU-SSDOTTSWSA-N 1 1 188.227 -1.445 10 0 AAAEMO [NH3+]CCN1CCO[C@H](c2nn[nH]n2)C1 616647721 347148182 /nfs/dbraw/zinc/14/81/82/347148182.db2.gz HSPPGDBOHWYQFF-LURJTMIESA-N 1 1 198.230 -1.468 10 0 AAAEMO N[C@@H]1C[N@H+](CCO)CCCO1 616650042 347150541 /nfs/dbraw/zinc/15/05/41/347150541.db2.gz QUUNLOXOJDAJOF-ZETCQYMHSA-N 1 1 160.217 -1.014 10 0 AAAEMO N[C@@H]1C[N@@H+](CCO)CCCO1 616650042 347150543 /nfs/dbraw/zinc/15/05/43/347150543.db2.gz QUUNLOXOJDAJOF-ZETCQYMHSA-N 1 1 160.217 -1.014 10 0 AAAEMO NC(=O)[C@@H]1C[N@@H+](CCO)CCCO1 616650040 347151150 /nfs/dbraw/zinc/15/11/50/347151150.db2.gz QTLDRASOBJRELK-ZETCQYMHSA-N 1 1 188.227 -1.445 10 0 AAAEMO N[C@H]1C[N@H+](CCO)CCCO1 616653623 347154950 /nfs/dbraw/zinc/15/49/50/347154950.db2.gz QUUNLOXOJDAJOF-SSDOTTSWSA-N 1 1 160.217 -1.014 10 0 AAAEMO N[C@H]1C[N@@H+](CCO)CCCO1 616653623 347154952 /nfs/dbraw/zinc/15/49/52/347154952.db2.gz QUUNLOXOJDAJOF-SSDOTTSWSA-N 1 1 160.217 -1.014 10 0 AAAEMO [NH3+]CCN1CCN[C@@H](c2nnc[nH]2)C1 616654812 347155323 /nfs/dbraw/zinc/15/53/23/347155323.db2.gz QUSBRLFMXMPNHD-SSDOTTSWSA-N 1 1 196.258 -1.290 10 0 AAAEMO NC(=O)N1CC[NH2+][C@@H](CO)C1 616655040 347155482 /nfs/dbraw/zinc/15/54/82/347155482.db2.gz SKMVIBZMRPVYPE-RXMQYKEDSA-N 1 1 159.189 -1.669 10 0 AAAEMO NC(=O)[C@H]1CN(CC[NH3+])CCN1 616654737 347155606 /nfs/dbraw/zinc/15/56/06/347155606.db2.gz ORXRGPOQTPQIHZ-ZCFIWIBFSA-N 1 1 172.232 -2.296 10 0 AAAEMO NC(=O)[C@H]1CCOCC[N@@H+]1CCO 616655904 347156266 /nfs/dbraw/zinc/15/62/66/347156266.db2.gz LVGMJGLXPUVFCD-SSDOTTSWSA-N 1 1 188.227 -1.445 10 0 AAAEMO NC(=O)[C@H]1CCOCC[N@H+]1CCO 616655904 347156269 /nfs/dbraw/zinc/15/62/69/347156269.db2.gz LVGMJGLXPUVFCD-SSDOTTSWSA-N 1 1 188.227 -1.445 10 0 AAAEMO NC(=O)[C@@H]1CCOCC[N@@H+]1CCO 616656198 347156441 /nfs/dbraw/zinc/15/64/41/347156441.db2.gz LVGMJGLXPUVFCD-ZETCQYMHSA-N 1 1 188.227 -1.445 10 0 AAAEMO NC(=O)[C@@H]1CCOCC[N@H+]1CCO 616656198 347156444 /nfs/dbraw/zinc/15/64/44/347156444.db2.gz LVGMJGLXPUVFCD-ZETCQYMHSA-N 1 1 188.227 -1.445 10 0 AAAEMO [NH3+]CCN1CCN[C@@H](c2c[nH]nn2)C1 616656873 347157431 /nfs/dbraw/zinc/15/74/31/347157431.db2.gz URLROGHJMFYECZ-MRVPVSSYSA-N 1 1 196.258 -1.290 10 0 AAAEMO CC(=O)[C@H]1CN(CC[NH3+])CCN1 616656941 347157907 /nfs/dbraw/zinc/15/79/07/347157907.db2.gz VKPDWDIJHFPLDU-MRVPVSSYSA-N 1 1 171.244 -1.192 10 0 AAAEMO CO[C@H]1CN(CC[NH3+])CCN1 616656792 347158028 /nfs/dbraw/zinc/15/80/28/347158028.db2.gz SQKHBKRKGGIQGN-ZETCQYMHSA-N 1 1 159.233 -1.177 10 0 AAAEMO OCC[N@H+]1CCOC[C@H](CO)C1 616660423 347160894 /nfs/dbraw/zinc/16/08/94/347160894.db2.gz MOJIJODDZVPSGN-QMMMGPOBSA-N 1 1 175.228 -1.081 10 0 AAAEMO [NH3+]C[C@H]1COCCN(CCO)C1 616661356 347161512 /nfs/dbraw/zinc/16/15/12/347161512.db2.gz RFRHRZVGRZTTCU-MRVPVSSYSA-N 1 1 174.244 -1.114 10 0 AAAEMO OCC[N@H+]1CCOC[C@@H](CO)C1 616660573 347161583 /nfs/dbraw/zinc/16/15/83/347161583.db2.gz MOJIJODDZVPSGN-MRVPVSSYSA-N 1 1 175.228 -1.081 10 0 AAAEMO NC(=O)[C@H]1COCC[N@@H+](CCO)C1 616660510 347161651 /nfs/dbraw/zinc/16/16/51/347161651.db2.gz NMUBLFPXBPMHQB-SSDOTTSWSA-N 1 1 188.227 -1.588 10 0 AAAEMO NC(=O)[C@@H]1COCC[N@@H+](CCO)C1 616660700 347161796 /nfs/dbraw/zinc/16/17/96/347161796.db2.gz NMUBLFPXBPMHQB-ZETCQYMHSA-N 1 1 188.227 -1.588 10 0 AAAEMO [NH3+]C[C@@H]1COCCN(CCO)C1 616661389 347162014 /nfs/dbraw/zinc/16/20/14/347162014.db2.gz RFRHRZVGRZTTCU-QMMMGPOBSA-N 1 1 174.244 -1.114 10 0 AAAEMO NC(=O)[C@@H]1CC[N@@H+](CCO)CCO1 616665648 347164991 /nfs/dbraw/zinc/16/49/91/347164991.db2.gz QMMDSDJSXJQNGE-ZETCQYMHSA-N 1 1 188.227 -1.445 10 0 AAAEMO N[C@@H]1CC[N@H+](CCO)CCO1 616665251 347165100 /nfs/dbraw/zinc/16/51/00/347165100.db2.gz DCXGOVBROIPXSR-ZETCQYMHSA-N 1 1 160.217 -1.014 10 0 AAAEMO N[C@@H]1CC[N@@H+](CCO)CCO1 616665251 347165103 /nfs/dbraw/zinc/16/51/03/347165103.db2.gz DCXGOVBROIPXSR-ZETCQYMHSA-N 1 1 160.217 -1.014 10 0 AAAEMO C[N@@H+]1CCO[C@H](S(N)(=O)=O)CC1 616687284 347168868 /nfs/dbraw/zinc/16/88/68/347168868.db2.gz RVLNFIMNCMUMGW-ZCFIWIBFSA-N 1 1 194.256 -1.047 10 0 AAAEMO C[N@H+]1CCO[C@H](S(N)(=O)=O)CC1 616687284 347168870 /nfs/dbraw/zinc/16/88/70/347168870.db2.gz RVLNFIMNCMUMGW-ZCFIWIBFSA-N 1 1 194.256 -1.047 10 0 AAAEMO C[C@@H]1C[C@H]1Nc1nc(N)nc(N)[nH+]1 623934445 347267530 /nfs/dbraw/zinc/26/75/30/347267530.db2.gz SLYYMZOUBKGQDO-QWWZWVQMSA-N 1 1 180.215 -1.061 10 0 AAAEMO C[C@@H](O)CCNc1nc(N)nc(N)[nH+]1 623973254 347268495 /nfs/dbraw/zinc/26/84/95/347268495.db2.gz LJSOPSHWGTTWLG-SCSAIBSYSA-N 1 1 198.230 -1.699 10 0 AAAEMO C[C@@H](CO)N(C)c1nc(N)nc(N)[nH+]1 624061099 347269130 /nfs/dbraw/zinc/26/91/30/347269130.db2.gz TWYIMTLRDAMMHB-BYPYZUCNSA-N 1 1 198.230 -1.486 10 0 AAAEMO Nc1nc(N)[nH+]c(NC2(CO)CC2)n1 624060890 347269568 /nfs/dbraw/zinc/26/95/68/347269568.db2.gz LOUUKKBCMLEQSJ-UHFFFAOYSA-N 1 1 196.214 -1.366 10 0 AAAEMO Nc1nc(N)[nH+]c(NCCF)n1 624180250 347270861 /nfs/dbraw/zinc/27/08/61/347270861.db2.gz FFANRFZKSKOZGQ-UHFFFAOYSA-N 1 1 172.167 -1.500 10 0 AAAEMO Nc1nc(N)[nH+]c(NCC2COC2)n1 624688842 347281630 /nfs/dbraw/zinc/28/16/30/347281630.db2.gz SBYFMIPLPPONTQ-UHFFFAOYSA-N 1 1 196.214 -1.823 10 0 AAAEMO CNC(=O)C[N@@H+](C)[C@H]1C[C@@H](C(N)=O)C1 626037530 347295299 /nfs/dbraw/zinc/29/52/99/347295299.db2.gz SPZVVFALQAPNSM-KNVOCYPGSA-N 1 1 199.254 -1.072 10 0 AAAEMO C[N@@H+](CC(N)=O)[C@H]1C[C@@H](C(N)=O)C1 626037074 347296037 /nfs/dbraw/zinc/29/60/37/347296037.db2.gz YFBKNEBNWJMIKG-OLQVQODUSA-N 1 1 185.227 -1.333 10 0 AAAEMO C[C@]1(C(=O)NCC[NH3+])CNCCO1 637796912 347462173 /nfs/dbraw/zinc/46/21/73/347462173.db2.gz BWRATUZNVPRJNB-MRVPVSSYSA-N 1 1 187.243 -1.560 10 0 AAAEMO C[C@@]1(C(=O)NCC[NH3+])CNCCO1 637796913 347462409 /nfs/dbraw/zinc/46/24/09/347462409.db2.gz BWRATUZNVPRJNB-QMMMGPOBSA-N 1 1 187.243 -1.560 10 0 AAAEMO [NH3+][C@@H]1CCO[C@@H]1C(=O)N1CCNCC1 637802198 347463061 /nfs/dbraw/zinc/46/30/61/347463061.db2.gz RXYYLEBOEFJBJH-SFYZADRCSA-N 1 1 199.254 -1.466 10 0 AAAEMO CCC[N@@H+]1C[C@@H](C(N)=O)[C@@H](C(N)=O)C1 639838973 347537469 /nfs/dbraw/zinc/53/74/69/347537469.db2.gz GQXALROCQARYGB-KNVOCYPGSA-N 1 1 199.254 -1.085 10 0 AAAEMO CC(C)[N@@H+]1C[C@@H](C(N)=O)[C@@H](C(N)=O)C1 639838957 347537787 /nfs/dbraw/zinc/53/77/87/347537787.db2.gz GJIVKECYHZPLDY-KNVOCYPGSA-N 1 1 199.254 -1.087 10 0 AAAEMO OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CC[N@@H+]12 3786134 351321041 /nfs/dbraw/zinc/32/10/41/351321041.db2.gz AIQMLBKBQCVDEY-OZRXBMAMSA-N 1 1 189.211 -2.482 10 0 in-vitro AAAEMO O[C@H]1C[NH2+][C@H](CF)[C@@H](O)[C@@H]1O 13687199 351371260 /nfs/dbraw/zinc/37/12/60/351371260.db2.gz GRCJBMPQQMMCPE-JGWLITMVSA-N 1 1 165.164 -1.990 10 0 AAAEMO C[C@@H]1[C@@H](CO)OC(=O)[C@H]1[NH3+] 14419523 351374025 /nfs/dbraw/zinc/37/40/25/351374025.db2.gz QEXHWBBFAYIAIZ-WDCZJNDASA-N 1 1 145.158 -1.133 10 0 AAAEMO C[C@@H]1NC(=O)[C@@H]2C[NH2+]CCN2C1=O 20504921 351406073 /nfs/dbraw/zinc/40/60/73/351406073.db2.gz PJJLVZOKOWVMLN-WDSKDSINSA-N 1 1 183.211 -1.695 10 0 AAAEMO OCC[C@@H]1CNC[C@@H](CCO)[NH2+]1 39113919 351492380 /nfs/dbraw/zinc/49/23/80/351492380.db2.gz NVIJLVAUKMTVLO-HTQZYQBOSA-N 1 1 174.244 -1.319 10 0 AAAEMO OCCOCC[C@@H]1CNCC[NH2+]1 39113913 351492386 /nfs/dbraw/zinc/49/23/86/351492386.db2.gz CDNGOUUFZNXQSM-MRVPVSSYSA-N 1 1 174.244 -1.053 10 0 AAAEMO OCC[C@@H]1NCC[NH2+][C@@H]1CCO 39113922 351492470 /nfs/dbraw/zinc/49/24/70/351492470.db2.gz NINGMGSDVHJZHQ-OCAPTIKFSA-N 1 1 174.244 -1.319 10 0 AAAEMO OCC[C@H]1CNC[C@@H](CCO)[NH2+]1 39113918 351492495 /nfs/dbraw/zinc/49/24/95/351492495.db2.gz NVIJLVAUKMTVLO-OCAPTIKFSA-N 1 1 174.244 -1.319 10 0 AAAEMO OCCOCC[C@H]1CNCC[NH2+]1 39113914 351492563 /nfs/dbraw/zinc/49/25/63/351492563.db2.gz CDNGOUUFZNXQSM-QMMMGPOBSA-N 1 1 174.244 -1.053 10 0 AAAEMO OCC[C@H]1CNC[C@H](CCO)[NH2+]1 39113920 351492623 /nfs/dbraw/zinc/49/26/23/351492623.db2.gz NVIJLVAUKMTVLO-YUMQZZPRSA-N 1 1 174.244 -1.319 10 0 AAAEMO CC(C)([NH2+][C@H]1CC(=O)NC1=O)C(N)=O 40674823 351508835 /nfs/dbraw/zinc/50/88/35/351508835.db2.gz RDVXFBZYKSWODX-BYPYZUCNSA-N 1 1 199.210 -1.745 10 0 AAAEMO C[C@@H]1C[NH2+][C@H](CO)CN1 62566229 351587094 /nfs/dbraw/zinc/58/70/94/351587094.db2.gz ZAJCWYDHBKNPSQ-RITPCOANSA-N 1 1 130.191 -1.071 10 0 AAAEMO OC[C@H]1CNCCC[NH2+]1 62566236 351587406 /nfs/dbraw/zinc/58/74/06/351587406.db2.gz UUQDMFIJPQHZFD-ZCFIWIBFSA-N 1 1 130.191 -1.070 10 0 AAAEMO OC[C@@H]1CNCCC[NH2+]1 62566238 351587679 /nfs/dbraw/zinc/58/76/79/351587679.db2.gz UUQDMFIJPQHZFD-LURJTMIESA-N 1 1 130.191 -1.070 10 0 AAAEMO OC[C@@H]1CN[C@@H](CO)C[NH2+]1 62566287 351587854 /nfs/dbraw/zinc/58/78/54/351587854.db2.gz XULVBMHGSVTDME-OLQVQODUSA-N 1 1 146.190 -2.099 10 0 AAAEMO CC(C)(N)CNC1=[NH+]CCN1N 95936808 351677476 /nfs/dbraw/zinc/67/74/76/351677476.db2.gz UZXJBZQWRLIAPD-UHFFFAOYSA-N 1 1 171.248 -1.141 10 0 AAAEMO C[C@@H](C(=O)C[NH3+])S(C)(=O)=O 167980457 351769205 /nfs/dbraw/zinc/76/92/05/351769205.db2.gz SAHXWMMUCLXYHL-BYPYZUCNSA-N 1 1 165.214 -1.053 10 0 AAAEMO C[C@H](C(=O)C[NH3+])S(C)(=O)=O 167980552 351769188 /nfs/dbraw/zinc/76/91/88/351769188.db2.gz SAHXWMMUCLXYHL-SCSAIBSYSA-N 1 1 165.214 -1.053 10 0 AAAEMO C[C@@H](C(N)=S)[N@H+]1C[C@H](O)[C@H](O)C1 235514815 351816531 /nfs/dbraw/zinc/81/65/31/351816531.db2.gz IQHCZJOEXDKKGO-HCWXCVPCSA-N 1 1 190.268 -1.302 10 0 AAAEMO NC(=O)C(=O)N1CC[N@H+]2CCC[C@H]2C1 259342932 351872480 /nfs/dbraw/zinc/87/24/80/351872480.db2.gz YFFXHOYASLZTAL-ZETCQYMHSA-N 1 1 197.238 -1.222 10 0 AAAEMO NC(=O)C(=O)N1CC[N@H+]2CCC[C@@H]2C1 259342931 351872729 /nfs/dbraw/zinc/87/27/29/351872729.db2.gz YFFXHOYASLZTAL-SSDOTTSWSA-N 1 1 197.238 -1.222 10 0 AAAEMO [NH3+]C1CC(N[C@H]2COC[C@@H]2O)C1 306156428 351901136 /nfs/dbraw/zinc/90/11/36/351901136.db2.gz BPQBEVSUXQNVKZ-GHNGIAPOSA-N 1 1 172.228 -1.175 10 0 AAAEMO [NH3+]C1CC(N[C@H]2COC[C@H]2O)C1 306156429 351901569 /nfs/dbraw/zinc/90/15/69/351901569.db2.gz BPQBEVSUXQNVKZ-RLXKETGRSA-N 1 1 172.228 -1.175 10 0 AAAEMO [NH3+]C1CC(N[C@@H]2COC[C@H]2O)C1 306156427 351901579 /nfs/dbraw/zinc/90/15/79/351901579.db2.gz BPQBEVSUXQNVKZ-DWYQZRHDSA-N 1 1 172.228 -1.175 10 0 AAAEMO NC(=O)C[N@@H+]1CC[C@@H](O)[C@@H](O)C1 306294168 351918120 /nfs/dbraw/zinc/91/81/20/351918120.db2.gz BLVSWHVTVFESPM-RITPCOANSA-N 1 1 174.200 -2.101 10 0 AAAEMO NC(=O)C[N@H+]1CC[C@@H](O)[C@@H](O)C1 306294168 351918121 /nfs/dbraw/zinc/91/81/21/351918121.db2.gz BLVSWHVTVFESPM-RITPCOANSA-N 1 1 174.200 -2.101 10 0 AAAEMO C[C@H](O)C[N@H+]1CC[C@](O)(C(N)=O)C1 306452520 351932525 /nfs/dbraw/zinc/93/25/25/351932525.db2.gz GWXSEGLBOMWTCO-POYBYMJQSA-N 1 1 188.227 -1.711 10 0 AAAEMO C[C@H](O)C[N@H+]1CC[C@@](O)(C(N)=O)C1 306452521 351932642 /nfs/dbraw/zinc/93/26/42/351932642.db2.gz GWXSEGLBOMWTCO-XPUUQOCRSA-N 1 1 188.227 -1.711 10 0 AAAEMO C[C@@H](CO)[N@@H+]1CCNC[C@@H](O)C1 307212485 351995203 /nfs/dbraw/zinc/99/52/03/351995203.db2.gz VVPJQPQZVOEALT-JGVFFNPUSA-N 1 1 174.244 -1.367 10 0 AAAEMO C[C@@H](CO)[N@H+]1CCNC[C@@H](O)C1 307212485 351995207 /nfs/dbraw/zinc/99/52/07/351995207.db2.gz VVPJQPQZVOEALT-JGVFFNPUSA-N 1 1 174.244 -1.367 10 0 AAAEMO C[C@@H](CO)[N@@H+]1CCNC[C@H](O)C1 307212591 351995605 /nfs/dbraw/zinc/99/56/05/351995605.db2.gz VVPJQPQZVOEALT-YUMQZZPRSA-N 1 1 174.244 -1.367 10 0 AAAEMO C[C@@H](CO)[N@H+]1CCNC[C@H](O)C1 307212591 351995609 /nfs/dbraw/zinc/99/56/09/351995609.db2.gz VVPJQPQZVOEALT-YUMQZZPRSA-N 1 1 174.244 -1.367 10 0 AAAEMO C[C@H](CO)[N@@H+]1CCNC[C@H](O)C1 307212486 351995699 /nfs/dbraw/zinc/99/56/99/351995699.db2.gz VVPJQPQZVOEALT-SFYZADRCSA-N 1 1 174.244 -1.367 10 0 AAAEMO C[C@H](CO)[N@H+]1CCNC[C@H](O)C1 307212486 351995701 /nfs/dbraw/zinc/99/57/01/351995701.db2.gz VVPJQPQZVOEALT-SFYZADRCSA-N 1 1 174.244 -1.367 10 0 AAAEMO CN1CC[C@H]([NH2+][C@H]2CNOC2)C1=O 575451478 352214701 /nfs/dbraw/zinc/21/47/01/352214701.db2.gz IDFZLPYGHNEFDF-BQBZGAKWSA-N 1 1 185.227 -1.290 10 0 AAAEMO CN1CC[C@H]([NH2+][C@@H]2CNOC2)C1=O 575451482 352214864 /nfs/dbraw/zinc/21/48/64/352214864.db2.gz IDFZLPYGHNEFDF-RQJHMYQMSA-N 1 1 185.227 -1.290 10 0 AAAEMO CN1CC[C@@H]([NH2+][C@@H]2CNOC2)C1=O 575451480 352214894 /nfs/dbraw/zinc/21/48/94/352214894.db2.gz IDFZLPYGHNEFDF-RNFRBKRXSA-N 1 1 185.227 -1.290 10 0 AAAEMO CN1CC[C@@H]([NH2+][C@H]2CNOC2)C1=O 575451479 352214934 /nfs/dbraw/zinc/21/49/34/352214934.db2.gz IDFZLPYGHNEFDF-NKWVEPMBSA-N 1 1 185.227 -1.290 10 0 AAAEMO C1OCC1[NH2+][C@@H]1CNOC1 575453743 352221818 /nfs/dbraw/zinc/22/18/18/352221818.db2.gz KTPLSZFIPVKYGL-RXMQYKEDSA-N 1 1 144.174 -1.122 10 0 AAAEMO C1OCC1[NH2+][C@H]1CNOC1 575453768 352222019 /nfs/dbraw/zinc/22/20/19/352222019.db2.gz KTPLSZFIPVKYGL-YFKPBYRVSA-N 1 1 144.174 -1.122 10 0 AAAEMO Cn1cc(C2([NH3+])COC2)nn1 575454217 352224013 /nfs/dbraw/zinc/22/40/13/352224013.db2.gz QFUGAWBKFQLJQB-UHFFFAOYSA-N 1 1 154.173 -1.001 10 0 AAAEMO Cn1nnnc1[C@@H]([NH3+])c1cn[nH]c1 575458307 352236202 /nfs/dbraw/zinc/23/62/02/352236202.db2.gz GIAOLVBTBJPCPI-YFKPBYRVSA-N 1 1 179.187 -1.019 10 0 AAAEMO Cn1nnnc1[C@H]([NH3+])c1cn[nH]c1 575458306 352236462 /nfs/dbraw/zinc/23/64/62/352236462.db2.gz GIAOLVBTBJPCPI-RXMQYKEDSA-N 1 1 179.187 -1.019 10 0 AAAEMO OC1(c2ncno2)C[NH2+]C1 575459050 352239253 /nfs/dbraw/zinc/23/92/53/352239253.db2.gz UZVZUIYPFJVONG-UHFFFAOYSA-N 1 1 141.130 -1.140 10 0 AAAEMO [NH3+]Cc1ncn([C@H]2CCNC2=O)n1 575458984 352239288 /nfs/dbraw/zinc/23/92/88/352239288.db2.gz MDTHLOJGNXPRLD-YFKPBYRVSA-N 1 1 181.199 -1.202 10 0 AAAEMO [NH3+]Cc1ncn([C@@H]2CCNC2=O)n1 575458983 352239431 /nfs/dbraw/zinc/23/94/31/352239431.db2.gz MDTHLOJGNXPRLD-RXMQYKEDSA-N 1 1 181.199 -1.202 10 0 AAAEMO C[C@]([NH3+])(C(N)=O)[C@@H]1CNCCO1 575459452 352240535 /nfs/dbraw/zinc/24/05/35/352240535.db2.gz ONKYNSXSNVHEJZ-CAHLUQPWSA-N 1 1 173.216 -1.823 10 0 AAAEMO C[C@]([NH3+])(C(N)=O)[C@H]1CNCCO1 575459455 352240976 /nfs/dbraw/zinc/24/09/76/352240976.db2.gz ONKYNSXSNVHEJZ-IYSWYEEDSA-N 1 1 173.216 -1.823 10 0 AAAEMO C[C@@]([NH3+])(C(N)=O)[C@H]1CNCCO1 575459456 352240992 /nfs/dbraw/zinc/24/09/92/352240992.db2.gz ONKYNSXSNVHEJZ-VDTYLAMSSA-N 1 1 173.216 -1.823 10 0 AAAEMO C[C@@]([NH3+])(C(N)=O)[C@@H]1CNCCO1 575459454 352241043 /nfs/dbraw/zinc/24/10/43/352241043.db2.gz ONKYNSXSNVHEJZ-FSPLSTOPSA-N 1 1 173.216 -1.823 10 0 AAAEMO O=C1NCCC[C@@H]1[NH2+][C@H]1CNOC1 575460548 352243660 /nfs/dbraw/zinc/24/36/60/352243660.db2.gz FAMUKTBJTXKTJW-BQBZGAKWSA-N 1 1 185.227 -1.242 10 0 AAAEMO O=C1NCCC[C@H]1[NH2+][C@H]1CNOC1 575460549 352243821 /nfs/dbraw/zinc/24/38/21/352243821.db2.gz FAMUKTBJTXKTJW-NKWVEPMBSA-N 1 1 185.227 -1.242 10 0 AAAEMO O=C1NCCC[C@H]1[NH2+][C@@H]1CNOC1 575460550 352243869 /nfs/dbraw/zinc/24/38/69/352243869.db2.gz FAMUKTBJTXKTJW-RNFRBKRXSA-N 1 1 185.227 -1.242 10 0 AAAEMO O=C1NCCC[C@@H]1[NH2+][C@@H]1CNOC1 575460551 352244040 /nfs/dbraw/zinc/24/40/40/352244040.db2.gz FAMUKTBJTXKTJW-RQJHMYQMSA-N 1 1 185.227 -1.242 10 0 AAAEMO COC[C@H]([NH3+])c1nnnn1C 575464120 352257473 /nfs/dbraw/zinc/25/74/73/352257473.db2.gz WKDXCEXTXGFNRQ-BYPYZUCNSA-N 1 1 157.177 -1.144 10 0 AAAEMO COC[C@@H]([NH3+])c1nnnn1C 575464121 352257574 /nfs/dbraw/zinc/25/75/74/352257574.db2.gz WKDXCEXTXGFNRQ-SCSAIBSYSA-N 1 1 157.177 -1.144 10 0 AAAEMO O=S1(=O)CC([NH2+][C@@H]2CC[C@H]2O)C1 575465826 352264657 /nfs/dbraw/zinc/26/46/57/352264657.db2.gz NKEWBYNYTISBBT-RNFRBKRXSA-N 1 1 191.252 -1.104 10 0 AAAEMO Cn1nnnc1[C@]1(N)CC[N@@H+](C)C1 575467219 352270315 /nfs/dbraw/zinc/27/03/15/352270315.db2.gz LHSVHLPVQJTREV-ZETCQYMHSA-N 1 1 182.231 -1.300 10 0 AAAEMO CN1CC[C@@]([NH3+])(c2nnnn2C)C1 575467219 352270318 /nfs/dbraw/zinc/27/03/18/352270318.db2.gz LHSVHLPVQJTREV-ZETCQYMHSA-N 1 1 182.231 -1.300 10 0 AAAEMO Cn1nnnc1[C@@]1(N)CC[N@@H+](C)C1 575467218 352270380 /nfs/dbraw/zinc/27/03/80/352270380.db2.gz LHSVHLPVQJTREV-SSDOTTSWSA-N 1 1 182.231 -1.300 10 0 AAAEMO CN1CC[C@]([NH3+])(c2nnnn2C)C1 575467218 352270387 /nfs/dbraw/zinc/27/03/87/352270387.db2.gz LHSVHLPVQJTREV-SSDOTTSWSA-N 1 1 182.231 -1.300 10 0 AAAEMO Cn1nnc(C(=O)N2CC[NH2+]C2)n1 575468221 352274434 /nfs/dbraw/zinc/27/44/34/352274434.db2.gz ZSZFRPLZZFKROF-UHFFFAOYSA-N 1 1 182.187 -1.787 10 0 AAAEMO CCOC(=O)C1(O)C[NH2+]C1 575470068 352281668 /nfs/dbraw/zinc/28/16/68/352281668.db2.gz ZKLXBQGFROHXQH-UHFFFAOYSA-N 1 1 145.158 -1.116 10 0 AAAEMO NC(=O)[C@H]([NH3+])c1cn[nH]c1 575471119 352286076 /nfs/dbraw/zinc/28/60/76/352286076.db2.gz JFGQJFTZLXBQDD-SCSAIBSYSA-N 1 1 140.146 -1.105 10 0 AAAEMO NC(=O)[C@@H]([NH3+])c1cn[nH]c1 575471118 352286272 /nfs/dbraw/zinc/28/62/72/352286272.db2.gz JFGQJFTZLXBQDD-BYPYZUCNSA-N 1 1 140.146 -1.105 10 0 AAAEMO CO[NH+]=C1NCC(O)CN1 575472178 352289431 /nfs/dbraw/zinc/28/94/31/352289431.db2.gz PALKMGUJRUYMPG-UHFFFAOYSA-N 1 1 145.162 -1.543 10 0 AAAEMO Cn1nnnc1C(=O)C1([NH3+])CC1 575487285 352341939 /nfs/dbraw/zinc/34/19/39/352341939.db2.gz LCWQEISWFHZALV-UHFFFAOYSA-N 1 1 167.172 -1.116 10 0 AAAEMO O[C@@H]1CNC(N2CCNCC2)=[NH+]C1 575498778 352396628 /nfs/dbraw/zinc/39/66/28/352396628.db2.gz AVYGNCHVFWHGRK-UHFFFAOYSA-N 1 1 184.243 -1.788 10 0 AAAEMO CCO[NH+]=C1NCC(O)CN1 575499009 352398313 /nfs/dbraw/zinc/39/83/13/352398313.db2.gz PMAQTHQEEFOITN-UHFFFAOYSA-N 1 1 159.189 -1.152 10 0 AAAEMO [NH3+]C1CC(N2C[C@H](O)C[C@@H]2CO)C1 575515948 352491908 /nfs/dbraw/zinc/49/19/08/352491908.db2.gz VZNXTWZUGKAYID-GEPGNKONSA-N 1 1 186.255 -1.096 10 0 AAAEMO [NH3+]C1CC(N2C[C@@H](O)C[C@H]2CO)C1 575515949 352491915 /nfs/dbraw/zinc/49/19/15/352491915.db2.gz VZNXTWZUGKAYID-PEBLOWIWSA-N 1 1 186.255 -1.096 10 0 AAAEMO [NH3+]C1CC(N2C[C@H](O)C[C@H]2CO)C1 575515945 352492062 /nfs/dbraw/zinc/49/20/62/352492062.db2.gz VZNXTWZUGKAYID-ABIFROTESA-N 1 1 186.255 -1.096 10 0 AAAEMO [NH3+]C1CC(N2C[C@@H](O)C[C@@H]2CO)C1 575515950 352492205 /nfs/dbraw/zinc/49/22/05/352492205.db2.gz VZNXTWZUGKAYID-YNTFGVKOSA-N 1 1 186.255 -1.096 10 0 AAAEMO Cn1nnc([C@@H]2C[C@H](O)C[NH2+]2)n1 575519113 352505387 /nfs/dbraw/zinc/50/53/87/352505387.db2.gz FWZYTDIEOAYRHC-WHFBIAKZSA-N 1 1 169.188 -1.395 10 0 AAAEMO Cn1nnc([C@H]2C[C@H](O)C[NH2+]2)n1 575519110 352505435 /nfs/dbraw/zinc/50/54/35/352505435.db2.gz FWZYTDIEOAYRHC-CRCLSJGQSA-N 1 1 169.188 -1.395 10 0 AAAEMO Cn1nnc(-c2nc(C[NH3+])no2)n1 575519063 352505526 /nfs/dbraw/zinc/50/55/26/352505526.db2.gz DRLNEKLLIIBFAV-UHFFFAOYSA-N 1 1 181.159 -1.281 10 0 AAAEMO Cn1nnc([C@@H]2C[C@@H](O)C[NH2+]2)n1 575519112 352505649 /nfs/dbraw/zinc/50/56/49/352505649.db2.gz FWZYTDIEOAYRHC-UHNVWZDZSA-N 1 1 169.188 -1.395 10 0 AAAEMO Cn1nnc([C@H]2C[C@@H](O)C[NH2+]2)n1 575519111 352505760 /nfs/dbraw/zinc/50/57/60/352505760.db2.gz FWZYTDIEOAYRHC-RFZPGFLSSA-N 1 1 169.188 -1.395 10 0 AAAEMO C[C@H](CN)[NH2+][C@@H]1CCNC1=O 575524371 352529480 /nfs/dbraw/zinc/52/94/80/352529480.db2.gz HRHHDKSGXWLTNV-PHDIDXHHSA-N 1 1 157.217 -1.188 10 0 AAAEMO C[C@H](CN)[NH2+][C@H]1CCNC1=O 575524372 352529518 /nfs/dbraw/zinc/52/95/18/352529518.db2.gz HRHHDKSGXWLTNV-RITPCOANSA-N 1 1 157.217 -1.188 10 0 AAAEMO C[C@@H](CN)[NH2+][C@H]1CCNC1=O 575524373 352529749 /nfs/dbraw/zinc/52/97/49/352529749.db2.gz HRHHDKSGXWLTNV-WDSKDSINSA-N 1 1 157.217 -1.188 10 0 AAAEMO C[C@@H](CN)[NH2+][C@@H]1CCNC1=O 575524370 352529815 /nfs/dbraw/zinc/52/98/15/352529815.db2.gz HRHHDKSGXWLTNV-NTSWFWBYSA-N 1 1 157.217 -1.188 10 0 AAAEMO O=C1NCC[C@@H]1[NH2+]C1COC1 575524449 352530472 /nfs/dbraw/zinc/53/04/72/352530472.db2.gz KVGUOBQMCHDKCL-LURJTMIESA-N 1 1 156.185 -1.137 10 0 AAAEMO O=C1NCC[C@H]1[NH2+]C1COC1 575524453 352530712 /nfs/dbraw/zinc/53/07/12/352530712.db2.gz KVGUOBQMCHDKCL-ZCFIWIBFSA-N 1 1 156.185 -1.137 10 0 AAAEMO CN1C(=O)N=NC1CNC(N)=[NH2+] 575525320 352534292 /nfs/dbraw/zinc/53/42/92/352534292.db2.gz IJENIJUENMFHQR-UHFFFAOYSA-N 1 1 170.176 -1.496 10 0 AAAEMO [NH3+]C1CN(Cc2nnc[nH]2)C1 575527828 352545314 /nfs/dbraw/zinc/54/53/14/352545314.db2.gz MBOHVWLOCXZZRM-UHFFFAOYSA-N 1 1 153.189 -1.052 10 0 AAAEMO O[C@H]1CC[C@H]1[N@@H+]1CCNC[C@@H](O)C1 575536598 352585043 /nfs/dbraw/zinc/58/50/43/352585043.db2.gz CKKSTMZRAAHOFI-HLTSFMKQSA-N 1 1 186.255 -1.224 10 0 AAAEMO O[C@H]1CC[C@H]1[N@H+]1CCNC[C@@H](O)C1 575536598 352585046 /nfs/dbraw/zinc/58/50/46/352585046.db2.gz CKKSTMZRAAHOFI-HLTSFMKQSA-N 1 1 186.255 -1.224 10 0 AAAEMO O[C@@H]1CNCC[N@@H+]([C@@H]2CC[C@H]2O)C1 575536601 352585429 /nfs/dbraw/zinc/58/54/29/352585429.db2.gz CKKSTMZRAAHOFI-IWSPIJDZSA-N 1 1 186.255 -1.224 10 0 AAAEMO O[C@@H]1CNCC[N@H+]([C@@H]2CC[C@H]2O)C1 575536601 352585433 /nfs/dbraw/zinc/58/54/33/352585433.db2.gz CKKSTMZRAAHOFI-IWSPIJDZSA-N 1 1 186.255 -1.224 10 0 AAAEMO O[C@@H]1CNCC[N@@H+]([C@H]2CC[C@H]2O)C1 575536599 352585559 /nfs/dbraw/zinc/58/55/59/352585559.db2.gz CKKSTMZRAAHOFI-HRDYMLBCSA-N 1 1 186.255 -1.224 10 0 AAAEMO O[C@@H]1CNCC[N@H+]([C@H]2CC[C@H]2O)C1 575536599 352585564 /nfs/dbraw/zinc/58/55/64/352585564.db2.gz CKKSTMZRAAHOFI-HRDYMLBCSA-N 1 1 186.255 -1.224 10 0 AAAEMO O[C@H]1CC[C@@H]1[N@@H+]1CCNC[C@@H](O)C1 575536602 352585648 /nfs/dbraw/zinc/58/56/48/352585648.db2.gz CKKSTMZRAAHOFI-VGMNWLOBSA-N 1 1 186.255 -1.224 10 0 AAAEMO O[C@H]1CC[C@@H]1[N@H+]1CCNC[C@@H](O)C1 575536602 352585652 /nfs/dbraw/zinc/58/56/52/352585652.db2.gz CKKSTMZRAAHOFI-VGMNWLOBSA-N 1 1 186.255 -1.224 10 0 AAAEMO O=S1(=O)CC([NH2+][C@@H]2CC[C@@H]2O)C1 575542168 352610120 /nfs/dbraw/zinc/61/01/20/352610120.db2.gz NKEWBYNYTISBBT-RQJHMYQMSA-N 1 1 191.252 -1.104 10 0 AAAEMO O=S1(=O)CC([NH2+][C@H]2CC[C@H]2O)C1 575542167 352610147 /nfs/dbraw/zinc/61/01/47/352610147.db2.gz NKEWBYNYTISBBT-NKWVEPMBSA-N 1 1 191.252 -1.104 10 0 AAAEMO O=S1(=O)CC([NH2+][C@H]2CC[C@@H]2O)C1 575542166 352610174 /nfs/dbraw/zinc/61/01/74/352610174.db2.gz NKEWBYNYTISBBT-BQBZGAKWSA-N 1 1 191.252 -1.104 10 0 AAAEMO CC[C@@H]1C[NH2+]CCN1S(N)(=O)=O 575547307 352628269 /nfs/dbraw/zinc/62/82/69/352628269.db2.gz ZIDXVQSIWVKEPA-ZCFIWIBFSA-N 1 1 193.272 -1.126 10 0 AAAEMO CC[C@H]1C[NH2+]CCN1S(N)(=O)=O 575547302 352628371 /nfs/dbraw/zinc/62/83/71/352628371.db2.gz ZIDXVQSIWVKEPA-LURJTMIESA-N 1 1 193.272 -1.126 10 0 AAAEMO CNC(=O)[C@@H]1C[NH2+]CCN1C=O 575552954 352646887 /nfs/dbraw/zinc/64/68/87/352646887.db2.gz LSDZNVKZWRRUHA-LURJTMIESA-N 1 1 171.200 -1.837 10 0 AAAEMO CNC(=O)[C@H]1C[NH2+]CCN1C=O 575552955 352647108 /nfs/dbraw/zinc/64/71/08/352647108.db2.gz LSDZNVKZWRRUHA-ZCFIWIBFSA-N 1 1 171.200 -1.837 10 0 AAAEMO NCC(C[NH3+])NC=O 575553586 352649166 /nfs/dbraw/zinc/64/91/66/352649166.db2.gz AKHPZEDCKKKARB-UHFFFAOYSA-N 1 1 117.152 -1.982 10 0 AAAEMO NC(=O)[C@@H]1C[NH2+]CCN1C=O 575554435 352652388 /nfs/dbraw/zinc/65/23/88/352652388.db2.gz RYGGXSREPCEVOM-YFKPBYRVSA-N 1 1 157.173 -2.098 10 0 AAAEMO NC(=O)[C@H]1C[NH2+]CCN1C=O 575554432 352652664 /nfs/dbraw/zinc/65/26/64/352652664.db2.gz RYGGXSREPCEVOM-RXMQYKEDSA-N 1 1 157.173 -2.098 10 0 AAAEMO NC(=O)c1noc(C2(O)C[NH2+]C2)n1 575556018 352658491 /nfs/dbraw/zinc/65/84/91/352658491.db2.gz FSWPUDFJTBUIOU-UHFFFAOYSA-N 1 1 184.155 -2.041 10 0 AAAEMO CN(C)c1noc(C2(O)C[NH2+]C2)n1 575558803 352669587 /nfs/dbraw/zinc/66/95/87/352669587.db2.gz SQQDLLSSERADQN-UHFFFAOYSA-N 1 1 184.199 -1.074 10 0 AAAEMO O=C1NCC[C@@H]1[NH+]1CC(CO)C1 575559118 352671531 /nfs/dbraw/zinc/67/15/31/352671531.db2.gz XSNWMKMSCXRLLZ-ZETCQYMHSA-N 1 1 170.212 -1.201 10 0 AAAEMO O=C1NCC[C@H]1[NH+]1CC(CO)C1 575559115 352671548 /nfs/dbraw/zinc/67/15/48/352671548.db2.gz XSNWMKMSCXRLLZ-SSDOTTSWSA-N 1 1 170.212 -1.201 10 0 AAAEMO Cc1nc(C2(O)C[NH2+]C2)n[nH]1 575563946 352693736 /nfs/dbraw/zinc/69/37/36/352693736.db2.gz WZNKGIBILZQMCJ-UHFFFAOYSA-N 1 1 154.173 -1.096 10 0 AAAEMO C[C@H]([NH2+][C@@H]1CNOC1)C(N)=O 575565605 352702137 /nfs/dbraw/zinc/70/21/37/352702137.db2.gz CJHAOGXLVQMSKJ-CRCLSJGQSA-N 1 1 159.189 -1.647 10 0 AAAEMO C[C@@H]([NH2+][C@@H]1CNOC1)C(N)=O 575565608 352702207 /nfs/dbraw/zinc/70/22/07/352702207.db2.gz CJHAOGXLVQMSKJ-RFZPGFLSSA-N 1 1 159.189 -1.647 10 0 AAAEMO C[C@H]([NH2+][C@H]1CNOC1)C(N)=O 575565611 352702263 /nfs/dbraw/zinc/70/22/63/352702263.db2.gz CJHAOGXLVQMSKJ-WHFBIAKZSA-N 1 1 159.189 -1.647 10 0 AAAEMO C[C@@H]([NH2+][C@H]1CNOC1)C(N)=O 575565609 352702303 /nfs/dbraw/zinc/70/23/03/352702303.db2.gz CJHAOGXLVQMSKJ-UHNVWZDZSA-N 1 1 159.189 -1.647 10 0 AAAEMO CNC(=O)C[NH2+][C@@H]1CNOC1 575568343 352716368 /nfs/dbraw/zinc/71/63/68/352716368.db2.gz FMWJPZUXIIUORX-RXMQYKEDSA-N 1 1 159.189 -1.775 10 0 AAAEMO CNC(=O)C[NH2+][C@H]1CNOC1 575568351 352716434 /nfs/dbraw/zinc/71/64/34/352716434.db2.gz FMWJPZUXIIUORX-YFKPBYRVSA-N 1 1 159.189 -1.775 10 0 AAAEMO NC(=O)C[NH2+][C@H]1CNOC1 575570824 352728186 /nfs/dbraw/zinc/72/81/86/352728186.db2.gz MFAAYAINAPSOSC-BYPYZUCNSA-N 1 1 145.162 -2.035 10 0 AAAEMO NC(=O)C[NH2+][C@@H]1CNOC1 575570836 352728281 /nfs/dbraw/zinc/72/82/81/352728281.db2.gz MFAAYAINAPSOSC-SCSAIBSYSA-N 1 1 145.162 -2.035 10 0 AAAEMO CN1CC([NH2+][C@H]2CNOC2)C1 575572365 352736116 /nfs/dbraw/zinc/73/61/16/352736116.db2.gz SXKOEBYPMJMXJS-LURJTMIESA-N 1 1 157.217 -1.207 10 0 AAAEMO CN1CC([NH2+][C@@H]2CNOC2)C1 575572367 352736181 /nfs/dbraw/zinc/73/61/81/352736181.db2.gz SXKOEBYPMJMXJS-ZCFIWIBFSA-N 1 1 157.217 -1.207 10 0 AAAEMO NC(=O)NC(=O)c1cc(C[NH3+])on1 575573421 352741747 /nfs/dbraw/zinc/74/17/47/352741747.db2.gz VMOGGBMMAGCSGO-UHFFFAOYSA-N 1 1 184.155 -1.058 10 0 AAAEMO O=C1NCC[C@@H]1[NH2+][C@@H]1CNOC1 575576090 352754814 /nfs/dbraw/zinc/75/48/14/352754814.db2.gz PQWCNPXVCIMVKZ-RITPCOANSA-N 1 1 171.200 -1.632 10 0 AAAEMO O=C1NCC[C@@H]1[NH2+][C@H]1CNOC1 575576092 352754842 /nfs/dbraw/zinc/75/48/42/352754842.db2.gz PQWCNPXVCIMVKZ-WDSKDSINSA-N 1 1 171.200 -1.632 10 0 AAAEMO O=C1NCC[C@H]1[NH2+][C@@H]1CNOC1 575576089 352754856 /nfs/dbraw/zinc/75/48/56/352754856.db2.gz PQWCNPXVCIMVKZ-PHDIDXHHSA-N 1 1 171.200 -1.632 10 0 AAAEMO O=C1NCC[C@H]1[NH2+][C@H]1CNOC1 575576056 352754885 /nfs/dbraw/zinc/75/48/85/352754885.db2.gz PQWCNPXVCIMVKZ-NTSWFWBYSA-N 1 1 171.200 -1.632 10 0 AAAEMO CN1CCN[C@@H](C(=[NH2+])NO)C1 575585835 352804265 /nfs/dbraw/zinc/80/42/65/352804265.db2.gz YABLMBXNGAIPPY-RXMQYKEDSA-N 1 1 158.205 -1.154 10 0 AAAEMO CN1CCN[C@H](C(=[NH2+])NO)C1 575585836 352804564 /nfs/dbraw/zinc/80/45/64/352804564.db2.gz YABLMBXNGAIPPY-YFKPBYRVSA-N 1 1 158.205 -1.154 10 0 AAAEMO [NH3+]CCN[C@H]1CCOC[C@@H]1O 575588340 352817470 /nfs/dbraw/zinc/81/74/70/352817470.db2.gz JBFPBLSUUVVDQU-BQBZGAKWSA-N 1 1 160.217 -1.316 10 0 AAAEMO [NH3+]CCN[C@@H]1CCOC[C@@H]1O 575588351 352817461 /nfs/dbraw/zinc/81/74/61/352817461.db2.gz JBFPBLSUUVVDQU-RQJHMYQMSA-N 1 1 160.217 -1.316 10 0 AAAEMO [NH3+]CCN[C@@H]1CCOC[C@H]1O 575588349 352817801 /nfs/dbraw/zinc/81/78/01/352817801.db2.gz JBFPBLSUUVVDQU-RNFRBKRXSA-N 1 1 160.217 -1.316 10 0 AAAEMO [NH3+]CCN[C@H]1CCOC[C@H]1O 575588347 352817877 /nfs/dbraw/zinc/81/78/77/352817877.db2.gz JBFPBLSUUVVDQU-NKWVEPMBSA-N 1 1 160.217 -1.316 10 0 AAAEMO C[C@H]1CC[N@H+]1C[C@@H](N)C(N)=O 575590380 352827743 /nfs/dbraw/zinc/82/77/43/352827743.db2.gz HEKUGJQUUYCGCL-NTSWFWBYSA-N 1 1 157.217 -1.107 10 0 AAAEMO C[C@@H]1CC[N@H+]1C[C@H](N)C(N)=O 575590382 352827794 /nfs/dbraw/zinc/82/77/94/352827794.db2.gz HEKUGJQUUYCGCL-RITPCOANSA-N 1 1 157.217 -1.107 10 0 AAAEMO C[C@H]1CC[N@H+]1C[C@H](N)C(N)=O 575590383 352827868 /nfs/dbraw/zinc/82/78/68/352827868.db2.gz HEKUGJQUUYCGCL-WDSKDSINSA-N 1 1 157.217 -1.107 10 0 AAAEMO C[C@@H]1CC[N@H+]1C[C@@H](N)C(N)=O 575590381 352828077 /nfs/dbraw/zinc/82/80/77/352828077.db2.gz HEKUGJQUUYCGCL-PHDIDXHHSA-N 1 1 157.217 -1.107 10 0 AAAEMO O[C@H]1CNCC[N@@H+]([C@@H]2CC[C@H]2O)C1 575593365 352842944 /nfs/dbraw/zinc/84/29/44/352842944.db2.gz CKKSTMZRAAHOFI-DJLDLDEBSA-N 1 1 186.255 -1.224 10 0 AAAEMO O[C@H]1CNCC[N@H+]([C@@H]2CC[C@H]2O)C1 575593365 352842946 /nfs/dbraw/zinc/84/29/46/352842946.db2.gz CKKSTMZRAAHOFI-DJLDLDEBSA-N 1 1 186.255 -1.224 10 0 AAAEMO Cn1cc(N)n(C)/c1=[NH+]/N 165328798 371678023 /nfs/dbraw/zinc/67/80/23/371678023.db2.gz YEHCCFGYOOUNTN-VMPITWQZSA-N 1 1 141.178 -1.280 10 0 AAAEMO O=C1C[C@H]([N@@H+]2CCC[C@H](O)C2)C(=O)N1 227370368 371719727 /nfs/dbraw/zinc/71/97/27/371719727.db2.gz RHRAVCVFKNWXQD-BQBZGAKWSA-N 1 1 198.222 -1.142 10 0 AAAEMO O=C1C[C@H]([N@H+]2CCC[C@H](O)C2)C(=O)N1 227370368 371719731 /nfs/dbraw/zinc/71/97/31/371719731.db2.gz RHRAVCVFKNWXQD-BQBZGAKWSA-N 1 1 198.222 -1.142 10 0 AAAEMO C[C@H](CO)[N@@H+]1CCNC[C@@H](O)C1 307212484 371776912 /nfs/dbraw/zinc/77/69/12/371776912.db2.gz VVPJQPQZVOEALT-HTQZYQBOSA-N 1 1 174.244 -1.367 10 0 AAAEMO C[C@H](CO)[N@H+]1CCNC[C@@H](O)C1 307212484 371776920 /nfs/dbraw/zinc/77/69/20/371776920.db2.gz VVPJQPQZVOEALT-HTQZYQBOSA-N 1 1 174.244 -1.367 10 0 AAAEMO CN1CC2(CNCC[NH2+]2)C1 498036642 371816566 /nfs/dbraw/zinc/81/65/66/371816566.db2.gz QUZUTKZGXLOEMY-UHFFFAOYSA-N 1 1 141.218 -1.137 10 0 AAAEMO CC1(C(N)=O)C[NH+]([C@@H]2CCNC2=O)C1 645957762 371971476 /nfs/dbraw/zinc/97/14/76/371971476.db2.gz BKDQYQJIIXXIEW-ZCFIWIBFSA-N 1 1 197.238 -1.318 10 0 AAAEMO CCNC(=O)C[NH+]1CC(C)(C(N)=O)C1 645956771 371972172 /nfs/dbraw/zinc/97/21/72/371972172.db2.gz GIWTZODGJDNQNJ-UHFFFAOYSA-N 1 1 199.254 -1.070 10 0 AAAEMO CC1(C(N)=O)C[NH+]([C@H]2CCNC2=O)C1 645957761 371973186 /nfs/dbraw/zinc/97/31/86/371973186.db2.gz BKDQYQJIIXXIEW-LURJTMIESA-N 1 1 197.238 -1.318 10 0 AAAEMO [NH3+]CCN1CCN2C(=O)N=NC2C1 647989029 375684158 /nfs/dbraw/zinc/68/41/58/375684158.db2.gz ABWKBUZGGJSEPY-UHFFFAOYSA-N 1 1 183.215 -1.242 10 0 AAAEMO NC(=O)CNC(=O)CC(F)(F)C[NH3+] 653070751 409363460 /nfs/dbraw/zinc/36/34/60/409363460.db2.gz IHRYDKJHLAUCBI-UHFFFAOYSA-N 1 1 195.169 -1.428 10 0 AAAEMO CN(CC1C[NH+](C)C1)S(N)(=O)=O 657125166 409458104 /nfs/dbraw/zinc/45/81/04/409458104.db2.gz ZKQLOJQSQMJFPW-UHFFFAOYSA-N 1 1 193.272 -1.317 10 0 AAAEMO CC[C@H](NC(=O)C[NH+](C)C)C(N)=O 308424465 409722369 /nfs/dbraw/zinc/72/23/69/409722369.db2.gz VSYGTXKEZHHPCW-LURJTMIESA-N 1 1 187.243 -1.072 10 0 AAAEMO CC[NH2+]CCNC(=O)[C@H](N)COC 308605033 409739286 /nfs/dbraw/zinc/73/92/86/409739286.db2.gz BNELTKZLDKWOAF-SSDOTTSWSA-N 1 1 189.259 -1.314 10 0 AAAEMO COC[C@@H](N)C(=O)N(C)CCC[NH3+] 308684340 409750438 /nfs/dbraw/zinc/75/04/38/409750438.db2.gz YUDUWJJQFMFLCD-SSDOTTSWSA-N 1 1 189.259 -1.233 10 0 AAAEMO C[C@H]1[C@@H]([NH3+])CCN1C(=O)C1(O)CNC1 662779989 409754705 /nfs/dbraw/zinc/75/47/05/409754705.db2.gz WDBKUOAMOHWGGU-BQBZGAKWSA-N 1 1 199.254 -1.731 10 0 AAAEMO C[C@H]([NH3+])[C@@H](C)NC(=O)C1(O)CNC1 662783987 409757726 /nfs/dbraw/zinc/75/77/26/409757726.db2.gz OEZZVNQQPCXWKL-NTSWFWBYSA-N 1 1 187.243 -1.827 10 0 AAAEMO C[C@H](NC(=O)C1(O)CNC1)[C@@H](C)[NH3+] 662783989 409757743 /nfs/dbraw/zinc/75/77/43/409757743.db2.gz OEZZVNQQPCXWKL-RITPCOANSA-N 1 1 187.243 -1.827 10 0 AAAEMO C[C@@H]([NH3+])[C@@H](C)NC(=O)C1(O)CNC1 662783988 409758442 /nfs/dbraw/zinc/75/84/42/409758442.db2.gz OEZZVNQQPCXWKL-PHDIDXHHSA-N 1 1 187.243 -1.827 10 0 AAAEMO C[C@H]([NH3+])[C@H](C)NC(=O)C1(O)CNC1 662783990 409758592 /nfs/dbraw/zinc/75/85/92/409758592.db2.gz OEZZVNQQPCXWKL-WDSKDSINSA-N 1 1 187.243 -1.827 10 0 AAAEMO COC[C@@H](C(N)=O)[N@H+](C)C[C@@H](C)O 378848688 409804419 /nfs/dbraw/zinc/80/44/19/409804419.db2.gz CCTKKJHVHQAGHE-RQJHMYQMSA-N 1 1 190.243 -1.201 10 0 AAAEMO COC[C@@H](C(N)=O)[N@@H+](C)C[C@@H](C)O 378848688 409804423 /nfs/dbraw/zinc/80/44/23/409804423.db2.gz CCTKKJHVHQAGHE-RQJHMYQMSA-N 1 1 190.243 -1.201 10 0 AAAEMO COC[C@@H](C(N)=O)[N@H+](C)C[C@H](C)O 378848687 409804936 /nfs/dbraw/zinc/80/49/36/409804936.db2.gz CCTKKJHVHQAGHE-BQBZGAKWSA-N 1 1 190.243 -1.201 10 0 AAAEMO COC[C@@H](C(N)=O)[N@@H+](C)C[C@H](C)O 378848687 409804942 /nfs/dbraw/zinc/80/49/42/409804942.db2.gz CCTKKJHVHQAGHE-BQBZGAKWSA-N 1 1 190.243 -1.201 10 0 AAAEMO NC(=O)CC(=O)NCC(F)(F)C[NH3+] 379597735 409856697 /nfs/dbraw/zinc/85/66/97/409856697.db2.gz GTFQCIBSLLZHLA-UHFFFAOYSA-N 1 1 195.169 -1.428 10 0 AAAEMO COC[C@@H](N)C(=O)N(C)[C@H](C)C[NH3+] 379634131 409859016 /nfs/dbraw/zinc/85/90/16/409859016.db2.gz QAZDSIDWWDBAPL-RNFRBKRXSA-N 1 1 189.259 -1.234 10 0 AAAEMO COC[C@@H](N)C(=O)N(C)[C@@H](C)C[NH3+] 379634130 409861275 /nfs/dbraw/zinc/86/12/75/409861275.db2.gz QAZDSIDWWDBAPL-NKWVEPMBSA-N 1 1 189.259 -1.234 10 0 AAAEMO COC[C@@H](C(N)=O)[N@@H+](C)CCCO 393467220 409985188 /nfs/dbraw/zinc/98/51/88/409985188.db2.gz CLGCLSHYGHKDOU-ZETCQYMHSA-N 1 1 190.243 -1.199 10 0 AAAEMO COC[C@@H](C(N)=O)[N@H+](C)CCCO 393467220 409985180 /nfs/dbraw/zinc/98/51/80/409985180.db2.gz CLGCLSHYGHKDOU-ZETCQYMHSA-N 1 1 190.243 -1.199 10 0 AAAEMO Nc1noc(C2(O)C[NH2+]C2)n1 575557907 410100733 /nfs/dbraw/zinc/10/07/33/410100733.db2.gz PTXCJOUXYITVKK-UHFFFAOYSA-N 1 1 156.145 -1.557 10 0 AAAEMO O[C@H]1CC[N@H+]2C[C@@H](O)[C@H](O)[C@@H](O)[C@H]12 16953164 572086786 /nfs/dbraw/zinc/08/67/86/572086786.db2.gz JDVVGAQPNNXQDW-BJNUKLAGSA-N 1 1 189.211 -2.482 10 0 AAAEMO C[C@@H]1C[C@H](O)[C@H]2[C@@H](O)[C@@H](O)C[N@H+]2C1 45357703 572528781 /nfs/dbraw/zinc/52/87/81/572528781.db2.gz LPPRKLJRXQSTSW-QVWMKHDWSA-N 1 1 187.239 -1.207 10 0 AAAEMO C[C@H](CC[NH3+])[N@H+]1C[C@H](O)[C@H](O)C1 235438008 572996248 /nfs/dbraw/zinc/99/62/48/572996248.db2.gz SHJOXLBOUMOFIN-PRJMDXOYSA-N 1 1 174.244 -1.239 10 0 AAAEMO C[C@H](CC[NH3+])N1C[C@H](O)[C@H](O)C1 235438008 572996255 /nfs/dbraw/zinc/99/62/55/572996255.db2.gz SHJOXLBOUMOFIN-PRJMDXOYSA-N 1 1 174.244 -1.239 10 0 AAAEMO O[C@@H]1[NH2+]CCO1 113519557 573011510 /nfs/dbraw/zinc/01/15/10/573011510.db2.gz VQBYQQAWHSCZET-VKHMYHEASA-N 1 1 89.094 -1.118 10 0 AAAEMO C[C@H](CN)NC(N)=[NH2+] 104638436 573106097 /nfs/dbraw/zinc/10/60/97/573106097.db2.gz UJBYJDDYOVEIGI-GSVOUGTGSA-N 1 1 116.168 -1.183 10 0 AAAEMO CC[C@@H]1C(=O)NC[C@H]2C[NH2+]CC(=O)N21 258539148 573151176 /nfs/dbraw/zinc/15/11/76/573151176.db2.gz GWFYDYQPXLRAKK-RNFRBKRXSA-N 1 1 197.238 -1.305 10 0 AAAEMO N[C@@H](CO)[C@H]1CC[NH2+]C1 257961078 573184050 /nfs/dbraw/zinc/18/40/50/573184050.db2.gz BGTICUTYPNIVPF-WDSKDSINSA-N 1 1 130.191 -1.085 10 0 AAAEMO C[C@]1(C(N)=O)CNC(=O)CC[NH2+]1 215445677 573184575 /nfs/dbraw/zinc/18/45/75/573184575.db2.gz RVEPGXDUQKWIRZ-SSDOTTSWSA-N 1 1 171.200 -1.660 10 0 AAAEMO CN[C@@H](O)[C@@H](O)[NH2+]C 104699385 573200134 /nfs/dbraw/zinc/20/01/34/573200134.db2.gz DBODEDUTBNVOFJ-ZXZARUISSA-N 1 1 120.152 -1.938 10 0 AAAEMO CN1CCn2c1[nH+]c(N)nc2=N 238314810 573237253 /nfs/dbraw/zinc/23/72/53/573237253.db2.gz VPENOIPIMAEMDL-UHFFFAOYSA-N 1 1 166.188 -1.210 10 0 AAAEMO CNC(=O)C[N@H+](C)C[C@@H](O)COC 50117427 573239554 /nfs/dbraw/zinc/23/95/54/573239554.db2.gz VOPTXDZVZJGIMS-SSDOTTSWSA-N 1 1 190.243 -1.329 10 0 AAAEMO CNC(=O)C[N@@H+](C)C[C@@H](O)COC 50117427 573239558 /nfs/dbraw/zinc/23/95/58/573239558.db2.gz VOPTXDZVZJGIMS-SSDOTTSWSA-N 1 1 190.243 -1.329 10 0 AAAEMO CN1C[C@@H](O)C[NH2+]CC1=O 238318533 573251992 /nfs/dbraw/zinc/25/19/92/573251992.db2.gz SQCGBJHXDXODEZ-YFKPBYRVSA-N 1 1 144.174 -1.591 10 0 AAAEMO Cn1cc[nH+]c1N1C[C@@H](O)[C@H](O)C1 236078443 573271322 /nfs/dbraw/zinc/27/13/22/573271322.db2.gz QXNSWKCMJRBJFN-RNFRBKRXSA-N 1 1 183.211 -1.038 10 0 AAAEMO Cn1cc[nH+]c1N1C[C@H](O)[C@@H](O)C1 236078474 573271366 /nfs/dbraw/zinc/27/13/66/573271366.db2.gz QXNSWKCMJRBJFN-BQBZGAKWSA-N 1 1 183.211 -1.038 10 0 AAAEMO Cn1cc[nH+]c1N1C[C@H](O)[C@H](O)C1 236078488 573274035 /nfs/dbraw/zinc/27/40/35/573274035.db2.gz QXNSWKCMJRBJFN-KNVOCYPGSA-N 1 1 183.211 -1.038 10 0 AAAEMO CCC[NH2+]C1(C(N)=O)CNC1 86161359 573276290 /nfs/dbraw/zinc/27/62/90/573276290.db2.gz USEHZLXOOUXKDR-UHFFFAOYSA-N 1 1 157.217 -1.187 10 0 AAAEMO Cn1nnc(C[C@@H]([NH3+])c2cn[nH]n2)n1 236115858 573294353 /nfs/dbraw/zinc/29/43/53/573294353.db2.gz YKXNKHKAMWYLSB-SCSAIBSYSA-N 1 1 194.202 -1.429 10 0 AAAEMO C[NH2+][C@H]1C(=O)N(C)[C@@H]1C(=O)OC 238339115 573303563 /nfs/dbraw/zinc/30/35/63/573303563.db2.gz LAGBWDHXBREFFV-UHNVWZDZSA-N 1 1 172.184 -1.412 10 0 AAAEMO CN1CCN(C[C@@H]([NH3+])CO)CC1 74309484 573314992 /nfs/dbraw/zinc/31/49/92/573314992.db2.gz KGNPUZQWTSBBTD-MRVPVSSYSA-N 1 1 173.260 -1.447 10 0 AAAEMO CN1CCN(C[C@H]([NH3+])CO)CC1 74309482 573315114 /nfs/dbraw/zinc/31/51/14/573315114.db2.gz KGNPUZQWTSBBTD-QMMMGPOBSA-N 1 1 173.260 -1.447 10 0 AAAEMO NC(=O)NCC[NH2+][C@H]1CCCNC1 132640217 573324924 /nfs/dbraw/zinc/32/49/24/573324924.db2.gz LDTNNTKZMWCQRQ-ZETCQYMHSA-N 1 1 186.259 -1.004 10 0 AAAEMO CO[C@@H]1OC[C@H]([NH3+])[C@@H](N)[C@@H]1O 238343206 573325815 /nfs/dbraw/zinc/32/58/15/573325815.db2.gz WHKXNSSYORIZTA-BGPJRJDNSA-N 1 1 162.189 -1.995 10 0 AAAEMO NC(=O)NCCNC1CC[NH2+]CC1 132645167 573325857 /nfs/dbraw/zinc/32/58/57/573325857.db2.gz ACYGLNHZPFDRDB-UHFFFAOYSA-N 1 1 186.259 -1.004 10 0 AAAEMO NC(=O)NCC[NH2+][C@@H]1CCCNC1 132640428 573326784 /nfs/dbraw/zinc/32/67/84/573326784.db2.gz LDTNNTKZMWCQRQ-SSDOTTSWSA-N 1 1 186.259 -1.004 10 0 AAAEMO [NH3+]Cc1nc2n(n1)CC(=O)N2 258002643 573331250 /nfs/dbraw/zinc/33/12/50/573331250.db2.gz LZOVFMNJDSSQGP-UHFFFAOYSA-N 1 1 153.145 -1.311 10 0 AAAEMO Cn1nnc(Cn2cnc(C[NH3+])n2)n1 236164022 573331810 /nfs/dbraw/zinc/33/18/10/573331810.db2.gz WGJNWYCCAOOIBC-UHFFFAOYSA-N 1 1 194.202 -1.691 10 0 AAAEMO CO[C@H]1[C@@H]2[C@H](O)CC[N@@H+]2C[C@H]1O 238359993 573334307 /nfs/dbraw/zinc/33/43/07/573334307.db2.gz KCWSTJQKNSTWRN-OOJXKGFFSA-N 1 1 173.212 -1.189 10 0 AAAEMO C[C@@H](O)CC[N@@H+](C)C[C@H](N)C(N)=O 253037622 573342255 /nfs/dbraw/zinc/34/22/55/573342255.db2.gz YKZBFDFWARIROQ-RQJHMYQMSA-N 1 1 189.259 -1.498 10 0 AAAEMO NC[C@H]([NH3+])[C@H]1CCS(=O)(=O)C1 258306052 573342453 /nfs/dbraw/zinc/34/24/53/573342453.db2.gz WVGAYALHOGJSQH-WDSKDSINSA-N 1 1 178.257 -1.293 10 0 AAAEMO NC[C@@H]([NH3+])[C@H]1CCS(=O)(=O)C1 258306046 573342498 /nfs/dbraw/zinc/34/24/98/573342498.db2.gz WVGAYALHOGJSQH-NTSWFWBYSA-N 1 1 178.257 -1.293 10 0 AAAEMO CN(C)C(=O)C[N@H+](C)C[C@@H](O)CO 308358046 573347532 /nfs/dbraw/zinc/34/75/32/573347532.db2.gz LGGUGIFQDGKJQX-SSDOTTSWSA-N 1 1 190.243 -1.640 10 0 AAAEMO CN(C)C(=O)C[N@@H+](C)C[C@@H](O)CO 308358046 573347536 /nfs/dbraw/zinc/34/75/36/573347536.db2.gz LGGUGIFQDGKJQX-SSDOTTSWSA-N 1 1 190.243 -1.640 10 0 AAAEMO NCC(=O)NCC(=O)N[C@H]1C[C@@H]1[NH3+] 308556988 573348146 /nfs/dbraw/zinc/34/81/46/573348146.db2.gz ZWEJPFGQKBVOEW-WHFBIAKZSA-N 1 1 186.215 -2.723 10 0 AAAEMO C[N@@H+]1CCN[C@@H](COCCO)C1 215173283 573361506 /nfs/dbraw/zinc/36/15/06/573361506.db2.gz ZPQWURQEMJIXPM-MRVPVSSYSA-N 1 1 174.244 -1.101 10 0 AAAEMO C[N@H+]1CCN[C@@H](COCCO)C1 215173283 573361512 /nfs/dbraw/zinc/36/15/12/573361512.db2.gz ZPQWURQEMJIXPM-MRVPVSSYSA-N 1 1 174.244 -1.101 10 0 AAAEMO C[NH2+]CN1CCCNCC1=O 258299286 573357966 /nfs/dbraw/zinc/35/79/66/573357966.db2.gz WHVMMBHVGCICKQ-UHFFFAOYSA-N 1 1 157.217 -1.015 10 0 AAAEMO C[N@H+]1CCN[C@H](COCCO)C1 215173236 573362269 /nfs/dbraw/zinc/36/22/69/573362269.db2.gz ZPQWURQEMJIXPM-QMMMGPOBSA-N 1 1 174.244 -1.101 10 0 AAAEMO COC(=O)[C@@H]1COC[C@@H]([NH3+])C1=O 107124164 573361853 /nfs/dbraw/zinc/36/18/53/573361853.db2.gz JTZOJAVCZNNVDJ-RFZPGFLSSA-N 1 1 173.168 -1.298 10 0 AAAEMO COC(=O)[C@H]1COC[C@@H]([NH3+])C1=O 107124167 573361874 /nfs/dbraw/zinc/36/18/74/573361874.db2.gz JTZOJAVCZNNVDJ-CRCLSJGQSA-N 1 1 173.168 -1.298 10 0 AAAEMO [NH3+]C[C@H](CO)NCCCO 117696223 573362071 /nfs/dbraw/zinc/36/20/71/573362071.db2.gz WMEKFAZSIOXGRW-ZCFIWIBFSA-N 1 1 148.206 -1.722 10 0 AAAEMO C[N@@H+]1CCN[C@H](COCCO)C1 215173236 573362263 /nfs/dbraw/zinc/36/22/63/573362263.db2.gz ZPQWURQEMJIXPM-QMMMGPOBSA-N 1 1 174.244 -1.101 10 0 AAAEMO C[C@H](C[N@H+]1C[C@H](O)[C@H](O)C1)C(N)=O 86331486 573366101 /nfs/dbraw/zinc/36/61/01/573366101.db2.gz VABOCCIHXCJWHV-QYNIQEEDSA-N 1 1 188.227 -1.855 10 0 AAAEMO C[C@@H](C[N@H+]1C[C@H](O)[C@H](O)C1)C(N)=O 86331485 573366691 /nfs/dbraw/zinc/36/66/91/573366691.db2.gz VABOCCIHXCJWHV-LYFYHCNISA-N 1 1 188.227 -1.855 10 0 AAAEMO COC[C@@H]([NH2+]Cc1cn[nH]c1)C(N)=O 308573046 573398648 /nfs/dbraw/zinc/39/86/48/573398648.db2.gz CPLFNPWXZAUDGC-SSDOTTSWSA-N 1 1 198.226 -1.000 10 0 AAAEMO COC[C@H]([NH2+]Cc1cn[nH]c1)C(N)=O 308573048 573398659 /nfs/dbraw/zinc/39/86/59/573398659.db2.gz CPLFNPWXZAUDGC-ZETCQYMHSA-N 1 1 198.226 -1.000 10 0 AAAEMO NC(=O)CN[C@@H]1CC[C@H]([NH3+])C1 86396738 573406726 /nfs/dbraw/zinc/40/67/26/573406726.db2.gz SHFLFUXDWUSLNT-NTSWFWBYSA-N 1 1 157.217 -1.059 10 0 AAAEMO [NH3+]C[C@@H](CO)NCCCCO 236213754 573406856 /nfs/dbraw/zinc/40/68/56/573406856.db2.gz PSBXMKCNSGUJTP-ZETCQYMHSA-N 1 1 162.233 -1.332 10 0 AAAEMO NC(=[NH2+])CCN1C[C@H](O)[C@H](O)C1 236214642 573412770 /nfs/dbraw/zinc/41/27/70/573412770.db2.gz MTAINAHMJJTHEL-OLQVQODUSA-N 1 1 173.216 -1.650 10 0 AAAEMO NC(=[NH2+])CCN1C[C@H](O)[C@@H](O)C1 236214539 573412952 /nfs/dbraw/zinc/41/29/52/573412952.db2.gz MTAINAHMJJTHEL-WDSKDSINSA-N 1 1 173.216 -1.650 10 0 AAAEMO CO[C@H]1O[C@H](C)[C@@H]([NH3+])[C@@H](N)[C@@H]1O 238382315 573413049 /nfs/dbraw/zinc/41/30/49/573413049.db2.gz NUNAVJPMFCZSNA-OVHBTUCOSA-N 1 1 176.216 -1.607 10 0 AAAEMO OC[C@@H]1CCC[N@@H+]1C[C@@H](O)CO 133713381 573420338 /nfs/dbraw/zinc/42/03/38/573420338.db2.gz UASUZKZYWDDGQT-JGVFFNPUSA-N 1 1 175.228 -1.204 10 0 AAAEMO CO[C@@H]1[C@@H](OC)[C@H](O)[C@H]([NH3+])C[C@H]1N 238391416 573424407 /nfs/dbraw/zinc/42/44/07/573424407.db2.gz BTZLFGKGSIRKOT-YQXRAVKXSA-N 1 1 190.243 -1.564 10 0 AAAEMO CO[C@@H]1[C@@H](O)[C@H](O)[C@H]([NH3+])C[C@H]1N 238391400 573424986 /nfs/dbraw/zinc/42/49/86/573424986.db2.gz NCNROZODCVIIKA-OVHBTUCOSA-N 1 1 176.216 -2.219 10 0 AAAEMO NC(=O)C[NH+]1CCC(NC=O)CC1 83145443 573427818 /nfs/dbraw/zinc/42/78/18/573427818.db2.gz KIGHHHYXTPKUPB-UHFFFAOYSA-N 1 1 185.227 -1.318 10 0 AAAEMO CNC(=O)C[NH+]1CCC(NC=O)CC1 83145267 573427739 /nfs/dbraw/zinc/42/77/39/573427739.db2.gz MFLLONNGNPFJEU-UHFFFAOYSA-N 1 1 199.254 -1.057 10 0 AAAEMO CN1CC[N@@H+](C)C[C@H]1CNC=O 83145989 573434809 /nfs/dbraw/zinc/43/48/09/573434809.db2.gz JCQQBSNZBDTLBA-MRVPVSSYSA-N 1 1 171.244 -1.022 10 0 AAAEMO NC(=O)C[N@H+]1CC[C@@H](C(N)=O)C1 144210589 573434852 /nfs/dbraw/zinc/43/48/52/573434852.db2.gz ATDMWVNLFDVELW-RXMQYKEDSA-N 1 1 171.200 -1.721 10 0 AAAEMO C[C@@H](O)[C@@H](O)C[NH2+]CCN 78443395 573457594 /nfs/dbraw/zinc/45/75/94/573457594.db2.gz XYLJEBNJMFXGJQ-RITPCOANSA-N 1 1 148.206 -1.724 10 0 AAAEMO C[C@@H](O)[C@H](O)C[NH2+]CCN 78443388 573457618 /nfs/dbraw/zinc/45/76/18/573457618.db2.gz XYLJEBNJMFXGJQ-PHDIDXHHSA-N 1 1 148.206 -1.724 10 0 AAAEMO C[C@H](C[NH3+])CN[C@H]1CCC(=O)NC1=O 308593167 573468528 /nfs/dbraw/zinc/46/85/28/573468528.db2.gz WVPRTYCICZMRNS-RQJHMYQMSA-N 1 1 199.254 -1.024 10 0 AAAEMO C[C@@H]([NH3+])C(=O)O[C@@H]1CC(=O)N1 238408977 573468773 /nfs/dbraw/zinc/46/87/73/573468773.db2.gz CIOVOLRGHYMAPL-NQXXGFSBSA-N 1 1 158.157 -1.277 10 0 AAAEMO C[N@H+]1CC[C@@H](CCNC(=O)C(N)=O)C1 258664102 573469429 /nfs/dbraw/zinc/46/94/29/573469429.db2.gz CAPPNNRVSQBKOC-SSDOTTSWSA-N 1 1 199.254 -1.070 10 0 AAAEMO C[C@@H](C[NH3+])CN[C@H]1CCC(=O)NC1=O 308593163 573469471 /nfs/dbraw/zinc/46/94/71/573469471.db2.gz WVPRTYCICZMRNS-BQBZGAKWSA-N 1 1 199.254 -1.024 10 0 AAAEMO C[C@@H]([NH3+])C(=O)O[C@H]1CC(=O)N1 238409026 573469729 /nfs/dbraw/zinc/46/97/29/573469729.db2.gz CIOVOLRGHYMAPL-WUJLRWPWSA-N 1 1 158.157 -1.277 10 0 AAAEMO C[N@H+]1C[C@H](O)C[C@@H]1C(N)=O 141125112 573470184 /nfs/dbraw/zinc/47/01/84/573470184.db2.gz GZHZTHKUUHODEO-RFZPGFLSSA-N 1 1 144.174 -1.463 10 0 AAAEMO CS(=O)(=O)C[C@H]1C[NH2+]CC1=O 257818392 573475523 /nfs/dbraw/zinc/47/55/23/573475523.db2.gz DYJOFFVAISKOQH-RXMQYKEDSA-N 1 1 177.225 -1.181 10 0 AAAEMO CS(=O)(=O)C[C@@H]1C[NH2+]CC1=O 257818394 573479308 /nfs/dbraw/zinc/47/93/08/573479308.db2.gz DYJOFFVAISKOQH-YFKPBYRVSA-N 1 1 177.225 -1.181 10 0 AAAEMO [NH3+]Cc1nnc(N2CCNC(=O)C2)o1 236276948 573485674 /nfs/dbraw/zinc/48/56/74/573485674.db2.gz QIRHFWNJWGSKEP-UHFFFAOYSA-N 1 1 197.198 -1.536 10 0 AAAEMO COC[C@@H]([NH2+][C@@H](C)C(N)=O)C(N)=O 308398225 573500886 /nfs/dbraw/zinc/50/08/86/573500886.db2.gz FUSLTKYAXCCNHZ-CRCLSJGQSA-N 1 1 189.215 -2.050 10 0 AAAEMO C[C@@H]1[C@@H](O)[C@H](O)C[N+]1=O 215251522 573519717 /nfs/dbraw/zinc/51/97/17/573519717.db2.gz CSHMPQSOMIQHHD-UOWFLXDJSA-N 1 1 131.131 -1.309 10 0 AAAEMO CCOC(=O)[C@H]([NH3+])[C@@H](O)COC 259499718 573546269 /nfs/dbraw/zinc/54/62/69/573546269.db2.gz ANKUPZTYHNUFMI-NTSWFWBYSA-N 1 1 177.200 -1.116 10 0 AAAEMO CS(=O)(=O)CC(=O)C[NH3+] 83553864 573549566 /nfs/dbraw/zinc/54/95/66/573549566.db2.gz XAUNQFWYUXQEFD-UHFFFAOYSA-N 1 1 151.187 -1.441 10 0 AAAEMO Nc1cc[nH+]c(N2C[C@H](O)[C@@H](O)C2)n1 236356255 573565351 /nfs/dbraw/zinc/56/53/51/573565351.db2.gz MDFXXWZBRKEERG-WDSKDSINSA-N 1 1 196.210 -1.399 10 0 AAAEMO COC[C@@H](N)C(=O)NC[C@H](C)C[NH3+] 308634590 573573645 /nfs/dbraw/zinc/57/36/45/573573645.db2.gz BYZMFZVNIIGZGY-RNFRBKRXSA-N 1 1 189.259 -1.329 10 0 AAAEMO NC(=O)[C@@H]1C[C@H](O)C[N@H+]1CCCO 308401428 573577168 /nfs/dbraw/zinc/57/71/68/573577168.db2.gz IPSYAVBRPDKOMO-BQBZGAKWSA-N 1 1 188.227 -1.711 10 0 AAAEMO CN1CCN([C@@H](CO)CC[NH3+])CC1 82391605 573577605 /nfs/dbraw/zinc/57/76/05/573577605.db2.gz TWODBALBPXSRCT-SECBINFHSA-N 1 1 187.287 -1.057 10 0 AAAEMO C[C@H](NN)[NH2+]CCO 78685331 573583856 /nfs/dbraw/zinc/58/38/56/573583856.db2.gz ANHAVOAONYTNDZ-BYPYZUCNSA-N 1 1 119.168 -1.622 10 0 AAAEMO C[N@H+]1CC[C@@H]([C@H](N)NN)C1 259521184 573590822 /nfs/dbraw/zinc/59/08/22/573590822.db2.gz SEYOKSFVWREFLY-PHDIDXHHSA-N 1 1 144.222 -1.314 10 0 AAAEMO C[N@H+]1CC[C@@H]([C@@H](N)NN)C1 259521186 573590915 /nfs/dbraw/zinc/59/09/15/573590915.db2.gz SEYOKSFVWREFLY-RITPCOANSA-N 1 1 144.222 -1.314 10 0 AAAEMO NC(=O)CC[N@H+]1C[C@@H](O)C[C@@H]1CO 308405667 573594168 /nfs/dbraw/zinc/59/41/68/573594168.db2.gz LMIWVKYNHOFMOK-RQJHMYQMSA-N 1 1 188.227 -1.711 10 0 AAAEMO C[C@@H](NCCNC(N)=O)C1C[NH2+]C1 686243465 573598670 /nfs/dbraw/zinc/59/86/70/573598670.db2.gz OTUKPQZYGOXOEU-ZCFIWIBFSA-N 1 1 186.259 -1.148 10 0 AAAEMO C[C@H](C(N)=O)[N@H+]1CC[C@@H](O)C1 78746950 573606835 /nfs/dbraw/zinc/60/68/35/573606835.db2.gz IMKUKYVTCFEWFM-PHDIDXHHSA-N 1 1 158.201 -1.073 10 0 AAAEMO OC[C@@H]1[C@@H](O)[C@@H](O)C[N@H+]1CC1CC1 142775557 573611582 /nfs/dbraw/zinc/61/15/82/573611582.db2.gz SPPKZKQXTFBLLK-HRDYMLBCSA-N 1 1 187.239 -1.205 10 0 AAAEMO NC(=O)[C@@H](N)CC[N@H+]1CC[C@@H](O)C1 215307423 573629025 /nfs/dbraw/zinc/62/90/25/573629025.db2.gz SFUOJUKLVMSWPH-RQJHMYQMSA-N 1 1 187.243 -1.744 10 0 AAAEMO C[C@H]1C[C@]([NH3+])(C(N)=O)CS1(=O)=O 215294674 573632704 /nfs/dbraw/zinc/63/27/04/573632704.db2.gz KXMRGEARUMTGEQ-UJURSFKZSA-N 1 1 192.240 -1.624 10 0 AAAEMO C[C@H]1C[NH2+]CCN1C[C@H](N)C(N)=O 215308988 573638026 /nfs/dbraw/zinc/63/80/26/573638026.db2.gz RIJPCIFGXDNTLI-BQBZGAKWSA-N 1 1 186.259 -1.907 10 0 AAAEMO C[C@@H]1C[NH2+]CCN1C[C@H](N)C(N)=O 215308944 573639118 /nfs/dbraw/zinc/63/91/18/573639118.db2.gz RIJPCIFGXDNTLI-RQJHMYQMSA-N 1 1 186.259 -1.907 10 0 AAAEMO OCCNCC(O)C[NH2+]CCO 33754879 573656368 /nfs/dbraw/zinc/65/63/68/573656368.db2.gz ISNLINDNKXJLCY-UHFFFAOYSA-N 1 1 178.232 -2.489 10 0 AAAEMO C[C@@H]1[NH+]=C(NN)[C@H](O)[C@@H](O)[C@@H]1O 238472975 573663565 /nfs/dbraw/zinc/66/35/65/573663565.db2.gz PHISFBZZDKKORQ-SKNVOMKLSA-N 1 1 175.188 -2.667 10 0 AAAEMO COCC[NH2+]C[C@@H](N)CO 258855604 573663588 /nfs/dbraw/zinc/66/35/88/573663588.db2.gz BSMDICLRLRTOQL-ZCFIWIBFSA-N 1 1 148.206 -1.458 10 0 AAAEMO NCC(=O)NCC(=O)NC1C[NH2+]C1 308666669 573663783 /nfs/dbraw/zinc/66/37/83/573663783.db2.gz STIMMLXDLLGZPG-UHFFFAOYSA-N 1 1 186.215 -2.851 10 0 AAAEMO C[N@H+]1CC[C@@H](CNC(=O)C(N)=O)C1 258857209 573664071 /nfs/dbraw/zinc/66/40/71/573664071.db2.gz YBSPWHKABZWTCP-LURJTMIESA-N 1 1 185.227 -1.460 10 0 AAAEMO C[N@H+]1CCN2CCN[C@H](C(N)=O)[C@@H]2C1 215316085 573664143 /nfs/dbraw/zinc/66/41/43/573664143.db2.gz USIWAMSQRDOZRM-YUMQZZPRSA-N 1 1 198.270 -1.941 10 0 AAAEMO C[C@@H]([NH3+])CNC(=O)CNC(=O)CN 308662319 573668802 /nfs/dbraw/zinc/66/88/02/573668802.db2.gz QRUHXBRQTHISID-RXMQYKEDSA-N 1 1 188.231 -2.475 10 0 AAAEMO CN(C[C@@H](O)C[NH3+])C(=O)c1ccn[nH]1 308673372 573682946 /nfs/dbraw/zinc/68/29/46/573682946.db2.gz VOHBOICACHPILY-LURJTMIESA-N 1 1 198.226 -1.199 10 0 AAAEMO C[N@@H+]1CC[C@H](NC(=O)[C@H](N)CO)C1 258882440 573686171 /nfs/dbraw/zinc/68/61/71/573686171.db2.gz GXHSGHHVPKCFKN-NKWVEPMBSA-N 1 1 187.243 -1.874 10 0 AAAEMO C[N@H+]1CC[C@H](NC(=O)[C@H](N)CO)C1 258882440 573686178 /nfs/dbraw/zinc/68/61/78/573686178.db2.gz GXHSGHHVPKCFKN-NKWVEPMBSA-N 1 1 187.243 -1.874 10 0 AAAEMO C[N@H+]1CC[C@@H](NCNN)C1 259169646 573697519 /nfs/dbraw/zinc/69/75/19/573697519.db2.gz UKPKIOWRIBHODF-ZCFIWIBFSA-N 1 1 144.222 -1.299 10 0 AAAEMO CNC(=O)C[C@@H]([NH3+])C(=O)NC 75835227 573698209 /nfs/dbraw/zinc/69/82/09/573698209.db2.gz QSKAIWSUSJMSLG-SCSAIBSYSA-N 1 1 159.189 -1.804 10 0 AAAEMO CN1CCN(C[C@H](O)[C@H]2CC[NH2+]2)CC1 259165711 573699119 /nfs/dbraw/zinc/69/91/19/573699119.db2.gz HPMRCNBRTFPHLQ-ZJUUUORDSA-N 1 1 199.298 -1.043 10 0 AAAEMO C[C@@H](NC[C@@H](O)CO)C1C[NH2+]C1 686249910 573715292 /nfs/dbraw/zinc/71/52/92/573715292.db2.gz PKXPZRMQWWISFT-HTRCEHHLSA-N 1 1 174.244 -1.463 10 0 AAAEMO N=c1[nH]cc(C[NH2+]C[C@@H](O)CO)o1 393558665 573731206 /nfs/dbraw/zinc/73/12/06/573731206.db2.gz VFMQZQKVJBXKJX-RXMQYKEDSA-N 1 1 187.199 -1.470 10 0 AAAEMO NC(=O)[C@@H]1CC[N@@H+](C[C@H](O)CO)C1 308430815 573739495 /nfs/dbraw/zinc/73/94/95/573739495.db2.gz ZNEPWDHDPDVBRR-RQJHMYQMSA-N 1 1 188.227 -1.853 10 0 AAAEMO NC(=O)[C@@H]1CC[N@@H+](C[C@@H](O)CO)C1 308430813 573739529 /nfs/dbraw/zinc/73/95/29/573739529.db2.gz ZNEPWDHDPDVBRR-RNFRBKRXSA-N 1 1 188.227 -1.853 10 0 AAAEMO C/C=C/C(=O)N1CC[NH2+]C[C@H]1C(N)=O 84023182 573744458 /nfs/dbraw/zinc/74/44/58/573744458.db2.gz ARZIZTPSDPTBDP-AIYRYJHASA-N 1 1 197.238 -1.152 10 0 AAAEMO NC(=O)[C@H]1C[NH2+]CCN1C(=O)C1CC1 84023300 573747958 /nfs/dbraw/zinc/74/79/58/573747958.db2.gz BVXFHOYCUYCSBE-SSDOTTSWSA-N 1 1 197.238 -1.318 10 0 AAAEMO C=CC(=O)N1CC[NH2+]C[C@@H]1C(N)=O 84023053 573748221 /nfs/dbraw/zinc/74/82/21/573748221.db2.gz QEFUUCROFWTFBC-ZCFIWIBFSA-N 1 1 183.211 -1.542 10 0 AAAEMO CC1(O)C[NH+](C[C@H](O)CO)C1 122466808 573748420 /nfs/dbraw/zinc/74/84/20/573748420.db2.gz YIROUVBYFDROJU-LURJTMIESA-N 1 1 161.201 -1.594 10 0 AAAEMO C[NH2+]CC1=CS(=O)(=O)C(=N)N1 258116747 573751224 /nfs/dbraw/zinc/75/12/24/573751224.db2.gz JICFOLUVLHHNQV-UHFFFAOYSA-N 1 1 175.213 -1.210 10 0 AAAEMO C[NH2+]CC1=NC(N)=CS1(=O)=O 257865121 573751259 /nfs/dbraw/zinc/75/12/59/573751259.db2.gz GSLDITJYJUOXKV-UHFFFAOYSA-N 1 1 175.213 -1.210 10 0 AAAEMO C[C@@H]1[NH2+]CCN(C[C@H](O)CO)C1=O 122474025 573754165 /nfs/dbraw/zinc/75/41/65/573754165.db2.gz DZPHTWJHHLWFMY-BQBZGAKWSA-N 1 1 188.227 -1.840 10 0 AAAEMO [NH3+][C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 100655857 573775003 /nfs/dbraw/zinc/77/50/03/573775003.db2.gz WCWOEQFAYSXBRK-YDMGZANHSA-N 1 1 179.172 -3.255 10 0 AAAEMO CNC(=O)[C@H]1C[NH2+]CCN1C(C)=O 84211868 573794169 /nfs/dbraw/zinc/79/41/69/573794169.db2.gz AAZXQDZSMFBJQK-SSDOTTSWSA-N 1 1 185.227 -1.447 10 0 AAAEMO CNC(=O)[C@H]1C[NH2+]CCN1C(N)=O 84211943 573794554 /nfs/dbraw/zinc/79/45/54/573794554.db2.gz OFNWKZPOTBMHDT-RXMQYKEDSA-N 1 1 186.215 -1.915 10 0 AAAEMO CNC(=O)[C@@H]1C[NH2+]CCN1C(N)=O 84211942 573794971 /nfs/dbraw/zinc/79/49/71/573794971.db2.gz OFNWKZPOTBMHDT-YFKPBYRVSA-N 1 1 186.215 -1.915 10 0 AAAEMO CCNC(=O)[C@H]1C[NH2+]CCN1C(C)=O 84212284 573796199 /nfs/dbraw/zinc/79/61/99/573796199.db2.gz IAQSGVKOUDDETQ-MRVPVSSYSA-N 1 1 199.254 -1.057 10 0 AAAEMO CNS(=O)(=O)N[C@@H]1CCC[NH2+]1 257878796 573804745 /nfs/dbraw/zinc/80/47/45/573804745.db2.gz FBAIEIVVDKHALB-RXMQYKEDSA-N 1 1 179.245 -1.250 10 0 AAAEMO NC1=CS(=O)(=O)C(C[NH3+])=N1 257882788 573807075 /nfs/dbraw/zinc/80/70/75/573807075.db2.gz KOJZZUKMNCVZOM-UHFFFAOYSA-N 1 1 161.186 -1.470 10 0 AAAEMO C[N@@H+]1CC[C@@](N)(CC(N)=O)C1 84329237 573858593 /nfs/dbraw/zinc/85/85/93/573858593.db2.gz VBLUNNLAULQACT-SSDOTTSWSA-N 1 1 157.217 -1.105 10 0 AAAEMO C[N@H+]1CC[C@@](N)(CC(N)=O)C1 84329237 573858598 /nfs/dbraw/zinc/85/85/98/573858598.db2.gz VBLUNNLAULQACT-SSDOTTSWSA-N 1 1 157.217 -1.105 10 0 AAAEMO CN(C[C@@H](O)CO)[C@H]1CC[N@@H+](C)C1 258976632 573875933 /nfs/dbraw/zinc/87/59/33/573875933.db2.gz LTFBLGMJBWOZSZ-DTWKUNHWSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN1CC[C@H]([N@H+](C)C[C@@H](O)CO)C1 258976632 573875936 /nfs/dbraw/zinc/87/59/36/573875936.db2.gz LTFBLGMJBWOZSZ-DTWKUNHWSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN1CC[C@H]([N@@H+](C)C[C@@H](O)CO)C1 258976632 573875942 /nfs/dbraw/zinc/87/59/42/573875942.db2.gz LTFBLGMJBWOZSZ-DTWKUNHWSA-N 1 1 188.271 -1.025 10 0 AAAEMO c1nnc(CNC2C[NH2+]C2)[nH]1 84418480 573878461 /nfs/dbraw/zinc/87/84/61/573878461.db2.gz AJOWRFZLMJYFCU-UHFFFAOYSA-N 1 1 153.189 -1.134 10 0 AAAEMO C[NH+]1CCN(NC=O)CC1 80315716 573890723 /nfs/dbraw/zinc/89/07/23/573890723.db2.gz KQDFSRGKYCPPGX-UHFFFAOYSA-N 1 1 143.190 -1.105 10 0 AAAEMO C[C@H](N)NC(N)=[NH2+] 80828701 573913584 /nfs/dbraw/zinc/91/35/84/573913584.db2.gz PVMSFXLEZVIYDJ-UWTATZPHSA-N 1 1 102.141 -1.226 10 0 AAAEMO CC1NC(=O)CC[NH2+]CCC(=O)N1 238185206 573914607 /nfs/dbraw/zinc/91/46/07/573914607.db2.gz DEENVCAOGNSMIQ-UHFFFAOYSA-N 1 1 185.227 -1.052 10 0 AAAEMO COC(=O)[C@@H]1CC(=O)N2CC[NH2+]C[C@H]12 215489602 573915456 /nfs/dbraw/zinc/91/54/56/573915456.db2.gz KFJJSJWEQKKESX-RNFRBKRXSA-N 1 1 198.222 -1.020 10 0 AAAEMO COC(=O)[C@H](N)C1=[NH+]CCN1C 215464835 573915530 /nfs/dbraw/zinc/91/55/30/573915530.db2.gz HZPCRJOJPOFVRG-RXMQYKEDSA-N 1 1 171.200 -1.169 10 0 AAAEMO NC(=O)[C@@H]([NH3+])CN(CCO)CCO 127891976 573963386 /nfs/dbraw/zinc/96/33/86/573963386.db2.gz RKFYYPJBLSYNOB-LURJTMIESA-N 1 1 191.231 -2.914 10 0 AAAEMO Nc1nnc([C@@H]([NH3+])CO)n1N 87588258 573963610 /nfs/dbraw/zinc/96/36/10/573963610.db2.gz RRMLLQKIWLKNIP-REOHCLBHSA-N 1 1 158.165 -2.434 10 0 AAAEMO C[NH2+]Cc1nnc(N)n1N 87588541 573963827 /nfs/dbraw/zinc/96/38/27/573963827.db2.gz SIPUVVDGQGMKHN-UHFFFAOYSA-N 1 1 142.166 -1.707 10 0 AAAEMO C[NH2+]C1(C(N)=O)COC1 87597571 573966138 /nfs/dbraw/zinc/96/61/38/573966138.db2.gz YTOAVSDHUWXABO-UHFFFAOYSA-N 1 1 130.147 -1.540 10 0 AAAEMO COCC[S@@](=O)C[C@@H]([NH3+])C(N)=O 127974682 573985659 /nfs/dbraw/zinc/98/56/59/573985659.db2.gz SEJUKZCDILVHKW-KQDJYFMNSA-N 1 1 194.256 -1.806 10 0 AAAEMO COCC[S@](=O)C[C@@H]([NH3+])C(N)=O 127974905 573985117 /nfs/dbraw/zinc/98/51/17/573985117.db2.gz SEJUKZCDILVHKW-DAZVOFDJSA-N 1 1 194.256 -1.806 10 0 AAAEMO COCC[S@@](=O)C[C@H]([NH3+])C(N)=O 127974231 573985289 /nfs/dbraw/zinc/98/52/89/573985289.db2.gz SEJUKZCDILVHKW-UJOLQPBBSA-N 1 1 194.256 -1.806 10 0 AAAEMO OC[C@H](O)CNC[C@H]1CCC[NH2+]C1 87647619 573990916 /nfs/dbraw/zinc/99/09/16/573990916.db2.gz YVCUXEREGUSXHT-DTWKUNHWSA-N 1 1 188.271 -1.071 10 0 AAAEMO NC(=O)[C@@H]([NH3+])CN1CC[C@@H](C[NH3+])C1 127930703 573995622 /nfs/dbraw/zinc/99/56/22/573995622.db2.gz VQUHPCCAHSUVPX-BQBZGAKWSA-N 1 1 186.259 -1.920 10 0 AAAEMO C[N@@H+](C[C@@H](N)C(N)=O)CC(C)(C)O 127945833 574001112 /nfs/dbraw/zinc/00/11/12/574001112.db2.gz VOBIBAPCPDDNKH-ZCFIWIBFSA-N 1 1 189.259 -1.498 10 0 AAAEMO CCN1C[C@@H](O)C[NH2+]CC1=O 238246389 574008704 /nfs/dbraw/zinc/00/87/04/574008704.db2.gz PNZSQJZKPLURNB-LURJTMIESA-N 1 1 158.201 -1.201 10 0 AAAEMO NC(=O)[C@H]1CCC[N@@H+]1[C@@H]1CCNC1=O 585383042 574018442 /nfs/dbraw/zinc/01/84/42/574018442.db2.gz YWULBJHRIWLMCJ-RNFRBKRXSA-N 1 1 197.238 -1.175 10 0 AAAEMO NC(=O)[C@H]1CCC[N@H+]1[C@@H]1CCNC1=O 585383042 574018446 /nfs/dbraw/zinc/01/84/46/574018446.db2.gz YWULBJHRIWLMCJ-RNFRBKRXSA-N 1 1 197.238 -1.175 10 0 AAAEMO COCCOC(=O)[C@H]([NH3+])CCO 48639136 574018656 /nfs/dbraw/zinc/01/86/56/574018656.db2.gz KFUDLNACIPGGHV-ZCFIWIBFSA-N 1 1 177.200 -1.114 10 0 AAAEMO COCCOC(=O)[C@@H]([NH3+])[C@H](C)O 48638764 574018674 /nfs/dbraw/zinc/01/86/74/574018674.db2.gz DNYPPQZZRIZRJF-WDSKDSINSA-N 1 1 177.200 -1.116 10 0 AAAEMO O=C1N[C@H]2[C@@H]3[NH2+]CCN3CCN2C1=O 197934336 574039557 /nfs/dbraw/zinc/03/95/57/574039557.db2.gz DAGLPVGHZKJALA-PHDIDXHHSA-N 1 1 196.210 -2.484 10 0 AAAEMO O=C1N[C@@H]2[C@@H]3[NH2+]CCN3CCN2C1=O 197934328 574039929 /nfs/dbraw/zinc/03/99/29/574039929.db2.gz DAGLPVGHZKJALA-RITPCOANSA-N 1 1 196.210 -2.484 10 0 AAAEMO NNc1cncc(NC(CO)CO)[nH+]1 87886404 574048699 /nfs/dbraw/zinc/04/86/99/574048699.db2.gz RPNJAXVFGJWKDP-UHFFFAOYSA-N 1 1 199.214 -1.473 10 0 AAAEMO NNc1cncc(NC[C@@H](O)CO)[nH+]1 87890874 574048261 /nfs/dbraw/zinc/04/82/61/574048261.db2.gz NFENTIKQGGEIRQ-RXMQYKEDSA-N 1 1 199.214 -1.473 10 0 AAAEMO C[C@@H]1CCN[C@H]([C@H]2CNC(=O)CN2)[NH2+]1 669379844 538444950 /nfs/dbraw/zinc/44/49/50/538444950.db2.gz KYFJYZKMPWYKAU-BHNWBGBOSA-N 1 1 198.270 -1.628 10 0 AAAEMO C[C@@H]1CC[NH2+][C@H]([C@H]2CNC(=O)CN2)N1 669379844 538444951 /nfs/dbraw/zinc/44/49/51/538444951.db2.gz KYFJYZKMPWYKAU-BHNWBGBOSA-N 1 1 198.270 -1.628 10 0 AAAEMO C[C@@H]1C[N@@H+](C[C@@H](O)CO)C[C@H]1O 306858783 629681207 /nfs/dbraw/zinc/68/12/07/629681207.db2.gz ZYPHTFDUOFSDJM-BWZBUEFSSA-N 1 1 175.228 -1.348 10 0 AAAEMO C[C@@H]1C[N@@H+](C[C@@H](O)CO)C[C@@H]1O 306858786 629683884 /nfs/dbraw/zinc/68/38/84/629683884.db2.gz ZYPHTFDUOFSDJM-PRJMDXOYSA-N 1 1 175.228 -1.348 10 0 AAAEMO NC(=O)[C@@H]1CCN1c1nnc(C[NH3+])o1 757155186 629709941 /nfs/dbraw/zinc/70/99/41/629709941.db2.gz FAVZVNRMWCRJBW-BYPYZUCNSA-N 1 1 197.198 -1.408 10 0 AAAEMO NC(=O)[C@H]1CCN1c1nnc(C[NH3+])o1 757155187 629713488 /nfs/dbraw/zinc/71/34/88/629713488.db2.gz FAVZVNRMWCRJBW-SCSAIBSYSA-N 1 1 197.198 -1.408 10 0 AAAEMO COC(=O)[C@@H]1C[NH2+]CC12CNC2 757183248 629724723 /nfs/dbraw/zinc/72/47/23/629724723.db2.gz ADYWIBORCXUOTI-LURJTMIESA-N 1 1 170.212 -1.032 10 0 AAAEMO COC(=O)[C@H]1C[NH2+]CC12CNC2 757183255 629725927 /nfs/dbraw/zinc/72/59/27/629725927.db2.gz ADYWIBORCXUOTI-ZCFIWIBFSA-N 1 1 170.212 -1.032 10 0 AAAEMO COCC[N@@H+](CCO)C[C@@H](O)CO 163793928 629961992 /nfs/dbraw/zinc/96/19/92/629961992.db2.gz RYGIMGFDVNAHKW-MRVPVSSYSA-N 1 1 193.243 -1.720 10 0 AAAEMO CC[N@@H+](CCO)C[C@@H](O)CO 96697053 630061916 /nfs/dbraw/zinc/06/19/16/630061916.db2.gz QBRYCOLNGIDGHO-SSDOTTSWSA-N 1 1 163.217 -1.346 10 0 AAAEMO C[N@@H+](CCO)[C@@H]1COC[C@H]1O 306933447 630139029 /nfs/dbraw/zinc/13/90/29/630139029.db2.gz DFUUALVXFBCFHR-RNFRBKRXSA-N 1 1 161.201 -1.330 10 0 AAAEMO CN(CC[N@@H+](C)CCO)C(=O)CO 912607496 630821554 /nfs/dbraw/zinc/82/15/54/630821554.db2.gz GIUSIFZRVIVHPB-UHFFFAOYSA-N 1 1 190.243 -1.639 10 0 AAAEMO CC(=O)NC[C@@]1(CO)COCC[NH2+]1 913196220 630826271 /nfs/dbraw/zinc/82/62/71/630826271.db2.gz LIFIJLWFYGMVPC-MRVPVSSYSA-N 1 1 188.227 -1.527 10 0 AAAEMO CC(=O)NC[C@]1(CO)COCC[NH2+]1 913196257 630826280 /nfs/dbraw/zinc/82/62/80/630826280.db2.gz LIFIJLWFYGMVPC-QMMMGPOBSA-N 1 1 188.227 -1.527 10 0 AAAEMO CN(C)[C@H]1CC[N@@H+](C[C@@H](O)CO)C1 227153867 630852883 /nfs/dbraw/zinc/85/28/83/630852883.db2.gz WTOVBSJUPXJVRV-DTWKUNHWSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN(C)[C@H]1CC[N@H+](C[C@@H](O)CO)C1 227153867 630852876 /nfs/dbraw/zinc/85/28/76/630852876.db2.gz WTOVBSJUPXJVRV-DTWKUNHWSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@H](O)C[N@@H+](C)C[C@@H](O)CO 227148389 630855516 /nfs/dbraw/zinc/85/55/16/630855516.db2.gz FSNIBSYMYUPXPZ-NKWVEPMBSA-N 1 1 163.217 -1.348 10 0 AAAEMO C[C@@H](O)C[N@@H+](C)C[C@@H](O)CO 227148383 630855483 /nfs/dbraw/zinc/85/54/83/630855483.db2.gz FSNIBSYMYUPXPZ-RNFRBKRXSA-N 1 1 163.217 -1.348 10 0 AAAEMO CN(C)[C@@H]1CC[N@H+](C[C@@H](O)CO)C1 227153857 630856200 /nfs/dbraw/zinc/85/62/00/630856200.db2.gz WTOVBSJUPXJVRV-RKDXNWHRSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN(C)[C@@H]1CC[N@@H+](C[C@@H](O)CO)C1 227153857 630856206 /nfs/dbraw/zinc/85/62/06/630856206.db2.gz WTOVBSJUPXJVRV-RKDXNWHRSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@@H](CO)[N@@H+](C)C[C@@H](O)CO 228131562 630860125 /nfs/dbraw/zinc/86/01/25/630860125.db2.gz LKWKQXHTRKYIKK-NKWVEPMBSA-N 1 1 163.217 -1.348 10 0 AAAEMO C[C@H](CO)[N@@H+](C)C[C@@H](O)CO 228131573 630862386 /nfs/dbraw/zinc/86/23/86/630862386.db2.gz LKWKQXHTRKYIKK-RNFRBKRXSA-N 1 1 163.217 -1.348 10 0 AAAEMO C[C@]1(O)CC[N@@H+](C[C@@H](O)CO)C1 230072800 630874546 /nfs/dbraw/zinc/87/45/46/630874546.db2.gz HNVCIVRODODWBJ-SFYZADRCSA-N 1 1 175.228 -1.204 10 0 AAAEMO C[C@@]1(O)CC[N@@H+](C[C@@H](O)CO)C1 230072795 630875211 /nfs/dbraw/zinc/87/52/11/630875211.db2.gz HNVCIVRODODWBJ-HTQZYQBOSA-N 1 1 175.228 -1.204 10 0 AAAEMO C[C@H]1C[N@@H+](C[C@@H](O)CO)C[C@@H]1O 930164738 631106904 /nfs/dbraw/zinc/10/69/04/631106904.db2.gz ZYPHTFDUOFSDJM-RNJXMRFFSA-N 1 1 175.228 -1.348 10 0 AAAEMO C[C@H]1C[C@H](O)C[N@H+]1C[C@@H](O)CO 930124140 631108190 /nfs/dbraw/zinc/10/81/90/631108190.db2.gz FMFRRNPVLARYSI-BIIVOSGPSA-N 1 1 175.228 -1.205 10 0 AAAEMO C[C@H]1C[N@@H+](C[C@@H](O)CO)C[C@H]1O 930164740 631108295 /nfs/dbraw/zinc/10/82/95/631108295.db2.gz ZYPHTFDUOFSDJM-XLPZGREQSA-N 1 1 175.228 -1.348 10 0 AAAEMO C[C@H]1C[C@@H](O)C[N@H+]1C[C@@H](O)CO 930124143 631108575 /nfs/dbraw/zinc/10/85/75/631108575.db2.gz FMFRRNPVLARYSI-XLPZGREQSA-N 1 1 175.228 -1.205 10 0 AAAEMO C[N@@H+](C[C@@H](O)CO)C1(CO)CC1 930465034 631111091 /nfs/dbraw/zinc/11/10/91/631111091.db2.gz NJYCYHDEVYUOFA-SSDOTTSWSA-N 1 1 175.228 -1.204 10 0 AAAEMO CON1CC[NH+](C[C@@H](O)CO)CC1 930661826 631114759 /nfs/dbraw/zinc/11/47/59/631114759.db2.gz NPRYZXQYYZSRME-MRVPVSSYSA-N 1 1 190.243 -1.481 10 0 AAAEMO CC(=O)NCC[N@H+](C)C[C@@H](O)CO 930820576 631115850 /nfs/dbraw/zinc/11/58/50/631115850.db2.gz TVQIMIPUIIYRJM-MRVPVSSYSA-N 1 1 190.243 -1.593 10 0 AAAEMO OC[C@@H](O)C[N@H+]1C[C@@H]2C[C@]2(O)C1 931698864 631125490 /nfs/dbraw/zinc/12/54/90/631125490.db2.gz ODPAPAGIGDVWDN-FXQIFTODSA-N 1 1 173.212 -1.594 10 0 AAAEMO OC[C@H](O)C[N@H+]1C[C@@H]2C[C@]2(O)C1 931698867 631125887 /nfs/dbraw/zinc/12/58/87/631125887.db2.gz ODPAPAGIGDVWDN-RNJXMRFFSA-N 1 1 173.212 -1.594 10 0 AAAEMO OC[C@@H](O)C[N@H+]1C[C@H]2C[C@@]2(O)C1 931698865 631126143 /nfs/dbraw/zinc/12/61/43/631126143.db2.gz ODPAPAGIGDVWDN-GJMOJQLCSA-N 1 1 173.212 -1.594 10 0 AAAEMO OC[C@H](O)C[N@H+]1C[C@H]2C[C@@]2(O)C1 931698862 631126327 /nfs/dbraw/zinc/12/63/27/631126327.db2.gz ODPAPAGIGDVWDN-BWZBUEFSSA-N 1 1 173.212 -1.594 10 0 AAAEMO C[C@H](O)[C@H](O)C[N@H+]1CC=C[C@@H]1CO 931702902 631128147 /nfs/dbraw/zinc/12/81/47/631128147.db2.gz GADSQRWGIREVGZ-DJLDLDEBSA-N 1 1 187.239 -1.039 10 0 AAAEMO C[C@H](O)[C@@H](O)C[N@H+]1CC=C[C@H]1CO 931702893 631127135 /nfs/dbraw/zinc/12/71/35/631127135.db2.gz GADSQRWGIREVGZ-CIUDSAMLSA-N 1 1 187.239 -1.039 10 0 AAAEMO OC[C@@H](O)C[N@H+]1CC=C[C@@H]1CO 931705668 631127260 /nfs/dbraw/zinc/12/72/60/631127260.db2.gz ZMJSGOMEDRXOTQ-SFYZADRCSA-N 1 1 173.212 -1.428 10 0 AAAEMO OC[C@H](O)C[N@H+]1CC=C[C@@H]1CO 931705666 631127329 /nfs/dbraw/zinc/12/73/29/631127329.db2.gz ZMJSGOMEDRXOTQ-HTQZYQBOSA-N 1 1 173.212 -1.428 10 0 AAAEMO C[C@H](O)[C@H](O)C[N@H+]1C[C@H]2C[C@@]2(O)C1 931699597 631127490 /nfs/dbraw/zinc/12/74/90/631127490.db2.gz QVLPCGIOASATGF-JQCXWYLXSA-N 1 1 187.239 -1.205 10 0 AAAEMO C[C@H](O)[C@H](O)C[N@H+]1CC=C[C@H]1CO 931702903 631127562 /nfs/dbraw/zinc/12/75/62/631127562.db2.gz GADSQRWGIREVGZ-XHNCKOQMSA-N 1 1 187.239 -1.039 10 0 AAAEMO OC[C@@H](O)C[N@H+]1CC=C[C@H]1CO 931705669 631127712 /nfs/dbraw/zinc/12/77/12/631127712.db2.gz ZMJSGOMEDRXOTQ-YUMQZZPRSA-N 1 1 173.212 -1.428 10 0 AAAEMO C[C@H](O)[C@@H](O)C[N@H+]1CC=C[C@@H]1CO 931702906 631127898 /nfs/dbraw/zinc/12/78/98/631127898.db2.gz GADSQRWGIREVGZ-YIZRAAEISA-N 1 1 187.239 -1.039 10 0 AAAEMO C[C@H](O)[C@H](O)C[N@H+]1C[C@@H]2C[C@]2(O)C1 931699601 631128229 /nfs/dbraw/zinc/12/82/29/631128229.db2.gz QVLPCGIOASATGF-MAUMQABQSA-N 1 1 187.239 -1.205 10 0 AAAEMO OC[C@@H]1C=CC[N@@H+]1C[C@@H](O)CO 931705667 631128361 /nfs/dbraw/zinc/12/83/61/631128361.db2.gz ZMJSGOMEDRXOTQ-JGVFFNPUSA-N 1 1 173.212 -1.428 10 0 AAAEMO C[C@@H](CO)[N@@H+](C)C[C@H](O)CO 158896462 631154780 /nfs/dbraw/zinc/15/47/80/631154780.db2.gz LKWKQXHTRKYIKK-BQBZGAKWSA-N 1 1 163.217 -1.348 10 0 AAAEMO CN1CC[C@H](C[NH2+]C[C@H](O)CO)C1 37894102 1224168310 /nfs/dbraw/zinc/16/83/10/1224168310.db2.gz HYJCQVBMOLKDSZ-BDAKNGLRSA-N 1 1 188.271 -1.119 10 0 AAAEMO CN1CC[C@@H](C[NH2+]C[C@H](O)CO)C1 37894103 1224168403 /nfs/dbraw/zinc/16/84/03/1224168403.db2.gz HYJCQVBMOLKDSZ-IUCAKERBSA-N 1 1 188.271 -1.119 10 0 AAAEMO [NH3+]C1(C(=O)NCc2c[nH]nn2)CC1 306613657 1224268375 /nfs/dbraw/zinc/26/83/75/1224268375.db2.gz OAQRMMVJUIYXMR-UHFFFAOYSA-N 1 1 181.199 -1.088 10 0 AAAEMO C[C@@H](NC(=O)[C@H]1CC[N@@H+](C)C1)C(N)=O 307310143 1224282777 /nfs/dbraw/zinc/28/27/77/1224282777.db2.gz FODZCQWHVMZDDU-RQJHMYQMSA-N 1 1 199.254 -1.072 10 0 AAAEMO C[C@@H](NC(=O)[C@@H]1CC[N@@H+](C)C1)C(N)=O 307310140 1224282828 /nfs/dbraw/zinc/28/28/28/1224282828.db2.gz FODZCQWHVMZDDU-RNFRBKRXSA-N 1 1 199.254 -1.072 10 0 AAAEMO COC(=O)[C@H](O)CNCC[NH+](C)C 308131261 1224295596 /nfs/dbraw/zinc/29/55/96/1224295596.db2.gz JEFGJTKKTNZLQZ-SSDOTTSWSA-N 1 1 190.243 -1.329 10 0 AAAEMO COC(=O)[C@H](O)C[N@H+]1CC[C@@H](O)C1 308207996 1224296366 /nfs/dbraw/zinc/29/63/66/1224296366.db2.gz UVODYGQYXXKELK-RNFRBKRXSA-N 1 1 189.211 -1.413 10 0 AAAEMO COC(=O)[C@@H](O)C[N@H+]1CC[C@@H](O)C1 308207997 1224296646 /nfs/dbraw/zinc/29/66/46/1224296646.db2.gz UVODYGQYXXKELK-RQJHMYQMSA-N 1 1 189.211 -1.413 10 0 AAAEMO COCC[N@@H+]1C[C@@H](CO)[C@@H](O)C1 317588928 1224302669 /nfs/dbraw/zinc/30/26/69/1224302669.db2.gz CSFYSCGXQCIMBM-YUMQZZPRSA-N 1 1 175.228 -1.082 10 0 AAAEMO COCC[N@H+]1C[C@@H](O)[C@H](CO)C1 317588926 1224302792 /nfs/dbraw/zinc/30/27/92/1224302792.db2.gz CSFYSCGXQCIMBM-JGVFFNPUSA-N 1 1 175.228 -1.082 10 0 AAAEMO COCC[N@H+]1C[C@@H](O)[C@@H](CO)C1 317588924 1224303310 /nfs/dbraw/zinc/30/33/10/1224303310.db2.gz CSFYSCGXQCIMBM-HTQZYQBOSA-N 1 1 175.228 -1.082 10 0 AAAEMO COCC[N@H+]1C[C@H](O)[C@@H](CO)C1 317588927 1224303654 /nfs/dbraw/zinc/30/36/54/1224303654.db2.gz CSFYSCGXQCIMBM-SFYZADRCSA-N 1 1 175.228 -1.082 10 0 AAAEMO Nc1nc(N[C@H]2CCNC2=O)cc[nH+]1 606266215 1224349031 /nfs/dbraw/zinc/34/90/31/1224349031.db2.gz GGACFGWDMJROQH-YFKPBYRVSA-N 1 1 193.210 -1.219 10 0 AAAEMO OC[C@H](O)C[N@H+]1C[C@@H]2C[C@]2(CO)C1 1119841084 1224366857 /nfs/dbraw/zinc/36/68/57/1224366857.db2.gz RPHSNLZXPTYSOV-DJLDLDEBSA-N 1 1 187.239 -1.346 10 0 AAAEMO OC[C@H](O)C[N@H+]1C[C@H]2C[C@@]2(CO)C1 1119841085 1224365758 /nfs/dbraw/zinc/36/57/58/1224365758.db2.gz RPHSNLZXPTYSOV-HLTSFMKQSA-N 1 1 187.239 -1.346 10 0 AAAEMO C[N@@H+](CC(N)=O)C[C@@H](O)C(C)(C)O 1559481215 1224487190 /nfs/dbraw/zinc/48/71/90/1224487190.db2.gz JGULSDWJKXIMMJ-ZCFIWIBFSA-N 1 1 190.243 -1.465 10 0 AAAEMO C[N@H+](CC(N)=O)C[C@@H](O)C(C)(C)O 1559481215 1224487194 /nfs/dbraw/zinc/48/71/94/1224487194.db2.gz JGULSDWJKXIMMJ-ZCFIWIBFSA-N 1 1 190.243 -1.465 10 0 AAAEMO C[N@@H+](CC(N)=O)C[C@H](O)C(C)(C)O 1559481214 1224487644 /nfs/dbraw/zinc/48/76/44/1224487644.db2.gz JGULSDWJKXIMMJ-LURJTMIESA-N 1 1 190.243 -1.465 10 0 AAAEMO C[N@H+](CC(N)=O)C[C@H](O)C(C)(C)O 1559481214 1224487647 /nfs/dbraw/zinc/48/76/47/1224487647.db2.gz JGULSDWJKXIMMJ-LURJTMIESA-N 1 1 190.243 -1.465 10 0 AAAEMO C[C@@H]1CCN[C@@H]([C@@H]2CNC(=O)CN2)[NH2+]1 669379847 538445281 /nfs/dbraw/zinc/44/52/81/538445281.db2.gz KYFJYZKMPWYKAU-BKPPORCPSA-N 1 1 198.270 -1.628 10 0 AAAEMO C[C@@H]1CC[NH2+][C@@H]([C@@H]2CNC(=O)CN2)N1 669379847 538445282 /nfs/dbraw/zinc/44/52/82/538445282.db2.gz KYFJYZKMPWYKAU-BKPPORCPSA-N 1 1 198.270 -1.628 10 0 AAAEMO OC[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@H](O)CC[N@@H+]12 5572700 527600507 /nfs/dbraw/zinc/60/05/07/527600507.db2.gz AIQMLBKBQCVDEY-UIAUGNHASA-N 1 1 189.211 -2.482 10 0 biogenic AAAEMO NC[C@]12C[NH2+]C[C@@H]1CS(=O)(=O)C2 675068453 537776968 /nfs/dbraw/zinc/77/69/68/537776968.db2.gz YAEYCGJUOZXIBE-RNFRBKRXSA-N 1 1 190.268 -1.421 10 0 AAAEMO CN1C[C@H]2C[NH2+]CCN2S1(=O)=O 675075602 537791993 /nfs/dbraw/zinc/79/19/93/537791993.db2.gz SDNQHYPCGNGRQR-ZCFIWIBFSA-N 1 1 191.256 -1.550 10 0 AAAEMO CN1C[C@@H]2C[NH2+]CCN2S1(=O)=O 675075601 537794295 /nfs/dbraw/zinc/79/42/95/537794295.db2.gz SDNQHYPCGNGRQR-LURJTMIESA-N 1 1 191.256 -1.550 10 0 AAAEMO Cn1nnc(CC2=C[C@@H](N)C[NH2+]C2)n1 675077517 537797773 /nfs/dbraw/zinc/79/77/73/537797773.db2.gz FTUJGYAEHPAWIQ-SSDOTTSWSA-N 1 1 194.242 -1.391 10 0 AAAEMO Cn1nnc(CC2=C[C@H](N)C[NH2+]C2)n1 675077519 537798575 /nfs/dbraw/zinc/79/85/75/537798575.db2.gz FTUJGYAEHPAWIQ-ZETCQYMHSA-N 1 1 194.242 -1.391 10 0 AAAEMO Cn1nnnc1C1=C[C@@H](N)C[NH2+]C1 675077260 537800589 /nfs/dbraw/zinc/80/05/89/537800589.db2.gz BPFKVSAWVXVIDH-ZCFIWIBFSA-N 1 1 180.215 -1.476 10 0 AAAEMO Cn1nnnc1C1=C[C@H](N)C[NH2+]C1 675077255 537800966 /nfs/dbraw/zinc/80/09/66/537800966.db2.gz BPFKVSAWVXVIDH-LURJTMIESA-N 1 1 180.215 -1.476 10 0 AAAEMO Cn1cnc(C(=O)C[NH3+])n1 82837884 537889560 /nfs/dbraw/zinc/88/95/60/537889560.db2.gz AOFHZSWHJGIDJV-UHFFFAOYSA-N 1 1 140.146 -1.044 10 0 AAAEMO NCC(=O)Nc1ccnn1C1C[NH2+]C1 725258878 537925133 /nfs/dbraw/zinc/92/51/33/537925133.db2.gz IIHKAFCNAHFMBM-UHFFFAOYSA-N 1 1 195.226 -1.075 10 0 AAAEMO CS(=O)(=O)NCC1(F)C[NH2+]C1 725272712 537936931 /nfs/dbraw/zinc/93/69/31/537936931.db2.gz KKQSGFPIICYZMS-UHFFFAOYSA-N 1 1 182.220 -1.153 10 0 AAAEMO C[C@@H](CO)C[N@H+]1C[C@H](O)[C@H](O)C1 160963343 538053884 /nfs/dbraw/zinc/05/38/84/538053884.db2.gz XFQURLQNIUCUHU-PRJMDXOYSA-N 1 1 175.228 -1.348 10 0 AAAEMO C[C@H](CO)C[N@H+]1C[C@H](O)[C@H](O)C1 160963229 538054982 /nfs/dbraw/zinc/05/49/82/538054982.db2.gz XFQURLQNIUCUHU-BIIVOSGPSA-N 1 1 175.228 -1.348 10 0 AAAEMO CC(=O)C[N@@H+]1C[C@H](O)[C@H](O)C1 198019224 538182334 /nfs/dbraw/zinc/18/23/34/538182334.db2.gz BQXHEVUJEAXEDT-KNVOCYPGSA-N 1 1 159.185 -1.387 10 0 AAAEMO CC(=O)C[N@H+]1C[C@H](O)[C@H](O)C1 198019224 538182340 /nfs/dbraw/zinc/18/23/40/538182340.db2.gz BQXHEVUJEAXEDT-KNVOCYPGSA-N 1 1 159.185 -1.387 10 0 AAAEMO C[C@H]([NH3+])C(=O)c1nnn(C)n1 211956804 538187423 /nfs/dbraw/zinc/18/74/23/538187423.db2.gz QUZZXKIRKNTHGQ-VKHMYHEASA-N 1 1 155.161 -1.260 10 0 AAAEMO C[C@@H]([NH3+])C(=O)c1nnnn1C 211956599 538187769 /nfs/dbraw/zinc/18/77/69/538187769.db2.gz PYGXZTDMLUUTBN-GSVOUGTGSA-N 1 1 155.161 -1.260 10 0 AAAEMO C[C@@H]([NH3+])C(=O)c1nnn(C)n1 211956865 538187846 /nfs/dbraw/zinc/18/78/46/538187846.db2.gz QUZZXKIRKNTHGQ-GSVOUGTGSA-N 1 1 155.161 -1.260 10 0 AAAEMO C[NH2+]CC(=O)c1nnn(C)n1 211956951 538188081 /nfs/dbraw/zinc/18/80/81/538188081.db2.gz UXZIAUSILMNJRT-UHFFFAOYSA-N 1 1 155.161 -1.388 10 0 AAAEMO Cn1nnc(C(=O)C[NH3+])n1 211739369 538189146 /nfs/dbraw/zinc/18/91/46/538189146.db2.gz UDAUXBFZJMEZBV-UHFFFAOYSA-N 1 1 141.134 -1.649 10 0 AAAEMO C[C@H]([NH3+])C(=O)c1nnnn1C 211956528 538189582 /nfs/dbraw/zinc/18/95/82/538189582.db2.gz PYGXZTDMLUUTBN-VKHMYHEASA-N 1 1 155.161 -1.260 10 0 AAAEMO CC[N@H+](CC(N)=O)C[C@H](O)COC 379360504 538362785 /nfs/dbraw/zinc/36/27/85/538362785.db2.gz CKCGZVRQNAKBAM-ZETCQYMHSA-N 1 1 190.243 -1.199 10 0 AAAEMO CC[N@H+](CC(N)=O)C[C@@H](O)COC 379360503 538363431 /nfs/dbraw/zinc/36/34/31/538363431.db2.gz CKCGZVRQNAKBAM-SSDOTTSWSA-N 1 1 190.243 -1.199 10 0 AAAEMO O=C1CN[C@H]([C@@H]2CNCC[NH2+]2)CN1 669378616 538444927 /nfs/dbraw/zinc/44/49/27/538444927.db2.gz JHARIBUDMKEAEQ-BQBZGAKWSA-N 1 1 184.243 -2.364 10 0 AAAEMO O=C1CN[C@@H]([C@@H]2CNCC[NH2+]2)CN1 669378617 538445061 /nfs/dbraw/zinc/44/50/61/538445061.db2.gz JHARIBUDMKEAEQ-NKWVEPMBSA-N 1 1 184.243 -2.364 10 0 AAAEMO C[C@@H]1CCN[C@H]([C@@H]2CNC(=O)CN2)[NH2+]1 669379849 538445104 /nfs/dbraw/zinc/44/51/04/538445104.db2.gz KYFJYZKMPWYKAU-FJXKBIBVSA-N 1 1 198.270 -1.628 10 0 AAAEMO C[C@@H]1CC[NH2+][C@H]([C@@H]2CNC(=O)CN2)N1 669379849 538445105 /nfs/dbraw/zinc/44/51/05/538445105.db2.gz KYFJYZKMPWYKAU-FJXKBIBVSA-N 1 1 198.270 -1.628 10 0 AAAEMO O=C1CN[C@H]([C@H]2CNCC[NH2+]2)CN1 669378619 538445266 /nfs/dbraw/zinc/44/52/66/538445266.db2.gz JHARIBUDMKEAEQ-RQJHMYQMSA-N 1 1 184.243 -2.364 10 0 AAAEMO C[C@@H]1CCN[C@@H]([C@H]2CNC(=O)CN2)[NH2+]1 669379851 538445342 /nfs/dbraw/zinc/44/53/42/538445342.db2.gz KYFJYZKMPWYKAU-ZXFLCMHBSA-N 1 1 198.270 -1.628 10 0 AAAEMO C[C@@H]1CC[NH2+][C@@H]([C@H]2CNC(=O)CN2)N1 669379851 538445344 /nfs/dbraw/zinc/44/53/44/538445344.db2.gz KYFJYZKMPWYKAU-ZXFLCMHBSA-N 1 1 198.270 -1.628 10 0 AAAEMO O=C1CN[C@@H]([C@H]2CNCC[NH2+]2)CN1 669378618 538445385 /nfs/dbraw/zinc/44/53/85/538445385.db2.gz JHARIBUDMKEAEQ-RNFRBKRXSA-N 1 1 184.243 -2.364 10 0 AAAEMO COCC[NH2+][C@@H]1CNCC[C@@H]1O 675058343 538449423 /nfs/dbraw/zinc/44/94/23/538449423.db2.gz AVECTTXZSDGQLY-SFYZADRCSA-N 1 1 174.244 -1.055 10 0 AAAEMO COCC[NH2+][C@@H]1CNCC[C@H]1O 675058341 538449447 /nfs/dbraw/zinc/44/94/47/538449447.db2.gz AVECTTXZSDGQLY-HTQZYQBOSA-N 1 1 174.244 -1.055 10 0 AAAEMO CS(=O)(=O)CC[C@@H]([NH3+])CN 675058789 538449516 /nfs/dbraw/zinc/44/95/16/538449516.db2.gz XTZGNDBHQOADQG-RXMQYKEDSA-N 1 1 166.246 -1.293 10 0 AAAEMO COCC[NH2+][C@H]1CNCC[C@H]1O 675058342 538449630 /nfs/dbraw/zinc/44/96/30/538449630.db2.gz AVECTTXZSDGQLY-JGVFFNPUSA-N 1 1 174.244 -1.055 10 0 AAAEMO CC1CNC([C@@H]2CNC(=O)CN2)[NH2+]C1 669379886 541349604 /nfs/dbraw/zinc/34/96/04/541349604.db2.gz LWBZLHAQGCESFI-CRMOQAEOSA-N 1 1 198.270 -1.771 10 0 AAAEMO CC1CNC([C@H]2CNC(=O)CN2)[NH2+]C1 669379889 541350210 /nfs/dbraw/zinc/35/02/10/541350210.db2.gz LWBZLHAQGCESFI-KDIYEYIXSA-N 1 1 198.270 -1.771 10 0 AAAEMO C[N@H+]1CC[C@@H](C(=O)NCC(N)=O)C1 306149928 757055763 /nfs/dbraw/zinc/05/57/63/757055763.db2.gz CEOUWFYLUCQYNK-ZCFIWIBFSA-N 1 1 185.227 -1.460 10 0 AAAEMO C[N@H+]1CC[C@H](C(=O)NCC(N)=O)C1 306149923 757056384 /nfs/dbraw/zinc/05/63/84/757056384.db2.gz CEOUWFYLUCQYNK-LURJTMIESA-N 1 1 185.227 -1.460 10 0 AAAEMO CO[C@@H]1C[N@@H+]([C@H](C)C(N)=O)C[C@H]1O 306514695 757067843 /nfs/dbraw/zinc/06/78/43/757067843.db2.gz AWOPITZJRJWENK-FSDSQADBSA-N 1 1 188.227 -1.448 10 0 AAAEMO CO[C@@H]1C[N@H+]([C@H](C)C(N)=O)C[C@H]1O 306514695 757067852 /nfs/dbraw/zinc/06/78/52/757067852.db2.gz AWOPITZJRJWENK-FSDSQADBSA-N 1 1 188.227 -1.448 10 0 AAAEMO CO[C@@H]1C[N@@H+]([C@@H](C)C(N)=O)C[C@H]1O 306514696 757068038 /nfs/dbraw/zinc/06/80/38/757068038.db2.gz AWOPITZJRJWENK-RRKCRQDMSA-N 1 1 188.227 -1.448 10 0 AAAEMO CO[C@@H]1C[N@H+]([C@@H](C)C(N)=O)C[C@H]1O 306514696 757068051 /nfs/dbraw/zinc/06/80/51/757068051.db2.gz AWOPITZJRJWENK-RRKCRQDMSA-N 1 1 188.227 -1.448 10 0 AAAEMO C[C@H](NC(=O)[C@H]1CC[N@@H+](C)C1)C(N)=O 306900698 757078048 /nfs/dbraw/zinc/07/80/48/757078048.db2.gz FODZCQWHVMZDDU-BQBZGAKWSA-N 1 1 199.254 -1.072 10 0 AAAEMO C[C@H](NC(=O)[C@@H]1CC[N@@H+](C)C1)C(N)=O 306900700 757079882 /nfs/dbraw/zinc/07/98/82/757079882.db2.gz FODZCQWHVMZDDU-NKWVEPMBSA-N 1 1 199.254 -1.072 10 0 AAAEMO OCC[N@@H+]1C[C@@H](CO)[C@@H](O)C1 307393819 757090633 /nfs/dbraw/zinc/09/06/33/757090633.db2.gz CELNZNBNVXXZSM-BQBZGAKWSA-N 1 1 161.201 -1.736 10 0 AAAEMO OCC[N@H+]1C[C@@H](O)[C@H](CO)C1 307393824 757091053 /nfs/dbraw/zinc/09/10/53/757091053.db2.gz CELNZNBNVXXZSM-NKWVEPMBSA-N 1 1 161.201 -1.736 10 0 AAAEMO OCC[N@H+]1C[C@H](O)[C@@H](CO)C1 307393834 757091245 /nfs/dbraw/zinc/09/12/45/757091245.db2.gz CELNZNBNVXXZSM-RQJHMYQMSA-N 1 1 161.201 -1.736 10 0 AAAEMO OCC[N@H+]1C[C@@H](O)[C@@H](CO)C1 307393827 757091309 /nfs/dbraw/zinc/09/13/09/757091309.db2.gz CELNZNBNVXXZSM-RNFRBKRXSA-N 1 1 161.201 -1.736 10 0 AAAEMO C[NH+]1CCN(C(=S)NN)CC1 39113904 571997503 /nfs/dbraw/zinc/99/75/03/571997503.db2.gz JNGXJKJTJUBQSH-UHFFFAOYSA-N 1 1 174.273 -1.018 10 0 AAAEMO OC[C@H](O)C[N@H+]1C[C@H](O)[C@@H](CO)C1 316247305 757112115 /nfs/dbraw/zinc/11/21/15/757112115.db2.gz VQEPDXJJGPFHPZ-PRJMDXOYSA-N 1 1 191.227 -2.375 10 0 AAAEMO CN(C)CC[N@H+]1C[C@@H](CO)[C@@H](O)C1 316043702 757112857 /nfs/dbraw/zinc/11/28/57/757112857.db2.gz DNOIFECIBXQLMF-IUCAKERBSA-N 1 1 188.271 -1.167 10 0 AAAEMO CN(C)CC[N@@H+]1C[C@@H](CO)[C@@H](O)C1 316043702 757112860 /nfs/dbraw/zinc/11/28/60/757112860.db2.gz DNOIFECIBXQLMF-IUCAKERBSA-N 1 1 188.271 -1.167 10 0 AAAEMO OC[C@H](O)C[N@H+]1C[C@@H](O)[C@@H](CO)C1 316247303 757113187 /nfs/dbraw/zinc/11/31/87/757113187.db2.gz VQEPDXJJGPFHPZ-BWZBUEFSSA-N 1 1 191.227 -2.375 10 0 AAAEMO OC[C@@H]1C[N@@H+](C[C@@H](O)CO)C[C@H]1O 316247309 757113283 /nfs/dbraw/zinc/11/32/83/757113283.db2.gz VQEPDXJJGPFHPZ-XLPZGREQSA-N 1 1 191.227 -2.375 10 0 AAAEMO CN(C)CC[N@@H+]1C[C@@H](O)[C@H](CO)C1 316043699 757113736 /nfs/dbraw/zinc/11/37/36/757113736.db2.gz DNOIFECIBXQLMF-DTWKUNHWSA-N 1 1 188.271 -1.167 10 0 AAAEMO CN(C)CC[N@H+]1C[C@@H](O)[C@H](CO)C1 316043699 757113750 /nfs/dbraw/zinc/11/37/50/757113750.db2.gz DNOIFECIBXQLMF-DTWKUNHWSA-N 1 1 188.271 -1.167 10 0 AAAEMO CN(C)CC[N@@H+]1C[C@H](O)[C@@H](CO)C1 316043697 757114398 /nfs/dbraw/zinc/11/43/98/757114398.db2.gz DNOIFECIBXQLMF-BDAKNGLRSA-N 1 1 188.271 -1.167 10 0 AAAEMO CN(C)CC[N@H+]1C[C@H](O)[C@@H](CO)C1 316043697 757114408 /nfs/dbraw/zinc/11/44/08/757114408.db2.gz DNOIFECIBXQLMF-BDAKNGLRSA-N 1 1 188.271 -1.167 10 0 AAAEMO CN(C)CC[N@@H+]1C[C@@H](O)[C@@H](CO)C1 316043704 757114574 /nfs/dbraw/zinc/11/45/74/757114574.db2.gz DNOIFECIBXQLMF-RKDXNWHRSA-N 1 1 188.271 -1.167 10 0 AAAEMO CN(C)CC[N@H+]1C[C@@H](O)[C@@H](CO)C1 316043704 757114589 /nfs/dbraw/zinc/11/45/89/757114589.db2.gz DNOIFECIBXQLMF-RKDXNWHRSA-N 1 1 188.271 -1.167 10 0 AAAEMO OC[C@@H]1C[N@@H+](C[C@@H](O)CO)C[C@@H]1O 316247307 757114802 /nfs/dbraw/zinc/11/48/02/757114802.db2.gz VQEPDXJJGPFHPZ-RNJXMRFFSA-N 1 1 191.227 -2.375 10 0 AAAEMO O[C@H]1C[NH+]2CCN1CC2 39077688 571953872 /nfs/dbraw/zinc/95/38/72/571953872.db2.gz XRPKXRDIJHTKPC-LURJTMIESA-N 1 1 128.175 -1.064 10 0 AAAEMO CS(=O)(=O)NCC[NH2+]C1COC1 82488058 572039791 /nfs/dbraw/zinc/03/97/91/572039791.db2.gz QDPZXVGPZWXTCU-UHFFFAOYSA-N 1 1 194.256 -1.476 10 0 AAAEMO OCC[N@H+]1C[C@H](O)[C@H](O)[C@@H]1CO 13328180 571979931 /nfs/dbraw/zinc/97/99/31/571979931.db2.gz SPYQWYTVWZBEHS-LYFYHCNISA-N 1 1 177.200 -2.623 10 0 AAAEMO OC1(O)C[NH2+]C1 13375230 571981061 /nfs/dbraw/zinc/98/10/61/571981061.db2.gz DOYHASJJXQUBRA-UHFFFAOYSA-N 1 1 89.094 -1.730 10 0 AAAEMO C[C@H]1CC[N@H+]1C(CO)(CO)CO 235561613 571994272 /nfs/dbraw/zinc/99/42/72/571994272.db2.gz FPSHDNMHBVOYTP-ZETCQYMHSA-N 1 1 175.228 -1.204 10 0 AAAEMO C[NH+](C)CCCNC[C@@H](O)CO 33607941 571998045 /nfs/dbraw/zinc/99/80/45/571998045.db2.gz RXFQHLJNQDJBEG-MRVPVSSYSA-N 1 1 176.260 -1.119 10 0 AAAEMO CN(C)CCC[NH2+]C[C@@H](O)CO 33607941 571998048 /nfs/dbraw/zinc/99/80/48/571998048.db2.gz RXFQHLJNQDJBEG-MRVPVSSYSA-N 1 1 176.260 -1.119 10 0 AAAEMO C[NH2+]C[C@H](C)CN1C[C@H](O)[C@H](O)C1 234388592 571998348 /nfs/dbraw/zinc/99/83/48/571998348.db2.gz HBAWXQAIIZEQAJ-XHNCKOQMSA-N 1 1 188.271 -1.121 10 0 AAAEMO CN(C)CC[N@@H+]1CC[C@@H](O)[C@@H](O)C1 687697501 572003117 /nfs/dbraw/zinc/00/31/17/572003117.db2.gz QROYUZDTMCTMTC-BDAKNGLRSA-N 1 1 188.271 -1.025 10 0 AAAEMO CN(C)CC[N@H+]1CC[C@@H](O)[C@@H](O)C1 687697501 572003119 /nfs/dbraw/zinc/00/31/19/572003119.db2.gz QROYUZDTMCTMTC-BDAKNGLRSA-N 1 1 188.271 -1.025 10 0 AAAEMO OC[C@@H](O)C[N@H+]1CC[C@@H](O)[C@@H](O)C1 687697518 572003157 /nfs/dbraw/zinc/00/31/57/572003157.db2.gz XARLLRBQLIDUAU-RNJXMRFFSA-N 1 1 191.227 -2.233 10 0 AAAEMO COC[C@@H]([NH3+])C(=O)Cc1cn(C)nn1 300229312 572009191 /nfs/dbraw/zinc/00/91/91/572009191.db2.gz WWDYANGSSVOBFO-SSDOTTSWSA-N 1 1 198.226 -1.100 10 0 AAAEMO C[C@H](O)CNC(=O)[C@@H]([NH3+])CC(N)=O 37482073 572156681 /nfs/dbraw/zinc/15/66/81/572156681.db2.gz JWDUVSNNOCPTRB-WHFBIAKZSA-N 1 1 189.215 -2.314 10 0 AAAEMO C[C@H](CN1CC(C[NH3+])C1)C(N)=O 84988128 572087852 /nfs/dbraw/zinc/08/78/52/572087852.db2.gz CHUIZXFDRPMUSE-ZCFIWIBFSA-N 1 1 171.244 -1.002 10 0 AAAEMO O[C@H]1[C@@H]2C[C@@H](O)C[N@@H+]2C[C@H]1O 36436848 572209954 /nfs/dbraw/zinc/20/99/54/572209954.db2.gz XJDUYDXRNMJERX-UCROKIRRSA-N 1 1 159.185 -1.843 10 0 AAAEMO CCO[C@@H]1C[NH2+]C[C@H]([C@H](O)CO)O1 308044148 572507180 /nfs/dbraw/zinc/50/71/80/572507180.db2.gz DQNGUSVBYMAAND-PRJMDXOYSA-N 1 1 191.227 -1.309 10 0 AAAEMO CC[NH2+][C@H]1CN=C(NC(N)=O)NC1=O 142094903 573134833 /nfs/dbraw/zinc/13/48/33/573134833.db2.gz GFZWYJYFJLYYTE-BYPYZUCNSA-N 1 1 199.214 -1.881 10 0 AAAEMO CO[C@@H]1C[N@@H+]([C@@H](C)C(N)=O)C[C@@H]1O 686242527 573251500 /nfs/dbraw/zinc/25/15/00/573251500.db2.gz AWOPITZJRJWENK-LYFYHCNISA-N 1 1 188.227 -1.448 10 0 AAAEMO CO[C@@H]1C[N@H+]([C@@H](C)C(N)=O)C[C@@H]1O 686242527 573251504 /nfs/dbraw/zinc/25/15/04/573251504.db2.gz AWOPITZJRJWENK-LYFYHCNISA-N 1 1 188.227 -1.448 10 0 AAAEMO CN(CCC(N)=O)C[C@@H](O)C[NH3+] 308086896 572659702 /nfs/dbraw/zinc/65/97/02/572659702.db2.gz PFOIPBAEMLJOEK-LURJTMIESA-N 1 1 175.232 -1.887 10 0 AAAEMO CO[C@@H]1C[N@@H+]([C@H](C)C(N)=O)C[C@@H]1O 686242525 573253717 /nfs/dbraw/zinc/25/37/17/573253717.db2.gz AWOPITZJRJWENK-DSYKOEDSSA-N 1 1 188.227 -1.448 10 0 AAAEMO CN(CCCO)C[C@H](O)C[NH3+] 307935726 572794078 /nfs/dbraw/zinc/79/40/78/572794078.db2.gz XYNQOSXOODHCIX-SSDOTTSWSA-N 1 1 162.233 -1.380 10 0 AAAEMO C[C@@H](O)[C@@H]([NH3+])c1nnc(N)n1N 87588256 573962231 /nfs/dbraw/zinc/96/22/31/573962231.db2.gz MOPGYVFUKIJQKK-PWNYCUMCSA-N 1 1 172.192 -2.045 10 0 AAAEMO CNC(=O)CC[N@H+]1CCNC(=O)CC1 1115986159 757586657 /nfs/dbraw/zinc/58/66/57/757586657.db2.gz ZDZNRXXSIMXJFK-UHFFFAOYSA-N 1 1 199.254 -1.056 10 0 AAAEMO C[N@H+]1CC[C@@H](CNC(=O)CC(N)=O)C1 1116181132 757589425 /nfs/dbraw/zinc/58/94/25/757589425.db2.gz IFPKEVIPLSQCOH-ZETCQYMHSA-N 1 1 199.254 -1.070 10 0 AAAEMO COCC[N@H+]1CC[C@](O)(C(N)=O)C1 308142849 572831083 /nfs/dbraw/zinc/83/10/83/572831083.db2.gz MJHHFINPGQREDN-MRVPVSSYSA-N 1 1 188.227 -1.445 10 0 AAAEMO C[N@H+]1CC[C@H](CNC(=O)CC(N)=O)C1 1116181131 757593695 /nfs/dbraw/zinc/59/36/95/757593695.db2.gz IFPKEVIPLSQCOH-SSDOTTSWSA-N 1 1 199.254 -1.070 10 0 AAAEMO NC(=O)C[N@H+]1CC[C@@]2(CNC(=O)C2)C1 1116842129 757618070 /nfs/dbraw/zinc/61/80/70/757618070.db2.gz XFSSIXCYHMLRIL-SECBINFHSA-N 1 1 197.238 -1.316 10 0 AAAEMO NC(=O)C[N@H+]1CC[C@]2(CNC(=O)C2)C1 1116842130 757619192 /nfs/dbraw/zinc/61/91/92/757619192.db2.gz XFSSIXCYHMLRIL-VIFPVBQESA-N 1 1 197.238 -1.316 10 0 AAAEMO Nc1nc2c(n1N)CC[C@@H]([NH3+])C2 76122432 572943745 /nfs/dbraw/zinc/94/37/45/572943745.db2.gz IVDNJKZMYADQQD-SCSAIBSYSA-N 1 1 167.216 -1.005 10 0 AAAEMO Cc1nc(=NC(=O)[C@H]2CC[NH2+]2)n(C)[nH]1 1118139318 757657023 /nfs/dbraw/zinc/65/70/23/757657023.db2.gz HSMNGZWWLQTKBV-ZCFIWIBFSA-N 1 1 195.226 -1.154 10 0 AAAEMO NCc1nnnn1CCC[NH3+] 1118136513 757661709 /nfs/dbraw/zinc/66/17/09/757661709.db2.gz ZNZZZTRJUIXNJK-UHFFFAOYSA-N 1 1 156.193 -1.519 10 0 AAAEMO CC(C)OC[C@H](N)C(=O)NCC[NH3+] 1118569271 757697332 /nfs/dbraw/zinc/69/73/32/757697332.db2.gz UNXGXQCKQPXWME-ZETCQYMHSA-N 1 1 189.259 -1.186 10 0 AAAEMO C[C@@H](N)[C@@H]([NH3+])CO 104561956 573013128 /nfs/dbraw/zinc/01/31/28/573013128.db2.gz MEJXMJZVIHRKKL-DMTCNVIQSA-N 1 1 104.153 -1.347 10 0 AAAEMO NC(=O)C[N@H+]1CC[C@@]2(O)C[C@H]2C1 1118563541 757702007 /nfs/dbraw/zinc/70/20/07/757702007.db2.gz NGTURFCYZOJBIZ-POYBYMJQSA-N 1 1 170.212 -1.072 10 0 AAAEMO N[C@@H](CO)C(=O)NCC[NH3+] 104569697 573017766 /nfs/dbraw/zinc/01/77/66/573017766.db2.gz CTXWIHCKLFJEAO-BYPYZUCNSA-N 1 1 147.178 -2.619 10 0 AAAEMO Nc1nc(N)[nH+]c(N2CC(CO)C2)n1 1118808203 757713149 /nfs/dbraw/zinc/71/31/49/757713149.db2.gz OVDCMLXHSFWSGJ-UHFFFAOYSA-N 1 1 196.214 -1.536 10 0 AAAEMO NC(=O)C[C@@H]1C[N@H+](CCO)CCO1 1118846950 757717214 /nfs/dbraw/zinc/71/72/14/757717214.db2.gz BOJKJTSSZORVOM-SSDOTTSWSA-N 1 1 188.227 -1.445 10 0 AAAEMO NC(=O)C[C@@H]1C[N@@H+](CCO)CCO1 1118846950 757717239 /nfs/dbraw/zinc/71/72/39/757717239.db2.gz BOJKJTSSZORVOM-SSDOTTSWSA-N 1 1 188.227 -1.445 10 0 AAAEMO C[C@@H](O)C[N@H+]1C[C@H](O)C[C@H]1C(N)=O 1118855469 757721582 /nfs/dbraw/zinc/72/15/82/757721582.db2.gz IAEWAZBRKYQLKJ-QYNIQEEDSA-N 1 1 188.227 -1.712 10 0 AAAEMO NC(=O)C[N@@H+]1C[C@H]2C(=O)OC[C@H]2C1 1118850799 757721625 /nfs/dbraw/zinc/72/16/25/757721625.db2.gz RFQYJRSQZXIKNB-PHDIDXHHSA-N 1 1 184.195 -1.424 10 0 AAAEMO NC(=O)C[C@H]1C[N@H+](CCO)CCO1 1118846951 757723143 /nfs/dbraw/zinc/72/31/43/757723143.db2.gz BOJKJTSSZORVOM-ZETCQYMHSA-N 1 1 188.227 -1.445 10 0 AAAEMO NC(=O)C[C@H]1C[N@@H+](CCO)CCO1 1118846951 757723168 /nfs/dbraw/zinc/72/31/68/757723168.db2.gz BOJKJTSSZORVOM-ZETCQYMHSA-N 1 1 188.227 -1.445 10 0 AAAEMO NC(=O)C(=O)NC12CC[NH+](CC1)C2 1119599541 757787169 /nfs/dbraw/zinc/78/71/69/757787169.db2.gz KIVVKKDYLKRXFU-UHFFFAOYSA-N 1 1 183.211 -1.564 10 0 AAAEMO [NH3+]CC1(N2CCOCC2)CNC1 257937328 573055018 /nfs/dbraw/zinc/05/50/18/573055018.db2.gz UMVBCIUJYNUPRJ-UHFFFAOYSA-N 1 1 171.244 -1.381 10 0 AAAEMO C[C@@H]1[C@H](NC(=O)C(N)=O)CC[N@H+]1C 1119642334 757800087 /nfs/dbraw/zinc/80/00/87/757800087.db2.gz VTPIBMPBPAWJML-PHDIDXHHSA-N 1 1 185.227 -1.320 10 0 AAAEMO C[C@H]1[C@H](NC(=O)C(N)=O)CC[N@H+]1C 1119642333 757800163 /nfs/dbraw/zinc/80/01/63/757800163.db2.gz VTPIBMPBPAWJML-NTSWFWBYSA-N 1 1 185.227 -1.320 10 0 AAAEMO C[C@H]1[C@@H](NC(=O)C(N)=O)CC[N@H+]1C 1119642336 757800955 /nfs/dbraw/zinc/80/09/55/757800955.db2.gz VTPIBMPBPAWJML-WDSKDSINSA-N 1 1 185.227 -1.320 10 0 AAAEMO C[C@@H]1[C@@H](NC(=O)C(N)=O)CC[N@H+]1C 1119642335 757801561 /nfs/dbraw/zinc/80/15/61/757801561.db2.gz VTPIBMPBPAWJML-RITPCOANSA-N 1 1 185.227 -1.320 10 0 AAAEMO O=C1CC[N@@H+](C[C@@H](O)CO)CCN1 1119753225 757802100 /nfs/dbraw/zinc/80/21/00/757802100.db2.gz KGYYCIVNHGYYTL-SSDOTTSWSA-N 1 1 188.227 -1.839 10 0 AAAEMO C[NH2+]C[C@@H]([NH2+]C)C(=O)[O-] 104619185 573080062 /nfs/dbraw/zinc/08/00/62/573080062.db2.gz AWNBKWIVRUZDKR-SCSAIBSYSA-N 1 1 132.163 -1.122 10 0 AAAEMO CNC(=O)C[C@@H]([NH3+])C(N)=O 85624505 573093960 /nfs/dbraw/zinc/09/39/60/573093960.db2.gz LGOBGVOHOLQSMK-GSVOUGTGSA-N 1 1 145.162 -2.065 10 0 AAAEMO CNC(=O)C[C@@H](C[NH3+])NC 85623962 573093977 /nfs/dbraw/zinc/09/39/77/573093977.db2.gz PHPIXKWGQZLVTN-YFKPBYRVSA-N 1 1 145.206 -1.331 10 0 AAAEMO NC1=[NH+]N[C@@H](N)[C@@H]1N 104638086 573106090 /nfs/dbraw/zinc/10/60/90/573106090.db2.gz FWKJLMMCGKLFBB-NHYDCYSISA-N 1 1 115.140 -2.526 10 0 AAAEMO C[C@@]1(O)CC[N@H+]([C@@H]2CC(=O)NC2=O)C1 235472364 573125560 /nfs/dbraw/zinc/12/55/60/573125560.db2.gz GDBYWTZSPOHPJC-HZGVNTEJSA-N 1 1 198.222 -1.142 10 0 AAAEMO NNC[NH2+]CCN1CCOCC1 258567116 573166560 /nfs/dbraw/zinc/16/65/60/573166560.db2.gz CLZQYNOCIGQABG-UHFFFAOYSA-N 1 1 174.248 -1.671 10 0 AAAEMO O=C(COC1C[NH2+]C1)N1CCNCC1 308885793 573189139 /nfs/dbraw/zinc/18/91/39/573189139.db2.gz STWWBTJARGUWGR-UHFFFAOYSA-N 1 1 199.254 -1.593 10 0 AAAEMO C[NH+](C)CCN[C@@H](CO)C(N)=O 130199776 573208014 /nfs/dbraw/zinc/20/80/14/573208014.db2.gz HTQUWMPGOULKSZ-LURJTMIESA-N 1 1 175.232 -2.016 10 0 AAAEMO NC(=O)C[NH2+]CC(=O)N1CCCC1=O 308517125 573208196 /nfs/dbraw/zinc/20/81/96/573208196.db2.gz OGKKGKSQVIHBMZ-UHFFFAOYSA-N 1 1 199.210 -1.790 10 0 AAAEMO C[N@H+]1C[C@@H]2CNC[C@H](C1)N2 104710657 573214336 /nfs/dbraw/zinc/21/43/36/573214336.db2.gz XIQKUWVPBGEXNI-KNVOCYPGSA-N 1 1 141.218 -1.138 10 0 AAAEMO CN1C[C@@H]2C[NH2+]C[C@H](C1)N2 104710657 573214340 /nfs/dbraw/zinc/21/43/40/573214340.db2.gz XIQKUWVPBGEXNI-KNVOCYPGSA-N 1 1 141.218 -1.138 10 0 AAAEMO C[N@@H+]1CCO[C@@H](CNN)C1 86005202 573224626 /nfs/dbraw/zinc/22/46/26/573224626.db2.gz CFJRUTXNEFAPRI-LURJTMIESA-N 1 1 145.206 -1.220 10 0 AAAEMO C[N@H+]1CCO[C@@H](CNN)C1 86005202 573224631 /nfs/dbraw/zinc/22/46/31/573224631.db2.gz CFJRUTXNEFAPRI-LURJTMIESA-N 1 1 145.206 -1.220 10 0 AAAEMO CN1CCN(C2CN(CC[NH3+])C2)CC1 107189054 573227074 /nfs/dbraw/zinc/22/70/74/573227074.db2.gz JOTJKWBBFHQDQT-UHFFFAOYSA-N 1 1 198.314 -1.123 10 0 AAAEMO CNC(=O)C1(C(=O)NC)CCC[N@@H+]1C 238321343 573227641 /nfs/dbraw/zinc/22/76/41/573227641.db2.gz BMWULFTUNAHNBG-UHFFFAOYSA-N 1 1 199.254 -1.057 10 0 AAAEMO CNC(=O)C1(C(=O)NC)CCC[N@H+]1C 238321343 573227644 /nfs/dbraw/zinc/22/76/44/573227644.db2.gz BMWULFTUNAHNBG-UHFFFAOYSA-N 1 1 199.254 -1.057 10 0 AAAEMO CN1C[C@H](O)C[NH2+]CC1=O 238322688 573235448 /nfs/dbraw/zinc/23/54/48/573235448.db2.gz SQCGBJHXDXODEZ-RXMQYKEDSA-N 1 1 144.174 -1.591 10 0 AAAEMO OC[C@@H](O)C[N@H+]1CC[C@@H](O)C1 115967671 573239235 /nfs/dbraw/zinc/23/92/35/573239235.db2.gz LVNHFJFINQPLPD-RQJHMYQMSA-N 1 1 161.201 -1.594 10 0 AAAEMO CO[C@@H]1C[N@H+]([C@H](C)C(N)=O)C[C@@H]1O 686242525 573253726 /nfs/dbraw/zinc/25/37/26/573253726.db2.gz AWOPITZJRJWENK-DSYKOEDSSA-N 1 1 188.227 -1.448 10 0 AAAEMO CN1CCN(C[C@@](C)([NH3+])CO)CC1 82884583 573257908 /nfs/dbraw/zinc/25/79/08/573257908.db2.gz GWHVCMQKTORHQN-SECBINFHSA-N 1 1 187.287 -1.057 10 0 AAAEMO C[C@@H]1CN(C[C@H]([NH3+])CO)CCN1C 82882010 573260997 /nfs/dbraw/zinc/26/09/97/573260997.db2.gz YWSYZKDGZWOOFM-BDAKNGLRSA-N 1 1 187.287 -1.058 10 0 AAAEMO [NH3+]CN1CCCNCC1=O 258276682 573285066 /nfs/dbraw/zinc/28/50/66/573285066.db2.gz UZIHOFREQIFVIM-UHFFFAOYSA-N 1 1 143.190 -1.276 10 0 AAAEMO CC[NH2+]C[C@H](N)CN 259073645 573297875 /nfs/dbraw/zinc/29/78/75/573297875.db2.gz XNWMYTRXARHLJI-RXMQYKEDSA-N 1 1 117.196 -1.118 10 0 AAAEMO CC[NH2+]C[C@@H](N)CN 259073654 573297962 /nfs/dbraw/zinc/29/79/62/573297962.db2.gz XNWMYTRXARHLJI-YFKPBYRVSA-N 1 1 117.196 -1.118 10 0 AAAEMO NC(=O)NCCNC1CC([NH3+])C1 132814667 573341599 /nfs/dbraw/zinc/34/15/99/573341599.db2.gz SQSUFUNBALQHKM-UHFFFAOYSA-N 1 1 172.232 -1.266 10 0 AAAEMO NC[C@@H]([NH3+])[C@@H]1CCS(=O)(=O)C1 258306048 573341674 /nfs/dbraw/zinc/34/16/74/573341674.db2.gz WVGAYALHOGJSQH-PHDIDXHHSA-N 1 1 178.257 -1.293 10 0 AAAEMO COC[C@H]([NH3+])C(=O)Cc1cnn(C)n1 308554413 573343323 /nfs/dbraw/zinc/34/33/23/573343323.db2.gz YZCWERFGCCNXEG-ZETCQYMHSA-N 1 1 198.226 -1.100 10 0 AAAEMO NCC(=O)NCC(=O)N[C@@H]1C[C@H]1[NH3+] 308556986 573343820 /nfs/dbraw/zinc/34/38/20/573343820.db2.gz ZWEJPFGQKBVOEW-RFZPGFLSSA-N 1 1 186.215 -2.723 10 0 AAAEMO NC[C@H]([NH3+])[C@@H]1CCS(=O)(=O)C1 258306050 573344550 /nfs/dbraw/zinc/34/45/50/573344550.db2.gz WVGAYALHOGJSQH-RITPCOANSA-N 1 1 178.257 -1.293 10 0 AAAEMO NCC(=O)NCC(=O)N[C@H]1C[C@H]1[NH3+] 308556987 573344648 /nfs/dbraw/zinc/34/46/48/573344648.db2.gz ZWEJPFGQKBVOEW-UHNVWZDZSA-N 1 1 186.215 -2.723 10 0 AAAEMO C[C@H](O)CC[N@@H+](C)C[C@H](N)C(N)=O 253037621 573346311 /nfs/dbraw/zinc/34/63/11/573346311.db2.gz YKZBFDFWARIROQ-BQBZGAKWSA-N 1 1 189.259 -1.498 10 0 AAAEMO C[N@@H+]1CCN(N)[C@H](CO)C1 107116517 573352137 /nfs/dbraw/zinc/35/21/37/573352137.db2.gz UJTAGPMHXFWXIT-LURJTMIESA-N 1 1 145.206 -1.532 10 0 AAAEMO C[N@H+]1CCN(N)[C@H](CO)C1 107116517 573352141 /nfs/dbraw/zinc/35/21/41/573352141.db2.gz UJTAGPMHXFWXIT-LURJTMIESA-N 1 1 145.206 -1.532 10 0 AAAEMO CC(=O)NCC[N@@H+](C)[C@H](C)C(N)=O 308374872 573373533 /nfs/dbraw/zinc/37/35/33/573373533.db2.gz MRUAJJNGZSNFRS-ZCFIWIBFSA-N 1 1 187.243 -1.072 10 0 AAAEMO CC(=O)NCC[N@H+](C)[C@H](C)C(N)=O 308374872 573373536 /nfs/dbraw/zinc/37/35/36/573373536.db2.gz MRUAJJNGZSNFRS-ZCFIWIBFSA-N 1 1 187.243 -1.072 10 0 AAAEMO NC(=O)CN[C@@H]1CC[C@@H]([NH3+])C1 86396734 573404288 /nfs/dbraw/zinc/40/42/88/573404288.db2.gz SHFLFUXDWUSLNT-PHDIDXHHSA-N 1 1 157.217 -1.059 10 0 AAAEMO NC(=O)CN[C@H]1CC[C@@H]([NH3+])C1 86396732 573407867 /nfs/dbraw/zinc/40/78/67/573407867.db2.gz SHFLFUXDWUSLNT-RITPCOANSA-N 1 1 157.217 -1.059 10 0 AAAEMO NC(=O)CN[C@H]1CC[C@H]([NH3+])C1 86396737 573408048 /nfs/dbraw/zinc/40/80/48/573408048.db2.gz SHFLFUXDWUSLNT-WDSKDSINSA-N 1 1 157.217 -1.059 10 0 AAAEMO COC(=O)[C@@H](O)C[N@@H+](C)C[C@@H](C)O 308385594 573410115 /nfs/dbraw/zinc/41/01/15/573410115.db2.gz WRYGHGNYUDBQSJ-RQJHMYQMSA-N 1 1 191.227 -1.167 10 0 AAAEMO CC(CO)(CO)C[NH2+]CCN 133641575 573423138 /nfs/dbraw/zinc/42/31/38/573423138.db2.gz YXLYQSKENKQJJS-UHFFFAOYSA-N 1 1 162.233 -1.474 10 0 AAAEMO [NH3+]CNS(=O)(=O)N1CCCC1 258022106 573436297 /nfs/dbraw/zinc/43/62/97/573436297.db2.gz RPULDYCEQSDPQS-UHFFFAOYSA-N 1 1 179.245 -1.167 10 0 AAAEMO COCCNC(=O)[C@H](C)[NH2+]CCN 50523121 573440380 /nfs/dbraw/zinc/44/03/80/573440380.db2.gz DTRIQXMGXSGOKU-ZETCQYMHSA-N 1 1 189.259 -1.314 10 0 AAAEMO C[C@H]([NH2+]CCN)C(=O)NC(N)=O 50523162 573443250 /nfs/dbraw/zinc/44/32/50/573443250.db2.gz COALFNHSBLOVHD-BYPYZUCNSA-N 1 1 174.204 -1.882 10 0 AAAEMO CNC(=O)NC(=O)[C@@H](C)[NH2+]CCN 50523157 573443344 /nfs/dbraw/zinc/44/33/44/573443344.db2.gz VLDQCYOOBRSRFM-RXMQYKEDSA-N 1 1 188.231 -1.621 10 0 AAAEMO CN1CC[C@@]2(C[NH+]=C(N)N2)C1 86457357 573443540 /nfs/dbraw/zinc/44/35/40/573443540.db2.gz NBEINQYTVNCNSB-SSDOTTSWSA-N 1 1 154.217 -1.021 10 0 AAAEMO CN1N=[O+]C(=O)C1CNCCO 83235992 573446008 /nfs/dbraw/zinc/44/60/08/573446008.db2.gz YURRKSYRTXZPIW-UHFFFAOYSA-O 1 1 174.180 -1.713 10 0 AAAEMO COC(=O)[C@@H]1C[NH2+][C@@H](CCO)CO1 215215649 573454703 /nfs/dbraw/zinc/45/47/03/573454703.db2.gz HIMQUSXWSXXWEU-BQBZGAKWSA-N 1 1 189.211 -1.101 10 0 AAAEMO OCC[C@H]1CN(C2=[NH+]CCN2)CCN1 215214268 573455312 /nfs/dbraw/zinc/45/53/12/573455312.db2.gz OEDKRTPMOUTYAF-QMMMGPOBSA-N 1 1 198.270 -1.398 10 0 AAAEMO C[C@H](O)[C@@H](O)C[NH2+]CCN 78443392 573456873 /nfs/dbraw/zinc/45/68/73/573456873.db2.gz XYLJEBNJMFXGJQ-WDSKDSINSA-N 1 1 148.206 -1.724 10 0 AAAEMO C[C@H](CC(N)=O)[NH2+][C@H](C[NH3+])C(=O)[O-] 300806472 571943354 /nfs/dbraw/zinc/94/33/54/571943354.db2.gz ABGGXCZPTZLRHR-RFZPGFLSSA-N 1 1 189.215 -1.748 10 0 AAAEMO C[C@@H]1CNC[C@H](O)C[NH2+]1 238402714 573460521 /nfs/dbraw/zinc/46/05/21/573460521.db2.gz ZKUHDXZHNZZDSM-RITPCOANSA-N 1 1 130.191 -1.071 10 0 AAAEMO O=[N+]1CCOCC1C[C@H](O)CO 687757282 571954303 /nfs/dbraw/zinc/95/43/03/571954303.db2.gz ORDMBJHNOUNAOL-BQBZGAKWSA-N 1 1 175.184 -1.290 10 0 AAAEMO CN(C)c1nc(N)nc([C@@H]([NH3+])CO)n1 32207116 571972599 /nfs/dbraw/zinc/97/25/99/571972599.db2.gz UJQYMRLYCLTESY-BYPYZUCNSA-N 1 1 198.230 -1.488 10 0 AAAEMO C[N@H+]1CC[C@H](CCNC(=O)C(N)=O)C1 258664104 573471820 /nfs/dbraw/zinc/47/18/20/573471820.db2.gz CAPPNNRVSQBKOC-ZETCQYMHSA-N 1 1 199.254 -1.070 10 0 AAAEMO C[N@@H+]1CCN(C=O)[C@@H](CO)C1 165124320 571997599 /nfs/dbraw/zinc/99/75/99/571997599.db2.gz SWFSLMAPFMQVPL-SSDOTTSWSA-N 1 1 158.201 -1.249 10 0 AAAEMO C[N@H+]1CCN(C=O)[C@@H](CO)C1 165124320 571997602 /nfs/dbraw/zinc/99/76/02/571997602.db2.gz SWFSLMAPFMQVPL-SSDOTTSWSA-N 1 1 158.201 -1.249 10 0 AAAEMO OC[C@H]1[NH2+]C[C@@H](F)[C@@H](O)[C@@H]1O 13687181 571988632 /nfs/dbraw/zinc/98/86/32/571988632.db2.gz KXZREBFWDJJIRA-KVTDHHQDSA-N 1 1 165.164 -1.990 10 0 AAAEMO NC(=[NH2+])NCCS[C@H]([NH3+])C(=O)[O-] 98189652 572018416 /nfs/dbraw/zinc/01/84/16/572018416.db2.gz IPHAQDHHQXLPOT-VKHMYHEASA-N 1 1 192.244 -1.428 10 0 AAAEMO OCCC[N@H+]1CC[C@](O)(CO)C1 313628965 573490598 /nfs/dbraw/zinc/49/05/98/573490598.db2.gz DIPRVJQDPOCRLC-MRVPVSSYSA-N 1 1 175.228 -1.202 10 0 AAAEMO O=C(NC1[C@@H]2C[NH2+]C[C@H]12)c1ncn[nH]1 82504794 572035111 /nfs/dbraw/zinc/03/51/11/572035111.db2.gz OPGMRATYUKXFCW-XEAPYIEGSA-N 1 1 193.210 -1.248 10 0 AAAEMO COC[C@@H]([NH2+][C@H](C)C(N)=O)C(N)=O 308398226 573499289 /nfs/dbraw/zinc/49/92/89/573499289.db2.gz FUSLTKYAXCCNHZ-RFZPGFLSSA-N 1 1 189.215 -2.050 10 0 AAAEMO COC[C@H]([NH2+][C@@H](C)C(N)=O)C(N)=O 308398228 573499385 /nfs/dbraw/zinc/49/93/85/573499385.db2.gz FUSLTKYAXCCNHZ-WHFBIAKZSA-N 1 1 189.215 -2.050 10 0 AAAEMO N[C@]1(C[NH3+])C[C@H]1CO 211866062 573506018 /nfs/dbraw/zinc/50/60/18/573506018.db2.gz ILBDAIGNCXJGIT-WHFBIAKZSA-N 1 1 116.164 -1.345 10 0 AAAEMO CC(=O)NCC[C@@H](N)C[NH3+] 211868790 573507327 /nfs/dbraw/zinc/50/73/27/573507327.db2.gz IACJCSMWDMWGJP-ZCFIWIBFSA-N 1 1 145.206 -1.201 10 0 AAAEMO C[C@@H](C[N@H+]1C[C@H](O)[C@H](O)C1)C(N)=[NH2+] 235137914 572535348 /nfs/dbraw/zinc/53/53/48/572535348.db2.gz WBIPUCSNOZNZBE-LYFYHCNISA-N 1 1 187.243 -1.404 10 0 AAAEMO C[C@@H](CN1C[C@H](O)[C@H](O)C1)C(N)=[NH2+] 235137914 572535351 /nfs/dbraw/zinc/53/53/51/572535351.db2.gz WBIPUCSNOZNZBE-LYFYHCNISA-N 1 1 187.243 -1.404 10 0 AAAEMO CN1CCN([C@@]2(C[NH3+])CC[NH2+]C2)CC1 257822460 573518777 /nfs/dbraw/zinc/51/87/77/573518777.db2.gz DTASRBXSHSZQNZ-SNVBAGLBSA-N 1 1 198.314 -1.075 10 0 AAAEMO C[C@@H](C[NH+](C)C)N[C@@H]1CC(=O)NC1=O 130403770 573531378 /nfs/dbraw/zinc/53/13/78/573531378.db2.gz XGAKVNCKWFJMTL-NKWVEPMBSA-N 1 1 199.254 -1.059 10 0 AAAEMO O=C1C[NH2+]C[C@@H]1O 78582168 573535542 /nfs/dbraw/zinc/53/55/42/573535542.db2.gz JZLMQEAGRSLXKD-VKHMYHEASA-N 1 1 101.105 -1.480 10 0 AAAEMO C[N@H+](CC(N)=O)C(CO)CO 307890116 572736257 /nfs/dbraw/zinc/73/62/57/572736257.db2.gz YQJOMDQBEXGVCI-UHFFFAOYSA-N 1 1 162.189 -2.243 10 0 AAAEMO NC(=S)[C@@H]1C[N@H+](CCO)CCO1 86656199 573549242 /nfs/dbraw/zinc/54/92/42/573549242.db2.gz UDEBMBVMBHGTQB-LURJTMIESA-N 1 1 190.268 -1.034 10 0 AAAEMO NC(=S)[C@@H]1C[N@@H+](CCO)CCO1 86656199 573549248 /nfs/dbraw/zinc/54/92/48/573549248.db2.gz UDEBMBVMBHGTQB-LURJTMIESA-N 1 1 190.268 -1.034 10 0 AAAEMO CC([NH3+])C(=O)C(N)=O 205154002 572814472 /nfs/dbraw/zinc/81/44/72/572814472.db2.gz VOFIZQLSDNPRKV-GSVOUGTGSA-N 1 1 116.120 -1.128 10 0 AAAEMO C[C@H](C[NH3+])CNC[C@H](O)C(N)=O 307957840 572839845 /nfs/dbraw/zinc/83/98/45/572839845.db2.gz HPPGXBQYHGDXRC-RITPCOANSA-N 1 1 175.232 -1.983 10 0 AAAEMO COC(=O)[C@@H](O)C[N@@H+](C)CC(N)=O 308146410 572854907 /nfs/dbraw/zinc/85/49/07/572854907.db2.gz ZDSQFDBPPYDJJZ-YFKPBYRVSA-N 1 1 190.199 -2.063 10 0 AAAEMO COCC[NH2+]CNN 258778957 573568236 /nfs/dbraw/zinc/56/82/36/573568236.db2.gz ZOLTUGYZGFDARN-UHFFFAOYSA-N 1 1 119.168 -1.357 10 0 AAAEMO CN[C@@H](NN)[C@@H]1CC[N@@H+](C)C1 259113205 573573054 /nfs/dbraw/zinc/57/30/54/573573054.db2.gz FWPBEZXDZCYFDN-RQJHMYQMSA-N 1 1 158.249 -1.053 10 0 AAAEMO NC(=O)[C@@H](N)C[NH2+]Cc1ccncn1 236293267 572967905 /nfs/dbraw/zinc/96/79/05/572967905.db2.gz GHLAUYIACGGIAL-ZETCQYMHSA-N 1 1 195.226 -1.621 10 0 AAAEMO COC(=O)NC(=O)C[N@H+](C)CCO 49634126 573014154 /nfs/dbraw/zinc/01/41/54/573014154.db2.gz RPOCVCPQXFTTBH-UHFFFAOYSA-N 1 1 190.199 -1.207 10 0 AAAEMO N[C@@H]1C[NH2+]C[C@@H](O)[C@@H]1O 104560244 573014157 /nfs/dbraw/zinc/01/41/57/573014157.db2.gz JRBHDNRAPVIZTR-UOWFLXDJSA-N 1 1 132.163 -2.361 10 0 AAAEMO COC(=O)NC(=O)C[N@@H+](C)CCO 49634126 573014158 /nfs/dbraw/zinc/01/41/58/573014158.db2.gz RPOCVCPQXFTTBH-UHFFFAOYSA-N 1 1 190.199 -1.207 10 0 AAAEMO C[C@H](N)[C@H]([NH3+])CO 104561937 573014548 /nfs/dbraw/zinc/01/45/48/573014548.db2.gz MEJXMJZVIHRKKL-IUYQGCFVSA-N 1 1 104.153 -1.347 10 0 AAAEMO CCN1C[C@H](O)C[NH2+]CC1=O 238248139 573028843 /nfs/dbraw/zinc/02/88/43/573028843.db2.gz PNZSQJZKPLURNB-ZCFIWIBFSA-N 1 1 158.201 -1.201 10 0 AAAEMO N[C@@H](CO)[C@@H](O)C[NH3+] 141831442 573038029 /nfs/dbraw/zinc/03/80/29/573038029.db2.gz XZXHZMMPPLVBHM-IMJSIDKUSA-N 1 1 120.152 -2.374 10 0 AAAEMO CCNC(=O)C[N@H+](C)C[C@@H](O)CO 308239422 573058115 /nfs/dbraw/zinc/05/81/15/573058115.db2.gz SAUMOQWMXPOJAO-SSDOTTSWSA-N 1 1 190.243 -1.593 10 0 AAAEMO CCNC(=O)C[N@@H+](C)C[C@@H](O)CO 308239422 573058122 /nfs/dbraw/zinc/05/81/22/573058122.db2.gz SAUMOQWMXPOJAO-SSDOTTSWSA-N 1 1 190.243 -1.593 10 0 AAAEMO NCC[NH2+]C[C@@H]1COCO1 104598349 573058152 /nfs/dbraw/zinc/05/81/52/573058152.db2.gz IXQNJVQZRZZNKW-ZCFIWIBFSA-N 1 1 146.190 -1.092 10 0 AAAEMO C[C@H]1C(=O)NCC[N@H+]1CCC(N)=O 82475772 573063030 /nfs/dbraw/zinc/06/30/30/573063030.db2.gz JXUCIWBRBBDCSY-LURJTMIESA-N 1 1 185.227 -1.318 10 0 AAAEMO C[C@H]1C(=O)NCC[N@@H+]1CCC(N)=O 82475772 573063034 /nfs/dbraw/zinc/06/30/34/573063034.db2.gz JXUCIWBRBBDCSY-LURJTMIESA-N 1 1 185.227 -1.318 10 0 AAAEMO C[C@H]1[NH2+]CCN(CC(N)=O)C1=O 82476236 573065466 /nfs/dbraw/zinc/06/54/66/573065466.db2.gz HWLBMOHUOPRYJB-RXMQYKEDSA-N 1 1 171.200 -1.708 10 0 AAAEMO CNC(=O)C[NH2+]C1COC1 82487975 573069217 /nfs/dbraw/zinc/06/92/17/573069217.db2.gz SSYGTAKCOPDAIO-UHFFFAOYSA-N 1 1 144.174 -1.279 10 0 AAAEMO C[C@H]([NH2+][C@H](C)CN)C(N)=O 235458328 573081245 /nfs/dbraw/zinc/08/12/45/573081245.db2.gz IAPXLBSSXQQZNN-UHNVWZDZSA-N 1 1 145.206 -1.203 10 0 AAAEMO CCN1CCN([C@@H]2C[NH2+]C[C@@H]2O)CC1 82524076 573088073 /nfs/dbraw/zinc/08/80/73/573088073.db2.gz ZJBIJKOPSFUZLW-ZJUUUORDSA-N 1 1 199.298 -1.043 10 0 AAAEMO C[NH+](C)[C@H](C[NH3+])C(=O)[O-] 77260175 573103110 /nfs/dbraw/zinc/10/31/10/573103110.db2.gz ZZVMKUHKJQQEES-SCSAIBSYSA-N 1 1 132.163 -1.040 10 0 AAAEMO NC(=O)[C@H]([NH3+])[C@@H](O)C(N)=O 104647154 573114980 /nfs/dbraw/zinc/11/49/80/573114980.db2.gz QWDNDSCSHXTTPP-JCYAYHJZSA-N 1 1 147.134 -3.355 10 0 AAAEMO N[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1[NH3+] 142039693 573115190 /nfs/dbraw/zinc/11/51/90/573115190.db2.gz SPUJACCASZGKBX-KKQCNMDGSA-N 1 1 132.163 -2.234 10 0 AAAEMO N[C@H]1NCC[C@H]([NH3+])C1=O 104651221 573121554 /nfs/dbraw/zinc/12/15/54/573121554.db2.gz MHVZFUHWGOLTAK-UCORVYFPSA-N 1 1 129.163 -1.839 10 0 AAAEMO NC1=NC[C@@H](C[NH3+])O1 104650336 573118635 /nfs/dbraw/zinc/11/86/35/573118635.db2.gz FHGIAVDKFAKMKM-GSVOUGTGSA-N 1 1 115.136 -1.341 10 0 AAAEMO N[C@@H]1NCC[C@H]([NH3+])C1=O 104651224 573122344 /nfs/dbraw/zinc/12/23/44/573122344.db2.gz MHVZFUHWGOLTAK-WVZVXSGGSA-N 1 1 129.163 -1.839 10 0 AAAEMO CN1C=C[C@H]([NH3+])N[C@@H]1O 104652140 573128999 /nfs/dbraw/zinc/12/89/99/573128999.db2.gz MFKMOUILCIHVHH-UHNVWZDZSA-N 1 1 129.163 -1.404 10 0 AAAEMO OC1NCC[NH2+]1 114893819 573137830 /nfs/dbraw/zinc/13/78/30/573137830.db2.gz JGVCWPMJYKIFPV-UHFFFAOYSA-N 1 1 88.110 -1.545 10 0 AAAEMO C[NH2+][C@H](CC(N)=O)c1cnn(C)n1 308288325 573151116 /nfs/dbraw/zinc/15/11/16/573151116.db2.gz AZNOTOGRNWYDFW-RXMQYKEDSA-N 1 1 183.215 -1.049 10 0 AAAEMO NC(=O)C[C@@H]([NH3+])C(=O)N1CC=CC1 308288652 573151140 /nfs/dbraw/zinc/15/11/40/573151140.db2.gz CCTDUWKBIIDDFL-ZCFIWIBFSA-N 1 1 183.211 -1.413 10 0 AAAEMO CC[C@H]1C(=O)NC[C@H]2C[NH2+]CC(=O)N21 258539151 573150921 /nfs/dbraw/zinc/15/09/21/573150921.db2.gz GWFYDYQPXLRAKK-RQJHMYQMSA-N 1 1 197.238 -1.305 10 0 AAAEMO N[C@H](CO)[C@@H]1CC[NH2+]C1 257961073 573183232 /nfs/dbraw/zinc/18/32/32/573183232.db2.gz BGTICUTYPNIVPF-PHDIDXHHSA-N 1 1 130.191 -1.085 10 0 AAAEMO C[N@H+]1CC[C@H](O)[C@@H](C(N)=O)C1 238309957 573195353 /nfs/dbraw/zinc/19/53/53/573195353.db2.gz YIHBPEAANKHCAV-WDSKDSINSA-N 1 1 158.201 -1.216 10 0 AAAEMO C[NH2+]C[C@H](O)CNCCO 104695885 573195394 /nfs/dbraw/zinc/19/53/94/573195394.db2.gz GVBWPYNWZPYASF-LURJTMIESA-N 1 1 148.206 -1.851 10 0 AAAEMO CNC[C@@H]1[NH2+][C@H](CO)[C@@H](O)[C@@H]1O 238307076 573211988 /nfs/dbraw/zinc/21/19/88/573211988.db2.gz LPOCSFFEUYJDFL-BDVNFPICSA-N 1 1 176.216 -2.740 10 0 AAAEMO C[N@H+]1CC[C@@H](CNCNN)C1 259036454 573212005 /nfs/dbraw/zinc/21/20/05/573212005.db2.gz IQGATSPSRQCAQL-ZETCQYMHSA-N 1 1 158.249 -1.052 10 0 AAAEMO OCCNC1=[NH+]CCO1 104713495 573212107 /nfs/dbraw/zinc/21/21/07/573212107.db2.gz AUKKWKIFLUUNEM-UHFFFAOYSA-N 1 1 130.147 -1.046 10 0 AAAEMO CNC(=O)[C@H](C)[NH2+][C@@H]1CC(=O)NC1=O 104783392 573228661 /nfs/dbraw/zinc/22/86/61/573228661.db2.gz ZOKTVVUPBCDTMC-CRCLSJGQSA-N 1 1 199.210 -1.874 10 0 AAAEMO CN1C=C(C(N)=O)N=C[C@@H]1[NH3+] 238326190 573258923 /nfs/dbraw/zinc/25/89/23/573258923.db2.gz ZNKPPUJKSQMJLZ-RXMQYKEDSA-N 1 1 154.173 -1.386 10 0 AAAEMO NC[C@H]([NH3+])CN1CCN(C=O)CC1 259057197 573262534 /nfs/dbraw/zinc/26/25/34/573262534.db2.gz WHALXTLNMDYQEN-QMMMGPOBSA-N 1 1 186.259 -1.954 10 0 AAAEMO C[NH2+][C@@]1(C(N)=O)CCCNC1 86161464 573278057 /nfs/dbraw/zinc/27/80/57/573278057.db2.gz UKPYVJQQTQCPIO-ZETCQYMHSA-N 1 1 157.217 -1.187 10 0 AAAEMO C[NH2+][C@]1(C(N)=O)CCCNC1 86161463 573277636 /nfs/dbraw/zinc/27/76/36/573277636.db2.gz UKPYVJQQTQCPIO-SSDOTTSWSA-N 1 1 157.217 -1.187 10 0 AAAEMO Cn1cc(C[NH+]2C[C@@H](O)[C@H](O)C2)cn1 236107676 573290063 /nfs/dbraw/zinc/29/00/63/573290063.db2.gz XIJZMMSVHHHHME-RKDXNWHRSA-N 1 1 197.238 -1.043 10 0 AAAEMO CCO[C@H](O)[C@@H]1CNN[C@@H]1[NH3+] 143548556 573336843 /nfs/dbraw/zinc/33/68/43/573336843.db2.gz DBDNUQUOOALCIG-SRQIZXRXSA-N 1 1 161.205 -1.650 10 0 AAAEMO CCN1C[C@@H]2C[NH2+]CC(=O)N2CC1=O 259089765 573356387 /nfs/dbraw/zinc/35/63/87/573356387.db2.gz DMBWOMQDDCBNDV-ZETCQYMHSA-N 1 1 197.238 -1.351 10 0 AAAEMO COC(=O)[C@@H]1COC[C@H]([NH3+])C1=O 107124159 573361492 /nfs/dbraw/zinc/36/14/92/573361492.db2.gz JTZOJAVCZNNVDJ-UHNVWZDZSA-N 1 1 173.168 -1.298 10 0 AAAEMO NC(=O)C[N@H+](C[C@@H](O)CO)C1CC1 308366697 573368557 /nfs/dbraw/zinc/36/85/57/573368557.db2.gz IDGINBKWTCCMIT-SSDOTTSWSA-N 1 1 188.227 -1.711 10 0 AAAEMO NC(=O)C[N@@H+](C[C@@H](O)CO)C1CC1 308366697 573368566 /nfs/dbraw/zinc/36/85/66/573368566.db2.gz IDGINBKWTCCMIT-SSDOTTSWSA-N 1 1 188.227 -1.711 10 0 AAAEMO CNC(=O)[C@@H](C)[N@@H+]1C[C@H](O)[C@H](O)C1 86331247 573368596 /nfs/dbraw/zinc/36/85/96/573368596.db2.gz CXJUWDVMMMTEIJ-QYNIQEEDSA-N 1 1 188.227 -1.842 10 0 AAAEMO CNC(=O)[C@@H](C)[N@H+]1C[C@H](O)[C@H](O)C1 86331247 573368599 /nfs/dbraw/zinc/36/85/99/573368599.db2.gz CXJUWDVMMMTEIJ-QYNIQEEDSA-N 1 1 188.227 -1.842 10 0 AAAEMO CNC(=O)[C@H](C)[N@@H+]1C[C@H](O)[C@H](O)C1 86331244 573368762 /nfs/dbraw/zinc/36/87/62/573368762.db2.gz CXJUWDVMMMTEIJ-LYFYHCNISA-N 1 1 188.227 -1.842 10 0 AAAEMO CNC(=O)[C@H](C)[N@H+]1C[C@H](O)[C@H](O)C1 86331244 573368768 /nfs/dbraw/zinc/36/87/68/573368768.db2.gz CXJUWDVMMMTEIJ-LYFYHCNISA-N 1 1 188.227 -1.842 10 0 AAAEMO NC(=O)C[N@H+](C[C@H](O)CO)C1CC1 308366699 573369446 /nfs/dbraw/zinc/36/94/46/573369446.db2.gz IDGINBKWTCCMIT-ZETCQYMHSA-N 1 1 188.227 -1.711 10 0 AAAEMO NC(=O)C[N@@H+](C[C@H](O)CO)C1CC1 308366699 573369449 /nfs/dbraw/zinc/36/94/49/573369449.db2.gz IDGINBKWTCCMIT-ZETCQYMHSA-N 1 1 188.227 -1.711 10 0 AAAEMO CO[C@H]1OC[C@H]([NH3+])[C@@H](N)[C@@H]1O 238375708 573382278 /nfs/dbraw/zinc/38/22/78/573382278.db2.gz WHKXNSSYORIZTA-FSIIMWSLSA-N 1 1 162.189 -1.995 10 0 AAAEMO [NH3+]CC(=O)[C@H](O)[C@@H](O)CO 118268592 573392751 /nfs/dbraw/zinc/39/27/51/573392751.db2.gz ZGPHAZHLWWSPMV-WHFBIAKZSA-N 1 1 149.146 -2.772 10 0 AAAEMO CN1CC[C@]2(C[NH+]=C(N)N2)C1 86457356 573441937 /nfs/dbraw/zinc/44/19/37/573441937.db2.gz NBEINQYTVNCNSB-ZETCQYMHSA-N 1 1 154.217 -1.021 10 0 AAAEMO C[C@H](O)[C@H](O)C[NH2+]CCN 78443386 573453535 /nfs/dbraw/zinc/45/35/35/573453535.db2.gz XYLJEBNJMFXGJQ-NTSWFWBYSA-N 1 1 148.206 -1.724 10 0 AAAEMO COC(=O)[C@@H]1C[NH2+][C@H](CCO)CO1 215215558 573453882 /nfs/dbraw/zinc/45/38/82/573453882.db2.gz HIMQUSXWSXXWEU-RQJHMYQMSA-N 1 1 189.211 -1.101 10 0 AAAEMO C[C@@H](C[NH3+])CN[C@@H]1CCC(=O)NC1=O 308593165 573472475 /nfs/dbraw/zinc/47/24/75/573472475.db2.gz WVPRTYCICZMRNS-NKWVEPMBSA-N 1 1 199.254 -1.024 10 0 AAAEMO CN1CC[C@H](C[NH2+]C(CO)CO)C1 258677126 573483828 /nfs/dbraw/zinc/48/38/28/573483828.db2.gz INDWBDMQEKNHFQ-MRVPVSSYSA-N 1 1 188.271 -1.119 10 0 AAAEMO C[N@@H+]1CC[C@H](CNC(CO)CO)C1 258677126 573483832 /nfs/dbraw/zinc/48/38/32/573483832.db2.gz INDWBDMQEKNHFQ-MRVPVSSYSA-N 1 1 188.271 -1.119 10 0 AAAEMO C[N@H+]1CC[C@H](CNC(CO)CO)C1 258677126 573483836 /nfs/dbraw/zinc/48/38/36/573483836.db2.gz INDWBDMQEKNHFQ-MRVPVSSYSA-N 1 1 188.271 -1.119 10 0 AAAEMO NC(=O)[C@H]1CCC[N@H+]1C[C@@H](O)CO 308393663 573495649 /nfs/dbraw/zinc/49/56/49/573495649.db2.gz BYXSIRWVBDBTDJ-RNFRBKRXSA-N 1 1 188.227 -1.711 10 0 AAAEMO C[N@H+]1CCC[C@H](NC(=O)C(N)=O)C1 258716525 573503234 /nfs/dbraw/zinc/50/32/34/573503234.db2.gz IMXWXHGSHHWYHO-LURJTMIESA-N 1 1 185.227 -1.318 10 0 AAAEMO COCC(=O)NN1CC[NH+](C)CC1 75241073 573506780 /nfs/dbraw/zinc/50/67/80/573506780.db2.gz ZNZYEWKUXMZTIT-UHFFFAOYSA-N 1 1 187.243 -1.089 10 0 AAAEMO CN(C[C@H]1CC[N@@H+](C)C1)C(=O)C(N)=O 258739962 573521564 /nfs/dbraw/zinc/52/15/64/573521564.db2.gz KVZCFKRATTWEGB-ZETCQYMHSA-N 1 1 199.254 -1.118 10 0 AAAEMO O=c1cc2n(c(=O)[nH]1)CC[NH2+]C2 107330163 573522463 /nfs/dbraw/zinc/52/24/63/573522463.db2.gz GGKFVJHZENXQIC-UHFFFAOYSA-N 1 1 167.168 -1.360 10 0 AAAEMO OCCN1CCN(CC2C[NH2+]C2)CC1 308613202 573522634 /nfs/dbraw/zinc/52/26/34/573522634.db2.gz YZZSCHPIUWLSBI-UHFFFAOYSA-N 1 1 199.298 -1.184 10 0 AAAEMO CCOC(=O)[C@H]([NH3+])[C@H](O)COC 259499720 573542509 /nfs/dbraw/zinc/54/25/09/573542509.db2.gz ANKUPZTYHNUFMI-PHDIDXHHSA-N 1 1 177.200 -1.116 10 0 AAAEMO Nc1cc[nH+]c(N2C[C@H](O)[C@H](O)C2)n1 236356274 573567587 /nfs/dbraw/zinc/56/75/87/573567587.db2.gz MDFXXWZBRKEERG-OLQVQODUSA-N 1 1 196.210 -1.399 10 0 AAAEMO C[C@](O)(C[NH2+]CC[NH3+])C(=O)[O-] 130506975 573575220 /nfs/dbraw/zinc/57/52/20/573575220.db2.gz BSNBSUCTRBQVSP-LURJTMIESA-N 1 1 162.189 -1.630 10 0 AAAEMO C[N@H+]1CC[C@H]([C@H](N)NN)C1 259521182 573589096 /nfs/dbraw/zinc/58/90/96/573589096.db2.gz SEYOKSFVWREFLY-NTSWFWBYSA-N 1 1 144.222 -1.314 10 0 AAAEMO C[N@H+]1CC[C@H]([C@@H](N)NN)C1 259521187 573592871 /nfs/dbraw/zinc/59/28/71/573592871.db2.gz SEYOKSFVWREFLY-WDSKDSINSA-N 1 1 144.222 -1.314 10 0 AAAEMO Nc1nc(N2C[C@@H](O)[C@H](O)C2)cc[nH+]1 236385639 573599289 /nfs/dbraw/zinc/59/92/89/573599289.db2.gz NVTOQBYVYUVONO-PHDIDXHHSA-N 1 1 196.210 -1.399 10 0 AAAEMO C[C@H](NCCNC(N)=O)C1C[NH2+]C1 686243464 573599715 /nfs/dbraw/zinc/59/97/15/573599715.db2.gz OTUKPQZYGOXOEU-LURJTMIESA-N 1 1 186.259 -1.148 10 0 AAAEMO [NH3+]C[C@]1(O)CCN(CCO)C1 107456278 573613619 /nfs/dbraw/zinc/61/36/19/573613619.db2.gz MRAACYOLHFGRPT-SSDOTTSWSA-N 1 1 160.217 -1.626 10 0 AAAEMO COC1(O)C[NH2+]C1 257837858 573625383 /nfs/dbraw/zinc/62/53/83/573625383.db2.gz MRJVWRJPUWHQFL-UHFFFAOYSA-N 1 1 103.121 -1.075 10 0 AAAEMO NC(=O)[C@@H](N)CC[N@H+]1CC[C@H](O)C1 215307465 573628146 /nfs/dbraw/zinc/62/81/46/573628146.db2.gz SFUOJUKLVMSWPH-BQBZGAKWSA-N 1 1 187.243 -1.744 10 0 AAAEMO NC(=O)C[C@@]1(N)CC[N@H+](CCO)C1 215299405 573634391 /nfs/dbraw/zinc/63/43/91/573634391.db2.gz HDZSJPPRGPMXMI-QMMMGPOBSA-N 1 1 187.243 -1.743 10 0 AAAEMO NC(=O)C[C@@]1(N)CC[N@@H+](CCO)C1 215299405 573634397 /nfs/dbraw/zinc/63/43/97/573634397.db2.gz HDZSJPPRGPMXMI-QMMMGPOBSA-N 1 1 187.243 -1.743 10 0 AAAEMO C[C@@H]1C[C@]([NH3+])(C(N)=O)CS1(=O)=O 215294637 573635136 /nfs/dbraw/zinc/63/51/36/573635136.db2.gz KXMRGEARUMTGEQ-INEUFUBQSA-N 1 1 192.240 -1.624 10 0 AAAEMO C[C@H]1C[C@@]([NH3+])(C(N)=O)CS1(=O)=O 215294765 573634822 /nfs/dbraw/zinc/63/48/22/573634822.db2.gz KXMRGEARUMTGEQ-NJGYIYPDSA-N 1 1 192.240 -1.624 10 0 AAAEMO OC[C@]1(O)[C@@H](O)C[N@H+]2CCC[C@H]21 149632863 573654958 /nfs/dbraw/zinc/65/49/58/573654958.db2.gz IDSPCUWITUCFDD-BIIVOSGPSA-N 1 1 173.212 -1.451 10 0 AAAEMO C[C@H](N[C@H](C)C1C[NH2+]C1)[C@H](O)CO 686248281 573658152 /nfs/dbraw/zinc/65/81/52/573658152.db2.gz HHOUMZMDVJWVLO-BKPPORCPSA-N 1 1 188.271 -1.074 10 0 AAAEMO C[C@H](N[C@@H](C)[C@@H](O)CO)C1C[NH2+]C1 686248283 573659671 /nfs/dbraw/zinc/65/96/71/573659671.db2.gz HHOUMZMDVJWVLO-ZKWXMUAHSA-N 1 1 188.271 -1.074 10 0 AAAEMO C[N@@H+](CC(N)=O)C[C@@H](O)CO 393644704 573663068 /nfs/dbraw/zinc/66/30/68/573663068.db2.gz BXUVLWWDNIUXKQ-RXMQYKEDSA-N 1 1 162.189 -2.243 10 0 AAAEMO C[N@H+](CC(N)=O)C[C@@H](O)CO 393644704 573663079 /nfs/dbraw/zinc/66/30/79/573663079.db2.gz BXUVLWWDNIUXKQ-RXMQYKEDSA-N 1 1 162.189 -2.243 10 0 AAAEMO COCC[NH2+]C[C@H](N)CO 258855599 573663349 /nfs/dbraw/zinc/66/33/49/573663349.db2.gz BSMDICLRLRTOQL-LURJTMIESA-N 1 1 148.206 -1.458 10 0 AAAEMO C[C@H]1CNC[C@H](O)C[NH2+]1 238476386 573667521 /nfs/dbraw/zinc/66/75/21/573667521.db2.gz ZKUHDXZHNZZDSM-WDSKDSINSA-N 1 1 130.191 -1.071 10 0 AAAEMO CN(CC(N)=O)[C@H]1C[NH2+]CCC1=O 215320908 573667952 /nfs/dbraw/zinc/66/79/52/573667952.db2.gz YNRVVAWURZXBAW-LURJTMIESA-N 1 1 185.227 -1.666 10 0 AAAEMO C[N@H+]1CC[C@H](CNC(=O)C(N)=O)C1 258857212 573668177 /nfs/dbraw/zinc/66/81/77/573668177.db2.gz YBSPWHKABZWTCP-ZCFIWIBFSA-N 1 1 185.227 -1.460 10 0 AAAEMO O=C(NCCO)[C@H]1COCC[NH2+]1 83872274 573691018 /nfs/dbraw/zinc/69/10/18/573691018.db2.gz GXAGTSFVQJRSRS-ZCFIWIBFSA-N 1 1 174.200 -1.917 10 0 AAAEMO O=C(NCCO)[C@@H]1COCC[NH2+]1 83872275 573692440 /nfs/dbraw/zinc/69/24/40/573692440.db2.gz GXAGTSFVQJRSRS-LURJTMIESA-N 1 1 174.200 -1.917 10 0 AAAEMO C[C@H](O)CNC(=O)[C@H]1COCC[NH2+]1 83872425 573691831 /nfs/dbraw/zinc/69/18/31/573691831.db2.gz JYRQXGQBLDMMCR-NKWVEPMBSA-N 1 1 188.227 -1.528 10 0 AAAEMO CON(C)C(=O)[C@H]1COCC[NH2+]1 83873144 573692293 /nfs/dbraw/zinc/69/22/93/573692293.db2.gz HMEYPOJKKKKGBN-ZCFIWIBFSA-N 1 1 174.200 -1.005 10 0 AAAEMO C[C@@H](C(N)=S)[N@@H+](C)C[C@H](O)CO 122092470 573693121 /nfs/dbraw/zinc/69/31/21/573693121.db2.gz ANOJPYDNFHMFTP-WDSKDSINSA-N 1 1 192.284 -1.054 10 0 AAAEMO CCS(=O)(=O)N1CCOC[C@@H]1[NH3+] 83875984 573693313 /nfs/dbraw/zinc/69/33/13/573693313.db2.gz RFIHBTPHQGBRNW-ZCFIWIBFSA-N 1 1 194.256 -1.047 10 0 AAAEMO C[C@H](O)CNC(=O)[C@@H]1COCC[NH2+]1 83872420 573693424 /nfs/dbraw/zinc/69/34/24/573693424.db2.gz JYRQXGQBLDMMCR-BQBZGAKWSA-N 1 1 188.227 -1.528 10 0 AAAEMO CCS(=O)(=O)N1CCOC[C@H]1[NH3+] 83875990 573694454 /nfs/dbraw/zinc/69/44/54/573694454.db2.gz RFIHBTPHQGBRNW-LURJTMIESA-N 1 1 194.256 -1.047 10 0 AAAEMO CN1CCN(C[C@H](O)[C@@H]2CC[NH2+]2)CC1 259165705 573694589 /nfs/dbraw/zinc/69/45/89/573694589.db2.gz HPMRCNBRTFPHLQ-UWVGGRQHSA-N 1 1 199.298 -1.043 10 0 AAAEMO CC[N@H+](CC(N)=S)C[C@@H](O)CO 122091749 573694687 /nfs/dbraw/zinc/69/46/87/573694687.db2.gz XJZDTDXELDKTOL-ZCFIWIBFSA-N 1 1 192.284 -1.052 10 0 AAAEMO CN(CCO)C(=O)[C@@H]1COCC[NH2+]1 83872800 573694725 /nfs/dbraw/zinc/69/47/25/573694725.db2.gz YUOSXTDIVNUOBI-ZETCQYMHSA-N 1 1 188.227 -1.575 10 0 AAAEMO C[N@H+]1CC[C@H](NCNN)C1 259169644 573696512 /nfs/dbraw/zinc/69/65/12/573696512.db2.gz UKPKIOWRIBHODF-LURJTMIESA-N 1 1 144.222 -1.299 10 0 AAAEMO C1CNC2=NO[C@H]3C[NH2+]C[C@@]23CN1 238014036 573703961 /nfs/dbraw/zinc/70/39/61/573703961.db2.gz YZRYIVFUQSSXHL-POYBYMJQSA-N 1 1 182.227 -1.519 10 0 AAAEMO C1CNC2=NO[C@@H]3C[NH2+]C[C@]23CN1 238013944 573705813 /nfs/dbraw/zinc/70/58/13/573705813.db2.gz YZRYIVFUQSSXHL-SVRRBLITSA-N 1 1 182.227 -1.519 10 0 AAAEMO C[NH2+][C@@H](C)CNC(=O)[C@@H](N)COC 308680486 573719301 /nfs/dbraw/zinc/71/93/01/573719301.db2.gz XKUXZKVIBJROEK-BQBZGAKWSA-N 1 1 189.259 -1.316 10 0 AAAEMO COC[C@@H](O)[C@H]1CN2CC[NH+]1CC2 86991833 573728071 /nfs/dbraw/zinc/72/80/71/573728071.db2.gz PEICOMURCCMZJC-RKDXNWHRSA-N 1 1 186.255 -1.007 10 0 AAAEMO [NH3+]CC(=O)CN1C[C@@H]2C[C@@H]2C1=O 108287069 573728094 /nfs/dbraw/zinc/72/80/94/573728094.db2.gz FCDYSRPVKZFZOT-FSPLSTOPSA-N 1 1 168.196 -1.008 10 0 AAAEMO [NH3+]CC(=O)CN1C[C@H]2C[C@H]2C1=O 108287066 573728325 /nfs/dbraw/zinc/72/83/25/573728325.db2.gz FCDYSRPVKZFZOT-IYSWYEEDSA-N 1 1 168.196 -1.008 10 0 AAAEMO COC[C@H](O)[C@@H]1CN2CC[NH+]1CC2 86991824 573730510 /nfs/dbraw/zinc/73/05/10/573730510.db2.gz PEICOMURCCMZJC-IUCAKERBSA-N 1 1 186.255 -1.007 10 0 AAAEMO COC[C@H](O)[C@H]1CN2CC[NH+]1CC2 86991830 573730544 /nfs/dbraw/zinc/73/05/44/573730544.db2.gz PEICOMURCCMZJC-BDAKNGLRSA-N 1 1 186.255 -1.007 10 0 AAAEMO COC[C@@H](O)[C@@H]1CN2CC[NH+]1CC2 86991827 573730966 /nfs/dbraw/zinc/73/09/66/573730966.db2.gz PEICOMURCCMZJC-DTWKUNHWSA-N 1 1 186.255 -1.007 10 0 AAAEMO C[N@H+]1CC[C@@]2(CNC(=O)CN2)C1 108288016 573736645 /nfs/dbraw/zinc/73/66/45/573736645.db2.gz BVWZRFLNSLPVPL-MRVPVSSYSA-N 1 1 169.228 -1.220 10 0 AAAEMO C/C=C/C(=O)N1CC[NH2+]C[C@@H]1C(N)=O 84023179 573747109 /nfs/dbraw/zinc/74/71/09/573747109.db2.gz ARZIZTPSDPTBDP-TYWZFMJISA-N 1 1 197.238 -1.152 10 0 AAAEMO COC(=O)N1CC[NH2+]C[C@@H]1C(N)=O 84023457 573747301 /nfs/dbraw/zinc/74/73/01/573747301.db2.gz CUMYPQDCPKPLRQ-RXMQYKEDSA-N 1 1 187.199 -1.488 10 0 AAAEMO CCC(=O)N1CC[NH2+]C[C@H]1C(N)=O 84023176 573747753 /nfs/dbraw/zinc/74/77/53/573747753.db2.gz OVGIMGSCHLIJSX-LURJTMIESA-N 1 1 185.227 -1.318 10 0 AAAEMO CC1(O)C[NH+](C[C@@H](O)CO)C1 122467026 573750543 /nfs/dbraw/zinc/75/05/43/573750543.db2.gz YIROUVBYFDROJU-ZCFIWIBFSA-N 1 1 161.201 -1.594 10 0 AAAEMO NC(=O)[C@@H]1C[NH2+]CCN1C(=O)C1CC1 84023302 573750661 /nfs/dbraw/zinc/75/06/61/573750661.db2.gz BVXFHOYCUYCSBE-ZETCQYMHSA-N 1 1 197.238 -1.318 10 0 AAAEMO C=CC(=O)N1CC[NH2+]C[C@H]1C(N)=O 84023057 573749927 /nfs/dbraw/zinc/74/99/27/573749927.db2.gz QEFUUCROFWTFBC-LURJTMIESA-N 1 1 183.211 -1.542 10 0 AAAEMO O=C1C[NH2+]CCN1C[C@@H](O)CO 122471943 573753315 /nfs/dbraw/zinc/75/33/15/573753315.db2.gz CDLHGUVLRIZYIV-ZCFIWIBFSA-N 1 1 174.200 -2.229 10 0 AAAEMO OC[C@H](O)C[NH+]1CC(O)(C2CC2)C1 122468826 573753474 /nfs/dbraw/zinc/75/34/74/573753474.db2.gz WDUIBJNNLUGVQT-MRVPVSSYSA-N 1 1 187.239 -1.204 10 0 AAAEMO C[C@@H]1[NH2+][C@H](CC(N)=O)CCNC1=O 215362658 573767335 /nfs/dbraw/zinc/76/73/35/573767335.db2.gz MIJXEUXKFZWNKB-WDSKDSINSA-N 1 1 185.227 -1.272 10 0 AAAEMO [NH3+][C@H](CNC1(CO)CC1)C(=O)[O-] 127066690 573771059 /nfs/dbraw/zinc/77/10/59/573771059.db2.gz CFBQGNBKTZJPPX-RXMQYKEDSA-N 1 1 174.200 -1.487 10 0 AAAEMO C[C@H]([NH3+])NS(=O)(=O)NC1CC1 257875830 573776667 /nfs/dbraw/zinc/77/66/67/573776667.db2.gz DTSCKCHCQHFMHM-SCSAIBSYSA-N 1 1 179.245 -1.123 10 0 AAAEMO C[C@@H]([NH3+])NS(=O)(=O)NC1CC1 257875828 573776719 /nfs/dbraw/zinc/77/67/19/573776719.db2.gz DTSCKCHCQHFMHM-BYPYZUCNSA-N 1 1 179.245 -1.123 10 0 AAAEMO C[N@@H+]1C[C@@H](C(N)=O)NC(=O)C1(C)C 215393168 573779035 /nfs/dbraw/zinc/77/90/35/573779035.db2.gz HNWQYZDXNKYMJR-YFKPBYRVSA-N 1 1 185.227 -1.320 10 0 AAAEMO C[N@H+]1C[C@@H](C(N)=O)NC(=O)C1(C)C 215393168 573779038 /nfs/dbraw/zinc/77/90/38/573779038.db2.gz HNWQYZDXNKYMJR-YFKPBYRVSA-N 1 1 185.227 -1.320 10 0 AAAEMO C[N@@H+]1C[C@H](C(N)=O)NC(=O)C1(C)C 215393211 573781036 /nfs/dbraw/zinc/78/10/36/573781036.db2.gz HNWQYZDXNKYMJR-RXMQYKEDSA-N 1 1 185.227 -1.320 10 0 AAAEMO C[N@H+]1C[C@H](C(N)=O)NC(=O)C1(C)C 215393211 573781040 /nfs/dbraw/zinc/78/10/40/573781040.db2.gz HNWQYZDXNKYMJR-RXMQYKEDSA-N 1 1 185.227 -1.320 10 0 AAAEMO CN1CC[NH2+][C@@H](COCC(N)=O)C1 215406780 573783047 /nfs/dbraw/zinc/78/30/47/573783047.db2.gz ZLKHLQDYTRIGQZ-SSDOTTSWSA-N 1 1 187.243 -1.608 10 0 AAAEMO C[C@H](NCc1nn[nH]n1)C1C[NH2+]C1 686244236 573792660 /nfs/dbraw/zinc/79/26/60/573792660.db2.gz DSVBYQXMRAGNBU-YFKPBYRVSA-N 1 1 182.231 -1.103 10 0 AAAEMO CCC(=O)N1CC[NH2+]C[C@H]1C(=O)NC 84211881 573794126 /nfs/dbraw/zinc/79/41/26/573794126.db2.gz UZXYSAVZCCUVIJ-ZETCQYMHSA-N 1 1 199.254 -1.057 10 0 AAAEMO C=CC(=O)N1CC[NH2+]C[C@@H]1C(=O)NC 84211895 573793934 /nfs/dbraw/zinc/79/39/34/573793934.db2.gz SZRCGXRFWKPKRO-SSDOTTSWSA-N 1 1 197.238 -1.281 10 0 AAAEMO C[NH+]1CCN([C@H](CO)CCO)CC1 258950395 573799373 /nfs/dbraw/zinc/79/93/73/573799373.db2.gz LORWUBBZFFKZNI-VIFPVBQESA-N 1 1 188.271 -1.023 10 0 AAAEMO C[NH+]1CCN([C@@H](CO)CCO)CC1 258950388 573800074 /nfs/dbraw/zinc/80/00/74/573800074.db2.gz LORWUBBZFFKZNI-SECBINFHSA-N 1 1 188.271 -1.023 10 0 AAAEMO CNS(=O)(=O)N[C@H]1CCC[NH2+]1 257878797 573806146 /nfs/dbraw/zinc/80/61/46/573806146.db2.gz FBAIEIVVDKHALB-YFKPBYRVSA-N 1 1 179.245 -1.250 10 0 AAAEMO COC(=O)C1(N2CC[NH2+]CC2)CNC1 257882712 573809318 /nfs/dbraw/zinc/80/93/18/573809318.db2.gz SGEHQDAHFWTPEV-UHFFFAOYSA-N 1 1 199.254 -1.593 10 0 AAAEMO C[C@H]([NH2+]C1COC1)C(=O)NC(N)=O 87195582 573819149 /nfs/dbraw/zinc/81/91/49/573819149.db2.gz DAMJTIICRGVLHQ-BYPYZUCNSA-N 1 1 187.199 -1.442 10 0 AAAEMO O[C@@H]1COC[C@H]1[NH2+]C1COC1 87195173 573819177 /nfs/dbraw/zinc/81/91/77/573819177.db2.gz GVQORCFJYYQNEG-RNFRBKRXSA-N 1 1 159.185 -1.266 10 0 AAAEMO NC(=O)[C@@H]1C[N@H+]([C@H]2CCOC2)CCN1 215418484 573822580 /nfs/dbraw/zinc/82/25/80/573822580.db2.gz JDNPVMIVMSXIGW-YUMQZZPRSA-N 1 1 199.254 -1.466 10 0 AAAEMO NC(=O)[C@@H]1CN([C@H]2CCOC2)CC[NH2+]1 215418484 573822586 /nfs/dbraw/zinc/82/25/86/573822586.db2.gz JDNPVMIVMSXIGW-YUMQZZPRSA-N 1 1 199.254 -1.466 10 0 AAAEMO O=C(NC1COC1)[C@@H]1COCC[NH2+]1 87195766 573824721 /nfs/dbraw/zinc/82/47/21/573824721.db2.gz XIFOGWLQDOXQIQ-ZETCQYMHSA-N 1 1 186.211 -1.510 10 0 AAAEMO NC(=O)[C@@H]1C[N@H+]([C@@H]2CCOC2)CCN1 215418437 573825416 /nfs/dbraw/zinc/82/54/16/573825416.db2.gz JDNPVMIVMSXIGW-SFYZADRCSA-N 1 1 199.254 -1.466 10 0 AAAEMO NC(=O)[C@@H]1CN([C@@H]2CCOC2)CC[NH2+]1 215418437 573825417 /nfs/dbraw/zinc/82/54/17/573825417.db2.gz JDNPVMIVMSXIGW-SFYZADRCSA-N 1 1 199.254 -1.466 10 0 AAAEMO OC[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H](O)CC[N@@H+]12 14806370 573849479 /nfs/dbraw/zinc/84/94/79/573849479.db2.gz AIQMLBKBQCVDEY-RZUNNTJFSA-N 1 1 189.211 -2.482 10 0 biogenic AAAEMO CC1(O)C[NH+](CCC(N)=O)C1 84356052 573850895 /nfs/dbraw/zinc/85/08/95/573850895.db2.gz BUPRDVVQWNMPST-UHFFFAOYSA-N 1 1 158.201 -1.072 10 0 AAAEMO C[C@@H](CN1CC[NH2+]CC1=O)C(N)=O 215448070 573853370 /nfs/dbraw/zinc/85/33/70/573853370.db2.gz YAWILOGYGYCKRP-LURJTMIESA-N 1 1 185.227 -1.460 10 0 AAAEMO C[C@@]1(C(N)=O)CNC(=O)CC[NH2+]1 215445723 573854817 /nfs/dbraw/zinc/85/48/17/573854817.db2.gz RVEPGXDUQKWIRZ-ZETCQYMHSA-N 1 1 171.200 -1.660 10 0 AAAEMO C[C@H](CN1CC[NH2+]CC1=O)C(N)=O 215448114 573854847 /nfs/dbraw/zinc/85/48/47/573854847.db2.gz YAWILOGYGYCKRP-ZCFIWIBFSA-N 1 1 185.227 -1.460 10 0 AAAEMO C[C@@H](CC(N)=O)N1CC[NH2+]CC1=O 215447945 573854928 /nfs/dbraw/zinc/85/49/28/573854928.db2.gz BMNLJANZDWNYLY-LURJTMIESA-N 1 1 185.227 -1.318 10 0 AAAEMO C[N@@H+]1CC[C@](N)(CC(N)=O)C1 84329235 573857194 /nfs/dbraw/zinc/85/71/94/573857194.db2.gz VBLUNNLAULQACT-ZETCQYMHSA-N 1 1 157.217 -1.105 10 0 AAAEMO C[N@H+]1CC[C@](N)(CC(N)=O)C1 84329235 573857199 /nfs/dbraw/zinc/85/71/99/573857199.db2.gz VBLUNNLAULQACT-ZETCQYMHSA-N 1 1 157.217 -1.105 10 0 AAAEMO C[C@H]1C(=O)NCC[N@H+]1C[C@@H](C)C(N)=O 215452832 573864477 /nfs/dbraw/zinc/86/44/77/573864477.db2.gz PDKCTWDXTHEPJL-RQJHMYQMSA-N 1 1 199.254 -1.072 10 0 AAAEMO C[C@H]1C(=O)NCC[N@@H+]1C[C@@H](C)C(N)=O 215452832 573864482 /nfs/dbraw/zinc/86/44/82/573864482.db2.gz PDKCTWDXTHEPJL-RQJHMYQMSA-N 1 1 199.254 -1.072 10 0 AAAEMO CNCc1cn(CC[NH3+])nn1 84378919 573864683 /nfs/dbraw/zinc/86/46/83/573864683.db2.gz IZYNAHMGFWICJJ-UHFFFAOYSA-N 1 1 155.205 -1.044 10 0 AAAEMO O=C1CC[C@@H]([NH2+]C2COC2)C(=O)N1 84405232 573871540 /nfs/dbraw/zinc/87/15/40/573871540.db2.gz RPTNARFPVHUKLF-ZCFIWIBFSA-N 1 1 184.195 -1.220 10 0 AAAEMO O=C(NCc1nnc[nH]1)C1C[NH2+]C1 84410363 573875712 /nfs/dbraw/zinc/87/57/12/573875712.db2.gz WZFYKKMTCVTBOZ-UHFFFAOYSA-N 1 1 181.199 -1.360 10 0 AAAEMO OCCC[NH2+]C1CNC1 84416600 573879492 /nfs/dbraw/zinc/87/94/92/573879492.db2.gz GDARBKGQEZMSQT-UHFFFAOYSA-N 1 1 130.191 -1.070 10 0 AAAEMO NC(=O)CCC[NH2+]C1CNC1 84418286 573879631 /nfs/dbraw/zinc/87/96/31/573879631.db2.gz CPLXBVQRADLERK-UHFFFAOYSA-N 1 1 157.217 -1.187 10 0 AAAEMO [NH3+]C[C@@H]1CNC[C@H](O)[C@@H]1O 238563682 573895117 /nfs/dbraw/zinc/89/51/17/573895117.db2.gz QDMFNNGSAJCAIG-NGJCXOISSA-N 1 1 146.190 -2.114 10 0 AAAEMO CNC(=O)C[NH2+][C@H]1CC(=O)NC1=O 102669731 573902521 /nfs/dbraw/zinc/90/25/21/573902521.db2.gz UYVNFTRUWLTPDM-BYPYZUCNSA-N 1 1 185.183 -2.263 10 0 AAAEMO C[C@]1(O)CC[N@H+]([C@@H]2CC(=O)NC2=O)C1 235769066 573901911 /nfs/dbraw/zinc/90/19/11/573901911.db2.gz GDBYWTZSPOHPJC-MUWHJKNJSA-N 1 1 198.222 -1.142 10 0 AAAEMO CNC(=O)C[NH2+][C@H]1CC(=O)N(C)C1=O 102664941 573904847 /nfs/dbraw/zinc/90/48/47/573904847.db2.gz QJNAGHYSHMGWRI-YFKPBYRVSA-N 1 1 199.210 -1.921 10 0 AAAEMO C[C@@H](N)NC(N)=[NH2+] 80828693 573909954 /nfs/dbraw/zinc/90/99/54/573909954.db2.gz PVMSFXLEZVIYDJ-REOHCLBHSA-N 1 1 102.141 -1.226 10 0 AAAEMO Cc1nnc(C(=O)NCC[NH3+])[nH]1 87446007 573916483 /nfs/dbraw/zinc/91/64/83/573916483.db2.gz HWZQBSHOAJFTGE-UHFFFAOYSA-N 1 1 169.188 -1.198 10 0 AAAEMO COC(=O)[C@H]1CC(=O)N2CC[NH2+]C[C@@H]12 215489738 573918683 /nfs/dbraw/zinc/91/86/83/573918683.db2.gz KFJJSJWEQKKESX-BQBZGAKWSA-N 1 1 198.222 -1.020 10 0 AAAEMO COC(=O)[C@@H]1CC(=O)N2CC[NH2+]C[C@@H]12 215489697 573918969 /nfs/dbraw/zinc/91/89/69/573918969.db2.gz KFJJSJWEQKKESX-RQJHMYQMSA-N 1 1 198.222 -1.020 10 0 AAAEMO Cc1nnc(C(=O)N[C@H]2C[C@H]2[NH3+])[nH]1 87445947 573920807 /nfs/dbraw/zinc/92/08/07/573920807.db2.gz GBGUIKSISQRUCT-UHNVWZDZSA-N 1 1 181.199 -1.057 10 0 AAAEMO Cc1nnc(C(=O)N[C@H]2C[C@@H]2[NH3+])[nH]1 87445943 573920971 /nfs/dbraw/zinc/92/09/71/573920971.db2.gz GBGUIKSISQRUCT-WHFBIAKZSA-N 1 1 181.199 -1.057 10 0 AAAEMO Cc1n[nH]c(C(=O)N2CC([NH3+])C2)n1 87446485 573922252 /nfs/dbraw/zinc/92/22/52/573922252.db2.gz UMMASUNUHYERAB-UHFFFAOYSA-N 1 1 181.199 -1.104 10 0 AAAEMO Cc1nnc(C(=O)N[C@@H]2C[C@@H]2[NH3+])[nH]1 87445941 573922345 /nfs/dbraw/zinc/92/23/45/573922345.db2.gz GBGUIKSISQRUCT-CRCLSJGQSA-N 1 1 181.199 -1.057 10 0 AAAEMO CCCCNC(=O)C[NH2+]CC(N)=O 42225595 573930232 /nfs/dbraw/zinc/93/02/32/573930232.db2.gz XUIVVDZNICCZFX-UHFFFAOYSA-N 1 1 187.243 -1.022 10 0 AAAEMO C[C@H](C(N)=O)[NH+]1CC(CO)C1 84989365 573936871 /nfs/dbraw/zinc/93/68/71/573936871.db2.gz UCVQTAMSSSTAFS-RXMQYKEDSA-N 1 1 158.201 -1.216 10 0 AAAEMO NC1=C(C[NH3+])S(=O)(=O)N=C1 257905784 573937075 /nfs/dbraw/zinc/93/70/75/573937075.db2.gz LKHXMADUZWLEQE-UHFFFAOYSA-N 1 1 161.186 -1.470 10 0 AAAEMO CNC(=O)C[NH+]1CC(CO)C1 84989302 573938247 /nfs/dbraw/zinc/93/82/47/573938247.db2.gz CRRLSQYHXSEAFJ-UHFFFAOYSA-N 1 1 158.201 -1.344 10 0 AAAEMO NC(=O)CCN1CC(C[NH3+])C1 84987752 573938582 /nfs/dbraw/zinc/93/85/82/573938582.db2.gz FGYNZMQICMZPJL-UHFFFAOYSA-N 1 1 157.217 -1.248 10 0 AAAEMO C[C@@H](C(N)=O)[NH+]1CC(CO)C1 84989364 573938946 /nfs/dbraw/zinc/93/89/46/573938946.db2.gz UCVQTAMSSSTAFS-YFKPBYRVSA-N 1 1 158.201 -1.216 10 0 AAAEMO O=C1C[NH2+]CCN1[C@@H]1CC[C@H]1O 725237047 573940279 /nfs/dbraw/zinc/94/02/79/573940279.db2.gz JPHSNGPETNJLLW-RNFRBKRXSA-N 1 1 170.212 -1.059 10 0 AAAEMO C[NH2+]CCC(=O)NCc1nn[nH]n1 44932777 573940280 /nfs/dbraw/zinc/94/02/80/573940280.db2.gz ABLQFPMVDCFADU-UHFFFAOYSA-N 1 1 184.203 -1.575 10 0 AAAEMO [NH3+]C[C@@H]1CNCCN1CCCO 127678469 573951280 /nfs/dbraw/zinc/95/12/80/573951280.db2.gz BYZQKTUJZYJIJK-MRVPVSSYSA-N 1 1 173.260 -1.399 10 0 AAAEMO NC(=O)CCN1CCNC[C@@H]1C[NH3+] 127679217 573953889 /nfs/dbraw/zinc/95/38/89/573953889.db2.gz FJTCDHJJVKBDKR-ZETCQYMHSA-N 1 1 186.259 -1.906 10 0 AAAEMO CN(CC(N)=O)C[C@H]([NH3+])C(N)=O 127885254 573957438 /nfs/dbraw/zinc/95/74/38/573957438.db2.gz UXMRYDPVZQSVLE-BYPYZUCNSA-N 1 1 174.204 -2.784 10 0 AAAEMO CN(CC(N)=O)C[C@@H]([NH3+])C(N)=O 127885495 573959249 /nfs/dbraw/zinc/95/92/49/573959249.db2.gz UXMRYDPVZQSVLE-SCSAIBSYSA-N 1 1 174.204 -2.784 10 0 AAAEMO Nc1nnc(C[NH3+])n1N 87588215 573962405 /nfs/dbraw/zinc/96/24/05/573962405.db2.gz WXTWUJRBRRDASW-UHFFFAOYSA-N 1 1 128.139 -1.967 10 0 AAAEMO Nc1nnc([C@@H]([NH3+])CCO)n1N 87588227 573962727 /nfs/dbraw/zinc/96/27/27/573962727.db2.gz BGBUNFZVXQZETD-VKHMYHEASA-N 1 1 172.192 -2.044 10 0 AAAEMO Nc1nnc([C@]2([NH3+])CCOC2)n1N 87588334 573962795 /nfs/dbraw/zinc/96/27/95/573962795.db2.gz CERPMYMPTXLRNK-LURJTMIESA-N 1 1 184.203 -1.852 10 0 AAAEMO Nc1nnc([C@@]2([NH3+])CCOC2)n1N 87588335 573962877 /nfs/dbraw/zinc/96/28/77/573962877.db2.gz CERPMYMPTXLRNK-ZCFIWIBFSA-N 1 1 184.203 -1.852 10 0 AAAEMO CN1CCN(C[C@H]2C[C@H](O)C[NH2+]2)CC1 85080624 573967742 /nfs/dbraw/zinc/96/77/42/573967742.db2.gz DHAXFJLDFZGXDH-ZJUUUORDSA-N 1 1 199.298 -1.043 10 0 AAAEMO NS(=O)(=O)CC[NH2+]C1COC1 87596718 573967813 /nfs/dbraw/zinc/96/78/13/573967813.db2.gz ZUGULWFGSOTASQ-UHFFFAOYSA-N 1 1 180.229 -1.737 10 0 AAAEMO [NH3+]CCOCCNC(=O)c1cnn[nH]1 87602038 573972132 /nfs/dbraw/zinc/97/21/32/573972132.db2.gz VIGGMGSLAVUMMV-UHFFFAOYSA-N 1 1 199.214 -1.490 10 0 AAAEMO CN(C)C[C@@H]1C[C@H](O)CN1C(N)=[NH2+] 85084316 573972491 /nfs/dbraw/zinc/97/24/91/573972491.db2.gz YUKVGNNZAAGQCS-BQBZGAKWSA-N 1 1 186.259 -1.123 10 0 AAAEMO CN(C)C[C@H]1C[C@H](O)CN1C(N)=[NH2+] 85084318 573975121 /nfs/dbraw/zinc/97/51/21/573975121.db2.gz YUKVGNNZAAGQCS-RQJHMYQMSA-N 1 1 186.259 -1.123 10 0 AAAEMO [NH3+]C1CC(NC(CO)CO)C1 87652074 573993934 /nfs/dbraw/zinc/99/39/34/573993934.db2.gz NJXVJBPXACMGOU-UHFFFAOYSA-N 1 1 160.217 -1.581 10 0 AAAEMO C[NH2+]CCN(C)C[C@@H](N)C(N)=O 127939420 573993841 /nfs/dbraw/zinc/99/38/41/573993841.db2.gz NQOJNVNMKKTZRK-ZCFIWIBFSA-N 1 1 174.248 -2.050 10 0 AAAEMO [NH3+]C1CC(NC[C@@H](O)CO)C1 87652123 573994565 /nfs/dbraw/zinc/99/45/65/573994565.db2.gz DHWCRLZDOPSUGR-KPGICGJXSA-N 1 1 160.217 -1.581 10 0 AAAEMO CCC[N@@H+](CCO)C[C@H](N)C(N)=O 127903543 573994830 /nfs/dbraw/zinc/99/48/30/573994830.db2.gz VOWPEQMYJNXWTE-ZETCQYMHSA-N 1 1 189.259 -1.497 10 0 AAAEMO NC(=O)[C@@H](N)C[N@@H+](CCO)C1CC1 127921328 573997807 /nfs/dbraw/zinc/99/78/07/573997807.db2.gz KZQRATFVZQGMHO-ZETCQYMHSA-N 1 1 187.243 -1.744 10 0 AAAEMO NC(=O)[C@@H]([NH3+])CN1CC[C@H](C[NH3+])C1 127930924 573997994 /nfs/dbraw/zinc/99/79/94/573997994.db2.gz VQUHPCCAHSUVPX-RQJHMYQMSA-N 1 1 186.259 -1.920 10 0 AAAEMO Cn1cncc1C[NH2+]CC(N)=O 85167628 574002481 /nfs/dbraw/zinc/00/24/81/574002481.db2.gz ISLSEXIXRXDXIQ-UHFFFAOYSA-N 1 1 168.200 -1.005 10 0 AAAEMO COCCCOC(=O)[C@H]([NH3+])CO 48631872 574012318 /nfs/dbraw/zinc/01/23/18/574012318.db2.gz MRDBPLBGPMWDMT-ZCFIWIBFSA-N 1 1 177.200 -1.114 10 0 AAAEMO COCCCOC(=O)[C@@H]([NH3+])CO 48631873 574013324 /nfs/dbraw/zinc/01/33/24/574013324.db2.gz MRDBPLBGPMWDMT-LURJTMIESA-N 1 1 177.200 -1.114 10 0 AAAEMO COC(OC)[C@@](C)([NH3+])C(N)=O 85229140 574015052 /nfs/dbraw/zinc/01/50/52/574015052.db2.gz HQHAZLDGXLPGOS-LURJTMIESA-N 1 1 162.189 -1.192 10 0 AAAEMO NC(=O)[C@H]1CCC[N@@H+]1[C@H]1CCNC1=O 585383043 574016395 /nfs/dbraw/zinc/01/63/95/574016395.db2.gz YWULBJHRIWLMCJ-RQJHMYQMSA-N 1 1 197.238 -1.175 10 0 AAAEMO NC(=O)[C@H]1CCC[N@H+]1[C@H]1CCNC1=O 585383043 574016398 /nfs/dbraw/zinc/01/63/98/574016398.db2.gz YWULBJHRIWLMCJ-RQJHMYQMSA-N 1 1 197.238 -1.175 10 0 AAAEMO COC(OC)[C@](C)([NH3+])C(N)=O 85229142 574016454 /nfs/dbraw/zinc/01/64/54/574016454.db2.gz HQHAZLDGXLPGOS-ZCFIWIBFSA-N 1 1 162.189 -1.192 10 0 AAAEMO COCCOC(=O)[C@H]([NH3+])[C@@H](C)O 48638777 574016682 /nfs/dbraw/zinc/01/66/82/574016682.db2.gz DNYPPQZZRIZRJF-PHDIDXHHSA-N 1 1 177.200 -1.116 10 0 AAAEMO NC(=O)[C@@H]1CCC[N@@H+]1[C@@H]1CCNC1=O 585383041 574016751 /nfs/dbraw/zinc/01/67/51/574016751.db2.gz YWULBJHRIWLMCJ-NKWVEPMBSA-N 1 1 197.238 -1.175 10 0 AAAEMO NC(=O)[C@@H]1CCC[N@H+]1[C@@H]1CCNC1=O 585383041 574016753 /nfs/dbraw/zinc/01/67/53/574016753.db2.gz YWULBJHRIWLMCJ-NKWVEPMBSA-N 1 1 197.238 -1.175 10 0 AAAEMO NC(=O)[C@@H]1CCC[N@@H+]1[C@H]1CCNC1=O 585383040 574016805 /nfs/dbraw/zinc/01/68/05/574016805.db2.gz YWULBJHRIWLMCJ-BQBZGAKWSA-N 1 1 197.238 -1.175 10 0 AAAEMO NC(=O)[C@@H]1CCC[N@H+]1[C@H]1CCNC1=O 585383040 574016808 /nfs/dbraw/zinc/01/68/08/574016808.db2.gz YWULBJHRIWLMCJ-BQBZGAKWSA-N 1 1 197.238 -1.175 10 0 AAAEMO COCCOC(=O)[C@@H]([NH3+])[C@@H](C)O 48638768 574017720 /nfs/dbraw/zinc/01/77/20/574017720.db2.gz DNYPPQZZRIZRJF-RITPCOANSA-N 1 1 177.200 -1.116 10 0 AAAEMO COCCOC(=O)[C@@H]([NH3+])CCO 48639140 574018246 /nfs/dbraw/zinc/01/82/46/574018246.db2.gz KFUDLNACIPGGHV-LURJTMIESA-N 1 1 177.200 -1.114 10 0 AAAEMO O=C(NC1C[NH2+]C1)c1ncn[nH]1 85256176 574021794 /nfs/dbraw/zinc/02/17/94/574021794.db2.gz IXACNNKSRFEYKI-UHFFFAOYSA-N 1 1 167.172 -1.494 10 0 AAAEMO O=C(NC1C[NH2+]C1)c1nc[nH]n1 85256176 574021798 /nfs/dbraw/zinc/02/17/98/574021798.db2.gz IXACNNKSRFEYKI-UHFFFAOYSA-N 1 1 167.172 -1.494 10 0 AAAEMO O=C(NC1C[NH2+]C1)c1cnn[nH]1 85256068 574022041 /nfs/dbraw/zinc/02/20/41/574022041.db2.gz KHOOJWOVGBAZJI-UHFFFAOYSA-N 1 1 167.172 -1.494 10 0 AAAEMO C[C@H](O)CN1CC(N2CC[NH2+]CC2)C1 85280064 574028010 /nfs/dbraw/zinc/02/80/10/574028010.db2.gz JCOSOLWUCGRDRA-VIFPVBQESA-N 1 1 199.298 -1.043 10 0 AAAEMO C[C@@H]1C(=O)N(C)N(C)C(=O)[C@H]1[NH3+] 143747078 574032298 /nfs/dbraw/zinc/03/22/98/574032298.db2.gz TZVFLHLAELMIIM-WHFBIAKZSA-N 1 1 171.200 -1.205 10 0 AAAEMO NC(=O)CNc1cc[nH+]c(N)n1 87807542 574042026 /nfs/dbraw/zinc/04/20/26/574042026.db2.gz HXMWNMURNYFWBH-UHFFFAOYSA-N 1 1 167.172 -1.044 10 0 AAAEMO NC(=O)CCNc1cc(N)[nH+]c(N)n1 87812862 574043245 /nfs/dbraw/zinc/04/32/45/574043245.db2.gz NGIHNJKJXIPQEI-UHFFFAOYSA-N 1 1 196.214 -1.072 10 0 AAAEMO [NH3+]CC[C@@H]([NH3+])C(=O)NCC(=O)[O-] 238597541 574043618 /nfs/dbraw/zinc/04/36/18/574043618.db2.gz BTDMZPNZWJRHGI-SCSAIBSYSA-N 1 1 175.188 -2.137 10 0 AAAEMO CN(CC(N)=O)c1cncc(NN)[nH+]1 87853136 574047490 /nfs/dbraw/zinc/04/74/90/574047490.db2.gz YVGFMQRGIVOHKG-UHFFFAOYSA-N 1 1 196.214 -1.316 10 0 AAAEMO NNc1cncc(NC[C@H](O)CO)[nH+]1 87890873 574047948 /nfs/dbraw/zinc/04/79/48/574047948.db2.gz NFENTIKQGGEIRQ-YFKPBYRVSA-N 1 1 199.214 -1.473 10 0 AAAEMO C[C@H]1C[NH2+]CC[C@]1([NH3+])c1nnn[n-]1 229565262 1423242233 /nfs/dbraw/zinc/24/22/33/1423242233.db2.gz LGLQTYZZXFRVEI-CAHLUQPWSA-N 1 1 182.231 -1.017 10 0 AAAEMO C[NH2+]CCNC(=O)c1[nH]ncc1N 1220057393 764013369 /nfs/dbraw/zinc/01/33/69/764013369.db2.gz LBIMVWTUQDWPRN-UHFFFAOYSA-N 1 1 183.215 -1.059 10 0 AAAEMO C[C@@H](C[NH3+])C[NH2+]CCc1nnn[n-]1 308256720 1423317178 /nfs/dbraw/zinc/31/71/78/1423317178.db2.gz JVSXQYVSFFSIKE-LURJTMIESA-N 1 1 184.247 -1.073 10 0 AAAEMO C[C@@H]1C[NH2+]CC[C@@]1([NH3+])c1nnn[n-]1 229565236 1423344890 /nfs/dbraw/zinc/34/48/90/1423344890.db2.gz LGLQTYZZXFRVEI-VDTYLAMSSA-N 1 1 182.231 -1.017 10 0 AAAEMO C(Cc1nnn[n-]1)N[C@H]1CC[NH2+]C1 95127634 1423479095 /nfs/dbraw/zinc/47/90/95/1423479095.db2.gz UTLPVPGIIANJTC-LURJTMIESA-N 1 1 182.231 -1.306 10 0 AAAEMO [NH3+]CCNc1nn[nH]n1 95118523 1423542241 /nfs/dbraw/zinc/54/22/41/1423542241.db2.gz XZQDFJQZDVUMQL-UHFFFAOYSA-N 1 1 128.139 -1.430 10 0 AAAEMO [NH3+]CC[NH2+]CCCc1nnn[n-]1 95120387 1423763151 /nfs/dbraw/zinc/76/31/51/1423763151.db2.gz HFQYGIZKSGCZMG-UHFFFAOYSA-N 1 1 170.220 -1.319 10 0 AAAEMO C1COC2(CNC2)C[NH2+]1 1239329223 764769545 /nfs/dbraw/zinc/76/95/45/764769545.db2.gz UJHBTCNHHDVZIG-UHFFFAOYSA-N 1 1 128.175 -1.052 10 0 AAAEMO C[C@H]1C[NH2+]CC[C@@]1([NH3+])c1nnn[n-]1 229565245 1423964621 /nfs/dbraw/zinc/96/46/21/1423964621.db2.gz LGLQTYZZXFRVEI-FSPLSTOPSA-N 1 1 182.231 -1.017 10 0 AAAEMO [NH3+]C1CC([NH2+]Cc2nnn[n-]2)C1 87651822 1423968452 /nfs/dbraw/zinc/96/84/52/1423968452.db2.gz WBGGICXRXSDVHV-UHFFFAOYSA-N 1 1 168.204 -1.221 10 0 AAAEMO [NH3+]CCC[NH2+]Cc1nnn[n-]1 95120615 1423991820 /nfs/dbraw/zinc/99/18/20/1423991820.db2.gz XBJWNTLKXOXQCA-UHFFFAOYSA-N 1 1 156.193 -1.362 10 0 AAAEMO [NH3+]C1(c2nnn[n-]2)CC[NH2+]CC1 40695562 1424195607 /nfs/dbraw/zinc/19/56/07/1424195607.db2.gz QGIHNRPSSJWQQH-UHFFFAOYSA-N 1 1 168.204 -1.263 10 0 AAAEMO C[C@H](C[NH3+])C[NH2+]CCc1nnn[n-]1 308256721 1424543434 /nfs/dbraw/zinc/54/34/34/1424543434.db2.gz JVSXQYVSFFSIKE-ZCFIWIBFSA-N 1 1 184.247 -1.073 10 0 AAAEMO NC(=[NH2+])NC(=[NH2+])NCCc1nn[n-]n1 307665976 1424550917 /nfs/dbraw/zinc/55/09/17/1424550917.db2.gz BIJUWSMSISPXKB-UHFFFAOYSA-N 1 1 197.206 -2.250 10 0 AAAEMO C[NH+](C)CCCN(N)c1nn[n-]n1 142459605 1424635930 /nfs/dbraw/zinc/63/59/30/1424635930.db2.gz CXRVLCVBPAHZTB-UHFFFAOYSA-N 1 1 185.235 -1.169 10 0 AAAEMO [NH3+]CCCNc1nn[nH]n1 95118569 1424686272 /nfs/dbraw/zinc/68/62/72/1424686272.db2.gz KXKJDTKYNNKQAU-UHFFFAOYSA-N 1 1 142.166 -1.040 10 0 AAAEMO [NH3+]CC(C[NH3+])NC(=O)c1nn[n-]n1 324731322 1424754716 /nfs/dbraw/zinc/75/47/16/1424754716.db2.gz XGTLJPXGJIFIBZ-UHFFFAOYSA-N 1 1 185.191 -2.785 10 0 AAAEMO C[C@@H]1C[NH2+]CC[C@]1([NH3+])c1nnn[n-]1 229565253 1424785557 /nfs/dbraw/zinc/78/55/57/1424785557.db2.gz LGLQTYZZXFRVEI-IYSWYEEDSA-N 1 1 182.231 -1.017 10 0 AAAEMO Cc1[nH]c2nnnn2c1C(=O)C[NH3+] 82872160 1425080769 /nfs/dbraw/zinc/08/07/69/1425080769.db2.gz UQYCOAVZDVGZHK-UHFFFAOYSA-N 1 1 180.171 -1.098 10 0 AAAEMO C[C@@H]1C[N@H+](C)C[C@H]1[NH+]=c1nn[n-]n1C 722274674 1425515955 /nfs/dbraw/zinc/51/59/55/1425515955.db2.gz YQANCEXSQWUQSX-RNFRBKRXSA-N 1 1 196.258 -1.006 10 0 AAAEMO C[C@@H]1C[N@@H+](C)C[C@H]1[NH+]=c1nn[n-]n1C 722274674 1425515961 /nfs/dbraw/zinc/51/59/61/1425515961.db2.gz YQANCEXSQWUQSX-RNFRBKRXSA-N 1 1 196.258 -1.006 10 0 AAAEMO C[N@@H+]1C[C@@H]2C[C@H]1CN2C[C@H](O)CO 1252061914 767108216 /nfs/dbraw/zinc/10/82/16/767108216.db2.gz ZEPFBQFKCFUBNR-CIUDSAMLSA-N 1 1 186.255 -1.272 10 0 AAAEMO O=C1CC[N@@H+](C[C@H](O)CO)CCN1 1252053555 767107450 /nfs/dbraw/zinc/10/74/50/767107450.db2.gz KGYYCIVNHGYYTL-ZETCQYMHSA-N 1 1 188.227 -1.839 10 0 AAAEMO CN1C[C@@H]2C[C@H]1C[N@H+]2C[C@H](O)CO 1252061914 767108210 /nfs/dbraw/zinc/10/82/10/767108210.db2.gz ZEPFBQFKCFUBNR-CIUDSAMLSA-N 1 1 186.255 -1.272 10 0 AAAEMO C[N@H+]1C[C@@H]2C[C@H]1CN2C[C@H](O)CO 1252061914 767108223 /nfs/dbraw/zinc/10/82/23/767108223.db2.gz ZEPFBQFKCFUBNR-CIUDSAMLSA-N 1 1 186.255 -1.272 10 0 AAAEMO OC[C@@H](O)C[N@@H+]1C[C@@H]2C[C@H](C1)O2 1252061315 767110077 /nfs/dbraw/zinc/11/00/77/767110077.db2.gz FPKLXBQOOGTVPN-BIIVOSGPSA-N 1 1 173.212 -1.187 10 0 AAAEMO OC[C@@H](O)C[N@H+]1C[C@@H]2C[C@H](C1)O2 1252061315 767110085 /nfs/dbraw/zinc/11/00/85/767110085.db2.gz FPKLXBQOOGTVPN-BIIVOSGPSA-N 1 1 173.212 -1.187 10 0 AAAEMO OC[C@@H](O)C[NH2+][C@H]1COC[C@@H]1F 1252075408 767115511 /nfs/dbraw/zinc/11/55/11/767115511.db2.gz KQFNCQDFADWZCK-ACZMJKKPSA-N 1 1 179.191 -1.334 10 0 AAAEMO OC[C@@H](O)C[N@H+]1C[C@H](O)C[C@@H]1CO 1252071212 767117279 /nfs/dbraw/zinc/11/72/79/767117279.db2.gz CADPQIKDXRERMA-PRJMDXOYSA-N 1 1 191.227 -2.233 10 0 AAAEMO OC[C@@H](O)C[NH2+][C@@H]1COC[C@@H]1F 1252075409 767117575 /nfs/dbraw/zinc/11/75/75/767117575.db2.gz KQFNCQDFADWZCK-LYFYHCNISA-N 1 1 179.191 -1.334 10 0 AAAEMO COC(=O)[C@@H](O)C[NH2+]C1(C)COC1 1252436894 767134752 /nfs/dbraw/zinc/13/47/52/767134752.db2.gz MGMMIPJVDSCRTO-LURJTMIESA-N 1 1 189.211 -1.101 10 0 AAAEMO COC(=O)[C@H](O)C[NH2+]C1(C)COC1 1252436895 767137232 /nfs/dbraw/zinc/13/72/32/767137232.db2.gz MGMMIPJVDSCRTO-ZCFIWIBFSA-N 1 1 189.211 -1.101 10 0 AAAEMO Cn1[n-]nnc1=[NH+][C@H]1COCC[C@@H]1[NH3+] 710989188 1426711291 /nfs/dbraw/zinc/71/12/91/1426711291.db2.gz DYENRWAQEJXHGV-WDSKDSINSA-N 1 1 198.230 -1.840 10 0 AAAEMO Cn1[n-]nnc1=[NH+]CC1([NH3+])CC1 885300054 1427928587 /nfs/dbraw/zinc/92/85/87/1427928587.db2.gz AHIJGOHZXAVNAM-UHFFFAOYSA-N 1 1 168.204 -1.465 10 0 AAAEMO C[C@@H]([NH2+]CCc1nn[n-]n1)C1C[NH2+]C1 686236645 1428209176 /nfs/dbraw/zinc/20/91/76/1428209176.db2.gz GTVWZYZHFPDTTN-ZCFIWIBFSA-N 1 1 196.258 -1.060 10 0 AAAEMO C[C@H]([NH2+]CCc1nn[n-]n1)C1C[NH2+]C1 686236643 1428793940 /nfs/dbraw/zinc/79/39/40/1428793940.db2.gz GTVWZYZHFPDTTN-LURJTMIESA-N 1 1 196.258 -1.060 10 0 AAAEMO Cn1[n-]nnc1=[NH+]C[C@@H]1CC[N@@H+]1C 642874816 1428829876 /nfs/dbraw/zinc/82/98/76/1428829876.db2.gz YAIRJDNNLDUETA-LURJTMIESA-N 1 1 182.231 -1.252 10 0 AAAEMO Cn1[n-]nnc1=[NH+]C[C@@H]1CC[N@H+]1C 642874816 1428829879 /nfs/dbraw/zinc/82/98/79/1428829879.db2.gz YAIRJDNNLDUETA-LURJTMIESA-N 1 1 182.231 -1.252 10 0 AAAEMO Cn1[n-]nnc1=[NH+][C@@H]1COCC[C@@H]1[NH3+] 710989180 1429018836 /nfs/dbraw/zinc/01/88/36/1429018836.db2.gz DYENRWAQEJXHGV-NTSWFWBYSA-N 1 1 198.230 -1.840 10 0 AAAEMO OC[C@H]1[NH2+][C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O 4097257 560194514 /nfs/dbraw/zinc/19/45/14/560194514.db2.gz BGMYHTUCJVZIRP-DVKNGEFBSA-N 1 1 179.172 -3.648 10 0 in-vitro AAAEMO OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)CC[N@H+]21 4098567 560195910 /nfs/dbraw/zinc/19/59/10/560195910.db2.gz AIQMLBKBQCVDEY-DWOUCZDBSA-N 1 1 189.211 -2.482 10 0 in-vitro AAAEMO OCC1=CC[N@H+]2C[C@@H](O)[C@@H](O)[C@@H]12 4098641 560195956 /nfs/dbraw/zinc/19/59/56/560195956.db2.gz VMWCRDCGNVMCGJ-BWZBUEFSSA-N 1 1 171.196 -1.675 10 0 in-vitro AAAEMO OC[C@H]1[NH2+][C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O 5975499 560204067 /nfs/dbraw/zinc/20/40/67/560204067.db2.gz BGMYHTUCJVZIRP-PQMKYFCFSA-N 1 1 179.172 -3.648 10 0 in-vitro AAAEMO OC[C@@H]1[NH2+][C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O 5975516 560204095 /nfs/dbraw/zinc/20/40/95/560204095.db2.gz BGMYHTUCJVZIRP-GNFDWLABSA-N 1 1 179.172 -3.648 10 0 in-vitro AAAEMO NC1=[NH+]CC[C@H]([C@H]([NH3+])C(=O)[O-])N1 6760989 560206403 /nfs/dbraw/zinc/20/64/03/560206403.db2.gz XHNWDEHKMJLKGG-DMTCNVIQSA-N 1 1 172.188 -1.925 10 0 in-vitro AAAEMO C[NH+](C)C[C@H](O)CNc1nn[nH]n1 717401258 1429942164 /nfs/dbraw/zinc/94/21/64/1429942164.db2.gz MCRAJTMJXFAXAQ-RXMQYKEDSA-N 1 1 186.219 -1.466 10 0 AAAEMO CN(C)CC[N@H+](C)C[C@H](O)CO 22870855 1169063706 /nfs/dbraw/zinc/06/37/06/1169063706.db2.gz OGCBPBXXNJZCLF-QMMMGPOBSA-N 1 1 176.260 -1.167 10 0 AAAEMO CN(C)CC[N@@H+](C)C[C@H](O)CO 22870855 1169063713 /nfs/dbraw/zinc/06/37/13/1169063713.db2.gz OGCBPBXXNJZCLF-QMMMGPOBSA-N 1 1 176.260 -1.167 10 0 AAAEMO OCC[N@H+]1C[C@H](O)C[C@H]1CO 34368830 1169072008 /nfs/dbraw/zinc/07/20/08/1169072008.db2.gz FTFLZPBOFQEXKW-NKWVEPMBSA-N 1 1 161.201 -1.594 10 0 AAAEMO [NH3+][C@H](Cc1c[nH]cn1)C(=O)NCCO 83342895 1169113481 /nfs/dbraw/zinc/11/34/81/1169113481.db2.gz WTRVYRIRBAMUJG-SSDOTTSWSA-N 1 1 198.226 -1.612 10 0 AAAEMO [NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCCO 83342894 1169114454 /nfs/dbraw/zinc/11/44/54/1169114454.db2.gz WTRVYRIRBAMUJG-ZETCQYMHSA-N 1 1 198.226 -1.612 10 0 AAAEMO Cn1ccnc1C[NH2+]C[C@@H](O)CO 85246277 1169118863 /nfs/dbraw/zinc/11/88/63/1169118863.db2.gz AKQLQATXCKPOGM-SSDOTTSWSA-N 1 1 185.227 -1.137 10 0 AAAEMO OC[C@H](O)CNC1CC[NH2+]CC1 85246441 1169119427 /nfs/dbraw/zinc/11/94/27/1169119427.db2.gz CJWLVBVPPMAECY-MRVPVSSYSA-N 1 1 174.244 -1.319 10 0 AAAEMO OCC[N@H+]1C[C@H](O)[C@H](O)C1 86331201 1169122129 /nfs/dbraw/zinc/12/21/29/1169122129.db2.gz HPHOIGQFGPTGGB-OLQVQODUSA-N 1 1 147.174 -1.984 10 0 AAAEMO O[C@H]1C[N@H+]([C@@H]2CCOC2)C[C@H]1O 86331301 1169123048 /nfs/dbraw/zinc/12/30/48/1169123048.db2.gz WCOHXYFEZYFWRB-PRJMDXOYSA-N 1 1 173.212 -1.187 10 0 AAAEMO O[C@H]1C[N@H+]([C@H]2CCOC2)C[C@H]1O 86331303 1169123446 /nfs/dbraw/zinc/12/34/46/1169123446.db2.gz WCOHXYFEZYFWRB-BIIVOSGPSA-N 1 1 173.212 -1.187 10 0 AAAEMO [NH3+][C@H]1CNCCC1=O 96032750 1169132311 /nfs/dbraw/zinc/13/23/11/1169132311.db2.gz IAXUMYWOMSXFQQ-BYPYZUCNSA-N 1 1 114.148 -1.124 10 0 AAAEMO [NH3+][C@@H]1CNCCC1=O 96032751 1169132782 /nfs/dbraw/zinc/13/27/82/1169132782.db2.gz IAXUMYWOMSXFQQ-SCSAIBSYSA-N 1 1 114.148 -1.124 10 0 AAAEMO CN1CC[N@@H+](CCO)[C@H](CO)C1 107124845 1169141543 /nfs/dbraw/zinc/14/15/43/1169141543.db2.gz BGVDCGQSNPCIOK-QMMMGPOBSA-N 1 1 174.244 -1.413 10 0 AAAEMO C[N@@H+]1CCN(CCO)[C@H](CO)C1 107124845 1169141553 /nfs/dbraw/zinc/14/15/53/1169141553.db2.gz BGVDCGQSNPCIOK-QMMMGPOBSA-N 1 1 174.244 -1.413 10 0 AAAEMO C[N@H+]1CCN(CCO)[C@H](CO)C1 107124845 1169141560 /nfs/dbraw/zinc/14/15/60/1169141560.db2.gz BGVDCGQSNPCIOK-QMMMGPOBSA-N 1 1 174.244 -1.413 10 0 AAAEMO C[N@H+](CCO)C[C@@H]1CNCCO1 113142643 1169148330 /nfs/dbraw/zinc/14/83/30/1169148330.db2.gz XSAZZONYUGWHFR-QMMMGPOBSA-N 1 1 174.244 -1.101 10 0 AAAEMO C[N@@H+](CCO)C[C@@H]1CNCCO1 113142643 1169148337 /nfs/dbraw/zinc/14/83/37/1169148337.db2.gz XSAZZONYUGWHFR-QMMMGPOBSA-N 1 1 174.244 -1.101 10 0 AAAEMO C[N@H+](CCO)C[C@H]1CNCCO1 113142646 1169148465 /nfs/dbraw/zinc/14/84/65/1169148465.db2.gz XSAZZONYUGWHFR-MRVPVSSYSA-N 1 1 174.244 -1.101 10 0 AAAEMO C[N@@H+](CCO)C[C@H]1CNCCO1 113142646 1169148469 /nfs/dbraw/zinc/14/84/69/1169148469.db2.gz XSAZZONYUGWHFR-MRVPVSSYSA-N 1 1 174.244 -1.101 10 0 AAAEMO COC(=O)CC[N@@H+](C)C[C@H](O)CO 122465344 1169164347 /nfs/dbraw/zinc/16/43/47/1169164347.db2.gz RJKIVACLYHLUAV-ZETCQYMHSA-N 1 1 191.227 -1.166 10 0 AAAEMO OC[C@H](O)C[N@H+]1C[C@H](O)[C@H](O)C1 133735561 1169187930 /nfs/dbraw/zinc/18/79/30/1169187930.db2.gz WQAYOJALDYCLPD-QYNIQEEDSA-N 1 1 177.200 -2.623 10 0 AAAEMO C[N@H+]1CCN(CCO)[C@@H](CO)C1 140200028 1169199089 /nfs/dbraw/zinc/19/90/89/1169199089.db2.gz BGVDCGQSNPCIOK-MRVPVSSYSA-N 1 1 174.244 -1.413 10 0 AAAEMO CN1CC[N@@H+](CCO)[C@@H](CO)C1 140200028 1169199077 /nfs/dbraw/zinc/19/90/77/1169199077.db2.gz BGVDCGQSNPCIOK-MRVPVSSYSA-N 1 1 174.244 -1.413 10 0 AAAEMO C[N@@H+]1CCN(CCO)[C@@H](CO)C1 140200028 1169199082 /nfs/dbraw/zinc/19/90/82/1169199082.db2.gz BGVDCGQSNPCIOK-MRVPVSSYSA-N 1 1 174.244 -1.413 10 0 AAAEMO CN1CC[N@@H+](CCCO)C[C@H]1CO 140199097 1169199697 /nfs/dbraw/zinc/19/96/97/1169199697.db2.gz GTBJBQYUBDJAFP-VIFPVBQESA-N 1 1 188.271 -1.023 10 0 AAAEMO C[N@@H+]1CCN(CCCO)C[C@H]1CO 140199097 1169199702 /nfs/dbraw/zinc/19/97/02/1169199702.db2.gz GTBJBQYUBDJAFP-VIFPVBQESA-N 1 1 188.271 -1.023 10 0 AAAEMO C[N@H+]1CCN(CCCO)C[C@H]1CO 140199097 1169199706 /nfs/dbraw/zinc/19/97/06/1169199706.db2.gz GTBJBQYUBDJAFP-VIFPVBQESA-N 1 1 188.271 -1.023 10 0 AAAEMO CN1CC[N@@H+](CCO)C[C@H]1CO 140306117 1169199801 /nfs/dbraw/zinc/19/98/01/1169199801.db2.gz PIGUJPMMYBPWAE-QMMMGPOBSA-N 1 1 174.244 -1.413 10 0 AAAEMO C[N@@H+]1CCN(CCO)C[C@H]1CO 140306117 1169199806 /nfs/dbraw/zinc/19/98/06/1169199806.db2.gz PIGUJPMMYBPWAE-QMMMGPOBSA-N 1 1 174.244 -1.413 10 0 AAAEMO C[N@H+]1CCN(CCO)C[C@H]1CO 140306117 1169199810 /nfs/dbraw/zinc/19/98/10/1169199810.db2.gz PIGUJPMMYBPWAE-QMMMGPOBSA-N 1 1 174.244 -1.413 10 0 AAAEMO C[C@@H]1C[N@@H+](C[C@@H](O)CO)C[C@H]1CO 708677575 673992296 /nfs/dbraw/zinc/99/22/96/673992296.db2.gz UKACUMSSSRSJFZ-HRDYMLBCSA-N 1 1 189.255 -1.100 10 0 AAAEMO C[C@@H]1C[N@@H+](C[C@H](O)CO)C[C@H]1CO 708677577 673992335 /nfs/dbraw/zinc/99/23/35/673992335.db2.gz UKACUMSSSRSJFZ-VGMNWLOBSA-N 1 1 189.255 -1.100 10 0 AAAEMO C[N@@H+](C[C@@H](O)CO)[C@@H]1COC[C@H]1O 709622794 673994141 /nfs/dbraw/zinc/99/41/41/673994141.db2.gz PRQDGAAPTPLNAI-BWZBUEFSSA-N 1 1 191.227 -1.969 10 0 AAAEMO CC[N@@H+]1CC[C@@H]1CNS(N)(=O)=O 712297023 674005505 /nfs/dbraw/zinc/00/55/05/674005505.db2.gz FGAAABNPHPFODO-ZCFIWIBFSA-N 1 1 193.272 -1.126 10 0 AAAEMO CC[N@H+]1CC[C@@H]1CNS(N)(=O)=O 712297023 674005508 /nfs/dbraw/zinc/00/55/08/674005508.db2.gz FGAAABNPHPFODO-ZCFIWIBFSA-N 1 1 193.272 -1.126 10 0 AAAEMO CC[N@@H+]1CC[C@H]1CNS(N)(=O)=O 712297019 674005818 /nfs/dbraw/zinc/00/58/18/674005818.db2.gz FGAAABNPHPFODO-LURJTMIESA-N 1 1 193.272 -1.126 10 0 AAAEMO CC[N@H+]1CC[C@H]1CNS(N)(=O)=O 712297019 674005821 /nfs/dbraw/zinc/00/58/21/674005821.db2.gz FGAAABNPHPFODO-LURJTMIESA-N 1 1 193.272 -1.126 10 0 AAAEMO C[C@@H]1C[N@@H+](CCn2cnnn2)C[C@@H]1O 712607723 674011079 /nfs/dbraw/zinc/01/10/79/674011079.db2.gz LWBUWQMYVLBDBQ-SFYZADRCSA-N 1 1 197.242 -1.014 10 0 AAAEMO O[C@H]1CC[N@@H+](CCn2cnnn2)C1 712584018 674011191 /nfs/dbraw/zinc/01/11/91/674011191.db2.gz ZPOPFUDYFSDZES-ZETCQYMHSA-N 1 1 183.215 -1.260 10 0 AAAEMO C[C@H]1C[N@@H+](CCn2cnnn2)C[C@H]1O 712607719 674011318 /nfs/dbraw/zinc/01/13/18/674011318.db2.gz LWBUWQMYVLBDBQ-JGVFFNPUSA-N 1 1 197.242 -1.014 10 0 AAAEMO C[C@@H]1C[N@@H+](CCn2cnnn2)C[C@H]1O 712607715 674011694 /nfs/dbraw/zinc/01/16/94/674011694.db2.gz LWBUWQMYVLBDBQ-HTQZYQBOSA-N 1 1 197.242 -1.014 10 0 AAAEMO CN(CCC[NH3+])CCn1cnnn1 712575368 674012072 /nfs/dbraw/zinc/01/20/72/674012072.db2.gz IYUGABZVFGWXPE-UHFFFAOYSA-N 1 1 184.247 -1.046 10 0 AAAEMO CCC[N@H+](CC(N)=O)C[C@@H](O)CO 930559613 674053506 /nfs/dbraw/zinc/05/35/06/674053506.db2.gz IYQLXMIPNBNSJO-SSDOTTSWSA-N 1 1 190.243 -1.463 10 0 AAAEMO C[C@@H]1[C@H](O)CC[N@H+]1C[C@@H](O)CO 930653162 674054743 /nfs/dbraw/zinc/05/47/43/674054743.db2.gz TYGGRCBLZRUFFZ-BWZBUEFSSA-N 1 1 175.228 -1.205 10 0 AAAEMO C[N@@H+](C[C@@H](O)CO)C(C)(C)C(N)=O 930596315 674055315 /nfs/dbraw/zinc/05/53/15/674055315.db2.gz JQHAVQLPDJYMTN-ZCFIWIBFSA-N 1 1 190.243 -1.465 10 0 AAAEMO OC[C@H](O)C[N@@H+]1C[C@H]2COC[C@H]2C1 718320130 674061097 /nfs/dbraw/zinc/06/10/97/674061097.db2.gz SPKWYOKDHJXKJM-HRDYMLBCSA-N 1 1 187.239 -1.082 10 0 AAAEMO C[C@@H]1[C@H](NS(N)(=O)=O)CC[N@H+]1C 719352866 674064020 /nfs/dbraw/zinc/06/40/20/674064020.db2.gz ZCEJJJAVHRXJPU-PHDIDXHHSA-N 1 1 193.272 -1.128 10 0 AAAEMO C[C@H]1[C@@H](NS(N)(=O)=O)CC[N@H+]1C 719352868 674064044 /nfs/dbraw/zinc/06/40/44/674064044.db2.gz ZCEJJJAVHRXJPU-WDSKDSINSA-N 1 1 193.272 -1.128 10 0 AAAEMO C[C@H]1[C@H](NS(N)(=O)=O)CC[N@H+]1C 719352865 674064079 /nfs/dbraw/zinc/06/40/79/674064079.db2.gz ZCEJJJAVHRXJPU-NTSWFWBYSA-N 1 1 193.272 -1.128 10 0 AAAEMO C[C@@H]1[C@@H](NS(N)(=O)=O)CC[N@H+]1C 719352867 674064711 /nfs/dbraw/zinc/06/47/11/674064711.db2.gz ZCEJJJAVHRXJPU-RITPCOANSA-N 1 1 193.272 -1.128 10 0 AAAEMO COC[C@@H](O)C[N@@H+](C)C[C@@H](O)CO 169033976 1169292694 /nfs/dbraw/zinc/29/26/94/1169292694.db2.gz CHUHHZHPSYEWNF-SFYZADRCSA-N 1 1 193.243 -1.721 10 0 AAAEMO COC[C@@H](O)C[N@@H+](C)C[C@H](O)CO 169033892 1169293502 /nfs/dbraw/zinc/29/35/02/1169293502.db2.gz CHUHHZHPSYEWNF-YUMQZZPRSA-N 1 1 193.243 -1.721 10 0 AAAEMO OCC[N@H+]1CC[C@@H](O)[C@@H](O)C1 209771969 1169321935 /nfs/dbraw/zinc/32/19/35/1169321935.db2.gz YPSFEDAYBJVDHQ-RQJHMYQMSA-N 1 1 161.201 -1.594 10 0 AAAEMO OCC[NH+]1CC(N2CCOCC2)C1 211696639 1169328770 /nfs/dbraw/zinc/32/87/70/1169328770.db2.gz FTCOFCCNBCYTAP-UHFFFAOYSA-N 1 1 186.255 -1.005 10 0 AAAEMO CN1CCC[N@@H+](C[C@@H](O)CO)CC1 217539197 1169336107 /nfs/dbraw/zinc/33/61/07/1169336107.db2.gz ZJPKNNGDPRWXOT-SECBINFHSA-N 1 1 188.271 -1.023 10 0 AAAEMO C[N@@H+]1CCCN(C[C@@H](O)CO)CC1 217539197 1169336115 /nfs/dbraw/zinc/33/61/15/1169336115.db2.gz ZJPKNNGDPRWXOT-SECBINFHSA-N 1 1 188.271 -1.023 10 0 AAAEMO C[N@H+]1CCCN(C[C@@H](O)CO)CC1 217539197 1169336125 /nfs/dbraw/zinc/33/61/25/1169336125.db2.gz ZJPKNNGDPRWXOT-SECBINFHSA-N 1 1 188.271 -1.023 10 0 AAAEMO OC[C@H](O)C[N@H+]1CCC[C@@H](O)C1 217578358 1169336847 /nfs/dbraw/zinc/33/68/47/1169336847.db2.gz HJVBWDYPWRRNCN-HTQZYQBOSA-N 1 1 175.228 -1.204 10 0 in-vitro AAAEMO C[C@@H]1C[N@@H+](C[C@@H](O)CO)CCN1C 228128892 1169380605 /nfs/dbraw/zinc/38/06/05/1169380605.db2.gz NBAFASUOQBQWMJ-RKDXNWHRSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@@H]1CN(C[C@@H](O)CO)CC[N@@H+]1C 228128892 1169380613 /nfs/dbraw/zinc/38/06/13/1169380613.db2.gz NBAFASUOQBQWMJ-RKDXNWHRSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@@H]1CN(C[C@@H](O)CO)CC[N@H+]1C 228128892 1169380622 /nfs/dbraw/zinc/38/06/22/1169380622.db2.gz NBAFASUOQBQWMJ-RKDXNWHRSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@H]1C[N@@H+](C[C@@H](O)CO)CCN1C 228128900 1169380970 /nfs/dbraw/zinc/38/09/70/1169380970.db2.gz NBAFASUOQBQWMJ-DTWKUNHWSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@H]1CN(C[C@@H](O)CO)CC[N@@H+]1C 228128900 1169380974 /nfs/dbraw/zinc/38/09/74/1169380974.db2.gz NBAFASUOQBQWMJ-DTWKUNHWSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@H]1CN(C[C@@H](O)CO)CC[N@H+]1C 228128900 1169380981 /nfs/dbraw/zinc/38/09/81/1169380981.db2.gz NBAFASUOQBQWMJ-DTWKUNHWSA-N 1 1 188.271 -1.025 10 0 AAAEMO OC[C@H](O)C[N@H+]1CC[C@@H](CO)C1 228127599 1169381967 /nfs/dbraw/zinc/38/19/67/1169381967.db2.gz XGMUUVGBDSATMN-HTQZYQBOSA-N 1 1 175.228 -1.346 10 0 AAAEMO NS(=O)(=O)NC[C@H]1COCC[NH2+]1 236284690 1169419217 /nfs/dbraw/zinc/41/92/17/1169419217.db2.gz FTEFDTRPTYJERN-YFKPBYRVSA-N 1 1 195.244 -2.232 10 0 AAAEMO C[C@H](O)C[N@H+]1CCN(C)[C@@H](CO)C1 251058146 1169427487 /nfs/dbraw/zinc/42/74/87/1169427487.db2.gz BYRNKQREMCVHEF-DTWKUNHWSA-N 1 1 188.271 -1.025 10 0 AAAEMO C[C@@H](O)C[N@H+]1CCN(C)[C@@H](CO)C1 251058150 1169428164 /nfs/dbraw/zinc/42/81/64/1169428164.db2.gz BYRNKQREMCVHEF-RKDXNWHRSA-N 1 1 188.271 -1.025 10 0 AAAEMO O=C1C[N@@H+](C[C@@H](O)CO)CCCN1 306201113 1169466145 /nfs/dbraw/zinc/46/61/45/1169466145.db2.gz NSNPEIBREOARHP-SSDOTTSWSA-N 1 1 188.227 -1.839 10 0 AAAEMO O=C1C[N@H+](C[C@@H](O)CO)CCCN1 306201113 1169466136 /nfs/dbraw/zinc/46/61/36/1169466136.db2.gz NSNPEIBREOARHP-SSDOTTSWSA-N 1 1 188.227 -1.839 10 0 AAAEMO C[C@@H]([NH3+])C(=O)NCc1c[nH]nn1 306602168 1169484877 /nfs/dbraw/zinc/48/48/77/1169484877.db2.gz CRTXMKXNHSMDTK-SCSAIBSYSA-N 1 1 169.188 -1.232 10 0 AAAEMO CNC(=O)[C@@H]1CC[N@H+]([C@@H](C)C(N)=O)C1 306905367 1169492705 /nfs/dbraw/zinc/49/27/05/1169492705.db2.gz KZBLIFZFTXEQFF-NKWVEPMBSA-N 1 1 199.254 -1.072 10 0 AAAEMO CNC(=O)[C@@H]1CC[N@H+]([C@H](C)C(N)=O)C1 306905368 1169493106 /nfs/dbraw/zinc/49/31/06/1169493106.db2.gz KZBLIFZFTXEQFF-RNFRBKRXSA-N 1 1 199.254 -1.072 10 0 AAAEMO CNC(=O)[C@H]1CC[N@H+]([C@@H](C)C(N)=O)C1 306905366 1169493220 /nfs/dbraw/zinc/49/32/20/1169493220.db2.gz KZBLIFZFTXEQFF-BQBZGAKWSA-N 1 1 199.254 -1.072 10 0 AAAEMO CNC(=O)[C@H]1CC[N@H+]([C@H](C)C(N)=O)C1 306905369 1169493324 /nfs/dbraw/zinc/49/33/24/1169493324.db2.gz KZBLIFZFTXEQFF-RQJHMYQMSA-N 1 1 199.254 -1.072 10 0 AAAEMO O=C(NCC1C[NH2+]C1)c1cnn[nH]1 306952685 1169495828 /nfs/dbraw/zinc/49/58/28/1169495828.db2.gz DBTKIOIEUZCYOU-UHFFFAOYSA-N 1 1 181.199 -1.246 10 0 AAAEMO NC(=O)[C@@]1(O)CC[N@@H+](CCO)C1 307086262 1169502476 /nfs/dbraw/zinc/50/24/76/1169502476.db2.gz YOABRTZFIVXRBL-SSDOTTSWSA-N 1 1 174.200 -2.099 10 0 AAAEMO O=C(NCc1c[nH]nn1)[C@@H]1CC[NH2+]1 307088772 1169502518 /nfs/dbraw/zinc/50/25/18/1169502518.db2.gz NFHBUEYAHVYWMM-LURJTMIESA-N 1 1 181.199 -1.217 10 0 AAAEMO NC(=O)[C@]1(O)CC[N@@H+](CCO)C1 307086263 1169503349 /nfs/dbraw/zinc/50/33/49/1169503349.db2.gz YOABRTZFIVXRBL-ZETCQYMHSA-N 1 1 174.200 -2.099 10 0 AAAEMO C[C@H](O)C[N@H+]1C[C@H](O)C[C@@H]1CO 307135857 1169504492 /nfs/dbraw/zinc/50/44/92/1169504492.db2.gz RZWPVVGPZZEEEK-XLPZGREQSA-N 1 1 175.228 -1.205 10 0 AAAEMO NC(=O)N[C@@H]1CC[N@@H+](CCO)C1 307295943 1169513394 /nfs/dbraw/zinc/51/33/94/1169513394.db2.gz NYQFJRAAMXTQNH-ZCFIWIBFSA-N 1 1 173.216 -1.279 10 0 AAAEMO NC(=O)N[C@H]1CC[N@@H+](CCO)C1 307295941 1169513404 /nfs/dbraw/zinc/51/34/04/1169513404.db2.gz NYQFJRAAMXTQNH-LURJTMIESA-N 1 1 173.216 -1.279 10 0 AAAEMO O=C(NCc1nnc[nH]1)[C@@H]1CC[NH2+]1 307481587 1169523414 /nfs/dbraw/zinc/52/34/14/1169523414.db2.gz PWNVXAGYASPRHO-YFKPBYRVSA-N 1 1 181.199 -1.217 10 0 AAAEMO NC(=O)[C@@]1(O)CC[N@@H+](CCF)C1 307606581 1169530917 /nfs/dbraw/zinc/53/09/17/1169530917.db2.gz AKBGCLDOIRBUBD-SSDOTTSWSA-N 1 1 176.191 -1.122 10 0 AAAEMO NC(=O)[C@]1(O)CC[N@@H+](CCF)C1 307606585 1169531360 /nfs/dbraw/zinc/53/13/60/1169531360.db2.gz AKBGCLDOIRBUBD-ZETCQYMHSA-N 1 1 176.191 -1.122 10 0 AAAEMO Cn1ncc(C[NH2+]CCO)n1 307609645 1169531976 /nfs/dbraw/zinc/53/19/76/1169531976.db2.gz FNVKQYZEZCYCKL-UHFFFAOYSA-N 1 1 156.189 -1.103 10 0 AAAEMO COC[C@@H](C(N)=O)[N@H+](C)CCO 378795172 1169561507 /nfs/dbraw/zinc/56/15/07/1169561507.db2.gz PVVCTVZQQVCDLZ-LURJTMIESA-N 1 1 176.216 -1.589 10 0 AAAEMO COC[C@@H](C(N)=O)[N@@H+](C)CCO 378795172 1169561516 /nfs/dbraw/zinc/56/15/16/1169561516.db2.gz PVVCTVZQQVCDLZ-LURJTMIESA-N 1 1 176.216 -1.589 10 0 AAAEMO COC(=O)[C@H](O)C[N@@H+](C)CCO 379322548 1169567742 /nfs/dbraw/zinc/56/77/42/1169567742.db2.gz JWBQTHPWEJNQBV-ZCFIWIBFSA-N 1 1 177.200 -1.556 10 0 AAAEMO NC(=O)[C@]1(O)CC[N@@H+](CCCO)C1 379348685 1169572662 /nfs/dbraw/zinc/57/26/62/1169572662.db2.gz LOGTWBIJTAAOHP-QMMMGPOBSA-N 1 1 188.227 -1.709 10 0 AAAEMO NC(=O)[C@@]1(O)CC[N@@H+](CCCO)C1 379348684 1169573062 /nfs/dbraw/zinc/57/30/62/1169573062.db2.gz LOGTWBIJTAAOHP-MRVPVSSYSA-N 1 1 188.227 -1.709 10 0 AAAEMO Cn1ncc(C[NH2+]CCC(N)=O)n1 379350590 1169574007 /nfs/dbraw/zinc/57/40/07/1169574007.db2.gz UFSHWEFTLSIQLW-UHFFFAOYSA-N 1 1 183.215 -1.220 10 0 AAAEMO N#CCNC(=O)C[NH2+]C1(C(N)=O)CC1 379647886 1169591965 /nfs/dbraw/zinc/59/19/65/1169591965.db2.gz BDZALGFNOIFCNR-UHFFFAOYSA-N 1 1 196.210 -1.766 10 0 AAAEMO CNC(=O)C[N@H+](C)C[C@@H](O)CO 388393913 1169625234 /nfs/dbraw/zinc/62/52/34/1169625234.db2.gz FPLBIICGQQLVFG-ZCFIWIBFSA-N 1 1 176.216 -1.983 10 0 AAAEMO CNC(=O)C[N@@H+](C)C[C@@H](O)CO 388393913 1169625238 /nfs/dbraw/zinc/62/52/38/1169625238.db2.gz FPLBIICGQQLVFG-ZCFIWIBFSA-N 1 1 176.216 -1.983 10 0 AAAEMO C[C@@H]([NH2+]CCO)c1nnnn1C 388490141 1169626656 /nfs/dbraw/zinc/62/66/56/1169626656.db2.gz GGNSRHCVIZHNQC-RXMQYKEDSA-N 1 1 171.204 -1.147 10 0 AAAEMO C[C@H]([NH2+]CCO)c1nnnn1C 388490142 1169627038 /nfs/dbraw/zinc/62/70/38/1169627038.db2.gz GGNSRHCVIZHNQC-YFKPBYRVSA-N 1 1 171.204 -1.147 10 0 AAAEMO C[NH2+]CCNC(=O)CNC(=O)CN 389299150 1169639755 /nfs/dbraw/zinc/63/97/55/1169639755.db2.gz IFKPIZWTYWZGRQ-UHFFFAOYSA-N 1 1 188.231 -2.603 10 0 AAAEMO C[N@H+](C[C@@H](O)CO)[C@@H]1CCNC1=O 393712248 1169644453 /nfs/dbraw/zinc/64/44/53/1169644453.db2.gz BLJPHMPYXGFMLY-RNFRBKRXSA-N 1 1 188.227 -1.840 10 0 AAAEMO C[N@@H+](C[C@@H](O)CO)[C@@H]1CCNC1=O 393712248 1169644470 /nfs/dbraw/zinc/64/44/70/1169644470.db2.gz BLJPHMPYXGFMLY-RNFRBKRXSA-N 1 1 188.227 -1.840 10 0 AAAEMO C[N@H+](C[C@@H](O)CO)[C@H]1CCNC1=O 393712249 1169644571 /nfs/dbraw/zinc/64/45/71/1169644571.db2.gz BLJPHMPYXGFMLY-RQJHMYQMSA-N 1 1 188.227 -1.840 10 0 AAAEMO C[N@@H+](C[C@@H](O)CO)[C@H]1CCNC1=O 393712249 1169644586 /nfs/dbraw/zinc/64/45/86/1169644586.db2.gz BLJPHMPYXGFMLY-RQJHMYQMSA-N 1 1 188.227 -1.840 10 0 AAAEMO [NH3+]CCOCC(=O)NCc1c[nH]nn1 398369839 1169667758 /nfs/dbraw/zinc/66/77/58/1169667758.db2.gz CJPZHDBEGJYQGW-UHFFFAOYSA-N 1 1 199.214 -1.604 10 0 AAAEMO [NH3+]CCC(=O)NCc1c[nH]nn1 398429737 1169667807 /nfs/dbraw/zinc/66/78/07/1169667807.db2.gz ZPAIXTWSXPCDHZ-UHFFFAOYSA-N 1 1 169.188 -1.230 10 0 AAAEMO C[NH2+]CC(=O)NCc1c[nH]nn1 398426731 1169668744 /nfs/dbraw/zinc/66/87/44/1169668744.db2.gz XVTVRRMGLGXLSD-UHFFFAOYSA-N 1 1 169.188 -1.360 10 0 AAAEMO [NH3+]CC1(NC(=O)c2ncn[nH]2)COC1 705628267 1169706965 /nfs/dbraw/zinc/70/69/65/1169706965.db2.gz NRCULQSXYZVONH-UHFFFAOYSA-N 1 1 197.198 -1.738 10 0 AAAEMO [NH3+]CC1(NC(=O)c2nc[nH]n2)COC1 705628267 1169706972 /nfs/dbraw/zinc/70/69/72/1169706972.db2.gz NRCULQSXYZVONH-UHFFFAOYSA-N 1 1 197.198 -1.738 10 0 AAAEMO [NH3+]CC1(NC(=O)c2cnn[nH]2)COC1 705628246 1169707184 /nfs/dbraw/zinc/70/71/84/1169707184.db2.gz NJNPBDSDYSOSCK-UHFFFAOYSA-N 1 1 197.198 -1.738 10 0 AAAEMO C[N@H+]1CCC[C@H](C(=O)NCC(N)=O)C1 705917064 1169712494 /nfs/dbraw/zinc/71/24/94/1169712494.db2.gz JEGAGAPQHKINOD-ZETCQYMHSA-N 1 1 199.254 -1.070 10 0 AAAEMO COC[C@@H](C)[NH2+]C(C(N)=O)C(N)=O 710046788 1169727011 /nfs/dbraw/zinc/72/70/11/1169727011.db2.gz WGMIUOLLTDRCNS-SCSAIBSYSA-N 1 1 189.215 -2.050 10 0 AAAEMO COC[C@H](C)[NH2+]C(C(N)=O)C(N)=O 710046787 1169727779 /nfs/dbraw/zinc/72/77/79/1169727779.db2.gz WGMIUOLLTDRCNS-BYPYZUCNSA-N 1 1 189.215 -2.050 10 0 AAAEMO COC(C[N@@H+](C)C[C@@H](O)CO)OC 714604854 1169737794 /nfs/dbraw/zinc/73/77/94/1169737794.db2.gz BFETVTKRVAVYOK-SSDOTTSWSA-N 1 1 193.243 -1.110 10 0 AAAEMO COC(C[N@@H+](C)C[C@H](O)CO)OC 714604857 1169738578 /nfs/dbraw/zinc/73/85/78/1169738578.db2.gz BFETVTKRVAVYOK-ZETCQYMHSA-N 1 1 193.243 -1.110 10 0 AAAEMO [NH3+]CCNCC(=O)NCc1cnc[nH]1 716264184 1169743077 /nfs/dbraw/zinc/74/30/77/1169743077.db2.gz CDHKFZVRAXOYKN-UHFFFAOYSA-N 1 1 197.242 -1.426 10 0 AAAEMO OC[C@@H](O)C[N@@H+]1C[C@@H]2C[C@H]1CO2 718283460 1169750692 /nfs/dbraw/zinc/75/06/92/1169750692.db2.gz DNKLBFVWSGHAFA-FXQIFTODSA-N 1 1 173.212 -1.187 10 0 AAAEMO OC[C@@H](O)C[N@H+]1C[C@@H]2C[C@H]1CO2 718283460 1169750698 /nfs/dbraw/zinc/75/06/98/1169750698.db2.gz DNKLBFVWSGHAFA-FXQIFTODSA-N 1 1 173.212 -1.187 10 0 AAAEMO Cn1nnnc1CC1=C[C@H]([NH3+])CNC1 675078721 566311232 /nfs/dbraw/zinc/31/12/32/566311232.db2.gz RQTVPSIDVAIJMU-ZETCQYMHSA-N 1 1 194.242 -1.391 10 0 AAAEMO Cn1nnc(C2=C[C@@H](N)C[NH2+]C2)n1 675079283 566311483 /nfs/dbraw/zinc/31/14/83/566311483.db2.gz XGDLVWRJEBJRIG-ZCFIWIBFSA-N 1 1 180.215 -1.476 10 0 AAAEMO COC[C@H](N)c1cnnn1CC[NH3+] 675079188 566311558 /nfs/dbraw/zinc/31/15/58/566311558.db2.gz ANTLYYXJGJYWAE-LURJTMIESA-N 1 1 185.231 -1.117 10 0 AAAEMO Cn1nnnc1CC1=C[C@@H]([NH3+])CNC1 675078714 566311958 /nfs/dbraw/zinc/31/19/58/566311958.db2.gz RQTVPSIDVAIJMU-SSDOTTSWSA-N 1 1 194.242 -1.391 10 0 AAAEMO COC[C@@H](N)c1cnnn1CC[NH3+] 675079192 566312570 /nfs/dbraw/zinc/31/25/70/566312570.db2.gz ANTLYYXJGJYWAE-ZCFIWIBFSA-N 1 1 185.231 -1.117 10 0 AAAEMO Cn1nnc(C2=C[C@H](N)C[NH2+]C2)n1 675079280 566312764 /nfs/dbraw/zinc/31/27/64/566312764.db2.gz XGDLVWRJEBJRIG-LURJTMIESA-N 1 1 180.215 -1.476 10 0 AAAEMO CNC(=O)C[N@@H+]1C[C@H]2C(=O)OC[C@H]2C1 1261812481 1170120277 /nfs/dbraw/zinc/12/02/77/1170120277.db2.gz OKMAVGPRKWRYNR-RNFRBKRXSA-N 1 1 198.222 -1.163 10 0 AAAEMO CC[N@@H+](C)CCNC(=O)C(N)=O 1267214185 1170150799 /nfs/dbraw/zinc/15/07/99/1170150799.db2.gz NXKTTZDGZLYFLU-UHFFFAOYSA-N 1 1 173.216 -1.460 10 0 AAAEMO C[N@@H+]1C[C@@H]2C[C@H](C1)N2C(=O)CO 1271273111 1170156149 /nfs/dbraw/zinc/15/61/49/1170156149.db2.gz CAUGSDGWGATMGW-KNVOCYPGSA-N 1 1 170.212 -1.106 10 0 AAAEMO C[N@H+]1C[C@@H]2C[C@H](C1)N2C(=O)CO 1271273111 1170156152 /nfs/dbraw/zinc/15/61/52/1170156152.db2.gz CAUGSDGWGATMGW-KNVOCYPGSA-N 1 1 170.212 -1.106 10 0 AAAEMO CC[N@@H+]1CC[C@@H]1CNC(=O)C(N)=O 1276916913 1170162704 /nfs/dbraw/zinc/16/27/04/1170162704.db2.gz ZPUHDGWLTOZNDE-ZCFIWIBFSA-N 1 1 185.227 -1.318 10 0 AAAEMO CC[N@H+]1CC[C@@H]1CNC(=O)C(N)=O 1276916913 1170162708 /nfs/dbraw/zinc/16/27/08/1170162708.db2.gz ZPUHDGWLTOZNDE-ZCFIWIBFSA-N 1 1 185.227 -1.318 10 0 AAAEMO CC[N@@H+]1CC[C@H]1CNC(=O)C(N)=O 1276916912 1170163007 /nfs/dbraw/zinc/16/30/07/1170163007.db2.gz ZPUHDGWLTOZNDE-LURJTMIESA-N 1 1 185.227 -1.318 10 0 AAAEMO CC[N@H+]1CC[C@H]1CNC(=O)C(N)=O 1276916912 1170163009 /nfs/dbraw/zinc/16/30/09/1170163009.db2.gz ZPUHDGWLTOZNDE-LURJTMIESA-N 1 1 185.227 -1.318 10 0 AAAEMO C[N@@H+]1C[C@@H]2C[C@H](C1)N2CC(N)=O 1277978587 1170165454 /nfs/dbraw/zinc/16/54/54/1170165454.db2.gz QWQYTBAMRBMWLE-KNVOCYPGSA-N 1 1 169.228 -1.140 10 0 AAAEMO C[N@H+]1C[C@@H]2C[C@H](C1)N2CC(N)=O 1277978587 1170165456 /nfs/dbraw/zinc/16/54/56/1170165456.db2.gz QWQYTBAMRBMWLE-KNVOCYPGSA-N 1 1 169.228 -1.140 10 0 AAAEMO O=C(CO)N1CC([NH2+]C2COC2)C1 1304208669 1170178829 /nfs/dbraw/zinc/17/88/29/1170178829.db2.gz PKZIDPVXCKVWNC-UHFFFAOYSA-N 1 1 186.211 -1.822 10 0 AAAEMO OC[C@@H](O)C[N@H+]1CC[C@@]2(O)C[C@H]2C1 1307934341 1170187234 /nfs/dbraw/zinc/18/72/34/1170187234.db2.gz WDISKMUBCBBMAL-XHNCKOQMSA-N 1 1 187.239 -1.204 10 0 AAAEMO O=C1NC(=O)[C@H]2C[N@H+](CCCO)C[C@@H]12 1307786231 1170187493 /nfs/dbraw/zinc/18/74/93/1170187493.db2.gz VXTXFBWBBVWLKQ-KNVOCYPGSA-N 1 1 198.222 -1.427 10 0 AAAEMO CCC[N@@H+](C)CCNC(=O)C(N)=O 1317459230 1170195694 /nfs/dbraw/zinc/19/56/94/1170195694.db2.gz KMZQNCUEQDGGFD-UHFFFAOYSA-N 1 1 187.243 -1.070 10 0 AAAEMO O=C1CC[N@@H+]([C@@H]2CCNC2=O)CCN1 1319329063 1170200758 /nfs/dbraw/zinc/20/07/58/1170200758.db2.gz VCVUBABSXHCGAX-SSDOTTSWSA-N 1 1 197.238 -1.303 10 0 AAAEMO CNC(=O)CC[N@@H+](C)[C@H]1CCNC1=O 1319517331 1170201184 /nfs/dbraw/zinc/20/11/84/1170201184.db2.gz PKQDKNSOGSPQAF-ZETCQYMHSA-N 1 1 199.254 -1.057 10 0 AAAEMO O=C1CC[N@@H+]([C@H]2CCNC2=O)CCN1 1319329065 1170201494 /nfs/dbraw/zinc/20/14/94/1170201494.db2.gz VCVUBABSXHCGAX-ZETCQYMHSA-N 1 1 197.238 -1.303 10 0 AAAEMO CNC(=O)CC[N@@H+](C)[C@@H]1CCNC1=O 1319517330 1170203114 /nfs/dbraw/zinc/20/31/14/1170203114.db2.gz PKQDKNSOGSPQAF-SSDOTTSWSA-N 1 1 199.254 -1.057 10 0 AAAEMO CC(=O)Cn1nnnc1C[NH3+] 1326017549 1170234845 /nfs/dbraw/zinc/23/48/45/1170234845.db2.gz DYGLVZVYXFGLBT-UHFFFAOYSA-N 1 1 155.161 -1.279 10 0 AAAEMO COC[C@@H]1C[C@@H](O)C[N@@H+]1CC(N)=O 1332537181 1170308729 /nfs/dbraw/zinc/30/87/29/1170308729.db2.gz AFSHPORVUFBAPY-NKWVEPMBSA-N 1 1 188.227 -1.447 10 0 AAAEMO COC[C@@H]1C[C@@H](O)C[N@H+]1CC(N)=O 1332537181 1170308733 /nfs/dbraw/zinc/30/87/33/1170308733.db2.gz AFSHPORVUFBAPY-NKWVEPMBSA-N 1 1 188.227 -1.447 10 0 AAAEMO C[C@@H]1C[NH2+]C[C@H]1Cn1nnnc1CN 1332522258 1170311314 /nfs/dbraw/zinc/31/13/14/1170311314.db2.gz BZJYMCAOXDXYRK-RQJHMYQMSA-N 1 1 196.258 -1.013 10 0 AAAEMO OC[C@H](O)C[N@H+]1C[C@H](O)C2(CC2)C1 1332901627 1170312708 /nfs/dbraw/zinc/31/27/08/1170312708.db2.gz HNAWDJJYPMPICJ-SFYZADRCSA-N 1 1 187.239 -1.204 10 0 AAAEMO OC[C@H](O)C[N@H+]1C[C@@H](O)C2(CC2)C1 1332901626 1170314309 /nfs/dbraw/zinc/31/43/09/1170314309.db2.gz HNAWDJJYPMPICJ-HTQZYQBOSA-N 1 1 187.239 -1.204 10 0 AAAEMO OC[C@H](O)C[N@@H+]1CC[C@](F)(CO)C1 1333023714 1170317078 /nfs/dbraw/zinc/31/70/78/1170317078.db2.gz RAFMUHRCGQMVQR-HTQZYQBOSA-N 1 1 193.218 -1.254 10 0 AAAEMO OC[C@H](O)C[N@H+]1CC[C@](F)(CO)C1 1333023714 1170317084 /nfs/dbraw/zinc/31/70/84/1170317084.db2.gz RAFMUHRCGQMVQR-HTQZYQBOSA-N 1 1 193.218 -1.254 10 0 AAAEMO OC[C@H](O)C[N@@H+]1CC[C@@](F)(CO)C1 1333023715 1170318477 /nfs/dbraw/zinc/31/84/77/1170318477.db2.gz RAFMUHRCGQMVQR-SFYZADRCSA-N 1 1 193.218 -1.254 10 0 AAAEMO OC[C@H](O)C[N@H+]1CC[C@@](F)(CO)C1 1333023715 1170318488 /nfs/dbraw/zinc/31/84/88/1170318488.db2.gz RAFMUHRCGQMVQR-SFYZADRCSA-N 1 1 193.218 -1.254 10 0 AAAEMO OC[C@H](O)C[N@@H+]1C[C@@H]2[C@@H](CO)[C@@H]2C1 1333529952 1170324103 /nfs/dbraw/zinc/32/41/03/1170324103.db2.gz UYOMYPJRSNTOSF-HXFLIBJXSA-N 1 1 187.239 -1.490 10 0 AAAEMO C[N@H+]1CC[C@@H]1CNC(=O)CC(N)=O 1333661765 1170329586 /nfs/dbraw/zinc/32/95/86/1170329586.db2.gz WXORTWBUNTVHML-ZCFIWIBFSA-N 1 1 185.227 -1.318 10 0 AAAEMO C[N@H+]1CC[C@H]1CNC(=O)CC(N)=O 1333661762 1170329612 /nfs/dbraw/zinc/32/96/12/1170329612.db2.gz WXORTWBUNTVHML-LURJTMIESA-N 1 1 185.227 -1.318 10 0 AAAEMO C[N@@H+](CCC(N)=O)C[C@@H](O)CO 1334244520 1170340775 /nfs/dbraw/zinc/34/07/75/1170340775.db2.gz KUHAZOJORFYNLQ-ZCFIWIBFSA-N 1 1 176.216 -1.853 10 0 AAAEMO C[C@H](O)[C@H](C)[NH+]1CC(O)(C(N)=O)C1 1339331984 1170418634 /nfs/dbraw/zinc/41/86/34/1170418634.db2.gz BGEYTCHIQFUDDP-WDSKDSINSA-N 1 1 188.227 -1.712 10 0 AAAEMO C[C@H](O)[C@@H](C)[NH+]1CC(O)(C(N)=O)C1 1339331983 1170418933 /nfs/dbraw/zinc/41/89/33/1170418933.db2.gz BGEYTCHIQFUDDP-RITPCOANSA-N 1 1 188.227 -1.712 10 0 AAAEMO C[C@@H]([C@@H](C)O)[NH+]1CC(O)(C(N)=O)C1 1339331981 1170419325 /nfs/dbraw/zinc/41/93/25/1170419325.db2.gz BGEYTCHIQFUDDP-NTSWFWBYSA-N 1 1 188.227 -1.712 10 0 AAAEMO C[C@@H](O)[C@@H](C)[NH+]1CC(O)(C(N)=O)C1 1339331982 1170419616 /nfs/dbraw/zinc/41/96/16/1170419616.db2.gz BGEYTCHIQFUDDP-PHDIDXHHSA-N 1 1 188.227 -1.712 10 0 AAAEMO OC[C@H](O)C[N@H+]1CC[C@@]2(O)C[C@H]2C1 1341661718 1170440952 /nfs/dbraw/zinc/44/09/52/1170440952.db2.gz WDISKMUBCBBMAL-DJLDLDEBSA-N 1 1 187.239 -1.204 10 0 AAAEMO C[NH2+]C[C@H](O)CNC[C@@H](O)C1CC1 1345942530 1170474320 /nfs/dbraw/zinc/47/43/20/1170474320.db2.gz CJDCMJICYUTQIK-DTWKUNHWSA-N 1 1 188.271 -1.073 10 0 AAAEMO C[NH2+]C[C@@H](O)CNC[C@@H](O)C1CC1 1345942532 1170474479 /nfs/dbraw/zinc/47/44/79/1170474479.db2.gz CJDCMJICYUTQIK-RKDXNWHRSA-N 1 1 188.271 -1.073 10 0 AAAEMO C[NH2+]C[C@@H](O)CNC[C@H](O)C1CC1 1345942529 1170474487 /nfs/dbraw/zinc/47/44/87/1170474487.db2.gz CJDCMJICYUTQIK-BDAKNGLRSA-N 1 1 188.271 -1.073 10 0 AAAEMO C[NH2+]C[C@H](O)CNC[C@H](O)C1CC1 1345942531 1170475067 /nfs/dbraw/zinc/47/50/67/1170475067.db2.gz CJDCMJICYUTQIK-IUCAKERBSA-N 1 1 188.271 -1.073 10 0 AAAEMO [NH3+]CCCNC(=O)C1(O)CNC1 1347146137 1170488810 /nfs/dbraw/zinc/48/88/10/1170488810.db2.gz ZEORFDIYIOFJSP-UHFFFAOYSA-N 1 1 173.216 -2.214 10 0 AAAEMO O=C(NCc1c[nH]nn1)C1(O)C[NH2+]C1 1347147460 1170489432 /nfs/dbraw/zinc/48/94/32/1170489432.db2.gz DZXZFEYZTWPHJZ-UHFFFAOYSA-N 1 1 197.198 -2.245 10 0 AAAEMO [NH3+]CCCN1CC[C@@H](O)[C@@H](O)C1 1348564091 1170503875 /nfs/dbraw/zinc/50/38/75/1170503875.db2.gz VQRHFMXMVOEZAW-SFYZADRCSA-N 1 1 174.244 -1.237 10 0 AAAEMO OC[C@@H](O)C[N@H+]1C[C@H](O)C[C@H]1CO 1351311028 1170526011 /nfs/dbraw/zinc/52/60/11/1170526011.db2.gz CADPQIKDXRERMA-RNJXMRFFSA-N 1 1 191.227 -2.233 10 0 AAAEMO OC[C@@H](O)C[N@H+]1C[C@H](O)C2(CC2)C1 1354637186 1170550304 /nfs/dbraw/zinc/55/03/04/1170550304.db2.gz HNAWDJJYPMPICJ-YUMQZZPRSA-N 1 1 187.239 -1.204 10 0 AAAEMO OC[C@@H](O)C[N@H+]1C[C@@H](O)C2(CC2)C1 1354637183 1170550423 /nfs/dbraw/zinc/55/04/23/1170550423.db2.gz HNAWDJJYPMPICJ-JGVFFNPUSA-N 1 1 187.239 -1.204 10 0 AAAEMO C[N@@H+](C[C@@H](O)CO)C1CC(O)C1 1354611559 1170550963 /nfs/dbraw/zinc/55/09/63/1170550963.db2.gz SEOKFJMAHWLOAI-KAVNDROISA-N 1 1 175.228 -1.205 10 0 AAAEMO C[C@H](O)C[N@@H+]1C[C@H]2C(=O)NC(=O)[C@H]2C1 1460133670 1170577364 /nfs/dbraw/zinc/57/73/64/1170577364.db2.gz FJBWROUOWJCNLE-LYFYHCNISA-N 1 1 198.222 -1.428 10 0 AAAEMO CC[N@@H+](C)CCCNC(=O)C(N)=O 1479793965 1170604546 /nfs/dbraw/zinc/60/45/46/1170604546.db2.gz RLYSVAZLONPUBJ-UHFFFAOYSA-N 1 1 187.243 -1.070 10 0 AAAEMO CC[N@@H+](C)[C@@H](C)CNC(=O)C(N)=O 1505990155 1170608747 /nfs/dbraw/zinc/60/87/47/1170608747.db2.gz BNXCAVUWUZSKIC-LURJTMIESA-N 1 1 187.243 -1.072 10 0 AAAEMO CC[N@@H+](C)[C@H](C)CNC(=O)C(N)=O 1505990156 1170609195 /nfs/dbraw/zinc/60/91/95/1170609195.db2.gz BNXCAVUWUZSKIC-ZCFIWIBFSA-N 1 1 187.243 -1.072 10 0 AAAEMO C[N@@H+](CCNC(=O)C(N)=O)CC1CC1 1567301787 1170668872 /nfs/dbraw/zinc/66/88/72/1170668872.db2.gz IEIJNWCPZOXJLQ-UHFFFAOYSA-N 1 1 199.254 -1.070 10 0 AAAEMO CC(=O)NCC[N@@H+](C)[C@H]1CCNC1=O 1567266466 1170670532 /nfs/dbraw/zinc/67/05/32/1170670532.db2.gz JFWFZZTZGDBQCD-QMMMGPOBSA-N 1 1 199.254 -1.057 10 0 AAAEMO CC(=O)NCC[N@H+](C)[C@H]1CCNC1=O 1567266466 1170670535 /nfs/dbraw/zinc/67/05/35/1170670535.db2.gz JFWFZZTZGDBQCD-QMMMGPOBSA-N 1 1 199.254 -1.057 10 0 AAAEMO CC(=O)NCC[N@@H+](C)[C@@H]1CCNC1=O 1567266465 1170671179 /nfs/dbraw/zinc/67/11/79/1170671179.db2.gz JFWFZZTZGDBQCD-MRVPVSSYSA-N 1 1 199.254 -1.057 10 0 AAAEMO CC(=O)NCC[N@H+](C)[C@@H]1CCNC1=O 1567266465 1170671184 /nfs/dbraw/zinc/67/11/84/1170671184.db2.gz JFWFZZTZGDBQCD-MRVPVSSYSA-N 1 1 199.254 -1.057 10 0 AAAEMO CC[NH+]1CC(NC(=O)CC(N)=O)C1 1567787967 1170673928 /nfs/dbraw/zinc/67/39/28/1170673928.db2.gz DUZZVLKBTWPPNF-UHFFFAOYSA-N 1 1 185.227 -1.318 10 0 AAAEMO O[C@H]1C[N@@H+](CC2=NOCC2)C[C@H]1O 1641952666 1170862732 /nfs/dbraw/zinc/86/27/32/1170862732.db2.gz WPXZIEZCTCKREH-OCAPTIKFSA-N 1 1 186.211 -1.200 10 0 AAAEMO O[C@H]1C[N@H+](CC2=NOCC2)C[C@H]1O 1641952666 1170862724 /nfs/dbraw/zinc/86/27/24/1170862724.db2.gz WPXZIEZCTCKREH-OCAPTIKFSA-N 1 1 186.211 -1.200 10 0 AAAEMO C[C@@H](O)C[N@@H+]1C[C@H]2C(=O)NC(=O)[C@H]2C1 1645755781 1170882374 /nfs/dbraw/zinc/88/23/74/1170882374.db2.gz FJBWROUOWJCNLE-QYNIQEEDSA-N 1 1 198.222 -1.428 10 0 AAAEMO OCC[C@H]1C[N@@H+](CCO)C[C@@H]1CO 1648635743 1170883042 /nfs/dbraw/zinc/88/30/42/1170883042.db2.gz SXZVCMLHOAZARS-DTWKUNHWSA-N 1 1 189.255 -1.099 10 0 AAAEMO OCC[C@@H]1C[N@@H+](CCO)C[C@@H]1CO 1648635745 1170884008 /nfs/dbraw/zinc/88/40/08/1170884008.db2.gz SXZVCMLHOAZARS-RKDXNWHRSA-N 1 1 189.255 -1.099 10 0 AAAEMO OCC[C@H]1C[N@@H+](CCO)C[C@H]1CO 1648635744 1170884469 /nfs/dbraw/zinc/88/44/69/1170884469.db2.gz SXZVCMLHOAZARS-IUCAKERBSA-N 1 1 189.255 -1.099 10 0 AAAEMO OCC[C@@H]1C[N@@H+](CCO)C[C@H]1CO 1648635742 1170887520 /nfs/dbraw/zinc/88/75/20/1170887520.db2.gz SXZVCMLHOAZARS-BDAKNGLRSA-N 1 1 189.255 -1.099 10 0 AAAEMO C[C@H]1[C@@H](O)CC[N@H+]1C[C@@H](O)CO 1653619432 1170909458 /nfs/dbraw/zinc/90/94/58/1170909458.db2.gz TYGGRCBLZRUFFZ-RNJXMRFFSA-N 1 1 175.228 -1.205 10 0 AAAEMO C[C@@H](C(N)=O)[N@H+]1C[C@H]2COC(=O)[C@H]2C1 1659670918 1170941629 /nfs/dbraw/zinc/94/16/29/1170941629.db2.gz BUZXPGVAHVUONL-ACZMJKKPSA-N 1 1 198.222 -1.035 10 0 AAAEMO C[C@H](C(N)=O)[N@H+]1C[C@H]2COC(=O)[C@H]2C1 1659670919 1170941787 /nfs/dbraw/zinc/94/17/87/1170941787.db2.gz BUZXPGVAHVUONL-VQVTYTSYSA-N 1 1 198.222 -1.035 10 0 AAAEMO CC[N@@H+](C)C[C@H](C)NC(=O)C(N)=O 1716038185 1170969419 /nfs/dbraw/zinc/96/94/19/1170969419.db2.gz HXTQHMCYXZEEFR-LURJTMIESA-N 1 1 187.243 -1.072 10 0 AAAEMO CC[N@@H+](C)C[C@@H](C)NC(=O)C(N)=O 1716038186 1170970028 /nfs/dbraw/zinc/97/00/28/1170970028.db2.gz HXTQHMCYXZEEFR-ZCFIWIBFSA-N 1 1 187.243 -1.072 10 0 AAAEMO