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/nfs/dbraw/zinc/23/73/80/169237380.db2.gz JTANJTHMVABUQT-LURJTMIESA-N -1 0 167.168 -0.329 10 0 ABAERM NN[C@H](C(=O)[O-])c1ccco1 58517711 169237398 /nfs/dbraw/zinc/23/73/98/169237398.db2.gz VKRQMRVLYXRMJH-YFKPBYRVSA-N -1 0 156.141 -0.131 10 0 ABAERM NN[C@@H](C(=O)[O-])c1cccnc1 58518168 169237406 /nfs/dbraw/zinc/23/74/06/169237406.db2.gz UFMVNXSYEMQPGD-ZCFIWIBFSA-N -1 0 167.168 -0.329 10 0 ABAERM NN[C@@H](C(=O)[O-])c1ccco1 58517713 169237438 /nfs/dbraw/zinc/23/74/38/169237438.db2.gz VKRQMRVLYXRMJH-RXMQYKEDSA-N -1 0 156.141 -0.131 10 0 ABAERM NN[C@H](C(=O)[O-])c1cccnc1 58518166 169237468 /nfs/dbraw/zinc/23/74/68/169237468.db2.gz UFMVNXSYEMQPGD-LURJTMIESA-N -1 0 167.168 -0.329 10 0 ABAERM NN[C@@H](C(=O)[O-])c1ccncc1 58518173 169237628 /nfs/dbraw/zinc/23/76/28/169237628.db2.gz JTANJTHMVABUQT-ZCFIWIBFSA-N -1 0 167.168 -0.329 10 0 ABAERM NN[C@H](C(=O)[O-])c1ccccn1 58518163 169237788 /nfs/dbraw/zinc/23/77/88/169237788.db2.gz BHMIEPPRDLGJJV-LURJTMIESA-N -1 0 167.168 -0.329 10 0 ABAERM NN[C@@H](C(=O)[O-])c1ccccn1 58518164 169237842 /nfs/dbraw/zinc/23/78/42/169237842.db2.gz BHMIEPPRDLGJJV-ZCFIWIBFSA-N -1 0 167.168 -0.329 10 0 ABAERM NNc1ccc(C(=O)[O-])nn1 39057734 169237905 /nfs/dbraw/zinc/23/79/05/169237905.db2.gz VVQOQJYZQDFDNH-UHFFFAOYSA-N -1 0 154.129 -0.540 10 0 ABAERM NNc1[nH]c(=O)[n-]c(=O)c1Cl 14972676 169237964 /nfs/dbraw/zinc/23/79/64/169237964.db2.gz CEFVVOSTKQAVJQ-UHFFFAOYSA-N -1 0 176.563 -0.998 10 0 in-vivo ABAERM NNc1nc2ncnc-2c(N)[n-]1 16892819 169238221 /nfs/dbraw/zinc/23/82/21/169238221.db2.gz FPPWCSOFKZETFA-UHFFFAOYSA-N -1 0 165.160 -0.779 10 0 in-vitro ABAERM NN=c1[n-]c(=O)[nH]c2[nH]cnc12 39116219 169238460 /nfs/dbraw/zinc/23/84/60/169238460.db2.gz DQPYBDVXNBBRJD-UHFFFAOYSA-N -1 0 166.144 -0.704 10 0 ABAERM NN=c1[n-]c2nc[nH]c(=O)c2s1 73666205 169238464 /nfs/dbraw/zinc/23/84/64/169238464.db2.gz KQNCFWAEOONWER-UHFFFAOYSA-N -1 0 183.196 -0.335 10 0 ABAERM NNc1nc(=O)cc(C(=O)[O-])s1 39083234 169238511 /nfs/dbraw/zinc/23/85/11/169238511.db2.gz KXSOYZSUZWOLNH-UHFFFAOYSA-N -1 0 187.180 -0.513 10 0 ABAERM NN=c1[n-]c(=O)nc(N2CCCC2)[nH]1 75599128 169238558 /nfs/dbraw/zinc/23/85/58/169238558.db2.gz UBAXJSKSNMDHHL-UHFFFAOYSA-N -1 0 196.214 -0.537 10 0 ABAERM NNc1nc2c([nH]1)C[C@@H](C(=O)[O-])CC2 76127216 169238641 /nfs/dbraw/zinc/23/86/41/169238641.db2.gz XONNVIZSIXZFOY-BYPYZUCNSA-N -1 0 196.210 -0.115 10 0 ABAERM NNc1nc2nnc(N)c-2c[n-]1 89222324 169238668 /nfs/dbraw/zinc/23/86/68/169238668.db2.gz QYORQATXSJIVEW-UHFFFAOYSA-N -1 0 165.160 -0.779 10 0 ABAERM NNc1nc2ncnc-2c[n-]1 5117033 169238793 /nfs/dbraw/zinc/23/87/93/169238793.db2.gz HOXPMFBXNMYFSM-UHFFFAOYSA-N -1 0 150.145 -0.362 10 0 ABAERM NNc1[n-]c(N)nc2ncnc1-2 4683321 169238912 /nfs/dbraw/zinc/23/89/12/169238912.db2.gz KNOLGURLPMQDCC-UHFFFAOYSA-N -1 0 165.160 -0.779 10 0 ABAERM NNc1nc2c([nH]1)C[C@H](C(=O)[O-])CC2 76127219 169238925 /nfs/dbraw/zinc/23/89/25/169238925.db2.gz XONNVIZSIXZFOY-SCSAIBSYSA-N -1 0 196.210 -0.115 10 0 ABAERM NNc1ncc2cnnc-2[n-]1 238589153 169239226 /nfs/dbraw/zinc/23/92/26/169239226.db2.gz UVOACOSYZMVYPZ-UHFFFAOYSA-N -1 0 150.145 -0.362 10 0 ABAERM NP(N)(=O)[O-] 267324716 169240479 /nfs/dbraw/zinc/24/04/79/169240479.db2.gz ANCLJVISBRWUTR-UHFFFAOYSA-N -1 0 96.026 -0.996 10 0 in-vitro ABAERM NS(=O)(=O)c1ccc(O)cc1[O-] 39054017 169240767 /nfs/dbraw/zinc/24/07/67/169240767.db2.gz KRKPRSDJPYNGLE-UHFFFAOYSA-N -1 0 189.192 -0.255 10 0 ABAERM NS(=O)(=O)N=c1[n-]ncs1 40981143 169240847 /nfs/dbraw/zinc/24/08/47/169240847.db2.gz TXIIDPYBTNXTDC-UHFFFAOYSA-N -1 0 180.214 -0.847 10 0 in-vivo ABAERM [NH3+][C@@H](C(=O)[O-])[C@@H]1[C@H](C(=O)[O-])C1(F)F 34180222 169241391 /nfs/dbraw/zinc/24/13/91/169241391.db2.gz WAAOLVVQWSHZNT-ZVHKOUPVSA-N -1 0 195.121 -0.636 10 0 ABAERM [NH3+][C@@H](C(=O)[O-])c1cncc(C(=O)[O-])c1 76135477 169241408 /nfs/dbraw/zinc/24/14/08/169241408.db2.gz MGGWQMFSABQEMR-ZCFIWIBFSA-N -1 0 196.162 -0.136 10 0 ABAERM [NH3+][C@@H](C(=O)[O-])[C@H]1[C@@H](C(=O)[O-])C1(F)F 34180223 169241503 /nfs/dbraw/zinc/24/15/03/169241503.db2.gz WAAOLVVQWSHZNT-GJBJXMDJSA-N -1 0 195.121 -0.636 10 0 ABAERM [NH3+][C@@H](/C=C/C[P@@](=O)([O-])O)C(=O)[O-] 26674153 169241541 /nfs/dbraw/zinc/24/15/41/169241541.db2.gz TUMOUMLCWZEIRK-QPHDTYRISA-N -1 0 195.111 -0.868 10 0 ABAERM [NH3+][C@@H](C(=O)[O-])/C(Cl)=C/C(=O)[O-] 13347557 169241755 /nfs/dbraw/zinc/24/17/55/169241755.db2.gz OZYCMBRXDKOFGB-HYLWAGPFSA-N -1 0 179.559 -0.394 10 0 ABAERM [NH3+][C@@H](C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-] 3804392 169241768 /nfs/dbraw/zinc/24/17/68/169241768.db2.gz GZOVEPYOCJWRFC-YVZJFKFKSA-N -1 0 159.141 -0.881 10 0 endogenous,in-man ABAERM [NH3+][C@@H](C(=O)[O-])[C@H]1[C@H](C(=O)[O-])C1(F)F 29568219 169241806 /nfs/dbraw/zinc/24/18/06/169241806.db2.gz WAAOLVVQWSHZNT-ADNNCPOWSA-N -1 0 195.121 -0.636 10 0 ABAERM [NH3+][C@@H](C(=O)[O-])[C@H]1C[C@H]1C(=O)[O-] 26719844 169241815 /nfs/dbraw/zinc/24/18/15/169241815.db2.gz GZOVEPYOCJWRFC-PZGQECOJSA-N -1 0 159.141 -0.881 10 0 ABAERM NS(=O)(=O)c1ccncc1[O-] 40434175 169241853 /nfs/dbraw/zinc/24/18/53/169241853.db2.gz LKWGGDDOIYUZJB-UHFFFAOYSA-N -1 0 174.181 -0.565 10 0 ABAERM N[C@@H](C(=O)[O-])c1c(Cl)cnn1O 40410568 169241944 /nfs/dbraw/zinc/24/19/44/169241944.db2.gz ALAIWCRFCPSHKS-GSVOUGTGSA-N -1 0 191.574 -0.142 10 0 ABAERM [NH3+][C@@H](C(=O)[O-])[C@@H](F)CC(=O)[O-] 34250787 169241963 /nfs/dbraw/zinc/24/19/63/169241963.db2.gz WUDOIEVYRDRGAN-ZAFYKAAXSA-N -1 0 165.120 -0.789 10 0 ABAERM N[C@@H](C(=O)[O-])c1ccnn1O 39057941 169242188 /nfs/dbraw/zinc/24/21/88/169242188.db2.gz IICRPKTXGWIJCY-SCSAIBSYSA-N -1 0 157.129 -0.795 10 0 ABAERM [NH3+][C@@H](/C=C\C[P@@](=O)([O-])O)C(=O)[O-] 13539949 169242191 /nfs/dbraw/zinc/24/21/91/169242191.db2.gz TUMOUMLCWZEIRK-XDSMRRFISA-N -1 0 195.111 -0.868 10 0 ABAERM N[C@@H](C(=O)[O-])C(F)(F)CO 204952996 169242209 /nfs/dbraw/zinc/24/22/09/169242209.db2.gz ZJWOHSLBYHFLLE-REOHCLBHSA-N -1 0 155.100 -0.974 10 0 ABAERM [NH3+][C@@H](C(=O)[O-])[C@H](F)CC(=O)[O-] 13536248 169242311 /nfs/dbraw/zinc/24/23/11/169242311.db2.gz WUDOIEVYRDRGAN-VVJJHMBFSA-N -1 0 165.120 -0.789 10 0 ABAERM [NH3+][C@@H](C(=O)[O-])[C@@H]1[C@@H](C(=O)[O-])C1(F)F 26143659 169242351 /nfs/dbraw/zinc/24/23/51/169242351.db2.gz WAAOLVVQWSHZNT-XZIMBLGRSA-N -1 0 195.121 -0.636 10 0 ABAERM [NH3+][C@@H](C(=O)[O-])c1cc(=O)[n-]s1 33961523 169242476 /nfs/dbraw/zinc/24/24/76/169242476.db2.gz AMHAYEWLPAREES-SCSAIBSYSA-N -1 0 174.181 -0.067 10 0 ABAERM N[C@@H](C(=O)[O-])c1cnon1 82409545 169242621 /nfs/dbraw/zinc/24/26/21/169242621.db2.gz HYZXTKIZSSTAFB-GSVOUGTGSA-N -1 0 143.102 -0.846 10 0 ABAERM N[C@@H](C(=O)[O-])c1ncc2cnccn12 76135601 169242749 /nfs/dbraw/zinc/24/27/49/169242749.db2.gz NTKDAKLALALHQJ-ZCFIWIBFSA-N -1 0 192.178 -0.186 10 0 ABAERM [NH3+][C@@H](CCCC(=O)C(=O)[O-])C(=O)[O-] 1529771 169242790 /nfs/dbraw/zinc/24/27/90/169242790.db2.gz UKCSFKLWNHUBDY-BYPYZUCNSA-N -1 0 189.167 -0.778 10 0 in-vitro ABAERM N[C@@H](C(=O)[O-])c1csnn1 39058099 169242798 /nfs/dbraw/zinc/24/27/98/169242798.db2.gz KRBISRDRRONYDV-GSVOUGTGSA-N -1 0 159.170 -0.378 10 0 ABAERM N[C@@H](C(=O)[O-])c1ncccn1 39057623 169242887 /nfs/dbraw/zinc/24/28/87/169242887.db2.gz MEIJUGSWGZUEOU-SCSAIBSYSA-N -1 0 153.141 -0.439 10 0 ABAERM N[C@@H](C(=O)[O-])c1nnc2sccn12 76135789 169242928 /nfs/dbraw/zinc/24/29/28/169242928.db2.gz WGVPKZBHNYPTES-GSVOUGTGSA-N -1 0 198.207 -0.125 10 0 ABAERM [NH3+][C@@H](C1CC1)P(=O)([O-])[O-] 34539992 169243227 /nfs/dbraw/zinc/24/32/27/169243227.db2.gz ALTFGJCTZDNDRP-SCSAIBSYSA-N -1 0 151.102 -0.141 10 0 ABAERM [NH3+][C@@H](CCC(=O)[S-])C(=O)[O-] 3581223 169243315 /nfs/dbraw/zinc/24/33/15/169243315.db2.gz JKGHGIJRYMJVPN-VKHMYHEASA-N -1 0 163.198 -0.365 10 0 ABAERM [NH3+][C@@H](C/C=C/C(=O)[O-])C(=O)[O-] 3647558 169243454 /nfs/dbraw/zinc/24/34/54/169243454.db2.gz LYOPDUCVDCRVNW-REJIZHKJSA-N -1 0 159.141 -0.571 10 0 ABAERM N[C@@H](CC(=O)[O-])c1nnco1 83339652 169243488 /nfs/dbraw/zinc/24/34/88/169243488.db2.gz BXIFPPOWKVOBFW-VKHMYHEASA-N -1 0 157.129 -0.456 10 0 ABAERM N[C@@H](C(=O)[O-])c1ncsn1 82405574 169243591 /nfs/dbraw/zinc/24/35/91/169243591.db2.gz PGAWLAZCWOXHIT-UWTATZPHSA-N -1 0 159.170 -0.378 10 0 ABAERM [NH3+][C@@H](C/C=C\[P@@](=O)([O-])O)C(=O)[O-] 5826340 169243594 /nfs/dbraw/zinc/24/35/94/169243594.db2.gz QHTABWCNPABQCM-HNHRSYQESA-N -1 0 195.111 -0.520 10 0 ABAERM [NH3+][C@@H](CCc1cc(=O)[n-]o1)C(=O)[O-] 27745626 169244945 /nfs/dbraw/zinc/24/49/45/169244945.db2.gz QFODDWJDYGIFNJ-YFKPBYRVSA-N -1 0 186.167 -0.275 10 0 ABAERM [NH3+][C@@H](CC[P@@](=O)([O-])CO)C(=O)[O-] 13674120 169245100 /nfs/dbraw/zinc/24/51/00/169245100.db2.gz GVXXNOUYPVJCKC-BYPYZUCNSA-N -1 0 197.127 -0.991 10 0 ABAERM N[C@@H](CO)c1nc(C(=O)[O-])co1 76136510 169245844 /nfs/dbraw/zinc/24/58/44/169245844.db2.gz WIGSXWZUCVKNIY-VKHMYHEASA-N -1 0 172.140 -0.635 10 0 ABAERM N[C@@H](F)CC(=O)[O-] 2565731 169247165 /nfs/dbraw/zinc/24/71/65/169247165.db2.gz FTXPZLMYYLMDIR-UWTATZPHSA-N -1 0 107.084 -0.285 10 0 ABAERM [NH3+][C@@H](Cc1cocc1C(=O)[O-])C(=O)[O-] 13347343 169248502 /nfs/dbraw/zinc/24/85/02/169248502.db2.gz XZTCUENJMGJQGJ-LURJTMIESA-N -1 0 199.162 -0.068 10 0 endogenous,in-man ABAERM [NH3+][C@@H](Cc1c[nH]cn1)P(=O)([O-])[O-] 3653016 169248570 /nfs/dbraw/zinc/24/85/70/169248570.db2.gz RBWBYDGLCQQGRQ-RXMQYKEDSA-N -1 0 191.127 -0.585 10 0 ABAERM [NH3+][C@@H](c1c[nH]cn1)P(=O)([O-])[O-] 39133340 169249231 /nfs/dbraw/zinc/24/92/31/169249231.db2.gz FOZQEBYZCJSFBY-SCSAIBSYSA-N -1 0 177.100 -0.455 10 0 ABAERM [NH3+][C@@H]1CC[C@@H](CC(=O)[O-])[C@H]1C(=O)[O-] 38874830 169255240 /nfs/dbraw/zinc/25/52/40/169255240.db2.gz LIRJOFYTAXRYPL-HBPOCXIASA-N -1 0 187.195 -0.101 10 0 ABAERM [NH3+][C@@H]1CC[C@H](CC(=O)[O-])[C@H]1C(=O)[O-] 38874828 169255653 /nfs/dbraw/zinc/25/56/53/169255653.db2.gz LIRJOFYTAXRYPL-WYDQCIBASA-N -1 0 187.195 -0.101 10 0 ABAERM [NH3+][C@@H]1CC[C@@H](CC(=O)[O-])[C@@H]1C(=O)[O-] 39083206 169255928 /nfs/dbraw/zinc/25/59/28/169255928.db2.gz LIRJOFYTAXRYPL-BFHQHQDPSA-N -1 0 187.195 -0.101 10 0 ABAERM [NH3+][C@@H]1CC[C@H](CC(=O)[O-])[C@@H]1C(=O)[O-] 38874840 169256068 /nfs/dbraw/zinc/25/60/68/169256068.db2.gz LIRJOFYTAXRYPL-XAHCXIQSSA-N -1 0 187.195 -0.101 10 0 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-0.686 10 0 ABAERM O=C(Cn1cncn1)[N-]OC1CCC1 1635809551 1170852219 /nfs/dbraw/zinc/85/22/19/1170852219.db2.gz CKVXJYIVGUXTCH-UHFFFAOYSA-N -1 0 196.210 -0.122 10 0 ABAERM CC(C)O[N-]C(=O)C1(C(N)=O)CC1 1637694930 1170854518 /nfs/dbraw/zinc/85/45/18/1170854518.db2.gz QPJOIDIULHNAIS-UHFFFAOYSA-N -1 0 186.211 -0.292 10 0 ABAERM CC(C)(C)O[N-]C(=O)Cn1ncnn1 1638499463 1170855315 /nfs/dbraw/zinc/85/53/15/1170855315.db2.gz IGABBGLPOBWVAY-UHFFFAOYSA-N -1 0 199.214 -0.481 10 0 ABAERM CC(C)O[N-]C(=O)C1(O)COC1 1641542324 1170858328 /nfs/dbraw/zinc/85/83/28/1170858328.db2.gz BLOXTOWFPNTKGI-UHFFFAOYSA-N -1 0 175.184 -0.796 10 0 ABAERM [NH3+]Cc1nc(N2CCCC2)cc(=O)[nH]1 213786736 571673685 /nfs/dbraw/zinc/67/36/85/571673685.db2.gz BQXFYJPSKOIOGO-UHFFFAOYSA-N -1 0 194.238 -0.171 10 0 ABAERM NC(=O)NCc1cnccc1C(=O)[O-] 213822660 571674534 /nfs/dbraw/zinc/67/45/34/571674534.db2.gz PNMREVJKPUHWTK-UHFFFAOYSA-N -1 0 195.178 -0.052 10 0 ABAERM CC(=O)NCc1nccc(C(=O)[O-])n1 213822578 571674602 /nfs/dbraw/zinc/67/46/02/571674602.db2.gz WZVCXDGRPKTSBJ-UHFFFAOYSA-N -1 0 195.178 -0.189 10 0 ABAERM C[C@@H]1CN(C(=O)/C=C/C(=O)[O-])CCO1 21959378 571674949 /nfs/dbraw/zinc/67/49/49/571674949.db2.gz SSHADLJTGHVHCT-TYWZFMJISA-N -1 0 199.206 -0.126 10 0 ABAERM NC(=O)NCc1ccnc(C(=O)[O-])c1 213822920 571675074 /nfs/dbraw/zinc/67/50/74/571675074.db2.gz RTQCEMMMSVGJEZ-UHFFFAOYSA-N -1 0 195.178 -0.052 10 0 ABAERM Nc1nc(C(=O)[O-])c(C2CC2)c(=O)[nH]1 213823005 571675112 /nfs/dbraw/zinc/67/51/12/571675112.db2.gz OGTIPXFOSTUSDR-UHFFFAOYSA-N -1 0 195.178 -0.072 10 0 ABAERM NC(=O)NCc1cccc(C(=O)[O-])n1 213822844 571675788 /nfs/dbraw/zinc/67/57/88/571675788.db2.gz XEOCARBMUMHJPB-UHFFFAOYSA-N -1 0 195.178 -0.052 10 0 ABAERM Nc1nc(=O)[nH]c(C2CC2)c1C(=O)[O-] 213823557 571676528 /nfs/dbraw/zinc/67/65/28/571676528.db2.gz LURQIJHOYWGQOW-UHFFFAOYSA-N -1 0 195.178 -0.072 10 0 ABAERM COCCN(CC(=O)[O-])C1COC1 687715177 571678192 /nfs/dbraw/zinc/67/81/92/571678192.db2.gz IHJQSVIVLGPEKH-UHFFFAOYSA-N -1 0 189.211 -0.582 10 0 ABAERM CC[C@](O)(C(C)=O)C(=O)[O-] 895339 571679308 /nfs/dbraw/zinc/67/93/08/571679308.db2.gz VUQLHQFKACOHNZ-LURJTMIESA-N -1 0 146.142 -0.199 10 0 endogenous,in-man ABAERM Cc1nc(C(=O)N(C)CC(=O)[O-])no1 70601446 571680279 /nfs/dbraw/zinc/68/02/79/571680279.db2.gz KRFGBLKMZWAUKN-UHFFFAOYSA-N -1 0 199.166 -0.465 10 0 ABAERM C[C@@H](C(=O)[O-])[C@H]1CCS1(=O)=O 213927124 571683146 /nfs/dbraw/zinc/68/31/46/571683146.db2.gz CEHKPAPSOPYBBR-RFZPGFLSSA-N -1 0 178.209 -0.106 10 0 ABAERM C[C@H](C(=O)[O-])C1CS(=O)(=O)C1 213926813 571684301 /nfs/dbraw/zinc/68/43/01/571684301.db2.gz UZQKYHXGNYTXMT-BYPYZUCNSA-N -1 0 178.209 -0.248 10 0 ABAERM C[C@H](C(=O)[O-])[C@H]1CCS1(=O)=O 213927069 571684325 /nfs/dbraw/zinc/68/43/25/571684325.db2.gz CEHKPAPSOPYBBR-CRCLSJGQSA-N -1 0 178.209 -0.106 10 0 ABAERM COCCC[S@](=O)CC(=O)[O-] 38000269 571693041 /nfs/dbraw/zinc/69/30/41/571693041.db2.gz QSMMRTDFKRWUQP-LLVKDONJSA-N -1 0 180.225 -0.144 10 0 ABAERM C[C@H](C(=O)[O-])[C@@H]1CCS1(=O)=O 213926953 571684428 /nfs/dbraw/zinc/68/44/28/571684428.db2.gz CEHKPAPSOPYBBR-WHFBIAKZSA-N -1 0 178.209 -0.106 10 0 ABAERM NC(=O)Cn1cccc1CCC(=O)[O-] 213922827 571684640 /nfs/dbraw/zinc/68/46/40/571684640.db2.gz UFSHSFIPWJATGU-UHFFFAOYSA-N -1 0 196.206 -0.009 10 0 ABAERM C[C@@H](C(=O)[O-])[C@@H]1CCS1(=O)=O 213927017 571684686 /nfs/dbraw/zinc/68/46/86/571684686.db2.gz CEHKPAPSOPYBBR-UHNVWZDZSA-N -1 0 178.209 -0.106 10 0 ABAERM CN(C)c1ncc(CC(=O)[O-])c(N)n1 213924471 571684881 /nfs/dbraw/zinc/68/48/81/571684881.db2.gz LJRLJJDKYBCIEY-UHFFFAOYSA-N -1 0 196.210 -0.248 10 0 ABAERM C[C@@H](OCc1nnn(C)n1)C(=O)[O-] 235225507 571686415 /nfs/dbraw/zinc/68/64/15/571686415.db2.gz AMQCDEKPRHIKBO-SCSAIBSYSA-N -1 0 186.171 -0.800 10 0 ABAERM C[C@H](NC(=O)[C@H](C)NCl)C(=O)[O-] 213893614 571687521 /nfs/dbraw/zinc/68/75/21/571687521.db2.gz QOHAGOAWTJVMFN-IMJSIDKUSA-N -1 0 194.618 -0.292 10 0 ABAERM O=C([O-])c1[nH]c(=O)[nH]c(=O)c1C1CC1 213910939 571689463 /nfs/dbraw/zinc/68/94/63/571689463.db2.gz IYBWLOXQZVQWGR-UHFFFAOYSA-N -1 0 196.162 -0.361 10 0 ABAERM NC(=O)NCc1nccc(C(=O)[O-])n1 213911097 571689551 /nfs/dbraw/zinc/68/95/51/571689551.db2.gz ZZHQAXUCGGBQSD-UHFFFAOYSA-N -1 0 196.166 -0.657 10 0 ABAERM NC(=O)NCc1ncc(C(=O)[O-])cn1 213911016 571689689 /nfs/dbraw/zinc/68/96/89/571689689.db2.gz RCHNFKAKCLCPOQ-UHFFFAOYSA-N -1 0 196.166 -0.657 10 0 ABAERM CCNCc1nc(C(=O)[O-])no1 22204056 571689804 /nfs/dbraw/zinc/68/98/04/571689804.db2.gz ICZPMQDKRCCUMZ-UHFFFAOYSA-N -1 0 171.156 -0.123 10 0 ABAERM CC[C@H](O)N1C[C@H](C(=O)[O-])CC1=O 22204112 571690375 /nfs/dbraw/zinc/69/03/75/571690375.db2.gz CGJFOYJCDPNGGT-RITPCOANSA-N -1 0 187.195 -0.352 10 0 ABAERM CC[C@@H](O)N1C[C@@H](C(=O)[O-])CC1=O 22204105 571690688 /nfs/dbraw/zinc/69/06/88/571690688.db2.gz CGJFOYJCDPNGGT-NTSWFWBYSA-N -1 0 187.195 -0.352 10 0 ABAERM COCCC[S@@](=O)CC(=O)[O-] 38000268 571690805 /nfs/dbraw/zinc/69/08/05/571690805.db2.gz QSMMRTDFKRWUQP-NSHDSACASA-N -1 0 180.225 -0.144 10 0 ABAERM CC[C@H](O)N1C[C@@H](C(=O)[O-])CC1=O 22204108 571691041 /nfs/dbraw/zinc/69/10/41/571691041.db2.gz CGJFOYJCDPNGGT-WDSKDSINSA-N -1 0 187.195 -0.352 10 0 ABAERM NCc1nc(C(=O)[O-])no1 22204044 571691109 /nfs/dbraw/zinc/69/11/09/571691109.db2.gz MYEBVUHTQNLEOY-UHFFFAOYSA-N -1 0 143.102 -0.774 10 0 ABAERM O=c1nc2[nH]cc(CO)cc-2c(=O)[n-]1 339427 571691294 /nfs/dbraw/zinc/69/12/94/571691294.db2.gz NQDMIDFFGCUTGL-UHFFFAOYSA-N -1 0 193.162 -0.896 10 0 ABAERM CC[C@@H](O)N1C[C@H](C(=O)[O-])CC1=O 22204111 571692788 /nfs/dbraw/zinc/69/27/88/571692788.db2.gz CGJFOYJCDPNGGT-PHDIDXHHSA-N -1 0 187.195 -0.352 10 0 ABAERM C[C@@H]1C[C@@]1([NH3+])P(=O)([O-])[O-] 138773878 571693255 /nfs/dbraw/zinc/69/32/55/571693255.db2.gz MDNCIZCMXXDZGG-QWWZWVQMSA-N -1 0 151.102 -0.141 10 0 ABAERM [NH3+]/C(=C/C=C\C(=O)[O-])C(=O)[O-] 12494996 571694409 /nfs/dbraw/zinc/69/44/09/571694409.db2.gz ZRHONLCTYUYMIQ-HSFFGMMNSA-N -1 0 157.125 -0.446 10 0 endogenous,in-man ABAERM CCn1nnc([C@H](C)C(=O)[O-])n1 213964398 571694492 /nfs/dbraw/zinc/69/44/92/571694492.db2.gz ZCNDWUXAARINRN-BYPYZUCNSA-N -1 0 170.172 -0.119 10 0 ABAERM CCn1nnc([C@@H](C)C(=O)[O-])n1 213964342 571695815 /nfs/dbraw/zinc/69/58/15/571695815.db2.gz ZCNDWUXAARINRN-SCSAIBSYSA-N -1 0 170.172 -0.119 10 0 ABAERM O=c1cnn([C@H]2CCCO2)c(=O)[n-]1 372298 571695938 /nfs/dbraw/zinc/69/59/38/571695938.db2.gz VUWRKOIFQGCIRL-ZCFIWIBFSA-N -1 0 183.167 -0.759 10 0 ABAERM O=c1cnn([C@@H]2CCCO2)c(=O)[n-]1 372300 571696229 /nfs/dbraw/zinc/69/62/29/571696229.db2.gz VUWRKOIFQGCIRL-LURJTMIESA-N -1 0 183.167 -0.759 10 0 ABAERM O=C([O-])C1CN(CC(=O)N2CCC2)C1 70569679 571697267 /nfs/dbraw/zinc/69/72/67/571697267.db2.gz AYIWKAUDUXRYNV-UHFFFAOYSA-N -1 0 198.222 -0.765 10 0 ABAERM Cc1c[nH]c(=O)c(=O)[nH]1 75521882 571697354 /nfs/dbraw/zinc/69/73/54/571697354.db2.gz KTCHZOIFQXADIA-UHFFFAOYSA-N -1 0 126.115 -0.628 10 0 ABAERM O=C(CN1CC(C(=O)[O-])C1)NC1CC1 70569733 571698344 /nfs/dbraw/zinc/69/83/44/571698344.db2.gz JWLOWNPKLCRNJY-UHFFFAOYSA-N -1 0 198.222 -0.719 10 0 ABAERM CN(C)C(=O)CN1CC(C(=O)[O-])C1 70569583 571699555 /nfs/dbraw/zinc/69/95/55/571699555.db2.gz WAGRZVMPGFVZQB-UHFFFAOYSA-N -1 0 186.211 -0.909 10 0 ABAERM Cc1[nH]c(=O)nc(N)c1CCC(=O)[O-] 214001690 571700385 /nfs/dbraw/zinc/70/03/85/571700385.db2.gz GNDQBVSFDNMITF-UHFFFAOYSA-N -1 0 197.194 -0.322 10 0 ABAERM O=C([O-])C[C@]1(n2ccnn2)CCOC1 214001353 571700285 /nfs/dbraw/zinc/70/02/85/571700285.db2.gz XTXJOKUKLIWFHG-MRVPVSSYSA-N -1 0 197.194 -0.132 10 0 ABAERM O=C([O-])[C@]1(Cn2cncn2)CCOC1 214000949 571700777 /nfs/dbraw/zinc/70/07/77/571700777.db2.gz MSSAASGPJDEAIC-QMMMGPOBSA-N -1 0 197.194 -0.231 10 0 ABAERM Cn1cc(CNC(N)=O)cc1C(=O)[O-] 214000474 571700784 /nfs/dbraw/zinc/70/07/84/571700784.db2.gz WKWUOYCNVPVPAN-UHFFFAOYSA-N -1 0 197.194 -0.108 10 0 ABAERM CCc1[nH]c(=O)nc(N)c1CC(=O)[O-] 214001601 571700871 /nfs/dbraw/zinc/70/08/71/571700871.db2.gz OLRLJPQNUZNPRN-UHFFFAOYSA-N -1 0 197.194 -0.458 10 0 ABAERM Cn1c(CNC(N)=O)ccc1C(=O)[O-] 214000564 571700922 /nfs/dbraw/zinc/70/09/22/571700922.db2.gz DXCSKYPERONUSJ-UHFFFAOYSA-N -1 0 197.194 -0.108 10 0 ABAERM O=C([O-])C[C@]1(n2cncn2)CCOC1 214001223 571700984 /nfs/dbraw/zinc/70/09/84/571700984.db2.gz GZMZKGODPQCIAW-MRVPVSSYSA-N -1 0 197.194 -0.132 10 0 ABAERM O=C([O-])C[C@@]1(n2ccnn2)CCOC1 214001299 571701037 /nfs/dbraw/zinc/70/10/37/571701037.db2.gz XTXJOKUKLIWFHG-QMMMGPOBSA-N -1 0 197.194 -0.132 10 0 ABAERM CNc1ncc(CCC(=O)[O-])c(=O)[nH]1 214001511 571701055 /nfs/dbraw/zinc/70/10/55/571701055.db2.gz PSCFSQORFBRCLT-UHFFFAOYSA-N -1 0 197.194 -0.171 10 0 ABAERM CN(C)c1cc(=O)[nH]c(CC(=O)[O-])n1 214001431 571701211 /nfs/dbraw/zinc/70/12/11/571701211.db2.gz AJVNNQRRKQWSHC-UHFFFAOYSA-N -1 0 197.194 -0.537 10 0 ABAERM O=C([O-])[C@@]1(Cn2ccnn2)CCOC1 214001027 571701259 /nfs/dbraw/zinc/70/12/59/571701259.db2.gz DVQHTUFEPHPHAG-MRVPVSSYSA-N -1 0 197.194 -0.231 10 0 ABAERM Cc1nc(N)c(CCC(=O)[O-])c(=O)[nH]1 214001767 571701558 /nfs/dbraw/zinc/70/15/58/571701558.db2.gz SEMSCXABNLIRSG-UHFFFAOYSA-N -1 0 197.194 -0.322 10 0 ABAERM O=C([O-])[C@@]1(Cn2cncn2)CCOC1 214000895 571701704 /nfs/dbraw/zinc/70/17/04/571701704.db2.gz MSSAASGPJDEAIC-MRVPVSSYSA-N -1 0 197.194 -0.231 10 0 ABAERM O=C([O-])C[C@@]1(n2cncn2)CCOC1 214001168 571701849 /nfs/dbraw/zinc/70/18/49/571701849.db2.gz GZMZKGODPQCIAW-QMMMGPOBSA-N -1 0 197.194 -0.132 10 0 ABAERM O=C([O-])[C@]1(Cn2ccnn2)CCOC1 214001080 571702165 /nfs/dbraw/zinc/70/21/65/571702165.db2.gz DVQHTUFEPHPHAG-QMMMGPOBSA-N -1 0 197.194 -0.231 10 0 ABAERM NOCCCSCC(=O)C(=O)[O-] 725377652 571704064 /nfs/dbraw/zinc/70/40/64/571704064.db2.gz WEJQUVBUGFKPQE-UHFFFAOYSA-N -1 0 193.224 -0.346 10 0 ABAERM CN1C[C@@H](C(=O)[O-])OCCC1=O 214047196 571706003 /nfs/dbraw/zinc/70/60/03/571706003.db2.gz WGOZHJBWJGECQE-YFKPBYRVSA-N -1 0 173.168 -0.682 10 0 ABAERM CN1C[C@H](C(=O)[O-])OCCC1=O 214047146 571706327 /nfs/dbraw/zinc/70/63/27/571706327.db2.gz WGOZHJBWJGECQE-RXMQYKEDSA-N -1 0 173.168 -0.682 10 0 ABAERM CN1C(=O)CCOC[C@@H]1C(=O)[O-] 214047063 571707402 /nfs/dbraw/zinc/70/74/02/571707402.db2.gz GPHZCNOJBMMNHR-RXMQYKEDSA-N -1 0 173.168 -0.682 10 0 ABAERM CN1C(=O)CCOC[C@H]1C(=O)[O-] 214047006 571707588 /nfs/dbraw/zinc/70/75/88/571707588.db2.gz GPHZCNOJBMMNHR-YFKPBYRVSA-N -1 0 173.168 -0.682 10 0 ABAERM C[C@H](CCC(=O)[O-])[NH2+]CC(=O)[O-] 70633242 571710554 /nfs/dbraw/zinc/71/05/54/571710554.db2.gz TVRVYMOJYZHPBG-RXMQYKEDSA-N -1 0 175.184 -0.086 10 0 ABAERM C[C@@H](CCC(=O)[O-])[NH2+]CC(=O)[O-] 70633241 571710647 /nfs/dbraw/zinc/71/06/47/571710647.db2.gz TVRVYMOJYZHPBG-YFKPBYRVSA-N -1 0 175.184 -0.086 10 0 ABAERM COc1nc(=O)[nH]c(C)c1CC(=O)[O-] 214077411 571711275 /nfs/dbraw/zinc/71/12/75/571711275.db2.gz ALPYVJHFRGPRNM-UHFFFAOYSA-N -1 0 198.178 -0.286 10 0 ABAERM C[C@@H](Cn1ccc(C(N)=O)n1)C(=O)[O-] 84844147 571711879 /nfs/dbraw/zinc/71/18/79/571711879.db2.gz SLDVXNRNYUVXDT-YFKPBYRVSA-N -1 0 197.194 -0.297 10 0 ABAERM C[C@H](Cn1ccc(C(N)=O)n1)C(=O)[O-] 84844151 571712925 /nfs/dbraw/zinc/71/29/25/571712925.db2.gz SLDVXNRNYUVXDT-RXMQYKEDSA-N -1 0 197.194 -0.297 10 0 ABAERM O=C1N[C@@H](C(=O)[O-])CN2CCCC[C@@H]12 214094628 571714544 /nfs/dbraw/zinc/71/45/44/571714544.db2.gz VLEWTUJMUYDNQF-RQJHMYQMSA-N -1 0 198.222 -0.576 10 0 ABAERM O=C([O-])[C@@H]1CN2CCCC[C@H]2C(=O)N1 214094691 571714580 /nfs/dbraw/zinc/71/45/80/571714580.db2.gz VLEWTUJMUYDNQF-BQBZGAKWSA-N -1 0 198.222 -0.576 10 0 ABAERM CCOC(=O)[C@H](CCO)C(=O)[O-] 135096383 571716851 /nfs/dbraw/zinc/71/68/51/571716851.db2.gz KLBQTCZOHKZUAB-RXMQYKEDSA-N -1 0 176.168 -0.367 10 0 ABAERM CCOC(=O)[C@@H](CCO)C(=O)[O-] 135096362 571717454 /nfs/dbraw/zinc/71/74/54/571717454.db2.gz KLBQTCZOHKZUAB-YFKPBYRVSA-N -1 0 176.168 -0.367 10 0 ABAERM O=C([O-])CO[N+](=O)[O-] 34766450 571718963 /nfs/dbraw/zinc/71/89/63/571718963.db2.gz VHOVOPOBBVJMEP-UHFFFAOYSA-N -1 0 121.048 -0.721 10 0 ABAERM C[C@H](C(=O)[O-])[C@@H](C)C(=O)NCCO 235283231 571720390 /nfs/dbraw/zinc/72/03/90/571720390.db2.gz XMLAOTRGHPCJFM-RITPCOANSA-N -1 0 189.211 -0.548 10 0 ABAERM CCS(=O)(=O)[N-]C(=O)C(C)(C)N 233806919 571721679 /nfs/dbraw/zinc/72/16/79/571721679.db2.gz HXUGQCRNTZQMQO-UHFFFAOYSA-N -1 0 194.256 -0.810 10 0 ABAERM CCN1C(=O)N(C)C[C@H]1C(=O)[O-] 116736390 571724512 /nfs/dbraw/zinc/72/45/12/571724512.db2.gz RRECBJZQRRHLDF-YFKPBYRVSA-N -1 0 172.184 -0.173 10 0 ABAERM CCN1C(=O)NC[C@@H]1C(=O)[O-] 116734296 571724560 /nfs/dbraw/zinc/72/45/60/571724560.db2.gz ZKKLJSNUPYKDCB-SCSAIBSYSA-N -1 0 158.157 -0.515 10 0 ABAERM CCN1C(=O)NC[C@H]1C(=O)[O-] 116734295 571724626 /nfs/dbraw/zinc/72/46/26/571724626.db2.gz ZKKLJSNUPYKDCB-BYPYZUCNSA-N -1 0 158.157 -0.515 10 0 ABAERM CC[C@](COC)(C(=O)[O-])N(C)C=O 70657125 571725033 /nfs/dbraw/zinc/72/50/33/571725033.db2.gz KHYQFWFIVRKTJP-QMMMGPOBSA-N -1 0 189.211 -0.046 10 0 ABAERM CCN1C(=O)N(C)C[C@@H]1C(=O)[O-] 116736393 571725084 /nfs/dbraw/zinc/72/50/84/571725084.db2.gz RRECBJZQRRHLDF-RXMQYKEDSA-N -1 0 172.184 -0.173 10 0 ABAERM CC[C@](COC)(NC=O)C(=O)[O-] 70657130 571725717 /nfs/dbraw/zinc/72/57/17/571725717.db2.gz BYXGZRXCWFTMLY-SSDOTTSWSA-N -1 0 175.184 -0.388 10 0 ABAERM CC[C@@](COC)(C(=O)[O-])N(C)C=O 70657124 571725810 /nfs/dbraw/zinc/72/58/10/571725810.db2.gz KHYQFWFIVRKTJP-MRVPVSSYSA-N -1 0 189.211 -0.046 10 0 ABAERM CC[C@@](COC)(NC=O)C(=O)[O-] 70657131 571726225 /nfs/dbraw/zinc/72/62/25/571726225.db2.gz BYXGZRXCWFTMLY-ZETCQYMHSA-N -1 0 175.184 -0.388 10 0 ABAERM O=C([O-])COc1cn[nH]c1 168581799 571727011 /nfs/dbraw/zinc/72/70/11/571727011.db2.gz FRRWOZGVWXKGNT-UHFFFAOYSA-N -1 0 142.114 -0.127 10 0 ABAERM C[C@@H]1CS(=O)(=O)C[C@@H]1C(=O)[O-] 214180965 571727103 /nfs/dbraw/zinc/72/71/03/571727103.db2.gz OZXGNPRXWIRLKI-UHNVWZDZSA-N -1 0 178.209 -0.248 10 0 ABAERM C[C@@H]1CS(=O)(=O)C[C@H]1C(=O)[O-] 214181096 571727472 /nfs/dbraw/zinc/72/74/72/571727472.db2.gz OZXGNPRXWIRLKI-RFZPGFLSSA-N -1 0 178.209 -0.248 10 0 ABAERM C[C@H]1CS(=O)(=O)C[C@@H]1C(=O)[O-] 214181029 571727898 /nfs/dbraw/zinc/72/78/98/571727898.db2.gz OZXGNPRXWIRLKI-WHFBIAKZSA-N -1 0 178.209 -0.248 10 0 ABAERM CCONCCCS(=O)(=O)[O-] 140096356 571728045 /nfs/dbraw/zinc/72/80/45/571728045.db2.gz SVKVZKWKGRBIST-UHFFFAOYSA-N -1 0 183.229 -0.195 10 0 ABAERM COCCn1ncc(C(=O)[O-])c1N 214184874 571731267 /nfs/dbraw/zinc/73/12/67/571731267.db2.gz TZCRNIQDTJWEGB-UHFFFAOYSA-N -1 0 185.183 -0.190 10 0 ABAERM CCN(CC(=O)[O-])C(=O)c1cn[nH]n1 70842021 571732058 /nfs/dbraw/zinc/73/20/58/571732058.db2.gz HANQSCXCYMJKKH-UHFFFAOYSA-N -1 0 198.182 -0.649 10 0 ABAERM COCCN1CC[C@H](C(=O)[O-])C1=O 11890566 571733147 /nfs/dbraw/zinc/73/31/47/571733147.db2.gz RSCWHZZSHRYFDG-LURJTMIESA-N -1 0 187.195 -0.434 10 0 ABAERM O=C([O-])c1nsc(=O)o1 140496720 571733746 /nfs/dbraw/zinc/73/37/46/571733746.db2.gz KFMOMJIAFYDRRR-UHFFFAOYSA-N -1 0 147.111 -0.206 10 0 ABAERM COCCN1CC[C@@H](C(=O)[O-])C1=O 11890562 571734483 /nfs/dbraw/zinc/73/44/83/571734483.db2.gz RSCWHZZSHRYFDG-ZCFIWIBFSA-N -1 0 187.195 -0.434 10 0 ABAERM CC1(CS(=O)(=O)[O-])COC1 168690844 571734981 /nfs/dbraw/zinc/73/49/81/571734981.db2.gz NDKNDRNALULMFJ-UHFFFAOYSA-N -1 0 166.198 -0.089 10 0 ABAERM O=C([O-])/C=C/C(=O)NC[C@H](O)C1CC1 70883724 571736036 /nfs/dbraw/zinc/73/60/36/571736036.db2.gz AEKNHMOFVSKBKP-SDLBARTOSA-N -1 0 199.206 -0.486 10 0 ABAERM O=C([O-])/C=C/C(=O)NC[C@@H](O)C1CC1 70883723 571737063 /nfs/dbraw/zinc/73/70/63/571737063.db2.gz AEKNHMOFVSKBKP-KGGZQZJCSA-N -1 0 199.206 -0.486 10 0 ABAERM [NH3+][C@H](C(=O)[O-])[C@@H]1C[C@@H]1CC(=O)[O-] 13347797 571740665 /nfs/dbraw/zinc/74/06/65/571740665.db2.gz PXWSGYVEFNXSLI-KODRXGBYSA-N -1 0 173.168 -0.491 10 0 ABAERM Cn1nccc1CNC(=O)CC(=O)[O-] 70906396 571740752 /nfs/dbraw/zinc/74/07/52/571740752.db2.gz WWVVROFPAWEZRM-UHFFFAOYSA-N -1 0 197.194 -0.489 10 0 ABAERM [NH3+][C@@H](/C=C/CCC(=O)[O-])C(=O)[O-] 13352315 571740780 /nfs/dbraw/zinc/74/07/80/571740780.db2.gz RSELGJIRXXSQRO-JRIXXDKMSA-N -1 0 173.168 -0.181 10 0 ABAERM [NH3+][C@H](C(=O)[O-])[C@H]1C[C@H]1CC(=O)[O-] 13347809 571741072 /nfs/dbraw/zinc/74/10/72/571741072.db2.gz PXWSGYVEFNXSLI-FKZODXBYSA-N -1 0 173.168 -0.491 10 0 ABAERM CO[C@H](C)[C@@H](NC(C)=O)C(=O)[O-] 13352778 571741120 /nfs/dbraw/zinc/74/11/20/571741120.db2.gz ZRPVNPSZNYLSOE-INEUFUBQSA-N -1 0 175.184 -0.389 10 0 ABAERM [NH3+][C@H](Cc1cocc1C(=O)[O-])C(=O)[O-] 13347347 571741600 /nfs/dbraw/zinc/74/16/00/571741600.db2.gz XZTCUENJMGJQGJ-ZCFIWIBFSA-N -1 0 199.162 -0.068 10 0 endogenous,in-man ABAERM [NH3+][C@@H](C[C@@H](O)CCC(=O)[O-])C(=O)[O-] 13353042 571741664 /nfs/dbraw/zinc/74/16/64/571741664.db2.gz YLKFCAHJVSLNKP-WHFBIAKZSA-N -1 0 191.183 -0.986 10 0 ABAERM O=C([O-])[C@@H](O)COC(F)(F)F 687798960 571741820 /nfs/dbraw/zinc/74/18/20/571741820.db2.gz VHVCOUGLHROHTI-REOHCLBHSA-N -1 0 174.074 -0.032 10 0 ABAERM C/C=C(/C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] 13351955 571741823 /nfs/dbraw/zinc/74/18/23/571741823.db2.gz AJGXZBAEOZHOEA-DWFCDSDJSA-N -1 0 173.168 -0.181 10 0 ABAERM [NH3+][C@@H](C[C@H](O)CCC(=O)[O-])C(=O)[O-] 13353046 571741827 /nfs/dbraw/zinc/74/18/27/571741827.db2.gz YLKFCAHJVSLNKP-UHNVWZDZSA-N -1 0 191.183 -0.986 10 0 ABAERM NC(=O)CCn1ccc(C(=O)[O-])n1 70707521 571741854 /nfs/dbraw/zinc/74/18/54/571741854.db2.gz WMXRBBRKVBSJEA-UHFFFAOYSA-N -1 0 183.167 -0.543 10 0 ABAERM 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-0.369 10 0 ABAERM CC[S@@](N)(=O)=NC/C=C/C(=O)[O-] 404567830 572531514 /nfs/dbraw/zinc/53/15/14/572531514.db2.gz CQNAFGROLAMKLL-PCAWENJQSA-N -1 0 192.240 -0.011 10 0 ABAERM O=C([O-])[C@@H]1CN2CCCC[C@@H]2C(=O)N1 250881301 572531619 /nfs/dbraw/zinc/53/16/19/572531619.db2.gz VLEWTUJMUYDNQF-NKWVEPMBSA-N -1 0 198.222 -0.576 10 0 ABAERM O=C([O-])[C@H]1CN2CCCC[C@@H]2C(=O)N1 250881304 572531681 /nfs/dbraw/zinc/53/16/81/572531681.db2.gz VLEWTUJMUYDNQF-RNFRBKRXSA-N -1 0 198.222 -0.576 10 0 ABAERM O=C([O-])c1cnnc(-c2cn[nH]n2)c1 74273737 572532408 /nfs/dbraw/zinc/53/24/08/572532408.db2.gz FLTUSLZMZWZCJP-UHFFFAOYSA-N -1 0 191.150 -0.040 10 0 ABAERM CC[C@H](NNC[C@@H](C)O)C(=O)[O-] 238293015 572532563 /nfs/dbraw/zinc/53/25/63/572532563.db2.gz KBIGMONZWJRLAU-RITPCOANSA-N -1 0 176.216 -0.675 10 0 ABAERM CCOC(=O)COC(=O)NC(N)=O 238290929 572533180 /nfs/dbraw/zinc/53/31/80/572533180.db2.gz HAYNKURFRLBRBJ-UHFFFAOYSA-N -1 0 190.155 -0.646 10 0 ABAERM CCO[C@H](O)C(=O)CC(=O)[O-] 238291124 572533233 /nfs/dbraw/zinc/53/32/33/572533233.db2.gz JTJMBLVAMMTQEZ-LURJTMIESA-N -1 0 162.141 -0.615 10 0 ABAERM CC[C@H](NNC[C@H](C)O)C(=O)[O-] 238293026 572533411 /nfs/dbraw/zinc/53/34/11/572533411.db2.gz KBIGMONZWJRLAU-WDSKDSINSA-N -1 0 176.216 -0.675 10 0 ABAERM CC[C@H](NNCCCO)C(=O)[O-] 238292999 572533689 /nfs/dbraw/zinc/53/36/89/572533689.db2.gz BBIZVLOZLMOWJS-LURJTMIESA-N -1 0 176.216 -0.674 10 0 ABAERM O=C([O-])c1ncc(-c2cc[nH]n2)nn1 74273734 572533723 /nfs/dbraw/zinc/53/37/23/572533723.db2.gz CPQXSMTYJMJXIH-UHFFFAOYSA-N -1 0 191.150 -0.040 10 0 ABAERM O=C([O-])c1nc(-c2cncnn2)c[nH]1 74273733 572533900 /nfs/dbraw/zinc/53/39/00/572533900.db2.gz IAVXAOLPCAMMNG-UHFFFAOYSA-N -1 0 191.150 -0.040 10 0 ABAERM O=C([O-])c1cc(-c2cncnn2)[nH]n1 74273730 572534548 /nfs/dbraw/zinc/53/45/48/572534548.db2.gz KWFBHGAKEXZBKI-UHFFFAOYSA-N -1 0 191.150 -0.040 10 0 ABAERM CC[C@H](C)[C@@H](NC(=O)C=O)C(=O)[O-] 238296339 572535049 /nfs/dbraw/zinc/53/50/49/572535049.db2.gz JBNGFSPSNRJBGY-CAHLUQPWSA-N -1 0 187.195 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572537091 /nfs/dbraw/zinc/53/70/91/572537091.db2.gz MZLVCTYFYADUQM-QMMMGPOBSA-N -1 0 198.222 -0.030 10 0 ABAERM C[C@@H]1OC[C@H](O)[C@H](/C=C\C(=O)[O-])O1 308052982 572537425 /nfs/dbraw/zinc/53/74/25/572537425.db2.gz MSOVOTNQOZPDLH-WCGIIKLRSA-N -1 0 188.179 -0.251 10 0 ABAERM CN(C)C(=O)[C@@H](CC(=O)[O-])[NH+](C)C 238295604 572538216 /nfs/dbraw/zinc/53/82/16/572538216.db2.gz RUNYXFNKPGNIJH-ZCFIWIBFSA-N -1 0 188.227 -0.521 10 0 ABAERM CCOC(=O)c1n[nH]c(C)c1C(N)=O 238296986 572538750 /nfs/dbraw/zinc/53/87/50/572538750.db2.gz GUIJHKOZYPWMLS-UHFFFAOYSA-N -1 0 197.194 -0.006 10 0 ABAERM CCOC(=O)c1[nH]c(=O)[nH]c1CO 238295252 572539387 /nfs/dbraw/zinc/53/93/87/572539387.db2.gz MCCLWTZMDBFAFJ-UHFFFAOYSA-N -1 0 186.167 -0.628 10 0 ABAERM O=C([O-])/C=C\CNO 307795626 572539519 /nfs/dbraw/zinc/53/95/19/572539519.db2.gz XLFHXDLGXODSFA-UPHRSURJSA-N -1 0 117.104 -0.394 10 0 ABAERM CN(C)C(=O)CCC(=O)C(=O)[O-] 238298151 572540746 /nfs/dbraw/zinc/54/07/46/572540746.db2.gz LFMGUYRLYQPPOD-UHFFFAOYSA-N -1 0 173.168 -0.492 10 0 ABAERM CN1C(=O)[N-]C(=O)[C@@](C)(F)C1=O 196833240 572540989 /nfs/dbraw/zinc/54/09/89/572540989.db2.gz CQWBLGVCYIXYIV-ZCFIWIBFSA-N -1 0 174.131 -0.577 10 0 ABAERM CC[C@]1(F)C(=O)[N-]C(=O)N(C)C1=O 196833260 572542592 /nfs/dbraw/zinc/54/25/92/572542592.db2.gz QXNDMQJLXOMPJF-ZETCQYMHSA-N -1 0 188.158 -0.187 10 0 ABAERM CCCC1(O)CN(CC(=O)[O-])C1 84364061 572542779 /nfs/dbraw/zinc/54/27/79/572542779.db2.gz XXQLZVARBOPMJR-UHFFFAOYSA-N -1 0 173.212 -0.082 10 0 ABAERM CC[C@@]1(F)C(=O)[N-]C(=O)N(C)C1=O 196833277 572542948 /nfs/dbraw/zinc/54/29/48/572542948.db2.gz QXNDMQJLXOMPJF-SSDOTTSWSA-N -1 0 188.158 -0.187 10 0 ABAERM CN1C(=O)[N-]C(=O)[C@](C)(F)C1=O 196833222 572543301 /nfs/dbraw/zinc/54/33/01/572543301.db2.gz CQWBLGVCYIXYIV-LURJTMIESA-N -1 0 174.131 -0.577 10 0 ABAERM O=C([O-])CONC(=O)c1cnc[nH]1 84377398 572543762 /nfs/dbraw/zinc/54/37/62/572543762.db2.gz HLXDWBGGTPCESF-UHFFFAOYSA-N -1 0 185.139 -0.844 10 0 ABAERM O=C([O-])C1(c2ncns2)COC1 74280695 572544267 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/nfs/dbraw/zinc/54/69/38/572546938.db2.gz KUNXKKUTTADBTR-UHFFFAOYSA-N -1 0 186.192 -0.109 10 0 ABAERM CC[C@H](O)[NH2+][C@@H](CC(=O)[O-])C(=O)[O-] 238309455 572547304 /nfs/dbraw/zinc/54/73/04/572547304.db2.gz XWHGXPCYKWPDBT-WHFBIAKZSA-N -1 0 191.183 -0.768 10 0 ABAERM CO[C@H](C(=O)[O-])C(=O)N[C@H]1C=CCC1 713281954 572547312 /nfs/dbraw/zinc/54/73/12/572547312.db2.gz STGXMFJWPHONDT-BQBZGAKWSA-N -1 0 199.206 -0.079 10 0 ABAERM CC[C@H](O)[NH2+][C@H](CC(=O)[O-])C(=O)[O-] 238309495 572547445 /nfs/dbraw/zinc/54/74/45/572547445.db2.gz XWHGXPCYKWPDBT-UHNVWZDZSA-N -1 0 191.183 -0.768 10 0 ABAERM CO[C@H](C(=O)[O-])C(=O)N[C@@H]1C=CCC1 713281960 572547492 /nfs/dbraw/zinc/54/74/92/572547492.db2.gz STGXMFJWPHONDT-RQJHMYQMSA-N -1 0 199.206 -0.079 10 0 ABAERM CCn1ncnc1C[C@H](O)C(=O)[O-] 84379267 572547598 /nfs/dbraw/zinc/54/75/98/572547598.db2.gz JBJVEJGNLKCBMA-YFKPBYRVSA-N -1 0 185.183 -0.714 10 0 ABAERM CO[C@@H](C(=O)[O-])C(=O)N[C@H]1C=CCC1 713281956 572547604 /nfs/dbraw/zinc/54/76/04/572547604.db2.gz 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573458959 /nfs/dbraw/zinc/45/89/59/573458959.db2.gz KMGZJSQGGRFOKV-UHFFFAOYSA-N -1 0 144.151 -0.290 10 0 ABAERM C[C@@H]1OC(=O)N[C@@]1(C)C(=O)[O-] 238403309 573459165 /nfs/dbraw/zinc/45/91/65/573459165.db2.gz UHHDEMWYQFWXTK-BBIVZNJYSA-N -1 0 159.141 -0.042 10 0 ABAERM CN1C(=O)C[C@@H](F)[C@H]1C(=O)[O-] 107265941 573459185 /nfs/dbraw/zinc/45/91/85/573459185.db2.gz KFRRAFNYCUKANO-WUJLRWPWSA-N -1 0 161.132 -0.360 10 0 ABAERM C[C@@H](O)CCS(=O)(=O)[O-] 142617281 573459274 /nfs/dbraw/zinc/45/92/74/573459274.db2.gz RTTNOHLFPFFOCA-SCSAIBSYSA-N -1 0 154.187 -0.355 10 0 ABAERM CN1CC[C@H](C(=O)[O-])N1C 211796997 573461542 /nfs/dbraw/zinc/46/15/42/573461542.db2.gz IFLQLTZVYMMBFM-RXMQYKEDSA-N -1 0 144.174 -0.378 10 0 ABAERM N=c1c(O)cccn1S(=O)(=O)[O-] 138698932 573462078 /nfs/dbraw/zinc/46/20/78/573462078.db2.gz ZHEIPENHXODJLV-UHFFFAOYSA-N -1 0 190.180 -0.676 10 0 in-vitro ABAERM COc1cnn(CCO)c1C(=O)[O-] 258383111 573462177 /nfs/dbraw/zinc/46/21/77/573462177.db2.gz HKQGCFNXDUOVQA-UHFFFAOYSA-N -1 0 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