smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1nnn[n-]1)c1cccnc1 6226010 1441519365 /nfs/dbraw/zinc/51/93/65/1441519365.db2.gz BECASXACIZTTQU-UHFFFAOYSA-N -1 0 190.166 -0.153 20 0 ABADRM CN(C#N)C(=O)C1(C(=O)[O-])CC1 1597982279 990050778 /nfs/dbraw/zinc/05/07/78/990050778.db2.gz LGMFGIVIFLZTIU-UHFFFAOYSA-N -1 0 168.152 -0.209 20 0 ABADRM O=C(Nc1nn[n-]n1)C1(O)CCCC1 674765514 1441567973 /nfs/dbraw/zinc/56/79/73/1441567973.db2.gz KDSYENKNMPHFQQ-UHFFFAOYSA-N -1 0 197.198 -0.557 20 0 ABADRM O=C(Nc1nn[n-]n1)[C@H]1CC12CC2 710007755 1441647563 /nfs/dbraw/zinc/64/75/63/1441647563.db2.gz DVCGFJJHOWKNIO-SCSAIBSYSA-N -1 0 179.183 -0.062 20 0 ABADRM CO[C@H](C(=O)Nc1nn[n-]n1)C(C)C 681192240 1441658646 /nfs/dbraw/zinc/65/86/46/1441658646.db2.gz JHDQYLSKBLXAIN-YFKPBYRVSA-N -1 0 199.214 -0.191 20 0 ABADRM CN(C(=O)CC(=O)[O-])c1cn[nH]c1 1598006961 990163069 /nfs/dbraw/zinc/16/30/69/990163069.db2.gz CMQJVDMKWNXTLF-UHFFFAOYSA-N -1 0 183.167 -0.153 20 0 ABADRM CN(C(=O)CC(=O)[O-])c1ccn(C)n1 1598007710 990168756 /nfs/dbraw/zinc/16/87/56/990168756.db2.gz MZVRAAAXGDSCFS-UHFFFAOYSA-N -1 0 197.194 -0.142 20 0 ABADRM CCOC=CC(=O)Nc1nn[n-]n1 847504946 1441722511 /nfs/dbraw/zinc/72/25/11/1441722511.db2.gz JSBAHAZZCPOJOO-ONEGZZNKSA-N -1 0 183.171 -0.312 20 0 ABADRM O=C1CC[C@@H](C(=O)Nc2nn[n-]n2)C1 1118213147 1441755526 /nfs/dbraw/zinc/75/55/26/1441755526.db2.gz DOKYZQWURHAOKD-SCSAIBSYSA-N -1 0 195.182 -0.493 20 0 ABADRM Cn1cc(-c2nn[n-]n2)cc1C(N)=O 822665818 1441826913 /nfs/dbraw/zinc/82/69/13/1441826913.db2.gz ZLGCRHGFCMRWFQ-UHFFFAOYSA-N -1 0 192.182 -0.696 20 0 ABADRM Cc1cnc2c(n1)C(=O)[N-]C2=O 238489647 582460213 /nfs/dbraw/zinc/46/02/13/582460213.db2.gz KHKIDNHBRDOFOB-UHFFFAOYSA-N -1 0 163.136 -0.331 20 0 ABADRM CCC(=O)NC1CN(C(=O)[O-])C1 145982384 582466731 /nfs/dbraw/zinc/46/67/31/582466731.db2.gz KXCIAGINFVHIGX-UHFFFAOYSA-N -1 0 172.184 -0.125 20 0 ABADRM COCC(=O)O[C@@H](C)C(=O)[O-] 221921961 582479789 /nfs/dbraw/zinc/47/97/89/582479789.db2.gz LIBMJWAPVNLXKV-BYPYZUCNSA-N -1 0 162.141 -0.351 20 0 ABADRM CC[C@@H](C(=O)Nc1nnn[n-]1)[NH+](C)C 675799939 1441865653 /nfs/dbraw/zinc/86/56/53/1441865653.db2.gz BUPHKBPKPSFZJW-YFKPBYRVSA-N -1 0 198.230 -0.522 20 0 ABADRM Cc1noc([C@@H](C)NC(=O)C(=O)[O-])n1 307709561 582488681 /nfs/dbraw/zinc/48/86/81/582488681.db2.gz MTXVEDUMFQUTEG-GSVOUGTGSA-N -1 0 199.166 -0.360 20 0 ABADRM Cc1noc([C@H](C)NC(=O)C(=O)[O-])n1 307709562 582488720 /nfs/dbraw/zinc/48/87/20/582488720.db2.gz MTXVEDUMFQUTEG-VKHMYHEASA-N -1 0 199.166 -0.360 20 0 ABADRM O=C([O-])NCC(=O)NCC(F)F 148887672 582489514 /nfs/dbraw/zinc/48/95/14/582489514.db2.gz FWMAXLOKJSFKBF-UHFFFAOYSA-N -1 0 182.126 -0.365 20 0 ABADRM CC[C@H]1C(=O)NCCN1CC(=O)[O-] 82476746 582490809 /nfs/dbraw/zinc/49/08/09/582490809.db2.gz NMFGNBFHEPOHCI-LURJTMIESA-N -1 0 186.211 -0.719 20 0 ABADRM CC[C@@H]1C(=O)NCCN1CC(=O)[O-] 82476745 582490925 /nfs/dbraw/zinc/49/09/25/582490925.db2.gz NMFGNBFHEPOHCI-ZCFIWIBFSA-N -1 0 186.211 -0.719 20 0 ABADRM CN(C(=O)[C@H]1CCCO1)c1nnn[n-]1 892955180 582497749 /nfs/dbraw/zinc/49/77/49/582497749.db2.gz XXAUGZYDDFLEPW-RXMQYKEDSA-N -1 0 197.198 -0.659 20 0 ABADRM C[C@@H]1C[C@H]1C(=O)N(C)c1nnn[n-]1 892955199 582497853 /nfs/dbraw/zinc/49/78/53/582497853.db2.gz YOLDDBNQGAMYLE-RFZPGFLSSA-N -1 0 181.199 -0.182 20 0 ABADRM CN(C(=O)[C@@H]1CCCO1)c1nnn[n-]1 892955181 582498083 /nfs/dbraw/zinc/49/80/83/582498083.db2.gz XXAUGZYDDFLEPW-YFKPBYRVSA-N -1 0 197.198 -0.659 20 0 ABADRM CN(C[C@H]1CCCO1)C(=O)C(=O)[O-] 42467054 582501903 /nfs/dbraw/zinc/50/19/03/582501903.db2.gz JIFACYSTKJLSSJ-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM CCO[N-]C(=O)[C@@H]1CCC(=O)N1 220073673 582506961 /nfs/dbraw/zinc/50/69/61/582506961.db2.gz VPMCOYMRABDVID-YFKPBYRVSA-N -1 0 172.184 -0.667 20 0 ABADRM COC1CN(C(=O)CNC(=O)[O-])C1 737736558 582507491 /nfs/dbraw/zinc/50/74/91/582507491.db2.gz YEYYLJWIGKFHAZ-UHFFFAOYSA-N -1 0 188.183 -0.889 20 0 ABADRM COCCN(C(=O)[O-])[C@@H](C)C(N)=O 737764509 582510920 /nfs/dbraw/zinc/51/09/20/582510920.db2.gz IBGAFNVDYHQFSN-YFKPBYRVSA-N -1 0 190.199 -0.513 20 0 ABADRM COCCN(C(=O)[O-])[C@H](C)C(N)=O 737764507 582511104 /nfs/dbraw/zinc/51/11/04/582511104.db2.gz IBGAFNVDYHQFSN-RXMQYKEDSA-N -1 0 190.199 -0.513 20 0 ABADRM CNC(=O)[C@H](C)CC(=O)[O-] 147285269 582512636 /nfs/dbraw/zinc/51/26/36/582512636.db2.gz ZWSAQMOXRQTXJM-SCSAIBSYSA-N -1 0 145.158 -0.157 20 0 ABADRM CNC(=O)[C@@H](C)CC(=O)[O-] 147285074 582512739 /nfs/dbraw/zinc/51/27/39/582512739.db2.gz ZWSAQMOXRQTXJM-BYPYZUCNSA-N -1 0 145.158 -0.157 20 0 ABADRM CC(=O)C=C([O-])c1cn(C)nn1 306624163 582519466 /nfs/dbraw/zinc/51/94/66/582519466.db2.gz FOXHRPYYSXTHOV-UHFFFAOYSA-N -1 0 167.168 -0.023 20 0 ABADRM Cn1ncc(-c2nc(C(=O)[O-])no2)n1 306693336 582519847 /nfs/dbraw/zinc/51/98/47/582519847.db2.gz SXDPLRIPZSCANK-UHFFFAOYSA-N -1 0 195.138 -0.437 20 0 ABADRM CC[C@@H](C)[C@H](O)C(=O)NCC(=O)[O-] 141158939 582521785 /nfs/dbraw/zinc/52/17/85/582521785.db2.gz KEPXRYFEPIOJLJ-VDTYLAMSSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@H](C)[C@H](O)C(=O)NCC(=O)[O-] 141159118 582521959 /nfs/dbraw/zinc/52/19/59/582521959.db2.gz KEPXRYFEPIOJLJ-FSPLSTOPSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@H](C)[C@@H](O)C(=O)NCC(=O)[O-] 141158747 582522016 /nfs/dbraw/zinc/52/20/16/582522016.db2.gz KEPXRYFEPIOJLJ-CAHLUQPWSA-N -1 0 189.211 -0.406 20 0 ABADRM COC(=O)CN[C@@H](C(=O)[O-])C(C)C 141165194 582522184 /nfs/dbraw/zinc/52/21/84/582522184.db2.gz DDKVQXMARALNJE-SSDOTTSWSA-N -1 0 189.211 -0.142 20 0 ABADRM CC[C@@H](C)[C@@H](O)C(=O)NCC(=O)[O-] 141158579 582522356 /nfs/dbraw/zinc/52/23/56/582522356.db2.gz KEPXRYFEPIOJLJ-IYSWYEEDSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@H]1C[C@@]1(C(N)=O)C(=O)[O-] 231385482 582523626 /nfs/dbraw/zinc/52/36/26/582523626.db2.gz JUQPEUUUSGCPNX-BBIVZNJYSA-N -1 0 143.142 -0.418 20 0 ABADRM Cc1c(CNC(=O)C(=O)[O-])cnn1C 231465570 582523692 /nfs/dbraw/zinc/52/36/92/582523692.db2.gz NOADJPOTRGLTFY-UHFFFAOYSA-N -1 0 197.194 -0.571 20 0 ABADRM CCNC(=O)CCNC(=O)[O-] 142660640 582524836 /nfs/dbraw/zinc/52/48/36/582524836.db2.gz FCEJVKWMIRKNSX-UHFFFAOYSA-N -1 0 160.173 -0.220 20 0 ABADRM C[C@H](OC(=O)C1(O)CCC1)C(=O)[O-] 737703339 582525107 /nfs/dbraw/zinc/52/51/07/582525107.db2.gz KLVKCWBXGNQVCQ-YFKPBYRVSA-N -1 0 188.179 -0.082 20 0 ABADRM C[C@@H](OC(=O)C1(O)CCC1)C(=O)[O-] 737703338 582525185 /nfs/dbraw/zinc/52/51/85/582525185.db2.gz KLVKCWBXGNQVCQ-RXMQYKEDSA-N -1 0 188.179 -0.082 20 0 ABADRM CO[N-]C(=O)CNc1cncc(C)n1 896195462 582531932 /nfs/dbraw/zinc/53/19/32/582531932.db2.gz KGSJKOICBQMRFL-UHFFFAOYSA-N -1 0 196.210 -0.125 20 0 ABADRM CO[N-]C(=O)CNc1nccc(C)n1 896195619 582531979 /nfs/dbraw/zinc/53/19/79/582531979.db2.gz MZCZGRQWHADNAI-UHFFFAOYSA-N -1 0 196.210 -0.125 20 0 ABADRM CO[N-]C(=O)CNc1ccnc(C)n1 896196083 582532349 /nfs/dbraw/zinc/53/23/49/582532349.db2.gz WAFWBBQJLUEJAS-UHFFFAOYSA-N -1 0 196.210 -0.125 20 0 ABADRM CCC[C@H](O)CCN=c1nn[n-]n1C 896182290 582532564 /nfs/dbraw/zinc/53/25/64/582532564.db2.gz HRSRWVTZILRKHF-ZETCQYMHSA-N -1 0 199.258 -0.405 20 0 ABADRM CO[N-]C(=O)CNc1nccnc1C 896195050 582532790 /nfs/dbraw/zinc/53/27/90/582532790.db2.gz WAOFXPVAFSDCQA-UHFFFAOYSA-N -1 0 196.210 -0.125 20 0 ABADRM CCC(=O)[N-]S(C)(=O)=O 113106295 582533265 /nfs/dbraw/zinc/53/32/65/582533265.db2.gz NTEURBORARLYJB-UHFFFAOYSA-N -1 0 151.187 -0.528 20 0 ABADRM O=C([O-])CCNC(=O)Cc1ccon1 211298705 582535843 /nfs/dbraw/zinc/53/58/43/582535843.db2.gz CPMVRLKBTNUZOI-UHFFFAOYSA-N -1 0 198.178 -0.192 20 0 ABADRM C[C@@H](OC(=O)[C@H](O)C1CC1)C(=O)[O-] 737707348 582537039 /nfs/dbraw/zinc/53/70/39/582537039.db2.gz WKWGSJOABSGZDW-INEUFUBQSA-N -1 0 188.179 -0.226 20 0 ABADRM C[C@H](OC(=O)[C@@H](O)C1CC1)C(=O)[O-] 737707349 582537091 /nfs/dbraw/zinc/53/70/91/582537091.db2.gz WKWGSJOABSGZDW-NJGYIYPDSA-N -1 0 188.179 -0.226 20 0 ABADRM C[C@H](OC(=O)[C@H](O)C1CC1)C(=O)[O-] 737707353 582537103 /nfs/dbraw/zinc/53/71/03/582537103.db2.gz WKWGSJOABSGZDW-UJURSFKZSA-N -1 0 188.179 -0.226 20 0 ABADRM C[C@@H](OC(=O)[C@@H](O)C1CC1)C(=O)[O-] 737707355 582537167 /nfs/dbraw/zinc/53/71/67/582537167.db2.gz WKWGSJOABSGZDW-XINAWCOVSA-N -1 0 188.179 -0.226 20 0 ABADRM O=C([O-])N1CCN2C(=O)OC[C@@H]2C1 148095615 582537442 /nfs/dbraw/zinc/53/74/42/582537442.db2.gz FXUURRILZWMQHD-YFKPBYRVSA-N -1 0 186.167 -0.199 20 0 ABADRM O=C([O-])N1CCN2C(=O)OC[C@H]2C1 148095460 582537718 /nfs/dbraw/zinc/53/77/18/582537718.db2.gz FXUURRILZWMQHD-RXMQYKEDSA-N -1 0 186.167 -0.199 20 0 ABADRM CC(C)(O)CNC(=O)CNC(=O)[O-] 148185861 582538663 /nfs/dbraw/zinc/53/86/63/582538663.db2.gz DGFNMSSEQLRIMP-UHFFFAOYSA-N -1 0 190.199 -0.859 20 0 ABADRM CCN(C)S(=O)(=O)[N-]C(C)=O 145496501 582542078 /nfs/dbraw/zinc/54/20/78/582542078.db2.gz MRRQMANNASQSLZ-UHFFFAOYSA-N -1 0 180.229 -0.681 20 0 ABADRM CC(C)(C)n1[n-]cc(C(N)=O)c1=O 899237101 582559955 /nfs/dbraw/zinc/55/99/55/582559955.db2.gz JJDPAPDCGNOJEE-YFKPBYRVSA-N -1 0 183.211 -0.286 20 0 ABADRM COCCN(CCC(=O)[O-])C(N)=O 899221738 582558893 /nfs/dbraw/zinc/55/88/93/582558893.db2.gz YCZXNEXBVWFXFP-UHFFFAOYSA-N -1 0 190.199 -0.512 20 0 ABADRM CNC(=O)c1c[n-]n(C(C)(C)C)c1=O 899237683 582560042 /nfs/dbraw/zinc/56/00/42/582560042.db2.gz OYSZMCIFPDMQFO-ZCFIWIBFSA-N -1 0 197.238 -0.025 20 0 ABADRM CNC(=O)c1c[n-]n(C(C)(C)C)c1=O 899237682 582560162 /nfs/dbraw/zinc/56/01/62/582560162.db2.gz OYSZMCIFPDMQFO-LURJTMIESA-N -1 0 197.238 -0.025 20 0 ABADRM CC(C)(C)n1[n-]cc(C(N)=O)c1=O 899237099 582560195 /nfs/dbraw/zinc/56/01/95/582560195.db2.gz JJDPAPDCGNOJEE-RXMQYKEDSA-N -1 0 183.211 -0.286 20 0 ABADRM CCNC(=S)NCC(=O)[N-]OC 899575411 582562868 /nfs/dbraw/zinc/56/28/68/582562868.db2.gz MSESGLBCSQYLNW-UHFFFAOYSA-N -1 0 191.256 -0.852 20 0 ABADRM C=CC(=O)N(CC)CC(=O)[N-]OC 900103859 582569537 /nfs/dbraw/zinc/56/95/37/582569537.db2.gz JTVSNQOXKAXGJD-UHFFFAOYSA-N -1 0 186.211 -0.302 20 0 ABADRM COC(=O)[C@H](C)N(C)CC(=O)[O-] 738028517 582570648 /nfs/dbraw/zinc/57/06/48/582570648.db2.gz BSJBKQQMJURVEU-YFKPBYRVSA-N -1 0 175.184 -0.436 20 0 ABADRM COC(=O)[C@@H](C)N(C)CC(=O)[O-] 738028513 582570733 /nfs/dbraw/zinc/57/07/33/582570733.db2.gz BSJBKQQMJURVEU-RXMQYKEDSA-N -1 0 175.184 -0.436 20 0 ABADRM CC(C)(CNC(=O)CCO)C(=O)[O-] 1590708408 990459548 /nfs/dbraw/zinc/45/95/48/990459548.db2.gz ATLCFJGOGXGZDM-UHFFFAOYSA-N -1 0 189.211 -0.404 20 0 ABADRM O=C(Nc1nn[n-]n1)[C@H]1CCCCO1 676441560 1441957522 /nfs/dbraw/zinc/95/75/22/1441957522.db2.gz GPLCVDBGWWWEJI-RXMQYKEDSA-N -1 0 197.198 -0.293 20 0 ABADRM C[C@@H](Nc1cc(=O)n(C)cn1)C(=O)[O-] 900939011 582578336 /nfs/dbraw/zinc/57/83/36/582578336.db2.gz QDBBOAWTCHYBAL-RXMQYKEDSA-N -1 0 197.194 -0.335 20 0 ABADRM Cn1cnc(NCC(=O)[O-])cc1=O 900934813 582578350 /nfs/dbraw/zinc/57/83/50/582578350.db2.gz RGIUTWAHSCROFR-UHFFFAOYSA-N -1 0 183.167 -0.723 20 0 ABADRM Cn1cnc(NCCC(=O)[O-])cc1=O 900935721 582578377 /nfs/dbraw/zinc/57/83/77/582578377.db2.gz UDBZAWKVIXLJIB-UHFFFAOYSA-N -1 0 197.194 -0.333 20 0 ABADRM C[C@H](Nc1cc(=O)n(C)cn1)C(=O)[O-] 900939012 582578544 /nfs/dbraw/zinc/57/85/44/582578544.db2.gz QDBBOAWTCHYBAL-YFKPBYRVSA-N -1 0 197.194 -0.335 20 0 ABADRM CN(CC(=O)[O-])c1cc(=O)n(C)cn1 900941733 582578584 /nfs/dbraw/zinc/57/85/84/582578584.db2.gz TWMVFEUONXXKRE-UHFFFAOYSA-N -1 0 197.194 -0.699 20 0 ABADRM C[C@@H](NC(=O)[C@H]1C[C@@H](O)C1)C(=O)[O-] 901429537 582585636 /nfs/dbraw/zinc/58/56/36/582585636.db2.gz ASFFCQAADAGJIA-PBXRRBTRSA-N -1 0 187.195 -0.653 20 0 ABADRM Cc1nc[nH]c1C(=O)NCC(=O)[O-] 901432217 582585714 /nfs/dbraw/zinc/58/57/14/582585714.db2.gz VDCZJCQUXGHUCF-UHFFFAOYSA-N -1 0 183.167 -0.467 20 0 ABADRM O=C([O-])CNC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 901432600 582585719 /nfs/dbraw/zinc/58/57/19/582585719.db2.gz ZEHNLXSYVBRFQQ-ZQASAOEGSA-N -1 0 197.190 -0.588 20 0 ABADRM O=C([O-])CNC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 901432598 582585763 /nfs/dbraw/zinc/58/57/63/582585763.db2.gz ZEHNLXSYVBRFQQ-FOPMIJGASA-N -1 0 197.190 -0.588 20 0 ABADRM Cc1nc[nH]c1C(=O)NCCC(=O)[O-] 901438822 582585781 /nfs/dbraw/zinc/58/57/81/582585781.db2.gz QDAPRASMWYCHHE-UHFFFAOYSA-N -1 0 197.194 -0.077 20 0 ABADRM CN(CC(=O)[O-])C(=O)[C@H]1C[C@@H](O)C1 901420415 582585821 /nfs/dbraw/zinc/58/58/21/582585821.db2.gz OWFNGSJCOHLJHK-OLQVQODUSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@H](NC(=O)[C@H]1C[C@@H](O)C1)C(=O)[O-] 901429536 582585896 /nfs/dbraw/zinc/58/58/96/582585896.db2.gz ASFFCQAADAGJIA-HCWXCVPCSA-N -1 0 187.195 -0.653 20 0 ABADRM Cc1nc[nH]c1C(=O)N(C)CC(=O)[O-] 901420117 582585901 /nfs/dbraw/zinc/58/59/01/582585901.db2.gz KUQCQBCBMDNUPH-UHFFFAOYSA-N -1 0 197.194 -0.125 20 0 ABADRM Cc1ccnn1CC(=O)NCC(=O)[O-] 901431885 582585928 /nfs/dbraw/zinc/58/59/28/582585928.db2.gz RWWOJQKMGLCOEX-UHFFFAOYSA-N -1 0 197.194 -0.608 20 0 ABADRM O=C([O-])CCNC(=O)[C@H]1C[C@@H](O)C1 901436931 582585938 /nfs/dbraw/zinc/58/59/38/582585938.db2.gz DAUZTMIVMGDTPY-OLQVQODUSA-N -1 0 187.195 -0.652 20 0 ABADRM Cc1cncn1CC(=O)NCC(=O)[O-] 901430713 582585941 /nfs/dbraw/zinc/58/59/41/582585941.db2.gz HCJHCLGQZWJYCN-UHFFFAOYSA-N -1 0 197.194 -0.608 20 0 ABADRM Cc1nc[nH]c1C(=O)N[C@H](C)C(=O)[O-] 901430951 582585944 /nfs/dbraw/zinc/58/59/44/582585944.db2.gz PMCVZQXFFHFWRV-RXMQYKEDSA-N -1 0 197.194 -0.079 20 0 ABADRM Cc1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] 901430952 582585973 /nfs/dbraw/zinc/58/59/73/582585973.db2.gz PMCVZQXFFHFWRV-YFKPBYRVSA-N -1 0 197.194 -0.079 20 0 ABADRM CN(CC(=O)[O-])C(=O)Cc1ncc[nH]1 901418928 582585990 /nfs/dbraw/zinc/58/59/90/582585990.db2.gz GPCOUBQDUBKLLK-UHFFFAOYSA-N -1 0 197.194 -0.505 20 0 ABADRM Cc1[n-][nH]c(=O)c1SC1COC1 901632852 582588708 /nfs/dbraw/zinc/58/87/08/582588708.db2.gz PUVOZXPCLSMXHO-LURJTMIESA-N -1 0 186.236 -0.007 20 0 ABADRM Cc1[n-][nH]c(=O)c1SC1COC1 901632853 582588900 /nfs/dbraw/zinc/58/89/00/582588900.db2.gz PUVOZXPCLSMXHO-ZCFIWIBFSA-N -1 0 186.236 -0.007 20 0 ABADRM CNC(=O)[C@]1(C(=O)[O-])C[C@H]1C 901643106 582590034 /nfs/dbraw/zinc/59/00/34/582590034.db2.gz XWNRLKRUFIHCIW-FBCQKBJTSA-N -1 0 157.169 -0.157 20 0 ABADRM NC(=O)[C@@H]1CO[C@H](CCC(=O)[O-])C1 901641866 582590129 /nfs/dbraw/zinc/59/01/29/582590129.db2.gz OYIMZNLPPRAGQA-NTSWFWBYSA-N -1 0 187.195 -0.258 20 0 ABADRM NC(=O)[C@@H]1CO[C@@H](CCC(=O)[O-])C1 901641869 582590228 /nfs/dbraw/zinc/59/02/28/582590228.db2.gz OYIMZNLPPRAGQA-WDSKDSINSA-N -1 0 187.195 -0.258 20 0 ABADRM NC(=O)[C@H]1CO[C@H](CCC(=O)[O-])C1 901641867 582590381 /nfs/dbraw/zinc/59/03/81/582590381.db2.gz OYIMZNLPPRAGQA-PHDIDXHHSA-N -1 0 187.195 -0.258 20 0 ABADRM NC(=O)[C@H]1CO[C@@H](CCC(=O)[O-])C1 901641868 582590512 /nfs/dbraw/zinc/59/05/12/582590512.db2.gz OYIMZNLPPRAGQA-RITPCOANSA-N -1 0 187.195 -0.258 20 0 ABADRM CO[C@@H](C(=O)[O-])C(=O)N(C)OC 901980854 582592180 /nfs/dbraw/zinc/59/21/80/582592180.db2.gz RWCOZTRACFRRGO-SCSAIBSYSA-N -1 0 177.156 -0.894 20 0 ABADRM CO[C@H](C(=O)[O-])C(=O)N(C)OC 901980850 582592690 /nfs/dbraw/zinc/59/26/90/582592690.db2.gz RWCOZTRACFRRGO-BYPYZUCNSA-N -1 0 177.156 -0.894 20 0 ABADRM FCCn1cnc(-c2nn[n-]n2)n1 737639388 1442000337 /nfs/dbraw/zinc/00/03/37/1442000337.db2.gz QETXVVOBHSCPMN-UHFFFAOYSA-N -1 0 183.150 -0.572 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)N[C@@]12COC[C@@H]1C2 902729712 582612521 /nfs/dbraw/zinc/61/25/21/582612521.db2.gz MBYZDYLYRCXJAN-JHEQGTHGSA-N -1 0 199.206 -0.388 20 0 ABADRM CCS(=O)(=O)NC[C@H](F)C(=O)[O-] 903034668 582621171 /nfs/dbraw/zinc/62/11/71/582621171.db2.gz AEGHYOBMXNLTGE-BYPYZUCNSA-N -1 0 199.203 -0.652 20 0 ABADRM CCS(=O)(=O)[N-]c1n[nH]nc1C 903185431 582622243 /nfs/dbraw/zinc/62/22/43/582622243.db2.gz SXYIEVWJDVQPME-UHFFFAOYSA-N -1 0 190.228 -0.125 20 0 ABADRM COCCOCc1cc(=O)n(C)[n-]1 905017584 582641419 /nfs/dbraw/zinc/64/14/19/582641419.db2.gz JNRCWOLIIVEFGU-UHFFFAOYSA-N -1 0 186.211 -0.133 20 0 ABADRM CO[N-]C(=O)[C@H]1CCCC(=O)N1C 905865992 582652623 /nfs/dbraw/zinc/65/26/23/582652623.db2.gz UTWCBCSDQXYYOB-ZCFIWIBFSA-N -1 0 186.211 -0.325 20 0 ABADRM CCO[N-]C(=O)CC(=O)OC 905768148 582652884 /nfs/dbraw/zinc/65/28/84/582652884.db2.gz SXCAYXMZJSPDQQ-UHFFFAOYSA-N -1 0 161.157 -0.383 20 0 ABADRM CO[N-]C(=O)[C@@H]1CCCC(=O)N1C 905865987 582653113 /nfs/dbraw/zinc/65/31/13/582653113.db2.gz UTWCBCSDQXYYOB-LURJTMIESA-N -1 0 186.211 -0.325 20 0 ABADRM COC(=O)N(CCO)CCC(=O)[O-] 905985125 582653632 /nfs/dbraw/zinc/65/36/32/582653632.db2.gz CYCUYNYIRASMGL-UHFFFAOYSA-N -1 0 191.183 -0.478 20 0 ABADRM COC[C@H](C(=O)[O-])N(C)C(=O)OC 905989292 582653986 /nfs/dbraw/zinc/65/39/86/582653986.db2.gz NTEXLSWIGQCLTD-RXMQYKEDSA-N -1 0 191.183 -0.216 20 0 ABADRM CCOC[C@@H](NC(=O)OC)C(=O)[O-] 905995974 582654361 /nfs/dbraw/zinc/65/43/61/582654361.db2.gz XEFRGHGEOVGKIY-RXMQYKEDSA-N -1 0 191.183 -0.168 20 0 ABADRM COC(=O)NC[C@@H](F)C(=O)[O-] 905992584 582654543 /nfs/dbraw/zinc/65/45/43/582654543.db2.gz ITGNPKIAKWMDHR-GSVOUGTGSA-N -1 0 165.120 -0.235 20 0 ABADRM CN(C)C(=O)NC[C@H](F)C(=O)[O-] 906005411 582654598 /nfs/dbraw/zinc/65/45/98/582654598.db2.gz PURCBWQVNPQWNY-BYPYZUCNSA-N -1 0 178.163 -0.320 20 0 ABADRM CCOC[C@H](NC(=O)OC)C(=O)[O-] 905995977 582654602 /nfs/dbraw/zinc/65/46/02/582654602.db2.gz XEFRGHGEOVGKIY-YFKPBYRVSA-N -1 0 191.183 -0.168 20 0 ABADRM COC(=O)NC[C@H](F)C(=O)[O-] 906003779 582654677 /nfs/dbraw/zinc/65/46/77/582654677.db2.gz ITGNPKIAKWMDHR-VKHMYHEASA-N -1 0 165.120 -0.235 20 0 ABADRM O=CN[C@@H](C(=O)[O-])[C@@H]1CCCO1 149181856 582657471 /nfs/dbraw/zinc/65/74/71/582657471.db2.gz WTXVAVWDBLDEFV-NTSWFWBYSA-N -1 0 173.168 -0.635 20 0 ABADRM O=CN[C@H](C(=O)[O-])[C@H]1CCCO1 149181260 582657514 /nfs/dbraw/zinc/65/75/14/582657514.db2.gz WTXVAVWDBLDEFV-RITPCOANSA-N -1 0 173.168 -0.635 20 0 ABADRM O=CN[C@H](C(=O)[O-])[C@@H]1CCCO1 149181450 582657831 /nfs/dbraw/zinc/65/78/31/582657831.db2.gz WTXVAVWDBLDEFV-WDSKDSINSA-N -1 0 173.168 -0.635 20 0 ABADRM O=CN[C@@H](C(=O)[O-])[C@H]1CCCO1 149181662 582657988 /nfs/dbraw/zinc/65/79/88/582657988.db2.gz WTXVAVWDBLDEFV-PHDIDXHHSA-N -1 0 173.168 -0.635 20 0 ABADRM COCCO[N-]C(=O)CC(=O)OC 906910132 582658431 /nfs/dbraw/zinc/65/84/31/582658431.db2.gz VOKZQIIGAJUJNP-UHFFFAOYSA-N -1 0 191.183 -0.756 20 0 ABADRM COC(=O)CC(=O)[N-]OCC(F)F 907378097 582660166 /nfs/dbraw/zinc/66/01/66/582660166.db2.gz UVNAQVSCPMOABP-UHFFFAOYSA-N -1 0 197.137 -0.138 20 0 ABADRM COC[C@@H](C(=O)[O-])N(C)C(=O)OC 149375722 582660468 /nfs/dbraw/zinc/66/04/68/582660468.db2.gz NTEXLSWIGQCLTD-YFKPBYRVSA-N -1 0 191.183 -0.216 20 0 ABADRM CONC(=O)CCSCC(=O)[O-] 737839223 582666285 /nfs/dbraw/zinc/66/62/85/582666285.db2.gz GHTLUWXYIVSOHG-UHFFFAOYSA-N -1 0 193.224 -0.128 20 0 ABADRM CONC(=O)CCNC(=O)[O-] 737840253 582666320 /nfs/dbraw/zinc/66/63/20/582666320.db2.gz VYRDDCIDDNQRQC-UHFFFAOYSA-N -1 0 162.145 -0.678 20 0 ABADRM C/C=C\C(=O)N1CCOC[C@H]1C(=O)[O-] 214512131 582669607 /nfs/dbraw/zinc/66/96/07/582669607.db2.gz DOPCIVUICUSPPZ-XDVGHUOJSA-N -1 0 199.206 -0.126 20 0 ABADRM CC(=O)COC(=O)[C@H]1C[C@@H]1C(=O)[O-] 736124425 582686003 /nfs/dbraw/zinc/68/60/03/582686003.db2.gz VOCPBRAYYNKBPV-WDSKDSINSA-N -1 0 186.163 -0.161 20 0 ABADRM COCCOC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 737811887 582671768 /nfs/dbraw/zinc/67/17/68/582671768.db2.gz INVGSKPPAPXMNM-NTSWFWBYSA-N -1 0 188.179 -0.103 20 0 ABADRM COCCOC(=O)[C@H]1C[C@@H]1C(=O)[O-] 737811900 582672029 /nfs/dbraw/zinc/67/20/29/582672029.db2.gz INVGSKPPAPXMNM-WDSKDSINSA-N -1 0 188.179 -0.103 20 0 ABADRM COCCOC(=O)[C@H]1C[C@H]1C(=O)[O-] 737811895 582672068 /nfs/dbraw/zinc/67/20/68/582672068.db2.gz INVGSKPPAPXMNM-RITPCOANSA-N -1 0 188.179 -0.103 20 0 ABADRM COCCOC(=O)[C@@H]1C[C@H]1C(=O)[O-] 737811894 582672274 /nfs/dbraw/zinc/67/22/74/582672274.db2.gz INVGSKPPAPXMNM-PHDIDXHHSA-N -1 0 188.179 -0.103 20 0 ABADRM COCCOC(=O)CCNC(=O)[O-] 737812961 582673072 /nfs/dbraw/zinc/67/30/72/582673072.db2.gz QIQUZUPCQRCARO-UHFFFAOYSA-N -1 0 191.183 -0.166 20 0 ABADRM COC[C@H](C)NC(=O)c1cc(=O)[nH][n-]1 731863804 582674579 /nfs/dbraw/zinc/67/45/79/582674579.db2.gz GFSKIMKDHIFWIM-YFKPBYRVSA-N -1 0 199.210 -0.987 20 0 ABADRM CCOCCNC(=O)c1cc(=O)[nH][n-]1 731872078 582674878 /nfs/dbraw/zinc/67/48/78/582674878.db2.gz WFQLLBPFGSUDKW-UHFFFAOYSA-N -1 0 199.210 -0.985 20 0 ABADRM CC(C)CN(C)C(=O)c1cc(=O)[nH][n-]1 731871248 582674970 /nfs/dbraw/zinc/67/49/70/582674970.db2.gz HWFGTTMSIIBNHU-UHFFFAOYSA-N -1 0 197.238 -0.023 20 0 ABADRM COCCCNC(=O)c1cc(=O)[nH][n-]1 731865753 582675009 /nfs/dbraw/zinc/67/50/09/582675009.db2.gz GVGDFYAYKSGMCQ-UHFFFAOYSA-N -1 0 199.210 -0.985 20 0 ABADRM C[C@H]1CCN(C(=O)c2cc(=O)[nH][n-]2)C1 732283502 582675492 /nfs/dbraw/zinc/67/54/92/582675492.db2.gz LKNKINFWQQIJOT-LURJTMIESA-N -1 0 195.222 -0.269 20 0 ABADRM O=C(NCC1CCC1)c1cc(=O)[nH][n-]1 732271733 582675510 /nfs/dbraw/zinc/67/55/10/582675510.db2.gz PZQGWICPFUSERU-UHFFFAOYSA-N -1 0 195.222 -0.221 20 0 ABADRM C[C@@H]1CCN(C(=O)c2cc(=O)[nH][n-]2)C1 732283503 582675577 /nfs/dbraw/zinc/67/55/77/582675577.db2.gz LKNKINFWQQIJOT-ZCFIWIBFSA-N -1 0 195.222 -0.269 20 0 ABADRM CC(=O)Nc1ncn(CC(=O)[O-])n1 736173581 582686109 /nfs/dbraw/zinc/68/61/09/582686109.db2.gz QFJJIDLXHFVBDS-UHFFFAOYSA-N -1 0 184.155 -0.679 20 0 ABADRM CC(=O)COC(=O)CCNC(=O)[O-] 736123212 582686151 /nfs/dbraw/zinc/68/61/51/582686151.db2.gz HAZNGVCVHFGUPO-UHFFFAOYSA-N -1 0 189.167 -0.224 20 0 ABADRM CC(=O)COC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 736124420 582686165 /nfs/dbraw/zinc/68/61/65/582686165.db2.gz VOCPBRAYYNKBPV-NTSWFWBYSA-N -1 0 186.163 -0.161 20 0 ABADRM CC(=O)COC(=O)[C@@H]1C[C@H]1C(=O)[O-] 736124422 582686255 /nfs/dbraw/zinc/68/62/55/582686255.db2.gz VOCPBRAYYNKBPV-PHDIDXHHSA-N -1 0 186.163 -0.161 20 0 ABADRM CC(=O)COC(=O)[C@H]1C[C@H]1C(=O)[O-] 736124423 582686334 /nfs/dbraw/zinc/68/63/34/582686334.db2.gz VOCPBRAYYNKBPV-RITPCOANSA-N -1 0 186.163 -0.161 20 0 ABADRM CC(C)(O)C(=O)OCC(=O)[O-] 736341228 582687063 /nfs/dbraw/zinc/68/70/63/582687063.db2.gz OZXUVTAJTYYFPM-UHFFFAOYSA-N -1 0 162.141 -0.615 20 0 ABADRM C[C@@H](CS(C)(=O)=O)NC(=O)[O-] 736607441 582689072 /nfs/dbraw/zinc/68/90/72/582689072.db2.gz ROLBLKOGUOBSFT-BYPYZUCNSA-N -1 0 181.213 -0.313 20 0 ABADRM CC(C)(NC(=O)[O-])C(=O)OCCO 736336925 582687391 /nfs/dbraw/zinc/68/73/91/582687391.db2.gz LAUYBSKQBVCZSI-UHFFFAOYSA-N -1 0 191.183 -0.432 20 0 ABADRM C[C@H](O)CCNC(=O)CNC(=O)[O-] 736676224 582689114 /nfs/dbraw/zinc/68/91/14/582689114.db2.gz LAPWLVODNAOQRP-YFKPBYRVSA-N -1 0 190.199 -0.859 20 0 ABADRM C[C@@H](O)CCNC(=O)CNC(=O)[O-] 736676217 582689231 /nfs/dbraw/zinc/68/92/31/582689231.db2.gz LAPWLVODNAOQRP-RXMQYKEDSA-N -1 0 190.199 -0.859 20 0 ABADRM C[C@H](CS(C)(=O)=O)NC(=O)[O-] 736607444 582689260 /nfs/dbraw/zinc/68/92/60/582689260.db2.gz ROLBLKOGUOBSFT-SCSAIBSYSA-N -1 0 181.213 -0.313 20 0 ABADRM C[C@H]1CC(=O)NCCN1C(=O)[O-] 736749571 582689792 /nfs/dbraw/zinc/68/97/92/582689792.db2.gz KDVUTTIXBMLARP-YFKPBYRVSA-N -1 0 172.184 -0.125 20 0 ABADRM C[C@@H](OC(=O)C1CC(=O)C1)C(=O)[O-] 820166523 582689804 /nfs/dbraw/zinc/68/98/04/582689804.db2.gz WJLHZTAVMVFDNH-SCSAIBSYSA-N -1 0 186.163 -0.018 20 0 ABADRM C[C@H](OC(=O)C1CC(=O)C1)C(=O)[O-] 820166522 582690157 /nfs/dbraw/zinc/69/01/57/582690157.db2.gz WJLHZTAVMVFDNH-BYPYZUCNSA-N -1 0 186.163 -0.018 20 0 ABADRM C[C@@H]1CC(=O)NCCN1C(=O)[O-] 736749570 582690174 /nfs/dbraw/zinc/69/01/74/582690174.db2.gz KDVUTTIXBMLARP-RXMQYKEDSA-N -1 0 172.184 -0.125 20 0 ABADRM CCCNC(=O)N=c1nn[n-]n1CC 888345406 582690469 /nfs/dbraw/zinc/69/04/69/582690469.db2.gz WNKSYOAMPHBOBS-UHFFFAOYSA-N -1 0 198.230 -0.354 20 0 ABADRM CCn1[n-]nnc1=NC(=O)NC(C)C 888339784 582690504 /nfs/dbraw/zinc/69/05/04/582690504.db2.gz ONRFLAIFBPHLQL-UHFFFAOYSA-N -1 0 198.230 -0.355 20 0 ABADRM CCn1[n-]nnc1=NC(=O)NC1CC1 888345452 582690579 /nfs/dbraw/zinc/69/05/79/582690579.db2.gz XTRDXBJITNLOMG-UHFFFAOYSA-N -1 0 196.214 -0.601 20 0 ABADRM CN(CC(=O)[O-])CC1OCCO1 820568934 582691497 /nfs/dbraw/zinc/69/14/97/582691497.db2.gz HINZVXLPLJHTHS-UHFFFAOYSA-N -1 0 175.184 -0.624 20 0 ABADRM CN(CC(=O)[O-])[C@@H]1CCOC1=O 820569043 582691517 /nfs/dbraw/zinc/69/15/17/582691517.db2.gz JKMWRDKBJTXZQN-RXMQYKEDSA-N -1 0 173.168 -0.682 20 0 ABADRM CN(CC(=O)[O-])[C@H]1CCOC1=O 820569051 582691529 /nfs/dbraw/zinc/69/15/29/582691529.db2.gz JKMWRDKBJTXZQN-YFKPBYRVSA-N -1 0 173.168 -0.682 20 0 ABADRM COCC1(C(=O)NCC(=O)[O-])CC1 820711074 582691662 /nfs/dbraw/zinc/69/16/62/582691662.db2.gz YXJHUPWLSAXGPX-UHFFFAOYSA-N -1 0 187.195 -0.386 20 0 ABADRM O=C1CN(C(=O)[O-])CCCN1 117696089 582693413 /nfs/dbraw/zinc/69/34/13/582693413.db2.gz OQEPYQOCYJUQSR-UHFFFAOYSA-N -1 0 158.157 -0.514 20 0 ABADRM C[C@H]1CN(CCNC(=O)[O-])CCO1 736807974 582693423 /nfs/dbraw/zinc/69/34/23/582693423.db2.gz HPDSXSLUJOPHSZ-ZETCQYMHSA-N -1 0 188.227 -0.025 20 0 ABADRM C[C@@H]1CN(CCNC(=O)[O-])CCO1 736807971 582693478 /nfs/dbraw/zinc/69/34/78/582693478.db2.gz HPDSXSLUJOPHSZ-SSDOTTSWSA-N -1 0 188.227 -0.025 20 0 ABADRM CC(C)(C)C(=O)C(=O)NCC(=O)[O-] 202078105 582693497 /nfs/dbraw/zinc/69/34/97/582693497.db2.gz MDCZIWGGYGHJHX-UHFFFAOYSA-N -1 0 187.195 -0.198 20 0 ABADRM C[C@H]1CN(C(=O)[O-])CCS1(=O)=O 736809426 582693553 /nfs/dbraw/zinc/69/35/53/582693553.db2.gz GEBCPMGEIAIELT-YFKPBYRVSA-N -1 0 193.224 -0.217 20 0 ABADRM C[C@@H]1CN(C(=O)[O-])CCS1(=O)=O 736809422 582693560 /nfs/dbraw/zinc/69/35/60/582693560.db2.gz GEBCPMGEIAIELT-RXMQYKEDSA-N -1 0 193.224 -0.217 20 0 ABADRM C[C@@H]1CS(=O)(=O)CCN1C(=O)[O-] 736824814 582693731 /nfs/dbraw/zinc/69/37/31/582693731.db2.gz FYRKUOVIZUGDHT-RXMQYKEDSA-N -1 0 193.224 -0.217 20 0 ABADRM C[C@H]1CS(=O)(=O)CCN1C(=O)[O-] 736824815 582693745 /nfs/dbraw/zinc/69/37/45/582693745.db2.gz FYRKUOVIZUGDHT-YFKPBYRVSA-N -1 0 193.224 -0.217 20 0 ABADRM C[C@@H]1COCCN1CCNC(=O)[O-] 736820908 582693909 /nfs/dbraw/zinc/69/39/09/582693909.db2.gz HUXZAODLFJAXFH-SSDOTTSWSA-N -1 0 188.227 -0.025 20 0 ABADRM CCC(=O)COC(=O)CNC(=O)[O-] 736834297 582693922 /nfs/dbraw/zinc/69/39/22/582693922.db2.gz HSTKHRJBHLKWSL-UHFFFAOYSA-N -1 0 189.167 -0.224 20 0 ABADRM CCC(=O)Cn1cnc(C(=O)[O-])n1 736834834 582693954 /nfs/dbraw/zinc/69/39/54/582693954.db2.gz JZHNKHRBIGQMAV-UHFFFAOYSA-N -1 0 183.167 -0.045 20 0 ABADRM C[C@H]1COCCN1CCNC(=O)[O-] 736820909 582694162 /nfs/dbraw/zinc/69/41/62/582694162.db2.gz HUXZAODLFJAXFH-ZETCQYMHSA-N -1 0 188.227 -0.025 20 0 ABADRM CCC(=O)Nc1n[nH]c(CC(=O)[O-])n1 736849365 582694211 /nfs/dbraw/zinc/69/42/11/582694211.db2.gz RMSCTKMLZHZDDI-UHFFFAOYSA-N -1 0 198.182 -0.220 20 0 ABADRM CCN(CC(=O)NC)C(=O)[O-] 737067648 582697018 /nfs/dbraw/zinc/69/70/18/582697018.db2.gz JYRSZJZCSQFLDZ-UHFFFAOYSA-N -1 0 160.173 -0.268 20 0 ABADRM COCn1cc(N)c(C(=O)[O-])n1 229712654 582706793 /nfs/dbraw/zinc/70/67/93/582706793.db2.gz JDRLZJKQDAUMSZ-UHFFFAOYSA-N -1 0 171.156 -0.233 20 0 ABADRM CS(=O)(=O)[N-]c1cccnn1 201579273 582707842 /nfs/dbraw/zinc/70/78/42/582707842.db2.gz UOJBGSQEIVGDDZ-UHFFFAOYSA-N -1 0 173.197 -0.152 20 0 ABADRM C[C@H]1C[C@]1(C(N)=O)C(=O)[O-] 231385540 582708211 /nfs/dbraw/zinc/70/82/11/582708211.db2.gz JUQPEUUUSGCPNX-DZSWIPIPSA-N -1 0 143.142 -0.418 20 0 ABADRM CN(CCCC(N)=O)C(=O)[O-] 737438505 582709510 /nfs/dbraw/zinc/70/95/10/582709510.db2.gz SNJRQTMSCDQQOS-UHFFFAOYSA-N -1 0 160.173 -0.138 20 0 ABADRM CN(CCNS(C)(=O)=O)C(=O)[O-] 737444233 582709608 /nfs/dbraw/zinc/70/96/08/582709608.db2.gz WLLOTDKHEOJYKX-UHFFFAOYSA-N -1 0 196.228 -0.855 20 0 ABADRM CN(CCS(C)(=O)=O)C(=O)[O-] 737449204 582709782 /nfs/dbraw/zinc/70/97/82/582709782.db2.gz NVAFIMQYEIRHMF-UHFFFAOYSA-N -1 0 181.213 -0.359 20 0 ABADRM CN(CC(=O)[O-])C(=O)c1cocn1 737402302 582709954 /nfs/dbraw/zinc/70/99/54/582709954.db2.gz IRXMUNJREUCQHY-UHFFFAOYSA-N -1 0 184.151 -0.169 20 0 ABADRM CN(CC(F)F)C(=O)CNC(=O)[O-] 737408344 582710292 /nfs/dbraw/zinc/71/02/92/582710292.db2.gz KPKCZIKDGHBMJI-UHFFFAOYSA-N -1 0 196.153 -0.023 20 0 ABADRM CNC(=O)C(C)(C)NC(=O)[O-] 737535090 582710600 /nfs/dbraw/zinc/71/06/00/582710600.db2.gz KYGLEVDJTBAHRK-UHFFFAOYSA-N -1 0 160.173 -0.221 20 0 ABADRM CN1CCO[C@@H](CNC(=O)[O-])C1 737530390 582710884 /nfs/dbraw/zinc/71/08/84/582710884.db2.gz VOPVLQBRJQIVRG-LURJTMIESA-N -1 0 174.200 -0.415 20 0 ABADRM CNC(=O)CCN(C)C(=O)[O-] 737536119 582710931 /nfs/dbraw/zinc/71/09/31/582710931.db2.gz DTONFHYCXJRAJY-UHFFFAOYSA-N -1 0 160.173 -0.268 20 0 ABADRM CN1CC[C@@H](N(C)C(=O)[O-])C1=O 737515363 582711114 /nfs/dbraw/zinc/71/11/14/582711114.db2.gz SFBYEDJTXWNALM-RXMQYKEDSA-N -1 0 172.184 -0.173 20 0 ABADRM CN1C[C@H](NC(=O)[O-])CCC1=O 737510455 582711258 /nfs/dbraw/zinc/71/12/58/582711258.db2.gz YRTJGYCBXVLGPT-RXMQYKEDSA-N -1 0 172.184 -0.125 20 0 ABADRM CN1CC[C@H](N(C)C(=O)[O-])C1=O 737515364 582711403 /nfs/dbraw/zinc/71/14/03/582711403.db2.gz SFBYEDJTXWNALM-YFKPBYRVSA-N -1 0 172.184 -0.173 20 0 ABADRM CN1CCO[C@H](CNC(=O)[O-])C1 737530395 582711434 /nfs/dbraw/zinc/71/14/34/582711434.db2.gz VOPVLQBRJQIVRG-ZCFIWIBFSA-N -1 0 174.200 -0.415 20 0 ABADRM CNC(=O)CCCNC(=O)[O-] 737536327 582711439 /nfs/dbraw/zinc/71/14/39/582711439.db2.gz KHLRLJOEQQYBBF-UHFFFAOYSA-N -1 0 160.173 -0.220 20 0 ABADRM CN1C[C@@H](NC(=O)[O-])CCC1=O 737510456 582711481 /nfs/dbraw/zinc/71/14/81/582711481.db2.gz YRTJGYCBXVLGPT-YFKPBYRVSA-N -1 0 172.184 -0.125 20 0 ABADRM CN(Cc1cnn(C)c1)C(=O)C(=O)[O-] 42489504 582711916 /nfs/dbraw/zinc/71/19/16/582711916.db2.gz LPXQWXYBLSPTKQ-UHFFFAOYSA-N -1 0 197.194 -0.537 20 0 ABADRM O=C([O-])C(=O)NCCn1cccn1 42543312 582712149 /nfs/dbraw/zinc/71/21/49/582712149.db2.gz HYGJMUFCCILXQN-UHFFFAOYSA-N -1 0 183.167 -0.916 20 0 ABADRM O=C([O-])C(=O)N(CCO)C1CC1 42481989 582712336 /nfs/dbraw/zinc/71/23/36/582712336.db2.gz OJZCYLLBMNPGMF-UHFFFAOYSA-N -1 0 173.168 -0.946 20 0 ABADRM CN(C)C(=O)N[C@H](CF)C(=O)[O-] 1598139679 990599028 /nfs/dbraw/zinc/59/90/28/990599028.db2.gz YYTVXNVAECIQGY-SCSAIBSYSA-N -1 0 178.163 -0.320 20 0 ABADRM CN(C)C(=O)N[C@@H](CF)C(=O)[O-] 1598139678 990599040 /nfs/dbraw/zinc/59/90/40/990599040.db2.gz YYTVXNVAECIQGY-BYPYZUCNSA-N -1 0 178.163 -0.320 20 0 ABADRM CC(C)(CO)ONC(=O)CC(=O)[O-] 1590783888 990601103 /nfs/dbraw/zinc/60/11/03/990601103.db2.gz SORCWPJZTKJUDQ-UHFFFAOYSA-N -1 0 191.183 -0.720 20 0 ABADRM CO[C@H](C)C(=O)OCCNC(=O)[O-] 737736693 582714939 /nfs/dbraw/zinc/71/49/39/582714939.db2.gz DGTZQSLKFXQVIM-RXMQYKEDSA-N -1 0 191.183 -0.168 20 0 ABADRM CO[C@@H](C)C(=O)OCCNC(=O)[O-] 737736697 582714956 /nfs/dbraw/zinc/71/49/56/582714956.db2.gz DGTZQSLKFXQVIM-YFKPBYRVSA-N -1 0 191.183 -0.168 20 0 ABADRM CONC(=O)CCCNC(=O)[O-] 737838771 582715090 /nfs/dbraw/zinc/71/50/90/582715090.db2.gz BICGSWRHTMNREN-UHFFFAOYSA-N -1 0 176.172 -0.288 20 0 ABADRM O=C(OCc1nnn[n-]1)C1=COCC1 738245496 582715898 /nfs/dbraw/zinc/71/58/98/582715898.db2.gz RGKKPUWLNNXXMN-UHFFFAOYSA-N -1 0 196.166 -0.453 20 0 ABADRM Cc1nc(NC(=O)CNC(=O)[O-])n[nH]1 738360122 582716202 /nfs/dbraw/zinc/71/62/02/582716202.db2.gz KFMAZAHTJJXVTJ-UHFFFAOYSA-N -1 0 199.170 -0.681 20 0 ABADRM O=C(NCc1nnn[n-]1)c1cocn1 738128454 582716264 /nfs/dbraw/zinc/71/62/64/582716264.db2.gz CGZTZBCCJQBWIZ-UHFFFAOYSA-N -1 0 194.154 -0.882 20 0 ABADRM O=C(NCCC1CC1)c1cc(=O)[nH][n-]1 743734008 582738302 /nfs/dbraw/zinc/73/83/02/582738302.db2.gz YHNLSRDGFHNGLE-UHFFFAOYSA-N -1 0 195.222 -0.221 20 0 ABADRM CN(C(=O)c1cc(=O)[nH][n-]1)C1CCC1 743718019 582738551 /nfs/dbraw/zinc/73/85/51/582738551.db2.gz JCTSZINHEBTIAP-UHFFFAOYSA-N -1 0 195.222 -0.127 20 0 ABADRM CC(C)CO[N-]C(=O)C1=NNC(=O)C1 750538123 582758612 /nfs/dbraw/zinc/75/86/12/582758612.db2.gz DGVUFFRFLGYHGM-UHFFFAOYSA-N -1 0 199.210 -0.434 20 0 ABADRM CC1CC(NC(=O)c2cc(=O)[nH][n-]2)C1 752816610 582770724 /nfs/dbraw/zinc/77/07/24/582770724.db2.gz KRPWUVZPSNUCOX-UHFFFAOYSA-N -1 0 195.222 -0.223 20 0 ABADRM CC1(CNC(=O)c2cc(=O)[nH][n-]2)CC1 752821056 582771371 /nfs/dbraw/zinc/77/13/71/582771371.db2.gz SAKPHMJNHSJQLH-UHFFFAOYSA-N -1 0 195.222 -0.221 20 0 ABADRM O=C(C=C1CCC1)NCc1nnn[n-]1 755362729 582787203 /nfs/dbraw/zinc/78/72/03/582787203.db2.gz XLDYAZFAKKKMGF-UHFFFAOYSA-N -1 0 193.210 -0.074 20 0 ABADRM C[C@H]1C[C@@H](C(=O)Nc2nn[n-]n2)CO1 682223575 1442176715 /nfs/dbraw/zinc/17/67/15/1442176715.db2.gz GUFWCEHLNYZACY-CRCLSJGQSA-N -1 0 197.198 -0.437 20 0 ABADRM CCN(C(=O)c1cc(=O)[nH][n-]1)C1CC1 763073781 582816868 /nfs/dbraw/zinc/81/68/68/582816868.db2.gz RJAVMQIVDQMGHX-UHFFFAOYSA-N -1 0 195.222 -0.127 20 0 ABADRM C[C@H]1COCCN1Cc1n[nH]c(=O)[n-]1 769164662 582838263 /nfs/dbraw/zinc/83/82/63/582838263.db2.gz UMVSZHDPIMXIES-LURJTMIESA-N -1 0 198.226 -0.269 20 0 ABADRM CO[N-]C(=O)Cn1ccc(C)cc1=O 770826022 582842906 /nfs/dbraw/zinc/84/29/06/582842906.db2.gz ZZOGRTKDXFGFCR-UHFFFAOYSA-N -1 0 196.206 -0.166 20 0 ABADRM NC(=O)CO[N-]C(=O)Cc1ccco1 772940106 582852624 /nfs/dbraw/zinc/85/26/24/582852624.db2.gz MVDKQODOMNUATI-UHFFFAOYSA-N -1 0 198.178 -0.645 20 0 ABADRM CCO[N-]C(=O)[C@@H](O)c1cnn(C)c1 773750197 582855931 /nfs/dbraw/zinc/85/59/31/582855931.db2.gz JXUCWERRAAMPRG-ZETCQYMHSA-N -1 0 199.210 -0.479 20 0 ABADRM CCO[N-]C(=O)[C@H](O)c1cnn(C)c1 773750178 582856040 /nfs/dbraw/zinc/85/60/40/582856040.db2.gz JXUCWERRAAMPRG-SSDOTTSWSA-N -1 0 199.210 -0.479 20 0 ABADRM CO[C@@H]1CCN(Cc2n[nH]c(=O)[n-]2)C1 774646887 582859481 /nfs/dbraw/zinc/85/94/81/582859481.db2.gz PICLSYRTBWRLEW-ZCFIWIBFSA-N -1 0 198.226 -0.269 20 0 ABADRM O=C(c1cc(=O)[nH][n-]1)N1CC=CCC1 779318884 582872742 /nfs/dbraw/zinc/87/27/42/582872742.db2.gz XEGKCXVGAWWLSO-UHFFFAOYSA-N -1 0 193.206 -0.349 20 0 ABADRM Cn1[n-]nnc1=NC(=O)c1ccco1 779466743 582873883 /nfs/dbraw/zinc/87/38/83/582873883.db2.gz VHHAONQTTRDPHU-UHFFFAOYSA-N -1 0 193.166 -0.523 20 0 ABADRM CO[C@H](C)CNC(=O)c1cc(=O)[nH][n-]1 785429225 582893030 /nfs/dbraw/zinc/89/30/30/582893030.db2.gz FHLKWABPFBVYJU-RXMQYKEDSA-N -1 0 199.210 -0.987 20 0 ABADRM CO[N-]C(=O)COCc1ccnn1C 785788662 582894084 /nfs/dbraw/zinc/89/40/84/582894084.db2.gz OGUNTINNYKEZID-UHFFFAOYSA-N -1 0 199.210 -0.386 20 0 ABADRM C[C@@H](C(=O)[N-]OCCO)n1cccn1 787286883 582898988 /nfs/dbraw/zinc/89/89/88/582898988.db2.gz NHAHQHRGTQHKEN-ZETCQYMHSA-N -1 0 199.210 -0.516 20 0 ABADRM O=C([N-]OCCO)c1ccc[nH]c1=O 787299087 582899018 /nfs/dbraw/zinc/89/90/18/582899018.db2.gz FABVMBNEBMTBKJ-UHFFFAOYSA-N -1 0 198.178 -0.559 20 0 ABADRM O=C(NOCCO)c1ncccc1[O-] 787284320 582899466 /nfs/dbraw/zinc/89/94/66/582899466.db2.gz UHDQXHACKNSKNB-UHFFFAOYSA-N -1 0 198.178 -0.559 20 0 ABADRM C[C@H](C(=O)[N-]OCCO)n1cccn1 787286882 582899605 /nfs/dbraw/zinc/89/96/05/582899605.db2.gz NHAHQHRGTQHKEN-SSDOTTSWSA-N -1 0 199.210 -0.516 20 0 ABADRM Cc1cnn(CC(=O)[N-]OCCO)c1 787293804 582899967 /nfs/dbraw/zinc/89/99/67/582899967.db2.gz ONSPLPOHZMIPFV-UHFFFAOYSA-N -1 0 199.210 -0.768 20 0 ABADRM CC1(C)CN(C(=O)c2cc(=O)[nH][n-]2)C1 791039164 582911781 /nfs/dbraw/zinc/91/17/81/582911781.db2.gz OEKFRLUPSLSMFP-UHFFFAOYSA-N -1 0 195.222 -0.269 20 0 ABADRM CC1(C)C[C@@H]1NC(=O)c1cc(=O)[nH][n-]1 839814505 582914052 /nfs/dbraw/zinc/91/40/52/582914052.db2.gz HLTMPPVYWYMALC-LURJTMIESA-N -1 0 195.222 -0.223 20 0 ABADRM CC(C)(O)C(=O)NC[C@H](F)C(=O)[O-] 1590882770 990803995 /nfs/dbraw/zinc/80/39/95/990803995.db2.gz OFROLGWXJYDXEK-BYPYZUCNSA-N -1 0 193.174 -0.704 20 0 ABADRM CC[C@@H]1C[C@H]1NC(=O)c1cc(=O)[nH][n-]1 798123084 582929912 /nfs/dbraw/zinc/92/99/12/582929912.db2.gz IVLQSMXSLAIUTC-PHDIDXHHSA-N -1 0 195.222 -0.223 20 0 ABADRM Cn1nccc1C(=O)Nc1nnn[n-]1 709778126 1442315993 /nfs/dbraw/zinc/31/59/93/1442315993.db2.gz QQKYJLCENPPKTA-UHFFFAOYSA-N -1 0 193.170 -0.815 20 0 ABADRM NC(=O)C1(C(=O)[N-]OC2CCC2)CC1 812791830 582971617 /nfs/dbraw/zinc/97/16/17/582971617.db2.gz ZKCRNAZMLBAHNY-UHFFFAOYSA-N -1 0 198.222 -0.148 20 0 ABADRM O=C(NOC1CCC1)c1n[nH]c(=O)[n-]1 812791347 582971921 /nfs/dbraw/zinc/97/19/21/582971921.db2.gz SQIYFGMJFMYQFO-UHFFFAOYSA-N -1 0 198.182 -0.276 20 0 ABADRM O=C([N-]OCC1CC1)C(=O)NC1CC1 814310706 582976777 /nfs/dbraw/zinc/97/67/77/582976777.db2.gz XYFZQZLMSFXQOL-UHFFFAOYSA-N -1 0 198.222 -0.277 20 0 ABADRM CO[N-]C(=O)[C@@H]1CCCc2n[nH]nc21 816846041 582989867 /nfs/dbraw/zinc/98/98/67/582989867.db2.gz MLPCCDOZMNURHC-RXMQYKEDSA-N -1 0 196.210 -0.098 20 0 ABADRM CO[N-]C(=O)[C@H]1CCCc2n[nH]nc21 816846042 582990291 /nfs/dbraw/zinc/99/02/91/582990291.db2.gz MLPCCDOZMNURHC-YFKPBYRVSA-N -1 0 196.210 -0.098 20 0 ABADRM C[C@@H](O)C(=O)[N-]OCC1CC1 817324759 582993635 /nfs/dbraw/zinc/99/36/35/582993635.db2.gz OFMAJNJXEQXKLK-RXMQYKEDSA-N -1 0 159.185 -0.175 20 0 ABADRM CC(=O)NCC(=O)[N-]OCC1CC1 817324877 582994060 /nfs/dbraw/zinc/99/40/60/582994060.db2.gz RRMBTQKECXJZGW-UHFFFAOYSA-N -1 0 186.211 -0.420 20 0 ABADRM C[C@H](O)C(=O)[N-]OCC1CC1 817324760 582994147 /nfs/dbraw/zinc/99/41/47/582994147.db2.gz OFMAJNJXEQXKLK-YFKPBYRVSA-N -1 0 159.185 -0.175 20 0 ABADRM O=C1CC[C@@H](C(=O)[N-]OCC2CC2)N1 817331343 582994782 /nfs/dbraw/zinc/99/47/82/582994782.db2.gz ZWJOYOYBZILVCK-ZETCQYMHSA-N -1 0 198.222 -0.277 20 0 ABADRM O=C1CC[C@H](C(=O)[N-]OCC2CC2)N1 817325238 582995030 /nfs/dbraw/zinc/99/50/30/582995030.db2.gz ZWJOYOYBZILVCK-SSDOTTSWSA-N -1 0 198.222 -0.277 20 0 ABADRM O=C(CO)[N-]OCC1CC1 817350053 582995203 /nfs/dbraw/zinc/99/52/03/582995203.db2.gz SGSTYBDQVHFGRL-UHFFFAOYSA-N -1 0 145.158 -0.564 20 0 ABADRM O=C(Cn1cnnn1)[N-]OCC1CC1 817368580 582995743 /nfs/dbraw/zinc/99/57/43/582995743.db2.gz WFUODRJILORXQP-UHFFFAOYSA-N -1 0 197.198 -0.869 20 0 ABADRM NC(=O)C1(C(=O)[N-]OCC2CC2)CC1 817368330 582995781 /nfs/dbraw/zinc/99/57/81/582995781.db2.gz SMXPQXDUPXVZAE-UHFFFAOYSA-N -1 0 198.222 -0.290 20 0 ABADRM O=C(Cn1cncn1)[N-]OCC1CC1 817354776 582996045 /nfs/dbraw/zinc/99/60/45/582996045.db2.gz PVNLHYDHWGDOHB-UHFFFAOYSA-N -1 0 196.210 -0.264 20 0 ABADRM O=C1CC(C(=O)[N-]OCC2CC2)=NN1 817368350 582996062 /nfs/dbraw/zinc/99/60/62/582996062.db2.gz SVQBVDVYMFHWQV-UHFFFAOYSA-N -1 0 197.194 -0.680 20 0 ABADRM O=C(CO)[N-]OCCC1CC1 817413165 582996351 /nfs/dbraw/zinc/99/63/51/582996351.db2.gz ONZJOZUVKSSWFB-UHFFFAOYSA-N -1 0 159.185 -0.173 20 0 ABADRM C[C@H](Nc1ccn(CCO)n1)C(=O)[O-] 818060116 583002390 /nfs/dbraw/zinc/00/23/90/583002390.db2.gz WPACDZZIGGVZBJ-LURJTMIESA-N -1 0 199.210 -0.240 20 0 ABADRM C[C@H](CO)NC(=O)NCCC(=O)[O-] 818013578 583002480 /nfs/dbraw/zinc/00/24/80/583002480.db2.gz FNJKBUIPHLFNMQ-RXMQYKEDSA-N -1 0 190.199 -0.859 20 0 ABADRM C[C@@H](Nc1ccn(CCO)n1)C(=O)[O-] 818060117 583002658 /nfs/dbraw/zinc/00/26/58/583002658.db2.gz WPACDZZIGGVZBJ-ZCFIWIBFSA-N -1 0 199.210 -0.240 20 0 ABADRM C[C@@H](CO)NC(=O)NCCC(=O)[O-] 818013583 583002681 /nfs/dbraw/zinc/00/26/81/583002681.db2.gz FNJKBUIPHLFNMQ-YFKPBYRVSA-N -1 0 190.199 -0.859 20 0 ABADRM CCC[C@@](C)(O)C(=O)NCC(=O)[O-] 818157201 583005065 /nfs/dbraw/zinc/00/50/65/583005065.db2.gz UQUMJKWJDMXCFF-MRVPVSSYSA-N -1 0 189.211 -0.262 20 0 ABADRM CCC[C@](C)(O)C(=O)NCC(=O)[O-] 818157209 583005541 /nfs/dbraw/zinc/00/55/41/583005541.db2.gz UQUMJKWJDMXCFF-QMMMGPOBSA-N -1 0 189.211 -0.262 20 0 ABADRM CCONC(=O)NCCC(=O)[O-] 818232620 583005940 /nfs/dbraw/zinc/00/59/40/583005940.db2.gz NDJXJXCCTUWRFO-UHFFFAOYSA-N -1 0 176.172 -0.288 20 0 ABADRM CN(CCC(=O)[O-])[C@@H]1CCOC1=O 818457266 583007065 /nfs/dbraw/zinc/00/70/65/583007065.db2.gz DSUDYJHKLFVRTH-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM CN(CCC(=O)[O-])[C@H]1CCOC1=O 818457265 583007279 /nfs/dbraw/zinc/00/72/79/583007279.db2.gz DSUDYJHKLFVRTH-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM COC[C@](C)(O)C(=O)OCC(=O)[O-] 818530571 583007656 /nfs/dbraw/zinc/00/76/56/583007656.db2.gz NCLOOEUPJXXDNZ-ZETCQYMHSA-N -1 0 192.167 -0.988 20 0 ABADRM CNC(=S)N(C)[C@@H](C)C(=O)[O-] 818495281 583007680 /nfs/dbraw/zinc/00/76/80/583007680.db2.gz ZTMQMQRCVWXHAB-BYPYZUCNSA-N -1 0 176.241 -0.104 20 0 ABADRM COC[C@@](C)(O)C(=O)OCC(=O)[O-] 818530569 583007686 /nfs/dbraw/zinc/00/76/86/583007686.db2.gz NCLOOEUPJXXDNZ-SSDOTTSWSA-N -1 0 192.167 -0.988 20 0 ABADRM CONC(=O)NCCC(=O)[O-] 818552241 583007705 /nfs/dbraw/zinc/00/77/05/583007705.db2.gz HLUBNYKGMOCHNK-UHFFFAOYSA-N -1 0 162.145 -0.678 20 0 ABADRM CONC(=O)NCCCC(=O)[O-] 818552556 583007854 /nfs/dbraw/zinc/00/78/54/583007854.db2.gz WJBAGOVVTPUQOI-UHFFFAOYSA-N -1 0 176.172 -0.288 20 0 ABADRM CNC(=S)N(C)[C@H](C)C(=O)[O-] 818495282 583007887 /nfs/dbraw/zinc/00/78/87/583007887.db2.gz ZTMQMQRCVWXHAB-SCSAIBSYSA-N -1 0 176.241 -0.104 20 0 ABADRM COC(=O)CN1CC[C@@H](C(=O)[O-])C1 818502117 583008193 /nfs/dbraw/zinc/00/81/93/583008193.db2.gz LDNSHBZIFAIOSP-ZCFIWIBFSA-N -1 0 187.195 -0.434 20 0 ABADRM COC(=O)CN1CC[C@H](C(=O)[O-])C1 818502116 583008231 /nfs/dbraw/zinc/00/82/31/583008231.db2.gz LDNSHBZIFAIOSP-LURJTMIESA-N -1 0 187.195 -0.434 20 0 ABADRM COCc1nn(CC(=O)[O-])c(=O)o1 818552251 583008259 /nfs/dbraw/zinc/00/82/59/583008259.db2.gz IZFWFDXJESZOKG-UHFFFAOYSA-N -1 0 188.139 -0.933 20 0 ABADRM Cc1cc(CC(=O)OCC(=O)[O-])[nH]n1 818814208 583008646 /nfs/dbraw/zinc/00/86/46/583008646.db2.gz FNFZHYDZWQKMFI-UHFFFAOYSA-N -1 0 198.178 -0.112 20 0 ABADRM Cc1c(C(=O)OCC(=O)[O-])nnn1C 818772766 583008797 /nfs/dbraw/zinc/00/87/97/583008797.db2.gz RWZZWCHWCMQUEP-UHFFFAOYSA-N -1 0 199.166 -0.635 20 0 ABADRM Cn1ncc(C(=O)OCC(=O)[O-])c1N 819084629 583009889 /nfs/dbraw/zinc/00/98/89/583009889.db2.gz VPKZYAHHIFHHJL-UHFFFAOYSA-N -1 0 199.166 -0.756 20 0 ABADRM Cn1ccnc1C(=O)NCC(=O)[O-] 819078349 583009954 /nfs/dbraw/zinc/00/99/54/583009954.db2.gz NCUQJXHVMCVGHG-UHFFFAOYSA-N -1 0 183.167 -0.766 20 0 ABADRM O=C([O-])COC(=O)[C@H]1CCC(=O)O1 819532658 583012455 /nfs/dbraw/zinc/01/24/55/583012455.db2.gz QXKYSJMZCFQRNF-SCSAIBSYSA-N -1 0 188.135 -0.680 20 0 ABADRM O=C([O-])COC(=O)[C@@H]1CCC(=O)O1 819532655 583012458 /nfs/dbraw/zinc/01/24/58/583012458.db2.gz QXKYSJMZCFQRNF-BYPYZUCNSA-N -1 0 188.135 -0.680 20 0 ABADRM O=C([O-])COC(=O)[C@@H]1CCC[C@@H]1O 819532326 583012465 /nfs/dbraw/zinc/01/24/65/583012465.db2.gz GXCCIMRISVNIHO-RITPCOANSA-N -1 0 188.179 -0.225 20 0 ABADRM O=C([O-])COC(=O)[C@H]1CCC[C@@H]1O 819532327 583012681 /nfs/dbraw/zinc/01/26/81/583012681.db2.gz GXCCIMRISVNIHO-WDSKDSINSA-N -1 0 188.179 -0.225 20 0 ABADRM O=C([O-])COC(=O)[C@H]1CCC[C@H]1O 819532324 583012870 /nfs/dbraw/zinc/01/28/70/583012870.db2.gz GXCCIMRISVNIHO-NTSWFWBYSA-N -1 0 188.179 -0.225 20 0 ABADRM O=C([O-])COC(=O)CC1(CO)CC1 819532402 583012921 /nfs/dbraw/zinc/01/29/21/583012921.db2.gz KHSPSOAXUMMNNT-UHFFFAOYSA-N -1 0 188.179 -0.223 20 0 ABADRM O=C([O-])COC(=O)[C@@H]1CCC[C@H]1O 819532325 583013136 /nfs/dbraw/zinc/01/31/36/583013136.db2.gz GXCCIMRISVNIHO-PHDIDXHHSA-N -1 0 188.179 -0.225 20 0 ABADRM O=C([O-])CNc1nccn2nnnc12 819532240 583013147 /nfs/dbraw/zinc/01/31/47/583013147.db2.gz CGQDSPGUPFVQGW-UHFFFAOYSA-N -1 0 194.154 -0.984 20 0 ABADRM CC(=O)OCc1cn(CC(=O)[O-])nn1 819796933 583014898 /nfs/dbraw/zinc/01/48/98/583014898.db2.gz QIRFXLHAFXTQPG-UHFFFAOYSA-N -1 0 199.166 -0.574 20 0 ABADRM C[C@H](C(=O)[O-])N(C)Cn1cnnc1 819896337 583016146 /nfs/dbraw/zinc/01/61/46/583016146.db2.gz YIPKFDMIVLUISN-ZCFIWIBFSA-N -1 0 184.199 -0.360 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)Cn1cnnc1 819896326 583016507 /nfs/dbraw/zinc/01/65/07/583016507.db2.gz YIPKFDMIVLUISN-LURJTMIESA-N -1 0 184.199 -0.360 20 0 ABADRM CC(C)[C@@H](O)CC(=O)NCC(=O)[O-] 819962870 583017234 /nfs/dbraw/zinc/01/72/34/583017234.db2.gz WFZZPMMVBULUQS-LURJTMIESA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)[C@H](O)CC(=O)NCC(=O)[O-] 819962875 583017308 /nfs/dbraw/zinc/01/73/08/583017308.db2.gz WFZZPMMVBULUQS-ZCFIWIBFSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@H](O)C(=O)NCCCCC(=O)[O-] 820154144 583017655 /nfs/dbraw/zinc/01/76/55/583017655.db2.gz HSEYSALTOCAQBG-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM C[C@@H](O)C(=O)NCCCCC(=O)[O-] 820154145 583018045 /nfs/dbraw/zinc/01/80/45/583018045.db2.gz HSEYSALTOCAQBG-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM C[C@H](NC(=O)C1(C)COC1)C(=O)[O-] 820114366 583018120 /nfs/dbraw/zinc/01/81/20/583018120.db2.gz MPDDLDUCKPXMTO-YFKPBYRVSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@@H](NC(=O)C1(C)COC1)C(=O)[O-] 820114364 583018214 /nfs/dbraw/zinc/01/82/14/583018214.db2.gz MPDDLDUCKPXMTO-RXMQYKEDSA-N -1 0 187.195 -0.388 20 0 ABADRM CC1(C(=O)NCC(=O)[O-])COC1 820205894 583018659 /nfs/dbraw/zinc/01/86/59/583018659.db2.gz GHUQKWTUKCUBHX-UHFFFAOYSA-N -1 0 173.168 -0.776 20 0 ABADRM CC1(C(=O)OCC(=O)[O-])COC1 820206200 583018845 /nfs/dbraw/zinc/01/88/45/583018845.db2.gz TYRBIHSPEDEKNI-UHFFFAOYSA-N -1 0 174.152 -0.349 20 0 ABADRM CC1(C(=O)NCCC(=O)[O-])COC1 820206299 583018913 /nfs/dbraw/zinc/01/89/13/583018913.db2.gz VXDVAEGKCKCFLN-UHFFFAOYSA-N -1 0 187.195 -0.386 20 0 ABADRM CCCC(=O)Nn1c(=O)[n-][nH]c1=O 820283176 583019561 /nfs/dbraw/zinc/01/95/61/583019561.db2.gz UMFZELYTNFKLSR-UHFFFAOYSA-N -1 0 186.171 -0.441 20 0 ABADRM CCC(=O)OCC(=O)NCC(=O)[O-] 820261785 583019667 /nfs/dbraw/zinc/01/96/67/583019667.db2.gz UEIVXIAYNREOLU-UHFFFAOYSA-N -1 0 189.167 -0.860 20 0 ABADRM CCC[C@H](O)CC(=O)NCC(=O)[O-] 820303400 583019718 /nfs/dbraw/zinc/01/97/18/583019718.db2.gz AYNJYFWPCLXDNL-LURJTMIESA-N -1 0 189.211 -0.262 20 0 in-man ABADRM CC[C@@H](C(=O)OC)N(C)CC(=O)[O-] 820261563 583019998 /nfs/dbraw/zinc/01/99/98/583019998.db2.gz RMRDCLUGHXGMHT-LURJTMIESA-N -1 0 189.211 -0.046 20 0 ABADRM CCC[C@@H](O)CC(=O)NCC(=O)[O-] 820303403 583020013 /nfs/dbraw/zinc/02/00/13/583020013.db2.gz AYNJYFWPCLXDNL-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 in-man ABADRM CC[C@H](C(=O)OC)N(C)CC(=O)[O-] 820261564 583020113 /nfs/dbraw/zinc/02/01/13/583020113.db2.gz RMRDCLUGHXGMHT-ZCFIWIBFSA-N -1 0 189.211 -0.046 20 0 ABADRM CC(C)=CC(=O)Nn1c(=O)[n-][nH]c1=O 820292033 583020170 /nfs/dbraw/zinc/02/01/70/583020170.db2.gz NCDDCRDGPWPHAZ-UHFFFAOYSA-N -1 0 198.182 -0.274 20 0 ABADRM CC[C@@H](NC(=O)C1CC(=O)C1)C(=O)[O-] 820410682 583020636 /nfs/dbraw/zinc/02/06/36/583020636.db2.gz HDDNVAFBMZMJJF-SSDOTTSWSA-N -1 0 199.206 -0.055 20 0 ABADRM CCO[N-]C(=O)[C@@H]1CCNC1=O 820517839 583022580 /nfs/dbraw/zinc/02/25/80/583022580.db2.gz MBLPWAUOFXVARO-RXMQYKEDSA-N -1 0 172.184 -0.810 20 0 ABADRM CCO[N-]C(=O)[C@H]1CCCN1C=O 820517154 583022101 /nfs/dbraw/zinc/02/21/01/583022101.db2.gz AHBFEIIIIVOBQK-SSDOTTSWSA-N -1 0 186.211 -0.325 20 0 ABADRM CCO[N-]C(=O)[C@H]1CCNC1=O 820517840 583022112 /nfs/dbraw/zinc/02/21/12/583022112.db2.gz MBLPWAUOFXVARO-YFKPBYRVSA-N -1 0 172.184 -0.810 20 0 ABADRM CN(CC(=O)[O-])C(=O)C1(C)COC1 820562264 583022248 /nfs/dbraw/zinc/02/22/48/583022248.db2.gz DWUOXKAMQNMSNM-UHFFFAOYSA-N -1 0 187.195 -0.434 20 0 ABADRM CCO[N-]C(=O)[C@H](O)C1CC1 820523370 583022262 /nfs/dbraw/zinc/02/22/62/583022262.db2.gz JCBUIMJRDIRJFI-ZCFIWIBFSA-N -1 0 159.185 -0.175 20 0 ABADRM CN(CC(=O)[O-])Cc1nccc(N)n1 820568800 583022463 /nfs/dbraw/zinc/02/24/63/583022463.db2.gz CRTGFJIUDFPHDS-UHFFFAOYSA-N -1 0 196.210 -0.425 20 0 ABADRM CON(C)C(=O)c1cc(=O)n(C)[n-]1 820500394 583022468 /nfs/dbraw/zinc/02/24/68/583022468.db2.gz LIOPCUQYKDNWRJ-UHFFFAOYSA-N -1 0 185.183 -0.241 20 0 ABADRM CCO[N-]C(=O)[C@@H](O)C1CC1 820523369 583022501 /nfs/dbraw/zinc/02/25/01/583022501.db2.gz JCBUIMJRDIRJFI-LURJTMIESA-N -1 0 159.185 -0.175 20 0 ABADRM CN(CC(=O)[O-])C(=O)C1CC(=O)C1 820562395 583022548 /nfs/dbraw/zinc/02/25/48/583022548.db2.gz HYHXSEORXZRRRT-UHFFFAOYSA-N -1 0 185.179 -0.492 20 0 ABADRM CCO[N-]C(=O)[C@@H]1CCCN1C=O 820517155 583022630 /nfs/dbraw/zinc/02/26/30/583022630.db2.gz AHBFEIIIIVOBQK-ZETCQYMHSA-N -1 0 186.211 -0.325 20 0 ABADRM CCO[N-]C(=O)C1=NN(C)C(=O)C1 820517422 583022686 /nfs/dbraw/zinc/02/26/86/583022686.db2.gz GGZTXDTWQMCVIJ-UHFFFAOYSA-N -1 0 185.183 -0.193 20 0 ABADRM CCO[N-]C(=O)C1(n2cnnn2)CC1 820517172 583022791 /nfs/dbraw/zinc/02/27/91/583022791.db2.gz AUIDHRWDAPSLLT-UHFFFAOYSA-N -1 0 197.198 -0.770 20 0 ABADRM CN(CC(=O)[O-])Cn1cnnc1 820569497 583023013 /nfs/dbraw/zinc/02/30/13/583023013.db2.gz UNAQFHMUXAKPFI-UHFFFAOYSA-N -1 0 170.172 -0.748 20 0 ABADRM COC1(C(=O)NCC(=O)[O-])CCC1 820697237 583024013 /nfs/dbraw/zinc/02/40/13/583024013.db2.gz VCIOQUWIVAZQOC-UHFFFAOYSA-N -1 0 187.195 -0.244 20 0 ABADRM COC[C@@H](O)C(=O)O[C@@H](C)C(=O)[O-] 820710878 583024192 /nfs/dbraw/zinc/02/41/92/583024192.db2.gz WKOZOCGJUPUAIL-CRCLSJGQSA-N -1 0 192.167 -0.990 20 0 ABADRM COC[C@H](O)C(=O)O[C@H](C)C(=O)[O-] 820710882 583024217 /nfs/dbraw/zinc/02/42/17/583024217.db2.gz WKOZOCGJUPUAIL-UHNVWZDZSA-N -1 0 192.167 -0.990 20 0 ABADRM COC[C@@H](O)C(=O)O[C@H](C)C(=O)[O-] 820710881 583024381 /nfs/dbraw/zinc/02/43/81/583024381.db2.gz WKOZOCGJUPUAIL-RFZPGFLSSA-N -1 0 192.167 -0.990 20 0 ABADRM COCC(C)(C)C(=O)NCC(=O)[O-] 820710958 583024447 /nfs/dbraw/zinc/02/44/47/583024447.db2.gz WUDVJJIOQYOSCY-UHFFFAOYSA-N -1 0 189.211 -0.140 20 0 ABADRM COC[C@H](O)C(=O)O[C@@H](C)C(=O)[O-] 820710883 583024507 /nfs/dbraw/zinc/02/45/07/583024507.db2.gz WKOZOCGJUPUAIL-WHFBIAKZSA-N -1 0 192.167 -0.990 20 0 ABADRM CO[N-]C(=O)[C@@H]1CCCN1C=O 820845341 583024754 /nfs/dbraw/zinc/02/47/54/583024754.db2.gz WICHCOBPVKGXLS-LURJTMIESA-N -1 0 172.184 -0.715 20 0 ABADRM CO[N-]C(=O)[C@@H]1CC(C)=NO1 820839938 583025006 /nfs/dbraw/zinc/02/50/06/583025006.db2.gz UTYSFAAIIPENRZ-YFKPBYRVSA-N -1 0 158.157 -0.171 20 0 ABADRM CON(C)C(=O)CN(C)CC(=O)[O-] 820748869 583025099 /nfs/dbraw/zinc/02/50/99/583025099.db2.gz AYBNFHLNVYXRBF-UHFFFAOYSA-N -1 0 190.199 -0.977 20 0 ABADRM CO[N-]C(=O)[C@H]1CC(C)=NO1 820839932 583025201 /nfs/dbraw/zinc/02/52/01/583025201.db2.gz UTYSFAAIIPENRZ-RXMQYKEDSA-N -1 0 158.157 -0.171 20 0 ABADRM CO[N-]C(=O)[C@H]1CCCN1C=O 820845342 583025326 /nfs/dbraw/zinc/02/53/26/583025326.db2.gz WICHCOBPVKGXLS-ZCFIWIBFSA-N -1 0 172.184 -0.715 20 0 ABADRM C[C@@H](NC(=O)C1CC(=O)C1)C(=O)[O-] 820912684 583026065 /nfs/dbraw/zinc/02/60/65/583026065.db2.gz LQNREJHUJCREFG-SCSAIBSYSA-N -1 0 185.179 -0.445 20 0 ABADRM Cc1ccn(CC(=O)NCC(=O)[O-])n1 821130327 583027172 /nfs/dbraw/zinc/02/71/72/583027172.db2.gz FBFLHFGIIUJICW-UHFFFAOYSA-N -1 0 197.194 -0.608 20 0 ABADRM Cn1ccc(CC(=O)OCC(=O)[O-])n1 821297735 583028114 /nfs/dbraw/zinc/02/81/14/583028114.db2.gz GFDYUZNHQABSEV-UHFFFAOYSA-N -1 0 198.178 -0.410 20 0 ABADRM Nc1cccnc1C(=O)OCC(=O)[O-] 821368612 583028555 /nfs/dbraw/zinc/02/85/55/583028555.db2.gz DAIIQEVIELJWGJ-UHFFFAOYSA-N -1 0 196.162 -0.095 20 0 ABADRM Nc1cnccc1C(=O)OCC(=O)[O-] 821369649 583028897 /nfs/dbraw/zinc/02/88/97/583028897.db2.gz YAGUGASQTNISMN-UHFFFAOYSA-N -1 0 196.162 -0.095 20 0 ABADRM O=C([O-])CCCNC(=O)C1CC(=O)C1 821525676 583029792 /nfs/dbraw/zinc/02/97/92/583029792.db2.gz DBPHUSSJDMFOOJ-UHFFFAOYSA-N -1 0 199.206 -0.054 20 0 ABADRM O=C([O-])CCNC(=O)C1CC(=O)C1 821525557 583029826 /nfs/dbraw/zinc/02/98/26/583029826.db2.gz TVVFYXSRUSXDLR-UHFFFAOYSA-N -1 0 185.179 -0.444 20 0 ABADRM O=C([O-])CNC(=O)[C@@H]1[C@@H]2CCCO[C@@H]21 821529091 583029961 /nfs/dbraw/zinc/02/99/61/583029961.db2.gz FJGXBPOTKJBTJN-ARDNSNSESA-N -1 0 199.206 -0.388 20 0 ABADRM O=C([O-])CCCCNC(=O)CO 821517357 583030005 /nfs/dbraw/zinc/03/00/05/583030005.db2.gz MDVSLLVAHSGMKC-UHFFFAOYSA-N -1 0 175.184 -0.650 20 0 ABADRM O=C([O-])COC(=O)c1ccnnc1 821535971 583030070 /nfs/dbraw/zinc/03/00/70/583030070.db2.gz WRYLMOFOCSTEIA-UHFFFAOYSA-N -1 0 182.135 -0.282 20 0 ABADRM O=C([O-])CNC(=O)[C@@H]1[C@H]2CCCO[C@H]21 821529092 583030093 /nfs/dbraw/zinc/03/00/93/583030093.db2.gz FJGXBPOTKJBTJN-LPBLVHEISA-N -1 0 199.206 -0.388 20 0 ABADRM O=C([O-])COC(=O)C1CC(=O)C1 821535714 583030146 /nfs/dbraw/zinc/03/01/46/583030146.db2.gz RFSWLSOTRYBEAC-UHFFFAOYSA-N -1 0 172.136 -0.407 20 0 ABADRM O=C([O-])COc1cccc[n+]1[O-] 821535712 583030204 /nfs/dbraw/zinc/03/02/04/583030204.db2.gz RAWBRRYXLFYBCL-UHFFFAOYSA-N -1 0 169.136 -0.217 20 0 ABADRM O=C([O-])[C@@H]1CC[N@H+](Cn2cnnc2)C1 821511574 583030225 /nfs/dbraw/zinc/03/02/25/583030225.db2.gz ZOGONWQOTNJJBW-SSDOTTSWSA-N -1 0 196.210 -0.358 20 0 ABADRM O=C([O-])CNC(=O)C1=CCC1 821530093 583030429 /nfs/dbraw/zinc/03/04/29/583030429.db2.gz YCSMKBKAZQEELH-UHFFFAOYSA-N -1 0 155.153 -0.093 20 0 ABADRM O=C([O-])CCNNC1=[NH+]C=C([O-])C1 821525312 583030436 /nfs/dbraw/zinc/03/04/36/583030436.db2.gz OVWFNWYSUBWXFT-UHFFFAOYSA-N -1 0 185.183 -0.591 20 0 ABADRM O=C([O-])CNC(=O)CN1CC=CCC1 821529507 583030503 /nfs/dbraw/zinc/03/05/03/583030503.db2.gz LFRLKIXGOLJASL-UHFFFAOYSA-N -1 0 198.222 -0.551 20 0 ABADRM O=C([O-])[C@H]1CC[N@H+](Cn2cnnc2)C1 821511575 583030540 /nfs/dbraw/zinc/03/05/40/583030540.db2.gz ZOGONWQOTNJJBW-ZETCQYMHSA-N -1 0 196.210 -0.358 20 0 ABADRM COC(OC)C(=O)[N-]OCC(F)F 821938043 583032975 /nfs/dbraw/zinc/03/29/75/583032975.db2.gz OJYQUTDVXYODHH-UHFFFAOYSA-N -1 0 199.153 -0.082 20 0 ABADRM NC(=O)C(=O)[N-]OC1CCCCC1 822154810 583033607 /nfs/dbraw/zinc/03/36/07/583033607.db2.gz HPORTSGNTIYGEQ-UHFFFAOYSA-N -1 0 186.211 -0.148 20 0 ABADRM FCCCn1cnc(-c2nnn[n-]2)n1 822736330 583037409 /nfs/dbraw/zinc/03/74/09/583037409.db2.gz DIJZWDCWFXCHQH-UHFFFAOYSA-N -1 0 197.177 -0.182 20 0 ABADRM CC[C@@H](C)CO[N-]C(=O)C(N)=O 823101205 583038761 /nfs/dbraw/zinc/03/87/61/583038761.db2.gz NVUHMBGLGCAXQZ-RXMQYKEDSA-N -1 0 174.200 -0.434 20 0 ABADRM CC[C@H](C)CO[N-]C(=O)C(N)=O 823101206 583038822 /nfs/dbraw/zinc/03/88/22/583038822.db2.gz NVUHMBGLGCAXQZ-YFKPBYRVSA-N -1 0 174.200 -0.434 20 0 ABADRM CC(C)(NC(=O)[O-])C(=O)NCCO 824024652 583043313 /nfs/dbraw/zinc/04/33/13/583043313.db2.gz BEZYXORPGOHPNX-UHFFFAOYSA-N -1 0 190.199 -0.859 20 0 ABADRM C[C@@H](CO)NC(=O)CN(C)C(=O)[O-] 824979274 583046400 /nfs/dbraw/zinc/04/64/00/583046400.db2.gz AXEADNHTYFYIIK-YFKPBYRVSA-N -1 0 190.199 -0.907 20 0 ABADRM C[C@H](NC(=O)[O-])[C@@H]1CN(C)CCO1 825344535 583047583 /nfs/dbraw/zinc/04/75/83/583047583.db2.gz ORSLEORPZWXQMH-BQBZGAKWSA-N -1 0 188.227 -0.027 20 0 ABADRM C[C@@H](O)CNC(=O)CN(C)C(=O)[O-] 825529045 583047833 /nfs/dbraw/zinc/04/78/33/583047833.db2.gz XYGGSYPWEDTZPZ-RXMQYKEDSA-N -1 0 190.199 -0.907 20 0 ABADRM C[C@@H](NC(=O)[O-])[C@H]1CN(C)CCO1 825344549 583047867 /nfs/dbraw/zinc/04/78/67/583047867.db2.gz ORSLEORPZWXQMH-RNFRBKRXSA-N -1 0 188.227 -0.027 20 0 ABADRM C[C@H](O)CN(C)C(=O)CNC(=O)[O-] 825521119 583047877 /nfs/dbraw/zinc/04/78/77/583047877.db2.gz LIYQZJHEJUYHAI-YFKPBYRVSA-N -1 0 190.199 -0.907 20 0 ABADRM C[C@@H](NC(=O)[O-])[C@@H]1CN(C)CCO1 825344550 583048119 /nfs/dbraw/zinc/04/81/19/583048119.db2.gz ORSLEORPZWXQMH-RQJHMYQMSA-N -1 0 188.227 -0.027 20 0 ABADRM CCC[C@H](O)C(=O)N(C)c1nnn[n-]1 825531152 583048130 /nfs/dbraw/zinc/04/81/30/583048130.db2.gz HXNRAWQIGCKIEJ-YFKPBYRVSA-N -1 0 199.214 -0.677 20 0 ABADRM C[C@@H](O)CN(C)C(=O)CNC(=O)[O-] 825521118 583048167 /nfs/dbraw/zinc/04/81/67/583048167.db2.gz LIYQZJHEJUYHAI-RXMQYKEDSA-N -1 0 190.199 -0.907 20 0 ABADRM C[C@H](NC(=O)[O-])[C@H]1CN(C)CCO1 825344548 583048202 /nfs/dbraw/zinc/04/82/02/583048202.db2.gz ORSLEORPZWXQMH-NKWVEPMBSA-N -1 0 188.227 -0.027 20 0 ABADRM C[C@H](CC(=O)[O-])C(=O)Nc1nc[nH]n1 827325104 583053379 /nfs/dbraw/zinc/05/33/79/583053379.db2.gz PDCSQPQFLMXQNC-SCSAIBSYSA-N -1 0 198.182 -0.146 20 0 ABADRM C[C@@H](CC(=O)[O-])C(=O)NCCO 827289864 583053424 /nfs/dbraw/zinc/05/34/24/583053424.db2.gz BOAQHZKCHUOPLH-YFKPBYRVSA-N -1 0 175.184 -0.794 20 0 ABADRM C[C@H](CC(=O)[O-])C(=O)Nc1nn[nH]n1 827324363 583053428 /nfs/dbraw/zinc/05/34/28/583053428.db2.gz DHCOPSLNQVTZRM-GSVOUGTGSA-N -1 0 199.170 -0.751 20 0 ABADRM C[C@@H](CC(=O)[O-])C(=O)OCCO 827341397 583053491 /nfs/dbraw/zinc/05/34/91/583053491.db2.gz DEOAAEBCVFFJCS-YFKPBYRVSA-N -1 0 176.168 -0.367 20 0 ABADRM CCNC(=O)NC1CN(C(=O)[O-])C1 827255075 583053546 /nfs/dbraw/zinc/05/35/46/583053546.db2.gz FWGLMURZUZSFMC-UHFFFAOYSA-N -1 0 187.199 -0.332 20 0 ABADRM C[C@@H](CC(=O)[O-])C(=O)OCC(N)=O 827342853 583053610 /nfs/dbraw/zinc/05/36/10/583053610.db2.gz YFXJCBDJLAQHTL-BYPYZUCNSA-N -1 0 189.167 -0.874 20 0 ABADRM C[C@H](CC(=O)[O-])C(=O)NCCO 827289857 583053632 /nfs/dbraw/zinc/05/36/32/583053632.db2.gz BOAQHZKCHUOPLH-RXMQYKEDSA-N -1 0 175.184 -0.794 20 0 ABADRM C[C@H](CC(=O)[O-])C(=O)OCCO 827341396 583053650 /nfs/dbraw/zinc/05/36/50/583053650.db2.gz DEOAAEBCVFFJCS-RXMQYKEDSA-N -1 0 176.168 -0.367 20 0 ABADRM C[C@H](CC(=O)[O-])C(=O)N1CC(O)C1 827247498 583053697 /nfs/dbraw/zinc/05/36/97/583053697.db2.gz NJIRPNFPQZLALM-RXMQYKEDSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@@H](CC(=O)[O-])C(=O)Nc1nc[nH]n1 827325103 583053712 /nfs/dbraw/zinc/05/37/12/583053712.db2.gz PDCSQPQFLMXQNC-BYPYZUCNSA-N -1 0 198.182 -0.146 20 0 ABADRM C[C@@H](CO)NC(=O)[C@H](C)CC(=O)[O-] 827304716 583053799 /nfs/dbraw/zinc/05/37/99/583053799.db2.gz ZMJGRYABNHQBPE-RITPCOANSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@@H](CO)NC(=O)[C@@H](C)CC(=O)[O-] 827304720 583053815 /nfs/dbraw/zinc/05/38/15/583053815.db2.gz ZMJGRYABNHQBPE-WDSKDSINSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@@H](CC(=O)[O-])C(=O)N1CC(O)C1 827247499 583053856 /nfs/dbraw/zinc/05/38/56/583053856.db2.gz NJIRPNFPQZLALM-YFKPBYRVSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@H](CC(=O)[O-])C(=O)OCC(N)=O 827342868 583053932 /nfs/dbraw/zinc/05/39/32/583053932.db2.gz YFXJCBDJLAQHTL-SCSAIBSYSA-N -1 0 189.167 -0.874 20 0 ABADRM C[C@@H](CO)NC(=O)CCNC(=O)[O-] 827512037 583055263 /nfs/dbraw/zinc/05/52/63/583055263.db2.gz FYAAVJUHHSPEMT-YFKPBYRVSA-N -1 0 190.199 -0.859 20 0 ABADRM C[C@@H](CC(=O)[O-])C(=O)N[C@H](C)CO 827513192 583055366 /nfs/dbraw/zinc/05/53/66/583055366.db2.gz ZMJGRYABNHQBPE-NTSWFWBYSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@H](CO)NC(=O)[C@H](C)CC(=O)[O-] 827513193 583055603 /nfs/dbraw/zinc/05/56/03/583055603.db2.gz ZMJGRYABNHQBPE-PHDIDXHHSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@H](CO)NC(=O)CCNC(=O)[O-] 827512036 583055638 /nfs/dbraw/zinc/05/56/38/583055638.db2.gz FYAAVJUHHSPEMT-RXMQYKEDSA-N -1 0 190.199 -0.859 20 0 ABADRM CN(C)c1noc(CNC(=O)[O-])n1 828081712 583057097 /nfs/dbraw/zinc/05/70/97/583057097.db2.gz ZZXWHVSJALDXKD-UHFFFAOYSA-N -1 0 186.171 -0.097 20 0 ABADRM CN(CC(=O)NCC(F)F)C(=O)[O-] 828107815 583057223 /nfs/dbraw/zinc/05/72/23/583057223.db2.gz GNOYIHGALNSASK-UHFFFAOYSA-N -1 0 196.153 -0.023 20 0 ABADRM CNC(=O)[C@@H](C)CN(C)C(=O)[O-] 828526387 583059136 /nfs/dbraw/zinc/05/91/36/583059136.db2.gz NITGFEHVBJUVBN-YFKPBYRVSA-N -1 0 174.200 -0.022 20 0 ABADRM CNC(=O)[C@H](C)CN(C)C(=O)[O-] 828526386 583059289 /nfs/dbraw/zinc/05/92/89/583059289.db2.gz NITGFEHVBJUVBN-RXMQYKEDSA-N -1 0 174.200 -0.022 20 0 ABADRM COC(=O)[C@@]1(NC(=O)[O-])CCOC1 828623867 583060055 /nfs/dbraw/zinc/06/00/55/583060055.db2.gz IKXSWXGKFPXHPV-SSDOTTSWSA-N -1 0 189.167 -0.414 20 0 ABADRM COC(=O)[C@]1(NC(=O)[O-])CCOC1 828623868 583060057 /nfs/dbraw/zinc/06/00/57/583060057.db2.gz IKXSWXGKFPXHPV-ZETCQYMHSA-N -1 0 189.167 -0.414 20 0 ABADRM CNC(=O)NC1CN(C(=O)[O-])C1 828551836 583060280 /nfs/dbraw/zinc/06/02/80/583060280.db2.gz IXTHUSJBWQEZDX-UHFFFAOYSA-N -1 0 173.172 -0.722 20 0 ABADRM CO[C@@H](C)COC(=O)CNC(=O)[O-] 828828464 583060624 /nfs/dbraw/zinc/06/06/24/583060624.db2.gz APRFBLPYISHDSU-YFKPBYRVSA-N -1 0 191.183 -0.168 20 0 ABADRM COC[C@](C)(NC(=O)[O-])C(=O)OC 828886269 583060640 /nfs/dbraw/zinc/06/06/40/583060640.db2.gz TUOKBKJRXDOMNZ-ZETCQYMHSA-N -1 0 191.183 -0.168 20 0 ABADRM CO[C@H](C)COC(=O)CNC(=O)[O-] 828828462 583061140 /nfs/dbraw/zinc/06/11/40/583061140.db2.gz APRFBLPYISHDSU-RXMQYKEDSA-N -1 0 191.183 -0.168 20 0 ABADRM COC(=O)N1CC(NC(=O)[O-])C1 828703408 583061154 /nfs/dbraw/zinc/06/11/54/583061154.db2.gz BDBMABWTQFEUJN-UHFFFAOYSA-N -1 0 174.156 -0.295 20 0 ABADRM COC[C@@](C)(NC(=O)[O-])C(=O)OC 828886267 583061207 /nfs/dbraw/zinc/06/12/07/583061207.db2.gz TUOKBKJRXDOMNZ-SSDOTTSWSA-N -1 0 191.183 -0.168 20 0 ABADRM COCCO[N-]C(=O)[C@H](O)C1CC1 829683017 583063574 /nfs/dbraw/zinc/06/35/74/583063574.db2.gz QLDDZNQFTBGDTJ-SSDOTTSWSA-N -1 0 189.211 -0.549 20 0 ABADRM COCCO[N-]C(=O)[C@@H](O)C1CC1 829683021 583063810 /nfs/dbraw/zinc/06/38/10/583063810.db2.gz QLDDZNQFTBGDTJ-ZETCQYMHSA-N -1 0 189.211 -0.549 20 0 ABADRM COCCO[N-]C(=O)Cc1ncc[nH]1 829682874 583064064 /nfs/dbraw/zinc/06/40/64/583064064.db2.gz NNVCBVBBNGRQSR-UHFFFAOYSA-N -1 0 199.210 -0.354 20 0 ABADRM CN(Cc1nc[nH]n1)C(=O)[O-] 830884048 583070712 /nfs/dbraw/zinc/07/07/12/583070712.db2.gz ZHWIMAUZJFYMKM-UHFFFAOYSA-N -1 0 156.145 -0.086 20 0 ABADRM CNC(=O)Nc1ccn(CC(=O)[O-])n1 831001138 583071223 /nfs/dbraw/zinc/07/12/23/583071223.db2.gz XFQZXESRUICBRT-UHFFFAOYSA-N -1 0 198.182 -0.281 20 0 ABADRM NC(=O)[C@@H]1CC[C@@H](CNC(=O)[O-])O1 831174530 583072073 /nfs/dbraw/zinc/07/20/73/583072073.db2.gz VDAQDPUDNZLODS-WHFBIAKZSA-N -1 0 188.183 -0.713 20 0 ABADRM NC(=O)c1ccc(CNC(=O)[O-])cn1 831222383 583072108 /nfs/dbraw/zinc/07/21/08/583072108.db2.gz GAUYUCSAEJLWCX-UHFFFAOYSA-N -1 0 195.178 -0.052 20 0 ABADRM NC(=O)[C@H]1CC[C@H](CNC(=O)[O-])O1 831174528 583072321 /nfs/dbraw/zinc/07/23/21/583072321.db2.gz VDAQDPUDNZLODS-RFZPGFLSSA-N -1 0 188.183 -0.713 20 0 ABADRM COC(=O)CN(CCF)CC(=O)[O-] 831175608 583072394 /nfs/dbraw/zinc/07/23/94/583072394.db2.gz OTRIAUBFFJPNCZ-UHFFFAOYSA-N -1 0 193.174 -0.485 20 0 ABADRM NC(=O)[C@@H]1CC[C@H](CNC(=O)[O-])O1 831174529 583072460 /nfs/dbraw/zinc/07/24/60/583072460.db2.gz VDAQDPUDNZLODS-UHNVWZDZSA-N -1 0 188.183 -0.713 20 0 ABADRM NC(=O)[C@H]1CC[C@@H](CNC(=O)[O-])O1 831174527 583072612 /nfs/dbraw/zinc/07/26/12/583072612.db2.gz VDAQDPUDNZLODS-CRCLSJGQSA-N -1 0 188.183 -0.713 20 0 ABADRM NC(=O)NC1CN(C(=O)[O-])C1 831209022 583072734 /nfs/dbraw/zinc/07/27/34/583072734.db2.gz YPTLSCLBMGXRBF-UHFFFAOYSA-N -1 0 159.145 -0.983 20 0 ABADRM CCCO[N-]C(=O)N=c1nc[nH]n1C 831579043 583074487 /nfs/dbraw/zinc/07/44/87/583074487.db2.gz ZPZAIYIEJQOZDZ-UHFFFAOYSA-N -1 0 199.214 -0.300 20 0 ABADRM O=C1C[C@H](C(=O)[N-]OC2CCCC2)N1 831702715 583075289 /nfs/dbraw/zinc/07/52/89/583075289.db2.gz SEKOXJJOSVZSBS-SSDOTTSWSA-N -1 0 198.222 -0.135 20 0 ABADRM O=C1C[C@@H](C(=O)[N-]OC2CCCC2)N1 831702716 583075697 /nfs/dbraw/zinc/07/56/97/583075697.db2.gz SEKOXJJOSVZSBS-ZETCQYMHSA-N -1 0 198.222 -0.135 20 0 ABADRM O=C([O-])N1CC(NC(=O)N2CCC2)C1 831846610 583076142 /nfs/dbraw/zinc/07/61/42/583076142.db2.gz JHJQQVZHJJACQZ-UHFFFAOYSA-N -1 0 199.210 -0.236 20 0 ABADRM CONC(=O)NCC(C)(C)C(=O)[O-] 831841496 583076248 /nfs/dbraw/zinc/07/62/48/583076248.db2.gz CIDZIVFMPGNMRN-UHFFFAOYSA-N -1 0 190.199 -0.042 20 0 ABADRM O=C([O-])N1CC([NH2+]Cc2cn[nH]c2)C1 831852959 583076318 /nfs/dbraw/zinc/07/63/18/583076318.db2.gz YHIDXEZZTKXAOJ-UHFFFAOYSA-N -1 0 196.210 -0.139 20 0 ABADRM O=C1C[C@@H](C(=O)[N-]OCC(F)F)N1 832187543 583076723 /nfs/dbraw/zinc/07/67/23/583076723.db2.gz XDOJWKPPUZELHL-VKHMYHEASA-N -1 0 194.137 -0.812 20 0 ABADRM C/C=C(/C)C(=O)NCC(=O)[N-]OC 832762299 583080101 /nfs/dbraw/zinc/08/01/01/583080101.db2.gz NHJKMJIEVWNLIW-XQRVVYSFSA-N -1 0 186.211 -0.254 20 0 ABADRM O=C1C[C@H](C(=O)[N-]OCC(F)F)N1 832187542 583077259 /nfs/dbraw/zinc/07/72/59/583077259.db2.gz XDOJWKPPUZELHL-GSVOUGTGSA-N -1 0 194.137 -0.812 20 0 ABADRM CC1=NO[C@H](C(=O)[N-]OCCO)C1 832405059 583077707 /nfs/dbraw/zinc/07/77/07/583077707.db2.gz FJMMNQYSIZVUSD-LURJTMIESA-N -1 0 188.183 -0.809 20 0 ABADRM CC1=NO[C@@H](C(=O)[N-]OCCO)C1 832405060 583078176 /nfs/dbraw/zinc/07/81/76/583078176.db2.gz FJMMNQYSIZVUSD-ZCFIWIBFSA-N -1 0 188.183 -0.809 20 0 ABADRM O=C([O-])NC[C@H]1CCCS1(=O)=O 832579558 583078894 /nfs/dbraw/zinc/07/88/94/583078894.db2.gz VQUITPMKKILWLD-RXMQYKEDSA-N -1 0 193.224 -0.169 20 0 ABADRM O=C([O-])NC[C@@H]1CCCS1(=O)=O 832579570 583078895 /nfs/dbraw/zinc/07/88/95/583078895.db2.gz VQUITPMKKILWLD-YFKPBYRVSA-N -1 0 193.224 -0.169 20 0 ABADRM CO[N-]C(=O)CNC(=O)C(C)(C)F 832757866 583079511 /nfs/dbraw/zinc/07/95/11/583079511.db2.gz NVHILNJCPBCWCZ-UHFFFAOYSA-N -1 0 192.190 -0.472 20 0 ABADRM CO[N-]C(=O)CNC(=O)CCCF 832745610 583079552 /nfs/dbraw/zinc/07/95/52/583079552.db2.gz PEUAJYJWJVMLHU-UHFFFAOYSA-N -1 0 192.190 -0.470 20 0 ABADRM CO[N-]C(=O)CNC(=O)C1(C)CC1 832762416 583079619 /nfs/dbraw/zinc/07/96/19/583079619.db2.gz RNGSGXJYKPIBFE-UHFFFAOYSA-N -1 0 186.211 -0.420 20 0 ABADRM CO[N-]C(=O)CNC(=O)C(C)(F)F 832749651 583079673 /nfs/dbraw/zinc/07/96/73/583079673.db2.gz XEYVQVXYCOMSTP-UHFFFAOYSA-N -1 0 196.153 -0.565 20 0 ABADRM C/C=C\C(=O)NCC(=O)[N-]OC 832745629 583079882 /nfs/dbraw/zinc/07/98/82/583079882.db2.gz QBKPTXZXOKIPTR-ARJAWSKDSA-N -1 0 172.184 -0.644 20 0 ABADRM O=C([O-])NCc1nnnn1C1CC1 832739101 583079915 /nfs/dbraw/zinc/07/99/15/583079915.db2.gz RWRUDCWASDVNHP-UHFFFAOYSA-N -1 0 183.171 -0.224 20 0 ABADRM C/C=C(\C)C(=O)NCC(=O)[N-]OC 832762298 583079921 /nfs/dbraw/zinc/07/99/21/583079921.db2.gz NHJKMJIEVWNLIW-GQCTYLIASA-N -1 0 186.211 -0.254 20 0 ABADRM CO[N-]C(=O)CNC(=O)C=C1CCC1 832762079 583080061 /nfs/dbraw/zinc/08/00/61/583080061.db2.gz DNRUNLTVTRMPLS-UHFFFAOYSA-N -1 0 198.222 -0.110 20 0 ABADRM CO[N-]C(=O)CNC(=O)C1=CCCC1 832762568 583080161 /nfs/dbraw/zinc/08/01/61/583080161.db2.gz XUXSLJIOGCKZSS-UHFFFAOYSA-N -1 0 198.222 -0.110 20 0 ABADRM C/C=C/C(=O)NCC(=O)[N-]OC 832745630 583080199 /nfs/dbraw/zinc/08/01/99/583080199.db2.gz QBKPTXZXOKIPTR-ONEGZZNKSA-N -1 0 172.184 -0.644 20 0 ABADRM CO[N-]C(=O)CNC(=O)C(F)F 832779382 583080491 /nfs/dbraw/zinc/08/04/91/583080491.db2.gz SXLPKCMXOOIOAQ-UHFFFAOYSA-N -1 0 182.126 -0.955 20 0 ABADRM CO[N-]C(=O)CNC(=O)C=C(C)C 832776557 583080589 /nfs/dbraw/zinc/08/05/89/583080589.db2.gz YOBODJMBYFECLZ-UHFFFAOYSA-N -1 0 186.211 -0.254 20 0 ABADRM CO[N-]C(=O)CNC(=O)C1CC=CC1 832766253 583080645 /nfs/dbraw/zinc/08/06/45/583080645.db2.gz BICJPCVLEJEJRG-UHFFFAOYSA-N -1 0 198.222 -0.254 20 0 ABADRM C/C=C/C=C/C(=O)NCC(=O)[N-]OC 832779462 583080780 /nfs/dbraw/zinc/08/07/80/583080780.db2.gz UIKADROMPDSUHD-VNKDHWASSA-N -1 0 198.222 -0.088 20 0 ABADRM CCCCC(=O)NCC(=O)[N-]OC 832773252 583080820 /nfs/dbraw/zinc/08/08/20/583080820.db2.gz HIOYIISYIBUVAL-UHFFFAOYSA-N -1 0 188.227 -0.030 20 0 ABADRM C/C=C/C=C\C(=O)NCC(=O)[N-]OC 832779459 583080974 /nfs/dbraw/zinc/08/09/74/583080974.db2.gz UIKADROMPDSUHD-ICWBMWKASA-N -1 0 198.222 -0.088 20 0 ABADRM CO[N-]C(=O)CNC(=O)c1ccc[nH]1 832776009 583080995 /nfs/dbraw/zinc/08/09/95/583080995.db2.gz AKXNBQXJDVYMKZ-UHFFFAOYSA-N -1 0 197.194 -0.578 20 0 ABADRM CO[N-]C(=O)CNC(=O)c1ccon1 832769535 583081024 /nfs/dbraw/zinc/08/10/24/583081024.db2.gz IBYLOBBIDXNXLE-UHFFFAOYSA-N -1 0 199.166 -0.918 20 0 ABADRM CO[N-]C(=O)CNC(=O)CC(C)C 832779579 583081029 /nfs/dbraw/zinc/08/10/29/583081029.db2.gz WEONPRDCVXJVBZ-UHFFFAOYSA-N -1 0 188.227 -0.174 20 0 ABADRM CO[N-]C(=O)CNC(=O)c1cc[nH]c1 832767162 583081047 /nfs/dbraw/zinc/08/10/47/583081047.db2.gz WZOQZBZWXMMBJF-UHFFFAOYSA-N -1 0 197.194 -0.578 20 0 ABADRM O=C(OCCCO)[C@H]1C[C@H]1C(=O)[O-] 833182376 583081232 /nfs/dbraw/zinc/08/12/32/583081232.db2.gz XFYOBIMXFIMCBD-RITPCOANSA-N -1 0 188.179 -0.367 20 0 ABADRM O=C([O-])NCCCC(=O)NCCO 833280045 583081361 /nfs/dbraw/zinc/08/13/61/583081361.db2.gz DKHLPQRHUFQMOA-UHFFFAOYSA-N -1 0 190.199 -0.857 20 0 ABADRM O=C([O-])[C@@H]1C[C@H]1C(=O)OCCCO 833182375 583081440 /nfs/dbraw/zinc/08/14/40/583081440.db2.gz XFYOBIMXFIMCBD-PHDIDXHHSA-N -1 0 188.179 -0.367 20 0 ABADRM O=C([O-])[C@H]1C[C@H]1C(=O)OCCCO 833182374 583081531 /nfs/dbraw/zinc/08/15/31/583081531.db2.gz XFYOBIMXFIMCBD-NTSWFWBYSA-N -1 0 188.179 -0.367 20 0 ABADRM O=C([O-])NCCC(=O)OCCCO 833279912 583081548 /nfs/dbraw/zinc/08/15/48/583081548.db2.gz WBHBRUAHWYFSRC-UHFFFAOYSA-N -1 0 191.183 -0.430 20 0 ABADRM NC(=O)Nc1ccn(CC(=O)[O-])n1 833085550 583081606 /nfs/dbraw/zinc/08/16/06/583081606.db2.gz OUPHICNJIYCWIQ-UHFFFAOYSA-N -1 0 184.155 -0.542 20 0 ABADRM O=C([O-])[C@H]1C[C@@H]1C(=O)OCCCO 833182377 583081817 /nfs/dbraw/zinc/08/18/17/583081817.db2.gz XFYOBIMXFIMCBD-WDSKDSINSA-N -1 0 188.179 -0.367 20 0 ABADRM O=C([O-])NCCC(=O)NCCCO 833279962 583081836 /nfs/dbraw/zinc/08/18/36/583081836.db2.gz FIVHOZKXCBATTL-UHFFFAOYSA-N -1 0 190.199 -0.857 20 0 ABADRM C/C(=C\Cn1cnn(C)c1=O)C(=O)[O-] 833386313 583082104 /nfs/dbraw/zinc/08/21/04/583082104.db2.gz ZTXWAKVSXINYTF-ZZXKWVIFSA-N -1 0 197.194 -0.387 20 0 ABADRM C[C@@H](C(=O)[O-])N1CC(=O)N(C)C1 833406521 583082156 /nfs/dbraw/zinc/08/21/56/583082156.db2.gz HNZZAGSMCITWEC-YFKPBYRVSA-N -1 0 172.184 -0.809 20 0 ABADRM CC(=O)COC(=O)[C@H](C)NC(=O)[O-] 833388680 583082280 /nfs/dbraw/zinc/08/22/80/583082280.db2.gz VEVWSKZALZHYTD-YFKPBYRVSA-N -1 0 189.167 -0.225 20 0 ABADRM CC(C)(CNC(=O)CO)C(=O)[O-] 833457501 583082298 /nfs/dbraw/zinc/08/22/98/583082298.db2.gz JKOVYPDZHUHDPA-UHFFFAOYSA-N -1 0 175.184 -0.794 20 0 ABADRM CC(C)(CO)NC(=O)CNC(=O)[O-] 833461735 583082414 /nfs/dbraw/zinc/08/24/14/583082414.db2.gz IXRBUHSFHOIUTM-UHFFFAOYSA-N -1 0 190.199 -0.859 20 0 ABADRM CC(C)(NC(=O)C1CC(=O)C1)C(=O)[O-] 833459823 583082437 /nfs/dbraw/zinc/08/24/37/583082437.db2.gz IUYFOTUGEUOZOJ-UHFFFAOYSA-N -1 0 199.206 -0.055 20 0 ABADRM C/C(=C/Cn1cnn(C)c1=O)C(=O)[O-] 833386311 583082592 /nfs/dbraw/zinc/08/25/92/583082592.db2.gz ZTXWAKVSXINYTF-UTCJRWHESA-N -1 0 197.194 -0.387 20 0 ABADRM C[C@H](C(=O)[O-])N1CC(=O)N(C)C1 833406519 583082622 /nfs/dbraw/zinc/08/26/22/583082622.db2.gz HNZZAGSMCITWEC-RXMQYKEDSA-N -1 0 172.184 -0.809 20 0 ABADRM CC(C)(C)[C@@H](NC(=O)CO)C(=O)[O-] 833422541 583082702 /nfs/dbraw/zinc/08/27/02/583082702.db2.gz FVCSJKKUBNYCOC-LURJTMIESA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)(C)[C@H](NC(=O)CO)C(=O)[O-] 833422542 583082731 /nfs/dbraw/zinc/08/27/31/583082731.db2.gz FVCSJKKUBNYCOC-ZCFIWIBFSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@@]1(C(=O)[O-])CCN(C(=O)CO)C1 833552896 583083021 /nfs/dbraw/zinc/08/30/21/583083021.db2.gz CAFIGETXUONLQM-MRVPVSSYSA-N -1 0 187.195 -0.698 20 0 ABADRM CN(CCO)C(=O)CCNC(=O)[O-] 833693623 583083522 /nfs/dbraw/zinc/08/35/22/583083522.db2.gz HVOOWRLJPKEJGS-UHFFFAOYSA-N -1 0 190.199 -0.905 20 0 ABADRM C[C@]1(C(=O)[O-])CCN(C(=O)CO)C1 833552897 583083365 /nfs/dbraw/zinc/08/33/65/583083365.db2.gz CAFIGETXUONLQM-QMMMGPOBSA-N -1 0 187.195 -0.698 20 0 ABADRM CC(C)N(CCC(=O)[O-])C(=O)CO 833496626 583083595 /nfs/dbraw/zinc/08/35/95/583083595.db2.gz GVARIQSDBTXVIU-UHFFFAOYSA-N -1 0 189.211 -0.310 20 0 ABADRM CC(C)(O)CO[N-]C(=O)C(C)(C)O 834621265 583086280 /nfs/dbraw/zinc/08/62/80/583086280.db2.gz BYEOQHXMHMOYHJ-UHFFFAOYSA-N -1 0 191.227 -0.424 20 0 ABADRM COC(=O)[C@@H](C)NC(=O)[O-] 104696446 583122582 /nfs/dbraw/zinc/12/25/82/583122582.db2.gz JZQMLQBJJFMHNI-GSVOUGTGSA-N -1 0 147.130 -0.185 20 0 ABADRM CCCO[N-]C(=O)C(=O)NC1CC1 843312872 583131949 /nfs/dbraw/zinc/13/19/49/583131949.db2.gz BQYDICQHHFSVJB-UHFFFAOYSA-N -1 0 186.211 -0.277 20 0 ABADRM CCCO[N-]C(=O)C(=O)NC 843315728 583132495 /nfs/dbraw/zinc/13/24/95/583132495.db2.gz ZNGFWMQUZFZJDW-UHFFFAOYSA-N -1 0 160.173 -0.810 20 0 ABADRM CCCO[N-]C(=O)Cn1cnnn1 844079989 583138043 /nfs/dbraw/zinc/13/80/43/583138043.db2.gz AMRRXBAUSPYTGH-UHFFFAOYSA-N -1 0 185.187 -0.869 20 0 ABADRM CCCO[N-]C(=O)[C@](C)(O)COC 844085170 583138221 /nfs/dbraw/zinc/13/82/21/583138221.db2.gz LQEFQXIHSJKAJM-MRVPVSSYSA-N -1 0 191.227 -0.158 20 0 ABADRM CCCO[N-]C(=O)[C@@](C)(O)COC 844085190 583138230 /nfs/dbraw/zinc/13/82/30/583138230.db2.gz LQEFQXIHSJKAJM-QMMMGPOBSA-N -1 0 191.227 -0.158 20 0 ABADRM CCCO[N-]C(=O)CNC(=O)NC 844084745 583138275 /nfs/dbraw/zinc/13/82/75/583138275.db2.gz AJRMIBUTVKEEJB-UHFFFAOYSA-N -1 0 189.215 -0.627 20 0 ABADRM CCCO[N-]C(=O)CNC(=O)OC 844083867 583138282 /nfs/dbraw/zinc/13/82/82/583138282.db2.gz WMLUSUXGDZJREG-UHFFFAOYSA-N -1 0 190.199 -0.200 20 0 ABADRM CCCO[N-]C(=O)C1=NNC(=O)C1 844085951 583138339 /nfs/dbraw/zinc/13/83/39/583138339.db2.gz GUJGYUZZHPDPAO-UHFFFAOYSA-N -1 0 185.183 -0.680 20 0 ABADRM CCCO[N-]C(=O)C1(C(N)=O)CC1 844084315 583138441 /nfs/dbraw/zinc/13/84/41/583138441.db2.gz KZJNTOBBOBAJBE-UHFFFAOYSA-N -1 0 186.211 -0.290 20 0 ABADRM CCCO[N-]C(=O)[C@]1(O)CCOC1 844090312 583138903 /nfs/dbraw/zinc/13/89/03/583138903.db2.gz MADDXKPCKKYBMS-QMMMGPOBSA-N -1 0 189.211 -0.404 20 0 ABADRM CCCO[N-]C(=O)[C@@]1(O)CCOC1 844090311 583139320 /nfs/dbraw/zinc/13/93/20/583139320.db2.gz MADDXKPCKKYBMS-MRVPVSSYSA-N -1 0 189.211 -0.404 20 0 ABADRM CCCO[N-]C(=O)C(C)(C)C(N)=O 844087446 583139367 /nfs/dbraw/zinc/13/93/67/583139367.db2.gz RWBAQVDSLXEGRK-UHFFFAOYSA-N -1 0 188.227 -0.044 20 0 ABADRM CCNC(=O)NCC(=O)[N-]OCC 844282375 583139735 /nfs/dbraw/zinc/13/97/35/583139735.db2.gz UTUPFHNARDNZJF-UHFFFAOYSA-N -1 0 189.215 -0.627 20 0 ABADRM CCO[N-]C(=O)CNC(=S)NC 844594168 583143621 /nfs/dbraw/zinc/14/36/21/583143621.db2.gz SUODQQDLQRRZLL-UHFFFAOYSA-N -1 0 191.256 -0.852 20 0 ABADRM CCO[N-]C(=O)CNC(=O)N(C)C 844779476 583147759 /nfs/dbraw/zinc/14/77/59/583147759.db2.gz ITIDNIIITHXMOM-UHFFFAOYSA-N -1 0 189.215 -0.675 20 0 ABADRM CO[N-]C(=O)Cc1nonc1C 845155558 583148949 /nfs/dbraw/zinc/14/89/49/583148949.db2.gz OKFHSDKGVVADCO-UHFFFAOYSA-N -1 0 171.156 -0.402 20 0 ABADRM CCO[N-]C(=O)Cc1nonc1C 845141962 583148982 /nfs/dbraw/zinc/14/89/82/583148982.db2.gz YYVKFMZIJARZEX-UHFFFAOYSA-N -1 0 185.183 -0.012 20 0 ABADRM CCO[N-]C(=O)CNc1cnccn1 845716201 583151473 /nfs/dbraw/zinc/15/14/73/583151473.db2.gz SXDURUUMLNKLQJ-UHFFFAOYSA-N -1 0 196.210 -0.044 20 0 ABADRM CCO[N-]C(=O)CNc1ncccn1 845713402 583151695 /nfs/dbraw/zinc/15/16/95/583151695.db2.gz JTTWPDRTHLFRJN-UHFFFAOYSA-N -1 0 196.210 -0.044 20 0 ABADRM COC/C(C)=C/C(=O)NCC(=O)[O-] 846112795 583152857 /nfs/dbraw/zinc/15/28/57/583152857.db2.gz GCLCFJWLMLFSIR-ZZXKWVIFSA-N -1 0 187.195 -0.220 20 0 ABADRM COC/C(C)=C\C(=O)NCC(=O)[O-] 846112794 583153075 /nfs/dbraw/zinc/15/30/75/583153075.db2.gz GCLCFJWLMLFSIR-UTCJRWHESA-N -1 0 187.195 -0.220 20 0 ABADRM C/C=C\C(=O)NCC(=O)[N-]OCC 846499379 583154285 /nfs/dbraw/zinc/15/42/85/583154285.db2.gz PSOIUJMJFDOBSQ-HYXAFXHYSA-N -1 0 186.211 -0.254 20 0 ABADRM CCO[N-]C(=O)CNC(=O)C(F)F 846499147 583154525 /nfs/dbraw/zinc/15/45/25/583154525.db2.gz MFZYDSWVGNIZQJ-UHFFFAOYSA-N -1 0 196.153 -0.565 20 0 ABADRM C/C=C/C(=O)NCC(=O)[N-]OCC 846499378 583154665 /nfs/dbraw/zinc/15/46/65/583154665.db2.gz PSOIUJMJFDOBSQ-HWKANZROSA-N -1 0 186.211 -0.254 20 0 ABADRM CCO[N-]C(=O)CNC(=O)C(C)C 846495425 583154675 /nfs/dbraw/zinc/15/46/75/583154675.db2.gz ADIFOKAYSDNKFB-UHFFFAOYSA-N -1 0 188.227 -0.174 20 0 ABADRM CC(C)(CO)C(=O)[N-]OCCO 847756692 583164655 /nfs/dbraw/zinc/16/46/55/583164655.db2.gz LRPZCBDYVSAFOC-UHFFFAOYSA-N -1 0 177.200 -0.955 20 0 ABADRM COCCO[N-]C(=O)C(C)(C)CO 847547867 583162583 /nfs/dbraw/zinc/16/25/83/583162583.db2.gz ARKOLFCFCZCNQL-UHFFFAOYSA-N -1 0 191.227 -0.301 20 0 ABADRM C=C=CCNC(=O)c1cc(=O)[nH][n-]1 848116307 583166815 /nfs/dbraw/zinc/16/68/15/583166815.db2.gz HTHBPKQBDPLPQJ-UHFFFAOYSA-N -1 0 179.179 -0.680 20 0 ABADRM CON(C)C(=O)NC[C@@H](C)C(=O)[O-] 848586042 583170295 /nfs/dbraw/zinc/17/02/95/583170295.db2.gz VRHBTERWEVPYMG-RXMQYKEDSA-N -1 0 190.199 -0.090 20 0 ABADRM CON(C)C(=O)NC[C@H](C)C(=O)[O-] 848586049 583170365 /nfs/dbraw/zinc/17/03/65/583170365.db2.gz VRHBTERWEVPYMG-YFKPBYRVSA-N -1 0 190.199 -0.090 20 0 ABADRM CO[N-]C(=O)C(C)(C)n1ccc(N)n1 852857119 583213623 /nfs/dbraw/zinc/21/36/23/583213623.db2.gz ZREPYNLHHPBQSK-UHFFFAOYSA-N -1 0 198.226 -0.122 20 0 ABADRM CON(C)C(=O)[C@](C)(OC)C(=O)[O-] 852953006 583214803 /nfs/dbraw/zinc/21/48/03/583214803.db2.gz ZILQWCGTWVJYMF-ZETCQYMHSA-N -1 0 191.183 -0.504 20 0 ABADRM CON(C)C(=O)[C@@](C)(OC)C(=O)[O-] 852953005 583214989 /nfs/dbraw/zinc/21/49/89/583214989.db2.gz ZILQWCGTWVJYMF-SSDOTTSWSA-N -1 0 191.183 -0.504 20 0 ABADRM CNC(=O)C(=O)[N-]OCC1CCC1 853871259 583233695 /nfs/dbraw/zinc/23/36/95/583233695.db2.gz XEOFKVSESQNJSD-UHFFFAOYSA-N -1 0 186.211 -0.420 20 0 ABADRM CC(C)O[N-]C(=O)[C@@H]1CCNC1=O 854754823 583240501 /nfs/dbraw/zinc/24/05/01/583240501.db2.gz WACNKUMUXTZREJ-ZCFIWIBFSA-N -1 0 186.211 -0.421 20 0 ABADRM CC(C)O[N-]C(=O)[C@H]1CC(=O)N1 854753202 583239309 /nfs/dbraw/zinc/23/93/09/583239309.db2.gz ACNHHSVTKAWWLC-RXMQYKEDSA-N -1 0 172.184 -0.669 20 0 ABADRM O=C([N-]OC1CCC1)[C@H]1CCNC1=O 854752602 583239537 /nfs/dbraw/zinc/23/95/37/583239537.db2.gz GXQVBJLPBZJAQU-ZETCQYMHSA-N -1 0 198.222 -0.277 20 0 ABADRM CC(C)O[N-]C(=O)[C@@H]1CC(=O)N1 854753207 583239552 /nfs/dbraw/zinc/23/95/52/583239552.db2.gz ACNHHSVTKAWWLC-YFKPBYRVSA-N -1 0 172.184 -0.669 20 0 ABADRM O=C([N-]OC1CCC1)[C@@H]1CCNC1=O 854752601 583239798 /nfs/dbraw/zinc/23/97/98/583239798.db2.gz GXQVBJLPBZJAQU-SSDOTTSWSA-N -1 0 198.222 -0.277 20 0 ABADRM CC(C)O[N-]C(=O)[C@H]1CCNC1=O 854754822 583240655 /nfs/dbraw/zinc/24/06/55/583240655.db2.gz WACNKUMUXTZREJ-LURJTMIESA-N -1 0 186.211 -0.421 20 0 ABADRM CCC(=O)[N-]S(=O)(=O)N(C)CC 113106271 583245768 /nfs/dbraw/zinc/24/57/68/583245768.db2.gz CMRRVGVNAJJWSF-UHFFFAOYSA-N -1 0 194.256 -0.291 20 0 ABADRM O=C1C[C@H](C(=O)[N-]OCC2CCC2)N1 856344662 583256844 /nfs/dbraw/zinc/25/68/44/583256844.db2.gz RVWXXAYXWHODFH-SSDOTTSWSA-N -1 0 198.222 -0.277 20 0 ABADRM O=C1C[C@@H](C(=O)[N-]OCC2CCC2)N1 856344663 583256858 /nfs/dbraw/zinc/25/68/58/583256858.db2.gz RVWXXAYXWHODFH-ZETCQYMHSA-N -1 0 198.222 -0.277 20 0 ABADRM CO[C@H](C)C(=O)[N-]OC(C)(C)CO 857285305 583263315 /nfs/dbraw/zinc/26/33/15/583263315.db2.gz YJKWGCAQNYECMK-ZCFIWIBFSA-N -1 0 191.227 -0.160 20 0 ABADRM COCC(=O)[N-]OC(C)(C)CO 857286676 583263410 /nfs/dbraw/zinc/26/34/10/583263410.db2.gz GDKVSDZGCJISBV-UHFFFAOYSA-N -1 0 177.200 -0.549 20 0 ABADRM CO[C@@H](C)C(=O)[N-]OC(C)(C)CO 857285304 583263879 /nfs/dbraw/zinc/26/38/79/583263879.db2.gz YJKWGCAQNYECMK-LURJTMIESA-N -1 0 191.227 -0.160 20 0 ABADRM O=C(CO)[N-]OCC(F)(F)F 857472724 583264274 /nfs/dbraw/zinc/26/42/74/583264274.db2.gz XZHVMXUCJAENJI-UHFFFAOYSA-N -1 0 173.090 -0.411 20 0 ABADRM CONC(=O)CC1(O)CCC1 857436012 583264321 /nfs/dbraw/zinc/26/43/21/583264321.db2.gz QOPWIUTZVWEBOX-UHFFFAOYSA-N -1 0 159.185 -0.031 20 0 ABADRM CONC(=O)Cc1cn(C)nc1C 857436283 583264402 /nfs/dbraw/zinc/26/44/02/583264402.db2.gz VSBKXLHELYKRIA-UHFFFAOYSA-N -1 0 183.211 -0.051 20 0 ABADRM O=C(N[C@@H]1C=CCC1)c1n[nH]c(=O)[n-]1 857307787 583264418 /nfs/dbraw/zinc/26/44/18/583264418.db2.gz BIDMUTMPVLXKNN-RXMQYKEDSA-N -1 0 194.194 -0.041 20 0 ABADRM COCC(=O)[N-]O[C@@H](CO)C(C)C 857288621 583264428 /nfs/dbraw/zinc/26/44/28/583264428.db2.gz ZJZCXURMMDTDOW-ZETCQYMHSA-N -1 0 191.227 -0.303 20 0 ABADRM COCC(=O)[N-]O[C@H](CO)C(C)C 857288620 583264435 /nfs/dbraw/zinc/26/44/35/583264435.db2.gz ZJZCXURMMDTDOW-SSDOTTSWSA-N -1 0 191.227 -0.303 20 0 ABADRM O=C(N[C@H]1C=CCC1)c1n[nH]c(=O)[n-]1 857307788 583264438 /nfs/dbraw/zinc/26/44/38/583264438.db2.gz BIDMUTMPVLXKNN-YFKPBYRVSA-N -1 0 194.194 -0.041 20 0 ABADRM CO[N-]C(=O)[C@@H](O)c1ccccn1 857436369 583264445 /nfs/dbraw/zinc/26/44/45/583264445.db2.gz ZHNZOCXLOLIWLB-ZETCQYMHSA-N -1 0 182.179 -0.207 20 0 ABADRM CCO[N-]C(=O)[C@]1(O)CCOC1 857435410 583264463 /nfs/dbraw/zinc/26/44/63/583264463.db2.gz AIOHZYJHMWSSPL-ZETCQYMHSA-N -1 0 175.184 -0.795 20 0 ABADRM CCO[N-]C(=O)[C@@]1(O)CCOC1 857435409 583264498 /nfs/dbraw/zinc/26/44/98/583264498.db2.gz AIOHZYJHMWSSPL-SSDOTTSWSA-N -1 0 175.184 -0.795 20 0 ABADRM CCOCC(=O)[N-]OC(C)(C)CO 857287989 583264734 /nfs/dbraw/zinc/26/47/34/583264734.db2.gz UHCQXODMPGSZNL-UHFFFAOYSA-N -1 0 191.227 -0.158 20 0 ABADRM CO[N-]C(=O)[C@H](O)c1ccccn1 857436368 583264900 /nfs/dbraw/zinc/26/49/00/583264900.db2.gz ZHNZOCXLOLIWLB-SSDOTTSWSA-N -1 0 182.179 -0.207 20 0 ABADRM COC(=O)NCC(=O)[N-]OC(C)C 857522404 583265472 /nfs/dbraw/zinc/26/54/72/583265472.db2.gz HPUZQUVZXCETRR-UHFFFAOYSA-N -1 0 190.199 -0.201 20 0 ABADRM CC(C)O[N-]C(=O)[C@@]1(O)CCOC1 857522999 583265549 /nfs/dbraw/zinc/26/55/49/583265549.db2.gz USIDDVQOQYROHU-MRVPVSSYSA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)O[N-]C(=O)[C@]1(O)CCOC1 857523000 583265594 /nfs/dbraw/zinc/26/55/94/583265594.db2.gz USIDDVQOQYROHU-QMMMGPOBSA-N -1 0 189.211 -0.406 20 0 ABADRM O=C(CO)[N-]OC1CCC1 857522561 583265829 /nfs/dbraw/zinc/26/58/29/583265829.db2.gz LDHXOBAWWQMBDK-UHFFFAOYSA-N -1 0 145.158 -0.421 20 0 ABADRM CC(C)O[N-]C(=O)[C@H](C)O 857522790 583265842 /nfs/dbraw/zinc/26/58/42/583265842.db2.gz PPYLDXMGDSUUPC-YFKPBYRVSA-N -1 0 147.174 -0.177 20 0 ABADRM COC[C@](C)(O)C(=O)[N-]OC(C)C 857522326 583265875 /nfs/dbraw/zinc/26/58/75/583265875.db2.gz GBUKFUFPKOAKNE-QMMMGPOBSA-N -1 0 191.227 -0.160 20 0 ABADRM CNC(=O)NCC(=O)[N-]OC(C)C 857522160 583265947 /nfs/dbraw/zinc/26/59/47/583265947.db2.gz CZOSEMRIGNBALK-UHFFFAOYSA-N -1 0 189.215 -0.628 20 0 ABADRM COC[C@@](C)(O)C(=O)[N-]OC(C)C 857522324 583265979 /nfs/dbraw/zinc/26/59/79/583265979.db2.gz GBUKFUFPKOAKNE-MRVPVSSYSA-N -1 0 191.227 -0.160 20 0 ABADRM CC(C)O[N-]C(=O)[C@@H](C)O 857522788 583265981 /nfs/dbraw/zinc/26/59/81/583265981.db2.gz PPYLDXMGDSUUPC-RXMQYKEDSA-N -1 0 147.174 -0.177 20 0 ABADRM O=C(Cn1cnnn1)[N-]OC1CCC1 857523111 583266010 /nfs/dbraw/zinc/26/60/10/583266010.db2.gz XEZNWHVQPUUAGV-UHFFFAOYSA-N -1 0 197.198 -0.727 20 0 ABADRM CCO[N-]C(=O)[C@H]1CCOC(=O)N1 858262308 583268412 /nfs/dbraw/zinc/26/84/12/583268412.db2.gz KRALJJBCSIMUID-RXMQYKEDSA-N -1 0 188.183 -0.447 20 0 ABADRM CCO[N-]C(=O)[C@@H](NC=O)C(C)C 858263342 583268574 /nfs/dbraw/zinc/26/85/74/583268574.db2.gz XJUXSQBAUQBQSV-ZETCQYMHSA-N -1 0 188.227 -0.175 20 0 ABADRM C=CC(=O)N(C)CC(=O)[N-]OCC 858261969 583268720 /nfs/dbraw/zinc/26/87/20/583268720.db2.gz FQFLUAXUGASZDR-UHFFFAOYSA-N -1 0 186.211 -0.302 20 0 ABADRM CCO[N-]C(=O)[C@@H]1CCOC(=O)N1 858262309 583268762 /nfs/dbraw/zinc/26/87/62/583268762.db2.gz KRALJJBCSIMUID-YFKPBYRVSA-N -1 0 188.183 -0.447 20 0 ABADRM CCO[N-]C(=O)c1cc(=O)[nH]cn1 858263329 583268865 /nfs/dbraw/zinc/26/88/65/583268865.db2.gz WWEJNYDTJJECAE-UHFFFAOYSA-N -1 0 183.167 -0.137 20 0 ABADRM CO[N-]C(=O)[C@H]1CCOC(=O)N1 858300332 583269581 /nfs/dbraw/zinc/26/95/81/583269581.db2.gz LWWOMFCBMOAIBJ-SCSAIBSYSA-N -1 0 174.156 -0.838 20 0 ABADRM C=CC(=O)N(C)CC(=O)[N-]OC 858299629 583269893 /nfs/dbraw/zinc/26/98/93/583269893.db2.gz AHPFMEWQPPITMS-UHFFFAOYSA-N -1 0 172.184 -0.692 20 0 ABADRM CO[N-]C(=O)[C@@H](NC=O)C(C)C 858299630 583270200 /nfs/dbraw/zinc/27/02/00/583270200.db2.gz AIGAOHILVTUSNR-LURJTMIESA-N -1 0 174.200 -0.565 20 0 ABADRM CO[N-]C(=O)Cn1nccc1C 858300937 583270203 /nfs/dbraw/zinc/27/02/03/583270203.db2.gz VBLAIBSTMJIWBN-UHFFFAOYSA-N -1 0 169.184 -0.131 20 0 ABADRM CO[N-]C(=O)[C@@H]1CCOC(=O)N1 858300331 583270380 /nfs/dbraw/zinc/27/03/80/583270380.db2.gz LWWOMFCBMOAIBJ-BYPYZUCNSA-N -1 0 174.156 -0.838 20 0 ABADRM CC1(C)C(=O)NCCN1C(=O)[O-] 116721258 583279325 /nfs/dbraw/zinc/27/93/25/583279325.db2.gz TVUHWUVXNXDLDS-UHFFFAOYSA-N -1 0 172.184 -0.125 20 0 ABADRM COC1CN(C(=O)[O-])C1 117579119 583285640 /nfs/dbraw/zinc/28/56/40/583285640.db2.gz OGUNWQBVMSDHJJ-UHFFFAOYSA-N -1 0 131.131 -0.005 20 0 ABADRM COC(=O)[C@@H]1COCCN1C(=O)[O-] 117952248 583290818 /nfs/dbraw/zinc/29/08/18/583290818.db2.gz CVPMMNDNCCACTD-YFKPBYRVSA-N -1 0 189.167 -0.462 20 0 ABADRM Cc1ccnn1CC(=O)[N-]OCCO 860939596 583291233 /nfs/dbraw/zinc/29/12/33/583291233.db2.gz ZDLJRSCSEDZOQV-UHFFFAOYSA-N -1 0 199.210 -0.768 20 0 ABADRM COC(=O)[C@H]1COCCN1C(=O)[O-] 117952251 583291319 /nfs/dbraw/zinc/29/13/19/583291319.db2.gz CVPMMNDNCCACTD-RXMQYKEDSA-N -1 0 189.167 -0.462 20 0 ABADRM CNC(=O)[C@@H](C)NC(=O)[O-] 13537694 583293101 /nfs/dbraw/zinc/29/31/01/583293101.db2.gz RYMNHXXGYVGQCF-GSVOUGTGSA-N -1 0 146.146 -0.612 20 0 ABADRM O=C([N-]N1CCOC1=O)C(F)F 862694260 583301353 /nfs/dbraw/zinc/30/13/53/583301353.db2.gz AIXRFQFABUTRPN-UHFFFAOYSA-N -1 0 180.110 -0.265 20 0 ABADRM CC(=O)CCC(=O)NCCC(=O)[O-] 203584613 583303189 /nfs/dbraw/zinc/30/31/89/583303189.db2.gz SPCNHVNDLRXPND-UHFFFAOYSA-N -1 0 187.195 -0.054 20 0 ABADRM CCO[N-]C(=O)Cc1nc[nH]n1 864689912 583320646 /nfs/dbraw/zinc/32/06/46/583320646.db2.gz OWLPYNVWZQVRRM-UHFFFAOYSA-N -1 0 170.172 -0.585 20 0 ABADRM CCO[N-]C(=O)[C@@H]1CCCNC1=O 864689520 583320817 /nfs/dbraw/zinc/32/08/17/583320817.db2.gz MRWCKNAUHHKIST-ZCFIWIBFSA-N -1 0 186.211 -0.420 20 0 ABADRM CCO[N-]C(=O)[C@H]1CCCNC1=O 864689519 583321181 /nfs/dbraw/zinc/32/11/81/583321181.db2.gz MRWCKNAUHHKIST-LURJTMIESA-N -1 0 186.211 -0.420 20 0 ABADRM CC[C@@]1(C(=O)[N-]OC)CCNC1=O 864748682 583321991 /nfs/dbraw/zinc/32/19/91/583321991.db2.gz QGIQUSZEWFSQBI-MRVPVSSYSA-N -1 0 186.211 -0.420 20 0 ABADRM CO[N-]C(=O)[C@@H]1CCCNC1=O 864747345 583322142 /nfs/dbraw/zinc/32/21/42/583322142.db2.gz CCMUZSPEJQVZPN-RXMQYKEDSA-N -1 0 172.184 -0.810 20 0 ABADRM CO[N-]C(=O)[C@H]1CCCNC1=O 864747351 583322214 /nfs/dbraw/zinc/32/22/14/583322214.db2.gz CCMUZSPEJQVZPN-YFKPBYRVSA-N -1 0 172.184 -0.810 20 0 ABADRM CC[C@]1(C(=O)[N-]OC)CCNC1=O 864748684 583322217 /nfs/dbraw/zinc/32/22/17/583322217.db2.gz QGIQUSZEWFSQBI-QMMMGPOBSA-N -1 0 186.211 -0.420 20 0 ABADRM NS(=O)(=O)c1occc1C(=O)[O-] 205028413 583322268 /nfs/dbraw/zinc/32/22/68/583322268.db2.gz RFLDXOQAAPGVCJ-UHFFFAOYSA-N -1 0 191.164 -0.375 20 0 ABADRM O=C([O-])NCCN1C(=O)CCC1=O 205781805 583329059 /nfs/dbraw/zinc/32/90/59/583329059.db2.gz HITHLYIIGOFHMQ-UHFFFAOYSA-N -1 0 186.167 -0.597 20 0 ABADRM CCOC(C)(C)C(=O)[N-]OCCO 867495598 583333454 /nfs/dbraw/zinc/33/34/54/583333454.db2.gz ICACRDBZHJKBFC-UHFFFAOYSA-N -1 0 191.227 -0.158 20 0 ABADRM O=C(Cc1nc[nH]n1)[N-]OCC1CC1 868554972 583337220 /nfs/dbraw/zinc/33/72/20/583337220.db2.gz WRZVVGCHUANHKQ-UHFFFAOYSA-N -1 0 196.210 -0.195 20 0 ABADRM COC(=O)c1ncn(CC(=O)[O-])n1 122173367 583337351 /nfs/dbraw/zinc/33/73/51/583337351.db2.gz TVPRPXLZAZXAQJ-UHFFFAOYSA-N -1 0 185.139 -0.851 20 0 ABADRM CC(C)O[N-]C(=O)Cc1nc[nH]n1 868659322 583338639 /nfs/dbraw/zinc/33/86/39/583338639.db2.gz VWHRRYWZKDJGRX-UHFFFAOYSA-N -1 0 184.199 -0.197 20 0 ABADRM CC(C)O[N-]C(=O)Cn1cnc(N)n1 868658882 583338798 /nfs/dbraw/zinc/33/87/98/583338798.db2.gz MCKJQNZTSAOCAX-UHFFFAOYSA-N -1 0 199.214 -0.684 20 0 ABADRM O=C(Cc1nc[nH]n1)[N-]OC1CCC1 868658661 583338960 /nfs/dbraw/zinc/33/89/60/583338960.db2.gz CNLSKPJWAKCURP-UHFFFAOYSA-N -1 0 196.210 -0.053 20 0 ABADRM CCCO[N-]C(=O)Cn1cnc(N)n1 869085210 583339917 /nfs/dbraw/zinc/33/99/17/583339917.db2.gz XRWMWDYLYZKCEC-UHFFFAOYSA-N -1 0 199.214 -0.682 20 0 ABADRM COC/C=C/C(=O)[N-]S(C)(=O)=O 870110950 583345215 /nfs/dbraw/zinc/34/52/15/583345215.db2.gz PDICUCPQCXOLPC-ONEGZZNKSA-N -1 0 193.224 -0.735 20 0 ABADRM COC/C=C\C(=O)[N-]S(C)(=O)=O 870110949 583345240 /nfs/dbraw/zinc/34/52/40/583345240.db2.gz PDICUCPQCXOLPC-ARJAWSKDSA-N -1 0 193.224 -0.735 20 0 ABADRM CO[N-]C(=O)[C@]1(N)CC1(F)F 870862254 583349383 /nfs/dbraw/zinc/34/93/83/583349383.db2.gz MNWLBKDJWFAYTH-SCSAIBSYSA-N -1 0 166.127 -0.600 20 0 ABADRM CO[N-]C(=O)[C@@]1(N)CC1(F)F 870862250 583349399 /nfs/dbraw/zinc/34/93/99/583349399.db2.gz MNWLBKDJWFAYTH-BYPYZUCNSA-N -1 0 166.127 -0.600 20 0 ABADRM O=C([O-])CNC(=O)C1=COCC1 123551876 583350612 /nfs/dbraw/zinc/35/06/12/583350612.db2.gz QHJWCJNABLZBNS-UHFFFAOYSA-N -1 0 171.152 -0.509 20 0 ABADRM O=C([O-])CNC(=O)C1=COCCC1 123556974 583351652 /nfs/dbraw/zinc/35/16/52/583351652.db2.gz OBSBTDNOOJVPAW-UHFFFAOYSA-N -1 0 185.179 -0.119 20 0 ABADRM O=C([O-])CCNC(=O)C1=COCC1 123643163 583351685 /nfs/dbraw/zinc/35/16/85/583351685.db2.gz VXAPYQCJXNYSHW-UHFFFAOYSA-N -1 0 185.179 -0.119 20 0 ABADRM O=C([O-])CCNC(=O)c1ncccn1 123651361 583352274 /nfs/dbraw/zinc/35/22/74/583352274.db2.gz JQRHYQZAXALXPG-UHFFFAOYSA-N -1 0 195.178 -0.319 20 0 ABADRM CN(CC(=O)[O-])C(=O)C1=COCC1 123593973 583352300 /nfs/dbraw/zinc/35/23/00/583352300.db2.gz LAOYQBGVFNSZMM-UHFFFAOYSA-N -1 0 185.179 -0.166 20 0 ABADRM CC(=O)c1cc(=O)n([C@@H](C)CO)[n-]1 871959865 583356913 /nfs/dbraw/zinc/35/69/13/583356913.db2.gz ZEXUFUPPAQEVNJ-YFKPBYRVSA-N -1 0 184.195 -0.456 20 0 ABADRM CCC1=NN(CCO)C(=O)[C@H]1F 871939900 583357293 /nfs/dbraw/zinc/35/72/93/583357293.db2.gz JXVXXAOKDGFJPT-LURJTMIESA-N -1 0 174.175 -0.075 20 0 ABADRM CCC1=NN(CCO)C(=O)[C@@H]1F 871939901 583357369 /nfs/dbraw/zinc/35/73/69/583357369.db2.gz JXVXXAOKDGFJPT-ZCFIWIBFSA-N -1 0 174.175 -0.075 20 0 ABADRM CC(=O)c1cc(=O)n([C@H](C)CO)[n-]1 871959863 583358183 /nfs/dbraw/zinc/35/81/83/583358183.db2.gz ZEXUFUPPAQEVNJ-RXMQYKEDSA-N -1 0 184.195 -0.456 20 0 ABADRM CC(=O)c1cc(=O)n(C[C@H](C)O)[n-]1 871956320 583358192 /nfs/dbraw/zinc/35/81/92/583358192.db2.gz OZVAEMDLNHULRH-YFKPBYRVSA-N -1 0 184.195 -0.456 20 0 ABADRM CC(=O)c1cc(=O)n(C[C@@H](C)O)[n-]1 871956319 583358215 /nfs/dbraw/zinc/35/82/15/583358215.db2.gz OZVAEMDLNHULRH-RXMQYKEDSA-N -1 0 184.195 -0.456 20 0 ABADRM Cn1ccc(C[NH2+]CCC(=O)[O-])n1 123953200 583358890 /nfs/dbraw/zinc/35/88/90/583358890.db2.gz ANPRNXXQXYERTI-UHFFFAOYSA-N -1 0 183.211 -0.016 20 0 ABADRM C[C@@H]([NH2+]Cc1ccn(C)n1)C(=O)[O-] 123953676 583358907 /nfs/dbraw/zinc/35/89/07/583358907.db2.gz GNDWTNHUUBMKRX-ZCFIWIBFSA-N -1 0 183.211 -0.017 20 0 ABADRM C[C@H]([NH2+]Cc1ccn(C)n1)C(=O)[O-] 123953479 583359051 /nfs/dbraw/zinc/35/90/51/583359051.db2.gz GNDWTNHUUBMKRX-LURJTMIESA-N -1 0 183.211 -0.017 20 0 ABADRM CC(=O)c1cc(=O)n(CC(C)(C)O)[n-]1 871962835 583359057 /nfs/dbraw/zinc/35/90/57/583359057.db2.gz HMZHHIJOCIVPOF-UHFFFAOYSA-N -1 0 198.222 -0.065 20 0 ABADRM CC[C@H](O)Cn1[n-]c(C(C)=O)cc1=O 871961954 583359175 /nfs/dbraw/zinc/35/91/75/583359175.db2.gz WAXWBXMMPCWKAY-ZETCQYMHSA-N -1 0 198.222 -0.065 20 0 ABADRM CC[C@@H](O)Cn1[n-]c(C(C)=O)cc1=O 871961953 583359488 /nfs/dbraw/zinc/35/94/88/583359488.db2.gz WAXWBXMMPCWKAY-SSDOTTSWSA-N -1 0 198.222 -0.065 20 0 ABADRM C[C@@H](NC(=O)C1=COCC1)C(=O)[O-] 123972385 583360114 /nfs/dbraw/zinc/36/01/14/583360114.db2.gz YGKHHEXHZQWFGM-RXMQYKEDSA-N -1 0 185.179 -0.120 20 0 ABADRM C[C@H](NC(=O)c1ncccn1)C(=O)[O-] 123995402 583360188 /nfs/dbraw/zinc/36/01/88/583360188.db2.gz SFYNYJJWWUJPMX-YFKPBYRVSA-N -1 0 195.178 -0.321 20 0 ABADRM C[C@H](NC(=O)C1=COCC1)C(=O)[O-] 123972219 583360302 /nfs/dbraw/zinc/36/03/02/583360302.db2.gz YGKHHEXHZQWFGM-YFKPBYRVSA-N -1 0 185.179 -0.120 20 0 ABADRM C[C@@H](NC(=O)c1ncccn1)C(=O)[O-] 123995654 583360392 /nfs/dbraw/zinc/36/03/92/583360392.db2.gz SFYNYJJWWUJPMX-RXMQYKEDSA-N -1 0 195.178 -0.321 20 0 ABADRM COCCN(C(C)=O)[C@@H](C)C(=O)[O-] 872324930 583361926 /nfs/dbraw/zinc/36/19/26/583361926.db2.gz VKYUIHHRECEZBX-LURJTMIESA-N -1 0 189.211 -0.046 20 0 ABADRM CC(=O)N(CCO)[C@H](C)CC(=O)[O-] 872324940 583361940 /nfs/dbraw/zinc/36/19/40/583361940.db2.gz VPGMDZUDWKZVAG-ZCFIWIBFSA-N -1 0 189.211 -0.310 20 0 ABADRM COCCN(C(C)=O)[C@H](C)C(=O)[O-] 872324931 583361946 /nfs/dbraw/zinc/36/19/46/583361946.db2.gz VKYUIHHRECEZBX-ZCFIWIBFSA-N -1 0 189.211 -0.046 20 0 ABADRM CC(=O)N(CCO)[C@@H](C)CC(=O)[O-] 872324939 583362089 /nfs/dbraw/zinc/36/20/89/583362089.db2.gz VPGMDZUDWKZVAG-LURJTMIESA-N -1 0 189.211 -0.310 20 0 ABADRM CCO[N-]C(=O)CNCc1ccon1 873132858 583370784 /nfs/dbraw/zinc/37/07/84/583370784.db2.gz IKNXFVGINWBIEY-UHFFFAOYSA-N -1 0 199.210 -0.168 20 0 ABADRM CCO[N-]C(=O)[C@]1(C)CCNC1=O 873913221 583376948 /nfs/dbraw/zinc/37/69/48/583376948.db2.gz PQHFRTIFDJZCMR-MRVPVSSYSA-N -1 0 186.211 -0.420 20 0 ABADRM CON(C)C(=O)CCCc1nnn[n-]1 873907638 583377342 /nfs/dbraw/zinc/37/73/42/583377342.db2.gz CKVVKWIJTJLQTD-UHFFFAOYSA-N -1 0 199.214 -0.458 20 0 ABADRM CCO[N-]C(=O)[C@@]1(C)CCNC1=O 873913222 583377584 /nfs/dbraw/zinc/37/75/84/583377584.db2.gz PQHFRTIFDJZCMR-QMMMGPOBSA-N -1 0 186.211 -0.420 20 0 ABADRM CCO[N-]C(=O)CN1CCOC1=O 873911598 583377901 /nfs/dbraw/zinc/37/79/01/583377901.db2.gz CKIOYTBTNGWURW-UHFFFAOYSA-N -1 0 188.183 -0.494 20 0 ABADRM CO[N-]C(=O)[C@]1(C)CCNC1=O 873946553 583378366 /nfs/dbraw/zinc/37/83/66/583378366.db2.gz VILUJHWVGSRTIL-SSDOTTSWSA-N -1 0 172.184 -0.810 20 0 ABADRM CO[N-]C(=O)[C@@]1(C)CCNC1=O 873946554 583378573 /nfs/dbraw/zinc/37/85/73/583378573.db2.gz VILUJHWVGSRTIL-ZETCQYMHSA-N -1 0 172.184 -0.810 20 0 ABADRM CN(C)S(=O)(=O)CCCC(=O)[O-] 20245207 583379690 /nfs/dbraw/zinc/37/96/90/583379690.db2.gz FQLFITPRWYIQLD-UHFFFAOYSA-N -1 0 195.240 -0.257 20 0 ABADRM CCNS(=O)(=O)CCCC(=O)[O-] 20244752 583380688 /nfs/dbraw/zinc/38/06/88/583380688.db2.gz GNSGBRAEGJMUJC-UHFFFAOYSA-N -1 0 195.240 -0.210 20 0 ABADRM C[C@H](C(=O)NCC(=O)[O-])n1cncn1 20258573 583381108 /nfs/dbraw/zinc/38/11/08/583381108.db2.gz QJWQCCVYOLJWSN-RXMQYKEDSA-N -1 0 198.182 -0.960 20 0 ABADRM CCO[N-]C(=O)Cn1ccccc1=O 875676034 583385248 /nfs/dbraw/zinc/38/52/48/583385248.db2.gz HXUQVRNNHDTSBA-UHFFFAOYSA-N -1 0 196.206 -0.084 20 0 ABADRM CO[N-]C(=O)[C@H](O)C1CC1 21408085 583385800 /nfs/dbraw/zinc/38/58/00/583385800.db2.gz SPWRKIWQJLQTRI-RXMQYKEDSA-N -1 0 145.158 -0.565 20 0 ABADRM CO[N-]C(=O)[C@@H](O)C1CC1 21408083 583385885 /nfs/dbraw/zinc/38/58/85/583385885.db2.gz SPWRKIWQJLQTRI-YFKPBYRVSA-N -1 0 145.158 -0.565 20 0 ABADRM C[C@@H]1C[C@@H]1C(=O)N[C@@H](CO)C(=O)[O-] 22143640 583393867 /nfs/dbraw/zinc/39/38/67/583393867.db2.gz ZJBINHWQWYSCCN-SRQIZXRXSA-N -1 0 187.195 -0.796 20 0 ABADRM CC(C)CC(=O)N[C@@H](CO)C(=O)[O-] 22144370 583394038 /nfs/dbraw/zinc/39/40/38/583394038.db2.gz OAUYPLLUUWNBET-LURJTMIESA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)CC(=O)N[C@H](CO)C(=O)[O-] 22144372 583394071 /nfs/dbraw/zinc/39/40/71/583394071.db2.gz OAUYPLLUUWNBET-ZCFIWIBFSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@H]1C[C@@H]1C(=O)N[C@@H](CO)C(=O)[O-] 22143643 583394334 /nfs/dbraw/zinc/39/43/34/583394334.db2.gz ZJBINHWQWYSCCN-ZLUOBGJFSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@H]1C[C@H]1C(=O)N[C@@H](CO)C(=O)[O-] 22143649 583394558 /nfs/dbraw/zinc/39/45/58/583394558.db2.gz ZJBINHWQWYSCCN-JKUQZMGJSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@@H]1C[C@H]1C(=O)N[C@@H](CO)C(=O)[O-] 22143646 583394710 /nfs/dbraw/zinc/39/47/10/583394710.db2.gz ZJBINHWQWYSCCN-PBXRRBTRSA-N -1 0 187.195 -0.796 20 0 ABADRM Cn1ncnc1NC(=O)CCC(=O)[O-] 127075481 583409700 /nfs/dbraw/zinc/40/97/00/583409700.db2.gz WVGJCIJNIJYUPG-UHFFFAOYSA-N -1 0 198.182 -0.382 20 0 ABADRM C[C@H](CC(N)=O)[N-]C(=O)C(F)(F)F 128237091 583425694 /nfs/dbraw/zinc/42/56/94/583425694.db2.gz FBUZSRIFDWMCRC-GSVOUGTGSA-N -1 0 198.144 -0.071 20 0 ABADRM C[C@@H](CC(N)=O)[N-]C(=O)C(F)(F)F 128236822 583425792 /nfs/dbraw/zinc/42/57/92/583425792.db2.gz FBUZSRIFDWMCRC-VKHMYHEASA-N -1 0 198.144 -0.071 20 0 ABADRM C/C=C/C=C\C(=O)N[C@H](CO)C(=O)[O-] 211128930 583439002 /nfs/dbraw/zinc/43/90/02/583439002.db2.gz BJMLCBGPYQZBDO-NRFBBEHASA-N -1 0 199.206 -0.320 20 0 ABADRM C[C@@H]1CCN1C(=O)c1cc(=O)[nH][n-]1 881480616 583443794 /nfs/dbraw/zinc/44/37/94/583443794.db2.gz YEBHTNOXPZUJAI-RXMQYKEDSA-N -1 0 181.195 -0.517 20 0 ABADRM C[C@H]1CCN1C(=O)c1cc(=O)[nH][n-]1 881480617 583443897 /nfs/dbraw/zinc/44/38/97/583443897.db2.gz YEBHTNOXPZUJAI-YFKPBYRVSA-N -1 0 181.195 -0.517 20 0 ABADRM O=C([O-])c1ncn(CCF)n1 212063906 583448799 /nfs/dbraw/zinc/44/87/99/583448799.db2.gz HPQJIPOPXQPARB-UHFFFAOYSA-N -1 0 159.120 -0.054 20 0 ABADRM CC(=O)NC[C@@H](F)C(=O)[O-] 212036457 583449267 /nfs/dbraw/zinc/44/92/67/583449267.db2.gz JSDGSMARNYHSPC-SCSAIBSYSA-N -1 0 149.121 -0.455 20 0 ABADRM C/C=C\C(=O)N[C@]1(C(=O)[O-])CCOC1 213373062 583458222 /nfs/dbraw/zinc/45/82/22/583458222.db2.gz FGFNOBODABIQSA-PKRMOACSSA-N -1 0 199.206 -0.078 20 0 ABADRM C/C=C\C(=O)N[C@@]1(C(=O)[O-])CCOC1 213373123 583458437 /nfs/dbraw/zinc/45/84/37/583458437.db2.gz FGFNOBODABIQSA-XADBCAIWSA-N -1 0 199.206 -0.078 20 0 ABADRM C/C(=C\CN(C)CC(N)=O)C(=O)[O-] 214586974 583464674 /nfs/dbraw/zinc/46/46/74/583464674.db2.gz LJYUTLGBROPUJL-ZZXKWVIFSA-N -1 0 186.211 -0.566 20 0 ABADRM COCCO[N-]C(=O)Cc1cc[nH]n1 133745589 583473357 /nfs/dbraw/zinc/47/33/57/583473357.db2.gz GQWJYZQPZAOZIP-UHFFFAOYSA-N -1 0 199.210 -0.354 20 0 ABADRM C/C=C\C(=O)N1CCO[C@@H](C(=O)[O-])C1 218884020 583493590 /nfs/dbraw/zinc/49/35/90/583493590.db2.gz YEYFWHFBWKKIMM-SKRYNEFJSA-N -1 0 199.206 -0.126 20 0 ABADRM C[C@@H](C(N)=O)[N@@H+]1CC[C@@H](C(=O)[O-])C1 218290873 583491714 /nfs/dbraw/zinc/49/17/14/583491714.db2.gz FRZFWJVVFKZLQM-NTSWFWBYSA-N -1 0 186.211 -0.733 20 0 ABADRM C[C@H](C(N)=O)[N@@H+]1CC[C@@H](C(=O)[O-])C1 218290916 583491722 /nfs/dbraw/zinc/49/17/22/583491722.db2.gz FRZFWJVVFKZLQM-PHDIDXHHSA-N -1 0 186.211 -0.733 20 0 ABADRM CC1(C(=O)[N-]S(C)(=O)=O)COC1 218559562 583492213 /nfs/dbraw/zinc/49/22/13/583492213.db2.gz SMIZGIQHAHQNMW-UHFFFAOYSA-N -1 0 193.224 -0.901 20 0 ABADRM C/C=C\C(=O)N1CCO[C@H](C(=O)[O-])C1 218883929 583493844 /nfs/dbraw/zinc/49/38/44/583493844.db2.gz YEYFWHFBWKKIMM-XDVGHUOJSA-N -1 0 199.206 -0.126 20 0 ABADRM C[C@H]1C(=O)NCCN1C(=O)[O-] 137565374 583494860 /nfs/dbraw/zinc/49/48/60/583494860.db2.gz XECIKTHGOPQMRL-BYPYZUCNSA-N -1 0 158.157 -0.515 20 0 ABADRM C[C@@H]1C(=O)NCCN1C(=O)[O-] 137565321 583494893 /nfs/dbraw/zinc/49/48/93/583494893.db2.gz XECIKTHGOPQMRL-SCSAIBSYSA-N -1 0 158.157 -0.515 20 0 ABADRM CC[C@H]1C(=O)NCCN1C(=O)[O-] 137570948 583495225 /nfs/dbraw/zinc/49/52/25/583495225.db2.gz XMUOPSDOOUMQFG-YFKPBYRVSA-N -1 0 172.184 -0.125 20 0 ABADRM CC[C@@H]1C(=O)NCCN1C(=O)[O-] 137570869 583495303 /nfs/dbraw/zinc/49/53/03/583495303.db2.gz XMUOPSDOOUMQFG-RXMQYKEDSA-N -1 0 172.184 -0.125 20 0 ABADRM CCO[N-]C(=O)[C@H]1CCC(=O)N1 220073752 583500597 /nfs/dbraw/zinc/50/05/97/583500597.db2.gz VPMCOYMRABDVID-RXMQYKEDSA-N -1 0 172.184 -0.667 20 0 ABADRM CCO[N-]C(=O)Cn1cncn1 220074124 583500738 /nfs/dbraw/zinc/50/07/38/583500738.db2.gz YXLXVKRSNYDVOK-UHFFFAOYSA-N -1 0 170.172 -0.654 20 0 ABADRM CON(C)C(=O)CCNC(=O)[O-] 220101958 583500781 /nfs/dbraw/zinc/50/07/81/583500781.db2.gz WAMUBSAPZCDPSB-UHFFFAOYSA-N -1 0 176.172 -0.336 20 0 ABADRM CCCS(=O)(=O)[N-]C(C)=O 139979414 583505142 /nfs/dbraw/zinc/50/51/42/583505142.db2.gz ZPUNAQZCTUFEAG-UHFFFAOYSA-N -1 0 165.214 -0.138 20 0 ABADRM CN1CCN(C(=O)[O-])CC1=O 139875367 583505223 /nfs/dbraw/zinc/50/52/23/583505223.db2.gz BYGSZEKBOKVYTA-UHFFFAOYSA-N -1 0 158.157 -0.562 20 0 ABADRM CCC(=O)[N-]S(=O)(=O)CCOC 221665506 583505366 /nfs/dbraw/zinc/50/53/66/583505366.db2.gz KNLHGOPTBGGQRX-UHFFFAOYSA-N -1 0 195.240 -0.511 20 0 ABADRM CC(=O)OCCNC(=O)[O-] 140373517 583507290 /nfs/dbraw/zinc/50/72/90/583507290.db2.gz FMGXJAQRZXNGRB-UHFFFAOYSA-N -1 0 147.130 -0.183 20 0 ABADRM CNC(=S)NCCCC(=O)[O-] 222062670 583507388 /nfs/dbraw/zinc/50/73/88/583507388.db2.gz HKGSRAQWHOTALT-UHFFFAOYSA-N -1 0 176.241 -0.055 20 0 ABADRM COCC(=O)O[C@H](C)C(=O)[O-] 221922018 583507551 /nfs/dbraw/zinc/50/75/51/583507551.db2.gz LIBMJWAPVNLXKV-SCSAIBSYSA-N -1 0 162.141 -0.351 20 0 ABADRM Cn1nc(C(=O)[O-])cc1CO 140635740 583508222 /nfs/dbraw/zinc/50/82/22/583508222.db2.gz UMEPYDRSEHLWFU-UHFFFAOYSA-N -1 0 156.141 -0.389 20 0 ABADRM CCOCCC(=O)[N-]S(C)(=O)=O 222872973 583509055 /nfs/dbraw/zinc/50/90/55/583509055.db2.gz IJSYYOQXZAXNAJ-UHFFFAOYSA-N -1 0 195.240 -0.511 20 0 ABADRM CN(CC(=O)[O-])C(=O)CC1COC1 1598403962 991703740 /nfs/dbraw/zinc/70/37/40/991703740.db2.gz BLDIIRLLHQTPPG-UHFFFAOYSA-N -1 0 187.195 -0.434 20 0 ABADRM CCC[C@H](O)C(=O)Nc1nn[n-]n1 1147758036 1443092405 /nfs/dbraw/zinc/09/24/05/1443092405.db2.gz OPGKANDVKBWKKM-BYPYZUCNSA-N -1 0 185.187 -0.701 20 0 ABADRM O=C(Cc1ccco1)Nc1nn[n-]n1 675800454 1443118526 /nfs/dbraw/zinc/11/85/26/1443118526.db2.gz OBOSKWCDUNJKIZ-UHFFFAOYSA-N -1 0 193.166 -0.026 20 0 ABADRM CN(CC(=O)[O-])Cc1cnc(N)cn1 1598412510 991736553 /nfs/dbraw/zinc/73/65/53/991736553.db2.gz AWVNUBBRLZSIGV-UHFFFAOYSA-N -1 0 196.210 -0.425 20 0 ABADRM CN(CC(=O)[O-])Cc1cnon1 1598412532 991738159 /nfs/dbraw/zinc/73/81/59/991738159.db2.gz GBUXIPZFXVUAKD-UHFFFAOYSA-N -1 0 171.156 -0.414 20 0 ABADRM CN(CC(=O)[O-])Cc1ccc(N)nn1 1598412537 991738185 /nfs/dbraw/zinc/73/81/85/991738185.db2.gz HTRPXDFWCDHFCF-UHFFFAOYSA-N -1 0 196.210 -0.425 20 0 ABADRM C[N@H+](CC(=O)[O-])[C@H]1C[C@@H](C(=O)[O-])C1 1598417802 991743668 /nfs/dbraw/zinc/74/36/68/991743668.db2.gz JGQBFCGRPSWPPS-OLQVQODUSA-N -1 0 187.195 -0.134 20 0 ABADRM C[C@H]1C[C@H](C(=O)Nc2nn[n-]n2)CO1 682223583 1443256506 /nfs/dbraw/zinc/25/65/06/1443256506.db2.gz GUFWCEHLNYZACY-WHFBIAKZSA-N -1 0 197.198 -0.437 20 0 ABADRM CN(C(=O)C1(C)CC1)c1nn[n-]n1 892954124 1443360548 /nfs/dbraw/zinc/36/05/48/1443360548.db2.gz CXSIDTPICASIRU-UHFFFAOYSA-N -1 0 181.199 -0.037 20 0 ABADRM CC(C)(C)C(=O)C(=O)Nc1nn[n-]n1 746278255 1443374719 /nfs/dbraw/zinc/37/47/19/1443374719.db2.gz IJFIBTORZNNOBL-UHFFFAOYSA-N -1 0 197.198 -0.247 20 0 ABADRM CCCNC(=O)COCc1nn[n-]n1 1119539422 1443445954 /nfs/dbraw/zinc/44/59/54/1443445954.db2.gz FFOVIRKICSSEKR-UHFFFAOYSA-N -1 0 199.214 -0.758 20 0 ABADRM COCC=CC(=O)N(C)c1nn[n-]n1 912617077 1443462944 /nfs/dbraw/zinc/46/29/44/1443462944.db2.gz DAJKWHSLVLZOES-ONEGZZNKSA-N -1 0 197.198 -0.635 20 0 ABADRM CC(C)[C@](C)(O)C(=O)Nc1nn[n-]n1 681191829 1443469519 /nfs/dbraw/zinc/46/95/19/1443469519.db2.gz IDLVKDPBDIZZIA-ZETCQYMHSA-N -1 0 199.214 -0.455 20 0 ABADRM COCC1(C(=O)Nc2nn[n-]n2)CC1 679308351 1443645788 /nfs/dbraw/zinc/64/57/88/1443645788.db2.gz ONOGPZIYOFIWFV-UHFFFAOYSA-N -1 0 197.198 -0.435 20 0 ABADRM CS(C)(=O)=NC(=O)CC(=O)[O-] 1599780908 992363758 /nfs/dbraw/zinc/36/37/58/992363758.db2.gz VTKSLUFUSJJTHD-UHFFFAOYSA-N -1 0 179.197 -0.285 20 0 ABADRM Cn1ccc(C(=O)Nc2nnn[n-]2)c1 675638737 1443707265 /nfs/dbraw/zinc/70/72/65/1443707265.db2.gz IJWNFKUQWPAJDN-UHFFFAOYSA-N -1 0 192.182 -0.210 20 0 ABADRM CC[C@@](C)(O)C(=O)N(C)c1nn[n-]n1 825531618 1443785611 /nfs/dbraw/zinc/78/56/11/1443785611.db2.gz MPMUMGKEPUACCQ-SSDOTTSWSA-N -1 0 199.214 -0.677 20 0 ABADRM COC[C@H](C)CC(=O)Nc1nn[n-]n1 674801073 1443794252 /nfs/dbraw/zinc/79/42/52/1443794252.db2.gz GTTMYBLRYQKIBZ-RXMQYKEDSA-N -1 0 199.214 -0.189 20 0 ABADRM CC=CC(=O)Nc1nnn[n-]1 211949274 1443806208 /nfs/dbraw/zinc/80/62/08/1443806208.db2.gz IKPHMWWBFOKCPU-IHWYPQMZSA-N -1 0 153.145 -0.286 20 0 ABADRM Cc1conc1C(=O)Nc1nnn[n-]1 709967638 1443860777 /nfs/dbraw/zinc/86/07/77/1443860777.db2.gz HNDHSGGZWUWCAE-UHFFFAOYSA-N -1 0 194.154 -0.252 20 0 ABADRM O=C(C[C@@H]1CCOC1)Nc1nn[n-]n1 709983069 1443866521 /nfs/dbraw/zinc/86/65/21/1443866521.db2.gz XTFYIKSZKBNBIQ-YFKPBYRVSA-N -1 0 197.198 -0.435 20 0 ABADRM O=C(Nc1nnn[n-]1)c1ccns1 709948792 1443907856 /nfs/dbraw/zinc/90/78/56/1443907856.db2.gz IAGFLOMCZGPETA-UHFFFAOYSA-N -1 0 196.195 -0.092 20 0 ABADRM CNC(=O)c1cc(-c2nn[n-]n2)c[nH]1 821635205 1443953479 /nfs/dbraw/zinc/95/34/79/1443953479.db2.gz REGFCBYWQHKRRD-UHFFFAOYSA-N -1 0 192.182 -0.446 20 0 ABADRM Cc1nc(C(=O)Nc2nn[n-]n2)co1 669945516 1443954759 /nfs/dbraw/zinc/95/47/59/1443954759.db2.gz BTUBGVDVTNEOHL-UHFFFAOYSA-N -1 0 194.154 -0.252 20 0 ABADRM Cc1c[nH]nc1C(=O)Nc1nnn[n-]1 709777406 1444030059 /nfs/dbraw/zinc/03/00/59/1444030059.db2.gz IIMQAYMCPHSSTP-UHFFFAOYSA-N -1 0 193.170 -0.516 20 0 ABADRM CN(Cc1ncon1)C(=O)CC(=O)[O-] 1598539583 992884061 /nfs/dbraw/zinc/88/40/61/992884061.db2.gz OUNVRMWGYKLSMW-UHFFFAOYSA-N -1 0 199.166 -0.497 20 0 ABADRM C[C@H](NS(=O)(=O)C1CC1)C(=O)[O-] 70907622 490018012 /nfs/dbraw/zinc/01/80/12/490018012.db2.gz QBNUYDQSANJXQD-BYPYZUCNSA-N -1 0 193.224 -0.459 20 0 ABADRM CN(CC(=O)[O-])S(=O)(=O)C1CC1 70907548 490018176 /nfs/dbraw/zinc/01/81/76/490018176.db2.gz QIGRPWPKAFXXQQ-UHFFFAOYSA-N -1 0 193.224 -0.505 20 0 ABADRM C[C@@H](NS(=O)(=O)C1CC1)C(=O)[O-] 70907624 490018246 /nfs/dbraw/zinc/01/82/46/490018246.db2.gz QBNUYDQSANJXQD-SCSAIBSYSA-N -1 0 193.224 -0.459 20 0 ABADRM C[C@H](CNS(C)(=O)=O)CC(=O)[O-] 77295749 490024373 /nfs/dbraw/zinc/02/43/73/490024373.db2.gz NKJCPDCECFIOCE-YFKPBYRVSA-N -1 0 195.240 -0.354 20 0 ABADRM CCn1cc(C(=O)NCC(=O)[O-])cn1 123545608 490028019 /nfs/dbraw/zinc/02/80/19/490028019.db2.gz ROLSUSQEIADTMQ-UHFFFAOYSA-N -1 0 197.194 -0.283 20 0 ABADRM CCCOCC(=O)N(C)CC(=O)[O-] 123576540 490028705 /nfs/dbraw/zinc/02/87/05/490028705.db2.gz DIJKBDHYTXOVNK-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM Cc1cc(C(=O)Nc2nnn[n-]2)no1 605381032 490164081 /nfs/dbraw/zinc/16/40/81/490164081.db2.gz CAZPXSLEWNFAIE-UHFFFAOYSA-N -1 0 194.154 -0.252 20 0 ABADRM CN1CN(CC2(C(=O)[O-])CC2)CC1=O 1598628344 994134596 /nfs/dbraw/zinc/13/45/96/994134596.db2.gz USZBDEUBKMUEDO-UHFFFAOYSA-N -1 0 198.222 -0.417 20 0 ABADRM CNC(=O)COc1cc[nH]c1C(=O)[O-] 1598649127 994418280 /nfs/dbraw/zinc/41/82/80/994418280.db2.gz FKQFCKCQYJTQRV-UHFFFAOYSA-N -1 0 198.178 -0.162 20 0 ABADRM C[C@@H]([NH2+]CC1(C(=O)[O-])CC1)C(=O)[O-] 1593247192 994461524 /nfs/dbraw/zinc/46/15/24/994461524.db2.gz DUATZWOQDXYODL-RXMQYKEDSA-N -1 0 187.195 -0.086 20 0 ABADRM C[C@H]([NH2+]CC1(C(=O)[O-])CC1)C(=O)[O-] 1593247193 994461943 /nfs/dbraw/zinc/46/19/43/994461943.db2.gz DUATZWOQDXYODL-YFKPBYRVSA-N -1 0 187.195 -0.086 20 0 ABADRM CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1 1598655292 994511794 /nfs/dbraw/zinc/51/17/94/994511794.db2.gz BMFOVIHLLUNYPR-HSUXUTPPSA-N -1 0 187.195 -0.389 20 0 ABADRM CNC(=S)NC[C@H](F)C(=O)[O-] 1598661290 994601195 /nfs/dbraw/zinc/60/11/95/994601195.db2.gz AQZTXCWKJDPFDG-VKHMYHEASA-N -1 0 180.204 -0.497 20 0 ABADRM C[C@@H](C(=O)[O-])N1CCN(C)C(=O)C1 82774935 491022737 /nfs/dbraw/zinc/02/27/37/491022737.db2.gz UQFDOPNHMKMOEC-LURJTMIESA-N -1 0 186.211 -0.767 20 0 ABADRM C[C@H](C(=O)[O-])N1CCN(C)C(=O)C1 82774936 491022771 /nfs/dbraw/zinc/02/27/71/491022771.db2.gz UQFDOPNHMKMOEC-ZCFIWIBFSA-N -1 0 186.211 -0.767 20 0 ABADRM CC(C)(CC(=O)[O-])NS(C)(=O)=O 82771011 491022797 /nfs/dbraw/zinc/02/27/97/491022797.db2.gz UFOKURHOEASALF-UHFFFAOYSA-N -1 0 195.240 -0.211 20 0 ABADRM O=C([O-])C(=O)NCC1CCOCC1 82545817 491022232 /nfs/dbraw/zinc/02/22/32/491022232.db2.gz QEVISBASILHSBM-UHFFFAOYSA-N -1 0 187.195 -0.386 20 0 ABADRM C[C@H](NC(=O)c1cnccn1)C(=O)[O-] 22150668 491021064 /nfs/dbraw/zinc/02/10/64/491021064.db2.gz XSLUOYXJSZVRTN-YFKPBYRVSA-N -1 0 195.178 -0.321 20 0 ABADRM COC[C@H]1CCN(C(=O)C(=O)[O-])C1 81108704 491021526 /nfs/dbraw/zinc/02/15/26/491021526.db2.gz GLMJZACNYUICQI-LURJTMIESA-N -1 0 187.195 -0.434 20 0 ABADRM COC[C@@H]1CCN(C(=O)C(=O)[O-])C1 81108700 491021535 /nfs/dbraw/zinc/02/15/35/491021535.db2.gz GLMJZACNYUICQI-ZCFIWIBFSA-N -1 0 187.195 -0.434 20 0 ABADRM CSc1nn(C)c(=O)[n-]1 81172824 491021577 /nfs/dbraw/zinc/02/15/77/491021577.db2.gz MFMIYEBXUGXJGZ-UHFFFAOYSA-N -1 0 145.187 -0.170 20 0 ABADRM Cc1[nH]nc(C(=O)NCC(=O)[O-])c1C 82243289 491021759 /nfs/dbraw/zinc/02/17/59/491021759.db2.gz MNLGKTMWRRUXNT-UHFFFAOYSA-N -1 0 197.194 -0.159 20 0 ABADRM COCC[C@H](C)NC(=O)C(=O)[O-] 81721126 491021808 /nfs/dbraw/zinc/02/18/08/491021808.db2.gz MKJXLWRBYAHTMW-YFKPBYRVSA-N -1 0 175.184 -0.388 20 0 ABADRM Cc1cc(CC(=O)NCC(=O)[O-])no1 82245545 491021785 /nfs/dbraw/zinc/02/17/85/491021785.db2.gz NFHCNEIPNIXGGY-UHFFFAOYSA-N -1 0 198.178 -0.274 20 0 ABADRM Cc1ncoc1C(=O)NCC(=O)[O-] 82243669 491021794 /nfs/dbraw/zinc/02/17/94/491021794.db2.gz YIIBBEBBKUCXGZ-UHFFFAOYSA-N -1 0 184.151 -0.203 20 0 ABADRM Cc1nccc(C(=O)NCC(=O)[O-])n1 82244954 491021815 /nfs/dbraw/zinc/02/18/15/491021815.db2.gz KYKABCJHCPBVMK-UHFFFAOYSA-N -1 0 195.178 -0.401 20 0 ABADRM CN(CC(=O)[O-])C(=O)Cc1ccon1 82245508 491021830 /nfs/dbraw/zinc/02/18/30/491021830.db2.gz GIUPLUJRXWNPQL-UHFFFAOYSA-N -1 0 198.178 -0.240 20 0 ABADRM Cc1cc(C(=O)NCC(=O)[O-])ncn1 82245087 491021835 /nfs/dbraw/zinc/02/18/35/491021835.db2.gz JZRVMTXGEUZQHK-UHFFFAOYSA-N -1 0 195.178 -0.401 20 0 ABADRM C[C@H](NC(=O)Cc1ccon1)C(=O)[O-] 82245510 491021839 /nfs/dbraw/zinc/02/18/39/491021839.db2.gz MSYPRBOSVKXCMX-YFKPBYRVSA-N -1 0 198.178 -0.194 20 0 ABADRM Cc1nn(C)cc1C(=O)NCC(=O)[O-] 82242902 491021848 /nfs/dbraw/zinc/02/18/48/491021848.db2.gz AEOACXNJVKBMGP-UHFFFAOYSA-N -1 0 197.194 -0.457 20 0 ABADRM COCC[C@@H](C)NC(=O)C(=O)[O-] 81721129 491021865 /nfs/dbraw/zinc/02/18/65/491021865.db2.gz MKJXLWRBYAHTMW-RXMQYKEDSA-N -1 0 175.184 -0.388 20 0 ABADRM O=C([O-])CCNC(=O)c1cncnc1 82244893 491021875 /nfs/dbraw/zinc/02/18/75/491021875.db2.gz BUXOGMGYHOHANJ-UHFFFAOYSA-N -1 0 195.178 -0.319 20 0 ABADRM COCCCC(=O)NCC(=O)[O-] 82261373 491021963 /nfs/dbraw/zinc/02/19/63/491021963.db2.gz VKXPJHSLDGBTDG-UHFFFAOYSA-N -1 0 175.184 -0.386 20 0 ABADRM O=C([O-])CNC(=O)C[C@@H]1CCCO1 82261372 491021982 /nfs/dbraw/zinc/02/19/82/491021982.db2.gz YIMPTMCJVLGMRI-LURJTMIESA-N -1 0 187.195 -0.244 20 0 ABADRM O=C([O-])CNC(=O)c1csnn1 82261370 491021984 /nfs/dbraw/zinc/02/19/84/491021984.db2.gz DXFXUYFLVHSCAC-UHFFFAOYSA-N -1 0 187.180 -0.648 20 0 ABADRM CCCC(=O)NC[C@@](C)(O)C(=O)[O-] 85231368 491027271 /nfs/dbraw/zinc/02/72/71/491027271.db2.gz HZTLUXWNSQDRKO-MRVPVSSYSA-N -1 0 189.211 -0.262 20 0 ABADRM CCC(=O)N[C@@]1(C(=O)[O-])CCOC1 82962834 491023168 /nfs/dbraw/zinc/02/31/68/491023168.db2.gz UMVCDOLUSOVTCY-QMMMGPOBSA-N -1 0 187.195 -0.244 20 0 ABADRM CCC(=O)N[C@]1(C(=O)[O-])CCOC1 82962833 491023184 /nfs/dbraw/zinc/02/31/84/491023184.db2.gz UMVCDOLUSOVTCY-MRVPVSSYSA-N -1 0 187.195 -0.244 20 0 ABADRM O=C([O-])CNS(=O)(=O)CC1CC1 83139772 491023589 /nfs/dbraw/zinc/02/35/89/491023589.db2.gz HHSNMBSYKXAONJ-UHFFFAOYSA-N -1 0 193.224 -0.600 20 0 ABADRM COC[C@H](NC(=O)C(=O)[O-])C(C)C 83400500 491024287 /nfs/dbraw/zinc/02/42/87/491024287.db2.gz RUNHORMLLYTNLE-LURJTMIESA-N -1 0 189.211 -0.142 20 0 ABADRM COC[C@@H](NC(=O)C(=O)[O-])C(C)C 83400499 491024318 /nfs/dbraw/zinc/02/43/18/491024318.db2.gz RUNHORMLLYTNLE-ZCFIWIBFSA-N -1 0 189.211 -0.142 20 0 ABADRM CC[C@@H](CNS(C)(=O)=O)C(=O)[O-] 83602785 491024751 /nfs/dbraw/zinc/02/47/51/491024751.db2.gz KGRGBXHQTDYUCN-YFKPBYRVSA-N -1 0 195.240 -0.354 20 0 ABADRM CC[C@H](CNS(C)(=O)=O)C(=O)[O-] 83602786 491024836 /nfs/dbraw/zinc/02/48/36/491024836.db2.gz KGRGBXHQTDYUCN-RXMQYKEDSA-N -1 0 195.240 -0.354 20 0 ABADRM O=C([O-])[C@H]1COCCN1C(=O)C1CC1 83875174 491025482 /nfs/dbraw/zinc/02/54/82/491025482.db2.gz DSJUKSQCQQEXJP-SSDOTTSWSA-N -1 0 199.206 -0.292 20 0 ABADRM CO[C@@H](C)CNC(=O)C(=O)[O-] 83887782 491025516 /nfs/dbraw/zinc/02/55/16/491025516.db2.gz SWDNTBKNSIILRQ-BYPYZUCNSA-N -1 0 161.157 -0.778 20 0 ABADRM O=C([O-])[C@@H]1COCCN1C(=O)C1CC1 83875175 491025518 /nfs/dbraw/zinc/02/55/18/491025518.db2.gz DSJUKSQCQQEXJP-ZETCQYMHSA-N -1 0 199.206 -0.292 20 0 ABADRM CCC(=O)N1CCOC[C@H]1C(=O)[O-] 83875253 491025527 /nfs/dbraw/zinc/02/55/27/491025527.db2.gz LXPPPRJBFXWWCV-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM CO[C@H](C)CNC(=O)C(=O)[O-] 83887783 491025528 /nfs/dbraw/zinc/02/55/28/491025528.db2.gz SWDNTBKNSIILRQ-SCSAIBSYSA-N -1 0 161.157 -0.778 20 0 ABADRM CCC(=O)N1CCOC[C@@H]1C(=O)[O-] 83875251 491025547 /nfs/dbraw/zinc/02/55/47/491025547.db2.gz LXPPPRJBFXWWCV-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM Cc1noc(C)c1CNC(=O)C(=O)[O-] 83903154 491025634 /nfs/dbraw/zinc/02/56/34/491025634.db2.gz RGEMDRGZLHTBJR-UHFFFAOYSA-N -1 0 198.178 -0.008 20 0 ABADRM Cc1cc(CNC(=O)C(=O)[O-])[nH]n1 83904839 491025705 /nfs/dbraw/zinc/02/57/05/491025705.db2.gz SMRCCOFORWJVTJ-UHFFFAOYSA-N -1 0 183.167 -0.581 20 0 ABADRM O=C([O-])C(=O)NCCC1CC1 83908429 491025724 /nfs/dbraw/zinc/02/57/24/491025724.db2.gz JOINXLUCLOWVJK-UHFFFAOYSA-N -1 0 157.169 -0.013 20 0 ABADRM CO[C@H]1CCN(C(=O)C(=O)[O-])C1 83916936 491025758 /nfs/dbraw/zinc/02/57/58/491025758.db2.gz UPKFNZMBEOWNPA-YFKPBYRVSA-N -1 0 173.168 -0.682 20 0 ABADRM Cc1nc(CNC(=O)C(=O)[O-])no1 83906726 491025771 /nfs/dbraw/zinc/02/57/71/491025771.db2.gz AWMGRWUCCCJUKY-UHFFFAOYSA-N -1 0 185.139 -0.921 20 0 ABADRM Cc1cc(CNC(=O)C(=O)[O-])ncn1 83905263 491025783 /nfs/dbraw/zinc/02/57/83/491025783.db2.gz WVUCYGGPJYTBBE-UHFFFAOYSA-N -1 0 195.178 -0.514 20 0 ABADRM O=C(N[C@]1(C(=O)[O-])CCOC1)C1CC1 84865213 491026600 /nfs/dbraw/zinc/02/66/00/491026600.db2.gz LSNXMDGDQMPXMF-SECBINFHSA-N -1 0 199.206 -0.244 20 0 ABADRM O=C(N[C@@]1(C(=O)[O-])CCOC1)C1CC1 84865215 491026627 /nfs/dbraw/zinc/02/66/27/491026627.db2.gz LSNXMDGDQMPXMF-VIFPVBQESA-N -1 0 199.206 -0.244 20 0 ABADRM CC(C)C(=O)NC[C@](C)(O)C(=O)[O-] 85231475 491027300 /nfs/dbraw/zinc/02/73/00/491027300.db2.gz ALSHMIHEFCDWQN-QMMMGPOBSA-N -1 0 189.211 -0.406 20 0 ABADRM CCCC(=O)NC[C@](C)(O)C(=O)[O-] 85231367 491027305 /nfs/dbraw/zinc/02/73/05/491027305.db2.gz HZTLUXWNSQDRKO-QMMMGPOBSA-N -1 0 189.211 -0.262 20 0 ABADRM CC(C)C(=O)NC[C@@](C)(O)C(=O)[O-] 85231476 491027321 /nfs/dbraw/zinc/02/73/21/491027321.db2.gz ALSHMIHEFCDWQN-MRVPVSSYSA-N -1 0 189.211 -0.406 20 0 ABADRM O=C([O-])CNC(=O)N[C@H]1CCOC1 87311772 491030639 /nfs/dbraw/zinc/03/06/39/491030639.db2.gz IKYLPOSDVRNEQL-YFKPBYRVSA-N -1 0 188.183 -0.841 20 0 ABADRM CN(C)C(=O)NCCOCC(=O)[O-] 86433568 491028948 /nfs/dbraw/zinc/02/89/48/491028948.db2.gz NJLMRKWDHHECMG-UHFFFAOYSA-N -1 0 190.199 -0.641 20 0 ABADRM C[C@]1(C(=O)NCC(=O)[O-])CCCO1 87229593 491030006 /nfs/dbraw/zinc/03/00/06/491030006.db2.gz FFYNYNBHZRSFRH-MRVPVSSYSA-N -1 0 187.195 -0.244 20 0 ABADRM C[C@@]1(C(=O)NCC(=O)[O-])CCCO1 87229594 491030009 /nfs/dbraw/zinc/03/00/09/491030009.db2.gz FFYNYNBHZRSFRH-QMMMGPOBSA-N -1 0 187.195 -0.244 20 0 ABADRM O=C([O-])CNC(=O)N[C@@H]1CCOC1 87311771 491030660 /nfs/dbraw/zinc/03/06/60/491030660.db2.gz IKYLPOSDVRNEQL-RXMQYKEDSA-N -1 0 188.183 -0.841 20 0 ABADRM COC[C@@H](C)CC(=O)NCC(=O)[O-] 87420446 491030980 /nfs/dbraw/zinc/03/09/80/491030980.db2.gz JISAFQCDAGBKFC-LURJTMIESA-N -1 0 189.211 -0.140 20 0 ABADRM COC[C@H](C)CC(=O)NCC(=O)[O-] 87420447 491030981 /nfs/dbraw/zinc/03/09/81/491030981.db2.gz JISAFQCDAGBKFC-ZCFIWIBFSA-N -1 0 189.211 -0.140 20 0 ABADRM COCCCC(=O)N(C)CC(=O)[O-] 87420464 491030994 /nfs/dbraw/zinc/03/09/94/491030994.db2.gz SQPBTKJENXDOCG-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM CC(=O)N1CCOC[C@H]1CC(=O)[O-] 87506454 491031394 /nfs/dbraw/zinc/03/13/94/491031394.db2.gz AARKFZQCIZPYFO-SSDOTTSWSA-N -1 0 187.195 -0.292 20 0 ABADRM CC(=O)N1CCOC[C@@H]1CC(=O)[O-] 87506452 491031403 /nfs/dbraw/zinc/03/14/03/491031403.db2.gz AARKFZQCIZPYFO-ZETCQYMHSA-N -1 0 187.195 -0.292 20 0 ABADRM Cn1cc(CCNC(=O)C(=O)[O-])cn1 87766850 491031824 /nfs/dbraw/zinc/03/18/24/491031824.db2.gz BEFSVGKQHLWIAV-UHFFFAOYSA-N -1 0 197.194 -0.837 20 0 ABADRM CCOCCN(C)C(=O)C(=O)[O-] 87978868 491032415 /nfs/dbraw/zinc/03/24/15/491032415.db2.gz HYGXMYDJRHSMMB-UHFFFAOYSA-N -1 0 175.184 -0.434 20 0 ABADRM COCC(=O)NC[C@@H](C)CC(=O)[O-] 87980330 491032510 /nfs/dbraw/zinc/03/25/10/491032510.db2.gz QFSWUUMGYJYPDH-LURJTMIESA-N -1 0 189.211 -0.140 20 0 ABADRM COCC(=O)NC[C@H](C)CC(=O)[O-] 87980331 491032545 /nfs/dbraw/zinc/03/25/45/491032545.db2.gz QFSWUUMGYJYPDH-ZCFIWIBFSA-N -1 0 189.211 -0.140 20 0 ABADRM COC[C@H](NC(=O)N(C)C)C(=O)[O-] 88000309 491032556 /nfs/dbraw/zinc/03/25/56/491032556.db2.gz RQSBFLDZPIAWMD-YFKPBYRVSA-N -1 0 190.199 -0.643 20 0 ABADRM COC[C@@H](NC(=O)N(C)C)C(=O)[O-] 88000310 491032646 /nfs/dbraw/zinc/03/26/46/491032646.db2.gz RQSBFLDZPIAWMD-RXMQYKEDSA-N -1 0 190.199 -0.643 20 0 ABADRM COCC(=O)NC1(C(=O)[O-])CCC1 88048570 491032841 /nfs/dbraw/zinc/03/28/41/491032841.db2.gz NVSSGOZTYNMBAF-UHFFFAOYSA-N -1 0 187.195 -0.244 20 0 ABADRM CS(=O)(=O)NC1(C(=O)[O-])CCC1 88048782 491032912 /nfs/dbraw/zinc/03/29/12/491032912.db2.gz KTYUCOFBAHWLPB-UHFFFAOYSA-N -1 0 193.224 -0.457 20 0 ABADRM C[C@H]1CC[C@@H](C(=O)NCC(=O)[O-])O1 88140343 491033285 /nfs/dbraw/zinc/03/32/85/491033285.db2.gz OBURMTFXQZMRFE-WDSKDSINSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@@H]1CC[C@@H](C(=O)NCC(=O)[O-])O1 88140342 491033286 /nfs/dbraw/zinc/03/32/86/491033286.db2.gz OBURMTFXQZMRFE-RITPCOANSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@H]1CC[C@H](C(=O)NCC(=O)[O-])O1 88140341 491033294 /nfs/dbraw/zinc/03/32/94/491033294.db2.gz OBURMTFXQZMRFE-NTSWFWBYSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@@H]1CC[C@H](C(=O)NCC(=O)[O-])O1 88140340 491033328 /nfs/dbraw/zinc/03/33/28/491033328.db2.gz OBURMTFXQZMRFE-PHDIDXHHSA-N -1 0 187.195 -0.245 20 0 ABADRM CC(C)(CO)CNC(=O)c1cn[nH]n1 133537807 491037707 /nfs/dbraw/zinc/03/77/07/491037707.db2.gz OPGBVYSFGGCWPA-UHFFFAOYSA-N -1 0 198.226 -0.447 20 0 ABADRM CN(C(=O)C(=O)[O-])[C@H]1CCOC1 133530512 491037736 /nfs/dbraw/zinc/03/77/36/491037736.db2.gz SPJGXINXCHMHKB-YFKPBYRVSA-N -1 0 173.168 -0.682 20 0 ABADRM COCC(=O)NCC(C)(C)C(=O)[O-] 132416945 491036379 /nfs/dbraw/zinc/03/63/79/491036379.db2.gz BWKIAMKEQIWLOI-UHFFFAOYSA-N -1 0 189.211 -0.140 20 0 ABADRM CN(C(=O)C(=O)[O-])[C@@H]1CCOC1 133530288 491037764 /nfs/dbraw/zinc/03/77/64/491037764.db2.gz SPJGXINXCHMHKB-RXMQYKEDSA-N -1 0 173.168 -0.682 20 0 ABADRM COC(C)(C)C(=O)NCC(=O)[O-] 133696239 491037966 /nfs/dbraw/zinc/03/79/66/491037966.db2.gz TUMZJPPIJHEWRZ-UHFFFAOYSA-N -1 0 175.184 -0.388 20 0 ABADRM COC(C)(C)C(=O)N(C)CC(=O)[O-] 133699032 491037986 /nfs/dbraw/zinc/03/79/86/491037986.db2.gz NKJQYUOSYSXGNE-UHFFFAOYSA-N -1 0 189.211 -0.046 20 0 ABADRM O=c1ncnc2cc[n-]n12 137620242 491039814 /nfs/dbraw/zinc/03/98/14/491039814.db2.gz SDGOOTXGRLNYIO-UHFFFAOYSA-N -1 0 136.114 -0.582 20 0 ABADRM O=C(NC1CC1)[C@@H]1CC[C@H](C(=O)[O-])O1 222428213 491041022 /nfs/dbraw/zinc/04/10/22/491041022.db2.gz VOAHUFSENFUPGG-NKWVEPMBSA-N -1 0 199.206 -0.103 20 0 ABADRM O=C([O-])[C@H]1CC[C@H](C(=O)NC2CC2)O1 222428317 491041029 /nfs/dbraw/zinc/04/10/29/491041029.db2.gz VOAHUFSENFUPGG-RNFRBKRXSA-N -1 0 199.206 -0.103 20 0 ABADRM O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CC2)O1 222428272 491041101 /nfs/dbraw/zinc/04/11/01/491041101.db2.gz VOAHUFSENFUPGG-RQJHMYQMSA-N -1 0 199.206 -0.103 20 0 ABADRM O=C([O-])[C@@H]1CC[C@@H](C(=O)NC2CC2)O1 222428160 491041116 /nfs/dbraw/zinc/04/11/16/491041116.db2.gz VOAHUFSENFUPGG-BQBZGAKWSA-N -1 0 199.206 -0.103 20 0 ABADRM O=C([O-])C(=O)N(CCO)C1CCC1 228449805 491044574 /nfs/dbraw/zinc/04/45/74/491044574.db2.gz FGOTVNJMCMRLJM-UHFFFAOYSA-N -1 0 187.195 -0.556 20 0 ABADRM C[C@@H]1CCN(C(=O)C(=O)[O-])[C@H]1CO 227112213 491043328 /nfs/dbraw/zinc/04/33/28/491043328.db2.gz KFSFSNMGGGKIIX-RITPCOANSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@H]1CCN(C(=O)C(=O)[O-])[C@H]1CO 227112217 491043336 /nfs/dbraw/zinc/04/33/36/491043336.db2.gz KFSFSNMGGGKIIX-WDSKDSINSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@@H]1CCN(C(=O)C(=O)[O-])[C@@H]1CO 227112204 491043379 /nfs/dbraw/zinc/04/33/79/491043379.db2.gz KFSFSNMGGGKIIX-PHDIDXHHSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@H]1CCN(C(=O)C(=O)[O-])[C@@H]1CO 227112208 491043383 /nfs/dbraw/zinc/04/33/83/491043383.db2.gz KFSFSNMGGGKIIX-NTSWFWBYSA-N -1 0 187.195 -0.700 20 0 ABADRM CN(CCCCCO)C(=O)C(=O)[O-] 227091853 491043403 /nfs/dbraw/zinc/04/34/03/491043403.db2.gz QDZAQPYIWBVEQM-UHFFFAOYSA-N -1 0 189.211 -0.308 20 0 ABADRM O=C(NCCCCCO)c1cn[nH]n1 229147512 491045006 /nfs/dbraw/zinc/04/50/06/491045006.db2.gz WFIPMDCGKNUHHY-UHFFFAOYSA-N -1 0 198.226 -0.303 20 0 ABADRM O=c1nc(CSc2cn[nH]n2)[nH][n-]1 306164667 491046196 /nfs/dbraw/zinc/04/61/96/491046196.db2.gz BDAQZTYUWMLZAG-UHFFFAOYSA-N -1 0 198.211 -0.492 20 0 ABADRM O=c1[n-]c(CNc2ncccn2)n[nH]1 306233277 491047043 /nfs/dbraw/zinc/04/70/43/491047043.db2.gz IMAKRUDMOWFYQI-UHFFFAOYSA-N -1 0 192.182 -0.500 20 0 ABADRM CN(Cc1nn(C)c(=O)[n-]1)C1CC1 306234436 491047077 /nfs/dbraw/zinc/04/70/77/491047077.db2.gz DHIINYVSCUAUCD-UHFFFAOYSA-N -1 0 182.227 -0.297 20 0 ABADRM O=C([O-])C(=O)N1CCOCC2(CC2)C1 306303367 491048196 /nfs/dbraw/zinc/04/81/96/491048196.db2.gz CTEHZRRQMDYUKY-UHFFFAOYSA-N -1 0 199.206 -0.290 20 0 ABADRM O=C([O-])C(=O)NC[C@H]1CC[C@@H](O)C1 306334316 491048623 /nfs/dbraw/zinc/04/86/23/491048623.db2.gz FNTITPPPUXNZNI-NTSWFWBYSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C([O-])C(=O)NC[C@H]1CC[C@H](O)C1 306334322 491048681 /nfs/dbraw/zinc/04/86/81/491048681.db2.gz FNTITPPPUXNZNI-WDSKDSINSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C([O-])C(=O)NC[C@@H]1CC[C@@H](O)C1 306334318 491048688 /nfs/dbraw/zinc/04/86/88/491048688.db2.gz FNTITPPPUXNZNI-PHDIDXHHSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C([O-])C(=O)NC[C@@H]1CC[C@H](O)C1 306334320 491048711 /nfs/dbraw/zinc/04/87/11/491048711.db2.gz FNTITPPPUXNZNI-RITPCOANSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C([O-])C(=O)NCc1cccc(=O)[nH]1 306350834 491049164 /nfs/dbraw/zinc/04/91/64/491049164.db2.gz WPCDGZQMVHGRAJ-UHFFFAOYSA-N -1 0 196.162 -0.512 20 0 ABADRM O=C([O-])C(=O)N1CCc2c[nH]nc2C1 306413449 491050326 /nfs/dbraw/zinc/05/03/26/491050326.db2.gz NIQJRZBZEWYMHY-UHFFFAOYSA-N -1 0 195.178 -0.621 20 0 ABADRM Cc1ocnc1C(=O)NCC(=O)[O-] 306634374 491054025 /nfs/dbraw/zinc/05/40/25/491054025.db2.gz VKKIMTCZHRICES-UHFFFAOYSA-N -1 0 184.151 -0.203 20 0 ABADRM Cc1ocnc1CNC(=O)C(=O)[O-] 306445395 491051276 /nfs/dbraw/zinc/05/12/76/491051276.db2.gz SPDYPQBTDPBRSH-UHFFFAOYSA-N -1 0 184.151 -0.316 20 0 ABADRM C[C@@H](NC(=O)C(=O)[O-])c1ncn(C)n1 306477052 491051736 /nfs/dbraw/zinc/05/17/36/491051736.db2.gz ZWFPGIGNYXLMRN-SCSAIBSYSA-N -1 0 198.182 -0.923 20 0 ABADRM C[C@H](NC(=O)C(=O)[O-])c1ncn(C)n1 306477051 491051830 /nfs/dbraw/zinc/05/18/30/491051830.db2.gz ZWFPGIGNYXLMRN-BYPYZUCNSA-N -1 0 198.182 -0.923 20 0 ABADRM CN(C(=O)C(=O)[O-])[C@@H]1CCCOC1 306506719 491052375 /nfs/dbraw/zinc/05/23/75/491052375.db2.gz WAQNOGPFZMAAHB-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM CN(C(=O)C(=O)[O-])[C@H]1CCCOC1 306506718 491052403 /nfs/dbraw/zinc/05/24/03/491052403.db2.gz WAQNOGPFZMAAHB-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM CC[C@H]1CN(C(=O)C(=O)[O-])C[C@H]1O 306720568 491055056 /nfs/dbraw/zinc/05/50/56/491055056.db2.gz ZWGYBVZOVMLHEB-NTSWFWBYSA-N -1 0 187.195 -0.700 20 0 ABADRM CC[C@@H]1CN(C(=O)C(=O)[O-])C[C@H]1O 306720569 491055164 /nfs/dbraw/zinc/05/51/64/491055164.db2.gz ZWGYBVZOVMLHEB-PHDIDXHHSA-N -1 0 187.195 -0.700 20 0 ABADRM CC[C@@H]1CN(C(=O)C(=O)[O-])C[C@@H]1O 306720570 491055172 /nfs/dbraw/zinc/05/51/72/491055172.db2.gz ZWGYBVZOVMLHEB-RITPCOANSA-N -1 0 187.195 -0.700 20 0 ABADRM CC[C@H]1CN(C(=O)C(=O)[O-])C[C@@H]1O 306720571 491055175 /nfs/dbraw/zinc/05/51/75/491055175.db2.gz ZWGYBVZOVMLHEB-WDSKDSINSA-N -1 0 187.195 -0.700 20 0 ABADRM Cc1nnc([C@@H](C)NC(=O)C(=O)[O-])[nH]1 306850599 491056233 /nfs/dbraw/zinc/05/62/33/491056233.db2.gz PNHXYJLLWZXXPX-GSVOUGTGSA-N -1 0 198.182 -0.625 20 0 ABADRM Cc1nnc([C@H](C)NC(=O)C(=O)[O-])[nH]1 306850600 491056294 /nfs/dbraw/zinc/05/62/94/491056294.db2.gz PNHXYJLLWZXXPX-VKHMYHEASA-N -1 0 198.182 -0.625 20 0 ABADRM Cc1ncn(Cc2n[nH]c(=O)[n-]2)c1C 306880555 491056408 /nfs/dbraw/zinc/05/64/08/491056408.db2.gz KTPQKOOHHHFRQY-UHFFFAOYSA-N -1 0 193.210 -0.040 20 0 ABADRM O=C([O-])C(=O)NCc1ccc(F)cn1 307228365 491059685 /nfs/dbraw/zinc/05/96/85/491059685.db2.gz XZVPOCVAVHAMFQ-UHFFFAOYSA-N -1 0 198.153 -0.079 20 0 ABADRM O=C([O-])C(=O)N1CC[C@@](F)(CO)C1 307282201 491060097 /nfs/dbraw/zinc/06/00/97/491060097.db2.gz HDMHFLQKZKSJDD-ZETCQYMHSA-N -1 0 191.158 -0.996 20 0 ABADRM O=C([O-])C(=O)N1CC[C@](F)(CO)C1 307282199 491060220 /nfs/dbraw/zinc/06/02/20/491060220.db2.gz HDMHFLQKZKSJDD-SSDOTTSWSA-N -1 0 191.158 -0.996 20 0 ABADRM O=C([O-])C(=O)NCc1cc[nH]n1 307436478 491061701 /nfs/dbraw/zinc/06/17/01/491061701.db2.gz TYFDVIHPWKNTQC-UHFFFAOYSA-N -1 0 169.140 -0.890 20 0 ABADRM CC(C)(C)C(=O)NCc1n[nH]c(=O)[n-]1 307475717 491062518 /nfs/dbraw/zinc/06/25/18/491062518.db2.gz UEDAQXNMMDQOCB-UHFFFAOYSA-N -1 0 198.226 -0.240 20 0 ABADRM C[C@]1(CNC(=O)C(=O)[O-])CCOC1 307498855 491062790 /nfs/dbraw/zinc/06/27/90/491062790.db2.gz LBESYLWOJWNNNK-MRVPVSSYSA-N -1 0 187.195 -0.386 20 0 ABADRM C[C@@]1(CNC(=O)C(=O)[O-])CCOC1 307498857 491062793 /nfs/dbraw/zinc/06/27/93/491062793.db2.gz LBESYLWOJWNNNK-QMMMGPOBSA-N -1 0 187.195 -0.386 20 0 ABADRM C[C@H](NC(=O)C(=O)[O-])c1cnn(C)c1 307616884 491065257 /nfs/dbraw/zinc/06/52/57/491065257.db2.gz UIOKNKBZVZBTJE-YFKPBYRVSA-N -1 0 197.194 -0.318 20 0 ABADRM C[C@@H](NC(=O)C(=O)[O-])c1cnn(C)c1 307616883 491065323 /nfs/dbraw/zinc/06/53/23/491065323.db2.gz UIOKNKBZVZBTJE-RXMQYKEDSA-N -1 0 197.194 -0.318 20 0 ABADRM CN(C)S(=O)(=O)NCC(F)F 307684686 491067706 /nfs/dbraw/zinc/06/77/06/491067706.db2.gz JLDNXEPREPVKRL-UHFFFAOYSA-N -1 0 188.199 -0.353 20 0 ABADRM O=C([O-])C(=O)N1CCOC[C@H]1C1CC1 307753766 491070460 /nfs/dbraw/zinc/07/04/60/491070460.db2.gz XBBVBKUCZGZWAJ-ZETCQYMHSA-N -1 0 199.206 -0.292 20 0 ABADRM O=C([O-])C(=O)NCc1cocn1 307697860 491068378 /nfs/dbraw/zinc/06/83/78/491068378.db2.gz HAURLTAFYHORIL-UHFFFAOYSA-N -1 0 170.124 -0.625 20 0 ABADRM O=c1[n-]c(CNc2cnccn2)n[nH]1 307758500 491070560 /nfs/dbraw/zinc/07/05/60/491070560.db2.gz OUYLCKSOWGWMTH-UHFFFAOYSA-N -1 0 192.182 -0.500 20 0 ABADRM O=C([O-])C(=O)NCc1ncccc1O 307708798 491068792 /nfs/dbraw/zinc/06/87/92/491068792.db2.gz KGMWOWWRVNHQKY-UHFFFAOYSA-N -1 0 196.162 -0.512 20 0 ABADRM O=C([O-])C(=O)NC[C@@H]1CCC[C@@H]1O 307714472 491068866 /nfs/dbraw/zinc/06/88/66/491068866.db2.gz DIFMIERLPOZZRF-WDSKDSINSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C([O-])C(=O)N1CC[C@@]2(CCOC2)C1 307712264 491068894 /nfs/dbraw/zinc/06/88/94/491068894.db2.gz WMQOZLAXBXASMG-SECBINFHSA-N -1 0 199.206 -0.290 20 0 ABADRM O=C([O-])C(=O)NC[C@@H]1CCC[C@H]1O 307714469 491068897 /nfs/dbraw/zinc/06/88/97/491068897.db2.gz DIFMIERLPOZZRF-NTSWFWBYSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C([O-])C(=O)NC[C@H]1CCC[C@H]1O 307714470 491068922 /nfs/dbraw/zinc/06/89/22/491068922.db2.gz DIFMIERLPOZZRF-PHDIDXHHSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C([O-])C(=O)NC[C@H]1CCC[C@@H]1O 307714471 491068924 /nfs/dbraw/zinc/06/89/24/491068924.db2.gz DIFMIERLPOZZRF-RITPCOANSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C([O-])C(=O)N1CC[C@]2(CCOC2)C1 307712265 491068960 /nfs/dbraw/zinc/06/89/60/491068960.db2.gz WMQOZLAXBXASMG-VIFPVBQESA-N -1 0 199.206 -0.290 20 0 ABADRM O=C([O-])C(=O)N1CCOC[C@@H]1C1CC1 307753765 491070210 /nfs/dbraw/zinc/07/02/10/491070210.db2.gz XBBVBKUCZGZWAJ-SSDOTTSWSA-N -1 0 199.206 -0.292 20 0 ABADRM C[C@H](CO)[C@H](C)NC(=O)C(=O)[O-] 307944132 491072057 /nfs/dbraw/zinc/07/20/57/491072057.db2.gz GLCNYWWYZZVZFR-UHNVWZDZSA-N -1 0 175.184 -0.796 20 0 ABADRM CC[C@H](CCO)NC(=O)C(=O)[O-] 307945016 491072065 /nfs/dbraw/zinc/07/20/65/491072065.db2.gz HTWDFVZMKAQYDF-RXMQYKEDSA-N -1 0 175.184 -0.652 20 0 ABADRM CC[C@@H](CCO)NC(=O)C(=O)[O-] 307945017 491072129 /nfs/dbraw/zinc/07/21/29/491072129.db2.gz HTWDFVZMKAQYDF-YFKPBYRVSA-N -1 0 175.184 -0.652 20 0 ABADRM C[C@H](NC(=O)C(=O)[O-])[C@@H](C)CO 307944133 491072136 /nfs/dbraw/zinc/07/21/36/491072136.db2.gz GLCNYWWYZZVZFR-WHFBIAKZSA-N -1 0 175.184 -0.796 20 0 ABADRM C[C@@H](CO)[C@@H](C)NC(=O)C(=O)[O-] 307944130 491072156 /nfs/dbraw/zinc/07/21/56/491072156.db2.gz GLCNYWWYZZVZFR-CRCLSJGQSA-N -1 0 175.184 -0.796 20 0 ABADRM C[C@H](CO)[C@@H](C)NC(=O)C(=O)[O-] 307944131 491072194 /nfs/dbraw/zinc/07/21/94/491072194.db2.gz GLCNYWWYZZVZFR-RFZPGFLSSA-N -1 0 175.184 -0.796 20 0 ABADRM CO[C@@H](C)CCNC(=O)C(=O)[O-] 307979171 491074298 /nfs/dbraw/zinc/07/42/98/491074298.db2.gz NQFDBIYGAJEXOK-YFKPBYRVSA-N -1 0 175.184 -0.388 20 0 ABADRM CC(C)[C@@H](CO)NC(=O)C(=O)[O-] 307972854 491073925 /nfs/dbraw/zinc/07/39/25/491073925.db2.gz ZLZOOPLUUBKVGM-RXMQYKEDSA-N -1 0 175.184 -0.796 20 0 ABADRM COCCn1nc(SC)[n-]c1=O 307979156 491074270 /nfs/dbraw/zinc/07/42/70/491074270.db2.gz NPUYWRMPLPKIRB-UHFFFAOYSA-N -1 0 189.240 -0.060 20 0 ABADRM CO[C@H](C)CCNC(=O)C(=O)[O-] 307979170 491074318 /nfs/dbraw/zinc/07/43/18/491074318.db2.gz NQFDBIYGAJEXOK-RXMQYKEDSA-N -1 0 175.184 -0.388 20 0 ABADRM CCO[C@@H](C)C(=O)NCC(=O)[O-] 308001034 491075570 /nfs/dbraw/zinc/07/55/70/491075570.db2.gz ZPLQMOJPUUBBOZ-YFKPBYRVSA-N -1 0 175.184 -0.388 20 0 ABADRM CCO[C@H](C)C(=O)NCC(=O)[O-] 308001033 491075666 /nfs/dbraw/zinc/07/56/66/491075666.db2.gz ZPLQMOJPUUBBOZ-RXMQYKEDSA-N -1 0 175.184 -0.388 20 0 ABADRM COC[C@@H](C)C(=O)NCC(=O)[O-] 308082054 491077770 /nfs/dbraw/zinc/07/77/70/491077770.db2.gz KDZPFOPFUKJERH-RXMQYKEDSA-N -1 0 175.184 -0.530 20 0 ABADRM COC[C@H](C)C(=O)NCC(=O)[O-] 308082055 491077867 /nfs/dbraw/zinc/07/78/67/491077867.db2.gz KDZPFOPFUKJERH-YFKPBYRVSA-N -1 0 175.184 -0.530 20 0 ABADRM CC(C)N(C[C@H](C)O)C(=O)C(=O)[O-] 308132137 491079155 /nfs/dbraw/zinc/07/91/55/491079155.db2.gz BPJZPFIUIYMHEM-LURJTMIESA-N -1 0 189.211 -0.311 20 0 ABADRM CC(C)N(C[C@@H](C)O)C(=O)C(=O)[O-] 308132139 491079223 /nfs/dbraw/zinc/07/92/23/491079223.db2.gz BPJZPFIUIYMHEM-ZCFIWIBFSA-N -1 0 189.211 -0.311 20 0 ABADRM CC(C)[C@@H](CO)CNC(=O)C(=O)[O-] 308155078 491081284 /nfs/dbraw/zinc/08/12/84/491081284.db2.gz QTDYRAUQGXPNEC-ZCFIWIBFSA-N -1 0 189.211 -0.548 20 0 ABADRM CC(C)[C@H](CCO)NC(=O)C(=O)[O-] 308155574 491081288 /nfs/dbraw/zinc/08/12/88/491081288.db2.gz QYMPDVYXUUWHQM-LURJTMIESA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)[C@@H](CCO)NC(=O)C(=O)[O-] 308155575 491081379 /nfs/dbraw/zinc/08/13/79/491081379.db2.gz QYMPDVYXUUWHQM-ZCFIWIBFSA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)[C@H](CO)CNC(=O)C(=O)[O-] 308155077 491081381 /nfs/dbraw/zinc/08/13/81/491081381.db2.gz QTDYRAUQGXPNEC-LURJTMIESA-N -1 0 189.211 -0.548 20 0 ABADRM CNS(=O)(=O)C1(C(=O)[O-])CCC1 1598669588 994731937 /nfs/dbraw/zinc/73/19/37/994731937.db2.gz OUVOMUDAYCOVAZ-UHFFFAOYSA-N -1 0 193.224 -0.457 20 0 ABADRM CC[C@@H](CCO)CNC(=O)C(=O)[O-] 308238624 491086926 /nfs/dbraw/zinc/08/69/26/491086926.db2.gz RTUOKDASQJDGMS-LURJTMIESA-N -1 0 189.211 -0.404 20 0 ABADRM CC[C@H](CCO)CNC(=O)C(=O)[O-] 308238626 491086999 /nfs/dbraw/zinc/08/69/99/491086999.db2.gz RTUOKDASQJDGMS-ZCFIWIBFSA-N -1 0 189.211 -0.404 20 0 ABADRM COC[C@@H](C)C(=O)NCCC(=O)[O-] 308250650 491088249 /nfs/dbraw/zinc/08/82/49/491088249.db2.gz BDPJWIFMBGANFA-ZCFIWIBFSA-N -1 0 189.211 -0.140 20 0 ABADRM COC[C@H](C)C(=O)NCCC(=O)[O-] 308250646 491088342 /nfs/dbraw/zinc/08/83/42/491088342.db2.gz BDPJWIFMBGANFA-LURJTMIESA-N -1 0 189.211 -0.140 20 0 ABADRM CC(C)C[C@@H](CO)NC(=O)C(=O)[O-] 308252127 491088833 /nfs/dbraw/zinc/08/88/33/491088833.db2.gz ICAMNBMVRSPXJP-LURJTMIESA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)C[C@H](CO)NC(=O)C(=O)[O-] 308252128 491088871 /nfs/dbraw/zinc/08/88/71/491088871.db2.gz ICAMNBMVRSPXJP-ZCFIWIBFSA-N -1 0 189.211 -0.406 20 0 ABADRM COCC1(C)CN(C(=O)C(=O)[O-])C1 308255555 491089203 /nfs/dbraw/zinc/08/92/03/491089203.db2.gz IWHSKSAAWHPIAT-UHFFFAOYSA-N -1 0 187.195 -0.434 20 0 ABADRM CN(Cc1ccon1)C(=O)C(=O)[O-] 308256215 491089302 /nfs/dbraw/zinc/08/93/02/491089302.db2.gz JPAPSZSUDOMSTD-UHFFFAOYSA-N -1 0 184.151 -0.282 20 0 ABADRM CC(C)(C)[C@H](O)CNC(=O)C(=O)[O-] 308257975 491089419 /nfs/dbraw/zinc/08/94/19/491089419.db2.gz LYGYDIOUMUZEOJ-RXMQYKEDSA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)(C)[C@@H](O)CNC(=O)C(=O)[O-] 308257976 491089424 /nfs/dbraw/zinc/08/94/24/491089424.db2.gz LYGYDIOUMUZEOJ-YFKPBYRVSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@H](OC)C(=O)N(C)CC(=O)[O-] 308286204 491092857 /nfs/dbraw/zinc/09/28/57/491092857.db2.gz BABZFHOWKOOKHI-LURJTMIESA-N -1 0 189.211 -0.046 20 0 ABADRM CC[C@@H](OC)C(=O)N(C)CC(=O)[O-] 308286205 491092866 /nfs/dbraw/zinc/09/28/66/491092866.db2.gz BABZFHOWKOOKHI-ZCFIWIBFSA-N -1 0 189.211 -0.046 20 0 ABADRM CO[C@H](CNC(=O)C(=O)[O-])C(C)C 308315437 491096109 /nfs/dbraw/zinc/09/61/09/491096109.db2.gz WHVRVLCSXCSQKW-ZCFIWIBFSA-N -1 0 189.211 -0.142 20 0 ABADRM CO[C@@H](CNC(=O)C(=O)[O-])C(C)C 308315436 491096116 /nfs/dbraw/zinc/09/61/16/491096116.db2.gz WHVRVLCSXCSQKW-LURJTMIESA-N -1 0 189.211 -0.142 20 0 ABADRM CCCC(=O)NCc1n[nH]c(=O)[n-]1 308325038 491096924 /nfs/dbraw/zinc/09/69/24/491096924.db2.gz DTTXZFAMUMOLIO-UHFFFAOYSA-N -1 0 184.199 -0.486 20 0 ABADRM C[C@@H](CO)CCCNC(=O)C(=O)[O-] 308338122 491098100 /nfs/dbraw/zinc/09/81/00/491098100.db2.gz PDKYKXGJCKMZMX-ZCFIWIBFSA-N -1 0 189.211 -0.404 20 0 ABADRM C[C@H](CO)CCCNC(=O)C(=O)[O-] 308338121 491098104 /nfs/dbraw/zinc/09/81/04/491098104.db2.gz PDKYKXGJCKMZMX-LURJTMIESA-N -1 0 189.211 -0.404 20 0 ABADRM O=C([O-])C(=O)NCCC1CC(O)C1 308354216 491098528 /nfs/dbraw/zinc/09/85/28/491098528.db2.gz AEXLXWRBWSNQLJ-UHFFFAOYSA-N -1 0 187.195 -0.652 20 0 ABADRM COC[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-] 308368969 491099133 /nfs/dbraw/zinc/09/91/33/491099133.db2.gz PKZALNWTOUQCNV-RITPCOANSA-N -1 0 189.211 -0.142 20 0 ABADRM COC[C@H](C)C(=O)N[C@@H](C)C(=O)[O-] 308368971 491099157 /nfs/dbraw/zinc/09/91/57/491099157.db2.gz PKZALNWTOUQCNV-WDSKDSINSA-N -1 0 189.211 -0.142 20 0 ABADRM O=C([O-])C(=O)N(CCCO)C1CC1 308412413 491102129 /nfs/dbraw/zinc/10/21/29/491102129.db2.gz PBMCOIWZGKXBLW-UHFFFAOYSA-N -1 0 187.195 -0.556 20 0 ABADRM O=C([O-])C(=O)NCC1(CO)CCC1 308422156 491102765 /nfs/dbraw/zinc/10/27/65/491102765.db2.gz UEUKXNLKNOXKNJ-UHFFFAOYSA-N -1 0 187.195 -0.650 20 0 ABADRM CN(C[C@@H](O)C1CC1)C(=O)C(=O)[O-] 308466000 491105700 /nfs/dbraw/zinc/10/57/00/491105700.db2.gz JBYWISGKPRJGPA-ZCFIWIBFSA-N -1 0 187.195 -0.700 20 0 ABADRM CN(C[C@H](O)C1CC1)C(=O)C(=O)[O-] 308465999 491105739 /nfs/dbraw/zinc/10/57/39/491105739.db2.gz JBYWISGKPRJGPA-LURJTMIESA-N -1 0 187.195 -0.700 20 0 ABADRM CO[C@H]1C[C@@H](N(C)C(=O)C(=O)[O-])C1 308482432 491106419 /nfs/dbraw/zinc/10/64/19/491106419.db2.gz NVVXXDNUQBFACH-OLQVQODUSA-N -1 0 187.195 -0.293 20 0 ABADRM COC[C@H](C)C(=O)N[C@H](C)C(=O)[O-] 308486652 491107129 /nfs/dbraw/zinc/10/71/29/491107129.db2.gz PKZALNWTOUQCNV-NTSWFWBYSA-N -1 0 189.211 -0.142 20 0 ABADRM COC[C@@H](C)C(=O)N[C@H](C)C(=O)[O-] 308486653 491107161 /nfs/dbraw/zinc/10/71/61/491107161.db2.gz PKZALNWTOUQCNV-PHDIDXHHSA-N -1 0 189.211 -0.142 20 0 ABADRM O=C([O-])CNC(=O)NCc1cc[nH]n1 308503310 491108850 /nfs/dbraw/zinc/10/88/50/491108850.db2.gz HPFWOMTWTTXMFO-UHFFFAOYSA-N -1 0 198.182 -0.707 20 0 ABADRM C[C@@H](NC(=O)Cc1ccon1)C(=O)[O-] 308516001 491109694 /nfs/dbraw/zinc/10/96/94/491109694.db2.gz MSYPRBOSVKXCMX-RXMQYKEDSA-N -1 0 198.178 -0.194 20 0 ABADRM CCn1cc(CNC(=O)C(=O)[O-])cn1 308517124 491109924 /nfs/dbraw/zinc/10/99/24/491109924.db2.gz NEAMTIYTMUWQHD-UHFFFAOYSA-N -1 0 197.194 -0.396 20 0 ABADRM Cc1nc(CN(C)C(=O)C(=O)[O-])no1 308537583 491110852 /nfs/dbraw/zinc/11/08/52/491110852.db2.gz TWBAPIGKKMSTPL-UHFFFAOYSA-N -1 0 199.166 -0.579 20 0 ABADRM CN(Cc1cnccn1)C(=O)C(=O)[O-] 308659436 491116425 /nfs/dbraw/zinc/11/64/25/491116425.db2.gz PKVZBSKTXCXUNK-UHFFFAOYSA-N -1 0 195.178 -0.480 20 0 ABADRM CCc1cc(CNC(=O)C(=O)[O-])on1 308677068 491117209 /nfs/dbraw/zinc/11/72/09/491117209.db2.gz WOEXMAIQPOJOPJ-UHFFFAOYSA-N -1 0 198.178 -0.062 20 0 ABADRM C[C@@H](O)C(=O)N[C@H]1CC[C@H]1C(=O)[O-] 1593426510 995230558 /nfs/dbraw/zinc/23/05/58/995230558.db2.gz CMJYJTSGCJCCKR-PBXRRBTRSA-N -1 0 187.195 -0.653 20 0 ABADRM C[C@H](O)C(=O)N[C@H]1CC[C@H]1C(=O)[O-] 1593426509 995230935 /nfs/dbraw/zinc/23/09/35/995230935.db2.gz CMJYJTSGCJCCKR-JKUQZMGJSA-N -1 0 187.195 -0.653 20 0 ABADRM C[C@H](O)C(=O)Nc1c[nH]nc1C(=O)[O-] 1593428124 995242787 /nfs/dbraw/zinc/24/27/87/995242787.db2.gz UALGJFQHOHKMKS-VKHMYHEASA-N -1 0 199.166 -0.573 20 0 ABADRM C[C@@H](O)C(=O)Nc1c[nH]nc1C(=O)[O-] 1593428123 995242957 /nfs/dbraw/zinc/24/29/57/995242957.db2.gz UALGJFQHOHKMKS-GSVOUGTGSA-N -1 0 199.166 -0.573 20 0 ABADRM C[C@@H](O)C1(NC(=O)CC(=O)[O-])CC1 1593437374 995280115 /nfs/dbraw/zinc/28/01/15/995280115.db2.gz RRVYQNCMBWTGGS-RXMQYKEDSA-N -1 0 187.195 -0.509 20 0 ABADRM C[C@H](O)C1(NC(=O)CC(=O)[O-])CC1 1593437618 995280247 /nfs/dbraw/zinc/28/02/47/995280247.db2.gz RRVYQNCMBWTGGS-YFKPBYRVSA-N -1 0 187.195 -0.509 20 0 ABADRM C[C@H](O)CNc1ccnc(C(=O)[O-])n1 1593471933 995401449 /nfs/dbraw/zinc/40/14/49/995401449.db2.gz IXVCGSNLTONWTE-YFKPBYRVSA-N -1 0 197.194 -0.611 20 0 ABADRM C[C@H](O)COC(=O)C1(C(=O)[O-])CC1 1593471914 995401702 /nfs/dbraw/zinc/40/17/02/995401702.db2.gz IVXVWJXQYRJFSF-YFKPBYRVSA-N -1 0 188.179 -0.225 20 0 ABADRM C[C@@H](O)CNc1ccnc(C(=O)[O-])n1 1593471931 995401777 /nfs/dbraw/zinc/40/17/77/995401777.db2.gz IXVCGSNLTONWTE-RXMQYKEDSA-N -1 0 197.194 -0.611 20 0 ABADRM C[C@@H](O)COC(=O)C1(C(=O)[O-])CC1 1593471911 995401863 /nfs/dbraw/zinc/40/18/63/995401863.db2.gz IVXVWJXQYRJFSF-RXMQYKEDSA-N -1 0 188.179 -0.225 20 0 ABADRM C[C@H](O)COC(=O)[C@H]1C[C@H]1C(=O)[O-] 1593472833 995409909 /nfs/dbraw/zinc/40/99/09/995409909.db2.gz YLKCAFMKWKRZRI-JKUQZMGJSA-N -1 0 188.179 -0.369 20 0 ABADRM C[C@@H](O)COC(=O)[C@H]1C[C@H]1C(=O)[O-] 1593472834 995410009 /nfs/dbraw/zinc/41/00/09/995410009.db2.gz YLKCAFMKWKRZRI-PBXRRBTRSA-N -1 0 188.179 -0.369 20 0 ABADRM C[C@@H](OC(=O)C1CC1)C(=O)C(=O)[O-] 1593499636 995492812 /nfs/dbraw/zinc/49/28/12/995492812.db2.gz LEYNOVUZQXZIMY-SCSAIBSYSA-N -1 0 186.163 -0.018 20 0 ABADRM C[C@H](OC(=O)C1CC1)C(=O)C(=O)[O-] 1593499627 995492956 /nfs/dbraw/zinc/49/29/56/995492956.db2.gz LEYNOVUZQXZIMY-BYPYZUCNSA-N -1 0 186.163 -0.018 20 0 ABADRM C[C@H](OC(=O)c1cn[nH]n1)C(=O)[O-] 1593553155 995633075 /nfs/dbraw/zinc/63/30/75/995633075.db2.gz KBZNJHNEWDMMIB-VKHMYHEASA-N -1 0 185.139 -0.565 20 0 ABADRM C[C@@H](OC(=O)c1cn[nH]n1)C(=O)[O-] 1593553154 995633157 /nfs/dbraw/zinc/63/31/57/995633157.db2.gz KBZNJHNEWDMMIB-GSVOUGTGSA-N -1 0 185.139 -0.565 20 0 ABADRM Cn1nncc1COCc1nn[n-]n1 1119539221 1446120727 /nfs/dbraw/zinc/12/07/27/1446120727.db2.gz ACAXKHLITOSNBY-UHFFFAOYSA-N -1 0 195.186 -0.955 20 0 ABADRM CCC1(C(=O)Nc2nn[n-]n2)COC1 755378243 1446159814 /nfs/dbraw/zinc/15/98/14/1446159814.db2.gz FDRLPCJFNRPMJL-UHFFFAOYSA-N -1 0 197.198 -0.435 20 0 ABADRM O=C(Nc1nnn[n-]1)c1ccncn1 201303161 1446379067 /nfs/dbraw/zinc/37/90/67/1446379067.db2.gz RISXGSQZZIUVNV-UHFFFAOYSA-N -1 0 191.154 -0.758 20 0 ABADRM O=C([O-])CNC(=O)c1nccs1 169824887 1188782244 /nfs/dbraw/zinc/78/22/44/1188782244.db2.gz OYGRGERUIIPINE-UHFFFAOYSA-N -1 0 186.192 -0.043 20 0 ABADRM CCNC(=S)N(C)CC(=O)[O-] 170304750 1188782491 /nfs/dbraw/zinc/78/24/91/1188782491.db2.gz CFDZDDBSRWDJMO-UHFFFAOYSA-N -1 0 176.241 -0.103 20 0 ABADRM CCN(CC(=O)[O-])CC(=O)OC 200642628 1188784501 /nfs/dbraw/zinc/78/45/01/1188784501.db2.gz HWRQNXRYDDVNRR-UHFFFAOYSA-N -1 0 175.184 -0.434 20 0 ABADRM CO[N-]C(=O)Cc1cncn1C 306543516 1188799635 /nfs/dbraw/zinc/79/96/35/1188799635.db2.gz WQMISLCMIHYSCJ-UHFFFAOYSA-N -1 0 169.184 -0.360 20 0 ABADRM CC(C)N(C)C(=O)c1nc(=O)[nH][n-]1 306545051 1188799845 /nfs/dbraw/zinc/79/98/45/1188799845.db2.gz CIEYBVZJMUYQFX-UHFFFAOYSA-N -1 0 184.199 -0.422 20 0 ABADRM CN(C(=O)c1nc(=O)[nH][n-]1)C1CC1 306768470 1188801639 /nfs/dbraw/zinc/80/16/39/1188801639.db2.gz YZZPNMDZUMGAGC-UHFFFAOYSA-N -1 0 182.183 -0.668 20 0 ABADRM COCc1n[n-]c(S(C)(=O)=O)n1 306986500 1188802982 /nfs/dbraw/zinc/80/29/82/1188802982.db2.gz OWVCCTSVFTYTAQ-UHFFFAOYSA-N -1 0 191.212 -0.645 20 0 ABADRM CCO[N-]C(=O)C(C)(C)O 307038110 1188804666 /nfs/dbraw/zinc/80/46/66/1188804666.db2.gz PGBXQXCPHMCWKS-UHFFFAOYSA-N -1 0 147.174 -0.175 20 0 ABADRM CO[N-]C(=O)[C@H]1CCC(=O)N1C 307689564 1188809398 /nfs/dbraw/zinc/80/93/98/1188809398.db2.gz NPNKUQWKQNWPRC-RXMQYKEDSA-N -1 0 172.184 -0.715 20 0 ABADRM CCO[N-]C(=O)CO[C@@H]1CCOC1 308299022 1188811189 /nfs/dbraw/zinc/81/11/89/1188811189.db2.gz JJAWMJQXHVGQMB-SSDOTTSWSA-N -1 0 189.211 -0.140 20 0 ABADRM CCO[N-]C(=O)CO[C@H]1CCOC1 308299024 1188811265 /nfs/dbraw/zinc/81/12/65/1188811265.db2.gz JJAWMJQXHVGQMB-ZETCQYMHSA-N -1 0 189.211 -0.140 20 0 ABADRM O=C(NCCCF)c1n[nH]c(=O)[n-]1 379376696 1188817483 /nfs/dbraw/zinc/81/74/83/1188817483.db2.gz URYLHTNFUYOYSK-UHFFFAOYSA-N -1 0 188.162 -0.400 20 0 ABADRM CO[N-]C(=O)C(=O)NCC(F)F 388391731 1188820152 /nfs/dbraw/zinc/82/01/52/1188820152.db2.gz CJKRQXUWZALAFP-UHFFFAOYSA-N -1 0 182.126 -0.955 20 0 ABADRM CO[N-]C(=O)[C@H](O)CCSC 393624684 1188821346 /nfs/dbraw/zinc/82/13/46/1188821346.db2.gz VGEMSMOMMVFTJA-RXMQYKEDSA-N -1 0 179.241 -0.222 20 0 ABADRM CO[N-]C(=O)C1=NN(C)C(=O)C1 1328101532 1188835949 /nfs/dbraw/zinc/83/59/49/1188835949.db2.gz RJFZTKIMHOIBRO-UHFFFAOYSA-N -1 0 171.156 -0.583 20 0 ABADRM COCC=CC(=O)NCc1nnn[n-]1 1335507023 1188837275 /nfs/dbraw/zinc/83/72/75/1188837275.db2.gz NPSHPYJEOOCYJN-IHWYPQMZSA-N -1 0 197.198 -0.982 20 0 ABADRM COCC=CC(=O)NCc1nnn[n-]1 1335507024 1188837964 /nfs/dbraw/zinc/83/79/64/1188837964.db2.gz NPSHPYJEOOCYJN-NSCUHMNNSA-N -1 0 197.198 -0.982 20 0 ABADRM CC[C@H](CO)C(=O)N(C)c1nnn[n-]1 1339676555 1188839373 /nfs/dbraw/zinc/83/93/73/1188839373.db2.gz AASSQGYCKXKCJW-RXMQYKEDSA-N -1 0 199.214 -0.819 20 0 ABADRM CC[C@@H](CO)C(=O)N(C)c1nnn[n-]1 1339676556 1188839383 /nfs/dbraw/zinc/83/93/83/1188839383.db2.gz AASSQGYCKXKCJW-YFKPBYRVSA-N -1 0 199.214 -0.819 20 0 ABADRM c1nnsc1COCc1nnn[n-]1 1350623974 1188841097 /nfs/dbraw/zinc/84/10/97/1188841097.db2.gz UWSHEUDZRCOEQP-UHFFFAOYSA-N -1 0 198.211 -0.232 20 0 ABADRM CNc1ccnc(-c2nnn[n-]2)n1 1579431693 1188846143 /nfs/dbraw/zinc/84/61/43/1188846143.db2.gz WCEYPPGRJUCESA-UHFFFAOYSA-N -1 0 177.171 -0.880 20 0 ABADRM O=C(Nc1nnn[n-]1)c1ncc[nH]1 1586746985 1188847186 /nfs/dbraw/zinc/84/71/86/1188847186.db2.gz WNKCIWBNHXREDL-UHFFFAOYSA-N -1 0 179.143 -0.825 20 0 ABADRM CCN1CN([C@@H](C)C(=O)[O-])CC1=O 1610009981 1188847783 /nfs/dbraw/zinc/84/77/83/1188847783.db2.gz WLHIBOYJTVKVGQ-LURJTMIESA-N -1 0 186.211 -0.419 20 0 ABADRM CCN1CN([C@H](C)C(=O)[O-])CC1=O 1610009983 1188847820 /nfs/dbraw/zinc/84/78/20/1188847820.db2.gz WLHIBOYJTVKVGQ-ZCFIWIBFSA-N -1 0 186.211 -0.419 20 0 ABADRM CC1=NO[C@H](C(=O)Nc2nn[n-]n2)C1 828074726 1446533168 /nfs/dbraw/zinc/53/31/68/1446533168.db2.gz WWMYKAGRBUEVDU-BYPYZUCNSA-N -1 0 196.170 -0.697 20 0 ABADRM CNC(=O)c1ccc(-c2nn[n-]n2)[nH]1 826068855 1446540514 /nfs/dbraw/zinc/54/05/14/1446540514.db2.gz ZWWDSQFXQSAARC-UHFFFAOYSA-N -1 0 192.182 -0.446 20 0 ABADRM C[C@@H](c1nncn1C)N(C)CC(=O)[O-] 1593737598 996337195 /nfs/dbraw/zinc/33/71/95/996337195.db2.gz JCRCEMGXKZRLOD-LURJTMIESA-N -1 0 198.226 -0.108 20 0 ABADRM C[C@H](c1nncn1C)N(C)CC(=O)[O-] 1593737599 996337291 /nfs/dbraw/zinc/33/72/91/996337291.db2.gz JCRCEMGXKZRLOD-ZCFIWIBFSA-N -1 0 198.226 -0.108 20 0 ABADRM CN(C(=O)C(C)(F)F)c1nn[n-]n1 912616307 1446740784 /nfs/dbraw/zinc/74/07/84/1446740784.db2.gz ATIYCCXHMSCJLH-UHFFFAOYSA-N -1 0 191.141 -0.182 20 0 ABADRM CC(=O)CCC(=O)NCc1nn[n-]n1 203576493 1446804734 /nfs/dbraw/zinc/80/47/34/1446804734.db2.gz YWRLPIQGZYICGR-UHFFFAOYSA-N -1 0 197.198 -0.815 20 0 ABADRM COC(=O)CN1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 1598863954 996699295 /nfs/dbraw/zinc/69/92/95/996699295.db2.gz RKTYWOGPCCUTDC-BDINMYNLSA-N -1 0 199.206 -0.578 20 0 ABADRM Cc1n[nH]cc1C(=O)Nc1nnn[n-]1 709791814 1446898534 /nfs/dbraw/zinc/89/85/34/1446898534.db2.gz UQFMPWLZMPZGOQ-UHFFFAOYSA-N -1 0 193.170 -0.516 20 0 ABADRM CC(=O)N(C)c1nn[n-]n1 1119655369 1446906147 /nfs/dbraw/zinc/90/61/47/1446906147.db2.gz GSAGUVZQUXNMJT-UHFFFAOYSA-N -1 0 141.134 -0.818 20 0 ABADRM CCC(=O)N1CC[C@@H](c2nn[n-]n2)C1 720625496 1446921718 /nfs/dbraw/zinc/92/17/18/1446921718.db2.gz WSBQJZKRZVNKBB-ZCFIWIBFSA-N -1 0 195.226 -0.074 20 0 ABADRM CCONC(=O)CCCc1nn[n-]n1 873912901 1446929192 /nfs/dbraw/zinc/92/91/92/1446929192.db2.gz MEWQBCLOECYFCG-UHFFFAOYSA-N -1 0 199.214 -0.410 20 0 ABADRM COC[C@H](NCc1cc[nH]n1)C(=O)[O-] 1599176615 996857848 /nfs/dbraw/zinc/85/78/48/996857848.db2.gz FQQZNBKLDCOAQA-ZETCQYMHSA-N -1 0 199.210 -0.401 20 0 ABADRM COC[C@@H](NCc1cc[nH]n1)C(=O)[O-] 1599176613 996858979 /nfs/dbraw/zinc/85/89/79/996858979.db2.gz FQQZNBKLDCOAQA-SSDOTTSWSA-N -1 0 199.210 -0.401 20 0 ABADRM CC[C@](C)(O)C(=O)N(C)c1nn[n-]n1 825531620 1447044069 /nfs/dbraw/zinc/04/40/69/1447044069.db2.gz MPMUMGKEPUACCQ-ZETCQYMHSA-N -1 0 199.214 -0.677 20 0 ABADRM COC[C@H](OC(C)=O)C(=O)[O-] 1599182460 996967229 /nfs/dbraw/zinc/96/72/29/996967229.db2.gz NVVVDTVDVVZUAW-YFKPBYRVSA-N -1 0 162.141 -0.351 20 0 ABADRM COC[C@@H](OC(C)=O)C(=O)[O-] 1599182456 996967557 /nfs/dbraw/zinc/96/75/57/996967557.db2.gz NVVVDTVDVVZUAW-RXMQYKEDSA-N -1 0 162.141 -0.351 20 0 ABADRM CN(C(=O)C1(C)COC1)c1nn[n-]n1 892954864 1447115563 /nfs/dbraw/zinc/11/55/63/1447115563.db2.gz TZBKFXXJKVWCHR-UHFFFAOYSA-N -1 0 197.198 -0.801 20 0 ABADRM CN(C(=O)C1CSC1)c1nn[n-]n1 912616938 1447158333 /nfs/dbraw/zinc/15/83/33/1447158333.db2.gz QNARKRAWIHFNQO-UHFFFAOYSA-N -1 0 199.239 -0.475 20 0 ABADRM CCC[C@](C)(O)C(=O)Nc1nn[n-]n1 676335208 1447188614 /nfs/dbraw/zinc/18/86/14/1447188614.db2.gz AUQYFLLRLDNPTM-ZETCQYMHSA-N -1 0 199.214 -0.311 20 0 ABADRM CC[C@@](C)(O)C(=O)Nc1nn[n-]n1 1147758783 1447334401 /nfs/dbraw/zinc/33/44/01/1447334401.db2.gz UNZMUTYJQFSWLT-ZCFIWIBFSA-N -1 0 185.187 -0.701 20 0 ABADRM COCC1CN(C(=O)CC(=O)[O-])C1 1599206331 997415370 /nfs/dbraw/zinc/41/53/70/997415370.db2.gz HQSATXQHLUCUGO-UHFFFAOYSA-N -1 0 187.195 -0.434 20 0 ABADRM COC/C=C/C(=O)N1CC[C@H]1C(=O)[O-] 1599207968 997444782 /nfs/dbraw/zinc/44/47/82/997444782.db2.gz IMWXQPGRRTXWCD-AIYRYJHASA-N -1 0 199.206 -0.126 20 0 ABADRM COC/C=C\C(=O)N1CC[C@H]1C(=O)[O-] 1599207974 997444826 /nfs/dbraw/zinc/44/48/26/997444826.db2.gz IMWXQPGRRTXWCD-XDVGHUOJSA-N -1 0 199.206 -0.126 20 0 ABADRM COC/C=C/C(=O)N1CC[C@@H]1C(=O)[O-] 1599207972 997444877 /nfs/dbraw/zinc/44/48/77/997444877.db2.gz IMWXQPGRRTXWCD-TYWZFMJISA-N -1 0 199.206 -0.126 20 0 ABADRM COC/C=C\C(=O)N1CC[C@@H]1C(=O)[O-] 1599207970 997444986 /nfs/dbraw/zinc/44/49/86/997444986.db2.gz IMWXQPGRRTXWCD-SKRYNEFJSA-N -1 0 199.206 -0.126 20 0 ABADRM COC/C=C\C(=O)N[C@@H](C)C(=O)[O-] 1599208763 997458918 /nfs/dbraw/zinc/45/89/18/997458918.db2.gz SUOBKQQZRAAKLG-SYDCGGLASA-N -1 0 187.195 -0.222 20 0 ABADRM COC/C=C/C(=O)N[C@@H](C)C(=O)[O-] 1599208764 997459170 /nfs/dbraw/zinc/45/91/70/997459170.db2.gz SUOBKQQZRAAKLG-YUDCMIJISA-N -1 0 187.195 -0.222 20 0 ABADRM CON(C)C(=O)NC[C@H](F)C(=O)[O-] 1599315070 997485000 /nfs/dbraw/zinc/48/50/00/997485000.db2.gz LJRMUZMRYDGRBD-BYPYZUCNSA-N -1 0 194.162 -0.388 20 0 ABADRM CON(C)CC(=O)NCCC(=O)[O-] 1599316258 997508289 /nfs/dbraw/zinc/50/82/89/997508289.db2.gz BKEJPZBUWMGQEN-UHFFFAOYSA-N -1 0 190.199 -0.930 20 0 ABADRM CONC(=O)c1cc(C(=O)[O-])no1 1599319862 997562144 /nfs/dbraw/zinc/56/21/44/997562144.db2.gz BSYQUEVAMLMNPU-UHFFFAOYSA-N -1 0 186.123 -0.336 20 0 ABADRM CONC(=O)c1cnc(C(=O)[O-])cn1 1599319869 997562121 /nfs/dbraw/zinc/56/21/21/997562121.db2.gz CEMLLNYEDUTFKF-UHFFFAOYSA-N -1 0 197.150 -0.534 20 0 ABADRM CONC(=O)NC/C=C(\C)C(=O)[O-] 1599320619 997574394 /nfs/dbraw/zinc/57/43/94/997574394.db2.gz LBOCVWLJAZBUBE-HWKANZROSA-N -1 0 188.183 -0.122 20 0 ABADRM CONC(=O)NC/C=C(/C)C(=O)[O-] 1599320621 997574853 /nfs/dbraw/zinc/57/48/53/997574853.db2.gz LBOCVWLJAZBUBE-HYXAFXHYSA-N -1 0 188.183 -0.122 20 0 ABADRM CONC(=O)NC1CC(C(=O)[O-])C1 1599320726 997576803 /nfs/dbraw/zinc/57/68/03/997576803.db2.gz PAWWWYJHAUFFLQ-UHFFFAOYSA-N -1 0 188.183 -0.290 20 0 ABADRM COCCCONC(=O)CC(=O)[O-] 1599227885 997791711 /nfs/dbraw/zinc/79/17/11/997791711.db2.gz MGUBBLFFCPOVAP-UHFFFAOYSA-N -1 0 191.183 -0.455 20 0 ABADRM COc1cc(NCC(=O)[O-])[nH]n1 1599443385 997967073 /nfs/dbraw/zinc/96/70/73/997967073.db2.gz DCILWCVMTBYRFT-UHFFFAOYSA-N -1 0 171.156 -0.085 20 0 ABADRM COCC(=O)N[C@@H](CCF)C(=O)[O-] 1599142645 998158985 /nfs/dbraw/zinc/15/89/85/998158985.db2.gz KHHHBOBWLDJZAH-YFKPBYRVSA-N -1 0 193.174 -0.438 20 0 ABADRM COCC(=O)N[C@H](CCF)C(=O)[O-] 1599142643 998159090 /nfs/dbraw/zinc/15/90/90/998159090.db2.gz KHHHBOBWLDJZAH-RXMQYKEDSA-N -1 0 193.174 -0.438 20 0 ABADRM COCC(=O)N[C@@H](C)/C=C/C(=O)[O-] 1599142885 998162130 /nfs/dbraw/zinc/16/21/30/998162130.db2.gz MXWXOHNPQRVXNK-YUDCMIJISA-N -1 0 187.195 -0.222 20 0 ABADRM COCC(=O)N[C@H](C)/C=C\C(=O)[O-] 1599142882 998162346 /nfs/dbraw/zinc/16/23/46/998162346.db2.gz MXWXOHNPQRVXNK-KGJQDRRLSA-N -1 0 187.195 -0.222 20 0 ABADRM COCC(=O)N[C@H](C)/C=C/C(=O)[O-] 1599142880 998162429 /nfs/dbraw/zinc/16/24/29/998162429.db2.gz MXWXOHNPQRVXNK-FCJGRKLLSA-N -1 0 187.195 -0.222 20 0 ABADRM COCC(=O)N[C@@H](C)/C=C\C(=O)[O-] 1599142883 998162475 /nfs/dbraw/zinc/16/24/75/998162475.db2.gz MXWXOHNPQRVXNK-SYDCGGLASA-N -1 0 187.195 -0.222 20 0 ABADRM COCC(=O)NC[C@H](F)C(=O)[O-] 1599143136 998166413 /nfs/dbraw/zinc/16/64/13/998166413.db2.gz NHRRYDLVSHMFMW-BYPYZUCNSA-N -1 0 179.147 -0.828 20 0 ABADRM COCC(=O)N[C@H]1CC[C@H]1C(=O)[O-] 1599143313 998169192 /nfs/dbraw/zinc/16/91/92/998169192.db2.gz YMZGPIXZVICOKX-RITPCOANSA-N -1 0 187.195 -0.388 20 0 ABADRM CC1=NO[C@H](C(=O)NCC(=O)[O-])C1 1594118834 998249163 /nfs/dbraw/zinc/24/91/63/998249163.db2.gz DAVVBGBEGAYHSI-YFKPBYRVSA-N -1 0 186.167 -0.648 20 0 ABADRM CC1=NO[C@@H](C(=O)NCC(=O)[O-])C1 1594118833 998249524 /nfs/dbraw/zinc/24/95/24/998249524.db2.gz DAVVBGBEGAYHSI-RXMQYKEDSA-N -1 0 186.167 -0.648 20 0 ABADRM C[C@H]1C(=O)N(C)CN1CC(=O)[O-] 1594129711 998332821 /nfs/dbraw/zinc/33/28/21/998332821.db2.gz UMKMOAOVTPDVEF-YFKPBYRVSA-N -1 0 172.184 -0.809 20 0 ABADRM C[C@@H]1C(=O)N(C)CN1CC(=O)[O-] 1594129707 998333003 /nfs/dbraw/zinc/33/30/03/998333003.db2.gz UMKMOAOVTPDVEF-RXMQYKEDSA-N -1 0 172.184 -0.809 20 0 ABADRM COCCn1cnc(C(=O)[O-])cc1=O 1599273924 998583293 /nfs/dbraw/zinc/58/32/93/998583293.db2.gz FJZGVMQUSQOSSV-UHFFFAOYSA-N -1 0 198.178 -0.412 20 0 ABADRM CO[C@H](C)C(=O)N[C@H](CF)C(=O)[O-] 1599035999 999083740 /nfs/dbraw/zinc/08/37/40/999083740.db2.gz JHKGYVZCSGSRQJ-RFZPGFLSSA-N -1 0 193.174 -0.440 20 0 ABADRM CO[C@@H](C)C(=O)N[C@H](CF)C(=O)[O-] 1599035998 999083754 /nfs/dbraw/zinc/08/37/54/999083754.db2.gz JHKGYVZCSGSRQJ-CRCLSJGQSA-N -1 0 193.174 -0.440 20 0 ABADRM CO[C@@H](C)C(=O)N[C@@H](CF)C(=O)[O-] 1599036001 999083837 /nfs/dbraw/zinc/08/38/37/999083837.db2.gz JHKGYVZCSGSRQJ-WHFBIAKZSA-N -1 0 193.174 -0.440 20 0 ABADRM CO[C@H](C)C(=O)N[C@@H](CF)C(=O)[O-] 1599036000 999083866 /nfs/dbraw/zinc/08/38/66/999083866.db2.gz JHKGYVZCSGSRQJ-UHNVWZDZSA-N -1 0 193.174 -0.440 20 0 ABADRM CCOC=CC(=O)Nc1nn[n-]n1 847504941 1449051811 /nfs/dbraw/zinc/05/18/11/1449051811.db2.gz JSBAHAZZCPOJOO-ARJAWSKDSA-N -1 0 183.171 -0.312 20 0 ABADRM C[C@@H]1CN(C(=O)CC(=O)[O-])CCC1=O 1594466549 999689681 /nfs/dbraw/zinc/68/96/81/999689681.db2.gz LAEAQKJSSAREQV-ZCFIWIBFSA-N -1 0 199.206 -0.101 20 0 ABADRM C[C@H]1CN(C(=O)CC(=O)[O-])CCC1=O 1594466548 999689709 /nfs/dbraw/zinc/68/97/09/999689709.db2.gz LAEAQKJSSAREQV-LURJTMIESA-N -1 0 199.206 -0.101 20 0 ABADRM CC=CC(=O)Nc1nnn[n-]1 34241558 1449172614 /nfs/dbraw/zinc/17/26/14/1449172614.db2.gz IKPHMWWBFOKCPU-NSCUHMNNSA-N -1 0 153.145 -0.286 20 0 ABADRM O=C(Nc1nn[n-]n1)C1=COCCO1 709794260 1449322781 /nfs/dbraw/zinc/32/27/81/1449322781.db2.gz UYLFORZGLSCJTE-UHFFFAOYSA-N -1 0 197.154 -0.974 20 0 ABADRM CCOC=CC(=O)NCc1nn[n-]n1 847484221 1449518224 /nfs/dbraw/zinc/51/82/24/1449518224.db2.gz VMKXFNOJZLXIGS-ONEGZZNKSA-N -1 0 197.198 -0.634 20 0 ABADRM CCC(=O)N1CC[C@H](c2nn[n-]n2)C1 720625495 1449564010 /nfs/dbraw/zinc/56/40/10/1449564010.db2.gz WSBQJZKRZVNKBB-LURJTMIESA-N -1 0 195.226 -0.074 20 0 ABADRM O=C(Cn1cccn1)Nc1nn[n-]n1 709778148 1449628815 /nfs/dbraw/zinc/62/88/15/1449628815.db2.gz SAWLWXVQKWOQFZ-UHFFFAOYSA-N -1 0 193.170 -0.965 20 0 ABADRM C[C@@H]1C[C@H](C(=O)Nc2nn[n-]n2)CO1 682223582 1449684981 /nfs/dbraw/zinc/68/49/81/1449684981.db2.gz GUFWCEHLNYZACY-UHNVWZDZSA-N -1 0 197.198 -0.437 20 0 ABADRM CC(C)[C@H](O)C(=O)N(C)c1nn[n-]n1 912617335 1449691171 /nfs/dbraw/zinc/69/11/71/1449691171.db2.gz RAGNNAIGIZTJHP-YFKPBYRVSA-N -1 0 199.214 -0.821 20 0 ABADRM O=C(Cc1ccoc1)Nc1nn[n-]n1 681279978 1449734970 /nfs/dbraw/zinc/73/49/70/1449734970.db2.gz XKHALVLOXZVKKY-UHFFFAOYSA-N -1 0 193.166 -0.026 20 0 ABADRM NC(=O)Cn1ccc(-c2nn[n-]n2)c1 826392475 1449773854 /nfs/dbraw/zinc/77/38/54/1449773854.db2.gz ZHECJCQBTSPFGK-UHFFFAOYSA-N -1 0 192.182 -0.847 20 0 ABADRM O=C(Nc1nn[n-]n1)[C@@H]1CC12CC2 710007753 1449777666 /nfs/dbraw/zinc/77/76/66/1449777666.db2.gz DVCGFJJHOWKNIO-BYPYZUCNSA-N -1 0 179.183 -0.062 20 0 ABADRM O=C([O-])C1(C(=O)N2CC[C@H](O)C2)CC1 61713385 697624038 /nfs/dbraw/zinc/62/40/38/697624038.db2.gz QBGYFQRZJQJOBI-LURJTMIESA-N -1 0 199.206 -0.556 20 0 ABADRM O=C([O-])[C@H]1C[C@@H]1C(=O)N1CC[C@@H](O)C1 61709489 697624082 /nfs/dbraw/zinc/62/40/82/697624082.db2.gz AYRBWRQIIONTEY-VQVTYTSYSA-N -1 0 199.206 -0.700 20 0 ABADRM O=C([O-])[C@H]1C[C@H]1C(=O)N1CC[C@@H](O)C1 61709487 697624204 /nfs/dbraw/zinc/62/42/04/697624204.db2.gz AYRBWRQIIONTEY-QYNIQEEDSA-N -1 0 199.206 -0.700 20 0 ABADRM COC[C@H](NC(=O)OC)C(=O)[O-] 83822982 697627504 /nfs/dbraw/zinc/62/75/04/697627504.db2.gz MXVMRYOHZNWUTC-BYPYZUCNSA-N -1 0 177.156 -0.558 20 0 ABADRM CN(C(=O)C1=COCC1)c1nnn[n-]1 912617625 1449849817 /nfs/dbraw/zinc/84/98/17/1449849817.db2.gz HVZXKOFKLRNIDT-UHFFFAOYSA-N -1 0 195.182 -0.533 20 0 ABADRM COC[C@H](C(=O)[O-])N(C)C(C)=O 114809583 697637091 /nfs/dbraw/zinc/63/70/91/697637091.db2.gz LMDAZEAGCNIGDK-ZCFIWIBFSA-N -1 0 175.184 -0.436 20 0 ABADRM CC(C)C[C@H](NC(=O)CO)C(=O)[O-] 140501989 697648127 /nfs/dbraw/zinc/64/81/27/697648127.db2.gz PDJGSOAQXMSXAQ-LURJTMIESA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)C(=O)[N-]S(C)(=O)=O 139963243 697648643 /nfs/dbraw/zinc/64/86/43/697648643.db2.gz IDAXQFBVXIUWCN-UHFFFAOYSA-N -1 0 165.214 -0.282 20 0 ABADRM CC[C@H](C(=O)[O-])C(=O)NC 145590906 697651451 /nfs/dbraw/zinc/65/14/51/697651451.db2.gz XYIBKYBDXNQGNR-BYPYZUCNSA-N -1 0 145.158 -0.157 20 0 ABADRM CC[C@@H](C(=O)[O-])C(=O)NC 145590710 697651579 /nfs/dbraw/zinc/65/15/79/697651579.db2.gz XYIBKYBDXNQGNR-SCSAIBSYSA-N -1 0 145.158 -0.157 20 0 ABADRM C[C@@H](CNC(=O)CO)CC(=O)[O-] 146979696 697652715 /nfs/dbraw/zinc/65/27/15/697652715.db2.gz ZAGBTUXETQGFOJ-RXMQYKEDSA-N -1 0 175.184 -0.794 20 0 ABADRM C[C@H](CNC(=O)CO)CC(=O)[O-] 146979892 697652802 /nfs/dbraw/zinc/65/28/02/697652802.db2.gz ZAGBTUXETQGFOJ-YFKPBYRVSA-N -1 0 175.184 -0.794 20 0 ABADRM CC(C)[C@@H](NC(=O)[C@H](C)O)C(=O)[O-] 149177332 697655231 /nfs/dbraw/zinc/65/52/31/697655231.db2.gz IJKKTQLUXOILBQ-NTSWFWBYSA-N -1 0 189.211 -0.407 20 0 ABADRM CCOCC(=O)[N-]S(C)(=O)=O 149950129 697655804 /nfs/dbraw/zinc/65/58/04/697655804.db2.gz FVZYWODMUBXJOU-UHFFFAOYSA-N -1 0 181.213 -0.901 20 0 ABADRM CCO[N-]C(=O)[C@H](C)S(C)(=O)=O 156911107 697657442 /nfs/dbraw/zinc/65/74/42/697657442.db2.gz WXUXQYQVQLFLKN-YFKPBYRVSA-N -1 0 195.240 -0.513 20 0 ABADRM CCO[N-]C(=O)[C@@H](C)S(C)(=O)=O 156910953 697657474 /nfs/dbraw/zinc/65/74/74/697657474.db2.gz WXUXQYQVQLFLKN-RXMQYKEDSA-N -1 0 195.240 -0.513 20 0 ABADRM O=C([O-])[C@@H]1CCCN(C(=O)CO)C1 165571213 697670088 /nfs/dbraw/zinc/67/00/88/697670088.db2.gz AFAAWLACQYSRBO-ZCFIWIBFSA-N -1 0 187.195 -0.698 20 0 ABADRM COCCO[N-]C(=O)[C@H](C)OC 168814571 697677507 /nfs/dbraw/zinc/67/75/07/697677507.db2.gz YJQGQKFBFOANIO-LURJTMIESA-N -1 0 177.200 -0.285 20 0 ABADRM COC(=O)N[C@H](CC(C)=O)C(=O)[O-] 170311256 697679265 /nfs/dbraw/zinc/67/92/65/697679265.db2.gz IYYHYWHRSQLZQA-RXMQYKEDSA-N -1 0 189.167 -0.225 20 0 ABADRM O=C([O-])c1cc(NCCCO)ncn1 199905318 697680852 /nfs/dbraw/zinc/68/08/52/697680852.db2.gz VYJWZTHDCOWUJY-UHFFFAOYSA-N -1 0 197.194 -0.031 20 0 ABADRM CO[C@@H](CNc1cnccn1)C(=O)[O-] 227288035 697695443 /nfs/dbraw/zinc/69/54/43/697695443.db2.gz LRCBRLLXZFKWIZ-LURJTMIESA-N -1 0 197.194 -0.012 20 0 ABADRM CC(=O)NCCn1cnc(C(=O)[O-])c1 231625517 697704299 /nfs/dbraw/zinc/70/42/99/697704299.db2.gz FDGADJPTSPHBGF-UHFFFAOYSA-N -1 0 197.194 -0.283 20 0 ABADRM CC(=O)Cn1ccnc1-c1nn[n-]n1 823967186 1449950202 /nfs/dbraw/zinc/95/02/02/1449950202.db2.gz JWZCLRFRHYRCHY-UHFFFAOYSA-N -1 0 192.182 -0.348 20 0 ABADRM CC(C)O[N-]C(=O)[C@H]1COCCO1 306785078 697734082 /nfs/dbraw/zinc/73/40/82/697734082.db2.gz IZBCEOHGPQMDBW-SSDOTTSWSA-N -1 0 189.211 -0.142 20 0 ABADRM CC(C)O[N-]C(=O)[C@@H]1COCCO1 306785087 697734091 /nfs/dbraw/zinc/73/40/91/697734091.db2.gz IZBCEOHGPQMDBW-ZETCQYMHSA-N -1 0 189.211 -0.142 20 0 ABADRM CC(=O)[N-]S(=O)(=O)CCCF 307667740 697748360 /nfs/dbraw/zinc/74/83/60/697748360.db2.gz IESFAOVWOQAKOW-UHFFFAOYSA-N -1 0 183.204 -0.188 20 0 ABADRM CCNC(=O)CC(=O)[N-]OC 307684640 697749864 /nfs/dbraw/zinc/74/98/64/697749864.db2.gz JFHWMKOSSICOIA-UHFFFAOYSA-N -1 0 160.173 -0.810 20 0 ABADRM COC[C@](C)(O)C(=O)[N-]OC 307689373 697750315 /nfs/dbraw/zinc/75/03/15/697750315.db2.gz NCKCZHMXKGNCOL-LURJTMIESA-N -1 0 163.173 -0.939 20 0 ABADRM COC[C@@](C)(O)C(=O)[N-]OC 307689374 697750338 /nfs/dbraw/zinc/75/03/38/697750338.db2.gz NCKCZHMXKGNCOL-ZCFIWIBFSA-N -1 0 163.173 -0.939 20 0 ABADRM CCOCC(=O)[N-]OCCO 307897399 697752282 /nfs/dbraw/zinc/75/22/82/697752282.db2.gz JWWZKGUTTZDIQW-UHFFFAOYSA-N -1 0 163.173 -0.937 20 0 ABADRM CS[C@H](C)C(=O)[N-]OCCO 307906399 697752893 /nfs/dbraw/zinc/75/28/93/697752893.db2.gz RUROFAULTKOZKK-RXMQYKEDSA-N -1 0 179.241 -0.222 20 0 ABADRM CS[C@@H](C)C(=O)[N-]OCCO 307906401 697753142 /nfs/dbraw/zinc/75/31/42/697753142.db2.gz RUROFAULTKOZKK-YFKPBYRVSA-N -1 0 179.241 -0.222 20 0 ABADRM CCO[C@H](C)C(=O)[N-]OCCO 307971691 697754106 /nfs/dbraw/zinc/75/41/06/697754106.db2.gz HPMIIIPOMXGZLI-ZCFIWIBFSA-N -1 0 177.200 -0.549 20 0 ABADRM CC[C@@H](C(=O)[N-]OC)C(=O)OC 307964644 697754282 /nfs/dbraw/zinc/75/42/82/697754282.db2.gz ZVZOHGNDTIQWRU-YFKPBYRVSA-N -1 0 175.184 -0.137 20 0 ABADRM COCCCO[N-]C(=O)C(C)(C)O 308327157 697767266 /nfs/dbraw/zinc/76/72/66/697767266.db2.gz GEIZEIFFCQZOJM-UHFFFAOYSA-N -1 0 191.227 -0.158 20 0 ABADRM CCC[C@](C)(O)C(=O)[N-]OCCO 308327178 697767289 /nfs/dbraw/zinc/76/72/89/697767289.db2.gz GFEZBFYTMRMHRM-QMMMGPOBSA-N -1 0 191.227 -0.422 20 0 ABADRM CCC[C@@](C)(O)C(=O)[N-]OCCO 308327177 697767237 /nfs/dbraw/zinc/76/72/37/697767237.db2.gz GFEZBFYTMRMHRM-MRVPVSSYSA-N -1 0 191.227 -0.422 20 0 ABADRM Cn1ncc(C(=O)NCCC(=O)[O-])n1 308494471 697774405 /nfs/dbraw/zinc/77/44/05/697774405.db2.gz SJUJBACVMIJWGB-UHFFFAOYSA-N -1 0 198.182 -0.980 20 0 ABADRM CSCCO[N-]C(=O)[C@@H](C)O 378970732 697795810 /nfs/dbraw/zinc/79/58/10/697795810.db2.gz HAIFATGCUNRRKS-RXMQYKEDSA-N -1 0 179.241 -0.222 20 0 ABADRM CC(=O)N[C@H](C)C(=O)[N-]OC(C)C 379073871 697797409 /nfs/dbraw/zinc/79/74/09/697797409.db2.gz BVXIDNPNPZYKHC-ZCFIWIBFSA-N -1 0 188.227 -0.033 20 0 ABADRM CC(=O)N[C@@H](C)C(=O)[N-]OC(C)C 379073870 697797475 /nfs/dbraw/zinc/79/74/75/697797475.db2.gz BVXIDNPNPZYKHC-LURJTMIESA-N -1 0 188.227 -0.033 20 0 ABADRM CC(=O)N(C)CC(=O)[N-]OC(C)C 379091056 697797679 /nfs/dbraw/zinc/79/76/79/697797679.db2.gz LDPVQYISLDVVSB-UHFFFAOYSA-N -1 0 188.227 -0.079 20 0 ABADRM CC(C)O[N-]C(=O)CS(C)(=O)=O 379099447 697798079 /nfs/dbraw/zinc/79/80/79/697798079.db2.gz ODRQCKFQXHTIMG-UHFFFAOYSA-N -1 0 195.240 -0.513 20 0 ABADRM CC(C)O[N-]C(=O)Cn1cncn1 379111372 697798435 /nfs/dbraw/zinc/79/84/35/697798435.db2.gz SCNMCRPJRMMYTH-UHFFFAOYSA-N -1 0 184.199 -0.266 20 0 ABADRM COCCO[N-]C(=O)[C@H](C)O 379214980 697800495 /nfs/dbraw/zinc/80/04/95/697800495.db2.gz GXCHUDDABJHYJX-YFKPBYRVSA-N -1 0 163.173 -0.939 20 0 ABADRM CCOCCO[N-]C(=O)CO 379285571 697803016 /nfs/dbraw/zinc/80/30/16/697803016.db2.gz GVBJNYTXZBXUGA-UHFFFAOYSA-N -1 0 163.173 -0.937 20 0 ABADRM CC(C)OCC(=O)[N-]S(C)(=O)=O 379320861 697814893 /nfs/dbraw/zinc/81/48/93/697814893.db2.gz ZAIZVRDHCHGWGY-UHFFFAOYSA-N -1 0 195.240 -0.513 20 0 ABADRM CCCC(=O)NCC(=O)[N-]OC 379327481 697820968 /nfs/dbraw/zinc/82/09/68/697820968.db2.gz KVLYNHSGMAUYRE-UHFFFAOYSA-N -1 0 174.200 -0.420 20 0 ABADRM CO[N-]C(=O)C1(C(=O)OC)CC1 379327388 697821018 /nfs/dbraw/zinc/82/10/18/697821018.db2.gz KKWBGTDPEXJDQY-UHFFFAOYSA-N -1 0 173.168 -0.383 20 0 ABADRM COCCCO[N-]C(=O)[C@@H](C)O 379328194 697821265 /nfs/dbraw/zinc/82/12/65/697821265.db2.gz OFCQQEHISZMCSI-ZCFIWIBFSA-N -1 0 177.200 -0.549 20 0 ABADRM COCC(=O)[N-]OCC(C)(C)O 379327818 697821296 /nfs/dbraw/zinc/82/12/96/697821296.db2.gz MNRULSUTJPKCRM-UHFFFAOYSA-N -1 0 177.200 -0.549 20 0 ABADRM CNC(=O)C(=O)[N-]OC/C=C\Cl 379328802 697822781 /nfs/dbraw/zinc/82/27/81/697822781.db2.gz RFTGNLAFCDXEMK-IHWYPQMZSA-N -1 0 192.602 -0.467 20 0 ABADRM CNC(=O)C(=O)[N-]OC/C=C/Cl 379328803 697822796 /nfs/dbraw/zinc/82/27/96/697822796.db2.gz RFTGNLAFCDXEMK-NSCUHMNNSA-N -1 0 192.602 -0.467 20 0 ABADRM O=C(CO)[N-]OCCC(F)(F)F 379330973 697825331 /nfs/dbraw/zinc/82/53/31/697825331.db2.gz ZBTFPFBFEXWEKK-UHFFFAOYSA-N -1 0 187.117 -0.021 20 0 ABADRM CS[C@H](C)C(=O)[N-]OCC(N)=O 379330881 697825402 /nfs/dbraw/zinc/82/54/02/697825402.db2.gz YQSREIHLBUGYMQ-SCSAIBSYSA-N -1 0 192.240 -0.729 20 0 ABADRM CS[C@@H](C)C(=O)[N-]OCC(N)=O 379330880 697825406 /nfs/dbraw/zinc/82/54/06/697825406.db2.gz YQSREIHLBUGYMQ-BYPYZUCNSA-N -1 0 192.240 -0.729 20 0 ABADRM CCO[N-]C(=O)CNC(=O)CC 379335073 697828383 /nfs/dbraw/zinc/82/83/83/697828383.db2.gz NVNPECQAQLXKIR-UHFFFAOYSA-N -1 0 174.200 -0.420 20 0 ABADRM O=C(CC(F)(F)F)[N-]OCCO 379335106 697828401 /nfs/dbraw/zinc/82/84/01/697828401.db2.gz RMHBVDLOZBQCIF-UHFFFAOYSA-N -1 0 187.117 -0.021 20 0 ABADRM CCS(=O)(=O)[N-]C(=O)[C@@H](C)OC 379336097 697829605 /nfs/dbraw/zinc/82/96/05/697829605.db2.gz ZATMGXXKAXGWDK-RXMQYKEDSA-N -1 0 195.240 -0.513 20 0 ABADRM CCS(=O)(=O)[N-]C(=O)[C@H](C)OC 379336098 697829674 /nfs/dbraw/zinc/82/96/74/697829674.db2.gz ZATMGXXKAXGWDK-YFKPBYRVSA-N -1 0 195.240 -0.513 20 0 ABADRM COC[C@@H](C)S(=O)(=O)[N-]C(C)=O 379337473 697830617 /nfs/dbraw/zinc/83/06/17/697830617.db2.gz XOIJCSXWRPEJJB-RXMQYKEDSA-N -1 0 195.240 -0.513 20 0 ABADRM COC[C@H](C)S(=O)(=O)[N-]C(C)=O 379337474 697830729 /nfs/dbraw/zinc/83/07/29/697830729.db2.gz XOIJCSXWRPEJJB-YFKPBYRVSA-N -1 0 195.240 -0.513 20 0 ABADRM CC(C)OCCO[N-]C(=O)CO 379337296 697830773 /nfs/dbraw/zinc/83/07/73/697830773.db2.gz WKLRPGVFPJDPLJ-UHFFFAOYSA-N -1 0 177.200 -0.549 20 0 ABADRM COCCCOCC(=O)[N-]OC 379338834 697832346 /nfs/dbraw/zinc/83/23/46/697832346.db2.gz QIFVPSVXPHNVFD-UHFFFAOYSA-N -1 0 177.200 -0.283 20 0 ABADRM CCC1(C(=O)[N-]OCCO)COC1 379358464 697839791 /nfs/dbraw/zinc/83/97/91/697839791.db2.gz VJWZYIOCSABDBX-UHFFFAOYSA-N -1 0 189.211 -0.547 20 0 ABADRM O=C(Cc1ccco1)[N-]OCCO 379358999 697840272 /nfs/dbraw/zinc/84/02/72/697840272.db2.gz XEGLDUCBHCONCQ-UHFFFAOYSA-N -1 0 185.179 -0.138 20 0 ABADRM C[C@H](O)C(=O)[N-]OC[C@@H]1CCOC1 379366854 697845927 /nfs/dbraw/zinc/84/59/27/697845927.db2.gz SYTKKEJPVOIOMP-NKWVEPMBSA-N -1 0 189.211 -0.549 20 0 ABADRM C[C@H](O)C(=O)[N-]OC[C@H]1CCOC1 379366853 697846031 /nfs/dbraw/zinc/84/60/31/697846031.db2.gz SYTKKEJPVOIOMP-BQBZGAKWSA-N -1 0 189.211 -0.549 20 0 ABADRM O=C([O-])C(=O)NCCOC1CCC1 379372090 697849185 /nfs/dbraw/zinc/84/91/85/697849185.db2.gz JBBVQWSQAUAOST-UHFFFAOYSA-N -1 0 187.195 -0.244 20 0 ABADRM O=C(OCc1n[nH]c(=O)[n-]1)C1CC1 379375042 697850935 /nfs/dbraw/zinc/85/09/35/697850935.db2.gz OGYLITSOMOZSGB-UHFFFAOYSA-N -1 0 183.167 -0.037 20 0 ABADRM CCO[N-]C(=O)C(C)(C)NC(C)=O 379375502 697851578 /nfs/dbraw/zinc/85/15/78/697851578.db2.gz PWEYZESYGPMIJR-UHFFFAOYSA-N -1 0 188.227 -0.031 20 0 ABADRM CCOCCO[N-]C(=O)C(C)(C)O 379375668 697851810 /nfs/dbraw/zinc/85/18/10/697851810.db2.gz QEMZLYAQUNZIBE-UHFFFAOYSA-N -1 0 191.227 -0.158 20 0 ABADRM COCC(=O)[N-]OC[C@H]1CCOC1 379382139 697858202 /nfs/dbraw/zinc/85/82/02/697858202.db2.gz DRJLHDXWZSZQDG-ZETCQYMHSA-N -1 0 189.211 -0.283 20 0 ABADRM COCC(=O)[N-]OC[C@@H]1CCOC1 379382137 697858210 /nfs/dbraw/zinc/85/82/10/697858210.db2.gz DRJLHDXWZSZQDG-SSDOTTSWSA-N -1 0 189.211 -0.283 20 0 ABADRM COCCO[N-]C(=O)[C@@H](O)C(C)C 379389749 697865258 /nfs/dbraw/zinc/86/52/58/697865258.db2.gz MFNGCOGDSKBMOD-ZETCQYMHSA-N -1 0 191.227 -0.303 20 0 ABADRM CCC[C@@H](NC(N)=O)C(=O)[N-]OC 379397184 697872012 /nfs/dbraw/zinc/87/20/12/697872012.db2.gz DLQBTUWHTARXQK-RXMQYKEDSA-N -1 0 189.215 -0.499 20 0 ABADRM CC(C)OC(=O)CNC(=O)C(=O)[O-] 379399998 697875304 /nfs/dbraw/zinc/87/53/04/697875304.db2.gz HZRMSJMHBLFSJV-UHFFFAOYSA-N -1 0 189.167 -0.861 20 0 ABADRM COCCO[N-]C(=O)C1(C)COC1 379405291 697880390 /nfs/dbraw/zinc/88/03/90/697880390.db2.gz SYMJXLIQFPNSNZ-UHFFFAOYSA-N -1 0 189.211 -0.283 20 0 ABADRM CC(F)(F)CC(=O)[N-]OCC(N)=O 379405400 697880414 /nfs/dbraw/zinc/88/04/14/697880414.db2.gz TXPHFVXJIAUAHN-UHFFFAOYSA-N -1 0 196.153 -0.435 20 0 ABADRM CO[N-]C(=O)C(C)(C)NC(=O)OC 379411039 697886505 /nfs/dbraw/zinc/88/65/05/697886505.db2.gz HIJAGLJINLCXSE-UHFFFAOYSA-N -1 0 190.199 -0.201 20 0 ABADRM C[C@@H](O)C(=O)[N-]OC[C@@H]1CCOC1 379417027 697892130 /nfs/dbraw/zinc/89/21/30/697892130.db2.gz SYTKKEJPVOIOMP-RNFRBKRXSA-N -1 0 189.211 -0.549 20 0 ABADRM CC(C)[C@@](C)(O)C(=O)[N-]OCCO 379416801 697892246 /nfs/dbraw/zinc/89/22/46/697892246.db2.gz SJKMIAVVBZQSCL-MRVPVSSYSA-N -1 0 191.227 -0.567 20 0 ABADRM C[C@@H](O)C(=O)[N-]OC[C@H]1CCOC1 379417028 697892299 /nfs/dbraw/zinc/89/22/99/697892299.db2.gz SYTKKEJPVOIOMP-RQJHMYQMSA-N -1 0 189.211 -0.549 20 0 ABADRM CC(C)[C@](C)(O)C(=O)[N-]OCCO 379416802 697892443 /nfs/dbraw/zinc/89/24/43/697892443.db2.gz SJKMIAVVBZQSCL-QMMMGPOBSA-N -1 0 191.227 -0.567 20 0 ABADRM CO[N-]C(=O)CNC(=O)[C@@H]1C[C@H]1C 379417801 697892627 /nfs/dbraw/zinc/89/26/27/697892627.db2.gz VDPRAKZSBBWXQC-PHDIDXHHSA-N -1 0 186.211 -0.564 20 0 ABADRM CO[N-]C(=O)CNC(=O)[C@H]1C[C@@H]1C 379417803 697892635 /nfs/dbraw/zinc/89/26/35/697892635.db2.gz VDPRAKZSBBWXQC-WDSKDSINSA-N -1 0 186.211 -0.564 20 0 ABADRM CO[N-]C(=O)CNC(=O)[C@H]1C[C@H]1C 379417802 697892985 /nfs/dbraw/zinc/89/29/85/697892985.db2.gz VDPRAKZSBBWXQC-RITPCOANSA-N -1 0 186.211 -0.564 20 0 ABADRM CO[N-]C(=O)CNC(=O)[C@@H]1C[C@@H]1C 379417800 697893003 /nfs/dbraw/zinc/89/30/03/697893003.db2.gz VDPRAKZSBBWXQC-NTSWFWBYSA-N -1 0 186.211 -0.564 20 0 ABADRM O=C([O-])COCC(=O)N1C[C@H]2C[C@H]2C1 379473787 697895530 /nfs/dbraw/zinc/89/55/30/697895530.db2.gz WDLRZHOTHNEVLE-KNVOCYPGSA-N -1 0 199.206 -0.434 20 0 ABADRM COC1CN(C(=O)C2(C(=O)[O-])CC2)C1 379588650 697902640 /nfs/dbraw/zinc/90/26/40/697902640.db2.gz UJAYDALPSPVOJQ-UHFFFAOYSA-N -1 0 199.206 -0.292 20 0 ABADRM CCc1cc(CNC(=O)C(=O)[O-])[nH]n1 379624500 697905864 /nfs/dbraw/zinc/90/58/64/697905864.db2.gz JDHYSHIRAJQEMI-UHFFFAOYSA-N -1 0 197.194 -0.327 20 0 ABADRM Cn1[n-]nnc1=NCCOC1CCC1 379623941 697906087 /nfs/dbraw/zinc/90/60/87/697906087.db2.gz IJDCZHVSEKZSOD-UHFFFAOYSA-N -1 0 197.242 -0.387 20 0 ABADRM COCCO[N-]C(=O)[C@@H](C)O 381844352 697914663 /nfs/dbraw/zinc/91/46/63/697914663.db2.gz GXCHUDDABJHYJX-RXMQYKEDSA-N -1 0 163.173 -0.939 20 0 ABADRM CC(=O)NCC(=O)[N-]OC(C)C 382138888 697918985 /nfs/dbraw/zinc/91/89/85/697918985.db2.gz ZERZERJYPTYUDZ-UHFFFAOYSA-N -1 0 174.200 -0.421 20 0 ABADRM CS/C=C\C(=O)[N-]S(C)(=O)=O 388154574 697944342 /nfs/dbraw/zinc/94/43/42/697944342.db2.gz PCJDYXZARAGGGI-ARJAWSKDSA-N -1 0 195.265 -0.061 20 0 ABADRM O=C([N-]OCCO)C1(O)CCCC1 388246204 697946858 /nfs/dbraw/zinc/94/68/58/697946858.db2.gz SXYUTUFIQFZIIM-UHFFFAOYSA-N -1 0 189.211 -0.668 20 0 ABADRM O=C([N-]OCCO)[C@@H]1CCC=CO1 388220459 697945521 /nfs/dbraw/zinc/94/55/21/697945521.db2.gz HZLPHZCHASCNGF-ZETCQYMHSA-N -1 0 187.195 -0.281 20 0 ABADRM O=C([N-]OCCO)[C@H]1CCC=CO1 388220457 697945532 /nfs/dbraw/zinc/94/55/32/697945532.db2.gz HZLPHZCHASCNGF-SSDOTTSWSA-N -1 0 187.195 -0.281 20 0 ABADRM O=C(COCC1CC1)[N-]OCCO 388228405 697945955 /nfs/dbraw/zinc/94/59/55/697945955.db2.gz LHUUEHDAJKVLLS-UHFFFAOYSA-N -1 0 189.211 -0.547 20 0 ABADRM CCO[N-]C(=O)C(=O)NCC1CC1 388261109 697948159 /nfs/dbraw/zinc/94/81/59/697948159.db2.gz BHVKRIALJNOPCJ-UHFFFAOYSA-N -1 0 186.211 -0.420 20 0 ABADRM CCO[N-]C(=O)CNC(=O)OC 388387835 697956990 /nfs/dbraw/zinc/95/69/90/697956990.db2.gz AAXWOOTZQMSJRG-UHFFFAOYSA-N -1 0 176.172 -0.590 20 0 ABADRM CC[C@H](C)OCC(=O)[N-]OCCO 388296449 697951395 /nfs/dbraw/zinc/95/13/95/697951395.db2.gz LIQXQPZTXOMRDT-ZETCQYMHSA-N -1 0 191.227 -0.158 20 0 ABADRM CC[C@@H](C)OCC(=O)[N-]OCCO 388296448 697951397 /nfs/dbraw/zinc/95/13/97/697951397.db2.gz LIQXQPZTXOMRDT-SSDOTTSWSA-N -1 0 191.227 -0.158 20 0 ABADRM CCCNC(=O)CCC(=O)NOC 388339816 697953569 /nfs/dbraw/zinc/95/35/69/697953569.db2.gz JCYZJDKESDSSPL-UHFFFAOYSA-N -1 0 188.227 -0.030 20 0 ABADRM O=C([O-])C(=O)N[C@@H](CCO)C1CC1 388349451 697954233 /nfs/dbraw/zinc/95/42/33/697954233.db2.gz NVNMFQIOCMRQPO-LURJTMIESA-N -1 0 187.195 -0.652 20 0 ABADRM O=C([O-])C(=O)N[C@H](CCO)C1CC1 388349452 697954377 /nfs/dbraw/zinc/95/43/77/697954377.db2.gz NVNMFQIOCMRQPO-ZCFIWIBFSA-N -1 0 187.195 -0.652 20 0 ABADRM C[C@@H](O)C(=O)[N-]OCC(F)(F)F 388388803 697957664 /nfs/dbraw/zinc/95/76/64/697957664.db2.gz AGNQSQIGIGOEDH-GSVOUGTGSA-N -1 0 187.117 -0.023 20 0 ABADRM CCCOCC(=O)[N-]OCCO 388394046 697959206 /nfs/dbraw/zinc/95/92/06/697959206.db2.gz FVWVUNWAUKWSEQ-UHFFFAOYSA-N -1 0 177.200 -0.547 20 0 ABADRM CNC(=O)C(=O)[N-]OCCSC 388397637 697960136 /nfs/dbraw/zinc/96/01/36/697960136.db2.gz KCOOBQAXCDBCOU-UHFFFAOYSA-N -1 0 192.240 -0.857 20 0 ABADRM O=C(COC(F)F)[N-]OCCO 388400492 697960518 /nfs/dbraw/zinc/96/05/18/697960518.db2.gz NHZPKROOVCTXDA-UHFFFAOYSA-N -1 0 185.126 -0.734 20 0 ABADRM C#CCCS(=O)(=O)[N-]C(=O)CC 388401704 697961040 /nfs/dbraw/zinc/96/10/40/697961040.db2.gz ONCZWTWQLAWECB-UHFFFAOYSA-N -1 0 189.236 -0.134 20 0 ABADRM CCO[N-]C(=O)CS(=O)(=O)CC 388418627 697963291 /nfs/dbraw/zinc/96/32/91/697963291.db2.gz GKPABKCRKJPKLD-UHFFFAOYSA-N -1 0 195.240 -0.511 20 0 ABADRM CCOC(=O)NCC(=O)[N-]OC 388454205 697966858 /nfs/dbraw/zinc/96/68/58/697966858.db2.gz ZJFZBAQLKWQMDB-UHFFFAOYSA-N -1 0 176.172 -0.590 20 0 ABADRM COCCCC(=O)[N-]S(C)(=O)=O 388488376 697969616 /nfs/dbraw/zinc/96/96/16/697969616.db2.gz DXNNOUPBATYEHE-UHFFFAOYSA-N -1 0 195.240 -0.511 20 0 ABADRM CCOCC(=O)[N-]S(=O)(=O)CC 388491717 697969938 /nfs/dbraw/zinc/96/99/38/697969938.db2.gz HPOQNFGGJHACMI-UHFFFAOYSA-N -1 0 195.240 -0.511 20 0 ABADRM CCOCCS(=O)(=O)[N-]C(C)=O 388500334 697970972 /nfs/dbraw/zinc/97/09/72/697970972.db2.gz LWJSPZSBJBULBG-UHFFFAOYSA-N -1 0 195.240 -0.511 20 0 ABADRM C#CCCCC(=O)[N-]S(C)(=O)=O 388518091 697972454 /nfs/dbraw/zinc/97/24/54/697972454.db2.gz VIFNLJKAPWCHLJ-UHFFFAOYSA-N -1 0 189.236 -0.134 20 0 ABADRM CC(C)(C)[C@@H](O)C(=O)[N-]OCCO 388590473 697975369 /nfs/dbraw/zinc/97/53/69/697975369.db2.gz AHNCAPGOJXLOCI-LURJTMIESA-N -1 0 191.227 -0.567 20 0 ABADRM CC(C)(C)[C@H](O)C(=O)[N-]OCCO 388590474 697975553 /nfs/dbraw/zinc/97/55/53/697975553.db2.gz AHNCAPGOJXLOCI-ZCFIWIBFSA-N -1 0 191.227 -0.567 20 0 ABADRM COCCO[N-]C(=O)[C@H](O)C(C)C 388592552 697976073 /nfs/dbraw/zinc/97/60/73/697976073.db2.gz MFNGCOGDSKBMOD-SSDOTTSWSA-N -1 0 191.227 -0.303 20 0 ABADRM CC(=O)NCC(=O)[N-]OC1CCC1 388596499 697976392 /nfs/dbraw/zinc/97/63/92/697976392.db2.gz CYJHVHYUMRJLMN-UHFFFAOYSA-N -1 0 186.211 -0.277 20 0 ABADRM CC(C)(C)OCC(=O)[N-]OCCO 388687738 697987228 /nfs/dbraw/zinc/98/72/28/697987228.db2.gz KBAYVIXVWYZGTI-UHFFFAOYSA-N -1 0 191.227 -0.158 20 0 ABADRM CO[N-]C(=O)CNC(=O)C1CCC1 388783976 697995265 /nfs/dbraw/zinc/99/52/65/697995265.db2.gz KFOBLFPUCMWNQL-UHFFFAOYSA-N -1 0 186.211 -0.420 20 0 ABADRM CO[N-]C(=O)CN(C)C(=O)C1CC1 388873829 698001119 /nfs/dbraw/zinc/00/11/19/698001119.db2.gz HORKEDQRJVLVKA-UHFFFAOYSA-N -1 0 186.211 -0.468 20 0 ABADRM CCCCOCC(=O)[N-]OCCO 388915166 698003006 /nfs/dbraw/zinc/00/30/06/698003006.db2.gz QJRQDUJPVAXZCH-UHFFFAOYSA-N -1 0 191.227 -0.157 20 0 ABADRM Cc1nccn1CCNC(=O)C(=O)[O-] 393668587 698020373 /nfs/dbraw/zinc/02/03/73/698020373.db2.gz GNFQLWVRDPHKJZ-UHFFFAOYSA-N -1 0 197.194 -0.608 20 0 ABADRM CC(=O)C1(C(=O)[N-]OCCO)CC1 393435552 698017970 /nfs/dbraw/zinc/01/79/70/698017970.db2.gz SZWPXCLDFDDSGZ-UHFFFAOYSA-N -1 0 187.195 -0.604 20 0 ABADRM COCCCO[N-]C(=O)CO 393693778 698022245 /nfs/dbraw/zinc/02/22/45/698022245.db2.gz KWSUVMAJLQMQCA-UHFFFAOYSA-N -1 0 163.173 -0.937 20 0 ABADRM CO[C@@H](C(=O)[N-]OCCO)C1CC1 393717320 698025073 /nfs/dbraw/zinc/02/50/73/698025073.db2.gz AQLRLFSZUYNERH-SSDOTTSWSA-N -1 0 189.211 -0.549 20 0 ABADRM CO[C@H](C(=O)[N-]OCCO)C1CC1 393717321 698025325 /nfs/dbraw/zinc/02/53/25/698025325.db2.gz AQLRLFSZUYNERH-ZETCQYMHSA-N -1 0 189.211 -0.549 20 0 ABADRM COCC(=O)N1CC(C)(C(=O)[O-])C1 399150791 698042966 /nfs/dbraw/zinc/04/29/66/698042966.db2.gz FVJJTYLFTGYRBP-UHFFFAOYSA-N -1 0 187.195 -0.434 20 0 ABADRM Cn1[n-]nnc1=NCc1ncccn1 606263248 698048897 /nfs/dbraw/zinc/04/88/97/698048897.db2.gz IKTAKRVCJWCDCX-UHFFFAOYSA-N -1 0 191.198 -0.966 20 0 ABADRM CCC(F)(F)C(=O)[N-]OCC(N)=O 704287633 698052701 /nfs/dbraw/zinc/05/27/01/698052701.db2.gz ZSPJFCUNULAHAR-UHFFFAOYSA-N -1 0 196.153 -0.435 20 0 ABADRM C[C@H](O)CNc1cc(C(=O)[O-])ncn1 705791967 698054095 /nfs/dbraw/zinc/05/40/95/698054095.db2.gz TVDAIPTWMVFUTG-YFKPBYRVSA-N -1 0 197.194 -0.033 20 0 ABADRM C[C@@H](O)CNc1cc(C(=O)[O-])ncn1 705791966 698054335 /nfs/dbraw/zinc/05/43/35/698054335.db2.gz TVDAIPTWMVFUTG-RXMQYKEDSA-N -1 0 197.194 -0.033 20 0 ABADRM COCC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 725607261 698079250 /nfs/dbraw/zinc/07/92/50/698079250.db2.gz FBODVRRVEOEWHZ-BDINMYNLSA-N -1 0 199.206 -0.578 20 0 ABADRM O=C(NC1CC=CC1)c1cc(=O)[nH][n-]1 760152662 698087451 /nfs/dbraw/zinc/08/74/51/698087451.db2.gz XMHXGIPPPWKUOG-UHFFFAOYSA-N -1 0 193.206 -0.303 20 0 ABADRM CO[N-]C(=O)[C@H](OC)c1cnn(C)c1 798875049 698098508 /nfs/dbraw/zinc/09/85/08/698098508.db2.gz KMYUFNFUIKIUQA-SSDOTTSWSA-N -1 0 199.210 -0.215 20 0 ABADRM CO[N-]C(=O)[C@@H](OC)c1cnn(C)c1 798875050 698098565 /nfs/dbraw/zinc/09/85/65/698098565.db2.gz KMYUFNFUIKIUQA-ZETCQYMHSA-N -1 0 199.210 -0.215 20 0 ABADRM O=C1CC[C@@H](C(=O)[N-]OC2CCC2)N1 812788330 698104728 /nfs/dbraw/zinc/10/47/28/698104728.db2.gz LIIPXPIMQAUYHJ-ZETCQYMHSA-N -1 0 198.222 -0.135 20 0 ABADRM Cn1[n-]nnc1=NC/C=C\Cl 897502410 698164425 /nfs/dbraw/zinc/16/44/25/698164425.db2.gz DRXIJCCUJPMBGT-IHWYPQMZSA-N -1 0 173.607 -0.204 20 0 ABADRM CCC[C@@H](OC)C(=O)[N-]OCCO 898939587 698164556 /nfs/dbraw/zinc/16/45/56/698164556.db2.gz RHRCTTGBSNOYSA-SSDOTTSWSA-N -1 0 191.227 -0.158 20 0 ABADRM O=C(CSC1CC1)[N-]OCCO 898939837 698165068 /nfs/dbraw/zinc/16/50/68/698165068.db2.gz XNUNCTCUZRLXPP-UHFFFAOYSA-N -1 0 191.252 -0.078 20 0 ABADRM Cc1ccn(CC(=O)[N-]OCCO)n1 898939660 698165084 /nfs/dbraw/zinc/16/50/84/698165084.db2.gz UCQQATIWVJZFJA-UHFFFAOYSA-N -1 0 199.210 -0.768 20 0 ABADRM CCC[C@H](OC)C(=O)[N-]OCCO 898939588 698165218 /nfs/dbraw/zinc/16/52/18/698165218.db2.gz RHRCTTGBSNOYSA-ZETCQYMHSA-N -1 0 191.227 -0.158 20 0 ABADRM O=C([O-])C[C@H](NC(=O)CO)C1CC1 909075078 698166717 /nfs/dbraw/zinc/16/67/17/698166717.db2.gz WGFIDCJFKUZJKI-LURJTMIESA-N -1 0 187.195 -0.652 20 0 ABADRM C[C@H](CC(=O)[O-])NC(=O)[C@@H](C)O 909094444 698166734 /nfs/dbraw/zinc/16/67/34/698166734.db2.gz UPKDQMXRSIBLGZ-RFZPGFLSSA-N -1 0 175.184 -0.653 20 0 ABADRM C[C@H](CC(=O)[O-])NC(=O)C1CC(=O)C1 909094189 698166774 /nfs/dbraw/zinc/16/67/74/698166774.db2.gz NMWVICNSFYFMFP-RXMQYKEDSA-N -1 0 199.206 -0.055 20 0 ABADRM C[C@H](O)C(=O)N[C@H](C)CC(=O)[O-] 909094445 698166834 /nfs/dbraw/zinc/16/68/34/698166834.db2.gz UPKDQMXRSIBLGZ-UHNVWZDZSA-N -1 0 175.184 -0.653 20 0 ABADRM O=C([O-])C[C@@H](NC(=O)CO)C1CC1 909075079 698166895 /nfs/dbraw/zinc/16/68/95/698166895.db2.gz WGFIDCJFKUZJKI-ZCFIWIBFSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C([O-])CC1(NC(=O)CO)CCC1 909060829 698166928 /nfs/dbraw/zinc/16/69/28/698166928.db2.gz UTMUADMMPSIUIC-UHFFFAOYSA-N -1 0 187.195 -0.508 20 0 ABADRM C[C@H](CC(=O)[O-])NC(=O)C(C)(C)O 909094367 698166939 /nfs/dbraw/zinc/16/69/39/698166939.db2.gz QQNYXYMIUYCODR-RXMQYKEDSA-N -1 0 189.211 -0.263 20 0 ABADRM CC[C@H](NC(=O)C1CC(=O)C1)C(=O)[O-] 909122813 698168156 /nfs/dbraw/zinc/16/81/56/698168156.db2.gz HDDNVAFBMZMJJF-ZETCQYMHSA-N -1 0 199.206 -0.055 20 0 ABADRM C[C@H](CNC(=O)[C@@H](C)O)CC(=O)[O-] 909487102 698168363 /nfs/dbraw/zinc/16/83/63/698168363.db2.gz VIIZJGRHEZOAGT-NTSWFWBYSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@H](NC(=O)C(C)(C)O)C(=O)[O-] 909122812 698168370 /nfs/dbraw/zinc/16/83/70/698168370.db2.gz GZVCMMLTCITJPE-YFKPBYRVSA-N -1 0 189.211 -0.263 20 0 ABADRM C[C@@H](CNC(=O)[C@@H](C)O)CC(=O)[O-] 909487107 698168403 /nfs/dbraw/zinc/16/84/03/698168403.db2.gz VIIZJGRHEZOAGT-PHDIDXHHSA-N -1 0 189.211 -0.406 20 0 ABADRM O=C(CO)[N-]OCc1ccccn1 909546723 698168830 /nfs/dbraw/zinc/16/88/30/698168830.db2.gz RYCYDCQJTWOYBG-UHFFFAOYSA-N -1 0 182.179 -0.378 20 0 ABADRM CN(CCS(C)(=O)=O)CC(=O)[O-] 37744157 596902468 /nfs/dbraw/zinc/90/24/68/596902468.db2.gz QAOYJUJCPZIYML-UHFFFAOYSA-N -1 0 195.240 -0.953 20 0 ABADRM CN(CC(=O)[O-])Cc1nncn1C 150224434 596902911 /nfs/dbraw/zinc/90/29/11/596902911.db2.gz PSDCURZPDNGUCW-UHFFFAOYSA-N -1 0 184.199 -0.669 20 0 ABADRM CN(CC(=O)[O-])CC(=O)NCCC#N 35304344 596904395 /nfs/dbraw/zinc/90/43/95/596904395.db2.gz UYNLFTLYPQGSJI-UHFFFAOYSA-N -1 0 199.210 -0.967 20 0 ABADRM COC(=O)CN(CC(=O)[O-])C1CC1 379658953 596928396 /nfs/dbraw/zinc/92/83/96/596928396.db2.gz ODIMMPSMZAWKSS-UHFFFAOYSA-N -1 0 187.195 -0.292 20 0 ABADRM C[S@](=O)c1nncn1CC(=O)[O-] 739996116 596965253 /nfs/dbraw/zinc/96/52/53/596965253.db2.gz BRYVFAPZPMIMEY-LBPRGKRZSA-N -1 0 189.196 -0.900 20 0 ABADRM C[S@@](=O)c1nncn1CC(=O)[O-] 739996108 596965291 /nfs/dbraw/zinc/96/52/91/596965291.db2.gz BRYVFAPZPMIMEY-GFCCVEGCSA-N -1 0 189.196 -0.900 20 0 ABADRM O=C([O-])COC(=O)CCc1nnc[nH]1 819532348 596972386 /nfs/dbraw/zinc/97/23/86/596972386.db2.gz IHMFDYHNHLBBSI-UHFFFAOYSA-N -1 0 199.166 -0.635 20 0 ABADRM CN(CCC(=O)[O-])Cc1nnnn1C 379621591 596977420 /nfs/dbraw/zinc/97/74/20/596977420.db2.gz GBPCAGZNRBXXGE-UHFFFAOYSA-N -1 0 199.214 -0.883 20 0 ABADRM COC(=O)[C@@H](C)N(C)CCC(=O)[O-] 62454007 597000621 /nfs/dbraw/zinc/00/06/21/597000621.db2.gz GIGUQMNBURNRMV-ZCFIWIBFSA-N -1 0 189.211 -0.046 20 0 ABADRM COC(=O)[C@H](C)N(C)CCC(=O)[O-] 62454004 597000919 /nfs/dbraw/zinc/00/09/19/597000919.db2.gz GIGUQMNBURNRMV-LURJTMIESA-N -1 0 189.211 -0.046 20 0 ABADRM COC(=O)C(C)(C)N(C)CC(=O)[O-] 379375897 597003252 /nfs/dbraw/zinc/00/32/52/597003252.db2.gz QZNCFERCVZCWDL-UHFFFAOYSA-N -1 0 189.211 -0.046 20 0 ABADRM C#CCN(CC(=O)[O-])CC(=O)OC 145412335 597004611 /nfs/dbraw/zinc/00/46/11/597004611.db2.gz UXZNFEWSIYALRN-UHFFFAOYSA-N -1 0 185.179 -0.821 20 0 ABADRM Cc1nonc1CN(C)CC(=O)[O-] 70543678 597018859 /nfs/dbraw/zinc/01/88/59/597018859.db2.gz MJXFKJDBVBIPIH-UHFFFAOYSA-N -1 0 185.183 -0.106 20 0 ABADRM N#CCSCC(=O)NCC(=O)[O-] 37433620 597021488 /nfs/dbraw/zinc/02/14/88/597021488.db2.gz HCYWWLNTTULHME-UHFFFAOYSA-N -1 0 188.208 -0.556 20 0 ABADRM CCc1n[nH]cc1C(=O)NCC(=O)[O-] 739538204 597022531 /nfs/dbraw/zinc/02/25/31/597022531.db2.gz ACZBKVSPAMFUJG-UHFFFAOYSA-N -1 0 197.194 -0.214 20 0 ABADRM COC(=O)CCC(=O)NCC(=O)[O-] 170570520 597024848 /nfs/dbraw/zinc/02/48/48/597024848.db2.gz JJZREXHREBQPGT-UHFFFAOYSA-N -1 0 189.167 -0.860 20 0 ABADRM O=C([O-])CNC(=O)c1cncs1 82243465 597024853 /nfs/dbraw/zinc/02/48/53/597024853.db2.gz KDRWHGXQEHSEFF-UHFFFAOYSA-N -1 0 186.192 -0.043 20 0 ABADRM O=C([O-])CNC(=O)c1cccc[n+]1[O-] 307400385 597024955 /nfs/dbraw/zinc/02/49/55/597024955.db2.gz ABLSSOZDQYOKOG-UHFFFAOYSA-N -1 0 196.162 -0.866 20 0 ABADRM Cn1cc(CC(=O)NCC(=O)[O-])cn1 308525020 597025045 /nfs/dbraw/zinc/02/50/45/597025045.db2.gz QIVDLPYJPYXUMX-UHFFFAOYSA-N -1 0 197.194 -0.837 20 0 ABADRM O=C([O-])CNC(=O)C1(O)CCCC1 740482778 597028787 /nfs/dbraw/zinc/02/87/87/597028787.db2.gz FOHQWECMNWLCAM-UHFFFAOYSA-N -1 0 187.195 -0.508 20 0 ABADRM O=C([O-])CNC(=O)c1cc[nH]c(=O)c1 225934154 597052431 /nfs/dbraw/zinc/05/24/31/597052431.db2.gz QBTOJLJHIKAUQY-UHFFFAOYSA-N -1 0 196.162 -0.811 20 0 ABADRM CN(CC(=O)[O-])CN1CCCC1=O 739631478 597053663 /nfs/dbraw/zinc/05/36/63/597053663.db2.gz IHMMPNKCCPLTDY-UHFFFAOYSA-N -1 0 186.211 -0.417 20 0 ABADRM C[C@H](C(=O)[O-])N(C)CC(=O)N(C)C 37250183 597073433 /nfs/dbraw/zinc/07/34/33/597073433.db2.gz RHXAGOVUIYKNNM-ZCFIWIBFSA-N -1 0 188.227 -0.521 20 0 ABADRM CC(C)N(CC(N)=O)CC(=O)[O-] 37979994 597074913 /nfs/dbraw/zinc/07/49/13/597074913.db2.gz DNHAYSMJOJNLGY-UHFFFAOYSA-N -1 0 174.200 -0.733 20 0 ABADRM O=C([O-])COC(=O)C1(O)CCC1 740484986 597075411 /nfs/dbraw/zinc/07/54/11/597075411.db2.gz QLVQJGQUDRFFQJ-UHFFFAOYSA-N -1 0 174.152 -0.471 20 0 ABADRM O=C([O-])COC(=O)c1ncccn1 740486256 597081375 /nfs/dbraw/zinc/08/13/75/597081375.db2.gz WZHCYCRFLTZKAI-UHFFFAOYSA-N -1 0 182.135 -0.282 20 0 ABADRM CCNC(=S)NCCC(=O)[O-] 242954515 597108993 /nfs/dbraw/zinc/10/89/93/597108993.db2.gz HGXCBWFUPSEFGU-UHFFFAOYSA-N -1 0 176.241 -0.055 20 0 ABADRM O=C([O-])CCNC(=O)NCCCO 258467390 597292893 /nfs/dbraw/zinc/29/28/93/597292893.db2.gz KSQDMAOEYFUMPD-UHFFFAOYSA-N -1 0 190.199 -0.857 20 0 ABADRM O=C([O-])CCNC(=O)N1CCC1 379316913 597293517 /nfs/dbraw/zinc/29/35/17/597293517.db2.gz CMGMUKKRQHEZFR-UHFFFAOYSA-N -1 0 172.184 -0.124 20 0 ABADRM O=C([O-])CCCNC(=O)NCCO 242944580 597308349 /nfs/dbraw/zinc/30/83/49/597308349.db2.gz HDMHLXPZZGUCFQ-UHFFFAOYSA-N -1 0 190.199 -0.857 20 0 ABADRM O=C([O-])CNC(=O)C1CCC(=O)CC1 688577561 597359124 /nfs/dbraw/zinc/35/91/24/597359124.db2.gz SXQBLUVADTXDDA-UHFFFAOYSA-N -1 0 199.206 -0.054 20 0 ABADRM O=C([O-])CNC(=O)Cc1ccon1 82245514 597359304 /nfs/dbraw/zinc/35/93/04/597359304.db2.gz MSSWMPOWOLFEDX-UHFFFAOYSA-N -1 0 184.151 -0.582 20 0 ABADRM O=C([O-])CNC(=O)Cn1ccnc1 388216125 597359765 /nfs/dbraw/zinc/35/97/65/597359765.db2.gz ZTDLIYCTBNCWLF-UHFFFAOYSA-N -1 0 183.167 -0.916 20 0 ABADRM CN(CC(=O)[O-])Cc1nc[nH]n1 379336885 597365419 /nfs/dbraw/zinc/36/54/19/597365419.db2.gz TWUZHDJQXPYXIA-UHFFFAOYSA-N -1 0 170.172 -0.679 20 0 ABADRM Cc1nnccc1C(=O)NCC(=O)[O-] 701796892 597383075 /nfs/dbraw/zinc/38/30/75/597383075.db2.gz QKDYTSMUKNQTPJ-UHFFFAOYSA-N -1 0 195.178 -0.401 20 0 ABADRM CN(CC(=O)[O-])C(=O)c1ccnnc1 159347840 597407760 /nfs/dbraw/zinc/40/77/60/597407760.db2.gz PJRPPTZQVJLIMH-UHFFFAOYSA-N -1 0 195.178 -0.367 20 0 ABADRM C[C@@H](NC(=O)c1ccnnc1)C(=O)[O-] 159352219 597407860 /nfs/dbraw/zinc/40/78/60/597407860.db2.gz JOUPCCKCMYPOAQ-RXMQYKEDSA-N -1 0 195.178 -0.321 20 0 ABADRM CN(CC(=O)[O-])C(=O)c1cnco1 82243621 597419034 /nfs/dbraw/zinc/41/90/34/597419034.db2.gz XACYWLQSJRGJGM-UHFFFAOYSA-N -1 0 184.151 -0.169 20 0 ABADRM O=C([O-])CNC(=O)c1cnco1 82243627 597419750 /nfs/dbraw/zinc/41/97/50/597419750.db2.gz PZNVLTJWWZVYHN-UHFFFAOYSA-N -1 0 170.124 -0.511 20 0 ABADRM O=C([O-])CCNC(=O)c1cnco1 82243648 597421177 /nfs/dbraw/zinc/42/11/77/597421177.db2.gz GXZJQMUPRUHJTI-UHFFFAOYSA-N -1 0 184.151 -0.121 20 0 ABADRM C[C@@H](NC(=O)c1cnco1)C(=O)[O-] 710029747 597438013 /nfs/dbraw/zinc/43/80/13/597438013.db2.gz WWQPKFLSNKAIJH-SCSAIBSYSA-N -1 0 184.151 -0.123 20 0 ABADRM C[C@H](NC(=O)c1cnco1)C(=O)[O-] 82243623 597438736 /nfs/dbraw/zinc/43/87/36/597438736.db2.gz WWQPKFLSNKAIJH-BYPYZUCNSA-N -1 0 184.151 -0.123 20 0 ABADRM C[C@H](C(=O)[O-])N(C)C(=O)c1cc[nH]n1 54052389 597460972 /nfs/dbraw/zinc/46/09/72/597460972.db2.gz SDNYIHOBXIQZHJ-RXMQYKEDSA-N -1 0 197.194 -0.045 20 0 ABADRM CN(CCC(=O)[O-])Cc1cn(C)nn1 234291824 597466035 /nfs/dbraw/zinc/46/60/35/597466035.db2.gz DXXKTVOFCUYAJV-UHFFFAOYSA-N -1 0 198.226 -0.278 20 0 ABADRM C[C@H](C(=O)[O-])N(C)Cc1nncn1C 150239044 597469855 /nfs/dbraw/zinc/46/98/55/597469855.db2.gz VSVDZOMXABOVMW-ZCFIWIBFSA-N -1 0 198.226 -0.280 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)Cc1nncn1C 150238837 597470344 /nfs/dbraw/zinc/47/03/44/597470344.db2.gz VSVDZOMXABOVMW-LURJTMIESA-N -1 0 198.226 -0.280 20 0 ABADRM C[C@@H](OC(=O)Cn1cccn1)C(=O)[O-] 737703413 597494836 /nfs/dbraw/zinc/49/48/36/597494836.db2.gz ACBRVEVCWPBRAV-ZCFIWIBFSA-N -1 0 198.178 -0.101 20 0 ABADRM C[C@H](OC(=O)Cn1cccn1)C(=O)[O-] 737703410 597494907 /nfs/dbraw/zinc/49/49/07/597494907.db2.gz ACBRVEVCWPBRAV-LURJTMIESA-N -1 0 198.178 -0.101 20 0 ABADRM C[C@H](OC(=O)C(C)(C)O)C(=O)[O-] 146118201 597500202 /nfs/dbraw/zinc/50/02/02/597500202.db2.gz CDKDOBJUVAKAMZ-BYPYZUCNSA-N -1 0 176.168 -0.226 20 0 ABADRM C[C@@H](OC(=O)C(C)(C)O)C(=O)[O-] 146118014 597500401 /nfs/dbraw/zinc/50/04/01/597500401.db2.gz CDKDOBJUVAKAMZ-SCSAIBSYSA-N -1 0 176.168 -0.226 20 0 ABADRM CNC(=S)N1CC[C@@H](C(=O)[O-])C1 170305726 597531900 /nfs/dbraw/zinc/53/19/00/597531900.db2.gz KNTWSFGFPVXXGN-RXMQYKEDSA-N -1 0 188.252 -0.103 20 0 ABADRM CNC(=S)N1CC[C@H](C(=O)[O-])C1 170305728 597531952 /nfs/dbraw/zinc/53/19/52/597531952.db2.gz KNTWSFGFPVXXGN-YFKPBYRVSA-N -1 0 188.252 -0.103 20 0 ABADRM O=C([O-])CCCCCNC(=O)CO 238686075 597669934 /nfs/dbraw/zinc/66/99/34/597669934.db2.gz YPFXYPNGVWBZJL-UHFFFAOYSA-N -1 0 189.211 -0.260 20 0 ABADRM CCN(CC(=O)[O-])Cc1cn(C)nn1 233425783 597716814 /nfs/dbraw/zinc/71/68/14/597716814.db2.gz CZXWXTCLMACEMQ-UHFFFAOYSA-N -1 0 198.226 -0.278 20 0 ABADRM Cn1ccc(CC(=O)NCC(=O)[O-])n1 695398320 597717373 /nfs/dbraw/zinc/71/73/73/597717373.db2.gz OQYXASGXUHHCFN-UHFFFAOYSA-N -1 0 197.194 -0.837 20 0 ABADRM O=C([O-])CN1CCSC[C@@H]1CO 306664603 597802564 /nfs/dbraw/zinc/80/25/64/597802564.db2.gz SEIGXWAKAWKWLT-LURJTMIESA-N -1 0 191.252 -0.519 20 0 ABADRM O=C([O-])CN1CCSC[C@H]1CO 306664604 597802829 /nfs/dbraw/zinc/80/28/29/597802829.db2.gz SEIGXWAKAWKWLT-ZCFIWIBFSA-N -1 0 191.252 -0.519 20 0 ABADRM CN(CC(=O)[O-])[C@H]1CCCNC1=O 691434842 598041320 /nfs/dbraw/zinc/04/13/20/598041320.db2.gz OUPLYIDLLBJJEX-LURJTMIESA-N -1 0 186.211 -0.719 20 0 ABADRM C#CCNC(=O)[C@H](C)N(C)CC(=O)[O-] 35303969 598041366 /nfs/dbraw/zinc/04/13/66/598041366.db2.gz WTCBKHFUIJHUHU-ZETCQYMHSA-N -1 0 198.222 -0.859 20 0 ABADRM C#CCNC(=O)[C@@H](C)N(C)CC(=O)[O-] 35303971 598041398 /nfs/dbraw/zinc/04/13/98/598041398.db2.gz WTCBKHFUIJHUHU-SSDOTTSWSA-N -1 0 198.222 -0.859 20 0 ABADRM CN(CC(=O)[O-])[C@@H]1CCCNC1=O 691434844 598042372 /nfs/dbraw/zinc/04/23/72/598042372.db2.gz OUPLYIDLLBJJEX-ZCFIWIBFSA-N -1 0 186.211 -0.719 20 0 ABADRM CNC(=O)CN(CC(=O)[O-])C(C)C 37994912 598079465 /nfs/dbraw/zinc/07/94/65/598079465.db2.gz JFLZKCDIFFMWNB-UHFFFAOYSA-N -1 0 188.227 -0.473 20 0 ABADRM CN(CCO)C(=O)NCCC(=O)[O-] 40603083 598093136 /nfs/dbraw/zinc/09/31/36/598093136.db2.gz IMVQURHQXZBCIS-UHFFFAOYSA-N -1 0 190.199 -0.905 20 0 ABADRM CN(CCC(=O)[O-])Cc1cnnn1C 394842658 598126574 /nfs/dbraw/zinc/12/65/74/598126574.db2.gz XXKRCMROSGLFTJ-UHFFFAOYSA-N -1 0 198.226 -0.278 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)Cc1cnnn1C 394817842 598130801 /nfs/dbraw/zinc/13/08/01/598130801.db2.gz KYPPVQNXGRQJQZ-LURJTMIESA-N -1 0 198.226 -0.280 20 0 ABADRM C[C@H](C(=O)[O-])N(C)Cc1cnnn1C 394817844 598131022 /nfs/dbraw/zinc/13/10/22/598131022.db2.gz KYPPVQNXGRQJQZ-ZCFIWIBFSA-N -1 0 198.226 -0.280 20 0 ABADRM NS(=O)(=O)NCCCCC(=O)[O-] 167435465 598164873 /nfs/dbraw/zinc/16/48/73/598164873.db2.gz SHYDXTKGZCZWPR-UHFFFAOYSA-N -1 0 196.228 -0.966 20 0 ABADRM CN(CC(=O)[O-])c1cccnn1 52815431 598181282 /nfs/dbraw/zinc/18/12/82/598181282.db2.gz JYNZSWIWVPSZQE-UHFFFAOYSA-N -1 0 167.168 -0.003 20 0 ABADRM O=C([O-])CN1CCOC[C@@H]1CCO 694908667 598209806 /nfs/dbraw/zinc/20/98/06/598209806.db2.gz FFLCXNHZRZQYLL-ZETCQYMHSA-N -1 0 189.211 -0.846 20 0 ABADRM O=C([O-])CN1CCOC[C@H]1CCO 694908662 598209840 /nfs/dbraw/zinc/20/98/40/598209840.db2.gz FFLCXNHZRZQYLL-SSDOTTSWSA-N -1 0 189.211 -0.846 20 0 ABADRM CC#CCn1cnc(-c2nnn[n-]2)n1 95129478 599066805 /nfs/dbraw/zinc/06/68/05/599066805.db2.gz DCRPKECIEHMVRR-UHFFFAOYSA-N -1 0 189.182 -0.519 20 0 ABADRM CCOC(=O)CN(C)CCC(=O)[O-] 62454239 599712498 /nfs/dbraw/zinc/71/24/98/599712498.db2.gz ULJSSTYKNXWNFC-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM O=C([O-])CNC(=O)c1cocn1 738615838 599723879 /nfs/dbraw/zinc/72/38/79/599723879.db2.gz LDPBBNATYJMOCH-UHFFFAOYSA-N -1 0 170.124 -0.511 20 0 ABADRM C#CCOC(=O)[C@H]1C[C@H]1C(=O)[O-] 149613461 599728154 /nfs/dbraw/zinc/72/81/54/599728154.db2.gz JUKNDKZXTDVDSW-RITPCOANSA-N -1 0 168.148 -0.117 20 0 ABADRM C#CCOC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 149613875 599728223 /nfs/dbraw/zinc/72/82/23/599728223.db2.gz JUKNDKZXTDVDSW-NTSWFWBYSA-N -1 0 168.148 -0.117 20 0 ABADRM C#CCOC(=O)[C@H]1C[C@@H]1C(=O)[O-] 149613660 599728263 /nfs/dbraw/zinc/72/82/63/599728263.db2.gz JUKNDKZXTDVDSW-WDSKDSINSA-N -1 0 168.148 -0.117 20 0 ABADRM C#CCNC(=O)CCCNC(=O)[O-] 164500488 599741149 /nfs/dbraw/zinc/74/11/49/599741149.db2.gz JJQVJSAHRPSYAA-UHFFFAOYSA-N -1 0 184.195 -0.216 20 0 ABADRM O=C([O-])NCCC(=O)NC1CC1 739942228 599741384 /nfs/dbraw/zinc/74/13/84/599741384.db2.gz MKOMEHOZASPJQN-UHFFFAOYSA-N -1 0 172.184 -0.077 20 0 ABADRM O=C([O-])NCCC(=O)N1CCC1 166976541 599742152 /nfs/dbraw/zinc/74/21/52/599742152.db2.gz SCGGTNRBEJDSHI-UHFFFAOYSA-N -1 0 172.184 -0.124 20 0 ABADRM O=C([O-])NCCC(=O)Nc1nc[nH]n1 739949143 599748416 /nfs/dbraw/zinc/74/84/16/599748416.db2.gz REYDANMTNWXQPY-UHFFFAOYSA-N -1 0 199.170 -0.599 20 0 ABADRM Cn1cc(CC(=O)OCC(=O)[O-])cn1 738406999 599749083 /nfs/dbraw/zinc/74/90/83/599749083.db2.gz UYTLRVRRUDCNHQ-UHFFFAOYSA-N -1 0 198.178 -0.410 20 0 ABADRM COC(=O)CN(CC(=O)[O-])C(C)=O 96028501 599751532 /nfs/dbraw/zinc/75/15/32/599751532.db2.gz VRBYTSZKGKRARW-UHFFFAOYSA-N -1 0 189.167 -0.908 20 0 ABADRM CCONC(=O)CCNC(=O)[O-] 737177769 599751869 /nfs/dbraw/zinc/75/18/69/599751869.db2.gz JPQVZEJXJKHQTB-UHFFFAOYSA-N -1 0 176.172 -0.288 20 0 ABADRM CC(=O)CCC(=O)N[C@@H](C)C(=O)[O-] 33432800 599759027 /nfs/dbraw/zinc/75/90/27/599759027.db2.gz SXSYXXZBHDBHPV-LURJTMIESA-N -1 0 187.195 -0.055 20 0 ABADRM C[C@H](CNC(=O)c1cn[nH]c1)C(=O)[O-] 54333437 599772721 /nfs/dbraw/zinc/77/27/21/599772721.db2.gz VSLUUESFXRDCRH-RXMQYKEDSA-N -1 0 197.194 -0.140 20 0 ABADRM O=C([O-])COC(=O)[C@H](O)C1CC1 739820054 599792346 /nfs/dbraw/zinc/79/23/46/599792346.db2.gz RYFCGAOOYLFUHE-ZCFIWIBFSA-N -1 0 174.152 -0.615 20 0 ABADRM O=C([O-])COC(=O)[C@@H](O)C1CC1 739820053 599792379 /nfs/dbraw/zinc/79/23/79/599792379.db2.gz RYFCGAOOYLFUHE-LURJTMIESA-N -1 0 174.152 -0.615 20 0 ABADRM CC[C@@H](C(N)=O)N(C)CC(=O)[O-] 61678094 599810595 /nfs/dbraw/zinc/81/05/95/599810595.db2.gz YIRIFNOASMNHAD-YFKPBYRVSA-N -1 0 174.200 -0.733 20 0 ABADRM CC[C@H](C(N)=O)N(C)CC(=O)[O-] 61678095 599810657 /nfs/dbraw/zinc/81/06/57/599810657.db2.gz YIRIFNOASMNHAD-RXMQYKEDSA-N -1 0 174.200 -0.733 20 0 ABADRM COC(=O)C(C)(C)NCC(=O)[O-] 379336821 599829144 /nfs/dbraw/zinc/82/91/44/599829144.db2.gz SUJDOFAQHZCTTF-UHFFFAOYSA-N -1 0 175.184 -0.388 20 0 ABADRM COC(=O)CNC(C)(C)C(=O)[O-] 41736411 599829313 /nfs/dbraw/zinc/82/93/13/599829313.db2.gz NPHBPNWSOOHLJG-UHFFFAOYSA-N -1 0 175.184 -0.388 20 0 ABADRM CC(C)(CO)C(=O)OCC(=O)[O-] 224828095 599885954 /nfs/dbraw/zinc/88/59/54/599885954.db2.gz VJYMESWDNQFKGQ-UHFFFAOYSA-N -1 0 176.168 -0.367 20 0 ABADRM Cc1nnc2n1CCN(CC(=O)[O-])C2 306328922 599923221 /nfs/dbraw/zinc/92/32/21/599923221.db2.gz YQTWDAKUDFJWKX-UHFFFAOYSA-N -1 0 196.210 -0.513 20 0 ABADRM Cn1nnnc1CNC(C)(C)C(=O)[O-] 697319333 599926472 /nfs/dbraw/zinc/92/64/72/599926472.db2.gz RBEUBIWYWJKBOP-UHFFFAOYSA-N -1 0 199.214 -0.837 20 0 ABADRM O=C([O-])CSC[C@H](O)CO 58849614 599942330 /nfs/dbraw/zinc/94/23/30/599942330.db2.gz BHCUFZPRAZZWQN-SCSAIBSYSA-N -1 0 166.198 -0.843 20 0 ABADRM O=C([O-])CSC[C@@H](O)CO 58849610 599942537 /nfs/dbraw/zinc/94/25/37/599942537.db2.gz BHCUFZPRAZZWQN-BYPYZUCNSA-N -1 0 166.198 -0.843 20 0 ABADRM CNC(=O)CCSCC(=O)[O-] 51756724 599963542 /nfs/dbraw/zinc/96/35/42/599963542.db2.gz IIMMGQNHDOWJDL-UHFFFAOYSA-N -1 0 177.225 -0.060 20 0 ABADRM C=CCNC(=O)CN(C)CC(=O)[O-] 35304377 599997245 /nfs/dbraw/zinc/99/72/45/599997245.db2.gz QFZOROMECJQPIG-UHFFFAOYSA-N -1 0 186.211 -0.695 20 0 ABADRM CCn1cc(C[C@H](O)C(=O)[O-])cn1 84379327 325609607 /nfs/dbraw/zinc/60/96/07/325609607.db2.gz MXUNINRYVZFMTC-ZETCQYMHSA-N -1 0 184.195 -0.109 20 0 ABADRM COC[C@@](C)(ON)C(=O)[O-] 536960015 325673675 /nfs/dbraw/zinc/67/36/75/325673675.db2.gz MPVIZADEGCCNGF-RXMQYKEDSA-N -1 0 149.146 -0.634 20 0 ABADRM C[C@H](O)C(=O)C(=O)[O-] 6020021 343011179 /nfs/dbraw/zinc/01/11/79/343011179.db2.gz QWZIITCYKKSZGN-REOHCLBHSA-N -1 0 118.088 -0.979 20 0 endogenous,in-man ABADRM CC(C)Cn1c([O-])cc(=O)[nH]c1=O 5833458 343009173 /nfs/dbraw/zinc/00/91/73/343009173.db2.gz VSQAGAOXRMQBRU-UHFFFAOYSA-N -1 0 184.195 -0.102 20 0 ABADRM CC[C@@H](NS(C)(=O)=O)C(=O)[O-] 11889511 343026184 /nfs/dbraw/zinc/02/61/84/343026184.db2.gz UJNHMEKMDXXDLO-SCSAIBSYSA-N -1 0 181.213 -0.601 20 0 ABADRM CN(CC(=O)[O-])C(=O)Cn1cccn1 20258977 343070517 /nfs/dbraw/zinc/07/05/17/343070517.db2.gz GNMJSDVQIHBHDM-UHFFFAOYSA-N -1 0 197.194 -0.574 20 0 ABADRM O=C([O-])c1cnn2cnnc2c1 34333080 343116746 /nfs/dbraw/zinc/11/67/46/343116746.db2.gz NAROYRGDNAHKTE-UHFFFAOYSA-N -1 0 164.124 -0.178 20 0 ABADRM CNC(=O)CN1CCC[C@@H]1C(=O)[O-] 35301168 343131934 /nfs/dbraw/zinc/13/19/34/343131934.db2.gz BJSPEKCWYOSHPJ-ZCFIWIBFSA-N -1 0 186.211 -0.719 20 0 ABADRM C[C@H]1CN(C(=O)C(=O)[O-])[C@@H](C)CO1 35789667 343139757 /nfs/dbraw/zinc/13/97/57/343139757.db2.gz HDRXVOGQPPCSGY-WDSKDSINSA-N -1 0 187.195 -0.293 20 0 ABADRM C[C@H](CC(=O)[O-])S(C)(=O)=O 38063429 343184146 /nfs/dbraw/zinc/18/41/46/343184146.db2.gz SYCQCMYAGRJOBX-SCSAIBSYSA-N -1 0 166.198 -0.106 20 0 ABADRM CC[C@@H](NC(=O)COC)C(=O)[O-] 40418517 343217762 /nfs/dbraw/zinc/21/77/62/343217762.db2.gz NUYQSTFRZFHCNK-RXMQYKEDSA-N -1 0 175.184 -0.388 20 0 ABADRM C[C@H](NC(=O)N(C)C)C(=O)[O-] 40558858 343220145 /nfs/dbraw/zinc/22/01/45/343220145.db2.gz OOIJOKDKOOJZJS-BYPYZUCNSA-N -1 0 160.173 -0.269 20 0 ABADRM O=CN[C@H](C(=O)[O-])C1CCOCC1 59722663 343347127 /nfs/dbraw/zinc/34/71/27/343347127.db2.gz BGZURAGVGGLUOL-ZETCQYMHSA-N -1 0 187.195 -0.388 20 0 ABADRM CO[N-]C(=O)Cn1cccn1 70267340 343485492 /nfs/dbraw/zinc/48/54/92/343485492.db2.gz XMEXAPTWSGOEEI-UHFFFAOYSA-N -1 0 155.157 -0.439 20 0 ABADRM CO[N-]C(=O)c1ccc(=O)n(C)n1 70268074 343486051 /nfs/dbraw/zinc/48/60/51/343486051.db2.gz VGEDKXHZKXCZAH-UHFFFAOYSA-N -1 0 183.167 -0.929 20 0 ABADRM CO[N-]C(=O)[C@@H](C)NC(C)=O 70268176 343486078 /nfs/dbraw/zinc/48/60/78/343486078.db2.gz OZJMGRXVFKUFMW-SCSAIBSYSA-N -1 0 160.173 -0.811 20 0 ABADRM CO[N-]C(=O)[C@H](C)NC(C)=O 70268175 343486111 /nfs/dbraw/zinc/48/61/11/343486111.db2.gz OZJMGRXVFKUFMW-BYPYZUCNSA-N -1 0 160.173 -0.811 20 0 ABADRM O=C([O-])C1CN(C(=O)[C@H]2CCCO2)C1 70569318 343494505 /nfs/dbraw/zinc/49/45/05/343494505.db2.gz NOJFZXOEAVGNTC-SSDOTTSWSA-N -1 0 199.206 -0.292 20 0 ABADRM O=C([O-])C1CN(C(=O)[C@@H]2CCCO2)C1 70569319 343494617 /nfs/dbraw/zinc/49/46/17/343494617.db2.gz NOJFZXOEAVGNTC-ZETCQYMHSA-N -1 0 199.206 -0.292 20 0 ABADRM CC[C@H](C(=O)[O-])N(C)CC(=O)OC 82759461 343611928 /nfs/dbraw/zinc/61/19/28/343611928.db2.gz ULQNNCDCNPUOTL-ZCFIWIBFSA-N -1 0 189.211 -0.046 20 0 ABADRM C[N@@H+]1CC[C@H](C(=O)[O-])[C@H](C(=O)[O-])C1 84230778 343632761 /nfs/dbraw/zinc/63/27/61/343632761.db2.gz PORXLSYPLHDDAK-NTSWFWBYSA-N -1 0 187.195 -0.277 20 0 ABADRM O=C([O-])c1ccc(N2CC(O)C2)nc1 107182635 343747411 /nfs/dbraw/zinc/74/74/11/343747411.db2.gz YKHFRULUEHFTEW-UHFFFAOYSA-N -1 0 194.190 -0.039 20 0 ABADRM COc1nn2c(C)cc(=O)nc2[n-]1 129050080 343843099 /nfs/dbraw/zinc/84/30/99/343843099.db2.gz NJCWJFNZVULMSH-UHFFFAOYSA-N -1 0 180.167 -0.265 20 0 ABADRM Cc1nn2ccc(=O)nc2[n-]1 129043062 343843100 /nfs/dbraw/zinc/84/31/00/343843100.db2.gz BAYXZDXBPLAJCV-UHFFFAOYSA-N -1 0 150.141 -0.274 20 0 ABADRM CCc1cc(=O)n2nc(OC)[n-]c2n1 129686107 343854779 /nfs/dbraw/zinc/85/47/79/343854779.db2.gz FCGMFKPHHLYBKG-UHFFFAOYSA-N -1 0 194.194 -0.011 20 0 ABADRM C/C=C/C=C/C(=O)N[C@H](CO)C(=O)[O-] 19470898 166061795 /nfs/dbraw/zinc/06/17/95/166061795.db2.gz BJMLCBGPYQZBDO-XOCXLOGJSA-N -1 0 199.206 -0.320 20 0 ABADRM C/C=C/C=C/C(=O)N[C@@H](CO)C(=O)[O-] 19470896 166061848 /nfs/dbraw/zinc/06/18/48/166061848.db2.gz BJMLCBGPYQZBDO-RCYVNYHXSA-N -1 0 199.206 -0.320 20 0 ABADRM C=CC(=O)N(CCOC)CC(=O)[O-] 49606806 166154222 /nfs/dbraw/zinc/15/42/22/166154222.db2.gz UAHOOFVPPABHRE-UHFFFAOYSA-N -1 0 187.195 -0.268 20 0 ABADRM C=CC(=O)N1CCO[C@@H](C(=O)[O-])C1 43702584 166154235 /nfs/dbraw/zinc/15/42/35/166154235.db2.gz VIZVHTSNCOCAEG-ZCFIWIBFSA-N -1 0 185.179 -0.516 20 0 ABADRM C=CC(=O)N1CCO[C@H](C(=O)[O-])C1 43702582 166154650 /nfs/dbraw/zinc/15/46/50/166154650.db2.gz VIZVHTSNCOCAEG-LURJTMIESA-N -1 0 185.179 -0.516 20 0 ABADRM CC(=O)c1cc(=O)n(CCO)[n-]1 39072694 166237171 /nfs/dbraw/zinc/23/71/71/166237171.db2.gz RCCNQLLGURCTKK-UHFFFAOYSA-N -1 0 170.168 -0.844 20 0 ABADRM CC(=O)NC/C=C/C(=O)[O-] 13347145 166269206 /nfs/dbraw/zinc/26/92/06/166269206.db2.gz FFMCJGYZAHPFJO-NSCUHMNNSA-N -1 0 143.142 -0.237 20 0 ABADRM CC(=O)NCCn1cc(C(=O)[O-])nn1 50213062 166274691 /nfs/dbraw/zinc/27/46/91/166274691.db2.gz SYLMKPHZZNJNKE-UHFFFAOYSA-N -1 0 198.182 -0.888 20 0 ABADRM CC(=O)NC[C@H](C)C(=O)[O-] 38212572 166275523 /nfs/dbraw/zinc/27/55/23/166275523.db2.gz DBKNTBMBKSLJRD-BYPYZUCNSA-N -1 0 145.158 -0.157 20 0 ABADRM CC(=O)NCCSCC(=O)[O-] 37406403 166275558 /nfs/dbraw/zinc/27/55/58/166275558.db2.gz SNKJRCRUMFVOBN-UHFFFAOYSA-N -1 0 177.225 -0.060 20 0 ABADRM CC(=O)NC[C@@H](C)C(=O)[O-] 38212573 166275697 /nfs/dbraw/zinc/27/56/97/166275697.db2.gz DBKNTBMBKSLJRD-SCSAIBSYSA-N -1 0 145.158 -0.157 20 0 ABADRM CC(=O)Nc1cnn(CC(=O)[O-])c1 38029699 166286791 /nfs/dbraw/zinc/28/67/91/166286791.db2.gz OMXMVOAXDDZVCF-UHFFFAOYSA-N -1 0 183.167 -0.074 20 0 ABADRM CC(C)(C)C(=O)N[C@H](CO)C(=O)[O-] 22144662 166345011 /nfs/dbraw/zinc/34/50/11/166345011.db2.gz FSVJUWAKIIPLCJ-RXMQYKEDSA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)(C)C(=O)N[C@@H](CO)C(=O)[O-] 22144659 166345459 /nfs/dbraw/zinc/34/54/59/166345459.db2.gz FSVJUWAKIIPLCJ-YFKPBYRVSA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)(CO)NC(=O)CCC(=O)[O-] 37792429 166396749 /nfs/dbraw/zinc/39/67/49/166396749.db2.gz YSKFWHMZODOKTM-UHFFFAOYSA-N -1 0 189.211 -0.262 20 0 ABADRM CC(C)c1[n-]n(C)c(=O)c1C(N)=O 306363611 166429332 /nfs/dbraw/zinc/42/93/32/166429332.db2.gz YQZJSDZZTHHKOU-YFKPBYRVSA-N -1 0 183.211 -0.428 20 0 ABADRM CC(C)CNC(=O)COCC(=O)[O-] 41042252 166465558 /nfs/dbraw/zinc/46/55/58/166465558.db2.gz UFPYIUBVHGYRFJ-UHFFFAOYSA-N -1 0 189.211 -0.140 20 0 ABADRM CC(C)[C@@H](O)C(=O)NCC(=O)[O-] 238792451 166580610 /nfs/dbraw/zinc/58/06/10/166580610.db2.gz ZHNWIBPDCVNHJM-ZCFIWIBFSA-N -1 0 175.184 -0.796 20 0 ABADRM CC(C)[C@@H](NC(=O)[C@@H](C)O)C(=O)[O-] 149176933 166581409 /nfs/dbraw/zinc/58/14/09/166581409.db2.gz IJKKTQLUXOILBQ-PHDIDXHHSA-N -1 0 189.211 -0.407 20 0 ABADRM CC(C)[C@H](NC(=O)[C@H](C)O)C(=O)[O-] 38220775 166607940 /nfs/dbraw/zinc/60/79/40/166607940.db2.gz IJKKTQLUXOILBQ-WDSKDSINSA-N -1 0 189.211 -0.407 20 0 ABADRM CC(C)[C@H](NC(=O)[C@@H](C)O)C(=O)[O-] 149177113 166610570 /nfs/dbraw/zinc/61/05/70/166610570.db2.gz IJKKTQLUXOILBQ-RITPCOANSA-N -1 0 189.211 -0.407 20 0 ABADRM CC1(C(=O)NCC(=O)[O-])CC1 306420620 166663160 /nfs/dbraw/zinc/66/31/60/166663160.db2.gz GINQDJUPCCPSBM-UHFFFAOYSA-N -1 0 157.169 -0.013 20 0 ABADRM CCC(=O)N1CCO[C@@H](C(=O)[O-])C1 43700323 166763537 /nfs/dbraw/zinc/76/35/37/166763537.db2.gz IFDJUTCTVUJAIZ-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM CCc1[n-]n(C)c(=O)c1C(N)=O 306494636 166809559 /nfs/dbraw/zinc/80/95/59/166809559.db2.gz PIWDNOIGGCDJOR-YFKPBYRVSA-N -1 0 169.184 -0.674 20 0 ABADRM CCCCN(CCO)C(=O)C(=O)[O-] 42514941 166885954 /nfs/dbraw/zinc/88/59/54/166885954.db2.gz RNFJAGBLMBFOMY-UHFFFAOYSA-N -1 0 189.211 -0.308 20 0 ABADRM CCCN(CC(=O)[O-])C(=O)COC 42288611 166948382 /nfs/dbraw/zinc/94/83/82/166948382.db2.gz YDWGFVHEISTXTQ-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM CCCN(CC(=O)[O-])S(C)(=O)=O 38021065 166949376 /nfs/dbraw/zinc/94/93/76/166949376.db2.gz ONEWKWJSERYOBR-UHFFFAOYSA-N -1 0 195.240 -0.257 20 0 ABADRM CCCN(CCO)C(=O)C(=O)[O-] 42453616 166953426 /nfs/dbraw/zinc/95/34/26/166953426.db2.gz MBCXDBWOPRUWDC-UHFFFAOYSA-N -1 0 175.184 -0.698 20 0 ABADRM CCCNC(=O)CC(=O)[O-] 20205031 166976689 /nfs/dbraw/zinc/97/66/89/166976689.db2.gz DYFITHZWYNIJHK-UHFFFAOYSA-N -1 0 145.158 -0.013 20 0 ABADRM CCCS(=O)(=O)N(C)CC(=O)[O-] 21968051 167020469 /nfs/dbraw/zinc/02/04/69/167020469.db2.gz GQMLAYSPCLHNNA-UHFFFAOYSA-N -1 0 195.240 -0.257 20 0 ABADRM CCC[C@@H](NS(C)(=O)=O)C(=O)[O-] 36838135 167049779 /nfs/dbraw/zinc/04/97/79/167049779.db2.gz SPVXYNGBSVFQEJ-RXMQYKEDSA-N -1 0 195.240 -0.211 20 0 ABADRM CCC[C@H](NS(C)(=O)=O)C(=O)[O-] 36838134 167084860 /nfs/dbraw/zinc/08/48/60/167084860.db2.gz SPVXYNGBSVFQEJ-YFKPBYRVSA-N -1 0 195.240 -0.211 20 0 ABADRM CCCc1nnnn1CC(=O)[O-] 62467540 167115617 /nfs/dbraw/zinc/11/56/17/167115617.db2.gz AMSFCKPGRUSESZ-UHFFFAOYSA-N -1 0 170.172 -0.290 20 0 ABADRM CCN(C)C(=O)C(=O)[O-] 35320701 167130580 /nfs/dbraw/zinc/13/05/80/167130580.db2.gz ZCGJRLXCWZCTOU-UHFFFAOYSA-N -1 0 131.131 -0.451 20 0 ABADRM CCN(C)C(=O)CC(=O)[O-] 50916329 167131297 /nfs/dbraw/zinc/13/12/97/167131297.db2.gz OQJMUWAGARFVIL-UHFFFAOYSA-N -1 0 145.158 -0.061 20 0 ABADRM CCN(C)C(=O)NCC(=O)[O-] 35321431 167133992 /nfs/dbraw/zinc/13/39/92/167133992.db2.gz JJTHLGNOWILRSA-UHFFFAOYSA-N -1 0 160.173 -0.268 20 0 ABADRM CCN(C)C(=O)COCC(=O)[O-] 41044641 167134061 /nfs/dbraw/zinc/13/40/61/167134061.db2.gz BIVDEQCLAKMAKE-UHFFFAOYSA-N -1 0 175.184 -0.434 20 0 ABADRM CCN(CC(=O)NC)[C@H](C)C(=O)[O-] 42516270 167155504 /nfs/dbraw/zinc/15/55/04/167155504.db2.gz AVGGEIPWMXGFIL-ZCFIWIBFSA-N -1 0 188.227 -0.473 20 0 ABADRM CCN(CC(=O)NC)[C@@H](C)C(=O)[O-] 42516268 167155578 /nfs/dbraw/zinc/15/55/78/167155578.db2.gz AVGGEIPWMXGFIL-LURJTMIESA-N -1 0 188.227 -0.473 20 0 ABADRM CCN(CC(=O)[O-])C(C)=O 38015306 167156222 /nfs/dbraw/zinc/15/62/22/167156222.db2.gz ZWGZDKQORRWCGT-UHFFFAOYSA-N -1 0 145.158 -0.061 20 0 ABADRM CCN(CC(=O)[O-])CC(=O)NC 38017855 167156541 /nfs/dbraw/zinc/15/65/41/167156541.db2.gz ARRVIKMOQBYXAV-UHFFFAOYSA-N -1 0 174.200 -0.861 20 0 ABADRM CCN(CC(=O)[O-])CC(=O)N(C)C 38017819 167157292 /nfs/dbraw/zinc/15/72/92/167157292.db2.gz BKJQCEXGPZLHPT-UHFFFAOYSA-N -1 0 188.227 -0.519 20 0 ABADRM CCN(CC(=O)[O-])C(=O)c1cc[nH]n1 38016331 167157823 /nfs/dbraw/zinc/15/78/23/167157823.db2.gz HFZWZEIYUSMDNV-UHFFFAOYSA-N -1 0 197.194 -0.044 20 0 ABADRM CCN(CC(=O)[O-])C(=O)c1cn[nH]c1 38016651 167158625 /nfs/dbraw/zinc/15/86/25/167158625.db2.gz VCFQUCWYADRUMY-UHFFFAOYSA-N -1 0 197.194 -0.044 20 0 ABADRM CCN(CC)C(=O)CS(=O)(=O)[O-] 95883459 167161587 /nfs/dbraw/zinc/16/15/87/167161587.db2.gz SSQZZLNGMHYLRF-UHFFFAOYSA-N -1 0 195.240 -0.257 20 0 in-vitro ABADRM CCN(CCO)C(=O)CCC(=O)[O-] 37494168 167183920 /nfs/dbraw/zinc/18/39/20/167183920.db2.gz IUONUHHOKGQVPT-UHFFFAOYSA-N -1 0 189.211 -0.308 20 0 ABADRM CCN(CCS(=O)(=O)[O-])C(C)=O 98209843 167186889 /nfs/dbraw/zinc/18/68/89/167186889.db2.gz HMPDKUBQYRSOTI-UHFFFAOYSA-N -1 0 195.240 -0.257 20 0 in-vitro ABADRM CCN(CCOC)C(=O)C(=O)[O-] 42514945 167187638 /nfs/dbraw/zinc/18/76/38/167187638.db2.gz UELHFIURCYGGBI-UHFFFAOYSA-N -1 0 175.184 -0.434 20 0 ABADRM CCN1C(=O)OC[C@@H]1C(=O)[O-] 34617818 167199338 /nfs/dbraw/zinc/19/93/38/167199338.db2.gz IOFNUHLAMNOABV-SCSAIBSYSA-N -1 0 159.141 -0.088 20 0 ABADRM CCNC(=O)C1(C(=O)[O-])CC1 50289648 167232471 /nfs/dbraw/zinc/23/24/71/167232471.db2.gz ZTXMFPRXSYDSMJ-UHFFFAOYSA-N -1 0 157.169 -0.013 20 0 ABADRM CCNC(=O)CN(CC)CC(=O)[O-] 37979944 167235194 /nfs/dbraw/zinc/23/51/94/167235194.db2.gz DLFMDXZEOQAXJT-UHFFFAOYSA-N -1 0 188.227 -0.471 20 0 ABADRM CCNC(=O)CSCC(=O)[O-] 22214382 167237846 /nfs/dbraw/zinc/23/78/46/167237846.db2.gz GVWQRENTBAGKFC-UHFFFAOYSA-N -1 0 177.225 -0.060 20 0 ABADRM CCNC(=O)N(C)CC(=O)[O-] 36724244 167241105 /nfs/dbraw/zinc/24/11/05/167241105.db2.gz MOAIDLMRLBKHGL-UHFFFAOYSA-N -1 0 160.173 -0.268 20 0 ABADRM CCNC(=O)Cn1cc(C(=O)[O-])cn1 20325777 167241306 /nfs/dbraw/zinc/24/13/06/167241306.db2.gz SOFAICZBLQZMOH-UHFFFAOYSA-N -1 0 197.194 -0.283 20 0 ABADRM CCNC(=O)N[C@@H](C)C(=O)[O-] 22176759 167242700 /nfs/dbraw/zinc/24/27/00/167242700.db2.gz DJTRAWDUUZJYJY-BYPYZUCNSA-N -1 0 160.173 -0.221 20 0 ABADRM CCNC(=O)NCC(=O)[O-] 22174538 167242751 /nfs/dbraw/zinc/24/27/51/167242751.db2.gz CIAGJUIWDZUXCN-UHFFFAOYSA-N -1 0 146.146 -0.610 20 0 ABADRM CCNC(=O)[C@@H](C)C(=O)[O-] 77260513 167246476 /nfs/dbraw/zinc/24/64/76/167246476.db2.gz AJMRSZAPPTVARI-SCSAIBSYSA-N -1 0 145.158 -0.157 20 0 ABADRM CCNC(=O)N[C@H](C)C(=O)[O-] 22176762 167248229 /nfs/dbraw/zinc/24/82/29/167248229.db2.gz DJTRAWDUUZJYJY-SCSAIBSYSA-N -1 0 160.173 -0.221 20 0 ABADRM CCNC(=O)c1c(CC)[n-]n(C)c1=O 334414256 167248714 /nfs/dbraw/zinc/24/87/14/167248714.db2.gz WGRXEPFWSNIQIW-ZETCQYMHSA-N -1 0 197.238 -0.023 20 0 ABADRM CCNC(=O)c1c(C)[n-]n(C)c1=O 307698874 167249778 /nfs/dbraw/zinc/24/97/78/167249778.db2.gz IXLZZHPJGMPSME-LURJTMIESA-N -1 0 183.211 -0.413 20 0 ABADRM CCNC(=O)[C@H](C)C(=O)[O-] 77260514 167249841 /nfs/dbraw/zinc/24/98/41/167249841.db2.gz AJMRSZAPPTVARI-BYPYZUCNSA-N -1 0 145.158 -0.157 20 0 ABADRM CCNC(=O)c1c(C)[n-]n(C)c1=O 307698875 167249846 /nfs/dbraw/zinc/24/98/46/167249846.db2.gz IXLZZHPJGMPSME-ZCFIWIBFSA-N -1 0 183.211 -0.413 20 0 ABADRM CCNC(=O)c1c(CC)[n-]n(C)c1=O 334414252 167250056 /nfs/dbraw/zinc/25/00/56/167250056.db2.gz WGRXEPFWSNIQIW-SSDOTTSWSA-N -1 0 197.238 -0.023 20 0 ABADRM CCN1CCN(C(=O)C(=O)[O-])CC1 20184945 167209207 /nfs/dbraw/zinc/20/92/07/167209207.db2.gz RIBYGGRFEZELIW-UHFFFAOYSA-N -1 0 186.211 -0.765 20 0 ABADRM CCOC(=O)CC(=O)NCC(=O)[O-] 45283765 167326419 /nfs/dbraw/zinc/32/64/19/167326419.db2.gz QXQLMUVSMNAIRD-UHFFFAOYSA-N -1 0 189.167 -0.860 20 0 ABADRM CCOC(=O)C[C@H](O)C(=O)[O-] 34278604 167336886 /nfs/dbraw/zinc/33/68/86/167336886.db2.gz FFOKDOPEBQXHEH-BYPYZUCNSA-N -1 0 162.141 -0.615 20 0 in-vitro ABADRM CCOC(=O)[C@@H]1O[C@H]1C(=O)[O-] 14618977 167355291 /nfs/dbraw/zinc/35/52/91/167355291.db2.gz MWMZDXCRDIBPCO-QWWZWVQMSA-N -1 0 160.125 -0.599 20 0 ABADRM CCOC(=O)c1n[nH]c(=O)[n-]1 3114964 167375691 /nfs/dbraw/zinc/37/56/91/167375691.db2.gz LBTKNCHANGRMBT-UHFFFAOYSA-N -1 0 157.129 -0.313 20 0 ABADRM CCOCC(=O)N(CC)CC(=O)[O-] 38015190 167381790 /nfs/dbraw/zinc/38/17/90/167381790.db2.gz YQSGWNQIOVCKTB-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM CCOCC(=O)NCCC(=O)[O-] 20205726 167382569 /nfs/dbraw/zinc/38/25/69/167382569.db2.gz IEFNVCMNDFUJLK-UHFFFAOYSA-N -1 0 175.184 -0.386 20 0 ABADRM CCOCC(=O)NCC(=O)[O-] 5858672 167382771 /nfs/dbraw/zinc/38/27/71/167382771.db2.gz XSDYUHBOYMMOAO-UHFFFAOYSA-N -1 0 161.157 -0.776 20 0 ABADRM CCOCCCNC(=O)C(=O)[O-] 20204853 167386171 /nfs/dbraw/zinc/38/61/71/167386171.db2.gz WHIXXUJJZAZDQW-UHFFFAOYSA-N -1 0 175.184 -0.386 20 0 ABADRM CCOCCC(=O)NCC(=O)[O-] 20205770 167386226 /nfs/dbraw/zinc/38/62/26/167386226.db2.gz SXFSBBIFBHSILO-UHFFFAOYSA-N -1 0 175.184 -0.386 20 0 ABADRM CCOC[C@@H](C)NC(=O)C(=O)[O-] 44682315 167395483 /nfs/dbraw/zinc/39/54/83/167395483.db2.gz PFVGOQXSZUUIDX-RXMQYKEDSA-N -1 0 175.184 -0.388 20 0 ABADRM CCOC[C@H](C)NC(=O)C(=O)[O-] 44682317 167396571 /nfs/dbraw/zinc/39/65/71/167396571.db2.gz PFVGOQXSZUUIDX-YFKPBYRVSA-N -1 0 175.184 -0.388 20 0 ABADRM CCS(=O)(=O)N(C)CCC(=O)[O-] 32009203 167432095 /nfs/dbraw/zinc/43/20/95/167432095.db2.gz MGKWAXRKWOGBQP-UHFFFAOYSA-N -1 0 195.240 -0.257 20 0 ABADRM CCS(=O)(=O)N[C@@H](C)CC(=O)[O-] 36967084 167432279 /nfs/dbraw/zinc/43/22/79/167432279.db2.gz BZZWUJQQVXRZQX-YFKPBYRVSA-N -1 0 195.240 -0.211 20 0 ABADRM CC[C@@H](C(=O)[O-])N1CCNC(=O)C1 35055757 167447381 /nfs/dbraw/zinc/44/73/81/167447381.db2.gz PYMSIDQJZNTMDG-LURJTMIESA-N -1 0 186.211 -0.719 20 0 ABADRM CC[C@@H](C(=O)[O-])S(C)(=O)=O 38063434 167448140 /nfs/dbraw/zinc/44/81/40/167448140.db2.gz BFLZAGBPYBMKLS-BYPYZUCNSA-N -1 0 166.198 -0.106 20 0 ABADRM CC[C@@H]1CN(C(=O)C(=O)[O-])CCO1 36770692 167557077 /nfs/dbraw/zinc/55/70/77/167557077.db2.gz ABSNBHGSLPPFHR-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM CC[C@@]1(C(=O)[O-])CNC(=O)C1 77261054 167581403 /nfs/dbraw/zinc/58/14/03/167581403.db2.gz OSLUURNKUIZGNI-ZETCQYMHSA-N -1 0 157.169 -0.013 20 0 ABADRM CC[C@H](C)C(=O)N[C@@H](CO)C(=O)[O-] 22166507 167595806 /nfs/dbraw/zinc/59/58/06/167595806.db2.gz IDWJXOBJSKEQSA-WDSKDSINSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@H](NS(=O)(=O)CC)C(=O)[O-] 11889522 167664613 /nfs/dbraw/zinc/66/46/13/167664613.db2.gz YLAJPHFZWAPLHE-YFKPBYRVSA-N -1 0 195.240 -0.211 20 0 ABADRM CCc1nn2c(N)cc(=O)nc2[n-]1 36138799 167774341 /nfs/dbraw/zinc/77/43/41/167774341.db2.gz BHTFOOLOJHBCFK-UHFFFAOYSA-N -1 0 179.183 -0.438 20 0 ABADRM CCc1nncn1CC(=O)[O-] 82655488 167786739 /nfs/dbraw/zinc/78/67/39/167786739.db2.gz IPTVFNFLZMSYPV-UHFFFAOYSA-N -1 0 155.157 -0.075 20 0 ABADRM CCn1ccnc1C[C@@H](O)C(=O)[O-] 76164390 167804904 /nfs/dbraw/zinc/80/49/04/167804904.db2.gz VRTNMKLQEZCYEL-ZCFIWIBFSA-N -1 0 184.195 -0.109 20 0 ABADRM CN(C(=O)C(=O)[O-])C1CC1 35320703 167813038 /nfs/dbraw/zinc/81/30/38/167813038.db2.gz AZXJRYWSBGARGD-UHFFFAOYSA-N -1 0 143.142 -0.308 20 0 ABADRM CN(C(=O)COCC(=O)[O-])C1CC1 41044642 167815034 /nfs/dbraw/zinc/81/50/34/167815034.db2.gz FTQPFADTVMNYCS-UHFFFAOYSA-N -1 0 187.195 -0.292 20 0 ABADRM CN(C)C(=O)Cn1cc(C(=O)[O-])cn1 20325773 167824078 /nfs/dbraw/zinc/82/40/78/167824078.db2.gz BYPDNQDYRBVLBL-UHFFFAOYSA-N -1 0 197.194 -0.331 20 0 ABADRM CN(CC(=O)[O-])c1cnn(C)c1 82713087 167865023 /nfs/dbraw/zinc/86/50/23/167865023.db2.gz BYOVEILSMATMAB-UHFFFAOYSA-N -1 0 169.184 -0.059 20 0 ABADRM CN(CC(=O)[O-])C(=O)[C@@H]1CCOC1 40929190 167865742 /nfs/dbraw/zinc/86/57/42/167865742.db2.gz RXQWPWOKEPGOCK-ZCFIWIBFSA-N -1 0 187.195 -0.434 20 0 ABADRM CN(CC(=O)[O-])C(=O)c1cnn(C)c1 20215821 167866101 /nfs/dbraw/zinc/86/61/01/167866101.db2.gz WHSDWQKBXIHCDZ-UHFFFAOYSA-N -1 0 197.194 -0.423 20 0 ABADRM CN(CC(=O)[O-])C(=O)[C@@H]1CCCO1 21968405 167866240 /nfs/dbraw/zinc/86/62/40/167866240.db2.gz CWYADIGIOHCKHX-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM CN(C[C@@H]1CCCO1)C(=O)C(=O)[O-] 42467052 167883979 /nfs/dbraw/zinc/88/39/79/167883979.db2.gz JIFACYSTKJLSSJ-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM CN1C[C@](C)(C(=O)[O-])CC1=O 77261058 167945185 /nfs/dbraw/zinc/94/51/85/167945185.db2.gz VAWAHMBIMWIMAA-SSDOTTSWSA-N -1 0 157.169 -0.061 20 0 ABADRM CNC(=O)CS[C@H](C)C(=O)[O-] 19424697 167958021 /nfs/dbraw/zinc/95/80/21/167958021.db2.gz NYDQVXKUIPTAHS-SCSAIBSYSA-N -1 0 177.225 -0.061 20 0 ABADRM CNC(=O)Cn1cc(C(=O)[O-])cn1 20325768 167960006 /nfs/dbraw/zinc/96/00/06/167960006.db2.gz HZSNILVSSVTAPV-UHFFFAOYSA-N -1 0 183.167 -0.673 20 0 ABADRM CNC(=O)NC[C@H](C)C(=O)[O-] 54335489 167963574 /nfs/dbraw/zinc/96/35/74/167963574.db2.gz BVTWXIMVXLKUEH-BYPYZUCNSA-N -1 0 160.173 -0.364 20 0 ABADRM CNC(=O)[C@H](C)C(=O)[O-] 77260151 167969190 /nfs/dbraw/zinc/96/91/90/167969190.db2.gz SPYSQWCWDLPXFW-VKHMYHEASA-N -1 0 131.131 -0.547 20 0 ABADRM CNS(=O)(=O)C[C@H](C)C(=O)[O-] 71495062 168024526 /nfs/dbraw/zinc/02/45/26/168024526.db2.gz NBFGARCPLKOAGD-BYPYZUCNSA-N -1 0 181.213 -0.744 20 0 ABADRM CNS(=O)(=O)C[C@@H](C)C(=O)[O-] 71495063 168025724 /nfs/dbraw/zinc/02/57/24/168025724.db2.gz NBFGARCPLKOAGD-SCSAIBSYSA-N -1 0 181.213 -0.744 20 0 ABADRM COC(=O)CC(=O)CC(=O)[O-] 1701813 168084471 /nfs/dbraw/zinc/08/44/71/168084471.db2.gz VJMSLYCJGYWASX-UHFFFAOYSA-N -1 0 160.125 -0.407 20 0 ABADRM COC(=O)CN1CCC[C@@H]1C(=O)[O-] 39615050 168090782 /nfs/dbraw/zinc/09/07/82/168090782.db2.gz KQZVJEKAXKETGL-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM COC(=O)CN1CCC[C@H]1C(=O)[O-] 39615052 168092102 /nfs/dbraw/zinc/09/21/02/168092102.db2.gz KQZVJEKAXKETGL-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM COC(=O)C[C@@H](NC(C)=O)C(=O)[O-] 204898052 168095664 /nfs/dbraw/zinc/09/56/64/168095664.db2.gz ZDPZXMGPKKVZGD-RXMQYKEDSA-N -1 0 189.167 -0.861 20 0 ABADRM COC(=O)N1CC[C@@H]1C(=O)[O-] 34380666 168099768 /nfs/dbraw/zinc/09/97/68/168099768.db2.gz UMTGFXBGKMEXAO-SCSAIBSYSA-N -1 0 159.141 -0.088 20 0 ABADRM COC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] 19815762 168099824 /nfs/dbraw/zinc/09/98/24/168099824.db2.gz LSBOPFSYACXYJC-UHNVWZDZSA-N -1 0 189.167 -0.727 20 0 ABADRM COC(=O)N1CCO[C@@H](C(=O)[O-])C1 43702817 168100274 /nfs/dbraw/zinc/10/02/74/168100274.db2.gz IDZTWQWTOZMVAE-RXMQYKEDSA-N -1 0 189.167 -0.462 20 0 ABADRM COC(=O)N1CCO[C@H](C(=O)[O-])C1 43702815 168100616 /nfs/dbraw/zinc/10/06/16/168100616.db2.gz IDZTWQWTOZMVAE-YFKPBYRVSA-N -1 0 189.167 -0.462 20 0 ABADRM COC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] 19815757 168100634 /nfs/dbraw/zinc/10/06/34/168100634.db2.gz LSBOPFSYACXYJC-RFZPGFLSSA-N -1 0 189.167 -0.727 20 0 ABADRM COC(=O)N1CC[C@H]1C(=O)[O-] 34380668 168100981 /nfs/dbraw/zinc/10/09/81/168100981.db2.gz UMTGFXBGKMEXAO-BYPYZUCNSA-N -1 0 159.141 -0.088 20 0 ABADRM COC(=O)N[C@H](C(=O)[O-])C1COC1 72266209 168101444 /nfs/dbraw/zinc/10/14/44/168101444.db2.gz JPCXGAHSWZKCCO-YFKPBYRVSA-N -1 0 189.167 -0.558 20 0 in-vitro ABADRM COC(=O)N[C@@H](C(=O)[O-])C1COC1 72266210 168101651 /nfs/dbraw/zinc/10/16/51/168101651.db2.gz JPCXGAHSWZKCCO-RXMQYKEDSA-N -1 0 189.167 -0.558 20 0 in-vitro ABADRM COC(=O)N[C@@H](C(=O)[O-])[C@H](C)O 19815813 168101966 /nfs/dbraw/zinc/10/19/66/168101966.db2.gz QEIFWXUIJHFGPI-IUYQGCFVSA-N -1 0 177.156 -0.824 20 0 ABADRM COC(=O)N[C@H](C)C(=O)[O-] 19815921 168102005 /nfs/dbraw/zinc/10/20/05/168102005.db2.gz JAFZODJINWJNPZ-GSVOUGTGSA-N -1 0 147.130 -0.185 20 0 ABADRM COC(=O)N[C@H](C(=O)[O-])[C@H](C)O 19815810 168102421 /nfs/dbraw/zinc/10/24/21/168102421.db2.gz QEIFWXUIJHFGPI-IMJSIDKUSA-N -1 0 177.156 -0.824 20 0 ABADRM COC(=O)N[C@@H](CCO)C(=O)[O-] 40699148 168102478 /nfs/dbraw/zinc/10/24/78/168102478.db2.gz MPIIBPPZSFNLHO-BYPYZUCNSA-N -1 0 177.156 -0.822 20 0 ABADRM COC(=O)N[C@H](C(=O)[O-])[C@@H](C)O 19815805 168102666 /nfs/dbraw/zinc/10/26/66/168102666.db2.gz QEIFWXUIJHFGPI-DMTCNVIQSA-N -1 0 177.156 -0.824 20 0 ABADRM COC(=O)N[C@H](C(=O)[O-])[C@@H](C)OC 98091209 168102786 /nfs/dbraw/zinc/10/27/86/168102786.db2.gz PAISMPKJXOZRKI-UHNVWZDZSA-N -1 0 191.183 -0.170 20 0 ABADRM COC(=O)N[C@H](CCO)C(=O)[O-] 40699150 168103686 /nfs/dbraw/zinc/10/36/86/168103686.db2.gz MPIIBPPZSFNLHO-SCSAIBSYSA-N -1 0 177.156 -0.822 20 0 ABADRM COC(=O)[C@@H](C)N[C@@H](C)C(=O)[O-] 43627949 168105462 /nfs/dbraw/zinc/10/54/62/168105462.db2.gz ANBQJSQWEZQSOM-CRCLSJGQSA-N -1 0 175.184 -0.389 20 0 ABADRM COC(=O)[C@@H](C)N[C@H](C)C(=O)[O-] 43627952 168105994 /nfs/dbraw/zinc/10/59/94/168105994.db2.gz ANBQJSQWEZQSOM-RFZPGFLSSA-N -1 0 175.184 -0.389 20 0 ABADRM COC(=O)[C@@]1(N)C[C@H]1CC(=O)[O-] 206522885 168115219 /nfs/dbraw/zinc/11/52/19/168115219.db2.gz RDFIQMPPAVHGBS-CLZZGJSISA-N -1 0 173.168 -0.649 20 0 ABADRM COC(=O)[C@H](C)N[C@@H](C)C(=O)[O-] 43627943 168116449 /nfs/dbraw/zinc/11/64/49/168116449.db2.gz ANBQJSQWEZQSOM-WHFBIAKZSA-N -1 0 175.184 -0.389 20 0 ABADRM COC(=O)[C@H](C)N[C@H](C)C(=O)[O-] 43627946 168117374 /nfs/dbraw/zinc/11/73/74/168117374.db2.gz ANBQJSQWEZQSOM-UHNVWZDZSA-N -1 0 175.184 -0.389 20 0 ABADRM COC(=O)[C@]1(N)C[C@H]1CC(=O)[O-] 12506768 168125584 /nfs/dbraw/zinc/12/55/84/168125584.db2.gz RDFIQMPPAVHGBS-FBCQKBJTSA-N -1 0 173.168 -0.649 20 0 ABADRM COC(=O)[C@]1(N)C[C@@H]1CC(=O)[O-] 206522846 168125861 /nfs/dbraw/zinc/12/58/61/168125861.db2.gz RDFIQMPPAVHGBS-FFWSUHOLSA-N -1 0 173.168 -0.649 20 0 ABADRM COC(=O)c1cnnn1[O-] 38972923 168136459 /nfs/dbraw/zinc/13/64/59/168136459.db2.gz QMAOQFQTPPAEIL-UHFFFAOYSA-N -1 0 143.102 -0.698 20 0 ABADRM COC1CCN(C(=O)C(=O)[O-])CC1 35320551 168145113 /nfs/dbraw/zinc/14/51/13/168145113.db2.gz OKVFDMNNGUVRTG-UHFFFAOYSA-N -1 0 187.195 -0.292 20 0 ABADRM COCC(=O)N1CC[C@@H](C(=O)[O-])C1 62117340 168148195 /nfs/dbraw/zinc/14/81/95/168148195.db2.gz MHVCEKHQOFPZTQ-ZCFIWIBFSA-N -1 0 187.195 -0.434 20 0 ABADRM COCC(=O)N1CC[C@H](C(=O)[O-])C1 62117339 168148361 /nfs/dbraw/zinc/14/83/61/168148361.db2.gz MHVCEKHQOFPZTQ-LURJTMIESA-N -1 0 187.195 -0.434 20 0 ABADRM COCC(=O)N[C@@H](C)CC(=O)[O-] 40418524 168149123 /nfs/dbraw/zinc/14/91/23/168149123.db2.gz ZXBOIAYFCBRHKT-YFKPBYRVSA-N -1 0 175.184 -0.388 20 0 ABADRM COCC(=O)N[C@@H](C(=O)[O-])C(C)C 21956988 168149364 /nfs/dbraw/zinc/14/93/64/168149364.db2.gz DEKYJDXQXLSTHE-SSDOTTSWSA-N -1 0 189.211 -0.142 20 0 ABADRM COCC(=O)N[C@H](C)CC(=O)[O-] 40418525 168149387 /nfs/dbraw/zinc/14/93/87/168149387.db2.gz ZXBOIAYFCBRHKT-RXMQYKEDSA-N -1 0 175.184 -0.388 20 0 ABADRM COCC(=O)NCCCC(=O)[O-] 20205659 168149510 /nfs/dbraw/zinc/14/95/10/168149510.db2.gz FDDADBDJSZTVKJ-UHFFFAOYSA-N -1 0 175.184 -0.386 20 0 ABADRM COCCC(=O)N[C@H](C)C(=O)[O-] 33432732 168151503 /nfs/dbraw/zinc/15/15/03/168151503.db2.gz WJPOTRSMSYCNPD-RXMQYKEDSA-N -1 0 175.184 -0.388 20 0 ABADRM COCCC(=O)NCC(=O)[O-] 32016272 168151650 /nfs/dbraw/zinc/15/16/50/168151650.db2.gz COWMIEUDODTFSJ-UHFFFAOYSA-N -1 0 161.157 -0.776 20 0 ABADRM COCCC(=O)NCCC(=O)[O-] 37434105 168152172 /nfs/dbraw/zinc/15/21/72/168152172.db2.gz YDHSPYQQQNPYBJ-UHFFFAOYSA-N -1 0 175.184 -0.386 20 0 ABADRM COCCCCNC(=O)C(=O)[O-] 44678928 168152476 /nfs/dbraw/zinc/15/24/76/168152476.db2.gz KVDAKQQFUSOAFP-UHFFFAOYSA-N -1 0 175.184 -0.386 20 0 ABADRM COCCC(=O)N[C@@H](C)C(=O)[O-] 33432731 168152652 /nfs/dbraw/zinc/15/26/52/168152652.db2.gz WJPOTRSMSYCNPD-YFKPBYRVSA-N -1 0 175.184 -0.388 20 0 ABADRM COCCCNC(=O)[C@H](C)C(=O)[O-] 77274401 168154953 /nfs/dbraw/zinc/15/49/53/168154953.db2.gz MTHFAJGFZIKCIK-LURJTMIESA-N -1 0 189.211 -0.140 20 0 ABADRM COCCCNC(=O)[C@@H](C)C(=O)[O-] 77274405 168155132 /nfs/dbraw/zinc/15/51/32/168155132.db2.gz MTHFAJGFZIKCIK-ZCFIWIBFSA-N -1 0 189.211 -0.140 20 0 ABADRM COCCCNC(=O)NCC(=O)[O-] 19978118 168155134 /nfs/dbraw/zinc/15/51/34/168155134.db2.gz RNMTWMVCVBYZCE-UHFFFAOYSA-N -1 0 190.199 -0.593 20 0 ABADRM COCCCNC(=O)CC(=O)[O-] 20205122 168155447 /nfs/dbraw/zinc/15/54/47/168155447.db2.gz OQBRCIQMUQQAOS-UHFFFAOYSA-N -1 0 175.184 -0.386 20 0 ABADRM COCCN(C)C(=O)C(=O)[O-] 42460738 168157822 /nfs/dbraw/zinc/15/78/22/168157822.db2.gz YPBMEBHAXDCCSD-UHFFFAOYSA-N -1 0 161.157 -0.824 20 0 ABADRM COCCN(C(=O)C(=O)[O-])C1CC1 42520033 168158164 /nfs/dbraw/zinc/15/81/64/168158164.db2.gz MBYFJVGHFDSISG-UHFFFAOYSA-N -1 0 187.195 -0.292 20 0 ABADRM COCCN(CC(=O)[O-])C(C)=O 49606139 168159841 /nfs/dbraw/zinc/15/98/41/168159841.db2.gz PQYDNGNKAZCYOQ-UHFFFAOYSA-N -1 0 175.184 -0.434 20 0 ABADRM COCCN(CC(=O)[O-])C(=O)OC 49606852 168161976 /nfs/dbraw/zinc/16/19/76/168161976.db2.gz FXZVGTPUTVCEEK-UHFFFAOYSA-N -1 0 191.183 -0.214 20 0 ABADRM COCCNC(=O)CC(=O)[O-] 20204984 168164116 /nfs/dbraw/zinc/16/41/16/168164116.db2.gz FAWXLLOWFIKRGM-UHFFFAOYSA-N -1 0 161.157 -0.776 20 0 ABADRM COCCNC(=O)C1(C(=O)[O-])CC1 50289619 168164176 /nfs/dbraw/zinc/16/41/76/168164176.db2.gz AHZIWDCINKXRPD-UHFFFAOYSA-N -1 0 187.195 -0.386 20 0 ABADRM COCCN1CCO[C@@H](C(=O)[O-])C1 43704304 168164931 /nfs/dbraw/zinc/16/49/31/168164931.db2.gz SRSPJRFZKQWCFD-SSDOTTSWSA-N -1 0 189.211 -0.582 20 0 ABADRM COCCN1CCO[C@H](C(=O)[O-])C1 43704302 168164965 /nfs/dbraw/zinc/16/49/65/168164965.db2.gz SRSPJRFZKQWCFD-ZETCQYMHSA-N -1 0 189.211 -0.582 20 0 ABADRM COCCNC(=O)[C@H](C)C(=O)[O-] 77265657 168165467 /nfs/dbraw/zinc/16/54/67/168165467.db2.gz NKQJKAGJOIGLTH-YFKPBYRVSA-N -1 0 175.184 -0.530 20 0 ABADRM COCCNC(=O)NCCC(=O)[O-] 19980193 168165954 /nfs/dbraw/zinc/16/59/54/168165954.db2.gz YURSFXATXZLOIU-UHFFFAOYSA-N -1 0 190.199 -0.593 20 0 ABADRM COCCNC(=O)[C@@H](C)C(=O)[O-] 77265661 168166005 /nfs/dbraw/zinc/16/60/05/168166005.db2.gz NKQJKAGJOIGLTH-RXMQYKEDSA-N -1 0 175.184 -0.530 20 0 ABADRM COC[C@@H](C)CNC(=O)C(=O)[O-] 45649601 168179321 /nfs/dbraw/zinc/17/93/21/168179321.db2.gz NSUTWEMDKDMXKB-YFKPBYRVSA-N -1 0 175.184 -0.530 20 0 ABADRM COC[C@@H](C)NC(=O)C(=O)[O-] 20204785 168181088 /nfs/dbraw/zinc/18/10/88/168181088.db2.gz QKIDURBYDOWHQZ-SCSAIBSYSA-N -1 0 161.157 -0.778 20 0 ABADRM COC[C@@](C)(C(=O)[O-])C(=O)OC 75565906 168184729 /nfs/dbraw/zinc/18/47/29/168184729.db2.gz IQLQUUGNWIHANT-ZETCQYMHSA-N -1 0 176.168 -0.103 20 0 ABADRM COC[C@H](C)CNC(=O)C(=O)[O-] 45649602 168188382 /nfs/dbraw/zinc/18/83/82/168188382.db2.gz NSUTWEMDKDMXKB-RXMQYKEDSA-N -1 0 175.184 -0.530 20 0 ABADRM COC[C@H](C)NC(=O)C(=O)[O-] 20204788 168188464 /nfs/dbraw/zinc/18/84/64/168188464.db2.gz QKIDURBYDOWHQZ-BYPYZUCNSA-N -1 0 161.157 -0.778 20 0 ABADRM COCc1c(C(=O)[O-])nnn1C 62298051 168192374 /nfs/dbraw/zinc/19/23/74/168192374.db2.gz QEOFZHXYQIHXTN-UHFFFAOYSA-N -1 0 171.156 -0.340 20 0 ABADRM COCc1cc(=O)[nH]c(C[NH3+])n1 70947509 168193339 /nfs/dbraw/zinc/19/33/39/168193339.db2.gz GMNJSAFRMSDPRE-UHFFFAOYSA-N -1 0 169.184 -0.625 20 0 ABADRM COC[C@](C)(C(=O)[O-])C(=O)OC 75565901 168193445 /nfs/dbraw/zinc/19/34/45/168193445.db2.gz IQLQUUGNWIHANT-SSDOTTSWSA-N -1 0 176.168 -0.103 20 0 ABADRM COCc1cn(CC(=O)[O-])nn1 238331535 168195070 /nfs/dbraw/zinc/19/50/70/168195070.db2.gz UYOOMSRFJDDZGP-UHFFFAOYSA-N -1 0 171.156 -0.491 20 0 ABADRM CON(C)C(=O)COCC(=O)[O-] 41044737 168198918 /nfs/dbraw/zinc/19/89/18/168198918.db2.gz OFBCWHZVFVRWMO-UHFFFAOYSA-N -1 0 177.156 -0.893 20 0 ABADRM CON(C)C(=O)[C@H]1C[C@@H]1C(=O)[O-] 37461633 168199565 /nfs/dbraw/zinc/19/95/65/168199565.db2.gz QXTCWCUGKYTIJA-WHFBIAKZSA-N -1 0 173.168 -0.273 20 0 ABADRM CON(C)C(=O)[C@@H]1C[C@H]1C(=O)[O-] 37461634 168199623 /nfs/dbraw/zinc/19/96/23/168199623.db2.gz QXTCWCUGKYTIJA-RFZPGFLSSA-N -1 0 173.168 -0.273 20 0 ABADRM CON(C)C(=O)[C@@H]1C[C@@H]1C(=O)[O-] 37461632 168200871 /nfs/dbraw/zinc/20/08/71/168200871.db2.gz QXTCWCUGKYTIJA-UHNVWZDZSA-N -1 0 173.168 -0.273 20 0 ABADRM CON(C)C(=O)[C@H]1C[C@H]1C(=O)[O-] 37461635 168200952 /nfs/dbraw/zinc/20/09/52/168200952.db2.gz QXTCWCUGKYTIJA-CRCLSJGQSA-N -1 0 173.168 -0.273 20 0 ABADRM CO[C@@H]1CCC[C@H]1NC(=O)C(=O)[O-] 50376900 168209017 /nfs/dbraw/zinc/20/90/17/168209017.db2.gz SZJGBBGOCIGWJM-PHDIDXHHSA-N -1 0 187.195 -0.245 20 0 ABADRM COc1c([O-])cn2nc[nH]c(=O)c12 90515792 168227172 /nfs/dbraw/zinc/22/71/72/168227172.db2.gz CHXPZBFXBRRYQR-UHFFFAOYSA-N -1 0 181.151 -0.263 20 0 ABADRM COc1cc(C(=O)[O-])nn1CC(N)=O 62701703 168228877 /nfs/dbraw/zinc/22/88/77/168228877.db2.gz TWMVYSRIPHSOEX-UHFFFAOYSA-N -1 0 199.166 -0.925 20 0 ABADRM COc1ccc(=O)n(CC(=O)[O-])n1 20417213 168243720 /nfs/dbraw/zinc/24/37/20/168243720.db2.gz CTFDSQSRXAEJKG-UHFFFAOYSA-N -1 0 184.151 -0.664 20 0 ABADRM COc1cnc(C(=O)[O-])c(N)n1 84307806 168279126 /nfs/dbraw/zinc/27/91/26/168279126.db2.gz CCGLSSORNWHIHI-UHFFFAOYSA-N -1 0 169.140 -0.234 20 0 ABADRM COc1nc(C(=O)[O-])no1 83267883 168282828 /nfs/dbraw/zinc/28/28/28/168282828.db2.gz SVAAIKKEQBSWSL-UHFFFAOYSA-N -1 0 144.086 -0.224 20 0 ABADRM CS(=O)(=O)CCSCC(=O)[O-] 37488922 168291850 /nfs/dbraw/zinc/29/18/50/168291850.db2.gz FCZWMIUIIAGTQR-UHFFFAOYSA-N -1 0 198.265 -0.151 20 0 ABADRM CS(=O)(=O)N(CC(=O)[O-])C1CC1 37474042 168292408 /nfs/dbraw/zinc/29/24/08/168292408.db2.gz WVRAGHVTIBOWET-UHFFFAOYSA-N -1 0 193.224 -0.505 20 0 ABADRM CS(=O)(=O)N[C@@H](C(=O)[O-])C1CC1 54504568 168293347 /nfs/dbraw/zinc/29/33/47/168293347.db2.gz QGIDWSIKAYARQP-RXMQYKEDSA-N -1 0 193.224 -0.601 20 0 ABADRM CS(=O)(=O)N[C@H](C(=O)[O-])C1CC1 54504565 168293401 /nfs/dbraw/zinc/29/34/01/168293401.db2.gz QGIDWSIKAYARQP-YFKPBYRVSA-N -1 0 193.224 -0.601 20 0 ABADRM CS(=O)(=O)[N-]c1nncs1 5557630 168293521 /nfs/dbraw/zinc/29/35/21/168293521.db2.gz QUAYCIGOBJMFJB-UHFFFAOYSA-N -1 0 179.226 -0.090 20 0 ABADRM CSCC(=O)NCCC(=O)[O-] 20250069 168298054 /nfs/dbraw/zinc/29/80/54/168298054.db2.gz XLRMIDQNXANURE-UHFFFAOYSA-N -1 0 177.225 -0.060 20 0 ABADRM CSCC(=O)NCC(=O)[O-] 20250015 168298075 /nfs/dbraw/zinc/29/80/75/168298075.db2.gz YNGYZNROZUOLFG-UHFFFAOYSA-N -1 0 163.198 -0.450 20 0 ABADRM CSCC(=O)N[C@H](C)C(=O)[O-] 20250188 168298710 /nfs/dbraw/zinc/29/87/10/168298710.db2.gz OGSAKOSURCRILM-SCSAIBSYSA-N -1 0 177.225 -0.061 20 0 ABADRM CSCC(=O)N(C)CC(=O)[O-] 20250412 168298922 /nfs/dbraw/zinc/29/89/22/168298922.db2.gz BFMVBOIASLNCLK-UHFFFAOYSA-N -1 0 177.225 -0.108 20 0 ABADRM CSCC(=O)N[C@@H](C)C(=O)[O-] 20250186 168298944 /nfs/dbraw/zinc/29/89/44/168298944.db2.gz OGSAKOSURCRILM-BYPYZUCNSA-N -1 0 177.225 -0.061 20 0 ABADRM CSCCC(=O)NCC(=O)[O-] 20250013 168300925 /nfs/dbraw/zinc/30/09/25/168300925.db2.gz HPVGPASABISNLB-UHFFFAOYSA-N -1 0 177.225 -0.060 20 0 ABADRM CSc1nc2[nH][n-]nc-2c(=O)n1 149297570 168313643 /nfs/dbraw/zinc/31/36/43/168313643.db2.gz VTYRPJANGMJNSL-UHFFFAOYSA-N -1 0 183.196 -0.285 20 0 ABADRM C[C@@H](C(=O)NCC(=O)[O-])n1cncn1 20258572 168324946 /nfs/dbraw/zinc/32/49/46/168324946.db2.gz QJWQCCVYOLJWSN-YFKPBYRVSA-N -1 0 198.182 -0.960 20 0 ABADRM C[C@@H](C(=O)N(C)C)N(C)CC(=O)[O-] 35304142 168325140 /nfs/dbraw/zinc/32/51/40/168325140.db2.gz WBHYWEMGZJPWGE-LURJTMIESA-N -1 0 188.227 -0.521 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)N(C)C 77260516 168325549 /nfs/dbraw/zinc/32/55/49/168325549.db2.gz RZEQJKBORFJJNX-SCSAIBSYSA-N -1 0 145.158 -0.205 20 0 ABADRM C[C@@H](C(=O)NCC(=O)[O-])n1cccn1 20258575 168326129 /nfs/dbraw/zinc/32/61/29/168326129.db2.gz VUODTDXVVKWGAB-LURJTMIESA-N -1 0 197.194 -0.355 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)NC1CC1 77261065 168326314 /nfs/dbraw/zinc/32/63/14/168326314.db2.gz XGKOYNNBAFAQIZ-SCSAIBSYSA-N -1 0 157.169 -0.014 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)S(C)(=O)=O 54053377 168327191 /nfs/dbraw/zinc/32/71/91/168327191.db2.gz KEQSSFKWPBHKKX-BYPYZUCNSA-N -1 0 181.213 -0.649 20 0 ABADRM C[C@@H](C(=O)[O-])N1CCS(=O)CC1 42326089 168327440 /nfs/dbraw/zinc/32/74/40/168327440.db2.gz TTWXPDNQKWFHOG-LURJTMIESA-N -1 0 191.252 -0.476 20 0 ABADRM C[C@@H](C(=O)[O-])N1CCNC1=O 37510713 168327754 /nfs/dbraw/zinc/32/77/54/168327754.db2.gz URBJSPPYJLBMTQ-BYPYZUCNSA-N -1 0 158.157 -0.515 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)C(=O)c1cn[nH]c1 54052752 168327820 /nfs/dbraw/zinc/32/78/20/168327820.db2.gz PXGOEVNYJGISHJ-YFKPBYRVSA-N -1 0 197.194 -0.045 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)[C@H](C)C(N)=O 54068396 168327910 /nfs/dbraw/zinc/32/79/10/168327910.db2.gz NNYQETRTBGXKEI-UHNVWZDZSA-N -1 0 174.200 -0.735 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)CC(=O)N(C)C 37250181 168328010 /nfs/dbraw/zinc/32/80/10/168328010.db2.gz RHXAGOVUIYKNNM-LURJTMIESA-N -1 0 188.227 -0.521 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)C(=O)c1cc[nH]n1 54052388 168328258 /nfs/dbraw/zinc/32/82/58/168328258.db2.gz SDNYIHOBXIQZHJ-YFKPBYRVSA-N -1 0 197.194 -0.045 20 0 ABADRM C[C@@H](C(N)=O)N(C)[C@@H](C)C(=O)[O-] 54068394 168329106 /nfs/dbraw/zinc/32/91/06/168329106.db2.gz NNYQETRTBGXKEI-WHFBIAKZSA-N -1 0 174.200 -0.735 20 0 ABADRM C[C@@H](C(=O)[O-])n1cc(CO)nn1 62430652 168329301 /nfs/dbraw/zinc/32/93/01/168329301.db2.gz LLWPMQFDHRDRLJ-BYPYZUCNSA-N -1 0 171.156 -0.584 20 0 ABADRM C[C@@H](C(=O)[O-])n1cnc(N)n1 15936531 168329651 /nfs/dbraw/zinc/32/96/51/168329651.db2.gz ZVTUFTPJDOHACL-VKHMYHEASA-N -1 0 156.145 -0.494 20 0 ABADRM C[C@@H](C(N)=O)C(=O)[O-] 2047145 168329882 /nfs/dbraw/zinc/32/98/82/168329882.db2.gz FEPGCRWGNPMJMY-REOHCLBHSA-N -1 0 117.104 -0.808 20 0 ABADRM C[C@@H](C(=O)[O-])c1cn[nH]n1 82838242 168330132 /nfs/dbraw/zinc/33/01/32/168330132.db2.gz HQZXWGJQZSXBFQ-GSVOUGTGSA-N -1 0 141.130 -0.007 20 0 ABADRM C[C@@H](CC(=O)[O-])S(C)(=O)=O 38063428 168335297 /nfs/dbraw/zinc/33/52/97/168335297.db2.gz SYCQCMYAGRJOBX-BYPYZUCNSA-N -1 0 166.198 -0.106 20 0 ABADRM C[C@@H](CC(N)=O)CC(=O)[O-] 60252404 168335836 /nfs/dbraw/zinc/33/58/36/168335836.db2.gz GYMMMYYXGIJSQK-BYPYZUCNSA-N -1 0 145.158 -0.027 20 0 ABADRM C[C@@H](CC(=O)[O-])NS(C)(=O)=O 37412976 168336189 /nfs/dbraw/zinc/33/61/89/168336189.db2.gz OZVDAMSUJYPKND-BYPYZUCNSA-N -1 0 181.213 -0.601 20 0 ABADRM C[C@@H](CN(C)S(C)(=O)=O)C(=O)[O-] 42703503 168340778 /nfs/dbraw/zinc/34/07/78/168340778.db2.gz AXBYSIJTOBQSKB-YFKPBYRVSA-N -1 0 195.240 -0.402 20 0 ABADRM C[C@@H](CNS(C)(=O)=O)CC(=O)[O-] 77295751 168348644 /nfs/dbraw/zinc/34/86/44/168348644.db2.gz NKJCPDCECFIOCE-RXMQYKEDSA-N -1 0 195.240 -0.354 20 0 ABADRM C[C@@H](CNC(=O)c1cn[nH]c1)C(=O)[O-] 54333436 168348895 /nfs/dbraw/zinc/34/88/95/168348895.db2.gz VSLUUESFXRDCRH-YFKPBYRVSA-N -1 0 197.194 -0.140 20 0 ABADRM C[C@@H](CNS(C)(=O)=O)C(=O)[O-] 54333769 168349044 /nfs/dbraw/zinc/34/90/44/168349044.db2.gz DPNMNXFBEDJRCW-BYPYZUCNSA-N -1 0 181.213 -0.744 20 0 ABADRM C[C@@H](CNC(=O)c1ccn[nH]1)C(=O)[O-] 54310991 168349360 /nfs/dbraw/zinc/34/93/60/168349360.db2.gz SJTYRNFSHMCRSR-YFKPBYRVSA-N -1 0 197.194 -0.140 20 0 ABADRM C[C@@H](CNC(=O)N(C)C)C(=O)[O-] 54335898 168349415 /nfs/dbraw/zinc/34/94/15/168349415.db2.gz GMIQLCGTXGZOKM-YFKPBYRVSA-N -1 0 174.200 -0.022 20 0 ABADRM C[C@@H](Cn1ccnc1)NC(=O)C(=O)[O-] 49239436 168355374 /nfs/dbraw/zinc/35/53/74/168355374.db2.gz UXJMSHTXCCAQIW-LURJTMIESA-N -1 0 197.194 -0.528 20 0 ABADRM C[C@@H](Cn1cccn1)NC(=O)C(=O)[O-] 42543304 168355815 /nfs/dbraw/zinc/35/58/15/168355815.db2.gz RITQMJKZHWCJBN-LURJTMIESA-N -1 0 197.194 -0.528 20 0 ABADRM C[C@@H](NC(=O)C(=O)[O-])[C@@H]1CCCO1 35735442 168373511 /nfs/dbraw/zinc/37/35/11/168373511.db2.gz WPIPOHAFYQWMNF-RITPCOANSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@@H](NC(=O)C(=O)[O-])C1CC1 35734223 168373517 /nfs/dbraw/zinc/37/35/17/168373517.db2.gz PAUXBSNMAHDYBK-SCSAIBSYSA-N -1 0 157.169 -0.014 20 0 ABADRM C[C@@H](NC(=O)C(=O)[O-])[C@H]1CCCO1 35735444 168374834 /nfs/dbraw/zinc/37/48/34/168374834.db2.gz WPIPOHAFYQWMNF-PHDIDXHHSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@@H](NC(=O)C(=O)[O-])c1nncn1C 50422111 168375101 /nfs/dbraw/zinc/37/51/01/168375101.db2.gz ZTEZHJCPUWEBNJ-SCSAIBSYSA-N -1 0 198.182 -0.923 20 0 ABADRM C[C@@H](NC(=O)c1cn[nH]c1)C(=O)[O-] 36778230 168376389 /nfs/dbraw/zinc/37/63/89/168376389.db2.gz TVFRAZDSKDYMLF-SCSAIBSYSA-N -1 0 183.167 -0.387 20 0 ABADRM C[C@@H](NC(=O)c1ccnn1C)C(=O)[O-] 36903008 168376440 /nfs/dbraw/zinc/37/64/40/168376440.db2.gz REILJHIGZZFLNZ-RXMQYKEDSA-N -1 0 197.194 -0.377 20 0 ABADRM C[C@@H](NC(=O)c1ccon1)C(=O)[O-] 44585244 168376696 /nfs/dbraw/zinc/37/66/96/168376696.db2.gz RUHOYTPDTAIMMM-SCSAIBSYSA-N -1 0 184.151 -0.123 20 0 ABADRM C[C@@H](NC(=O)[C@@H]1CCCO1)C(=O)[O-] 11888780 168376713 /nfs/dbraw/zinc/37/67/13/168376713.db2.gz GGRMWEILMDKVLH-RITPCOANSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@@H](NC(=O)c1cnccn1)C(=O)[O-] 22150664 168377143 /nfs/dbraw/zinc/37/71/43/168377143.db2.gz XSLUOYXJSZVRTN-RXMQYKEDSA-N -1 0 195.178 -0.321 20 0 ABADRM C[C@@H](NC(=O)Cn1cccn1)C(=O)[O-] 20258713 168377232 /nfs/dbraw/zinc/37/72/32/168377232.db2.gz BYGQVQHBRDUZQJ-ZCFIWIBFSA-N -1 0 197.194 -0.528 20 0 ABADRM C[C@@H](NC(=O)[C@H]1CCCO1)C(=O)[O-] 11888788 168377350 /nfs/dbraw/zinc/37/73/50/168377350.db2.gz GGRMWEILMDKVLH-PHDIDXHHSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@@H](NC(=O)[C@H]1CCOC1)C(=O)[O-] 40929132 168377530 /nfs/dbraw/zinc/37/75/30/168377530.db2.gz XFZXSJRBBTXISG-RITPCOANSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@@H](NC(=O)c1ccn[nH]1)C(=O)[O-] 37434871 168377601 /nfs/dbraw/zinc/37/76/01/168377601.db2.gz UDZBBPLNKPTDQP-SCSAIBSYSA-N -1 0 183.167 -0.387 20 0 ABADRM C[C@@H](NC(=O)N(C)C)C(=O)[O-] 40558859 168377606 /nfs/dbraw/zinc/37/76/06/168377606.db2.gz OOIJOKDKOOJZJS-SCSAIBSYSA-N -1 0 160.173 -0.269 20 0 ABADRM C[C@@H](NC(=O)[C@@H]1CCOC1)C(=O)[O-] 40929126 168377791 /nfs/dbraw/zinc/37/77/91/168377791.db2.gz XFZXSJRBBTXISG-PHDIDXHHSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@@H](NCC(=O)[O-])c1nncn1C 50419279 168380042 /nfs/dbraw/zinc/38/00/42/168380042.db2.gz DRLZODKZZFKHSI-RXMQYKEDSA-N -1 0 184.199 -0.450 20 0 ABADRM C[C@@H](NCc1nccn1C)C(=O)[O-] 22861753 168384005 /nfs/dbraw/zinc/38/40/05/168384005.db2.gz ZKHZYVXGMJNTGG-ZCFIWIBFSA-N -1 0 183.211 -0.017 20 0 ABADRM C[C@@H](N[C@H](C)c1nncn1C)C(=O)[O-] 50418167 168385288 /nfs/dbraw/zinc/38/52/88/168385288.db2.gz OHQHDMMJDYHCDL-PHDIDXHHSA-N -1 0 198.226 -0.061 20 0 ABADRM C[C@@H]([NH2+][C@H](C)C(=O)[O-])C(=O)[O-] 901670 168385914 /nfs/dbraw/zinc/38/59/14/168385914.db2.gz FIOHTMQGSFVHEZ-QWWZWVQMSA-N -1 0 161.157 -0.478 20 0 endogenous,in-man ABADRM C[C@@H](O)C(=O)C(=O)[O-] 6032433 168386835 /nfs/dbraw/zinc/38/68/35/168386835.db2.gz QWZIITCYKKSZGN-UWTATZPHSA-N -1 0 118.088 -0.979 20 0 endogenous,in-man ABADRM C[C@@H](O)CNC(=O)CCC(=O)[O-] 11948957 168393999 /nfs/dbraw/zinc/39/39/99/168393999.db2.gz IVICISWLVMYDMF-RXMQYKEDSA-N -1 0 175.184 -0.652 20 0 ABADRM C[C@@H](O)CN1CCN(C(=O)[O-])CC1 95932529 168394511 /nfs/dbraw/zinc/39/45/11/168394511.db2.gz LDRSVFIMTJNHCB-SSDOTTSWSA-N -1 0 188.227 -0.337 20 0 ABADRM C[C@@H](O)CNC(=O)CCCC(=O)[O-] 33420993 168394536 /nfs/dbraw/zinc/39/45/36/168394536.db2.gz ZRCSAQSRCZGVST-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM C[C@@H](O)[C@@H](F)C(=O)[O-] 2000450 168397595 /nfs/dbraw/zinc/39/75/95/168397595.db2.gz VGDFCROXTMRNIZ-PWNYCUMCSA-N -1 0 122.095 -0.210 20 0 ABADRM C[C@@H](O)[C@H](F)C(=O)[O-] 2000448 168399709 /nfs/dbraw/zinc/39/97/09/168399709.db2.gz VGDFCROXTMRNIZ-GBXIJSLDSA-N -1 0 122.095 -0.210 20 0 ABADRM C[C@@H]1CC(=O)N[C@H](C(=O)[O-])C1 36404160 168411323 /nfs/dbraw/zinc/41/13/23/168411323.db2.gz OZWUPGBEUVJVEN-WHFBIAKZSA-N -1 0 157.169 -0.014 20 0 ABADRM C[C@@H]1CN(C(=O)C(=O)[O-])CCCO1 61938197 168445303 /nfs/dbraw/zinc/44/53/03/168445303.db2.gz PFTSDHPAEKZBEX-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM C[C@@H]1CN(C(=O)CC(=O)[O-])CCO1 50914003 168445810 /nfs/dbraw/zinc/44/58/10/168445810.db2.gz FAWMIXFEXKHYND-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM C[C@@H]1COCCN1C(=O)CC(=O)[O-] 50913862 168460146 /nfs/dbraw/zinc/46/01/46/168460146.db2.gz IYBGPVFENADNPL-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM C[C@@H]1O[C@@H]1C(=O)[O-] 59698774 168489522 /nfs/dbraw/zinc/48/95/22/168489522.db2.gz SEDGGCMDYFKAQN-HRFVKAFMSA-N -1 0 102.089 -0.142 20 0 ABADRM C[C@@H]1O[C@H]1C(=O)[O-] 34621525 168489598 /nfs/dbraw/zinc/48/95/98/168489598.db2.gz SEDGGCMDYFKAQN-STHAYSLISA-N -1 0 102.089 -0.142 20 0 in-vitro ABADRM C[C@@](O)([C@H](O)C(=O)[O-])C(F)(F)F 215982478 168498442 /nfs/dbraw/zinc/49/84/42/168498442.db2.gz KMWOFMCQAUPKQI-VVJJHMBFSA-N -1 0 188.101 -0.255 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N(C)C 77260515 168514239 /nfs/dbraw/zinc/51/42/39/168514239.db2.gz RZEQJKBORFJJNX-BYPYZUCNSA-N -1 0 145.158 -0.205 20 0 ABADRM C[C@H](C(=O)[O-])N(C)C(=O)c1cn[nH]c1 54052753 168515544 /nfs/dbraw/zinc/51/55/44/168515544.db2.gz PXGOEVNYJGISHJ-RXMQYKEDSA-N -1 0 197.194 -0.045 20 0 ABADRM C[C@H](C(N)=O)C(=O)[O-] 6491410 168516485 /nfs/dbraw/zinc/51/64/85/168516485.db2.gz FEPGCRWGNPMJMY-UWTATZPHSA-N -1 0 117.104 -0.808 20 0 ABADRM C[C@H](CC(N)=O)CC(=O)[O-] 60252405 168522893 /nfs/dbraw/zinc/52/28/93/168522893.db2.gz GYMMMYYXGIJSQK-SCSAIBSYSA-N -1 0 145.158 -0.027 20 0 ABADRM C[C@H](CNC(=O)c1ccn[nH]1)C(=O)[O-] 54310992 168533793 /nfs/dbraw/zinc/53/37/93/168533793.db2.gz SJTYRNFSHMCRSR-RXMQYKEDSA-N -1 0 197.194 -0.140 20 0 ABADRM C[C@H](Cn1cccn1)NC(=O)C(=O)[O-] 42543306 168540363 /nfs/dbraw/zinc/54/03/63/168540363.db2.gz RITQMJKZHWCJBN-ZCFIWIBFSA-N -1 0 197.194 -0.528 20 0 ABADRM C[C@H](NC(=O)C(=O)[O-])C1CC1 35734222 168561994 /nfs/dbraw/zinc/56/19/94/168561994.db2.gz PAUXBSNMAHDYBK-BYPYZUCNSA-N -1 0 157.169 -0.014 20 0 ABADRM C[C@H](NC(=O)Cn1cccn1)C(=O)[O-] 20258715 168562080 /nfs/dbraw/zinc/56/20/80/168562080.db2.gz BYGQVQHBRDUZQJ-LURJTMIESA-N -1 0 197.194 -0.528 20 0 ABADRM C[C@H](NC(=O)c1ccn[nH]1)C(=O)[O-] 37434870 168563678 /nfs/dbraw/zinc/56/36/78/168563678.db2.gz UDZBBPLNKPTDQP-BYPYZUCNSA-N -1 0 183.167 -0.387 20 0 ABADRM C[C@H](Nc1nccn(C)c1=O)C(=O)[O-] 61714795 168573451 /nfs/dbraw/zinc/57/34/51/168573451.db2.gz JWYDSWVLNMAASV-YFKPBYRVSA-N -1 0 197.194 -0.335 20 0 ABADRM C[C@H](O)CNC(=O)CCC(=O)[O-] 11948963 168578838 /nfs/dbraw/zinc/57/88/38/168578838.db2.gz IVICISWLVMYDMF-YFKPBYRVSA-N -1 0 175.184 -0.652 20 0 ABADRM C[C@H](SCC(N)=O)C(=O)[O-] 19489308 168590080 /nfs/dbraw/zinc/59/00/80/168590080.db2.gz ARSDVDQNPVXMFJ-VKHMYHEASA-N -1 0 163.198 -0.322 20 0 ABADRM C[C@H]1CN(C(=O)C(=O)[O-])CCCO1 61938198 168627957 /nfs/dbraw/zinc/62/79/57/168627957.db2.gz PFTSDHPAEKZBEX-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM C[C@H]1CN(C(=O)C(=O)[O-])C[C@@H](C)O1 20204720 168628539 /nfs/dbraw/zinc/62/85/39/168628539.db2.gz IEUSEOAYOAACGX-OLQVQODUSA-N -1 0 187.195 -0.293 20 0 ABADRM C[C@H]1CSC[C@@H]1NC(=O)C(=O)[O-] 306415976 168646478 /nfs/dbraw/zinc/64/64/78/168646478.db2.gz QMOGSOBSOAQWIC-WHFBIAKZSA-N -1 0 189.236 -0.061 20 0 ABADRM C[C@H]1CSC[C@H]1NC(=O)C(=O)[O-] 306415973 168647085 /nfs/dbraw/zinc/64/70/85/168647085.db2.gz QMOGSOBSOAQWIC-CRCLSJGQSA-N -1 0 189.236 -0.061 20 0 ABADRM C[C@H]1C[C@H]1NC(=O)C(=O)[O-] 52298775 168663537 /nfs/dbraw/zinc/66/35/37/168663537.db2.gz NXHOVUOOHHPCHZ-IUYQGCFVSA-N -1 0 143.142 -0.404 20 0 ABADRM C[C@](O)([C@@H](O)C(=O)[O-])C(F)(F)F 215982614 168682564 /nfs/dbraw/zinc/68/25/64/168682564.db2.gz KMWOFMCQAUPKQI-OKKQSCSOSA-N -1 0 188.101 -0.255 20 0 ABADRM C[C@](O)([C@H](O)C(=O)[O-])C(F)(F)F 215982522 168683317 /nfs/dbraw/zinc/68/33/17/168683317.db2.gz KMWOFMCQAUPKQI-FONMRSAGSA-N -1 0 188.101 -0.255 20 0 ABADRM Cc1nccc(CNC(=O)C(=O)[O-])n1 44984608 168970398 /nfs/dbraw/zinc/97/03/98/168970398.db2.gz AJEJHDPEJIONOU-UHFFFAOYSA-N -1 0 195.178 -0.514 20 0 ABADRM Cc1noc(CN(C)CC(=O)[O-])n1 35304196 168998945 /nfs/dbraw/zinc/99/89/45/168998945.db2.gz VHNCWEDKOXRHDC-UHFFFAOYSA-N -1 0 185.183 -0.106 20 0 ABADRM Cc1noc(CNC(=O)C(=O)[O-])n1 45014929 169001708 /nfs/dbraw/zinc/00/17/08/169001708.db2.gz UMPAGXLICXGUGB-UHFFFAOYSA-N -1 0 185.139 -0.921 20 0 ABADRM Cc1onc2c(=O)[n-][nH]c(=O)c12 98178899 169012694 /nfs/dbraw/zinc/01/26/94/169012694.db2.gz ULEBZJGPULNUSV-UHFFFAOYSA-N -1 0 167.124 -0.487 20 0 ABADRM Cn1cc(C(=O)NCCC(=O)[O-])cn1 20215782 169036774 /nfs/dbraw/zinc/03/67/74/169036774.db2.gz DHXXFIMZWNBIRQ-UHFFFAOYSA-N -1 0 197.194 -0.375 20 0 ABADRM Cn1cc(CNC(=O)C(=O)[O-])cn1 45140740 169037985 /nfs/dbraw/zinc/03/79/85/169037985.db2.gz SIXCXXOBIYLTGF-UHFFFAOYSA-N -1 0 183.167 -0.879 20 0 ABADRM Cn1cc(NC(=O)CC(=O)[O-])cn1 50916435 169039276 /nfs/dbraw/zinc/03/92/76/169039276.db2.gz BLIGXADEUGEFKD-UHFFFAOYSA-N -1 0 183.167 -0.167 20 0 ABADRM Cn1cc(NC(=O)C(=O)[O-])cn1 35738235 169039368 /nfs/dbraw/zinc/03/93/68/169039368.db2.gz BPCBNVXHXJMHQZ-UHFFFAOYSA-N -1 0 169.140 -0.557 20 0 ABADRM Cn1cc(N)nc1C(=O)[O-] 6622407 169040800 /nfs/dbraw/zinc/04/08/00/169040800.db2.gz PPQDQYBXCYQCNH-UHFFFAOYSA-N -1 0 141.130 -0.300 20 0 in-vitro ABADRM Cn1cc(NC(=O)NCC(=O)[O-])cn1 35738236 169040923 /nfs/dbraw/zinc/04/09/23/169040923.db2.gz TVHJHJQWMSNNSD-UHFFFAOYSA-N -1 0 198.182 -0.374 20 0 ABADRM Cn1cc(NC=O)nc1C(=O)[O-] 98177620 169041098 /nfs/dbraw/zinc/04/10/98/169041098.db2.gz OVFKMTVVSGRRCQ-UHFFFAOYSA-N -1 0 169.140 -0.313 20 0 ABADRM Cn1cc(O)c(C(=O)[O-])n1 82409832 169042280 /nfs/dbraw/zinc/04/22/80/169042280.db2.gz NMTJRPWXNJNNIC-UHFFFAOYSA-N -1 0 142.114 -0.176 20 0 ABADRM Cn1ccc(C(=O)NCC(=O)[O-])c1 98122008 169044761 /nfs/dbraw/zinc/04/47/61/169044761.db2.gz APFJFZQUCIZWAG-UHFFFAOYSA-N -1 0 182.179 -0.161 20 0 ABADRM Cn1ccc(NC(=O)C(=O)[O-])n1 37471978 169046740 /nfs/dbraw/zinc/04/67/40/169046740.db2.gz WKILHGVBJRJIGP-UHFFFAOYSA-N -1 0 169.140 -0.557 20 0 ABADRM Cn1ccc(NC(=O)NCC(=O)[O-])n1 37471980 169047047 /nfs/dbraw/zinc/04/70/47/169047047.db2.gz YTTKLTYOBAJZEX-UHFFFAOYSA-N -1 0 198.182 -0.374 20 0 ABADRM Cn1ccc(NC(=O)CC(=O)[O-])n1 50916599 169047278 /nfs/dbraw/zinc/04/72/78/169047278.db2.gz PHXLYWANEHGZBR-UHFFFAOYSA-N -1 0 183.167 -0.167 20 0 ABADRM Cn1cccc1C(=O)NCC(=O)[O-] 20214448 169048572 /nfs/dbraw/zinc/04/85/72/169048572.db2.gz WOCZOQBJDIJNQF-UHFFFAOYSA-N -1 0 182.179 -0.161 20 0 ABADRM Cn1ccnc(NCC(=O)[O-])c1=O 61714803 169051269 /nfs/dbraw/zinc/05/12/69/169051269.db2.gz HTKVDALGZBPTIO-UHFFFAOYSA-N -1 0 183.167 -0.723 20 0 ABADRM Cn1ccnc1C[C@@H](O)C(=O)[O-] 76164262 169051275 /nfs/dbraw/zinc/05/12/75/169051275.db2.gz UYJYOMLUHKJHPX-RXMQYKEDSA-N -1 0 170.168 -0.592 20 0 ABADRM Cn1ccnc1C[C@H](O)C(=O)[O-] 76164261 169052085 /nfs/dbraw/zinc/05/20/85/169052085.db2.gz UYJYOMLUHKJHPX-YFKPBYRVSA-N -1 0 170.168 -0.592 20 0 ABADRM Cn1ccnc(NCCC(=O)[O-])c1=O 61714784 169052493 /nfs/dbraw/zinc/05/24/93/169052493.db2.gz NICWIJIUVFEHHK-UHFFFAOYSA-N -1 0 197.194 -0.333 20 0 ABADRM Cn1cnc(CCC(=O)[O-])n1 82406792 169055880 /nfs/dbraw/zinc/05/58/80/169055880.db2.gz NWRZERAIECZGRI-UHFFFAOYSA-N -1 0 155.157 -0.168 20 0 ABADRM Cn1cnc(CC(=O)[O-])n1 81991282 169056188 /nfs/dbraw/zinc/05/61/88/169056188.db2.gz AAAKYNGQBVXISV-UHFFFAOYSA-N -1 0 141.130 -0.558 20 0 ABADRM Cn1[n-]c(C(N)=O)cc1=O 100211868 169062149 /nfs/dbraw/zinc/06/21/49/169062149.db2.gz JSKJWRVZGRGIQA-UHFFFAOYSA-N -1 0 141.130 -0.775 20 0 ABADRM Cn1ncc([O-])c1C=O 82411422 169066332 /nfs/dbraw/zinc/06/63/32/169066332.db2.gz GVUJEFPAUUZKDS-UHFFFAOYSA-N -1 0 126.115 -0.062 20 0 ABADRM Cn1nnc2c(C(=O)[O-])ncnc21 97758357 169069433 /nfs/dbraw/zinc/06/94/33/169069433.db2.gz XANOASMHTJJATI-UHFFFAOYSA-N -1 0 179.139 -0.544 20 0 ABADRM NC(=O)CN1CCCC[C@@H]1C(=O)[O-] 35297514 169150324 /nfs/dbraw/zinc/15/03/24/169150324.db2.gz RVIBWIVNPDHNRA-ZCFIWIBFSA-N -1 0 186.211 -0.589 20 0 ABADRM NC(=O)CN1CCC[C@@H]1C(=O)[O-] 35300772 169151423 /nfs/dbraw/zinc/15/14/23/169151423.db2.gz BFANWYRJYFVEKF-RXMQYKEDSA-N -1 0 172.184 -0.979 20 0 ABADRM NC(=O)CN1CCCC[C@H]1C(=O)[O-] 35297511 169152096 /nfs/dbraw/zinc/15/20/96/169152096.db2.gz RVIBWIVNPDHNRA-LURJTMIESA-N -1 0 186.211 -0.589 20 0 ABADRM NC(=O)CN1CCC[C@H]1C(=O)[O-] 35300776 169152115 /nfs/dbraw/zinc/15/21/15/169152115.db2.gz BFANWYRJYFVEKF-YFKPBYRVSA-N -1 0 172.184 -0.979 20 0 ABADRM NC(=O)Cn1cc(C(=O)[O-])ccc1=O 19685928 169154566 /nfs/dbraw/zinc/15/45/66/169154566.db2.gz MNLZYRJJYUHAFM-UHFFFAOYSA-N -1 0 196.162 -0.968 20 0 ABADRM NC(=O)Cn1cccc(C(=O)[O-])c1=O 19685932 169154982 /nfs/dbraw/zinc/15/49/82/169154982.db2.gz CHNRWQRISBCLSI-UHFFFAOYSA-N -1 0 196.162 -0.968 20 0 ABADRM NC(=O)N1CC[C@H](C(=O)[O-])C1 62119537 169156240 /nfs/dbraw/zinc/15/62/40/169156240.db2.gz PAMBZQQKEKPSPM-BYPYZUCNSA-N -1 0 158.157 -0.528 20 0 ABADRM NC(=O)N1CC[C@@H](C(=O)[O-])C1 62119536 169156245 /nfs/dbraw/zinc/15/62/45/169156245.db2.gz PAMBZQQKEKPSPM-SCSAIBSYSA-N -1 0 158.157 -0.528 20 0 ABADRM NC(=O)[C@@H]1CCCN1CC(=O)[O-] 20554707 169160581 /nfs/dbraw/zinc/16/05/81/169160581.db2.gz MGWRWOKPQZPYNP-YFKPBYRVSA-N -1 0 172.184 -0.979 20 0 ABADRM NC(=O)[C@@H]1CCCCN1CC(=O)[O-] 44298970 169160686 /nfs/dbraw/zinc/16/06/86/169160686.db2.gz UEOAVNAIVWHTKN-LURJTMIESA-N -1 0 186.211 -0.589 20 0 ABADRM NC(=O)[C@@H]1CC[C@H](C(=O)[O-])C1 1602179 169160948 /nfs/dbraw/zinc/16/09/48/169160948.db2.gz JLLHYSHCVKOWSD-UHNVWZDZSA-N -1 0 157.169 -0.027 20 0 ABADRM NC(=O)[C@@H]1CC[C@@H](C(=O)[O-])O1 96034469 169161496 /nfs/dbraw/zinc/16/14/96/169161496.db2.gz YRMFPCPZWAVWNH-IMJSIDKUSA-N -1 0 159.141 -0.896 20 0 ABADRM NC(=O)[C@@H]1CC[C@@H](C(=O)[O-])C1 1602177 169161560 /nfs/dbraw/zinc/16/15/60/169161560.db2.gz JLLHYSHCVKOWSD-RFZPGFLSSA-N -1 0 157.169 -0.027 20 0 ABADRM NC(=O)[C@H]1CC[C@H](C(=O)[O-])C1 1602178 169162003 /nfs/dbraw/zinc/16/20/03/169162003.db2.gz JLLHYSHCVKOWSD-WHFBIAKZSA-N -1 0 157.169 -0.027 20 0 ABADRM NC(=O)[C@H]1CC[C@@H](C(=O)[O-])O1 96034471 169162157 /nfs/dbraw/zinc/16/21/57/169162157.db2.gz YRMFPCPZWAVWNH-DMTCNVIQSA-N -1 0 159.141 -0.896 20 0 ABADRM NC(=O)[C@H]1CCCN1CC(=O)[O-] 20554709 169162402 /nfs/dbraw/zinc/16/24/02/169162402.db2.gz MGWRWOKPQZPYNP-RXMQYKEDSA-N -1 0 172.184 -0.979 20 0 ABADRM NC(=O)[C@H]1CCCCN1CC(=O)[O-] 44298974 169162992 /nfs/dbraw/zinc/16/29/92/169162992.db2.gz UEOAVNAIVWHTKN-ZCFIWIBFSA-N -1 0 186.211 -0.589 20 0 ABADRM NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1 1602176 169163231 /nfs/dbraw/zinc/16/32/31/169163231.db2.gz JLLHYSHCVKOWSD-CRCLSJGQSA-N -1 0 157.169 -0.027 20 0 ABADRM NC(=O)[C@H]1CC[C@H](C(=O)[O-])O1 96034470 169164080 /nfs/dbraw/zinc/16/40/80/169164080.db2.gz YRMFPCPZWAVWNH-QWWZWVQMSA-N -1 0 159.141 -0.896 20 0 ABADRM NCc1nc(C(=O)[O-])co1 71494461 169228793 /nfs/dbraw/zinc/22/87/93/169228793.db2.gz LUKSXHYAGIRPPQ-UHFFFAOYSA-N -1 0 142.114 -0.169 20 0 ABADRM NN=c1[n-]ncs1 6599635 169239592 /nfs/dbraw/zinc/23/95/92/169239592.db2.gz CEWUXDUVTNFIAU-UHFFFAOYSA-N -1 0 116.149 -0.176 20 0 ABADRM [NH3+][C@@H](C(=O)[O-])C1(C(=O)[O-])CC1 39058122 169242580 /nfs/dbraw/zinc/24/25/80/169242580.db2.gz IVKAZUWAYSFGPB-VKHMYHEASA-N -1 0 159.141 -0.737 20 0 ABADRM [NH3+][C@@H](CCSCC(=O)[O-])C(=O)[O-] 2002698 169244813 /nfs/dbraw/zinc/24/48/13/169244813.db2.gz BWLMCOKQHQOEEE-BYPYZUCNSA-N -1 0 193.224 -0.394 20 0 ABADRM N[C@@H]1SC(=O)[N-]C1=O 33509363 169260566 /nfs/dbraw/zinc/26/05/66/169260566.db2.gz XZBFCDKNTOMJSD-PVQJCKRUSA-N -1 0 132.144 -0.746 20 0 in-vitro ABADRM [NH3+][C@@]1(C(=O)[O-])C[C@H]1CC(=O)[O-] 32629480 169260897 /nfs/dbraw/zinc/26/08/97/169260897.db2.gz HMHPAFJEDLYRGO-CVYQJGLWSA-N -1 0 159.141 -0.737 20 0 ABADRM [NH3+][C@@]1(C(=O)[O-])C[C@@H]1CC(=O)[O-] 39058088 169260985 /nfs/dbraw/zinc/26/09/85/169260985.db2.gz HMHPAFJEDLYRGO-DZSWIPIPSA-N -1 0 159.141 -0.737 20 0 ABADRM [NH3+][C@H](C(=O)[O-])C1(C(=O)[O-])CC1 39058121 169261950 /nfs/dbraw/zinc/26/19/50/169261950.db2.gz IVKAZUWAYSFGPB-GSVOUGTGSA-N -1 0 159.141 -0.737 20 0 ABADRM [NH3+][C@H](CCSCC(=O)[O-])C(=O)[O-] 2002699 169265289 /nfs/dbraw/zinc/26/52/89/169265289.db2.gz BWLMCOKQHQOEEE-SCSAIBSYSA-N -1 0 193.224 -0.394 20 0 ABADRM N[C@H]1SC(=O)[N-]C1=O 33509365 169279310 /nfs/dbraw/zinc/27/93/10/169279310.db2.gz XZBFCDKNTOMJSD-SFOWXEAESA-N -1 0 132.144 -0.746 20 0 in-vitro ABADRM [NH3+][C@]1(C(=O)[O-])C[C@H]1CC(=O)[O-] 39066839 169281048 /nfs/dbraw/zinc/28/10/48/169281048.db2.gz HMHPAFJEDLYRGO-AWFVSMACSA-N -1 0 159.141 -0.737 20 0 ABADRM Nc1cc(=O)[nH]c(CCC(=O)[O-])n1 82529770 169284223 /nfs/dbraw/zinc/28/42/23/169284223.db2.gz FADYECIXNDBXFG-UHFFFAOYSA-N -1 0 183.167 -0.631 20 0 ABADRM Nc1c[nH]cc(C(=O)[O-])c1=O 226171031 169284293 /nfs/dbraw/zinc/28/42/93/169284293.db2.gz SECQGFCTIQFNDO-UHFFFAOYSA-N -1 0 154.125 -0.345 20 0 ABADRM Nc1cc(C(=O)[O-])nn1CCO 82822217 169285006 /nfs/dbraw/zinc/28/50/06/169285006.db2.gz UWUKGOYGZNOJHU-UHFFFAOYSA-N -1 0 171.156 -0.844 20 0 ABADRM Nc1cc(C(=O)[O-])on1 82411259 169285324 /nfs/dbraw/zinc/28/53/24/169285324.db2.gz KZRBTFSMIBKPGE-UHFFFAOYSA-N -1 0 128.087 -0.045 20 0 ABADRM Nc1cc(C(=O)[O-])no1 82411254 169285424 /nfs/dbraw/zinc/28/54/24/169285424.db2.gz XDDDRFAOBOUIGS-UHFFFAOYSA-N -1 0 128.087 -0.045 20 0 ABADRM Nc1ccc(=O)n(CC(=O)[O-])c1 20417350 169289543 /nfs/dbraw/zinc/28/95/43/169289543.db2.gz QQJBXJVXQUBYIP-UHFFFAOYSA-N -1 0 168.152 -0.485 20 0 ABADRM Nc1cn(CCO)nc1C(=O)[O-] 95094084 169300857 /nfs/dbraw/zinc/30/08/57/169300857.db2.gz SPRIYZANYROUGF-UHFFFAOYSA-N -1 0 171.156 -0.844 20 0 ABADRM Nc1cnc(C(=O)[O-])cc1N 82841920 169301621 /nfs/dbraw/zinc/30/16/21/169301621.db2.gz GPRWKDCFVSCLJZ-UHFFFAOYSA-N -1 0 153.141 -0.056 20 0 ABADRM Nc1cnn(CCC(=O)[O-])n1 82406444 169303149 /nfs/dbraw/zinc/30/31/49/169303149.db2.gz GXLSYZGMZDYZNR-UHFFFAOYSA-N -1 0 156.145 -0.665 20 0 ABADRM Nc1ncc(N)c(C(=O)[O-])n1 95830938 169308500 /nfs/dbraw/zinc/30/85/00/169308500.db2.gz VTFCPZQIIGNSJU-UHFFFAOYSA-N -1 0 154.129 -0.661 20 0 ABADRM NC1=NCC(=O)C(=O)[N-]1 17378517 169308731 /nfs/dbraw/zinc/30/87/31/169308731.db2.gz ZMXIVNPDKWXQBH-UHFFFAOYSA-N -1 0 127.103 -0.942 20 0 ABADRM Nc1ncc2c(n1)C[C@H](C(=O)[O-])C2 217920132 169308857 /nfs/dbraw/zinc/30/88/57/169308857.db2.gz DDBMFRBMEZQJAN-SCSAIBSYSA-N -1 0 179.179 -0.142 20 0 ABADRM Nc1ncc2c(n1)C[C@@H](C(=O)[O-])C2 217920051 169309134 /nfs/dbraw/zinc/30/91/34/169309134.db2.gz DDBMFRBMEZQJAN-BYPYZUCNSA-N -1 0 179.179 -0.142 20 0 ABADRM Nc1nc[n-]c2nc(=O)sc1-2 34307163 169310365 /nfs/dbraw/zinc/31/03/65/169310365.db2.gz IHMCIUPJZNXRNB-UHFFFAOYSA-N -1 0 168.181 -0.038 20 0 ABADRM Nc1nnc(NC(=O)C(=O)[O-])s1 3886665 169311357 /nfs/dbraw/zinc/31/13/57/169311357.db2.gz DYUVMRBFMBACSZ-UHFFFAOYSA-N -1 0 188.168 -0.857 20 0 ABADRM O=C(CC1CC1)N[C@H](CO)C(=O)[O-] 36977364 169316760 /nfs/dbraw/zinc/31/67/60/169316760.db2.gz VRQVHIWJJQGRDD-ZCFIWIBFSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C(NC1CC1)[C@H]1C[C@H]1C(=O)[O-] 37461298 169325569 /nfs/dbraw/zinc/32/55/69/169325569.db2.gz OJSNTPLDVBQZPD-NTSWFWBYSA-N -1 0 169.180 -0.014 20 0 ABADRM O=C([N-]C(CO)CO)C(F)(F)F 34579635 169326180 /nfs/dbraw/zinc/32/61/80/169326180.db2.gz AELGFIZKISMQTG-UHFFFAOYSA-N -1 0 187.117 -0.982 20 0 ABADRM O=C(N[C@@H](CO)C(=O)[O-])c1ccc[nH]1 20215127 169331142 /nfs/dbraw/zinc/33/11/42/169331142.db2.gz NQQVPMWNJFRNGA-LURJTMIESA-N -1 0 198.178 -0.810 20 0 ABADRM O=C(N[C@@H](CO)C(=O)[O-])c1ccco1 21955671 169331236 /nfs/dbraw/zinc/33/12/36/169331236.db2.gz WTIGDSOLUXVTHA-YFKPBYRVSA-N -1 0 199.162 -0.545 20 0 ABADRM O=C(N[C@@H](CO)C(=O)[O-])C1CCC1 21969509 169331247 /nfs/dbraw/zinc/33/12/47/169331247.db2.gz IGPZHLXYRZIHKW-LURJTMIESA-N -1 0 187.195 -0.652 20 0 ABADRM O=C(N[C@@H](CO)C(=O)[O-])c1ccoc1 21963174 169331697 /nfs/dbraw/zinc/33/16/97/169331697.db2.gz TXBBMFCSUWGBLL-LURJTMIESA-N -1 0 199.162 -0.545 20 0 ABADRM O=C(N[C@H](CO)C(=O)[O-])c1ccoc1 21963169 169331919 /nfs/dbraw/zinc/33/19/19/169331919.db2.gz TXBBMFCSUWGBLL-ZCFIWIBFSA-N -1 0 199.162 -0.545 20 0 ABADRM O=C(N[C@H](CO)C(=O)[O-])C1CCC1 21969504 169332022 /nfs/dbraw/zinc/33/20/22/169332022.db2.gz IGPZHLXYRZIHKW-ZCFIWIBFSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C(N[C@H](CO)C(=O)[O-])c1ccco1 21955668 169332203 /nfs/dbraw/zinc/33/22/03/169332203.db2.gz WTIGDSOLUXVTHA-RXMQYKEDSA-N -1 0 199.162 -0.545 20 0 ABADRM O=C(N[C@H](CO)C(=O)[O-])c1ccc[nH]1 20215125 169332801 /nfs/dbraw/zinc/33/28/01/169332801.db2.gz NQQVPMWNJFRNGA-ZCFIWIBFSA-N -1 0 198.178 -0.810 20 0 ABADRM O=C([O-])C12CCC(C(=O)[O-])(CC1)[NH2+]2 12506106 169335773 /nfs/dbraw/zinc/33/57/73/169335773.db2.gz YATDJCAXVIVFQZ-UHFFFAOYSA-N -1 0 185.179 -0.190 20 0 ABADRM O=C([O-])C12CC(CNC1=O)C2 97758272 169336119 /nfs/dbraw/zinc/33/61/19/169336119.db2.gz RAHVTGOXEGKHMM-UHFFFAOYSA-N -1 0 155.153 -0.403 20 0 ABADRM O=C([O-])C1=C[C@H](O)[C@@H]2O[C@@H]2C1 15163228 169336178 /nfs/dbraw/zinc/33/61/78/169336178.db2.gz FDFYOUAXVFBEGC-JKUQZMGJSA-N -1 0 156.137 -0.471 20 0 biogenic,in-vitro ABADRM O=C([O-])C1CN(Cc2cnccn2)C1 95078098 169336301 /nfs/dbraw/zinc/33/63/01/169336301.db2.gz CQTWBTJJBILILT-UHFFFAOYSA-N -1 0 193.206 -0.007 20 0 ABADRM O=C([O-])c1cc[nH]n1 67172155 169336305 /nfs/dbraw/zinc/33/63/05/169336305.db2.gz BJMWGZHFZZUHNR-UHFFFAOYSA-N -1 0 112.088 -0.099 20 0 ABADRM O=C([O-])C1CN(C(=O)C2CC2)C1 70569263 169336350 /nfs/dbraw/zinc/33/63/50/169336350.db2.gz YHHPBXQSZYOTMT-UHFFFAOYSA-N -1 0 169.180 -0.061 20 0 ABADRM O=C([O-])C1CCN(C(=O)CO)CC1 11638830 169336510 /nfs/dbraw/zinc/33/65/10/169336510.db2.gz PQMCFIPTFAVVSI-UHFFFAOYSA-N -1 0 187.195 -0.698 20 0 ABADRM O=C([O-])C1OCCCO1 96300466 169336622 /nfs/dbraw/zinc/33/66/22/169336622.db2.gz AFWWNXOSDUHYFQ-UHFFFAOYSA-N -1 0 132.115 -0.166 20 0 in-vitro ABADRM O=C([O-])CCCN1CCNC(=O)C1 20433374 169337115 /nfs/dbraw/zinc/33/71/15/169337115.db2.gz ZHITZCVCBQJAHE-UHFFFAOYSA-N -1 0 186.211 -0.717 20 0 ABADRM O=C([O-])CCCC(=O)NCCO 33421064 169337171 /nfs/dbraw/zinc/33/71/71/169337171.db2.gz RXQZKCZSKABHKC-UHFFFAOYSA-N -1 0 175.184 -0.650 20 0 ABADRM O=C([O-])CCCC(=O)NCCCO 33420787 169337601 /nfs/dbraw/zinc/33/76/01/169337601.db2.gz BGTDWKLBGVUMDI-UHFFFAOYSA-N -1 0 189.211 -0.260 20 0 ABADRM O=C([O-])CCCN1COCC1=O 4294465 169337865 /nfs/dbraw/zinc/33/78/65/169337865.db2.gz QDXLCKMNEWYMDQ-UHFFFAOYSA-N -1 0 173.168 -0.333 20 0 ABADRM O=C([O-])CCNC(=O)c1ccn[nH]1 37434026 169338017 /nfs/dbraw/zinc/33/80/17/169338017.db2.gz ZATDBHPWXNEVSO-UHFFFAOYSA-N -1 0 183.167 -0.386 20 0 ABADRM O=C([O-])CCNC(=O)[C@@H]1CCOC1 40929099 169338026 /nfs/dbraw/zinc/33/80/26/169338026.db2.gz JSFTWNCKIMXKSY-ZCFIWIBFSA-N -1 0 187.195 -0.386 20 0 ABADRM O=C([O-])CCN1CCS(=O)CC1 14984287 169338039 /nfs/dbraw/zinc/33/80/39/169338039.db2.gz ISQVIMBJVMXVGG-UHFFFAOYSA-N -1 0 191.252 -0.475 20 0 in-vitro ABADRM O=C([O-])CCNC(=O)c1cn[nH]c1 36778225 169338601 /nfs/dbraw/zinc/33/86/01/169338601.db2.gz HSKOPSYMIKMTAE-UHFFFAOYSA-N -1 0 183.167 -0.386 20 0 ABADRM O=C([O-])CCNC(=O)[C@H]1CCOC1 40929102 169338660 /nfs/dbraw/zinc/33/86/60/169338660.db2.gz JSFTWNCKIMXKSY-LURJTMIESA-N -1 0 187.195 -0.386 20 0 ABADRM O=C([O-])CCNC(=O)NC1CC1 19980148 169338695 /nfs/dbraw/zinc/33/86/95/169338695.db2.gz KUJOPHNJPHMQBD-UHFFFAOYSA-N -1 0 172.184 -0.077 20 0 ABADRM O=C([O-])CCN1C(=O)CNC1=O 22169544 169338720 /nfs/dbraw/zinc/33/87/20/169338720.db2.gz KUUBYKPMRRHAHV-UHFFFAOYSA-N -1 0 172.140 -0.987 20 0 ABADRM O=C([O-])CN1CCN(C2CC2)C(=O)C1 95642338 169339952 /nfs/dbraw/zinc/33/99/52/169339952.db2.gz XYGHYAMEKLQEQP-UHFFFAOYSA-N -1 0 198.222 -0.622 20 0 ABADRM O=C([O-])C[N@@H+]1CCC[C@H](C(=O)[O-])C1 58006888 169340326 /nfs/dbraw/zinc/34/03/26/169340326.db2.gz YXDVLPJYMMCYBP-LURJTMIESA-N -1 0 187.195 -0.132 20 0 ABADRM O=C([O-])CNC(=O)C1=COCCO1 20258596 169340348 /nfs/dbraw/zinc/34/03/48/169340348.db2.gz VFKUUIJEDGCTFM-UHFFFAOYSA-N -1 0 187.151 -0.925 20 0 ABADRM O=C([O-])CN1C(=O)NC2(CCC2)C1=O 21966698 169340583 /nfs/dbraw/zinc/34/05/83/169340583.db2.gz GALRRONTVRTEQU-UHFFFAOYSA-N -1 0 198.178 -0.455 20 0 ABADRM O=C([O-])CCc1ncc[nH]c1=O 96034388 169340588 /nfs/dbraw/zinc/34/05/88/169340588.db2.gz HQNPBMBPUYUMGR-UHFFFAOYSA-N -1 0 168.152 -0.213 20 0 ABADRM O=C([O-])CNC(=O)C(F)F 39057639 169340609 /nfs/dbraw/zinc/34/06/09/169340609.db2.gz KAWOQXYYRSVAJD-UHFFFAOYSA-N -1 0 153.084 -0.548 20 0 ABADRM O=C([O-])C[N@@H+]1CCC[C@@H](C(=O)[O-])C1 58006890 169340675 /nfs/dbraw/zinc/34/06/75/169340675.db2.gz YXDVLPJYMMCYBP-ZCFIWIBFSA-N -1 0 187.195 -0.132 20 0 ABADRM O=C([O-])CNC(=O)c1cc[nH]c1 82529094 169340877 /nfs/dbraw/zinc/34/08/77/169340877.db2.gz DIZLJGMQBYBRGZ-UHFFFAOYSA-N -1 0 168.152 -0.171 20 0 ABADRM O=C([O-])CNC(=O)[C@H]1CCOC1 40929090 169340898 /nfs/dbraw/zinc/34/08/98/169340898.db2.gz SLCFXNKUMRFUNU-YFKPBYRVSA-N -1 0 173.168 -0.776 20 0 ABADRM O=C([O-])CNC(=O)c1ccc[nH]c1=O 1854099 169340902 /nfs/dbraw/zinc/34/09/02/169340902.db2.gz GRIBBPWZJUZGBB-UHFFFAOYSA-N -1 0 196.162 -0.811 20 0 ABADRM O=C([O-])CNC(=O)Cc1cccnc1 54289667 169340922 /nfs/dbraw/zinc/34/09/22/169340922.db2.gz YVAORMCUQHSLMO-UHFFFAOYSA-N -1 0 194.190 -0.175 20 0 in-vitro ABADRM O=C([O-])CNC(=O)[C@H]1CCCOC1 54768312 169340934 /nfs/dbraw/zinc/34/09/34/169340934.db2.gz AELCHTWJTJRQGT-LURJTMIESA-N -1 0 187.195 -0.386 20 0 ABADRM O=C([O-])CNC(=O)[C@H]1CCCO1 11888603 169340956 /nfs/dbraw/zinc/34/09/56/169340956.db2.gz AWIOOXLYLWTJMX-RXMQYKEDSA-N -1 0 173.168 -0.634 20 0 ABADRM O=C([O-])CNC(=O)[C@@H]1CCCO1 11888598 169340961 /nfs/dbraw/zinc/34/09/61/169340961.db2.gz AWIOOXLYLWTJMX-YFKPBYRVSA-N -1 0 173.168 -0.634 20 0 ABADRM O=C([O-])CNC(=O)[C@@H]1CCCCO1 50958989 169341011 /nfs/dbraw/zinc/34/10/11/169341011.db2.gz BFEVIYWZFDNMMG-LURJTMIESA-N -1 0 187.195 -0.244 20 0 ABADRM O=C([O-])CNC(=O)N1CCOCC1 19978121 169341013 /nfs/dbraw/zinc/34/10/13/169341013.db2.gz LZHNESZBAQRHIC-UHFFFAOYSA-N -1 0 188.183 -0.887 20 0 ABADRM O=C([O-])CNC(=O)NCC1CC1 35321515 169341015 /nfs/dbraw/zinc/34/10/15/169341015.db2.gz YJLUMMVCOLIRGX-UHFFFAOYSA-N -1 0 172.184 -0.220 20 0 ABADRM O=C([O-])CNC(=O)Cc1ccncc1 19259843 169341086 /nfs/dbraw/zinc/34/10/86/169341086.db2.gz LBDIECSNEGFJIZ-UHFFFAOYSA-N -1 0 194.190 -0.175 20 0 in-vitro ABADRM O=C([O-])CNC(=O)c1cnsn1 35687375 169341088 /nfs/dbraw/zinc/34/10/88/169341088.db2.gz LEHJTCQVVKKTDW-UHFFFAOYSA-N -1 0 187.180 -0.648 20 0 ABADRM O=C([O-])CNC(=O)CC1CC1 37433532 169341133 /nfs/dbraw/zinc/34/11/33/169341133.db2.gz HXPIZIFTOZMWPG-UHFFFAOYSA-N -1 0 157.169 -0.013 20 0 ABADRM O=C([O-])CNC(=O)c1ccn[nH]1 37433615 169341166 /nfs/dbraw/zinc/34/11/66/169341166.db2.gz RXVDSLBZCYUEGB-UHFFFAOYSA-N -1 0 169.140 -0.776 20 0 ABADRM O=C([O-])CNC(=O)[C@@H]1CCOC1 40929086 169341245 /nfs/dbraw/zinc/34/12/45/169341245.db2.gz SLCFXNKUMRFUNU-RXMQYKEDSA-N -1 0 173.168 -0.776 20 0 ABADRM O=C([O-])CNC(=O)c1ccc(=O)[nH]c1 19433637 169341272 /nfs/dbraw/zinc/34/12/72/169341272.db2.gz KBLVBXBGWZPAJA-UHFFFAOYSA-N -1 0 196.162 -0.811 20 0 ABADRM O=C([O-])CNC(=O)[C@@H]1CCCOC1 54768313 169341275 /nfs/dbraw/zinc/34/12/75/169341275.db2.gz AELCHTWJTJRQGT-ZCFIWIBFSA-N -1 0 187.195 -0.386 20 0 ABADRM O=C([O-])CNC(=O)Cn1cccn1 20258585 169341277 /nfs/dbraw/zinc/34/12/77/169341277.db2.gz NMDOICFBQVKTCN-UHFFFAOYSA-N -1 0 183.167 -0.916 20 0 ABADRM O=C([O-])CNC(=O)[C@H]1CCCCO1 50958991 169341300 /nfs/dbraw/zinc/34/13/00/169341300.db2.gz BFEVIYWZFDNMMG-ZCFIWIBFSA-N -1 0 187.195 -0.244 20 0 ABADRM O=C([O-])CNC(=O)CCn1ccnc1 19479081 169341403 /nfs/dbraw/zinc/34/14/03/169341403.db2.gz OUZNUZKQMRWTCV-UHFFFAOYSA-N -1 0 197.194 -0.526 20 0 ABADRM O=C([O-])CNC(=O)c1cc[n+]([O-])cc1 45944582 169341446 /nfs/dbraw/zinc/34/14/46/169341446.db2.gz UIWWPMCMTUZPDM-UHFFFAOYSA-N -1 0 196.162 -0.866 20 0 ABADRM O=C([O-])CNC(=O)CCn1cccn1 20258581 169341451 /nfs/dbraw/zinc/34/14/51/169341451.db2.gz RFDMWIWIFLYGAE-UHFFFAOYSA-N -1 0 197.194 -0.526 20 0 ABADRM O=C([O-])CNC(=O)c1cnns1 35687507 169341482 /nfs/dbraw/zinc/34/14/82/169341482.db2.gz GAJUMLDUPIBYLS-UHFFFAOYSA-N -1 0 187.180 -0.648 20 0 ABADRM O=C([O-])CNC(=O)Nc1ncccn1 35321329 169341615 /nfs/dbraw/zinc/34/16/15/169341615.db2.gz QCFYCIYQNDELIW-UHFFFAOYSA-N -1 0 196.166 -0.317 20 0 ABADRM O=C([O-])CNC(=O)c1cn[nH]c1 36778223 169341629 /nfs/dbraw/zinc/34/16/29/169341629.db2.gz DGIYBGVMATZLIB-UHFFFAOYSA-N -1 0 169.140 -0.776 20 0 ABADRM O=C([O-])CNC(=O)c1ccc[n+]([O-])c1 45944631 169341648 /nfs/dbraw/zinc/34/16/48/169341648.db2.gz IUNAEDWXEVPUAJ-UHFFFAOYSA-N -1 0 196.162 -0.866 20 0 ABADRM O=C([O-])COCC(=O)Nc1cc[nH]n1 42414123 169341687 /nfs/dbraw/zinc/34/16/87/169341687.db2.gz UUQNGMSWXCZXEW-UHFFFAOYSA-N -1 0 199.166 -0.551 20 0 ABADRM O=C([O-])CSC[C@@H]1CNC(=O)O1 20253559 169341918 /nfs/dbraw/zinc/34/19/18/169341918.db2.gz FDKFNUMHDJHGJT-BYPYZUCNSA-N -1 0 191.208 -0.087 20 0 ABADRM O=C([O-])CSc1n[nH]c(CO)n1 37731418 169341947 /nfs/dbraw/zinc/34/19/47/169341947.db2.gz QGHOWXWZDUNUMZ-UHFFFAOYSA-N -1 0 189.196 -0.526 20 0 ABADRM O=C([O-])CS(=O)(=O)C(F)F 37409570 169341999 /nfs/dbraw/zinc/34/19/99/169341999.db2.gz DZBURWPPHPXPJQ-UHFFFAOYSA-N -1 0 174.124 -0.292 20 0 ABADRM O=C([O-])CSC[C@H]1CNC(=O)O1 20253560 169342117 /nfs/dbraw/zinc/34/21/17/169342117.db2.gz FDKFNUMHDJHGJT-SCSAIBSYSA-N -1 0 191.208 -0.087 20 0 ABADRM O=C([O-])COCC(=O)NC1CC1 41044676 169342385 /nfs/dbraw/zinc/34/23/85/169342385.db2.gz SHPXTGNJEMERNW-UHFFFAOYSA-N -1 0 173.168 -0.634 20 0 ABADRM O=C([O-])COCC(=O)NCC1CC1 41044678 169342447 /nfs/dbraw/zinc/34/24/47/169342447.db2.gz WXOPMSYCYMHABF-UHFFFAOYSA-N -1 0 187.195 -0.386 20 0 ABADRM O=C([O-])CSCCOCCO 44353375 169342497 /nfs/dbraw/zinc/34/24/97/169342497.db2.gz DQOLFQGSBFULAH-UHFFFAOYSA-N -1 0 180.225 -0.187 20 0 ABADRM O=C([O-])C[C@@H]1CCNC1=O 82409539 169342614 /nfs/dbraw/zinc/34/26/14/169342614.db2.gz JLIUKLMVAQJSDZ-BYPYZUCNSA-N -1 0 143.142 -0.403 20 0 ABADRM O=C([O-])C[C@H]1CCNC1=O 82409540 169343351 /nfs/dbraw/zinc/34/33/51/169343351.db2.gz JLIUKLMVAQJSDZ-SCSAIBSYSA-N -1 0 143.142 -0.403 20 0 ABADRM O=C([O-])Cc1ccn[nH]c1=O 39207659 169344087 /nfs/dbraw/zinc/34/40/87/169344087.db2.gz SZPIDZDJXAGATI-UHFFFAOYSA-N -1 0 154.125 -0.603 20 0 in-vitro ABADRM O=C([O-])Cc1ncc[nH]c1=O 82407183 169344584 /nfs/dbraw/zinc/34/45/84/169344584.db2.gz MWIRXZPORUQTCT-UHFFFAOYSA-N -1 0 154.125 -0.603 20 0 ABADRM O=C([O-])Cn1cnc2c(c1=O)CCC2 40351415 169344732 /nfs/dbraw/zinc/34/47/32/169344732.db2.gz CTKYJZULXYOWIL-UHFFFAOYSA-N -1 0 194.190 -0.183 20 0 ABADRM O=C([O-])Cn1ccsc1=O 36912363 169344763 /nfs/dbraw/zinc/34/47/63/169344763.db2.gz ZWEZHLGXYRWQKT-UHFFFAOYSA-N -1 0 159.166 -0.006 20 0 ABADRM O=C([O-])[C@@H](F)CO 38522511 169345637 /nfs/dbraw/zinc/34/56/37/169345637.db2.gz SVYXLQRWNWOHSJ-REOHCLBHSA-N -1 0 108.068 -0.599 20 0 ABADRM O=C([O-])[C@@H](O)Cc1cn[nH]c1 76164068 169345998 /nfs/dbraw/zinc/34/59/98/169345998.db2.gz QRNCVKQZLDDFEY-YFKPBYRVSA-N -1 0 156.141 -0.602 20 0 ABADRM O=C([O-])[C@@H](O)Cc1cncnc1 76164070 169346327 /nfs/dbraw/zinc/34/63/27/169346327.db2.gz QJCKMXJLZKTZCM-LURJTMIESA-N -1 0 168.152 -0.535 20 0 ABADRM O=C([O-])[C@@H]1CCCCN1C(=O)CO 11638832 169346705 /nfs/dbraw/zinc/34/67/05/169346705.db2.gz RGPFWHQPUZGMEK-LURJTMIESA-N -1 0 187.195 -0.556 20 0 ABADRM O=C([O-])[C@@H]1CCON1 104715823 169347842 /nfs/dbraw/zinc/34/78/42/169347842.db2.gz DQJOCEQKMJIKLJ-VKHMYHEASA-N -1 0 117.104 -0.636 20 0 ABADRM O=C([O-])[C@@H]1CN(C(=O)C2CC2)CCO1 43700328 169348659 /nfs/dbraw/zinc/34/86/59/169348659.db2.gz DFCUTJWIYIMWBL-ZETCQYMHSA-N -1 0 199.206 -0.292 20 0 ABADRM O=C([O-])[C@@H]1C[C@@H]1CO 34448070 169348878 /nfs/dbraw/zinc/34/88/78/169348878.db2.gz QAKGVPAQOZSDOZ-QWWZWVQMSA-N -1 0 116.116 -0.301 20 0 ABADRM O=C([O-])[C@@H]1Cc2[nH]cnc2NC1=O 100133626 169350148 /nfs/dbraw/zinc/35/01/48/169350148.db2.gz DHDQADZMDJQQGY-GSVOUGTGSA-N -1 0 181.151 -0.395 20 0 ABADRM O=C([O-])[C@@H]1C[C@H]1C(=O)NC1CC1 37461297 169350210 /nfs/dbraw/zinc/35/02/10/169350210.db2.gz OJSNTPLDVBQZPD-PHDIDXHHSA-N -1 0 169.180 -0.014 20 0 ABADRM O=C([O-])[C@H](F)CO 38522513 169350675 /nfs/dbraw/zinc/35/06/75/169350675.db2.gz SVYXLQRWNWOHSJ-UWTATZPHSA-N -1 0 108.068 -0.599 20 0 ABADRM O=C([O-])[C@H](O)Cc1cn[nH]c1 76164069 169350886 /nfs/dbraw/zinc/35/08/86/169350886.db2.gz QRNCVKQZLDDFEY-RXMQYKEDSA-N -1 0 156.141 -0.602 20 0 ABADRM O=C([O-])[C@H](O)Cc1cncnc1 76164071 169351174 /nfs/dbraw/zinc/35/11/74/169351174.db2.gz QJCKMXJLZKTZCM-ZCFIWIBFSA-N -1 0 168.152 -0.535 20 0 ABADRM O=C([O-])[C@H]1CCCCN1C(=O)CO 11638831 169352162 /nfs/dbraw/zinc/35/21/62/169352162.db2.gz RGPFWHQPUZGMEK-ZCFIWIBFSA-N -1 0 187.195 -0.556 20 0 ABADRM O=C([O-])[C@H]1CN(C(=O)C2CC2)CCO1 43700329 169353797 /nfs/dbraw/zinc/35/37/97/169353797.db2.gz DFCUTJWIYIMWBL-SSDOTTSWSA-N -1 0 199.206 -0.292 20 0 ABADRM O=C([O-])[C@H]1CN1 5426311 169353911 /nfs/dbraw/zinc/35/39/11/169353911.db2.gz WBGBOXYJYPVLQJ-UWTATZPHSA-N -1 0 87.078 -0.957 20 0 ABADRM O=C([O-])[C@H]1C[C@@H]1C(=O)NC1CC1 37461296 169354120 /nfs/dbraw/zinc/35/41/20/169354120.db2.gz OJSNTPLDVBQZPD-WDSKDSINSA-N -1 0 169.180 -0.014 20 0 ABADRM O=C([O-])[C@H]1C[C@H]1CO 39147347 169354319 /nfs/dbraw/zinc/35/43/19/169354319.db2.gz QAKGVPAQOZSDOZ-IMJSIDKUSA-N -1 0 116.116 -0.301 20 0 ABADRM O=C([O-])[C@H]1C[C@H]1C(=O)NC1CC1 37461295 169354761 /nfs/dbraw/zinc/35/47/61/169354761.db2.gz OJSNTPLDVBQZPD-RITPCOANSA-N -1 0 169.180 -0.014 20 0 ABADRM O=C([O-])[C@H]1Cc2[nH]cnc2NC1=O 100133630 169354855 /nfs/dbraw/zinc/35/48/55/169354855.db2.gz DHDQADZMDJQQGY-VKHMYHEASA-N -1 0 181.151 -0.395 20 0 ABADRM O=C([O-])c1c[nH]c2c(=O)[nH]cnc12 1507199 169355316 /nfs/dbraw/zinc/35/53/16/169355316.db2.gz HCRPEPKPPKRFIH-UHFFFAOYSA-N -1 0 179.135 -0.051 20 0 ABADRM O=C([O-])c1cc2c(=O)[nH]cnn2c1 82397429 169356483 /nfs/dbraw/zinc/35/64/83/169356483.db2.gz OJLSUKAKEXVXIM-UHFFFAOYSA-N -1 0 179.135 -0.279 20 0 ABADRM O=C([O-])c1ccc(NCCCO)nn1 52861039 169358424 /nfs/dbraw/zinc/35/84/24/169358424.db2.gz SELRNZANUIWDLV-UHFFFAOYSA-N -1 0 197.194 -0.031 20 0 ABADRM O=C([O-])c1ccc(NCCO)nn1 52861022 169358451 /nfs/dbraw/zinc/35/84/51/169358451.db2.gz ZJTIDLKIVMETPE-UHFFFAOYSA-N -1 0 183.167 -0.421 20 0 ABADRM O=C([O-])c1ccc2c(c1)=NCCN=2 39134339 169358488 /nfs/dbraw/zinc/35/84/88/169358488.db2.gz XOVCTGIQLROJPA-UHFFFAOYSA-N -1 0 176.175 -0.362 20 0 ABADRM O=C([O-])c1cnncn1 82835837 169360174 /nfs/dbraw/zinc/36/01/74/169360174.db2.gz GERSIKCSWYDFSJ-UHFFFAOYSA-N -1 0 125.087 -0.430 20 0 ABADRM O=C([O-])c1cnn(CCCO)c1 20313085 169360474 /nfs/dbraw/zinc/36/04/74/169360474.db2.gz MAOHCPWBBFFQJB-UHFFFAOYSA-N -1 0 170.168 -0.036 20 0 ABADRM O=C1Cc2c(ncnc2C(=O)[O-])N1 96035806 169384187 /nfs/dbraw/zinc/38/41/87/169384187.db2.gz BTCJNMVOSXBQMC-UHFFFAOYSA-N -1 0 179.135 -0.331 20 0 ABADRM O=CN(O)CCC(=O)[O-] 66251914 169397650 /nfs/dbraw/zinc/39/76/50/169397650.db2.gz FKDJJDLQRUXMTK-UHFFFAOYSA-N -1 0 133.103 -0.691 20 0 ABADRM O=CN(O)CCCC(=O)[O-] 66259992 169398091 /nfs/dbraw/zinc/39/80/91/169398091.db2.gz WAGCDGWBFOVGPN-UHFFFAOYSA-N -1 0 147.130 -0.301 20 0 ABADRM O=CN[C@H](C(=O)[O-])C1CC1 23814409 169398358 /nfs/dbraw/zinc/39/83/58/169398358.db2.gz VNDWGYCOGSVDJB-YFKPBYRVSA-N -1 0 143.142 -0.404 20 0 ABADRM O=CN[C@@H](C(=O)[O-])C1CC1 23814414 169398974 /nfs/dbraw/zinc/39/89/74/169398974.db2.gz VNDWGYCOGSVDJB-RXMQYKEDSA-N -1 0 143.142 -0.404 20 0 ABADRM O=S(=O)(CC1CC1)c1nc[nH]n1 146217829 344040098 /nfs/dbraw/zinc/04/00/98/344040098.db2.gz POEYXOXUYIIDEP-UHFFFAOYSA-N -1 0 187.224 -0.012 20 0 ABADRM O=C([O-])CCC(=O)Nc1nn[nH]n1 5282298 171016712 /nfs/dbraw/zinc/01/67/12/171016712.db2.gz NRSRMOFARNAPGM-UHFFFAOYSA-N -1 0 185.143 -0.997 20 0 ABADRM O=C([O-])C(=O)NCCc1ccccn1 35320628 171019719 /nfs/dbraw/zinc/01/97/19/171019719.db2.gz NZUYIKZIVYHNKZ-UHFFFAOYSA-N -1 0 194.190 -0.175 20 0 ABADRM O=C([O-])C(=O)N1CCN(C2CC2)CC1 6855092 171021192 /nfs/dbraw/zinc/02/11/92/171021192.db2.gz WODSQPNACIHNQZ-UHFFFAOYSA-N -1 0 198.222 -0.622 20 0 ABADRM C/C=C/C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] 19505706 171034087 /nfs/dbraw/zinc/03/40/87/171034087.db2.gz BCJBCSCFMNQSJJ-WUCZRCLBSA-N -1 0 199.206 -0.391 20 0 ABADRM C/C=C/C(=O)N[C@H](C(=O)[O-])[C@@H](C)O 19427004 171034436 /nfs/dbraw/zinc/03/44/36/171034436.db2.gz LCJGEIHCZKHVPU-GAMOUIFMSA-N -1 0 187.195 -0.487 20 0 ABADRM O=C([O-])CNc1cnccn1 19422489 171034530 /nfs/dbraw/zinc/03/45/30/171034530.db2.gz BQKRYNNHWQSTJR-UHFFFAOYSA-N -1 0 153.141 -0.027 20 0 ABADRM O=C([O-])C(=O)NCCCn1ccnc1 20204694 171037498 /nfs/dbraw/zinc/03/74/98/171037498.db2.gz DKXMZGUNQOQZOW-UHFFFAOYSA-N -1 0 197.194 -0.526 20 0 ABADRM O=C([O-])C[S@@](=O)C[C@H]1CCCO1 38000320 171041874 /nfs/dbraw/zinc/04/18/74/171041874.db2.gz XVXCSVBABCRZIL-SREIQFSDSA-N -1 0 192.236 -0.001 20 0 ABADRM O=C([O-])C[S@@](=O)C[C@@H]1CCCO1 38000321 171041922 /nfs/dbraw/zinc/04/19/22/171041922.db2.gz XVXCSVBABCRZIL-PWCHPLFNSA-N -1 0 192.236 -0.001 20 0 ABADRM O=C([O-])C[S@](=O)C[C@H]1CCCO1 38000318 171042061 /nfs/dbraw/zinc/04/20/61/171042061.db2.gz XVXCSVBABCRZIL-INWYIAFRSA-N -1 0 192.236 -0.001 20 0 ABADRM O=C([O-])C[S@](=O)C[C@@H]1CCCO1 38000319 171042101 /nfs/dbraw/zinc/04/21/01/171042101.db2.gz XVXCSVBABCRZIL-QTTZVWFDSA-N -1 0 192.236 -0.001 20 0 ABADRM Nc1nc(C(F)(F)F)[n-]c(=O)c1N 201709246 171043126 /nfs/dbraw/zinc/04/31/26/171043126.db2.gz LNUHZHNLRKJVIW-UHFFFAOYSA-N -1 0 194.116 -0.047 20 0 ABADRM O=C([O-])Cc1ccc(=O)[nH]n1 26441241 171045083 /nfs/dbraw/zinc/04/50/83/171045083.db2.gz HYSSQLMEXIDLQT-UHFFFAOYSA-N -1 0 154.125 -0.603 20 0 ABADRM O=C([O-])n1cnc2c(=O)[nH]c(=O)[nH]c21 33606173 171051741 /nfs/dbraw/zinc/05/17/41/171051741.db2.gz WKBPMGCUQROFFD-UHFFFAOYSA-N -1 0 196.122 -0.649 20 0 ABADRM CCOC(=O)C[C@@H](O)C(=O)[O-] 34278605 171053856 /nfs/dbraw/zinc/05/38/56/171053856.db2.gz FFOKDOPEBQXHEH-SCSAIBSYSA-N -1 0 162.141 -0.615 20 0 in-vitro ABADRM O=C([O-])C(=O)N1CCC(O)CC1 35320653 171059064 /nfs/dbraw/zinc/05/90/64/171059064.db2.gz YQDZRNHAKUMIRL-UHFFFAOYSA-N -1 0 173.168 -0.946 20 0 ABADRM CC(C)N(C)C(=O)C(=O)[O-] 35320565 171059355 /nfs/dbraw/zinc/05/93/55/171059355.db2.gz XSFCEQXSBXCBCL-UHFFFAOYSA-N -1 0 145.158 -0.062 20 0 ABADRM O=C([O-])C(=O)N1CCC(CO)CC1 35320683 171059357 /nfs/dbraw/zinc/05/93/57/171059357.db2.gz KIFQLVVLKPMOPG-UHFFFAOYSA-N -1 0 187.195 -0.698 20 0 ABADRM O=C([O-])C(=O)N1CCC[C@@H](CO)C1 36228087 171059637 /nfs/dbraw/zinc/05/96/37/171059637.db2.gz JLTLBGHEXQDQHR-ZCFIWIBFSA-N -1 0 187.195 -0.698 20 0 ABADRM O=C([O-])C(=O)Nc1cn[nH]c1 35764352 171060188 /nfs/dbraw/zinc/06/01/88/171060188.db2.gz HHIAMPNYSBGPKP-UHFFFAOYSA-N -1 0 155.113 -0.567 20 0 ABADRM O=C([O-])C(=O)N1CCC[C@H](CO)C1 36228086 171060219 /nfs/dbraw/zinc/06/02/19/171060219.db2.gz JLTLBGHEXQDQHR-LURJTMIESA-N -1 0 187.195 -0.698 20 0 ABADRM NC(=O)c1cc(F)c(=O)[nH]c1[O-] 38485485 171069357 /nfs/dbraw/zinc/06/93/57/171069357.db2.gz AKRHQLMLNZKYRK-UHFFFAOYSA-N -1 0 172.115 -0.682 20 0 ABADRM O=C([O-])C(=O)N1CCC[C@H]1CO 42435241 171085699 /nfs/dbraw/zinc/08/56/99/171085699.db2.gz DVYINOOBJMJORQ-YFKPBYRVSA-N -1 0 173.168 -0.946 20 0 ABADRM O=C([O-])C(=O)N1CCC[C@@H]1CO 42435240 171085867 /nfs/dbraw/zinc/08/58/67/171085867.db2.gz DVYINOOBJMJORQ-RXMQYKEDSA-N -1 0 173.168 -0.946 20 0 ABADRM O=C([O-])C(=O)NCc1cn[nH]c1 42357789 171086027 /nfs/dbraw/zinc/08/60/27/171086027.db2.gz AAFKQEKKFZKCGV-UHFFFAOYSA-N -1 0 169.140 -0.890 20 0 ABADRM O=C([O-])C(=O)NC[C@H]1CCCCO1 42826851 171086268 /nfs/dbraw/zinc/08/62/68/171086268.db2.gz XQIIBAKYGNWTCZ-ZCFIWIBFSA-N -1 0 187.195 -0.244 20 0 ABADRM O=C([O-])C(=O)NC[C@@H]1CCCCO1 42826848 171086706 /nfs/dbraw/zinc/08/67/06/171086706.db2.gz XQIIBAKYGNWTCZ-LURJTMIESA-N -1 0 187.195 -0.244 20 0 ABADRM O=C([O-])C(=O)N1CCO[C@@H]2CCC[C@@H]21 43428954 171088416 /nfs/dbraw/zinc/08/84/16/171088416.db2.gz UDZXGDVWZIQTAV-NKWVEPMBSA-N -1 0 199.206 -0.149 20 0 ABADRM C/C=C/C(=O)N1CCO[C@@H](C(=O)[O-])C1 43700629 171088674 /nfs/dbraw/zinc/08/86/74/171088674.db2.gz YEYFWHFBWKKIMM-TYWZFMJISA-N -1 0 199.206 -0.126 20 0 ABADRM C/C=C/C(=O)N1CCO[C@H](C(=O)[O-])C1 43700628 171088727 /nfs/dbraw/zinc/08/87/27/171088727.db2.gz YEYFWHFBWKKIMM-AIYRYJHASA-N -1 0 199.206 -0.126 20 0 ABADRM Cn1nccc1NC(=O)C(=O)[O-] 44593940 171091048 /nfs/dbraw/zinc/09/10/48/171091048.db2.gz YVJXEHOMZBWHFK-UHFFFAOYSA-N -1 0 169.140 -0.557 20 0 ABADRM O=C([O-])C(=O)NC[C@@H]1CCCOC1 44976795 171091243 /nfs/dbraw/zinc/09/12/43/171091243.db2.gz MFVXMNGZZAMSNE-LURJTMIESA-N -1 0 187.195 -0.386 20 0 ABADRM Cn1nccc1NC(=O)NCC(=O)[O-] 44593950 171091726 /nfs/dbraw/zinc/09/17/26/171091726.db2.gz ZEIVRWSRDAETEF-UHFFFAOYSA-N -1 0 198.182 -0.374 20 0 ABADRM O=C([O-])C(=O)NC[C@H]1CCCOC1 44976792 171091737 /nfs/dbraw/zinc/09/17/37/171091737.db2.gz MFVXMNGZZAMSNE-ZCFIWIBFSA-N -1 0 187.195 -0.386 20 0 ABADRM CC1(C)C[C@@H]1NC(=O)C(=O)[O-] 45140701 171092455 /nfs/dbraw/zinc/09/24/55/171092455.db2.gz MWGZNNGGGPPRIK-BYPYZUCNSA-N -1 0 157.169 -0.014 20 0 ABADRM O=C([O-])C(=O)NCc1nccs1 49540327 171094690 /nfs/dbraw/zinc/09/46/90/171094690.db2.gz JLLOTLZZTICITE-UHFFFAOYSA-N -1 0 186.192 -0.156 20 0 ABADRM O=C([O-])C1(C(=O)N2CCOCC2)CC1 50289595 171096065 /nfs/dbraw/zinc/09/60/65/171096065.db2.gz WYRGVISGOUNKDR-UHFFFAOYSA-N -1 0 199.206 -0.290 20 0 ABADRM O=C([O-])CC(=O)NC1CCOCC1 50916567 171096534 /nfs/dbraw/zinc/09/65/34/171096534.db2.gz JRXRVGIDSGUYBK-UHFFFAOYSA-N -1 0 187.195 -0.244 20 0 ABADRM O=C([O-])CC(=O)N1CCC(O)CC1 50913839 171096745 /nfs/dbraw/zinc/09/67/45/171096745.db2.gz AOYHZRNQTFOZQW-UHFFFAOYSA-N -1 0 187.195 -0.556 20 0 ABADRM O=C([O-])CC(=O)Nc1cc[nH]n1 50919397 171097028 /nfs/dbraw/zinc/09/70/28/171097028.db2.gz VDVFQYCOWLFQGP-UHFFFAOYSA-N -1 0 169.140 -0.177 20 0 ABADRM O=C([O-])CC(=O)N1CCC[C@H](O)C1 50916535 171097066 /nfs/dbraw/zinc/09/70/66/171097066.db2.gz MUBUXCZHCXDLIX-LURJTMIESA-N -1 0 187.195 -0.556 20 0 ABADRM O=C([O-])C(=O)N[C@@H]1CCCC[C@H]1O 52012626 171097573 /nfs/dbraw/zinc/09/75/73/171097573.db2.gz FHEBRTXSRPHYGH-PHDIDXHHSA-N -1 0 187.195 -0.509 20 0 ABADRM O=C([O-])C(=O)N[C@H]1CCCC[C@H]1O 52012630 171097807 /nfs/dbraw/zinc/09/78/07/171097807.db2.gz FHEBRTXSRPHYGH-NTSWFWBYSA-N -1 0 187.195 -0.509 20 0 ABADRM O=C([O-])C(=O)N[C@H]1CCCC[C@@H]1O 52012628 171097881 /nfs/dbraw/zinc/09/78/81/171097881.db2.gz FHEBRTXSRPHYGH-WDSKDSINSA-N -1 0 187.195 -0.509 20 0 ABADRM O=C([O-])C(=O)N[C@@H]1CCCC[C@@H]1O 52012624 171097968 /nfs/dbraw/zinc/09/79/68/171097968.db2.gz FHEBRTXSRPHYGH-RITPCOANSA-N -1 0 187.195 -0.509 20 0 ABADRM O=C([O-])C(=O)NC1CCC1 52213848 171098154 /nfs/dbraw/zinc/09/81/54/171098154.db2.gz XJSCEIXKPOORNR-UHFFFAOYSA-N -1 0 143.142 -0.260 20 0 ABADRM NC(=O)c1nccnc1NCC(=O)[O-] 54398820 171099347 /nfs/dbraw/zinc/09/93/47/171099347.db2.gz GAAYZXZUVJSQCF-UHFFFAOYSA-N -1 0 196.166 -0.928 20 0 ABADRM O=C([O-])c1nccnc1NCCO 54527586 171099354 /nfs/dbraw/zinc/09/93/54/171099354.db2.gz RIJVGROZDCVZHC-UHFFFAOYSA-N -1 0 183.167 -0.421 20 0 ABADRM O=C([O-])C(=O)NC[C@@H]1CCOC1 61148315 171102302 /nfs/dbraw/zinc/10/23/02/171102302.db2.gz YJELSTYFTJWMJV-YFKPBYRVSA-N -1 0 173.168 -0.776 20 0 ABADRM O=C([O-])C(=O)NC[C@H]1CCOC1 61148316 171102311 /nfs/dbraw/zinc/10/23/11/171102311.db2.gz YJELSTYFTJWMJV-RXMQYKEDSA-N -1 0 173.168 -0.776 20 0 ABADRM O=C([O-])CC(=O)N1CCCOCC1 61939848 171102663 /nfs/dbraw/zinc/10/26/63/171102663.db2.gz XGSCBEXUIJNGSY-UHFFFAOYSA-N -1 0 187.195 -0.290 20 0 ABADRM O=C([O-])C(=O)N1CCCOCC1 61938229 171103203 /nfs/dbraw/zinc/10/32/03/171103203.db2.gz BQCIQEIASIGTMX-UHFFFAOYSA-N -1 0 173.168 -0.680 20 0 ABADRM COCC(=O)N(C)CCCC(=O)[O-] 40418519 171104050 /nfs/dbraw/zinc/10/40/50/171104050.db2.gz ZKFVDAICEKGMKB-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM Cn1nccc1C[C@H](O)C(=O)[O-] 76164623 171116460 /nfs/dbraw/zinc/11/64/60/171116460.db2.gz SHFYKRKDUOYFCM-LURJTMIESA-N -1 0 170.168 -0.592 20 0 ABADRM Cn1nccc1C[C@@H](O)C(=O)[O-] 76164624 171116470 /nfs/dbraw/zinc/11/64/70/171116470.db2.gz SHFYKRKDUOYFCM-ZCFIWIBFSA-N -1 0 170.168 -0.592 20 0 ABADRM O=C([O-])CC(=O)NCC(F)F 95347778 171135919 /nfs/dbraw/zinc/13/59/19/171135919.db2.gz GVBOVDLZAFVZPG-UHFFFAOYSA-N -1 0 167.111 -0.158 20 0 ABADRM NC(=O)c1ccnc(C(=O)[O-])c1 95348032 171136031 /nfs/dbraw/zinc/13/60/31/171136031.db2.gz LYURAHWBLCUAND-UHFFFAOYSA-N -1 0 166.136 -0.121 20 0 in-vitro ABADRM NC(=O)c1cc(Cl)n[nH]c1=O 95093372 171136050 /nfs/dbraw/zinc/13/60/50/171136050.db2.gz WSHKRAZIHUZWQL-UHFFFAOYSA-N -1 0 173.559 -0.066 20 0 ABADRM O=C([O-])c1nnn2c1C(=O)NCCC2 96300677 171141430 /nfs/dbraw/zinc/14/14/30/171141430.db2.gz YFXYFNMCCYZQKF-UHFFFAOYSA-N -1 0 196.166 -0.890 20 0 ABADRM COCC(=O)N(CC(=O)[O-])C1CC1 42288609 171147575 /nfs/dbraw/zinc/14/75/75/171147575.db2.gz IWTLNCSCVASYNN-UHFFFAOYSA-N -1 0 187.195 -0.292 20 0 ABADRM COCC(=O)N(C)C[C@H](C)C(=O)[O-] 42694510 171148665 /nfs/dbraw/zinc/14/86/65/171148665.db2.gz HUFKDYZJDINCGB-LURJTMIESA-N -1 0 189.211 -0.188 20 0 ABADRM O=C([O-])C(=O)NCCc1ccncc1 48262998 171153283 /nfs/dbraw/zinc/15/32/83/171153283.db2.gz SMQJBBAKEYKPBR-UHFFFAOYSA-N -1 0 194.190 -0.175 20 0 ABADRM O=C([O-])CC(=O)N1CCC[C@@H]1CO 50919282 171156474 /nfs/dbraw/zinc/15/64/74/171156474.db2.gz ZJVXCPWJEYBSFP-ZCFIWIBFSA-N -1 0 187.195 -0.556 20 0 ABADRM O=C([O-])CC(=O)N1CCC[C@H]1CO 50919284 171156810 /nfs/dbraw/zinc/15/68/10/171156810.db2.gz ZJVXCPWJEYBSFP-LURJTMIESA-N -1 0 187.195 -0.556 20 0 ABADRM O=C([O-])c1ncc2c(n1)C[NH2+]C2 306662757 171158875 /nfs/dbraw/zinc/15/88/75/171158875.db2.gz UOEYCOVSXSVWIS-UHFFFAOYSA-N -1 0 165.152 -0.222 20 0 ABADRM C/C=C/C(=O)N[C@@H](CO)C(=O)[O-] 19477262 171168292 /nfs/dbraw/zinc/16/82/92/171168292.db2.gz UCAPDHRKXZGMIE-HRJJCQLASA-N -1 0 173.168 -0.876 20 0 ABADRM COCC(=O)N(C)[C@@H](C)C(=O)[O-] 54050920 171168992 /nfs/dbraw/zinc/16/89/92/171168992.db2.gz QGIHSKLXQKIAKF-YFKPBYRVSA-N -1 0 175.184 -0.436 20 0 ABADRM O=C([O-])CC(=O)NC[C@H]1CCCO1 20204941 171169004 /nfs/dbraw/zinc/16/90/04/171169004.db2.gz VTCWRBIXQJBDJN-ZCFIWIBFSA-N -1 0 187.195 -0.244 20 0 ABADRM COCC(=O)N(C)[C@H](C)C(=O)[O-] 54050921 171169118 /nfs/dbraw/zinc/16/91/18/171169118.db2.gz QGIHSKLXQKIAKF-RXMQYKEDSA-N -1 0 175.184 -0.436 20 0 ABADRM O=C([O-])c1nnc2n1CCOC2 82401653 171170989 /nfs/dbraw/zinc/17/09/89/171170989.db2.gz DXLOMAOPLDRRMR-UHFFFAOYSA-N -1 0 169.140 -0.494 20 0 ABADRM O=C([O-])CC1(O)CSC1 82840096 171175452 /nfs/dbraw/zinc/17/54/52/171175452.db2.gz FHJVLSKOACABIU-UHFFFAOYSA-N -1 0 148.183 -0.061 20 0 ABADRM CC(C)=CC(=O)N[C@H](CO)C(=O)[O-] 20587486 171180279 /nfs/dbraw/zinc/18/02/79/171180279.db2.gz VTOCPDKXALUTTQ-ZCFIWIBFSA-N -1 0 187.195 -0.486 20 0 ABADRM CC(C)=CC(=O)N[C@@H](CO)C(=O)[O-] 20587484 171180620 /nfs/dbraw/zinc/18/06/20/171180620.db2.gz VTOCPDKXALUTTQ-LURJTMIESA-N -1 0 187.195 -0.486 20 0 ABADRM COCC(=O)N(C)C(C)(C)C(=O)[O-] 61149978 171184945 /nfs/dbraw/zinc/18/49/45/171184945.db2.gz RYARCLAFOSPUAT-UHFFFAOYSA-N -1 0 189.211 -0.046 20 0 ABADRM O=C([O-])CCC(=O)N1CC[C@@H](O)C1 61709447 171185419 /nfs/dbraw/zinc/18/54/19/171185419.db2.gz FTGGKHDLSCJYDQ-ZCFIWIBFSA-N -1 0 187.195 -0.556 20 0 ABADRM O=C([O-])CCC(=O)N1CC[C@H](O)C1 61709448 171185434 /nfs/dbraw/zinc/18/54/34/171185434.db2.gz FTGGKHDLSCJYDQ-LURJTMIESA-N -1 0 187.195 -0.556 20 0 ABADRM O=c1c(O)n[n-]c2c1CCC2 238625643 171186693 /nfs/dbraw/zinc/18/66/93/171186693.db2.gz RSJKYGKPDVTTGW-UHFFFAOYSA-N -1 0 152.153 -0.448 20 0 ABADRM O=C([O-])C(=O)N[C@@H]1C[C@H]1C1CC1 306350024 171191323 /nfs/dbraw/zinc/19/13/23/171191323.db2.gz VLBCWRSCVSPFSK-NTSWFWBYSA-N -1 0 169.180 -0.014 20 0 ABADRM O=C([O-])C(=O)NCC1CCC1 35320537 171216995 /nfs/dbraw/zinc/21/69/95/171216995.db2.gz KAODWPWFIYMJRQ-UHFFFAOYSA-N -1 0 157.169 -0.013 20 0 ABADRM C[C@@H]1OCC[C@H]1NC(=O)C(=O)[O-] 156210943 344081909 /nfs/dbraw/zinc/08/19/09/344081909.db2.gz LPXAZYHFYHSSDB-CRCLSJGQSA-N -1 0 173.168 -0.635 20 0 ABADRM C[C@H]1C[C@@]1(C(=O)[O-])S(C)(=O)=O 160923867 344180789 /nfs/dbraw/zinc/18/07/89/344180789.db2.gz LZYGHVVOQYPKJF-UJURSFKZSA-N -1 0 178.209 -0.106 20 0 ABADRM C[C@@H](CNc1cc(=O)[nH]cn1)C(=O)[O-] 165621767 344267103 /nfs/dbraw/zinc/26/71/03/344267103.db2.gz WSHWUOJCVWFKKW-YFKPBYRVSA-N -1 0 197.194 -0.098 20 0 ABADRM C[C@H](Nc1cc(=O)[nH]cn1)C(=O)[O-] 165607409 344267112 /nfs/dbraw/zinc/26/71/12/344267112.db2.gz KCYJUCPFUQQQAY-BYPYZUCNSA-N -1 0 183.167 -0.345 20 0 ABADRM O=C(Nc1nnn[n-]1)c1cn[nH]c1 201302636 344364736 /nfs/dbraw/zinc/36/47/36/344364736.db2.gz OXDKUDASZYDHFA-UHFFFAOYSA-N -1 0 179.143 -0.825 20 0 ABADRM C[C@H](C(N)=O)n1cc(N)c(C(=O)[O-])n1 229716349 344612506 /nfs/dbraw/zinc/61/25/06/344612506.db2.gz AOQCSAOUAVIJHO-GSVOUGTGSA-N -1 0 198.182 -0.790 20 0 ABADRM O=C([N-]N1CCOCC1)C(F)F 236137415 344775301 /nfs/dbraw/zinc/77/53/01/344775301.db2.gz JLELDKNHYSNXDJ-UHFFFAOYSA-N -1 0 180.154 -0.385 20 0 ABADRM O=C([O-])C(=O)N[C@H]1CC[C@H](O)CC1 252827131 344915475 /nfs/dbraw/zinc/91/54/75/344915475.db2.gz HSEDQGWMPMOQBU-IZLXSQMJSA-N -1 0 187.195 -0.509 20 0 ABADRM C[C@@H]1COCC[C@@H]1NC(=O)C(=O)[O-] 300825575 345002946 /nfs/dbraw/zinc/00/29/46/345002946.db2.gz BVJWZUBZFASMDK-RITPCOANSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@@H]1COCC[C@H]1NC(=O)C(=O)[O-] 300825573 345002963 /nfs/dbraw/zinc/00/29/63/345002963.db2.gz BVJWZUBZFASMDK-PHDIDXHHSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@H]1COCC[C@@H]1NC(=O)C(=O)[O-] 300825577 345002986 /nfs/dbraw/zinc/00/29/86/345002986.db2.gz BVJWZUBZFASMDK-WDSKDSINSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@H]1COCC[C@H]1NC(=O)C(=O)[O-] 300825571 345003023 /nfs/dbraw/zinc/00/30/23/345003023.db2.gz BVJWZUBZFASMDK-NTSWFWBYSA-N -1 0 187.195 -0.388 20 0 ABADRM CCO[N-]C(=O)[C@H]1NC(=O)O[C@@H]1C 306254897 345146541 /nfs/dbraw/zinc/14/65/41/345146541.db2.gz WSIDCBVJQCPORO-UHNVWZDZSA-N -1 0 188.183 -0.449 20 0 ABADRM O=C([O-])C(=O)N1CCO[C@@H]2C[C@@H]21 306455132 345314935 /nfs/dbraw/zinc/31/49/35/345314935.db2.gz QBEUSCGQQASOJU-CRCLSJGQSA-N -1 0 171.152 -0.929 20 0 ABADRM C[C@H]1C[C@H]1C(=O)[N-]S(C)(=O)=O 306553444 345428971 /nfs/dbraw/zinc/42/89/71/345428971.db2.gz GOWCEHJDQUFRJQ-CRCLSJGQSA-N -1 0 177.225 -0.282 20 0 ABADRM O=C([O-])c1ccc(N2CC(O)C2)nn1 306667969 345531006 /nfs/dbraw/zinc/53/10/06/345531006.db2.gz FFOMJWRXUAIFFK-UHFFFAOYSA-N -1 0 195.178 -0.644 20 0 ABADRM C[C@H]1[C@H](O)CCCN1C(=O)C(=O)[O-] 306998459 345742230 /nfs/dbraw/zinc/74/22/30/345742230.db2.gz BSJYZBDIMPJUJZ-NTSWFWBYSA-N -1 0 187.195 -0.557 20 0 ABADRM C[C@@H]1C[C@@H](O)CN(C(=O)C(=O)[O-])C1 307088746 345803653 /nfs/dbraw/zinc/80/36/53/345803653.db2.gz NDYZTKPQGUXKNR-PHDIDXHHSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@@H]1OCCN(C(=O)C(=O)[O-])[C@H]1C 307227400 345904803 /nfs/dbraw/zinc/90/48/03/345904803.db2.gz WOYRWIFHXIUNQP-WDSKDSINSA-N -1 0 187.195 -0.293 20 0 ABADRM Cc1cc(CNC(=O)C(=O)[O-])n(C)n1 307676120 346177193 /nfs/dbraw/zinc/17/71/93/346177193.db2.gz GSBITUPWDIANPT-UHFFFAOYSA-N -1 0 197.194 -0.571 20 0 ABADRM O=C([O-])C(=O)N1CCC[C@H](O)CC1 307738669 346212035 /nfs/dbraw/zinc/21/20/35/346212035.db2.gz XHORAVPALJXGJP-LURJTMIESA-N -1 0 187.195 -0.556 20 0 ABADRM COC(=O)CN(C)[C@@H](C)C(=O)[O-] 308171361 346266203 /nfs/dbraw/zinc/26/62/03/346266203.db2.gz WWTGOQIBDCCOSL-YFKPBYRVSA-N -1 0 175.184 -0.436 20 0 ABADRM CCOC(=O)[C@@H](C)N(C)CC(=O)[O-] 379405683 346519220 /nfs/dbraw/zinc/51/92/20/346519220.db2.gz UREYYEJLZWDMNO-ZCFIWIBFSA-N -1 0 189.211 -0.046 20 0 ABADRM Cn1cccc1C(=O)Nc1nnn[n-]1 605381081 346969958 /nfs/dbraw/zinc/96/99/58/346969958.db2.gz YHDVSXGFXFCNQQ-UHFFFAOYSA-N -1 0 192.182 -0.210 20 0 ABADRM CCn1[n-]c(C)c(NC(C)=O)c1=O 634584447 347415645 /nfs/dbraw/zinc/41/56/45/347415645.db2.gz BZFBXKPWAYSJBO-ZETCQYMHSA-N -1 0 183.211 -0.271 20 0 ABADRM COCCc1cc(=O)n(CCO)[n-]1 634585140 347416763 /nfs/dbraw/zinc/41/67/63/347416763.db2.gz XXOCUKBOFDRAAD-UHFFFAOYSA-N -1 0 186.211 -0.397 20 0 ABADRM COC(=O)[C@@H]1CC[C@@H](C(=O)[O-])O1 14723492 219805249 /nfs/dbraw/zinc/80/52/49/219805249.db2.gz SHSCEGGPAKMDDE-WHFBIAKZSA-N -1 0 174.152 -0.208 20 0 ABADRM COC(=O)[C@H]1CCO[C@@H]1C(=O)[O-] 238327105 351820444 /nfs/dbraw/zinc/82/04/44/351820444.db2.gz XHOKTQRTPCFXJW-WHFBIAKZSA-N -1 0 174.152 -0.351 20 0 ABADRM C[C@H](CO)Nc1ccc(C(=O)[O-])nn1 63221156 409406610 /nfs/dbraw/zinc/40/66/10/409406610.db2.gz TXTCBUZSLMRLHJ-RXMQYKEDSA-N -1 0 197.194 -0.033 20 0 ABADRM CN(C)C(=O)[C@@H]1CC[C@@H](C(=O)[O-])O1 222412161 325629061 /nfs/dbraw/zinc/62/90/61/325629061.db2.gz NDYTZOXGVKESQK-WDSKDSINSA-N -1 0 187.195 -0.293 20 0 ABADRM COC(=O)[C@@H]1CCO[C@@H]1C(=O)[O-] 238336019 325631872 /nfs/dbraw/zinc/63/18/72/325631872.db2.gz XHOKTQRTPCFXJW-UHNVWZDZSA-N -1 0 174.152 -0.351 20 0 ABADRM O=C([O-])C[C@@H]1CC[NH2+][C@H](C(=O)[O-])C1 306647955 325639363 /nfs/dbraw/zinc/63/93/63/325639363.db2.gz PUJYQOQMJPDXSY-RITPCOANSA-N -1 0 187.195 -0.086 20 0 ABADRM Cn1[n-]nnc1=NCC12CC(CO1)C2 528184611 325656348 /nfs/dbraw/zinc/65/63/48/325656348.db2.gz NHGFWBDTHZLDSR-UHFFFAOYSA-N -1 0 195.226 -0.777 20 0 ABADRM COC(C)(C)[C@@H](ON)C(=O)[O-] 536958898 325673058 /nfs/dbraw/zinc/67/30/58/325673058.db2.gz HZVFAVVDDCHCSP-BYPYZUCNSA-N -1 0 163.173 -0.245 20 0 ABADRM COC(C)(C)[C@H](ON)C(=O)[O-] 536958909 325673062 /nfs/dbraw/zinc/67/30/62/325673062.db2.gz HZVFAVVDDCHCSP-SCSAIBSYSA-N -1 0 163.173 -0.245 20 0 ABADRM NC(=O)c1cccc(CC(=O)[O-])n1 536959898 325673432 /nfs/dbraw/zinc/67/34/32/325673432.db2.gz WUJLNWVKJSVREK-UHFFFAOYSA-N -1 0 180.163 -0.192 20 0 ABADRM COC[C@](C)(ON)C(=O)[O-] 536960019 325673773 /nfs/dbraw/zinc/67/37/73/325673773.db2.gz MPVIZADEGCCNGF-YFKPBYRVSA-N -1 0 149.146 -0.634 20 0 ABADRM C[C@H](O)[C@@H](F)C(=O)[O-] 2000449 342965900 /nfs/dbraw/zinc/96/59/00/342965900.db2.gz VGDFCROXTMRNIZ-STHAYSLISA-N -1 0 122.095 -0.210 20 0 ABADRM C[C@H](O)[C@H](F)C(=O)[O-] 2000447 342966002 /nfs/dbraw/zinc/96/60/02/342966002.db2.gz VGDFCROXTMRNIZ-HRFVKAFMSA-N -1 0 122.095 -0.210 20 0 ABADRM CC[C@H](C(=O)[O-])n1cnc(N)n1 2537442 342975016 /nfs/dbraw/zinc/97/50/16/342975016.db2.gz RPHMSQBMGJSQQV-SCSAIBSYSA-N -1 0 170.172 -0.104 20 0 ABADRM C[C@H](C(=O)[O-])n1cnc(N)n1 2537441 342975187 /nfs/dbraw/zinc/97/51/87/342975187.db2.gz ZVTUFTPJDOHACL-GSVOUGTGSA-N -1 0 156.145 -0.494 20 0 ABADRM CC[C@H](NS(C)(=O)=O)C(=O)[O-] 11889515 343026682 /nfs/dbraw/zinc/02/66/82/343026682.db2.gz UJNHMEKMDXXDLO-BYPYZUCNSA-N -1 0 181.213 -0.601 20 0 ABADRM CC(C)(C(=O)[O-])[C@@H]([NH3+])C(=O)[O-] 6762073 343016468 /nfs/dbraw/zinc/01/64/68/343016468.db2.gz NWZACHOBRMGGPL-VKHMYHEASA-N -1 0 161.157 -0.491 20 0 ABADRM CC(C)(C(=O)[O-])[C@H]([NH3+])C(=O)[O-] 6762070 343016522 /nfs/dbraw/zinc/01/65/22/343016522.db2.gz NWZACHOBRMGGPL-GSVOUGTGSA-N -1 0 161.157 -0.491 20 0 in-vitro ABADRM C[C@H](NC(=O)[C@@H]1CCCO1)C(=O)[O-] 11888783 343026000 /nfs/dbraw/zinc/02/60/00/343026000.db2.gz GGRMWEILMDKVLH-WDSKDSINSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@H](NC(=O)[C@H]1CCCO1)C(=O)[O-] 11888790 343026074 /nfs/dbraw/zinc/02/60/74/343026074.db2.gz GGRMWEILMDKVLH-NTSWFWBYSA-N -1 0 187.195 -0.245 20 0 ABADRM CC[C@@H](NS(=O)(=O)CC)C(=O)[O-] 11889518 343026458 /nfs/dbraw/zinc/02/64/58/343026458.db2.gz YLAJPHFZWAPLHE-RXMQYKEDSA-N -1 0 195.240 -0.211 20 0 ABADRM O=C([O-])C[C@H]1CC[NH2+][C@@H](C(=O)[O-])C1 13586667 343036892 /nfs/dbraw/zinc/03/68/92/343036892.db2.gz PUJYQOQMJPDXSY-NTSWFWBYSA-N -1 0 187.195 -0.086 20 0 ABADRM COC(=O)[C@H]1CC[C@@H](C(=O)[O-])O1 14723494 343040060 /nfs/dbraw/zinc/04/00/60/343040060.db2.gz SHSCEGGPAKMDDE-CRCLSJGQSA-N -1 0 174.152 -0.208 20 0 ABADRM COC(=O)[C@H]1CC[C@H](C(=O)[O-])O1 14723498 343040262 /nfs/dbraw/zinc/04/02/62/343040262.db2.gz SHSCEGGPAKMDDE-RFZPGFLSSA-N -1 0 174.152 -0.208 20 0 ABADRM CNC(=O)CSCC(=O)[O-] 19404752 343054598 /nfs/dbraw/zinc/05/45/98/343054598.db2.gz QVRMQHYQWZSGBN-UHFFFAOYSA-N -1 0 163.198 -0.450 20 0 ABADRM C[S@@](=O)c1ncc([O-])cn1 19865902 343062697 /nfs/dbraw/zinc/06/26/97/343062697.db2.gz AIHLLRYJQNCULW-JTQLQIEISA-N -1 0 158.182 -0.080 20 0 ABADRM C[S@](=O)c1ncc([O-])cn1 19865905 343062707 /nfs/dbraw/zinc/06/27/07/343062707.db2.gz AIHLLRYJQNCULW-SNVBAGLBSA-N -1 0 158.182 -0.080 20 0 ABADRM Cc1cc(C(=O)NCC(=O)[O-])no1 20249999 343069939 /nfs/dbraw/zinc/06/99/39/343069939.db2.gz JVBZJYOFTKVVSO-UHFFFAOYSA-N -1 0 184.151 -0.203 20 0 ABADRM CCOCC(=O)N(C)CC(=O)[O-] 20250419 343069990 /nfs/dbraw/zinc/06/99/90/343069990.db2.gz CNCOGNGNLODJGS-UHFFFAOYSA-N -1 0 175.184 -0.434 20 0 ABADRM Cc1cc(C(=O)NCC(=O)[O-])on1 20250007 343070088 /nfs/dbraw/zinc/07/00/88/343070088.db2.gz CATVGYXZPHNIPI-UHFFFAOYSA-N -1 0 184.151 -0.203 20 0 ABADRM C[C@H](C(=O)NCC(=O)[O-])n1cccn1 20258577 343070449 /nfs/dbraw/zinc/07/04/49/343070449.db2.gz VUODTDXVVKWGAB-ZCFIWIBFSA-N -1 0 197.194 -0.355 20 0 ABADRM CN(CC(=O)[O-])C(=O)[C@H]1CCCO1 21968410 343076688 /nfs/dbraw/zinc/07/66/88/343076688.db2.gz CWYADIGIOHCKHX-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM C[C@H]1O[C@H]1C(=O)[O-] 28530172 343091932 /nfs/dbraw/zinc/09/19/32/343091932.db2.gz SEDGGCMDYFKAQN-PWNYCUMCSA-N -1 0 102.089 -0.142 20 0 ABADRM CN(CCCC(=O)[O-])S(C)(=O)=O 32009206 343096770 /nfs/dbraw/zinc/09/67/70/343096770.db2.gz LZEMUDOBCFYZOS-UHFFFAOYSA-N -1 0 195.240 -0.257 20 0 ABADRM CCn1[n-]cc(N)c1=O 34751523 343124909 /nfs/dbraw/zinc/12/49/09/343124909.db2.gz CWFAXXKVJJHNIN-UHFFFAOYSA-N -1 0 127.147 -0.222 20 0 ABADRM CC[C@H](C(=O)[O-])N1CCNC(=O)C1 35055758 343127464 /nfs/dbraw/zinc/12/74/64/343127464.db2.gz PYMSIDQJZNTMDG-ZCFIWIBFSA-N -1 0 186.211 -0.719 20 0 ABADRM Cc1cc(NC(=O)C(=O)[O-])n(C)n1 35320652 343131678 /nfs/dbraw/zinc/13/16/78/343131678.db2.gz VTYXLEFZROYKIX-UHFFFAOYSA-N -1 0 183.167 -0.248 20 0 ABADRM C[C@H]1CN(C(=O)C(=O)[O-])CCO1 35320562 343131889 /nfs/dbraw/zinc/13/18/89/343131889.db2.gz UZMIZFYMVFNDCR-YFKPBYRVSA-N -1 0 173.168 -0.682 20 0 ABADRM CNC(=O)CN1CCC[C@H]1C(=O)[O-] 35301173 343131907 /nfs/dbraw/zinc/13/19/07/343131907.db2.gz BJSPEKCWYOSHPJ-LURJTMIESA-N -1 0 186.211 -0.719 20 0 ABADRM C[C@H]1COCCN1C(=O)C(=O)[O-] 35778409 343139282 /nfs/dbraw/zinc/13/92/82/343139282.db2.gz RWJLBUVZQKSPAE-YFKPBYRVSA-N -1 0 173.168 -0.682 20 0 ABADRM CCn1cc(NC(=O)C(=O)[O-])cn1 35782014 343139302 /nfs/dbraw/zinc/13/93/02/343139302.db2.gz CSXKXOKWRWAQHA-UHFFFAOYSA-N -1 0 183.167 -0.074 20 0 ABADRM C[C@H]1COCCN1CC(=O)[O-] 35777213 343139402 /nfs/dbraw/zinc/13/94/02/343139402.db2.gz ZHHJVIJTVGDMMV-LURJTMIESA-N -1 0 159.185 -0.208 20 0 ABADRM C[C@H]1CN(C(=O)C(=O)[O-])[C@H](C)CO1 35789661 343139621 /nfs/dbraw/zinc/13/96/21/343139621.db2.gz HDRXVOGQPPCSGY-RITPCOANSA-N -1 0 187.195 -0.293 20 0 ABADRM C[C@H]1CO[C@H](C)CN1C(=O)C(=O)[O-] 35789664 343139829 /nfs/dbraw/zinc/13/98/29/343139829.db2.gz HDRXVOGQPPCSGY-NTSWFWBYSA-N -1 0 187.195 -0.293 20 0 ABADRM CC[C@@H]1COCCN1C(=O)C(=O)[O-] 36327778 343144425 /nfs/dbraw/zinc/14/44/25/343144425.db2.gz PVGNWMAEFSKRAL-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM CC[C@H]1COCCN1C(=O)C(=O)[O-] 36327779 343144593 /nfs/dbraw/zinc/14/45/93/343144593.db2.gz PVGNWMAEFSKRAL-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM C[C@H](NC(=O)c1cn[nH]c1)C(=O)[O-] 36778229 343149980 /nfs/dbraw/zinc/14/99/80/343149980.db2.gz TVFRAZDSKDYMLF-BYPYZUCNSA-N -1 0 183.167 -0.387 20 0 ABADRM CC[C@H]1CN(C(=O)C(=O)[O-])CCO1 36770694 343150179 /nfs/dbraw/zinc/15/01/79/343150179.db2.gz ABSNBHGSLPPFHR-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM CN(CC(=O)[O-])C(=O)c1ccnn1C 36903016 343153614 /nfs/dbraw/zinc/15/36/14/343153614.db2.gz GPXFYGPEXOWUIY-UHFFFAOYSA-N -1 0 197.194 -0.423 20 0 ABADRM C[C@H](NC(=O)c1ccnn1C)C(=O)[O-] 36903007 343153998 /nfs/dbraw/zinc/15/39/98/343153998.db2.gz REILJHIGZZFLNZ-YFKPBYRVSA-N -1 0 197.194 -0.377 20 0 ABADRM C[C@H](CC(=O)[O-])NS(C)(=O)=O 37412978 343168127 /nfs/dbraw/zinc/16/81/27/343168127.db2.gz OZVDAMSUJYPKND-SCSAIBSYSA-N -1 0 181.213 -0.601 20 0 ABADRM C[C@H](C(=O)[O-])N1CCNC1=O 37510715 343172362 /nfs/dbraw/zinc/17/23/62/343172362.db2.gz URBJSPPYJLBMTQ-SCSAIBSYSA-N -1 0 158.157 -0.515 20 0 ABADRM CN(CCO)c1ccc(C(=O)[O-])nn1 37899649 343179777 /nfs/dbraw/zinc/17/97/77/343179777.db2.gz COQSPNLNVDTSKM-UHFFFAOYSA-N -1 0 197.194 -0.397 20 0 ABADRM CN(CC1CC1)C(=O)C(=O)[O-] 37926242 343181925 /nfs/dbraw/zinc/18/19/25/343181925.db2.gz CXHDIAWWKNKKHN-UHFFFAOYSA-N -1 0 157.169 -0.061 20 0 ABADRM CN(CCC(=O)[O-])C(N)=O 37932260 343181982 /nfs/dbraw/zinc/18/19/82/343181982.db2.gz FTYGFXPKAFQQAZ-UHFFFAOYSA-N -1 0 146.146 -0.528 20 0 ABADRM CC[C@H](C(=O)[O-])S(C)(=O)=O 38063435 343184004 /nfs/dbraw/zinc/18/40/04/343184004.db2.gz BFLZAGBPYBMKLS-SCSAIBSYSA-N -1 0 166.198 -0.106 20 0 ABADRM CC[C@H](NC(=O)COC)C(=O)[O-] 40418516 343217841 /nfs/dbraw/zinc/21/78/41/343217841.db2.gz NUYQSTFRZFHCNK-YFKPBYRVSA-N -1 0 175.184 -0.388 20 0 ABADRM C[C@H](NC(=O)C(C)(C)[NH3+])C(=O)[O-] 40924550 343224005 /nfs/dbraw/zinc/22/40/05/343224005.db2.gz NMGOPDHNZINAJY-BYPYZUCNSA-N -1 0 174.200 -0.687 20 0 ABADRM C[C@H](NC(=O)[C@@H]1CCOC1)C(=O)[O-] 40929123 343224555 /nfs/dbraw/zinc/22/45/55/343224555.db2.gz XFZXSJRBBTXISG-NTSWFWBYSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@H](NC(=O)[C@H]1CCOC1)C(=O)[O-] 40929129 343224883 /nfs/dbraw/zinc/22/48/83/343224883.db2.gz XFZXSJRBBTXISG-WDSKDSINSA-N -1 0 187.195 -0.388 20 0 ABADRM Cc1nnc(COCC(=O)[O-])o1 41074140 343230512 /nfs/dbraw/zinc/23/05/12/343230512.db2.gz LPIXORALDHHDSK-UHFFFAOYSA-N -1 0 172.140 -0.021 20 0 ABADRM C[C@H](C(=O)[O-])N1CCS(=O)CC1 42326094 343240063 /nfs/dbraw/zinc/24/00/63/343240063.db2.gz TTWXPDNQKWFHOG-ZCFIWIBFSA-N -1 0 191.252 -0.476 20 0 ABADRM CNC(=O)[C@@H]1CCCN1CC(=O)[O-] 42394784 343241347 /nfs/dbraw/zinc/24/13/47/343241347.db2.gz OFTWOPMRZCYOPY-LURJTMIESA-N -1 0 186.211 -0.719 20 0 ABADRM CNC(=O)[C@H]1CCCN1CC(=O)[O-] 42394789 343241432 /nfs/dbraw/zinc/24/14/32/343241432.db2.gz OFTWOPMRZCYOPY-ZCFIWIBFSA-N -1 0 186.211 -0.719 20 0 ABADRM CCC(=O)N1CCO[C@H](C(=O)[O-])C1 43700322 343258981 /nfs/dbraw/zinc/25/89/81/343258981.db2.gz IFDJUTCTVUJAIZ-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM CNC(=O)N1CCO[C@@H](C(=O)[O-])C1 43705723 343259207 /nfs/dbraw/zinc/25/92/07/343259207.db2.gz IFTAWCGMDVQNMV-RXMQYKEDSA-N -1 0 188.183 -0.889 20 0 ABADRM CNC(=O)N1CCO[C@H](C(=O)[O-])C1 43705722 343259595 /nfs/dbraw/zinc/25/95/95/343259595.db2.gz IFTAWCGMDVQNMV-YFKPBYRVSA-N -1 0 188.183 -0.889 20 0 ABADRM Cc1noc(C2CN(CC(=O)[O-])C2)n1 49482667 343275562 /nfs/dbraw/zinc/27/55/62/343275562.db2.gz LJQLQIKTRUTHKX-UHFFFAOYSA-N -1 0 197.194 -0.138 20 0 ABADRM C[C@H](NC(=O)C(=O)[O-])c1nncn1C 50422109 343282497 /nfs/dbraw/zinc/28/24/97/343282497.db2.gz ZTEZHJCPUWEBNJ-BYPYZUCNSA-N -1 0 198.182 -0.923 20 0 ABADRM CN(CC(=O)[O-])c1nccn1C 50605086 343285423 /nfs/dbraw/zinc/28/54/23/343285423.db2.gz MNDQJPGFDQKDNP-UHFFFAOYSA-N -1 0 169.184 -0.059 20 0 ABADRM C[C@H]1C[C@@H]1NC(=O)C(=O)[O-] 52298768 343305261 /nfs/dbraw/zinc/30/52/61/343305261.db2.gz NXHOVUOOHHPCHZ-IMJSIDKUSA-N -1 0 143.142 -0.404 20 0 ABADRM C[C@H](C(=O)[O-])N(C)S(C)(=O)=O 54053378 343317419 /nfs/dbraw/zinc/31/74/19/343317419.db2.gz KEQSSFKWPBHKKX-SCSAIBSYSA-N -1 0 181.213 -0.649 20 0 ABADRM CNC(=O)NC[C@@H](C)C(=O)[O-] 54335490 343321449 /nfs/dbraw/zinc/32/14/49/343321449.db2.gz BVTWXIMVXLKUEH-SCSAIBSYSA-N -1 0 160.173 -0.364 20 0 ABADRM O=C([N-]c1nc[nH]n1)c1cnns1 58073024 343338864 /nfs/dbraw/zinc/33/88/64/343338864.db2.gz JEKKAMCMXGMSDY-UHFFFAOYSA-N -1 0 196.195 -0.092 20 0 ABADRM O=c1[nH][n-]cc1O 59297181 343343637 /nfs/dbraw/zinc/34/36/37/343343637.db2.gz FXBHJZPRYWOEFB-UHFFFAOYSA-N -1 0 100.077 -0.179 20 0 ABADRM CC(C)(C(=O)[O-])[C@@H]1NC(=O)NC1=O 59519739 343345352 /nfs/dbraw/zinc/34/53/52/343345352.db2.gz AYHZTMPPQHNSFY-GSVOUGTGSA-N -1 0 186.167 -0.695 20 0 ABADRM CC(C)(C(=O)[O-])[C@H]1NC(=O)NC1=O 59519738 343345498 /nfs/dbraw/zinc/34/54/98/343345498.db2.gz AYHZTMPPQHNSFY-VKHMYHEASA-N -1 0 186.167 -0.695 20 0 ABADRM C[C@H]1O[C@@H]1C(=O)[O-] 59698773 343346741 /nfs/dbraw/zinc/34/67/41/343346741.db2.gz SEDGGCMDYFKAQN-GBXIJSLDSA-N -1 0 102.089 -0.142 20 0 ABADRM O=CN[C@@H](C(=O)[O-])C1CCOCC1 59722665 343347109 /nfs/dbraw/zinc/34/71/09/343347109.db2.gz BGZURAGVGGLUOL-SSDOTTSWSA-N -1 0 187.195 -0.388 20 0 ABADRM O=C([O-])[C@H]1C[C@@H]1C(=O)N1CC[C@H](O)C1 61709490 343361860 /nfs/dbraw/zinc/36/18/60/343361860.db2.gz AYRBWRQIIONTEY-ACZMJKKPSA-N -1 0 199.206 -0.700 20 0 ABADRM O=C([O-])[C@H]1C[C@H]1C(=O)N1CC[C@H](O)C1 61709488 343361941 /nfs/dbraw/zinc/36/19/41/343361941.db2.gz AYRBWRQIIONTEY-XVMARJQXSA-N -1 0 199.206 -0.700 20 0 ABADRM CCn1ccnc(NCC(=O)[O-])c1=O 61754732 343363029 /nfs/dbraw/zinc/36/30/29/343363029.db2.gz HLQLQTBDURDXEY-UHFFFAOYSA-N -1 0 197.194 -0.240 20 0 ABADRM CN(CC(=O)[O-])c1nccn(C)c1=O 61714773 343363169 /nfs/dbraw/zinc/36/31/69/343363169.db2.gz LQMMKWHGACQHAR-UHFFFAOYSA-N -1 0 197.194 -0.699 20 0 ABADRM CCn1nncc1CC(=O)[O-] 62297008 343373481 /nfs/dbraw/zinc/37/34/81/343373481.db2.gz OTPIKKQFZYVOHX-UHFFFAOYSA-N -1 0 155.157 -0.075 20 0 ABADRM C[C@]1(C(=O)[O-])CCN(C(N)=O)C1 62922761 343385115 /nfs/dbraw/zinc/38/51/15/343385115.db2.gz HEDDQNRLELQZNV-ZETCQYMHSA-N -1 0 172.184 -0.138 20 0 ABADRM C[C@@]1(C(=O)[O-])CCN(C(N)=O)C1 62922762 343385225 /nfs/dbraw/zinc/38/52/25/343385225.db2.gz HEDDQNRLELQZNV-SSDOTTSWSA-N -1 0 172.184 -0.138 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)c1nnnn1C 62938689 343385523 /nfs/dbraw/zinc/38/55/23/343385523.db2.gz YIUZGRCIGZYWGR-BYPYZUCNSA-N -1 0 185.187 -0.881 20 0 ABADRM C[C@H](C(=O)[O-])N(C)c1nnnn1C 62938690 343385539 /nfs/dbraw/zinc/38/55/39/343385539.db2.gz YIUZGRCIGZYWGR-SCSAIBSYSA-N -1 0 185.187 -0.881 20 0 ABADRM C[C@H](CC(=O)[O-])Nc1nnnn1C 62938590 343385545 /nfs/dbraw/zinc/38/55/45/343385545.db2.gz DDMMFSKTERFQCR-SCSAIBSYSA-N -1 0 185.187 -0.515 20 0 ABADRM CC[C@@H](Nc1nnnn1C)C(=O)[O-] 62938597 343385547 /nfs/dbraw/zinc/38/55/47/343385547.db2.gz LDZIVWGLIQITBU-SCSAIBSYSA-N -1 0 185.187 -0.515 20 0 ABADRM Cn1nnnc1N1CC[C@H](C(=O)[O-])C1 62938707 343385549 /nfs/dbraw/zinc/38/55/49/343385549.db2.gz ZTVQHAYCMFKHHB-YFKPBYRVSA-N -1 0 197.198 -0.879 20 0 ABADRM Cn1nnnc1N1CCC[C@@H]1C(=O)[O-] 62938569 343385573 /nfs/dbraw/zinc/38/55/73/343385573.db2.gz QGEKKYYXRPCEBE-RXMQYKEDSA-N -1 0 197.198 -0.737 20 0 ABADRM C[C@H](Nc1nnnn1C)C(=O)[O-] 62938594 343385590 /nfs/dbraw/zinc/38/55/90/343385590.db2.gz ZHPOXXYNYJZUTP-VKHMYHEASA-N -1 0 171.160 -0.905 20 0 ABADRM Cn1nnnc1N1CCC[C@H]1C(=O)[O-] 62938570 343385613 /nfs/dbraw/zinc/38/56/13/343385613.db2.gz QGEKKYYXRPCEBE-YFKPBYRVSA-N -1 0 197.198 -0.737 20 0 ABADRM CC(C)[C@@H](Nc1nnnn1C)C(=O)[O-] 62938658 343385645 /nfs/dbraw/zinc/38/56/45/343385645.db2.gz HEIITZYNBBLJLH-RXMQYKEDSA-N -1 0 199.214 -0.269 20 0 ABADRM CC(C)[C@H](Nc1nnnn1C)C(=O)[O-] 62938657 343385680 /nfs/dbraw/zinc/38/56/80/343385680.db2.gz HEIITZYNBBLJLH-YFKPBYRVSA-N -1 0 199.214 -0.269 20 0 ABADRM CC[C@H](Nc1nnnn1C)C(=O)[O-] 62938596 343385690 /nfs/dbraw/zinc/38/56/90/343385690.db2.gz LDZIVWGLIQITBU-BYPYZUCNSA-N -1 0 185.187 -0.515 20 0 ABADRM Cn1nnnc1NCCC(=O)[O-] 62938583 343385845 /nfs/dbraw/zinc/38/58/45/343385845.db2.gz VMAPBBZYCASHBP-UHFFFAOYSA-N -1 0 171.160 -0.903 20 0 ABADRM C[C@@H](CC(=O)[O-])Nc1nnnn1C 62938589 343385847 /nfs/dbraw/zinc/38/58/47/343385847.db2.gz DDMMFSKTERFQCR-BYPYZUCNSA-N -1 0 185.187 -0.515 20 0 ABADRM Cn1nnnc1N1CC[C@@H](C(=O)[O-])C1 62938708 343385875 /nfs/dbraw/zinc/38/58/75/343385875.db2.gz ZTVQHAYCMFKHHB-RXMQYKEDSA-N -1 0 197.198 -0.879 20 0 ABADRM CSCCNC(=O)NCC(=O)[O-] 69015986 343421126 /nfs/dbraw/zinc/42/11/26/343421126.db2.gz KEWQOHRHOLVUNJ-UHFFFAOYSA-N -1 0 192.240 -0.267 20 0 ABADRM CC(=O)N[C@@H](C(=O)[O-])[C@H]1CCOC1 69507247 343425203 /nfs/dbraw/zinc/42/52/03/343425203.db2.gz YCMSWUVLYZBDQU-NKWVEPMBSA-N -1 0 187.195 -0.388 20 0 ABADRM CC(=O)N[C@@H](C(=O)[O-])[C@@H]1CCOC1 69507243 343425239 /nfs/dbraw/zinc/42/52/39/343425239.db2.gz YCMSWUVLYZBDQU-RNFRBKRXSA-N -1 0 187.195 -0.388 20 0 ABADRM O=CN[C@H](C(=O)[O-])[C@@H]1CCOC1 69507253 343425276 /nfs/dbraw/zinc/42/52/76/343425276.db2.gz HPGZMFSTJXOEFR-RITPCOANSA-N -1 0 173.168 -0.778 20 0 ABADRM CC(=O)N[C@H](C(=O)[O-])[C@H]1CCOC1 69507245 343425290 /nfs/dbraw/zinc/42/52/90/343425290.db2.gz YCMSWUVLYZBDQU-BQBZGAKWSA-N -1 0 187.195 -0.388 20 0 ABADRM O=CN[C@@H](C(=O)[O-])[C@@H]1CCOC1 69507257 343425291 /nfs/dbraw/zinc/42/52/91/343425291.db2.gz HPGZMFSTJXOEFR-PHDIDXHHSA-N -1 0 173.168 -0.778 20 0 ABADRM O=CN[C@H](C(=O)[O-])[C@H]1CCOC1 69507255 343425317 /nfs/dbraw/zinc/42/53/17/343425317.db2.gz HPGZMFSTJXOEFR-WDSKDSINSA-N -1 0 173.168 -0.778 20 0 ABADRM CC(=O)N[C@H](C(=O)[O-])[C@@H]1CCOC1 69507240 343425384 /nfs/dbraw/zinc/42/53/84/343425384.db2.gz YCMSWUVLYZBDQU-RQJHMYQMSA-N -1 0 187.195 -0.388 20 0 ABADRM O=CN[C@@H](C(=O)[O-])[C@H]1CCOC1 69507258 343425466 /nfs/dbraw/zinc/42/54/66/343425466.db2.gz HPGZMFSTJXOEFR-NTSWFWBYSA-N -1 0 173.168 -0.778 20 0 ABADRM Cc1cc(C(=O)N[C@@H](C)C(=O)[O-])[nH]n1 69906497 343455299 /nfs/dbraw/zinc/45/52/99/343455299.db2.gz HJOXNEHVZBZLPE-YFKPBYRVSA-N -1 0 197.194 -0.079 20 0 ABADRM Cc1cc(C(=O)N[C@H](C)C(=O)[O-])[nH]n1 69906498 343455372 /nfs/dbraw/zinc/45/53/72/343455372.db2.gz HJOXNEHVZBZLPE-RXMQYKEDSA-N -1 0 197.194 -0.079 20 0 ABADRM COCC(=O)N1CC(C(=O)[O-])C1 70569240 343494644 /nfs/dbraw/zinc/49/46/44/343494644.db2.gz RAMVRHRJDXXSLL-UHFFFAOYSA-N -1 0 173.168 -0.824 20 0 ABADRM C[C@H](NC(=O)c1cn[nH]n1)C(=O)[O-] 70125637 343474576 /nfs/dbraw/zinc/47/45/76/343474576.db2.gz QLYBSHFRANAWLF-VKHMYHEASA-N -1 0 184.155 -0.992 20 0 ABADRM CO[N-]C(=O)c1c(C)c(C)n[nH]c1=O 70268423 343486737 /nfs/dbraw/zinc/48/67/37/343486737.db2.gz VKMPRFUEUWQGTC-UHFFFAOYSA-N -1 0 197.194 -0.322 20 0 ABADRM O=C([O-])C1CN(C(=O)c2ccon2)C1 70569372 343494469 /nfs/dbraw/zinc/49/44/69/343494469.db2.gz WUCRALQMVDXFLW-UHFFFAOYSA-N -1 0 196.162 -0.169 20 0 ABADRM CCC(=O)N1CC(C(=O)[O-])C1 70569262 343494573 /nfs/dbraw/zinc/49/45/73/343494573.db2.gz MRDJOBWLNAYUSA-UHFFFAOYSA-N -1 0 157.169 -0.061 20 0 ABADRM CCNC(=O)CN1CC(C(=O)[O-])C1 70569506 343494659 /nfs/dbraw/zinc/49/46/59/343494659.db2.gz JQNWADZCNRYNEU-UHFFFAOYSA-N -1 0 186.211 -0.861 20 0 ABADRM COC(=O)N1CC(C(=O)[O-])C1 70569379 343494669 /nfs/dbraw/zinc/49/46/69/343494669.db2.gz FSGIOSGMOYHBEP-UHFFFAOYSA-N -1 0 159.141 -0.231 20 0 ABADRM O=C([O-])c1cnc(NCCO)cn1 70582300 343495545 /nfs/dbraw/zinc/49/55/45/343495545.db2.gz GRAFIOXPFWRVLH-UHFFFAOYSA-N -1 0 183.167 -0.421 20 0 ABADRM Cc1n[nH]cc1C(=O)N[C@H](C)C(=O)[O-] 70705573 343525965 /nfs/dbraw/zinc/52/59/65/343525965.db2.gz OCLQJDBWQNZDGY-RXMQYKEDSA-N -1 0 197.194 -0.079 20 0 ABADRM Cc1n[nH]cc1C(=O)NCC(=O)[O-] 70705565 343526071 /nfs/dbraw/zinc/52/60/71/343526071.db2.gz HZWYCVZBTSAMHU-UHFFFAOYSA-N -1 0 183.167 -0.467 20 0 ABADRM Cc1n[nH]cc1C(=O)N[C@@H](C)C(=O)[O-] 70705572 343526096 /nfs/dbraw/zinc/52/60/96/343526096.db2.gz OCLQJDBWQNZDGY-YFKPBYRVSA-N -1 0 197.194 -0.079 20 0 ABADRM O=C([O-])C(=O)NCc1ncc[nH]1 70820624 343533235 /nfs/dbraw/zinc/53/32/35/343533235.db2.gz KHSDDLFEOLTMGM-UHFFFAOYSA-N -1 0 169.140 -0.890 20 0 ABADRM C[C@@H](NC(=O)c1cn[nH]n1)C(=O)[O-] 70841762 343537397 /nfs/dbraw/zinc/53/73/97/343537397.db2.gz QLYBSHFRANAWLF-GSVOUGTGSA-N -1 0 184.155 -0.992 20 0 ABADRM O=C([O-])C(=O)N[C@@H]1CCCOC1 71024677 343549279 /nfs/dbraw/zinc/54/92/79/343549279.db2.gz VCYPEYFXRLKDTP-RXMQYKEDSA-N -1 0 173.168 -0.634 20 0 ABADRM O=C([O-])C(=O)N[C@H]1CCCOC1 71024676 343549582 /nfs/dbraw/zinc/54/95/82/343549582.db2.gz VCYPEYFXRLKDTP-YFKPBYRVSA-N -1 0 173.168 -0.634 20 0 ABADRM C[C@H](C(=O)[O-])N1CC(O)C1 71214485 343551519 /nfs/dbraw/zinc/55/15/19/343551519.db2.gz IECJFMXTKBDWMU-SCSAIBSYSA-N -1 0 145.158 -0.864 20 0 ABADRM C[C@@H](C(=O)[O-])N1CC(O)C1 71214484 343551545 /nfs/dbraw/zinc/55/15/45/343551545.db2.gz IECJFMXTKBDWMU-BYPYZUCNSA-N -1 0 145.158 -0.864 20 0 ABADRM Cc1nc(NCCO)ncc1C(=O)[O-] 72417019 343570304 /nfs/dbraw/zinc/57/03/04/343570304.db2.gz UBUBDFHWPVDYOX-UHFFFAOYSA-N -1 0 197.194 -0.113 20 0 ABADRM CC[C@H](C)NC(=O)c1n[nH]c(=O)[n-]1 74721408 343573712 /nfs/dbraw/zinc/57/37/12/343573712.db2.gz PXYVYPPFSGIGQR-BYPYZUCNSA-N -1 0 184.199 -0.374 20 0 ABADRM CCCNC(=O)c1n[nH]c(=O)[n-]1 74721391 343573612 /nfs/dbraw/zinc/57/36/12/343573612.db2.gz XIAFMGMUKWKZAX-UHFFFAOYSA-N -1 0 170.172 -0.762 20 0 ABADRM O=C(NC1CCCC1)c1n[nH]c(=O)[n-]1 74721415 343573639 /nfs/dbraw/zinc/57/36/39/343573639.db2.gz LYKUTJFDQKKFAD-UHFFFAOYSA-N -1 0 196.210 -0.230 20 0 ABADRM CC[C@@H](C)NC(=O)c1n[nH]c(=O)[n-]1 74721405 343573653 /nfs/dbraw/zinc/57/36/53/343573653.db2.gz PXYVYPPFSGIGQR-SCSAIBSYSA-N -1 0 184.199 -0.374 20 0 ABADRM CC(C)CNC(=O)c1n[nH]c(=O)[n-]1 74721402 343573675 /nfs/dbraw/zinc/57/36/75/343573675.db2.gz HDXUYWQRXIZGRV-UHFFFAOYSA-N -1 0 184.199 -0.516 20 0 ABADRM CCN(CC)C(=O)c1n[nH]c(=O)[n-]1 74721502 343573830 /nfs/dbraw/zinc/57/38/30/343573830.db2.gz FZDJAWUENRGGDP-UHFFFAOYSA-N -1 0 184.199 -0.008 20 0 ABADRM CC(C)CCNC(=O)c1n[nH]c(=O)[n-]1 74721518 343573833 /nfs/dbraw/zinc/57/38/33/343573833.db2.gz GACNMBMUBBGYPD-UHFFFAOYSA-N -1 0 198.226 -0.126 20 0 ABADRM CC(C)NC(=O)c1n[nH]c(=O)[n-]1 74721394 343574017 /nfs/dbraw/zinc/57/40/17/343574017.db2.gz JQAFKKDZHOTHOX-UHFFFAOYSA-N -1 0 170.172 -0.764 20 0 ABADRM CCCCNC(=O)c1n[nH]c(=O)[n-]1 74721401 343574046 /nfs/dbraw/zinc/57/40/46/343574046.db2.gz MATJDOHZKAFKIG-UHFFFAOYSA-N -1 0 184.199 -0.372 20 0 ABADRM CC(C)(C)[C@H](O)C(=O)NCC(=O)[O-] 75261152 343575954 /nfs/dbraw/zinc/57/59/54/343575954.db2.gz ZDWCLJWWNWFUJU-ZCFIWIBFSA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)(C)[C@@H](O)C(=O)NCC(=O)[O-] 75261153 343576168 /nfs/dbraw/zinc/57/61/68/343576168.db2.gz ZDWCLJWWNWFUJU-LURJTMIESA-N -1 0 189.211 -0.406 20 0 ABADRM CCn1ccnc1C[C@H](O)C(=O)[O-] 76164389 343579292 /nfs/dbraw/zinc/57/92/92/343579292.db2.gz VRTNMKLQEZCYEL-LURJTMIESA-N -1 0 184.195 -0.109 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)NC1CC1 77261064 343580648 /nfs/dbraw/zinc/58/06/48/343580648.db2.gz XGKOYNNBAFAQIZ-BYPYZUCNSA-N -1 0 157.169 -0.014 20 0 ABADRM O=S(=O)(CCCO)c1ncc[n-]1 80179058 343591322 /nfs/dbraw/zinc/59/13/22/343591322.db2.gz NBBABTZTDBYDQY-UHFFFAOYSA-N -1 0 190.224 -0.434 20 0 ABADRM CN(CC(=O)[O-])C1COC1 82409141 343602667 /nfs/dbraw/zinc/60/26/67/343602667.db2.gz RLXFCJFRCYOXLJ-UHFFFAOYSA-N -1 0 145.158 -0.598 20 0 ABADRM Cc1ncn(CC(=O)[O-])n1 82655449 343608944 /nfs/dbraw/zinc/60/89/44/343608944.db2.gz STVCWVJTPWLZSP-UHFFFAOYSA-N -1 0 141.130 -0.329 20 0 ABADRM CC[C@@H](C(=O)[O-])N1CC(O)C1 82759506 343611808 /nfs/dbraw/zinc/61/18/08/343611808.db2.gz TUWTZGJWLXDNLP-LURJTMIESA-N -1 0 159.185 -0.474 20 0 ABADRM CC[C@H](C(=O)[O-])N1CC(O)C1 82759507 343611830 /nfs/dbraw/zinc/61/18/30/343611830.db2.gz TUWTZGJWLXDNLP-ZCFIWIBFSA-N -1 0 159.185 -0.474 20 0 ABADRM CC[C@@H](C(=O)[O-])N(C)CC(=O)OC 82759460 343612081 /nfs/dbraw/zinc/61/20/81/343612081.db2.gz ULQNNCDCNPUOTL-LURJTMIESA-N -1 0 189.211 -0.046 20 0 ABADRM C[N@@H+]1CC[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C1 84230781 343632781 /nfs/dbraw/zinc/63/27/81/343632781.db2.gz PORXLSYPLHDDAK-PHDIDXHHSA-N -1 0 187.195 -0.277 20 0 ABADRM O=C([O-])C1CN(C(=O)c2c[nH]cn2)C1 84377402 343635260 /nfs/dbraw/zinc/63/52/60/343635260.db2.gz WMHGOSKUTSIYCN-UHFFFAOYSA-N -1 0 195.178 -0.434 20 0 ABADRM C[C@H](C(=O)[O-])n1ccc(=O)[nH]c1=O 84435030 343636907 /nfs/dbraw/zinc/63/69/07/343636907.db2.gz GOXTUJODUQCALW-SCSAIBSYSA-N -1 0 184.151 -0.818 20 0 ABADRM C[C@@H](C(=O)[O-])n1ccc(=O)[nH]c1=O 84435029 343637103 /nfs/dbraw/zinc/63/71/03/343637103.db2.gz GOXTUJODUQCALW-BYPYZUCNSA-N -1 0 184.151 -0.818 20 0 ABADRM Cn1cc(-n2cc(C(=O)[O-])nn2)cn1 86780987 343654993 /nfs/dbraw/zinc/65/49/93/343654993.db2.gz AYFNGPUCXKDTQX-UHFFFAOYSA-N -1 0 193.166 -0.301 20 0 ABADRM [NH3+][C@]1(C(=O)[O-])C[C@@H]1CC(=O)[O-] 90685030 343676173 /nfs/dbraw/zinc/67/61/73/343676173.db2.gz HMHPAFJEDLYRGO-BBIVZNJYSA-N -1 0 159.141 -0.737 20 0 ABADRM C[N@@H+]1CC[C@@](CC(=O)[O-])(C(=O)[O-])C1 95828899 343688243 /nfs/dbraw/zinc/68/82/43/343688243.db2.gz USAWDWXLHVSZOU-QMMMGPOBSA-N -1 0 187.195 -0.132 20 0 ABADRM C[N@@H+]1CC[C@](CC(=O)[O-])(C(=O)[O-])C1 95828900 343688273 /nfs/dbraw/zinc/68/82/73/343688273.db2.gz USAWDWXLHVSZOU-MRVPVSSYSA-N -1 0 187.195 -0.132 20 0 ABADRM C[C@H](O)CN1CCN(C(=O)[O-])CC1 95932528 343691073 /nfs/dbraw/zinc/69/10/73/343691073.db2.gz LDRSVFIMTJNHCB-ZETCQYMHSA-N -1 0 188.227 -0.337 20 0 ABADRM CCn1nnc2c(C(=O)[O-])ncnc21 97758347 343703852 /nfs/dbraw/zinc/70/38/52/343703852.db2.gz UIVOOKOGQHSLLD-UHFFFAOYSA-N -1 0 193.166 -0.061 20 0 ABADRM CCc1cc(=O)n(CCO)[n-]1 100308509 343715430 /nfs/dbraw/zinc/71/54/30/343715430.db2.gz KVPYOINIQRDCBQ-UHFFFAOYSA-N -1 0 156.185 -0.023 20 0 ABADRM CC1(C)N[C@@H]1C(=O)[O-] 104616816 343734151 /nfs/dbraw/zinc/73/41/51/343734151.db2.gz LQNRQHXPYZSWHH-GSVOUGTGSA-N -1 0 115.132 -0.179 20 0 ABADRM CC1(C)N[C@H]1C(=O)[O-] 104616812 343734191 /nfs/dbraw/zinc/73/41/91/343734191.db2.gz LQNRQHXPYZSWHH-VKHMYHEASA-N -1 0 115.132 -0.179 20 0 ABADRM O=C([O-])c1cncc(N2CC(O)C2)n1 107184354 343747389 /nfs/dbraw/zinc/74/73/89/343747389.db2.gz JWRZAQIPPYEDNL-UHFFFAOYSA-N -1 0 195.178 -0.644 20 0 ABADRM COC(=O)N[C@H](C(=O)[O-])C(C)(C)O 113286680 343758374 /nfs/dbraw/zinc/75/83/74/343758374.db2.gz SIGJBDNBLCTRPL-SCSAIBSYSA-N -1 0 191.183 -0.434 20 0 ABADRM COC(=O)[C@@H]1CCCN1CC(=O)[O-] 114870810 343765042 /nfs/dbraw/zinc/76/50/42/343765042.db2.gz FJGJTKNWVMPFOR-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM C[C@@H]1CN(C(=O)C(=O)[O-])CC[C@@H]1O 127048782 343803173 /nfs/dbraw/zinc/80/31/73/343803173.db2.gz UXVZLGVIJPWCKT-RITPCOANSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@H]1CN(C(=O)C(=O)[O-])CC[C@H]1O 127049526 343803305 /nfs/dbraw/zinc/80/33/05/343803305.db2.gz UXVZLGVIJPWCKT-NTSWFWBYSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@H]1CN(C(=O)C(=O)[O-])CC[C@@H]1O 127049050 343803342 /nfs/dbraw/zinc/80/33/42/343803342.db2.gz UXVZLGVIJPWCKT-WDSKDSINSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@@H]1CN(C(=O)C(=O)[O-])CC[C@H]1O 127049324 343803363 /nfs/dbraw/zinc/80/33/63/343803363.db2.gz UXVZLGVIJPWCKT-PHDIDXHHSA-N -1 0 187.195 -0.700 20 0 ABADRM Cn1ncnc1SCC(=O)[O-] 127821477 343819855 /nfs/dbraw/zinc/81/98/55/343819855.db2.gz NGCIFPIHMDBYTQ-UHFFFAOYSA-N -1 0 173.197 -0.008 20 0 ABADRM Cn1nncc1[C@@H](F)C(=O)[O-] 128735120 343836838 /nfs/dbraw/zinc/83/68/38/343836838.db2.gz CMVYTDZWPDPSHC-SCSAIBSYSA-N -1 0 159.120 -0.090 20 0 ABADRM Cn1nncc1[C@H](F)C(=O)[O-] 128734908 343836868 /nfs/dbraw/zinc/83/68/68/343836868.db2.gz CMVYTDZWPDPSHC-BYPYZUCNSA-N -1 0 159.120 -0.090 20 0 ABADRM COCc1cc(=O)nc2[n-]cnn12 129030706 343842805 /nfs/dbraw/zinc/84/28/05/343842805.db2.gz RKUXYSVKZLLASK-UHFFFAOYSA-N -1 0 180.167 -0.436 20 0 ABADRM COc1nn2ccc(=O)nc2[n-]1 129049183 343843168 /nfs/dbraw/zinc/84/31/68/343843168.db2.gz OBJLUZGJEBTNQO-UHFFFAOYSA-N -1 0 166.140 -0.574 20 0 ABADRM CCc1cc(=O)nc2[n-]c(OC)nn12 129049825 343843315 /nfs/dbraw/zinc/84/33/15/343843315.db2.gz RDASUJYGYHIOGU-UHFFFAOYSA-N -1 0 194.194 -0.011 20 0 ABADRM COc1nn2c(=O)cc(C)nc2[n-]1 129689013 343854830 /nfs/dbraw/zinc/85/48/30/343854830.db2.gz FWOILRUSVKCIHB-UHFFFAOYSA-N -1 0 180.167 -0.265 20 0 ABADRM C[C@]1(NC(=O)C(=O)[O-])CCOC1 132433711 343898310 /nfs/dbraw/zinc/89/83/10/343898310.db2.gz DTRCVDJFCVQXTJ-ZETCQYMHSA-N -1 0 173.168 -0.634 20 0 ABADRM C[C@@]1(NC(=O)C(=O)[O-])CCOC1 132433879 343898435 /nfs/dbraw/zinc/89/84/35/343898435.db2.gz DTRCVDJFCVQXTJ-SSDOTTSWSA-N -1 0 173.168 -0.634 20 0 ABADRM O=C(NC1(C(=O)[O-])CC1)[C@@H]1CCCO1 135122104 343955226 /nfs/dbraw/zinc/95/52/26/343955226.db2.gz FCKIBJBYYGBTLG-LURJTMIESA-N -1 0 199.206 -0.101 20 0 ABADRM COCC(=O)NCC1(C(=O)[O-])CC1 138873267 343991137 /nfs/dbraw/zinc/99/11/37/343991137.db2.gz NYPDLAXJXLDIOW-UHFFFAOYSA-N -1 0 187.195 -0.386 20 0 ABADRM O=S(=O)(CCO)c1ncc[n-]1 139071207 343992409 /nfs/dbraw/zinc/99/24/09/343992409.db2.gz KEEAJNDKPHKHPT-UHFFFAOYSA-N -1 0 176.197 -0.824 20 0 ABADRM Cn1cc(/C=C/C(=O)[O-])nn1 139151963 343992945 /nfs/dbraw/zinc/99/29/45/343992945.db2.gz KNHAVFFQYUHQRB-NSCUHMNNSA-N -1 0 153.141 -0.087 20 0 ABADRM Cc1nc2nccc(=O)n2[n-]1 140258367 343998857 /nfs/dbraw/zinc/99/88/57/343998857.db2.gz DHHATAVQBKRQAK-UHFFFAOYSA-N -1 0 150.141 -0.274 20 0 ABADRM COC(=O)[C@H]1CN(C(=O)[O-])CCO1 140960723 344002963 /nfs/dbraw/zinc/00/29/63/344002963.db2.gz WVVXPQGIUKSCLF-RXMQYKEDSA-N -1 0 189.167 -0.462 20 0 ABADRM COC(=O)[C@@H]1CN(C(=O)[O-])CCO1 140960554 344003038 /nfs/dbraw/zinc/00/30/38/344003038.db2.gz WVVXPQGIUKSCLF-YFKPBYRVSA-N -1 0 189.167 -0.462 20 0 ABADRM O=C([O-])COc1cnccn1 141253496 344004808 /nfs/dbraw/zinc/00/48/08/344004808.db2.gz KZNQETMILLPNNC-UHFFFAOYSA-N -1 0 154.125 -0.060 20 0 ABADRM Cc1nc2nc(C)c(N)c(=O)n2[n-]1 141897635 344008677 /nfs/dbraw/zinc/00/86/77/344008677.db2.gz LDSSGWXLXBRTKI-UHFFFAOYSA-N -1 0 179.183 -0.383 20 0 in-vitro ABADRM CN(C)C(=O)NC1(C(=O)[O-])CC1 142284027 344011291 /nfs/dbraw/zinc/01/12/91/344011291.db2.gz CIOAHINXMQSNDR-UHFFFAOYSA-N -1 0 172.184 -0.125 20 0 ABADRM CN1CC[C@H](NC(=O)[O-])C1=O 143930017 344023493 /nfs/dbraw/zinc/02/34/93/344023493.db2.gz NLSMACCCOOFMSR-BYPYZUCNSA-N -1 0 158.157 -0.515 20 0 ABADRM CNS(=O)(=O)c1ncc[n-]1 144177011 344024964 /nfs/dbraw/zinc/02/49/64/344024964.db2.gz OUFZJGOXHPUMKS-UHFFFAOYSA-N -1 0 161.186 -0.682 20 0 ABADRM C/C(=C/CNC(N)=O)C(=O)[O-] 145391941 344032900 /nfs/dbraw/zinc/03/29/00/344032900.db2.gz ODFMGRAYUNHSSK-RQOWECAXSA-N -1 0 158.157 -0.314 20 0 ABADRM C/C(=C\CNC(N)=O)C(=O)[O-] 145391734 344033005 /nfs/dbraw/zinc/03/30/05/344033005.db2.gz ODFMGRAYUNHSSK-DUXPYHPUSA-N -1 0 158.157 -0.314 20 0 ABADRM CC(=O)N[C@H]1CCN(C(=O)[O-])C1 145619576 344034674 /nfs/dbraw/zinc/03/46/74/344034674.db2.gz FIVDQWOVTWZWSS-LURJTMIESA-N -1 0 172.184 -0.125 20 0 ABADRM CC(=O)N[C@@H]1CCN(C(=O)[O-])C1 145793817 344035853 /nfs/dbraw/zinc/03/58/53/344035853.db2.gz FIVDQWOVTWZWSS-ZCFIWIBFSA-N -1 0 172.184 -0.125 20 0 ABADRM C[C@H]1CC(=O)N[C@H](C(=O)[O-])C1 146136344 344038829 /nfs/dbraw/zinc/03/88/29/344038829.db2.gz OZWUPGBEUVJVEN-UHNVWZDZSA-N -1 0 157.169 -0.014 20 0 ABADRM COCCS(=O)[O-] 148475023 344054584 /nfs/dbraw/zinc/05/45/84/344054584.db2.gz PDEKLCLCBUZCBD-UHFFFAOYSA-N -1 0 124.161 -0.146 20 0 ABADRM CC(=O)N[C@H]1C[C@H](C(=O)[O-])C1 148556515 344055903 /nfs/dbraw/zinc/05/59/03/344055903.db2.gz HWBCQIAPJGSVJG-OLQVQODUSA-N -1 0 157.169 -0.014 20 0 ABADRM O=C([O-])CC(=O)NN1CCCCC1 150255774 344078620 /nfs/dbraw/zinc/07/86/20/344078620.db2.gz KZDWDNUSFAAZGK-UHFFFAOYSA-N -1 0 186.211 -0.022 20 0 ABADRM C[C@H]1OCC[C@@H]1NC(=O)C(=O)[O-] 156211069 344081992 /nfs/dbraw/zinc/08/19/92/344081992.db2.gz LPXAZYHFYHSSDB-UHNVWZDZSA-N -1 0 173.168 -0.635 20 0 ABADRM C[C@@H]1OCC[C@@H]1NC(=O)C(=O)[O-] 156211177 344082047 /nfs/dbraw/zinc/08/20/47/344082047.db2.gz LPXAZYHFYHSSDB-WHFBIAKZSA-N -1 0 173.168 -0.635 20 0 ABADRM Cn1cc(-c2cc(=O)[nH][n-]2)cn1 157398874 344105480 /nfs/dbraw/zinc/10/54/80/344105480.db2.gz UBSVYJKFROZGPX-UHFFFAOYSA-N -1 0 164.168 -0.356 20 0 ABADRM Cn1cc(-c2cc(=O)n(C)[n-]2)cn1 157415464 344106837 /nfs/dbraw/zinc/10/68/37/344106837.db2.gz MODMPZMYOMQEBN-UHFFFAOYSA-N -1 0 178.195 -0.014 20 0 ABADRM O=C([O-])CNC(=O)c1ccnnc1 159347681 344143028 /nfs/dbraw/zinc/14/30/28/344143028.db2.gz BRBYALPSMJHVRO-UHFFFAOYSA-N -1 0 181.151 -0.709 20 0 ABADRM C[C@H](O)[C@@H]1CCN(C(=O)C(=O)[O-])C1 159412499 344143886 /nfs/dbraw/zinc/14/38/86/344143886.db2.gz PTMQUFMRBHKXAW-NTSWFWBYSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@H](O)[C@H]1CCN(C(=O)C(=O)[O-])C1 159412760 344143893 /nfs/dbraw/zinc/14/38/93/344143893.db2.gz PTMQUFMRBHKXAW-WDSKDSINSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@@H](O)[C@@H]1CCN(C(=O)C(=O)[O-])C1 159412626 344143958 /nfs/dbraw/zinc/14/39/58/344143958.db2.gz PTMQUFMRBHKXAW-PHDIDXHHSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@@H](O)[C@H]1CCN(C(=O)C(=O)[O-])C1 159412898 344144013 /nfs/dbraw/zinc/14/40/13/344144013.db2.gz PTMQUFMRBHKXAW-RITPCOANSA-N -1 0 187.195 -0.700 20 0 ABADRM CO[C@H](C)C(=O)N(C)[C@@H](C)C(=O)[O-] 160897327 344180278 /nfs/dbraw/zinc/18/02/78/344180278.db2.gz VJMOGCONLFWRHR-NTSWFWBYSA-N -1 0 189.211 -0.047 20 0 ABADRM CO[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)[O-] 160897571 344180290 /nfs/dbraw/zinc/18/02/90/344180290.db2.gz VJMOGCONLFWRHR-WDSKDSINSA-N -1 0 189.211 -0.047 20 0 ABADRM C[C@@H]1C[C@@]1(C(=O)[O-])S(C)(=O)=O 160923740 344180773 /nfs/dbraw/zinc/18/07/73/344180773.db2.gz LZYGHVVOQYPKJF-INEUFUBQSA-N -1 0 178.209 -0.106 20 0 ABADRM C[C@H]1C[C@]1(C(=O)[O-])S(C)(=O)=O 160924101 344180774 /nfs/dbraw/zinc/18/07/74/344180774.db2.gz LZYGHVVOQYPKJF-NJGYIYPDSA-N -1 0 178.209 -0.106 20 0 ABADRM C[C@@H]1C[C@]1(C(=O)[O-])S(C)(=O)=O 160923988 344180850 /nfs/dbraw/zinc/18/08/50/344180850.db2.gz LZYGHVVOQYPKJF-XINAWCOVSA-N -1 0 178.209 -0.106 20 0 ABADRM O=C([O-])CNC(=O)Nc1cccnn1 161132466 344185653 /nfs/dbraw/zinc/18/56/53/344185653.db2.gz SYCWDNUKJGNSRS-UHFFFAOYSA-N -1 0 196.166 -0.317 20 0 ABADRM CC1CC(NC(=O)C(=O)[O-])C1 161849038 344199456 /nfs/dbraw/zinc/19/94/56/344199456.db2.gz LZCHVYBQVBAGLW-UHFFFAOYSA-N -1 0 157.169 -0.014 20 0 ABADRM O=C([O-])C(=O)N1CC=CCC1 162006904 344202203 /nfs/dbraw/zinc/20/22/03/344202203.db2.gz MBLFOSQCLHAGNX-UHFFFAOYSA-N -1 0 155.153 -0.141 20 0 ABADRM CCOc1nn2ccc(=O)nc2[n-]1 162084203 344203166 /nfs/dbraw/zinc/20/31/66/344203166.db2.gz ASUPRZKQBSCNHI-UHFFFAOYSA-N -1 0 180.167 -0.184 20 0 ABADRM O=CN[C@@H](C(=O)[O-])[C@@H]1CCC(=O)C1 162371168 344206786 /nfs/dbraw/zinc/20/67/86/344206786.db2.gz ZTQMWLOIKPSTEQ-IYSWYEEDSA-N -1 0 185.179 -0.445 20 0 ABADRM O=CN[C@H](C(=O)[O-])[C@H]1CCC(=O)C1 162371049 344206921 /nfs/dbraw/zinc/20/69/21/344206921.db2.gz ZTQMWLOIKPSTEQ-FSPLSTOPSA-N -1 0 185.179 -0.445 20 0 ABADRM O=CN[C@H](C(=O)[O-])[C@@H]1CCC(=O)C1 162370915 344206977 /nfs/dbraw/zinc/20/69/77/344206977.db2.gz ZTQMWLOIKPSTEQ-VDTYLAMSSA-N -1 0 185.179 -0.445 20 0 ABADRM O=CN[C@@H](C(=O)[O-])[C@H]1CCC(=O)C1 162371253 344207096 /nfs/dbraw/zinc/20/70/96/344207096.db2.gz ZTQMWLOIKPSTEQ-CAHLUQPWSA-N -1 0 185.179 -0.445 20 0 ABADRM C[C@]1(O)CCCN(C(=O)C(=O)[O-])C1 163718186 344227686 /nfs/dbraw/zinc/22/76/86/344227686.db2.gz NIGPYKORKOKAML-QMMMGPOBSA-N -1 0 187.195 -0.556 20 0 ABADRM C[C@@]1(O)CCCN(C(=O)C(=O)[O-])C1 163718309 344227854 /nfs/dbraw/zinc/22/78/54/344227854.db2.gz NIGPYKORKOKAML-MRVPVSSYSA-N -1 0 187.195 -0.556 20 0 ABADRM O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CCCO1 164217532 344239669 /nfs/dbraw/zinc/23/96/69/344239669.db2.gz VWTGZGVSERHWDR-NTSWFWBYSA-N -1 0 185.179 -0.129 20 0 ABADRM O=[S@@]([O-])c1ncc[nH]1 164987201 344256354 /nfs/dbraw/zinc/25/63/54/344256354.db2.gz FFKQBBMJRHVVBJ-UHFFFAOYSA-N -1 0 132.144 -0.010 20 0 ABADRM CC1(NC(=O)C(=O)[O-])CCOCC1 165036354 344257079 /nfs/dbraw/zinc/25/70/79/344257079.db2.gz NYSPZYYRELIGCO-UHFFFAOYSA-N -1 0 187.195 -0.244 20 0 ABADRM O=C([O-])C(=O)NC1CC=CC1 165036153 344257243 /nfs/dbraw/zinc/25/72/43/344257243.db2.gz NGGTXBGQVMOJAN-UHFFFAOYSA-N -1 0 155.153 -0.094 20 0 ABADRM C[C@@H](Nc1cc(=O)[nH]cn1)C(=O)[O-] 165607531 344266939 /nfs/dbraw/zinc/26/69/39/344266939.db2.gz KCYJUCPFUQQQAY-SCSAIBSYSA-N -1 0 183.167 -0.345 20 0 ABADRM C[C@H](CNc1cc(=O)[nH]cn1)C(=O)[O-] 165621900 344267090 /nfs/dbraw/zinc/26/70/90/344267090.db2.gz WSHWUOJCVWFKKW-RXMQYKEDSA-N -1 0 197.194 -0.098 20 0 ABADRM O=C([O-])c1coc(NCCO)n1 165888069 344272061 /nfs/dbraw/zinc/27/20/61/344272061.db2.gz QTNGVBIJUQFVFJ-UHFFFAOYSA-N -1 0 172.140 -0.223 20 0 ABADRM NC(=O)C1([N-]C(=O)C(F)(F)F)CC1 166280705 344277823 /nfs/dbraw/zinc/27/78/23/344277823.db2.gz SIZWQGLYPSMFRQ-UHFFFAOYSA-N -1 0 196.128 -0.317 20 0 ABADRM O=C(NC1(C(=O)[O-])CC1)[C@H]1CCCO1 166369991 344280494 /nfs/dbraw/zinc/28/04/94/344280494.db2.gz FCKIBJBYYGBTLG-ZCFIWIBFSA-N -1 0 199.206 -0.101 20 0 ABADRM Cn1nnnc1NCC1(C(=O)[O-])CC1 168602973 344333462 /nfs/dbraw/zinc/33/34/62/344333462.db2.gz WNHPRZBWUPFOKF-UHFFFAOYSA-N -1 0 197.198 -0.513 20 0 ABADRM C=CC(=O)N1CC[C@@H]1C(=O)[O-] 168616595 344333741 /nfs/dbraw/zinc/33/37/41/344333741.db2.gz BCVKHLNENRXHTC-RXMQYKEDSA-N -1 0 155.153 -0.142 20 0 ABADRM C=CC(=O)N1CC[C@H]1C(=O)[O-] 168616494 344333775 /nfs/dbraw/zinc/33/37/75/344333775.db2.gz BCVKHLNENRXHTC-YFKPBYRVSA-N -1 0 155.153 -0.142 20 0 ABADRM CN(C)C(=O)N1CC[C@H]1C(=O)[O-] 211570276 344378325 /nfs/dbraw/zinc/37/83/25/344378325.db2.gz IHWRAAUKLUPWGG-YFKPBYRVSA-N -1 0 172.184 -0.173 20 0 ABADRM CN(C)C(=O)N1CC[C@@H]1C(=O)[O-] 211570178 344378343 /nfs/dbraw/zinc/37/83/43/344378343.db2.gz IHWRAAUKLUPWGG-RXMQYKEDSA-N -1 0 172.184 -0.173 20 0 ABADRM COC1CN(CC(=O)[O-])C1 211700787 344378461 /nfs/dbraw/zinc/37/84/61/344378461.db2.gz NWMBUDJCKWXKJO-UHFFFAOYSA-N -1 0 145.158 -0.598 20 0 ABADRM Cc1nc2ncc(N)c(=O)n2[n-]1 212204769 344379997 /nfs/dbraw/zinc/37/99/97/344379997.db2.gz UYOFZZOMAHVPPO-UHFFFAOYSA-N -1 0 165.156 -0.692 20 0 ABADRM CNc1ncc(CC(=O)[O-])c(=O)[nH]1 213039943 344380969 /nfs/dbraw/zinc/38/09/69/344380969.db2.gz SCMYGHUUGJQIPL-UHFFFAOYSA-N -1 0 183.167 -0.561 20 0 ABADRM C/C(=C/CN1CCNC(=O)C1)C(=O)[O-] 214724109 344382737 /nfs/dbraw/zinc/38/27/37/344382737.db2.gz XLVVNHSGLLAXAU-UQCOIBPSSA-N -1 0 198.222 -0.551 20 0 ABADRM C[N@@H+]1CC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1 215743821 344391425 /nfs/dbraw/zinc/39/14/25/344391425.db2.gz PORXLSYPLHDDAK-RITPCOANSA-N -1 0 187.195 -0.277 20 0 ABADRM C[N@@H+]1CC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1 215743873 344391513 /nfs/dbraw/zinc/39/15/13/344391513.db2.gz PORXLSYPLHDDAK-WDSKDSINSA-N -1 0 187.195 -0.277 20 0 ABADRM CCn1ncc(C(=O)[O-])n1 218553550 344413631 /nfs/dbraw/zinc/41/36/31/344413631.db2.gz FEUUHWYUKDPCKU-UHFFFAOYSA-N -1 0 141.130 -0.004 20 0 ABADRM CN(C)C(=O)[C@H]1CC[C@@H](C(=O)[O-])O1 222412224 344451977 /nfs/dbraw/zinc/45/19/77/344451977.db2.gz NDYTZOXGVKESQK-RITPCOANSA-N -1 0 187.195 -0.293 20 0 ABADRM CCNC(=O)[C@@H]1CC[C@H](C(=O)[O-])O1 222429027 344452651 /nfs/dbraw/zinc/45/26/51/344452651.db2.gz DLZNRLPNDDAGMJ-NTSWFWBYSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@H](C(=O)[O-])N1CCO[C@@H](CO)C1 226839508 344515292 /nfs/dbraw/zinc/51/52/92/344515292.db2.gz BVWYXPNCVDYTFB-RNFRBKRXSA-N -1 0 189.211 -0.847 20 0 ABADRM C[C@@H](C(=O)[O-])N1CCO[C@@H](CO)C1 226839504 344515414 /nfs/dbraw/zinc/51/54/14/344515414.db2.gz BVWYXPNCVDYTFB-NKWVEPMBSA-N -1 0 189.211 -0.847 20 0 ABADRM CC1(O)CN(C(=O)[C@H]2C[C@H]2C(=O)[O-])C1 227238695 344526077 /nfs/dbraw/zinc/52/60/77/344526077.db2.gz YWWUODDGTLYNIT-NTSWFWBYSA-N -1 0 199.206 -0.700 20 0 ABADRM O=C([O-])[C@@H]1C[C@H]1C(=O)N1CC[C@H](O)C1 227233933 344526122 /nfs/dbraw/zinc/52/61/22/344526122.db2.gz AYRBWRQIIONTEY-RRKCRQDMSA-N -1 0 199.206 -0.700 20 0 ABADRM O=C([O-])CCC(=O)N1CC(CO)C1 227240891 344526216 /nfs/dbraw/zinc/52/62/16/344526216.db2.gz IYUDNDBUGWNFPC-UHFFFAOYSA-N -1 0 187.195 -0.698 20 0 ABADRM O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CC[C@H](O)C1 227233927 344526255 /nfs/dbraw/zinc/52/62/55/344526255.db2.gz AYRBWRQIIONTEY-LYFYHCNISA-N -1 0 199.206 -0.700 20 0 ABADRM O=C([O-])[C@@H]1C[C@H]1C(=O)N[C@@H]1CCOC1 227341342 344528784 /nfs/dbraw/zinc/52/87/84/344528784.db2.gz BUCMNFOXKZFMIA-FSDSQADBSA-N -1 0 199.206 -0.388 20 0 ABADRM O=C(N[C@@H]1CCOC1)[C@H]1C[C@H]1C(=O)[O-] 227341336 344528974 /nfs/dbraw/zinc/52/89/74/344528974.db2.gz BUCMNFOXKZFMIA-DSYKOEDSSA-N -1 0 199.206 -0.388 20 0 ABADRM O=C([O-])C(=O)NC[C@H]1CCSC1 228602221 344564099 /nfs/dbraw/zinc/56/40/99/344564099.db2.gz HIGUPCQGOAXBHY-RXMQYKEDSA-N -1 0 189.236 -0.060 20 0 ABADRM O=C([O-])C(=O)NC[C@@H]1CCSC1 228602212 344564280 /nfs/dbraw/zinc/56/42/80/344564280.db2.gz HIGUPCQGOAXBHY-YFKPBYRVSA-N -1 0 189.236 -0.060 20 0 ABADRM CO[N-]C(=O)Cc1ccc(N)cn1 229626700 344608063 /nfs/dbraw/zinc/60/80/63/344608063.db2.gz YVDQHYXEBOCMAB-UHFFFAOYSA-N -1 0 181.195 -0.116 20 0 ABADRM C[C@@H](C(N)=O)n1cc(N)c(C(=O)[O-])n1 229716344 344612655 /nfs/dbraw/zinc/61/26/55/344612655.db2.gz AOQCSAOUAVIJHO-VKHMYHEASA-N -1 0 198.182 -0.790 20 0 ABADRM C[C@@H](NC(=O)c1cncnc1)C(=O)[O-] 229798415 344615944 /nfs/dbraw/zinc/61/59/44/344615944.db2.gz LYOVTQKUEFTLCB-RXMQYKEDSA-N -1 0 195.178 -0.321 20 0 ABADRM CCc1nn2ccc(=O)nc2[n-]1 229926099 344620694 /nfs/dbraw/zinc/62/06/94/344620694.db2.gz VJGUBMZBPDOFRN-UHFFFAOYSA-N -1 0 164.168 -0.020 20 0 ABADRM CCc1nn2c([O-])cc(=O)nc2[n-]1 229925594 344620715 /nfs/dbraw/zinc/62/07/15/344620715.db2.gz QIYVJLMQAVVEQC-UHFFFAOYSA-N -1 0 180.167 -0.314 20 0 ABADRM O=C1C[C@H]([N-]C(=O)C(F)(F)F)CN1 230655366 344638025 /nfs/dbraw/zinc/63/80/25/344638025.db2.gz HVWFDDFNQGVMGW-VKHMYHEASA-N -1 0 196.128 -0.447 20 0 ABADRM O=C1C[C@@H]([N-]C(=O)C(F)(F)F)CN1 230655370 344638150 /nfs/dbraw/zinc/63/81/50/344638150.db2.gz HVWFDDFNQGVMGW-GSVOUGTGSA-N -1 0 196.128 -0.447 20 0 ABADRM C[C@@H]1C[C@]1(C(N)=O)C(=O)[O-] 231385510 344652634 /nfs/dbraw/zinc/65/26/34/344652634.db2.gz JUQPEUUUSGCPNX-CVYQJGLWSA-N -1 0 143.142 -0.418 20 0 ABADRM C[C@@H]1C[C@@]1(C(N)=O)C(=O)[O-] 231385457 344652849 /nfs/dbraw/zinc/65/28/49/344652849.db2.gz JUQPEUUUSGCPNX-AWFVSMACSA-N -1 0 143.142 -0.418 20 0 ABADRM C[C@H]1CN(C)CCN1C(=O)C(=O)[O-] 231456118 344653527 /nfs/dbraw/zinc/65/35/27/344653527.db2.gz RZBYDSNFGFHCAR-LURJTMIESA-N -1 0 186.211 -0.767 20 0 ABADRM C[C@@H]1CN(C)CCN1C(=O)C(=O)[O-] 231456091 344653562 /nfs/dbraw/zinc/65/35/62/344653562.db2.gz RZBYDSNFGFHCAR-ZCFIWIBFSA-N -1 0 186.211 -0.767 20 0 ABADRM CC[C@@H]1C[C@H]1NC(=O)C(=O)[O-] 231456875 344653862 /nfs/dbraw/zinc/65/38/62/344653862.db2.gz QCNLFZBUISQRKP-RFZPGFLSSA-N -1 0 157.169 -0.014 20 0 ABADRM C[C@H](NC(=O)c1ccn(C)n1)C(=O)[O-] 231891770 344663593 /nfs/dbraw/zinc/66/35/93/344663593.db2.gz YTMCGXJBCNIJOU-YFKPBYRVSA-N -1 0 197.194 -0.377 20 0 ABADRM Cn1ccc(C(=O)NCCC(=O)[O-])n1 231891688 344663756 /nfs/dbraw/zinc/66/37/56/344663756.db2.gz QRKYMSCFVHHSJS-UHFFFAOYSA-N -1 0 197.194 -0.375 20 0 ABADRM C[C@@H](NC(=O)c1ccn(C)n1)C(=O)[O-] 231891768 344663766 /nfs/dbraw/zinc/66/37/66/344663766.db2.gz YTMCGXJBCNIJOU-RXMQYKEDSA-N -1 0 197.194 -0.377 20 0 ABADRM CN(CC(=O)[O-])C(=O)c1ccn(C)n1 231891881 344663872 /nfs/dbraw/zinc/66/38/72/344663872.db2.gz PWTPQOQGCDPNHE-UHFFFAOYSA-N -1 0 197.194 -0.423 20 0 ABADRM O=C([O-])CC(=O)Nc1cnns1 232289753 344674384 /nfs/dbraw/zinc/67/43/84/344674384.db2.gz FUMZPWBAJVSWQP-UHFFFAOYSA-N -1 0 187.180 -0.049 20 0 ABADRM CNC(=O)c1cc(C(=O)[O-])on1 234353255 344718669 /nfs/dbraw/zinc/71/86/69/344718669.db2.gz NDIMSGOLFKHTGO-UHFFFAOYSA-N -1 0 170.124 -0.268 20 0 ABADRM C[C@@H](NC(=O)C(F)F)C(=O)[O-] 235208890 344735643 /nfs/dbraw/zinc/73/56/43/344735643.db2.gz KAEBXONXIJVTJU-UWTATZPHSA-N -1 0 167.111 -0.159 20 0 ABADRM C[C@@H](O)CNc1ccc(C(=O)[O-])nn1 235225969 344736108 /nfs/dbraw/zinc/73/61/08/344736108.db2.gz YUJMSNZMJJMOIN-RXMQYKEDSA-N -1 0 197.194 -0.033 20 0 ABADRM C[C@H](O)CNc1ccc(C(=O)[O-])nn1 235556662 344755022 /nfs/dbraw/zinc/75/50/22/344755022.db2.gz YUJMSNZMJJMOIN-YFKPBYRVSA-N -1 0 197.194 -0.033 20 0 ABADRM Cn1cncc1-c1nc(N)[n-]c(=O)n1 236099138 344773728 /nfs/dbraw/zinc/77/37/28/344773728.db2.gz BENRJJCVKFYVGP-UHFFFAOYSA-N -1 0 192.182 -0.852 20 0 ABADRM NC(=O)Cn1c(C(=O)[O-])cccc1=O 236170729 344776320 /nfs/dbraw/zinc/77/63/20/344776320.db2.gz FXKINDGWHBDPDY-UHFFFAOYSA-N -1 0 196.162 -0.968 20 0 ABADRM O=C(NC1(C(=O)[O-])CC1)C(F)F 236411041 344784722 /nfs/dbraw/zinc/78/47/22/344784722.db2.gz OXJIJNSDQWQVTD-UHFFFAOYSA-N -1 0 179.122 -0.015 20 0 ABADRM CC(C)[C@H](O)C(=O)NCC(=O)[O-] 238209256 344795862 /nfs/dbraw/zinc/79/58/62/344795862.db2.gz ZHNWIBPDCVNHJM-LURJTMIESA-N -1 0 175.184 -0.796 20 0 ABADRM O=C([O-])C1COCCOC1 238688015 344819452 /nfs/dbraw/zinc/81/94/52/344819452.db2.gz LJYYFLBMUAYHSK-UHFFFAOYSA-N -1 0 146.142 -0.266 20 0 ABADRM O=C([O-])[C@@H]1C[C@H]1C(=O)N[C@H]1CCOC1 250802908 344841302 /nfs/dbraw/zinc/84/13/02/344841302.db2.gz BUCMNFOXKZFMIA-RRKCRQDMSA-N -1 0 199.206 -0.388 20 0 ABADRM O=C(N[C@H]1CCOC1)[C@H]1C[C@H]1C(=O)[O-] 250802906 344841336 /nfs/dbraw/zinc/84/13/36/344841336.db2.gz BUCMNFOXKZFMIA-LYFYHCNISA-N -1 0 199.206 -0.388 20 0 ABADRM O=C([O-])[C@@H]1[C@H]2CCS(=O)(=O)C[C@H]21 250862956 344842473 /nfs/dbraw/zinc/84/24/73/344842473.db2.gz QQOJHMJJFAOOFW-KVQBGUIXSA-N -1 0 190.220 -0.248 20 0 ABADRM O=C([O-])[C@@H]1[C@@H]2CCS(=O)(=O)C[C@@H]21 250862959 344842485 /nfs/dbraw/zinc/84/24/85/344842485.db2.gz QQOJHMJJFAOOFW-NGJCXOISSA-N -1 0 190.220 -0.248 20 0 ABADRM O=C([O-])C(=O)N1CCC(F)(F)C1 259486715 344949298 /nfs/dbraw/zinc/94/92/98/344949298.db2.gz MVUDRBLGLYEFGO-UHFFFAOYSA-N -1 0 179.122 -0.061 20 0 ABADRM CCOC(=O)CCNC(=O)C(=O)[O-] 259903919 344951620 /nfs/dbraw/zinc/95/16/20/344951620.db2.gz BMBSBRPSURAWGI-UHFFFAOYSA-N -1 0 189.167 -0.860 20 0 ABADRM COC(=O)c1cc(=O)[n-]c(OC)n1 260639406 344953593 /nfs/dbraw/zinc/95/35/93/344953593.db2.gz DFGZGYRKWKLUGH-UHFFFAOYSA-N -1 0 184.151 -0.023 20 0 ABADRM O=C([O-])[C@@]1(CO)CCCOC1 300764617 344992523 /nfs/dbraw/zinc/99/25/23/344992523.db2.gz OAZPKHIANXUHBV-SSDOTTSWSA-N -1 0 160.169 -0.140 20 0 ABADRM O=C([O-])[C@]1(CO)CCCOC1 300764619 344992672 /nfs/dbraw/zinc/99/26/72/344992672.db2.gz OAZPKHIANXUHBV-ZETCQYMHSA-N -1 0 160.169 -0.140 20 0 ABADRM Cc1cc(NC(=O)C(=O)[O-])nn1C 300901608 345010668 /nfs/dbraw/zinc/01/06/68/345010668.db2.gz CWEWFHDZZSWHFZ-UHFFFAOYSA-N -1 0 183.167 -0.248 20 0 ABADRM COc1cc(NC(=O)C(=O)[O-])nn1C 300980295 345021451 /nfs/dbraw/zinc/02/14/51/345021451.db2.gz RWDZJHYATZCENP-UHFFFAOYSA-N -1 0 199.166 -0.548 20 0 ABADRM O=C([O-])c1noc(CO)n1 306152167 345042931 /nfs/dbraw/zinc/04/29/31/345042931.db2.gz AHJUSIDSOJSPRT-UHFFFAOYSA-N -1 0 144.086 -0.740 20 0 ABADRM CO[N-]C(=O)C1(OC)CCOCC1 306153517 345044095 /nfs/dbraw/zinc/04/40/95/345044095.db2.gz AVKYZFBDIRPKML-UHFFFAOYSA-N -1 0 189.211 -0.140 20 0 ABADRM Cn1ncc([C@H]([NH3+])CC(=O)[O-])n1 306159095 345049447 /nfs/dbraw/zinc/04/94/47/345049447.db2.gz OVMGEYIGJXKEPT-SCSAIBSYSA-N -1 0 170.172 -0.710 20 0 ABADRM CC(=O)N1C[C@@H](C(=O)[O-])O[C@H](C)C1 306161516 345052272 /nfs/dbraw/zinc/05/22/72/345052272.db2.gz GDHGKDZDTLSKCV-VDTYLAMSSA-N -1 0 187.195 -0.293 20 0 ABADRM CC(=O)N1C[C@@H](C)O[C@@H](C(=O)[O-])C1 306161510 345052704 /nfs/dbraw/zinc/05/27/04/345052704.db2.gz GDHGKDZDTLSKCV-IYSWYEEDSA-N -1 0 187.195 -0.293 20 0 ABADRM C[C@@H]1C[C@H]1C(=O)[N-]S(C)(=O)=O 306190843 345080894 /nfs/dbraw/zinc/08/08/94/345080894.db2.gz GOWCEHJDQUFRJQ-RFZPGFLSSA-N -1 0 177.225 -0.282 20 0 ABADRM O=C([O-])C(=O)N[C@@H]1CC[C@@H]2C[C@@H]21 306193452 345083462 /nfs/dbraw/zinc/08/34/62/345083462.db2.gz LDSYVAKDLCQTRK-NGJCXOISSA-N -1 0 169.180 -0.014 20 0 ABADRM O=C([O-])C(=O)N[C@@H]1CC[C@H]2C[C@H]21 306193451 345083540 /nfs/dbraw/zinc/08/35/40/345083540.db2.gz LDSYVAKDLCQTRK-KVQBGUIXSA-N -1 0 169.180 -0.014 20 0 ABADRM CO[N-]C(=O)C(C)(C)C(N)=O 306219954 345112705 /nfs/dbraw/zinc/11/27/05/345112705.db2.gz NPOOEFVZYHUGNB-UHFFFAOYSA-N -1 0 160.173 -0.825 20 0 ABADRM CO[N-]C(=O)CC1OCCO1 306227436 345120708 /nfs/dbraw/zinc/12/07/08/345120708.db2.gz WPPVBYCVKGCAJK-UHFFFAOYSA-N -1 0 161.157 -0.573 20 0 ABADRM CCO[N-]C(=O)[C@@H]1CCC(=O)N1C 306238374 345131747 /nfs/dbraw/zinc/13/17/47/345131747.db2.gz IUCUHABXUKEJDT-LURJTMIESA-N -1 0 186.211 -0.325 20 0 ABADRM O=C([N-]N1CCCNC1=O)C(F)F 306246914 345138791 /nfs/dbraw/zinc/13/87/91/345138791.db2.gz ORTXMTTTWITWTM-UHFFFAOYSA-N -1 0 193.153 -0.302 20 0 ABADRM O=C(N[C@@H]1CC[C@H]1O)c1cn[nH]n1 306248700 345140318 /nfs/dbraw/zinc/14/03/18/345140318.db2.gz XSWRVVLWIMJYHK-INEUFUBQSA-N -1 0 182.183 -0.942 20 0 ABADRM CCO[N-]C(=O)[C@H]1NC(=O)O[C@H]1C 306254898 345146339 /nfs/dbraw/zinc/14/63/39/345146339.db2.gz WSIDCBVJQCPORO-WHFBIAKZSA-N -1 0 188.183 -0.449 20 0 ABADRM CCO[N-]C(=O)[C@@H]1NC(=O)O[C@@H]1C 306254896 345146413 /nfs/dbraw/zinc/14/64/13/345146413.db2.gz WSIDCBVJQCPORO-RFZPGFLSSA-N -1 0 188.183 -0.449 20 0 ABADRM CCO[N-]C(=O)[C@@H]1NC(=O)O[C@H]1C 306254894 345146468 /nfs/dbraw/zinc/14/64/68/345146468.db2.gz WSIDCBVJQCPORO-CRCLSJGQSA-N -1 0 188.183 -0.449 20 0 ABADRM Cn1cc([C@H](F)C(=O)[O-])nn1 306307842 345187182 /nfs/dbraw/zinc/18/71/82/345187182.db2.gz PIDFDMMDNZUMOC-BYPYZUCNSA-N -1 0 159.120 -0.090 20 0 ABADRM Cn1cc([C@@H](F)C(=O)[O-])nn1 306307844 345187498 /nfs/dbraw/zinc/18/74/98/345187498.db2.gz PIDFDMMDNZUMOC-SCSAIBSYSA-N -1 0 159.120 -0.090 20 0 ABADRM CC1(C)COC[C@@H]1NC(=O)C(=O)[O-] 306331009 345207946 /nfs/dbraw/zinc/20/79/46/345207946.db2.gz PENVXQRMUKHZEI-YFKPBYRVSA-N -1 0 187.195 -0.388 20 0 ABADRM CC1(C)COC[C@H]1NC(=O)C(=O)[O-] 306331002 345208006 /nfs/dbraw/zinc/20/80/06/345208006.db2.gz PENVXQRMUKHZEI-RXMQYKEDSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@@H](O)CNc1ncc(C(=O)[O-])cn1 306331006 345208235 /nfs/dbraw/zinc/20/82/35/345208235.db2.gz FVMUUPZYSDEHKI-RXMQYKEDSA-N -1 0 197.194 -0.033 20 0 ABADRM C[C@H](O)CNc1ncc(C(=O)[O-])cn1 306331007 345208238 /nfs/dbraw/zinc/20/82/38/345208238.db2.gz FVMUUPZYSDEHKI-YFKPBYRVSA-N -1 0 197.194 -0.033 20 0 ABADRM Cc1c(N)ccc(=O)n1CC(=O)[O-] 306337246 345213231 /nfs/dbraw/zinc/21/32/31/345213231.db2.gz UFUTVNWSYNJDNZ-UHFFFAOYSA-N -1 0 182.179 -0.176 20 0 ABADRM CC1(NC(=O)c2nc(=O)[nH][n-]2)CC1 306344753 345218822 /nfs/dbraw/zinc/21/88/22/345218822.db2.gz OLWSKKNDBWVKBL-UHFFFAOYSA-N -1 0 182.183 -0.620 20 0 ABADRM O=C([O-])C(=O)N[C@@H]1CCC[C@H]1O 306352677 345224952 /nfs/dbraw/zinc/22/49/52/345224952.db2.gz ZTUIGXMTRHVEMK-RFZPGFLSSA-N -1 0 173.168 -0.899 20 0 ABADRM O=C([O-])C(=O)N[C@H]1CCC[C@@H]1O 306352691 345225086 /nfs/dbraw/zinc/22/50/86/345225086.db2.gz ZTUIGXMTRHVEMK-WHFBIAKZSA-N -1 0 173.168 -0.899 20 0 ABADRM Cc1ccc(S([O-])=CC(N)=O)nc1 306352945 345225465 /nfs/dbraw/zinc/22/54/65/345225465.db2.gz PMRXDJRJELWJAA-CYBMUJFWSA-N -1 0 198.247 -0.017 20 0 ABADRM Cc1ccc(S([O-])=CC(N)=O)nc1 306352948 345225681 /nfs/dbraw/zinc/22/56/81/345225681.db2.gz PMRXDJRJELWJAA-ZDUSSCGKSA-N -1 0 198.247 -0.017 20 0 ABADRM C[C@H]1C[C@@H]1C(=O)[N-]S(C)(=O)=O 306353906 345226042 /nfs/dbraw/zinc/22/60/42/345226042.db2.gz GOWCEHJDQUFRJQ-WHFBIAKZSA-N -1 0 177.225 -0.282 20 0 ABADRM CC(C)(F)C(=O)NCC(=O)[O-] 306370719 345238957 /nfs/dbraw/zinc/23/89/57/345238957.db2.gz NOZAEKRZWMVKBC-UHFFFAOYSA-N -1 0 163.148 -0.065 20 0 ABADRM C[C@H]1C[C@@H](O)CN1C(=O)C(=O)[O-] 306382675 345247859 /nfs/dbraw/zinc/24/78/59/345247859.db2.gz PNJOSOPRHJTXFG-CRCLSJGQSA-N -1 0 173.168 -0.947 20 0 ABADRM C[C@@H]1C[C@@H](O)CN1C(=O)C(=O)[O-] 306382676 345248414 /nfs/dbraw/zinc/24/84/14/345248414.db2.gz PNJOSOPRHJTXFG-RFZPGFLSSA-N -1 0 173.168 -0.947 20 0 ABADRM C[C@@H]1C[C@H](O)CN1C(=O)C(=O)[O-] 306382677 345248495 /nfs/dbraw/zinc/24/84/95/345248495.db2.gz PNJOSOPRHJTXFG-UHNVWZDZSA-N -1 0 173.168 -0.947 20 0 ABADRM C[C@H]1C[C@H](O)CN1C(=O)C(=O)[O-] 306382678 345248607 /nfs/dbraw/zinc/24/86/07/345248607.db2.gz PNJOSOPRHJTXFG-WHFBIAKZSA-N -1 0 173.168 -0.947 20 0 ABADRM Cn1nc(Cn2ccnc2)[n-]c1=O 306395719 345257445 /nfs/dbraw/zinc/25/74/45/345257445.db2.gz HFIGZHQBWTUKLE-UHFFFAOYSA-N -1 0 179.183 -0.647 20 0 ABADRM O=C([O-])[C@H](O)Cc1csnn1 306411608 345270953 /nfs/dbraw/zinc/27/09/53/345270953.db2.gz KPNZFRBSWWGXEO-SCSAIBSYSA-N -1 0 174.181 -0.474 20 0 ABADRM CC1(C)OCC[C@@H]1NC(=O)C(=O)[O-] 306406536 345266301 /nfs/dbraw/zinc/26/63/01/345266301.db2.gz DBMDOULRSYFDKC-YFKPBYRVSA-N -1 0 187.195 -0.245 20 0 ABADRM CC1(C)OCC[C@H]1NC(=O)C(=O)[O-] 306406535 345266464 /nfs/dbraw/zinc/26/64/64/345266464.db2.gz DBMDOULRSYFDKC-RXMQYKEDSA-N -1 0 187.195 -0.245 20 0 ABADRM O=C1CN=C([N-]C(=O)C(F)(F)F)N1 306410346 345269890 /nfs/dbraw/zinc/26/98/90/345269890.db2.gz ZUQYBABHFGYTKV-UHFFFAOYSA-N -1 0 195.100 -0.849 20 0 ABADRM O=C([O-])[C@@H](O)Cc1csnn1 306411607 345270886 /nfs/dbraw/zinc/27/08/86/345270886.db2.gz KPNZFRBSWWGXEO-BYPYZUCNSA-N -1 0 174.181 -0.474 20 0 ABADRM Cn1cc(C(F)(F)C(=O)[O-])nn1 306421114 345278625 /nfs/dbraw/zinc/27/86/25/345278625.db2.gz YQHJANLQGUNASI-UHFFFAOYSA-N -1 0 177.110 -0.009 20 0 ABADRM CCC(=O)Nc1n[nH]nc1C(N)=O 306441158 345302154 /nfs/dbraw/zinc/30/21/54/345302154.db2.gz LBUFUKNPCCKINN-UHFFFAOYSA-N -1 0 183.171 -0.748 20 0 ABADRM CO[N-]C(=O)CC1OCCCO1 306441860 345302631 /nfs/dbraw/zinc/30/26/31/345302631.db2.gz PAAMISBFIRBHHC-UHFFFAOYSA-N -1 0 175.184 -0.183 20 0 ABADRM CO[N-]C(=O)C1(C)COC1 306476299 345342263 /nfs/dbraw/zinc/34/22/63/345342263.db2.gz VHWGVPCQXOBYPL-UHFFFAOYSA-N -1 0 145.158 -0.300 20 0 ABADRM O=C([O-])C(=O)N1CCO[C@H]2C[C@H]21 306455134 345315026 /nfs/dbraw/zinc/31/50/26/345315026.db2.gz QBEUSCGQQASOJU-UHNVWZDZSA-N -1 0 171.152 -0.929 20 0 ABADRM O=C([O-])CC(=O)N[C@H]1CCC[C@@H]1O 306466091 345326621 /nfs/dbraw/zinc/32/66/21/345326621.db2.gz KHHBVXVVAYGWFM-WDSKDSINSA-N -1 0 187.195 -0.509 20 0 ABADRM O=C([O-])CC(=O)N[C@@H]1CCC[C@H]1O 306466086 345326773 /nfs/dbraw/zinc/32/67/73/345326773.db2.gz KHHBVXVVAYGWFM-PHDIDXHHSA-N -1 0 187.195 -0.509 20 0 ABADRM Cc1nc([N-]S(C)(=O)=O)no1 306468124 345329191 /nfs/dbraw/zinc/32/91/91/345329191.db2.gz RUHCEZNWQKXDCZ-UHFFFAOYSA-N -1 0 177.185 -0.250 20 0 ABADRM CO[N-]C(=O)C1NN=C(C)C1=O 306483079 345351750 /nfs/dbraw/zinc/35/17/50/345351750.db2.gz OQVZIPHQVBSANZ-UHFFFAOYSA-N -1 0 171.156 -0.285 20 0 ABADRM CNC(=O)c1c(C)[n-]n(C)c1=O 306484297 345353235 /nfs/dbraw/zinc/35/32/35/345353235.db2.gz PPFWERUHTXVWKJ-YFKPBYRVSA-N -1 0 169.184 -0.804 20 0 ABADRM CNC(=O)c1c(C)[n-]n(C)c1=O 306484296 345353240 /nfs/dbraw/zinc/35/32/40/345353240.db2.gz PPFWERUHTXVWKJ-RXMQYKEDSA-N -1 0 169.184 -0.804 20 0 ABADRM CN(C(=O)C(=O)[O-])C1CC(O)C1 306494182 345367753 /nfs/dbraw/zinc/36/77/53/345367753.db2.gz XDZOTKOOAPJPJF-UHFFFAOYSA-N -1 0 173.168 -0.947 20 0 ABADRM CCc1[n-]n(C)c(=O)c1C(N)=O 306494630 345367940 /nfs/dbraw/zinc/36/79/40/345367940.db2.gz PIWDNOIGGCDJOR-RXMQYKEDSA-N -1 0 169.184 -0.674 20 0 ABADRM Cn1ncc(CN2CC(C(=O)[O-])C2)n1 306496282 345370192 /nfs/dbraw/zinc/37/01/92/345370192.db2.gz XGYALAUVWSAYOL-UHFFFAOYSA-N -1 0 196.210 -0.669 20 0 ABADRM CCO[N-]C(=O)[C@H]1CCCC(=O)N1 306521107 345392308 /nfs/dbraw/zinc/39/23/08/345392308.db2.gz MGGIIXKUNXGHGC-ZCFIWIBFSA-N -1 0 186.211 -0.277 20 0 ABADRM CCC(=O)NCc1n[nH]c(=O)[n-]1 306521541 345393047 /nfs/dbraw/zinc/39/30/47/345393047.db2.gz GFLGHMQNCRELSL-UHFFFAOYSA-N -1 0 170.172 -0.876 20 0 ABADRM C[C@@H](NC(=O)C(=O)[O-])C(C)(C)O 306521690 345393838 /nfs/dbraw/zinc/39/38/38/345393838.db2.gz GKJCGYTXZMMZID-SCSAIBSYSA-N -1 0 175.184 -0.653 20 0 ABADRM C[C@H](NC(=O)C(=O)[O-])C(C)(C)O 306521689 345393856 /nfs/dbraw/zinc/39/38/56/345393856.db2.gz GKJCGYTXZMMZID-BYPYZUCNSA-N -1 0 175.184 -0.653 20 0 ABADRM Cc1n[nH]cc1NC(=O)C(=O)[O-] 306528343 345399811 /nfs/dbraw/zinc/39/98/11/345399811.db2.gz DRFDAHXJABJXBT-UHFFFAOYSA-N -1 0 169.140 -0.259 20 0 ABADRM O=C([O-])c1cnc(NCCO)nc1 306535602 345408305 /nfs/dbraw/zinc/40/83/05/345408305.db2.gz PTWODRXSMBNSMJ-UHFFFAOYSA-N -1 0 183.167 -0.421 20 0 ABADRM CC(=O)[N-]S(=O)(=O)c1cc[nH]n1 306553545 345428952 /nfs/dbraw/zinc/42/89/52/345428952.db2.gz DUFUXEMLSSZZFN-UHFFFAOYSA-N -1 0 189.196 -0.766 20 0 ABADRM C[C@@H]1C[C@@H]1C(=O)[N-]S(C)(=O)=O 306553456 345429059 /nfs/dbraw/zinc/42/90/59/345429059.db2.gz GOWCEHJDQUFRJQ-UHNVWZDZSA-N -1 0 177.225 -0.282 20 0 ABADRM O=C([O-])C(=O)N[C@H]1C[C@@H]2C[C@@H]2C1 306592482 345469572 /nfs/dbraw/zinc/46/95/72/345469572.db2.gz WLFDJPBPATZTIW-FPFOFBBKSA-N -1 0 169.180 -0.014 20 0 ABADRM O=C([O-])C(=O)NCc1ncccc1F 306600360 345476457 /nfs/dbraw/zinc/47/64/57/345476457.db2.gz SVINYKJYJHOISF-UHFFFAOYSA-N -1 0 198.153 -0.079 20 0 ABADRM Cc1cc(NC(=O)C(=O)[O-])n[nH]1 306631697 345501414 /nfs/dbraw/zinc/50/14/14/345501414.db2.gz OBRZOKKXCYGJCX-UHFFFAOYSA-N -1 0 169.140 -0.259 20 0 ABADRM CO[N-]C(=O)C(=O)c1cccn1C 306642234 345510182 /nfs/dbraw/zinc/51/01/82/345510182.db2.gz SDKVMLNTFGNPRE-UHFFFAOYSA-N -1 0 182.179 -0.115 20 0 ABADRM CC(=O)Nc1ccn(CC(=O)[O-])n1 306649787 345517127 /nfs/dbraw/zinc/51/71/27/345517127.db2.gz CWFBCDWEKXVIEK-UHFFFAOYSA-N -1 0 183.167 -0.074 20 0 ABADRM O=C([O-])[C@@H](F)C1(O)CSC1 306654606 345520205 /nfs/dbraw/zinc/52/02/05/345520205.db2.gz JUTJBRVJDPASGE-GSVOUGTGSA-N -1 0 166.173 -0.113 20 0 ABADRM O=C([O-])[C@H](F)C1(O)CSC1 306654607 345520526 /nfs/dbraw/zinc/52/05/26/345520526.db2.gz JUTJBRVJDPASGE-VKHMYHEASA-N -1 0 166.173 -0.113 20 0 ABADRM O=C([O-])C(=O)N[C@@H]1CCCOCC1 306666018 345528923 /nfs/dbraw/zinc/52/89/23/345528923.db2.gz UQWWLIAOFSBTFL-ZCFIWIBFSA-N -1 0 187.195 -0.244 20 0 ABADRM O=C([O-])C(=O)N[C@H]1CCCOCC1 306665917 345529100 /nfs/dbraw/zinc/52/91/00/345529100.db2.gz UQWWLIAOFSBTFL-LURJTMIESA-N -1 0 187.195 -0.244 20 0 ABADRM CO[N-]C(=O)C1(O)CCSCC1 306684803 345546492 /nfs/dbraw/zinc/54/64/92/345546492.db2.gz BOTRCUQVHNXZGQ-UHFFFAOYSA-N -1 0 191.252 -0.078 20 0 ABADRM C[C@@H]1C[C@H](O)CN(C(=O)C(=O)[O-])C1 306688673 345548351 /nfs/dbraw/zinc/54/83/51/345548351.db2.gz NDYZTKPQGUXKNR-RITPCOANSA-N -1 0 187.195 -0.700 20 0 ABADRM CC(F)(F)C(=O)NCC(=O)[O-] 306703413 345557286 /nfs/dbraw/zinc/55/72/86/345557286.db2.gz BXMZZOKCXGCHLG-UHFFFAOYSA-N -1 0 167.111 -0.158 20 0 ABADRM C[C@@H](CO)Nc1ncc(C(=O)[O-])cn1 306711409 345564552 /nfs/dbraw/zinc/56/45/52/345564552.db2.gz NIXYYTBTOIFEOX-YFKPBYRVSA-N -1 0 197.194 -0.033 20 0 ABADRM C[C@H](CO)Nc1ncc(C(=O)[O-])cn1 306711403 345564602 /nfs/dbraw/zinc/56/46/02/345564602.db2.gz NIXYYTBTOIFEOX-RXMQYKEDSA-N -1 0 197.194 -0.033 20 0 ABADRM CCO[N-]C(=O)[C@H]1CCC(=O)N1C 306780481 345609918 /nfs/dbraw/zinc/60/99/18/345609918.db2.gz IUCUHABXUKEJDT-ZCFIWIBFSA-N -1 0 186.211 -0.325 20 0 ABADRM C[C@@H](CF)NC(=O)C(=O)[O-] 306804982 345625435 /nfs/dbraw/zinc/62/54/35/345625435.db2.gz ZFWNLEGRLGSVDY-VKHMYHEASA-N -1 0 149.121 -0.455 20 0 ABADRM Cn1cnnc1[C@H](F)C(=O)[O-] 306826774 345641238 /nfs/dbraw/zinc/64/12/38/345641238.db2.gz FZOHKEBXPGYWRZ-VKHMYHEASA-N -1 0 159.120 -0.090 20 0 ABADRM Cn1cnnc1[C@@H](F)C(=O)[O-] 306826773 345641454 /nfs/dbraw/zinc/64/14/54/345641454.db2.gz FZOHKEBXPGYWRZ-GSVOUGTGSA-N -1 0 159.120 -0.090 20 0 ABADRM CC(=O)N1CC(C)(C(=O)[O-])C1 306829059 345643338 /nfs/dbraw/zinc/64/33/38/345643338.db2.gz GRSLYHBOLCCAGY-UHFFFAOYSA-N -1 0 157.169 -0.061 20 0 ABADRM CO[N-]C(=O)[C@H]1CCCC(=O)N1 306859515 345662932 /nfs/dbraw/zinc/66/29/32/345662932.db2.gz CVHOXPYSNWGDKS-RXMQYKEDSA-N -1 0 172.184 -0.667 20 0 ABADRM Cc1nccn1Cc1n[nH]c(=O)[n-]1 306883218 345680141 /nfs/dbraw/zinc/68/01/41/345680141.db2.gz OPJNPVULUDLCAM-UHFFFAOYSA-N -1 0 179.183 -0.349 20 0 ABADRM O=C([O-])C(=O)NCCF 306883862 345680815 /nfs/dbraw/zinc/68/08/15/345680815.db2.gz PMZGQVHLBRDTFA-UHFFFAOYSA-N -1 0 135.094 -0.843 20 0 ABADRM CO[C@@H]1C[N@@H+]([C@H](C)C(=O)[O-])C[C@H]1O 306903205 345692380 /nfs/dbraw/zinc/69/23/80/345692380.db2.gz RRDJPEJVQXUDLQ-FSDSQADBSA-N -1 0 189.211 -0.849 20 0 ABADRM CO[C@@H]1C[N@@H+]([C@@H](C)C(=O)[O-])C[C@H]1O 306903206 345692568 /nfs/dbraw/zinc/69/25/68/345692568.db2.gz RRDJPEJVQXUDLQ-RRKCRQDMSA-N -1 0 189.211 -0.849 20 0 ABADRM C/C=C/CNC(=O)C(=O)[O-] 306943715 345710611 /nfs/dbraw/zinc/71/06/11/345710611.db2.gz JETRRMBOIFJQBN-NSCUHMNNSA-N -1 0 143.142 -0.237 20 0 ABADRM O=C([O-])C(=O)NCc1cc[nH]c(=O)c1 306979002 345731032 /nfs/dbraw/zinc/73/10/32/345731032.db2.gz BHOSZJNCYNFCPX-UHFFFAOYSA-N -1 0 196.162 -0.512 20 0 ABADRM C[C@@H]1[C@H](O)CCCN1C(=O)C(=O)[O-] 306998460 345742033 /nfs/dbraw/zinc/74/20/33/345742033.db2.gz BSJYZBDIMPJUJZ-PHDIDXHHSA-N -1 0 187.195 -0.557 20 0 ABADRM C[C@H]1[C@@H](O)CCCN1C(=O)C(=O)[O-] 306998462 345742070 /nfs/dbraw/zinc/74/20/70/345742070.db2.gz BSJYZBDIMPJUJZ-WDSKDSINSA-N -1 0 187.195 -0.557 20 0 ABADRM C[C@@H]1[C@@H](O)CCCN1C(=O)C(=O)[O-] 306998461 345742130 /nfs/dbraw/zinc/74/21/30/345742130.db2.gz BSJYZBDIMPJUJZ-RITPCOANSA-N -1 0 187.195 -0.557 20 0 ABADRM CC1(C)[C@@H](NC(=O)C(=O)[O-])C[C@H]1O 307007808 345748427 /nfs/dbraw/zinc/74/84/27/345748427.db2.gz GYRCMYMJBHNSFR-CRCLSJGQSA-N -1 0 187.195 -0.653 20 0 ABADRM CC1(C)[C@@H](O)C[C@@H]1NC(=O)C(=O)[O-] 307007842 345748446 /nfs/dbraw/zinc/74/84/46/345748446.db2.gz GYRCMYMJBHNSFR-WHFBIAKZSA-N -1 0 187.195 -0.653 20 0 ABADRM CC1(C)[C@@H](O)C[C@H]1NC(=O)C(=O)[O-] 307007831 345748511 /nfs/dbraw/zinc/74/85/11/345748511.db2.gz GYRCMYMJBHNSFR-UHNVWZDZSA-N -1 0 187.195 -0.653 20 0 ABADRM CC1(C)[C@H](O)C[C@H]1NC(=O)C(=O)[O-] 307007820 345748520 /nfs/dbraw/zinc/74/85/20/345748520.db2.gz GYRCMYMJBHNSFR-RFZPGFLSSA-N -1 0 187.195 -0.653 20 0 ABADRM C[C@@H]1COCCCN1C(=O)C(=O)[O-] 307008273 345748861 /nfs/dbraw/zinc/74/88/61/345748861.db2.gz HBZSNEBSCBBWKX-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM C[C@H]1COCCCN1C(=O)C(=O)[O-] 307008272 345749220 /nfs/dbraw/zinc/74/92/20/345749220.db2.gz HBZSNEBSCBBWKX-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM C[C@@H]1CC[C@H](O)CN1C(=O)C(=O)[O-] 307009487 345749594 /nfs/dbraw/zinc/74/95/94/345749594.db2.gz IKKVYDUPCNQCCN-RITPCOANSA-N -1 0 187.195 -0.557 20 0 ABADRM O=C(NCCF)c1cn[nH]n1 307009219 345749624 /nfs/dbraw/zinc/74/96/24/345749624.db2.gz HUWFZFZNXCAYBM-UHFFFAOYSA-N -1 0 158.136 -0.496 20 0 ABADRM C[C@H]1CC[C@@H](O)CN1C(=O)C(=O)[O-] 307009298 345749798 /nfs/dbraw/zinc/74/97/98/345749798.db2.gz IKKVYDUPCNQCCN-NTSWFWBYSA-N -1 0 187.195 -0.557 20 0 ABADRM C[C@@H]1CC[C@@H](O)CN1C(=O)C(=O)[O-] 307009486 345749806 /nfs/dbraw/zinc/74/98/06/345749806.db2.gz IKKVYDUPCNQCCN-PHDIDXHHSA-N -1 0 187.195 -0.557 20 0 ABADRM C[C@H]1CC[C@H](O)CN1C(=O)C(=O)[O-] 307009488 345749811 /nfs/dbraw/zinc/74/98/11/345749811.db2.gz IKKVYDUPCNQCCN-WDSKDSINSA-N -1 0 187.195 -0.557 20 0 ABADRM COC1(C)CN(C(=O)C(=O)[O-])C1 307012205 345751846 /nfs/dbraw/zinc/75/18/46/345751846.db2.gz KOKKYIAMGHVRDR-UHFFFAOYSA-N -1 0 173.168 -0.682 20 0 ABADRM CCc1[n-]n(C)c(=O)c1C(=O)NC 307049477 345777830 /nfs/dbraw/zinc/77/78/30/345777830.db2.gz CQIFWXDPZLIXFR-ZCFIWIBFSA-N -1 0 183.211 -0.413 20 0 ABADRM CCc1[n-]n(C)c(=O)c1C(=O)NC 307049476 345778207 /nfs/dbraw/zinc/77/82/07/345778207.db2.gz CQIFWXDPZLIXFR-LURJTMIESA-N -1 0 183.211 -0.413 20 0 ABADRM CC1(C)CN(C(=O)C(=O)[O-])C[C@H]1O 307049661 345778550 /nfs/dbraw/zinc/77/85/50/345778550.db2.gz GXJQOMKXUAVSAN-RXMQYKEDSA-N -1 0 187.195 -0.700 20 0 ABADRM CC1(C)CN(C(=O)C(=O)[O-])C[C@@H]1O 307049662 345778809 /nfs/dbraw/zinc/77/88/09/345778809.db2.gz GXJQOMKXUAVSAN-YFKPBYRVSA-N -1 0 187.195 -0.700 20 0 ABADRM CO[N-]C(=O)[C@@H]1NC(=O)O[C@@H]1C 307052776 345780512 /nfs/dbraw/zinc/78/05/12/345780512.db2.gz JZRIJRYCLMWHPO-QWWZWVQMSA-N -1 0 174.156 -0.839 20 0 ABADRM CO[N-]C(=O)[C@H]1NC(=O)O[C@H]1C 307052767 345780792 /nfs/dbraw/zinc/78/07/92/345780792.db2.gz JZRIJRYCLMWHPO-IMJSIDKUSA-N -1 0 174.156 -0.839 20 0 ABADRM CO[N-]C(=O)[C@H]1NC(=O)O[C@@H]1C 307052761 345780817 /nfs/dbraw/zinc/78/08/17/345780817.db2.gz JZRIJRYCLMWHPO-DMTCNVIQSA-N -1 0 174.156 -0.839 20 0 ABADRM CO[N-]C(=O)[C@@H]1NC(=O)O[C@H]1C 307052772 345780855 /nfs/dbraw/zinc/78/08/55/345780855.db2.gz JZRIJRYCLMWHPO-IUYQGCFVSA-N -1 0 174.156 -0.839 20 0 ABADRM C[C@H]1C[C@@H](O)CN(C(=O)C(=O)[O-])C1 307088745 345803446 /nfs/dbraw/zinc/80/34/46/345803446.db2.gz NDYZTKPQGUXKNR-NTSWFWBYSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@H]1C[C@H](O)CN(C(=O)C(=O)[O-])C1 307088747 345803615 /nfs/dbraw/zinc/80/36/15/345803615.db2.gz NDYZTKPQGUXKNR-WDSKDSINSA-N -1 0 187.195 -0.700 20 0 ABADRM CC(=O)NC(C)(C)c1nc(=O)o[n-]1 307095949 345807610 /nfs/dbraw/zinc/80/76/10/345807610.db2.gz PBDKNXIWBXLDCI-UHFFFAOYSA-N -1 0 185.183 -0.266 20 0 ABADRM O=C([O-])C(=O)NCCCF 307121537 345821484 /nfs/dbraw/zinc/82/14/84/345821484.db2.gz UTCCMYJCCUXQIV-UHFFFAOYSA-N -1 0 149.121 -0.453 20 0 ABADRM CNC(=O)[C@@H]1CC[C@H]1C(=O)[O-] 307154291 345846949 /nfs/dbraw/zinc/84/69/49/345846949.db2.gz URHOXPCWJXGVHQ-RFZPGFLSSA-N -1 0 157.169 -0.157 20 0 ABADRM CNC(=O)[C@H]1CC[C@H]1C(=O)[O-] 307154290 345847194 /nfs/dbraw/zinc/84/71/94/345847194.db2.gz URHOXPCWJXGVHQ-CRCLSJGQSA-N -1 0 157.169 -0.157 20 0 ABADRM O=C(NC1CCC1)c1nc(=O)[nH][n-]1 307204181 345888655 /nfs/dbraw/zinc/88/86/55/345888655.db2.gz HZRAKBNPKXQZGS-UHFFFAOYSA-N -1 0 182.183 -0.620 20 0 ABADRM Cc1nc(Cc2nc(=O)o[n-]2)no1 307210876 345894316 /nfs/dbraw/zinc/89/43/16/345894316.db2.gz RUBIKIVHUXQSMM-UHFFFAOYSA-N -1 0 182.139 -0.355 20 0 ABADRM C[C@@H]1C[C@H](NC(=O)C(=O)[O-])[C@@H](C)O1 307214600 345895851 /nfs/dbraw/zinc/89/58/51/345895851.db2.gz ANEZXXGXOOELDH-PBXRRBTRSA-N -1 0 187.195 -0.247 20 0 ABADRM C[C@@H]1O[C@H](C)C[C@@H]1NC(=O)C(=O)[O-] 307214601 345896016 /nfs/dbraw/zinc/89/60/16/345896016.db2.gz ANEZXXGXOOELDH-SRQIZXRXSA-N -1 0 187.195 -0.247 20 0 ABADRM C[C@@H]1C[C@@H](NC(=O)C(=O)[O-])[C@@H](C)O1 307214596 345896067 /nfs/dbraw/zinc/89/60/67/345896067.db2.gz ANEZXXGXOOELDH-HSUXUTPPSA-N -1 0 187.195 -0.247 20 0 ABADRM C[C@@H]1O[C@H](C)C[C@H]1NC(=O)C(=O)[O-] 307214598 345896179 /nfs/dbraw/zinc/89/61/79/345896179.db2.gz ANEZXXGXOOELDH-NGJCXOISSA-N -1 0 187.195 -0.247 20 0 ABADRM Cn1cnnc1C(F)(F)C(=O)[O-] 307215146 345896694 /nfs/dbraw/zinc/89/66/94/345896694.db2.gz AXSGLDVKEDSGSO-UHFFFAOYSA-N -1 0 177.110 -0.009 20 0 ABADRM C[C@H]1[C@@H](C)OCCN1C(=O)C(=O)[O-] 307227397 345904600 /nfs/dbraw/zinc/90/46/00/345904600.db2.gz WOYRWIFHXIUNQP-NTSWFWBYSA-N -1 0 187.195 -0.293 20 0 ABADRM C[C@@H]1OCCN(C(=O)C(=O)[O-])[C@@H]1C 307227399 345904711 /nfs/dbraw/zinc/90/47/11/345904711.db2.gz WOYRWIFHXIUNQP-RITPCOANSA-N -1 0 187.195 -0.293 20 0 ABADRM C[C@H]1OCCN(C(=O)C(=O)[O-])[C@@H]1C 307227398 345904795 /nfs/dbraw/zinc/90/47/95/345904795.db2.gz WOYRWIFHXIUNQP-PHDIDXHHSA-N -1 0 187.195 -0.293 20 0 ABADRM C[C@H](CF)NC(=O)C(=O)[O-] 307229146 345906515 /nfs/dbraw/zinc/90/65/15/345906515.db2.gz ZFWNLEGRLGSVDY-GSVOUGTGSA-N -1 0 149.121 -0.455 20 0 ABADRM O=CNC1(CC(=O)[O-])CC1 307270100 345937731 /nfs/dbraw/zinc/93/77/31/345937731.db2.gz MVMVRYBPQSZPAV-UHFFFAOYSA-N -1 0 143.142 -0.260 20 0 ABADRM Cn1ncc([C@H](F)C(=O)[O-])n1 307396287 346016027 /nfs/dbraw/zinc/01/60/27/346016027.db2.gz QTWIMILDERKQHX-BYPYZUCNSA-N -1 0 159.120 -0.090 20 0 ABADRM NS(=O)(=O)c1cc(C(=O)[O-])no1 307338755 345980618 /nfs/dbraw/zinc/98/06/18/345980618.db2.gz QYYYUNIYHDWWFK-UHFFFAOYSA-N -1 0 192.152 -0.980 20 0 ABADRM C[C@@H]1CN([C@H](C)C(=O)[O-])CC(=O)N1 307339859 345981533 /nfs/dbraw/zinc/98/15/33/345981533.db2.gz UCPKSEFBYXSRKR-PHDIDXHHSA-N -1 0 186.211 -0.720 20 0 ABADRM C[C@H]1CN([C@@H](C)C(=O)[O-])CC(=O)N1 307339861 345981559 /nfs/dbraw/zinc/98/15/59/345981559.db2.gz UCPKSEFBYXSRKR-WDSKDSINSA-N -1 0 186.211 -0.720 20 0 ABADRM C[C@@H](C(=O)[O-])N1CC(=O)N[C@H](C)C1 307339860 345981571 /nfs/dbraw/zinc/98/15/71/345981571.db2.gz UCPKSEFBYXSRKR-RITPCOANSA-N -1 0 186.211 -0.720 20 0 ABADRM C[C@H]1CN([C@H](C)C(=O)[O-])CC(=O)N1 307339858 345981691 /nfs/dbraw/zinc/98/16/91/345981691.db2.gz UCPKSEFBYXSRKR-NTSWFWBYSA-N -1 0 186.211 -0.720 20 0 ABADRM Cc1nc(C)c(CNC(=O)C(=O)[O-])o1 307382409 346006914 /nfs/dbraw/zinc/00/69/14/346006914.db2.gz BRVVXXDKXBGPGK-UHFFFAOYSA-N -1 0 198.178 -0.008 20 0 ABADRM Cn1ncc([C@@H](F)C(=O)[O-])n1 307396288 346016007 /nfs/dbraw/zinc/01/60/07/346016007.db2.gz QTWIMILDERKQHX-SCSAIBSYSA-N -1 0 159.120 -0.090 20 0 ABADRM O=C([O-])C(=O)N[C@H]1[C@H]2CCC[C@H]21 307410408 346026585 /nfs/dbraw/zinc/02/65/85/346026585.db2.gz OSXMFVYGDUXEEJ-FPFOFBBKSA-N -1 0 169.180 -0.014 20 0 ABADRM O=C([O-])C(=O)N[C@@H]1[C@H]2CCC[C@H]21 307410405 346026877 /nfs/dbraw/zinc/02/68/77/346026877.db2.gz OSXMFVYGDUXEEJ-FMCRUOTFSA-N -1 0 169.180 -0.014 20 0 ABADRM O=C([O-])C(=O)NC1CC(F)(F)C1 307419291 346031060 /nfs/dbraw/zinc/03/10/60/346031060.db2.gz YFLMXGXZHGVUIK-UHFFFAOYSA-N -1 0 179.122 -0.015 20 0 ABADRM C[C@H]1COCCN(C(=O)C(=O)[O-])C1 307436272 346039004 /nfs/dbraw/zinc/03/90/04/346039004.db2.gz SUHUYQCICGGOBO-ZCFIWIBFSA-N -1 0 187.195 -0.434 20 0 ABADRM C[C@@H]1COCCN(C(=O)C(=O)[O-])C1 307436270 346039079 /nfs/dbraw/zinc/03/90/79/346039079.db2.gz SUHUYQCICGGOBO-LURJTMIESA-N -1 0 187.195 -0.434 20 0 ABADRM C[C@H](NC(=O)C(=O)[O-])c1ncnn1C 307464081 346055920 /nfs/dbraw/zinc/05/59/20/346055920.db2.gz HAPXBQYGLPSISM-BYPYZUCNSA-N -1 0 198.182 -0.923 20 0 ABADRM C[C@@H](NC(=O)C(=O)[O-])c1ncnn1C 307464082 346056266 /nfs/dbraw/zinc/05/62/66/346056266.db2.gz HAPXBQYGLPSISM-SCSAIBSYSA-N -1 0 198.182 -0.923 20 0 ABADRM O=C([O-])[C@H](O)C[C@@H]1CCOC1 307511025 346082911 /nfs/dbraw/zinc/08/29/11/346082911.db2.gz DBASSMZWMUSGNX-NTSWFWBYSA-N -1 0 160.169 -0.142 20 0 ABADRM C[C@]1(C(=O)NCC(=O)[O-])C[C@H]1F 307505379 346079391 /nfs/dbraw/zinc/07/93/91/346079391.db2.gz QLICPCUJSKGWTN-FBCQKBJTSA-N -1 0 175.159 -0.065 20 0 ABADRM C[C@]1(C(=O)NCC(=O)[O-])C[C@@H]1F 307505381 346079488 /nfs/dbraw/zinc/07/94/88/346079488.db2.gz QLICPCUJSKGWTN-FFWSUHOLSA-N -1 0 175.159 -0.065 20 0 ABADRM O=C(NCC1CC1)c1nc(=O)[nH][n-]1 307505904 346080033 /nfs/dbraw/zinc/08/00/33/346080033.db2.gz QTDFFOJBYGFXKK-UHFFFAOYSA-N -1 0 182.183 -0.762 20 0 ABADRM O=C([O-])[C@H]1CCN1C(=O)c1ccon1 307509312 346081778 /nfs/dbraw/zinc/08/17/78/346081778.db2.gz NUOVIRDPVBEJGA-ZCFIWIBFSA-N -1 0 196.162 -0.026 20 0 ABADRM O=C([O-])[C@@H]1CCN1C(=O)c1ccon1 307509303 346081809 /nfs/dbraw/zinc/08/18/09/346081809.db2.gz NUOVIRDPVBEJGA-LURJTMIESA-N -1 0 196.162 -0.026 20 0 ABADRM O=C([O-])[C@@H](O)C[C@@H]1CCOC1 307511028 346083009 /nfs/dbraw/zinc/08/30/09/346083009.db2.gz DBASSMZWMUSGNX-WDSKDSINSA-N -1 0 160.169 -0.142 20 0 ABADRM O=C([O-])[C@H](O)C[C@H]1CCOC1 307511026 346083012 /nfs/dbraw/zinc/08/30/12/346083012.db2.gz DBASSMZWMUSGNX-PHDIDXHHSA-N -1 0 160.169 -0.142 20 0 ABADRM O=C([O-])[C@@H](O)C[C@H]1CCOC1 307511027 346083122 /nfs/dbraw/zinc/08/31/22/346083122.db2.gz DBASSMZWMUSGNX-RITPCOANSA-N -1 0 160.169 -0.142 20 0 ABADRM C[C@H]1CC[C@@H]1NC(=O)C(=O)[O-] 307578502 346125224 /nfs/dbraw/zinc/12/52/24/346125224.db2.gz NWHZEYPIBREPDN-WHFBIAKZSA-N -1 0 157.169 -0.014 20 0 ABADRM C[C@H]1CC[C@H]1NC(=O)C(=O)[O-] 307578499 346125373 /nfs/dbraw/zinc/12/53/73/346125373.db2.gz NWHZEYPIBREPDN-CRCLSJGQSA-N -1 0 157.169 -0.014 20 0 ABADRM C[C@H](CO)Nc1cc(C(=O)[O-])ncn1 307587113 346130292 /nfs/dbraw/zinc/13/02/92/346130292.db2.gz RVZUIAFKWRIOGY-RXMQYKEDSA-N -1 0 197.194 -0.033 20 0 ABADRM C[C@@H](CO)Nc1cc(C(=O)[O-])ncn1 307587114 346130458 /nfs/dbraw/zinc/13/04/58/346130458.db2.gz RVZUIAFKWRIOGY-YFKPBYRVSA-N -1 0 197.194 -0.033 20 0 ABADRM C[C@H](NC(=O)C(=O)[O-])C(F)F 307633987 346159734 /nfs/dbraw/zinc/15/97/34/346159734.db2.gz OUJYMUOKYRHFOP-REOHCLBHSA-N -1 0 167.111 -0.159 20 0 ABADRM C[C@@H](NC(=O)C(=O)[O-])C(F)F 307633988 346160058 /nfs/dbraw/zinc/16/00/58/346160058.db2.gz OUJYMUOKYRHFOP-UWTATZPHSA-N -1 0 167.111 -0.159 20 0 ABADRM O=S(=O)(c1ncc[n-]1)N1CC=CC1 307634798 346160446 /nfs/dbraw/zinc/16/04/46/346160446.db2.gz UBGRRGDZVWPDIV-UHFFFAOYSA-N -1 0 199.235 -0.030 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N1CCC1 307653575 346167209 /nfs/dbraw/zinc/16/72/09/346167209.db2.gz URWJNUPJGDWCKO-YFKPBYRVSA-N -1 0 157.169 -0.061 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)N1CCC1 307653572 346167299 /nfs/dbraw/zinc/16/72/99/346167299.db2.gz URWJNUPJGDWCKO-RXMQYKEDSA-N -1 0 157.169 -0.061 20 0 ABADRM CCNC(=O)c1n[nH]c(=O)[n-]c1=O 307681276 346179900 /nfs/dbraw/zinc/17/99/00/346179900.db2.gz PQXNOLSAZKSJJU-UHFFFAOYSA-N -1 0 184.155 -0.968 20 0 ABADRM Cn1ncc(C(F)(F)C(=O)[O-])n1 307689399 346185041 /nfs/dbraw/zinc/18/50/41/346185041.db2.gz GMNMZQLDWWRBNV-UHFFFAOYSA-N -1 0 177.110 -0.009 20 0 ABADRM CCn1nccc1NC(=O)C(=O)[O-] 307711136 346197211 /nfs/dbraw/zinc/19/72/11/346197211.db2.gz SEGLBMUYVLFVPY-UHFFFAOYSA-N -1 0 183.167 -0.074 20 0 ABADRM O=C([O-])C(=O)N1CCC[C@@H](O)CC1 307738670 346212191 /nfs/dbraw/zinc/21/21/91/346212191.db2.gz XHORAVPALJXGJP-ZCFIWIBFSA-N -1 0 187.195 -0.556 20 0 ABADRM Cc1c(NC(=O)C(=O)[O-])cnn1C 307760423 346227334 /nfs/dbraw/zinc/22/73/34/346227334.db2.gz VTQVDOHTVZSRSS-UHFFFAOYSA-N -1 0 183.167 -0.248 20 0 ABADRM COC(=O)CN(C)[C@H](C)C(=O)[O-] 308171359 346266053 /nfs/dbraw/zinc/26/60/53/346266053.db2.gz WWTGOQIBDCCOSL-RXMQYKEDSA-N -1 0 175.184 -0.436 20 0 ABADRM COC1CN(C(=O)CCC(=O)[O-])C1 308205624 346269692 /nfs/dbraw/zinc/26/96/92/346269692.db2.gz HRQAMJVSYZSTFV-UHFFFAOYSA-N -1 0 187.195 -0.292 20 0 ABADRM CCOC(=O)CN(C)[C@H](C)C(=O)[O-] 308423205 346300856 /nfs/dbraw/zinc/30/08/56/346300856.db2.gz PLSNQDYGHLAQAE-ZCFIWIBFSA-N -1 0 189.211 -0.046 20 0 ABADRM CCOC(=O)CN(C)[C@@H](C)C(=O)[O-] 308423203 346300998 /nfs/dbraw/zinc/30/09/98/346300998.db2.gz PLSNQDYGHLAQAE-LURJTMIESA-N -1 0 189.211 -0.046 20 0 ABADRM CCCN(C)C(=O)c1nc(=O)[nH][n-]1 308453816 346304484 /nfs/dbraw/zinc/30/44/84/346304484.db2.gz FHCBXZXKJSGPCW-UHFFFAOYSA-N -1 0 184.199 -0.420 20 0 ABADRM Cc1cnn(CC(=O)NCC(=O)[O-])c1 308511617 346309707 /nfs/dbraw/zinc/30/97/07/346309707.db2.gz LEEOBIBARFHHKB-UHFFFAOYSA-N -1 0 197.194 -0.608 20 0 ABADRM CNC(=O)c1c(C(C)C)[n-]n(C)c1=O 334236160 346333741 /nfs/dbraw/zinc/33/37/41/346333741.db2.gz KZEDIXOUDSFLBH-LURJTMIESA-N -1 0 197.238 -0.167 20 0 ABADRM CNC(=O)c1c(C(C)C)[n-]n(C)c1=O 334236164 346333729 /nfs/dbraw/zinc/33/37/29/346333729.db2.gz KZEDIXOUDSFLBH-ZCFIWIBFSA-N -1 0 197.238 -0.167 20 0 ABADRM Cc1[n-]n(C)c(=O)c1C(=O)NC(C)C 336590805 346477954 /nfs/dbraw/zinc/47/79/54/346477954.db2.gz VMQSEUORRBKRLD-SSDOTTSWSA-N -1 0 197.238 -0.025 20 0 ABADRM Cc1[n-]n(C)c(=O)c1C(=O)NC(C)C 336590808 346478102 /nfs/dbraw/zinc/47/81/02/346478102.db2.gz VMQSEUORRBKRLD-ZETCQYMHSA-N -1 0 197.238 -0.025 20 0 ABADRM COC(=O)CN(CC(=O)[O-])C(C)C 379360090 346506465 /nfs/dbraw/zinc/50/64/65/346506465.db2.gz BLYIQGIINZJECJ-UHFFFAOYSA-N -1 0 189.211 -0.046 20 0 ABADRM CCN(CC(=O)OC)[C@H](C)C(=O)[O-] 379401777 346517283 /nfs/dbraw/zinc/51/72/83/346517283.db2.gz LMZZSPOTGAACNB-ZCFIWIBFSA-N -1 0 189.211 -0.046 20 0 ABADRM CCN(CC(=O)OC)[C@@H](C)C(=O)[O-] 379401776 346517439 /nfs/dbraw/zinc/51/74/39/346517439.db2.gz LMZZSPOTGAACNB-LURJTMIESA-N -1 0 189.211 -0.046 20 0 ABADRM COC(=O)C(C)(C)NC(=O)C(=O)[O-] 388247629 346548398 /nfs/dbraw/zinc/54/83/98/346548398.db2.gz UJANMSABWIOCJU-UHFFFAOYSA-N -1 0 189.167 -0.861 20 0 ABADRM CCOC(=O)[C@H](C)N(C)CC(=O)[O-] 388932348 346569712 /nfs/dbraw/zinc/56/97/12/346569712.db2.gz UREYYEJLZWDMNO-LURJTMIESA-N -1 0 189.211 -0.046 20 0 ABADRM O=C([O-])CNN=C1CCOC1 393461440 346577610 /nfs/dbraw/zinc/57/76/10/346577610.db2.gz KCDJYTXXNSDAKO-UHFFFAOYSA-N -1 0 158.157 -0.563 20 0 ABADRM C[C@@H](O)C[C@@H](C)CN=c1nn[n-]n1C 393681273 346580385 /nfs/dbraw/zinc/58/03/85/346580385.db2.gz CLPXTHABEYKQSA-RNFRBKRXSA-N -1 0 199.258 -0.549 20 0 ABADRM C[C@H](O)C[C@@H](C)CN=c1nn[n-]n1C 393681274 346580388 /nfs/dbraw/zinc/58/03/88/346580388.db2.gz CLPXTHABEYKQSA-RQJHMYQMSA-N -1 0 199.258 -0.549 20 0 ABADRM C[C@H](CN=c1nn[n-]n1C)C[C@@H](C)O 393681272 346580447 /nfs/dbraw/zinc/58/04/47/346580447.db2.gz CLPXTHABEYKQSA-NKWVEPMBSA-N -1 0 199.258 -0.549 20 0 ABADRM C[C@H](O)C[C@H](C)CN=c1nn[n-]n1C 393681271 346580633 /nfs/dbraw/zinc/58/06/33/346580633.db2.gz CLPXTHABEYKQSA-BQBZGAKWSA-N -1 0 199.258 -0.549 20 0 ABADRM CCCN(CC(=O)[O-])CC(=O)OC 393715055 346582398 /nfs/dbraw/zinc/58/23/98/346582398.db2.gz NQZIPLWAMHKJCL-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM CC(=O)N1C[C@H](O)C[C@@H](C(=O)[O-])C1 401817045 346618978 /nfs/dbraw/zinc/61/89/78/346618978.db2.gz AZKSRGHYQOWBSM-RNFRBKRXSA-N -1 0 187.195 -0.700 20 0 ABADRM CC(=O)N1C[C@@H](C(=O)[O-])C[C@@H](O)C1 401817044 346618915 /nfs/dbraw/zinc/61/89/15/346618915.db2.gz AZKSRGHYQOWBSM-NKWVEPMBSA-N -1 0 187.195 -0.700 20 0 ABADRM CC(=O)N1C[C@@H](O)C[C@@H](C(=O)[O-])C1 401817046 346619031 /nfs/dbraw/zinc/61/90/31/346619031.db2.gz AZKSRGHYQOWBSM-RQJHMYQMSA-N -1 0 187.195 -0.700 20 0 ABADRM CC(=O)N1C[C@@H](O)C[C@H](C(=O)[O-])C1 401817043 346619089 /nfs/dbraw/zinc/61/90/89/346619089.db2.gz AZKSRGHYQOWBSM-BQBZGAKWSA-N -1 0 187.195 -0.700 20 0 ABADRM N#CCN1C[C@@H](C(=O)[O-])C[C@@H](O)C1 401884705 346622468 /nfs/dbraw/zinc/62/24/68/346622468.db2.gz JXMHLUBPKSNXPK-NKWVEPMBSA-N -1 0 184.195 -0.723 20 0 ABADRM N#CCN1C[C@@H](O)C[C@@H](C(=O)[O-])C1 401884707 346622489 /nfs/dbraw/zinc/62/24/89/346622489.db2.gz JXMHLUBPKSNXPK-RQJHMYQMSA-N -1 0 184.195 -0.723 20 0 ABADRM N#CCN1C[C@H](O)C[C@@H](C(=O)[O-])C1 401884706 346622576 /nfs/dbraw/zinc/62/25/76/346622576.db2.gz JXMHLUBPKSNXPK-RNFRBKRXSA-N -1 0 184.195 -0.723 20 0 ABADRM N#CCN1C[C@@H](O)C[C@H](C(=O)[O-])C1 401884704 346622664 /nfs/dbraw/zinc/62/26/64/346622664.db2.gz JXMHLUBPKSNXPK-BQBZGAKWSA-N -1 0 184.195 -0.723 20 0 ABADRM C[C@H]1C[C@H](NC(=O)C(=O)[O-])CO1 402092025 346626951 /nfs/dbraw/zinc/62/69/51/346626951.db2.gz UJTAKUGPQNADCW-WHFBIAKZSA-N -1 0 173.168 -0.635 20 0 ABADRM C[C@H]1C[C@@H](NC(=O)C(=O)[O-])CO1 402092022 346627021 /nfs/dbraw/zinc/62/70/21/346627021.db2.gz UJTAKUGPQNADCW-CRCLSJGQSA-N -1 0 173.168 -0.635 20 0 ABADRM C[C@@H]1C[C@@H](N=c2nn[n-]n2C)CO1 402071232 346627041 /nfs/dbraw/zinc/62/70/41/346627041.db2.gz ZQEHRGFLOVRTHV-PHDIDXHHSA-N -1 0 183.215 -0.779 20 0 ABADRM C[C@@H]1C[C@@H](NC(=O)C(=O)[O-])CO1 402092023 346627084 /nfs/dbraw/zinc/62/70/84/346627084.db2.gz UJTAKUGPQNADCW-RFZPGFLSSA-N -1 0 173.168 -0.635 20 0 ABADRM C[C@@H]1C[C@H](NC(=O)C(=O)[O-])CO1 402092024 346627168 /nfs/dbraw/zinc/62/71/68/346627168.db2.gz UJTAKUGPQNADCW-UHNVWZDZSA-N -1 0 173.168 -0.635 20 0 ABADRM CN(CCO)c1cc(C(=O)[O-])ncn1 409429192 346688907 /nfs/dbraw/zinc/68/89/07/346688907.db2.gz DPUKLKVRFOFEFN-UHFFFAOYSA-N -1 0 197.194 -0.397 20 0 ABADRM O=C([O-])CN1CC(F)(F)C[C@H]1CO 409436427 346699989 /nfs/dbraw/zinc/69/99/89/346699989.db2.gz ZRVAFCGWIBUUEN-YFKPBYRVSA-N -1 0 195.165 -0.227 20 0 ABADRM O=C([O-])CN1CC(F)(F)C[C@@H]1CO 409436426 346700037 /nfs/dbraw/zinc/70/00/37/346700037.db2.gz ZRVAFCGWIBUUEN-RXMQYKEDSA-N -1 0 195.165 -0.227 20 0 ABADRM O=C([O-])CN1CCn2nccc2C1 409439242 346703003 /nfs/dbraw/zinc/70/30/03/346703003.db2.gz QNGSVYGSAZPRSC-UHFFFAOYSA-N -1 0 181.195 -0.217 20 0 ABADRM C[C@H]([NH3+])[C@@H](CCC(=O)[O-])C(=O)[O-] 584883076 346751183 /nfs/dbraw/zinc/75/11/83/346751183.db2.gz RBLKBSKKEPZGCM-CRCLSJGQSA-N -1 0 175.184 -0.101 20 0 ABADRM CCOCn1nnc(C(=O)[O-])c1N 584883249 346750925 /nfs/dbraw/zinc/75/09/25/346750925.db2.gz NXHOCXMQYORNGR-UHFFFAOYSA-N -1 0 186.171 -0.448 20 0 ABADRM C[C@@H]([NH3+])[C@@H](CCC(=O)[O-])C(=O)[O-] 584883081 346750945 /nfs/dbraw/zinc/75/09/45/346750945.db2.gz RBLKBSKKEPZGCM-RFZPGFLSSA-N -1 0 175.184 -0.101 20 0 ABADRM O=C([O-])CN1C(=O)O[C@H](C2CC2)C1=O 584883247 346751004 /nfs/dbraw/zinc/75/10/04/346751004.db2.gz NNTTUALSSHUVNW-ZCFIWIBFSA-N -1 0 199.162 -0.172 20 0 ABADRM C[C@H]([NH3+])[C@H](CCC(=O)[O-])C(=O)[O-] 584883083 346751027 /nfs/dbraw/zinc/75/10/27/346751027.db2.gz RBLKBSKKEPZGCM-WHFBIAKZSA-N -1 0 175.184 -0.101 20 0 ABADRM O=C([O-])CN1C(=O)OC2(CC2)C1=O 584883128 346751056 /nfs/dbraw/zinc/75/10/56/346751056.db2.gz AXYZSTRQZHDBTF-UHFFFAOYSA-N -1 0 185.135 -0.418 20 0 ABADRM O=C([O-])CN1C(=O)O[C@@H](C2CC2)C1=O 584883246 346751080 /nfs/dbraw/zinc/75/10/80/346751080.db2.gz NNTTUALSSHUVNW-LURJTMIESA-N -1 0 199.162 -0.172 20 0 ABADRM C[C@@H]([NH3+])[C@H](CCC(=O)[O-])C(=O)[O-] 584883082 346751107 /nfs/dbraw/zinc/75/11/07/346751107.db2.gz RBLKBSKKEPZGCM-UHNVWZDZSA-N -1 0 175.184 -0.101 20 0 ABADRM C[C@@H]1CCN(C(=O)c2n[nH]c(=O)[n-]2)C1 586759506 346762875 /nfs/dbraw/zinc/76/28/75/346762875.db2.gz FXTYGZNICZKHMI-RXMQYKEDSA-N -1 0 196.210 -0.008 20 0 ABADRM C[C@H]1CCN(C(=O)c2n[nH]c(=O)[n-]2)C1 586759507 346762887 /nfs/dbraw/zinc/76/28/87/346762887.db2.gz FXTYGZNICZKHMI-YFKPBYRVSA-N -1 0 196.210 -0.008 20 0 ABADRM Cc1noc(=NC(=O)c2c[nH]cn2)[n-]1 586752333 346763132 /nfs/dbraw/zinc/76/31/32/346763132.db2.gz BHMOAAIQQAQEMM-UHFFFAOYSA-N -1 0 193.166 -0.225 20 0 ABADRM CCO[C@@H](C)C(=O)NCc1nnn[n-]1 599334090 346903377 /nfs/dbraw/zinc/90/33/77/346903377.db2.gz CVPAUKLUCFPTRA-YFKPBYRVSA-N -1 0 199.214 -0.759 20 0 ABADRM CCO[C@H](C)C(=O)NCc1nnn[n-]1 599334089 346903684 /nfs/dbraw/zinc/90/36/84/346903684.db2.gz CVPAUKLUCFPTRA-RXMQYKEDSA-N -1 0 199.214 -0.759 20 0 ABADRM NC(=O)CCSCc1nnn[n-]1 600610877 346911583 /nfs/dbraw/zinc/91/15/83/346911583.db2.gz ZQSNMFIECNGSSO-UHFFFAOYSA-N -1 0 187.228 -0.692 20 0 ABADRM Cc1nc(C(=O)Nc2nnn[n-]2)c[nH]1 600954618 346917641 /nfs/dbraw/zinc/91/76/41/346917641.db2.gz ITOSRAUTLRYRKY-UHFFFAOYSA-N -1 0 193.170 -0.516 20 0 ABADRM C[C@@H](O)CSCCc1nn[nH]n1 603342263 346954532 /nfs/dbraw/zinc/95/45/32/346954532.db2.gz WUNKLQYSJLLTRK-RXMQYKEDSA-N -1 0 188.256 -0.144 20 0 ABADRM C[C@H](O)CSCCc1nn[nH]n1 603342264 346954544 /nfs/dbraw/zinc/95/45/44/346954544.db2.gz WUNKLQYSJLLTRK-YFKPBYRVSA-N -1 0 188.256 -0.144 20 0 ABADRM CCC(=O)NCCCc1n[nH]c(=O)[n-]1 608762778 347014086 /nfs/dbraw/zinc/01/40/86/347014086.db2.gz RCHAZEMHFHBXBI-UHFFFAOYSA-N -1 0 198.226 -0.031 20 0 ABADRM Cn1[n-]c(C(=O)N2CC(F)C2)cc1=O 613445678 347059215 /nfs/dbraw/zinc/05/92/15/347059215.db2.gz OYHNGMCSSBFHPQ-UHFFFAOYSA-N -1 0 199.185 -0.080 20 0 ABADRM Cn1[n-]c(C(=O)NCCF)cc1=O 614373073 347070536 /nfs/dbraw/zinc/07/05/36/347070536.db2.gz ISVIUITXEFDDSS-UHFFFAOYSA-N -1 0 187.174 -0.175 20 0 ABADRM Cc1noc(=NC(=O)c2cc[nH]n2)[n-]1 615711820 347083250 /nfs/dbraw/zinc/08/32/50/347083250.db2.gz GPRZFXYJHGKPRW-UHFFFAOYSA-N -1 0 193.166 -0.225 20 0 ABADRM NS(=O)(=O)[C@H]1CCN(C(=O)[O-])C1 616610265 347114799 /nfs/dbraw/zinc/11/47/99/347114799.db2.gz VVRWNBVZOHHNBV-BYPYZUCNSA-N -1 0 194.212 -0.973 20 0 ABADRM NS(=O)(=O)[C@@H]1CCN(C(=O)[O-])C1 616612192 347116120 /nfs/dbraw/zinc/11/61/20/347116120.db2.gz VVRWNBVZOHHNBV-SCSAIBSYSA-N -1 0 194.212 -0.973 20 0 ABADRM CC(=O)N1CC[C@@H](c2nnn[n-]2)C1 616612362 347117022 /nfs/dbraw/zinc/11/70/22/347117022.db2.gz TUEOXOALTPCHEK-ZCFIWIBFSA-N -1 0 181.199 -0.465 20 0 ABADRM CC(=O)N1CC[C@H](c2nnn[n-]2)C1 616612839 347117713 /nfs/dbraw/zinc/11/77/13/347117713.db2.gz TUEOXOALTPCHEK-LURJTMIESA-N -1 0 181.199 -0.465 20 0 ABADRM CC(=O)N1CCO[C@@H](c2nnn[n-]2)C1 616646992 347146883 /nfs/dbraw/zinc/14/68/83/347146883.db2.gz QWUSIXZUOPQLKN-ZCFIWIBFSA-N -1 0 197.198 -0.881 20 0 ABADRM CC(=O)N1CCO[C@H](c2nnn[n-]2)C1 616648659 347148601 /nfs/dbraw/zinc/14/86/01/347148601.db2.gz QWUSIXZUOPQLKN-LURJTMIESA-N -1 0 197.198 -0.881 20 0 ABADRM C[C@@H]1C[C@@H]1CNC(=O)c1n[nH]c(=O)[n-]1 617017915 347171318 /nfs/dbraw/zinc/17/13/18/347171318.db2.gz OUYPVGVOSILABE-RFZPGFLSSA-N -1 0 196.210 -0.104 20 0 ABADRM C[C@H]1C[C@@H]1CNC(=O)c1n[nH]c(=O)[n-]1 617017914 347171400 /nfs/dbraw/zinc/17/14/00/347171400.db2.gz OUYPVGVOSILABE-CRCLSJGQSA-N -1 0 196.210 -0.104 20 0 ABADRM C[C@H]1C[C@H]1CNC(=O)c1n[nH]c(=O)[n-]1 617017917 347172125 /nfs/dbraw/zinc/17/21/25/347172125.db2.gz OUYPVGVOSILABE-WHFBIAKZSA-N -1 0 196.210 -0.104 20 0 ABADRM CN(CC1CC1)C(=O)c1n[nH]c(=O)[n-]1 617026390 347172684 /nfs/dbraw/zinc/17/26/84/347172684.db2.gz ZPRWPVJQUKZEKB-UHFFFAOYSA-N -1 0 196.210 -0.008 20 0 ABADRM C[C@@H]1C[C@H]1CNC(=O)c1n[nH]c(=O)[n-]1 617017916 347172706 /nfs/dbraw/zinc/17/27/06/347172706.db2.gz OUYPVGVOSILABE-UHNVWZDZSA-N -1 0 196.210 -0.104 20 0 ABADRM CO[C@H]1C[C@H](NC(=O)c2cn[nH]n2)C1 629683315 347355647 /nfs/dbraw/zinc/35/56/47/347355647.db2.gz ACKMSIPHCIKLEP-IZLXSQMJSA-N -1 0 196.210 -0.288 20 0 ABADRM COC1CC(C(=O)NCC(=O)[O-])C1 630099832 347360045 /nfs/dbraw/zinc/36/00/45/347360045.db2.gz NZRGEESQHMZYPJ-UHFFFAOYSA-N -1 0 187.195 -0.388 20 0 ABADRM O=C([O-])CNC(=O)C12CC(C1)C2 630099737 347360135 /nfs/dbraw/zinc/36/01/35/347360135.db2.gz NEKZJZUNOGKMDP-UHFFFAOYSA-N -1 0 169.180 -0.013 20 0 ABADRM C[C@@H](NC(=O)c1cccnn1)C(=O)[O-] 630135321 347360140 /nfs/dbraw/zinc/36/01/40/347360140.db2.gz KRDHLXSSAPBBSD-RXMQYKEDSA-N -1 0 195.178 -0.321 20 0 ABADRM Cc1cc(C(=O)NCC(=O)[O-])cnn1 630100013 347360222 /nfs/dbraw/zinc/36/02/22/347360222.db2.gz PSOHZNNFHAMDLT-UHFFFAOYSA-N -1 0 195.178 -0.401 20 0 ABADRM O=C(NCc1nnn[n-]1)C1CSC1 631233271 347380157 /nfs/dbraw/zinc/38/01/57/347380157.db2.gz OIQFAIJQQIQVTN-UHFFFAOYSA-N -1 0 199.239 -0.821 20 0 ABADRM CCC[C@H](CCO)N=c1nn[n-]n1C 631428054 347382267 /nfs/dbraw/zinc/38/22/67/347382267.db2.gz ZIEANLKKIRNDSN-SSDOTTSWSA-N -1 0 199.258 -0.405 20 0 ABADRM CCC[C@@H](CCO)N=c1nn[n-]n1C 631428055 347382371 /nfs/dbraw/zinc/38/23/71/347382371.db2.gz ZIEANLKKIRNDSN-ZETCQYMHSA-N -1 0 199.258 -0.405 20 0 ABADRM CC(=O)Nc1c(C)[n-]n(C)c1=O 634583462 347414817 /nfs/dbraw/zinc/41/48/17/347414817.db2.gz XDCIWAARHTZGEV-LURJTMIESA-N -1 0 169.184 -0.661 20 0 ABADRM CC(=O)Nc1c(C)[n-]n(C)c1=O 634583463 347415009 /nfs/dbraw/zinc/41/50/09/347415009.db2.gz XDCIWAARHTZGEV-ZCFIWIBFSA-N -1 0 169.184 -0.661 20 0 ABADRM CCn1[n-]c(C)c(NC(C)=O)c1=O 634584446 347415569 /nfs/dbraw/zinc/41/55/69/347415569.db2.gz BZFBXKPWAYSJBO-SSDOTTSWSA-N -1 0 183.211 -0.271 20 0 ABADRM COCCn1[n-]c(COC)cc1=O 634596706 347419034 /nfs/dbraw/zinc/41/90/34/347419034.db2.gz OCWCBRJERFRNKK-UHFFFAOYSA-N -1 0 186.211 -0.133 20 0 ABADRM COCc1cc(=O)n([C@H](C)CO)[n-]1 634617462 347421193 /nfs/dbraw/zinc/42/11/93/347421193.db2.gz PIHNTYAKLTZGLS-ZCFIWIBFSA-N -1 0 186.211 -0.398 20 0 ABADRM COCc1cc(=O)n([C@@H](C)CO)[n-]1 634617461 347421359 /nfs/dbraw/zinc/42/13/59/347421359.db2.gz PIHNTYAKLTZGLS-LURJTMIESA-N -1 0 186.211 -0.398 20 0 ABADRM CC(=O)Nc1c(C)[n-]n(C2CC2)c1=O 634618323 347421834 /nfs/dbraw/zinc/42/18/34/347421834.db2.gz NBQLQAVZQZSVQA-QMMMGPOBSA-N -1 0 195.222 -0.128 20 0 ABADRM CC(=O)Nc1c(C)[n-]n(C2CC2)c1=O 634618322 347422158 /nfs/dbraw/zinc/42/21/58/347422158.db2.gz NBQLQAVZQZSVQA-MRVPVSSYSA-N -1 0 195.222 -0.128 20 0 ABADRM CC1(NC(=O)[C@@H]2C[C@@H]2C(=O)[O-])COC1 634947908 347428852 /nfs/dbraw/zinc/42/88/52/347428852.db2.gz ZYWGSNAHWODUCT-RITPCOANSA-N -1 0 199.206 -0.388 20 0 ABADRM CC1(NC(=O)CCC(=O)[O-])COC1 634947859 347429061 /nfs/dbraw/zinc/42/90/61/347429061.db2.gz YTRWVVOOXQYOBM-UHFFFAOYSA-N -1 0 187.195 -0.244 20 0 ABADRM CC1(NC(=O)[C@H]2C[C@H]2C(=O)[O-])COC1 634947906 347429297 /nfs/dbraw/zinc/42/92/97/347429297.db2.gz ZYWGSNAHWODUCT-NTSWFWBYSA-N -1 0 199.206 -0.388 20 0 ABADRM CCNC(=O)CCCc1nnn[n-]1 635069198 347437813 /nfs/dbraw/zinc/43/78/13/347437813.db2.gz NTBFRGDCHAYCPS-UHFFFAOYSA-N -1 0 183.215 -0.342 20 0 ABADRM O=C(CCCc1nnn[n-]1)NC1CC1 635088585 347438595 /nfs/dbraw/zinc/43/85/95/347438595.db2.gz WBPHLZVFPDKNAY-UHFFFAOYSA-N -1 0 195.226 -0.199 20 0 ABADRM CC(=O)CN(C)Cc1n[n-]c(=O)o1 639676145 347531811 /nfs/dbraw/zinc/53/18/11/347531811.db2.gz MSIYRAPKXUGHKN-UHFFFAOYSA-N -1 0 185.183 -0.204 20 0 ABADRM CN(Cc1nc(=O)o[n-]1)C(=O)C1CC1 640452593 347550479 /nfs/dbraw/zinc/55/04/79/347550479.db2.gz YNEIFPXKHXPXAI-UHFFFAOYSA-N -1 0 197.194 -0.269 20 0 ABADRM CC(C)C(=O)N(C)Cc1nc(=O)o[n-]1 640452293 347550583 /nfs/dbraw/zinc/55/05/83/347550583.db2.gz VSEIPHXRRMBBAD-UHFFFAOYSA-N -1 0 199.210 -0.023 20 0 ABADRM CCC(=O)N(C)Cc1nc(=O)o[n-]1 640449543 347550675 /nfs/dbraw/zinc/55/06/75/347550675.db2.gz AHWHCSBRCBUICS-UHFFFAOYSA-N -1 0 185.183 -0.269 20 0 ABADRM CCn1[n-]c(=O)c2nccnc2c1=O 642120535 347589615 /nfs/dbraw/zinc/58/96/15/347589615.db2.gz XHQFHDFHJLCIHS-UHFFFAOYSA-N -1 0 192.178 -0.088 20 0 ABADRM CC(C)(NS(C)(=O)=O)C(=O)[O-] 4992807 351336987 /nfs/dbraw/zinc/33/69/87/351336987.db2.gz OQMNUMTTWCSWQK-UHFFFAOYSA-N -1 0 181.213 -0.601 20 0 ABADRM CC(C)C(=O)N[C@H](CO)C(=O)[O-] 21968159 351408842 /nfs/dbraw/zinc/40/88/42/351408842.db2.gz QSEFPFCSTSMYJB-RXMQYKEDSA-N -1 0 175.184 -0.796 20 0 ABADRM C[C@@H]1CN(C(=O)C(=O)[O-])CCO1 35320561 351449301 /nfs/dbraw/zinc/44/93/01/351449301.db2.gz UZMIZFYMVFNDCR-RXMQYKEDSA-N -1 0 173.168 -0.682 20 0 ABADRM C[C@@H]1COCCN1C(=O)C(=O)[O-] 35778407 351454145 /nfs/dbraw/zinc/45/41/45/351454145.db2.gz RWJLBUVZQKSPAE-RXMQYKEDSA-N -1 0 173.168 -0.682 20 0 ABADRM C[C@@H]1COCCN1CC(=O)[O-] 35777210 351454604 /nfs/dbraw/zinc/45/46/04/351454604.db2.gz ZHHJVIJTVGDMMV-ZCFIWIBFSA-N -1 0 159.185 -0.208 20 0 ABADRM C[C@@H]1CN(C(=O)C(=O)[O-])[C@H](C)CO1 35789657 351454840 /nfs/dbraw/zinc/45/48/40/351454840.db2.gz HDRXVOGQPPCSGY-PHDIDXHHSA-N -1 0 187.195 -0.293 20 0 ABADRM CCS(=O)(=O)N[C@H](C)CC(=O)[O-] 36967086 351462383 /nfs/dbraw/zinc/46/23/83/351462383.db2.gz BZZWUJQQVXRZQX-RXMQYKEDSA-N -1 0 195.240 -0.211 20 0 ABADRM CCS(=O)(=O)[N-]c1nc[nH]n1 45929192 351545024 /nfs/dbraw/zinc/54/50/24/351545024.db2.gz IXXPNQBEGXZEGT-UHFFFAOYSA-N -1 0 176.201 -0.434 20 0 ABADRM C[C@@H]1C[C@H]1NC(=O)C(=O)[O-] 52298771 351567778 /nfs/dbraw/zinc/56/77/78/351567778.db2.gz NXHOVUOOHHPCHZ-QWWZWVQMSA-N -1 0 143.142 -0.404 20 0 ABADRM C[C@@H]1C[C@@H]1NC(=O)C(=O)[O-] 52298766 351568152 /nfs/dbraw/zinc/56/81/52/351568152.db2.gz NXHOVUOOHHPCHZ-DMTCNVIQSA-N -1 0 143.142 -0.404 20 0 ABADRM C[C@]1(C(=O)[O-])CCCN1CC(N)=O 70618172 351603829 /nfs/dbraw/zinc/60/38/29/351603829.db2.gz GZPYHPRKPYWHPQ-MRVPVSSYSA-N -1 0 186.211 -0.589 20 0 ABADRM C[C@@]1(C(=O)[O-])CCCN1CC(N)=O 70618173 351603871 /nfs/dbraw/zinc/60/38/71/351603871.db2.gz GZPYHPRKPYWHPQ-QMMMGPOBSA-N -1 0 186.211 -0.589 20 0 ABADRM Cn1ccnc1CNC(=O)C(=O)[O-] 70852781 351608299 /nfs/dbraw/zinc/60/82/99/351608299.db2.gz VYHCISVPKPSJNQ-UHFFFAOYSA-N -1 0 183.167 -0.879 20 0 ABADRM O=C([O-])c1ncnc2c1OCCO2 84235607 351648868 /nfs/dbraw/zinc/64/88/68/351648868.db2.gz PRCFVEAMCONZAK-UHFFFAOYSA-N -1 0 182.135 -0.054 20 0 ABADRM CCn1cc(C[C@@H](O)C(=O)[O-])cn1 84379328 351650553 /nfs/dbraw/zinc/65/05/53/351650553.db2.gz MXUNINRYVZFMTC-SSDOTTSWSA-N -1 0 184.195 -0.109 20 0 ABADRM CCS(=O)(=O)c1ncc([O-])cn1 95348412 351669610 /nfs/dbraw/zinc/66/96/10/351669610.db2.gz IVIRUQJPSVIFCO-UHFFFAOYSA-N -1 0 188.208 -0.024 20 0 ABADRM CC(C)(O)c1cn(CC(=O)[O-])nn1 103015645 351707219 /nfs/dbraw/zinc/70/72/19/351707219.db2.gz PDSCNQMRXCAJMH-UHFFFAOYSA-N -1 0 185.183 -0.410 20 0 ABADRM CN(C)c1ncc(CC(=O)[O-])c(=O)[nH]1 107251022 351719225 /nfs/dbraw/zinc/71/92/25/351719225.db2.gz LNIYIKWMSGZIFX-UHFFFAOYSA-N -1 0 197.194 -0.537 20 0 ABADRM COC(=O)[C@@]1(N)C[C@@H]1CC(=O)[O-] 107492218 351719846 /nfs/dbraw/zinc/71/98/46/351719846.db2.gz RDFIQMPPAVHGBS-MHTLYPKNSA-N -1 0 173.168 -0.649 20 0 ABADRM O=C([O-])CCC(=O)NCCS 113426309 351723056 /nfs/dbraw/zinc/72/30/56/351723056.db2.gz BVFUUJNISLPELF-UHFFFAOYSA-N -1 0 177.225 -0.103 20 0 ABADRM COC(=O)NC1(C(=O)[O-])CC1 114520035 351724132 /nfs/dbraw/zinc/72/41/32/351724132.db2.gz WBRNIUSGAJZVNB-UHFFFAOYSA-N -1 0 159.141 -0.040 20 0 ABADRM CN(C)C(=O)[C@H]1CC[C@H](C(=O)[O-])O1 222412332 351793999 /nfs/dbraw/zinc/79/39/99/351793999.db2.gz NDYTZOXGVKESQK-PHDIDXHHSA-N -1 0 187.195 -0.293 20 0 ABADRM CN(C)C(=O)[C@@H]1CC[C@H](C(=O)[O-])O1 222412276 351794045 /nfs/dbraw/zinc/79/40/45/351794045.db2.gz NDYTZOXGVKESQK-NTSWFWBYSA-N -1 0 187.195 -0.293 20 0 in-vitro ABADRM C[C@@H]1C[C@@H](NC(=O)C(=O)[O-])CCO1 231464228 351812408 /nfs/dbraw/zinc/81/24/08/351812408.db2.gz ZYXYPWXKZXPWGJ-RITPCOANSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@@H]1CCN(C(=O)C(=O)[O-])C[C@@H]1O 231465985 351812225 /nfs/dbraw/zinc/81/22/25/351812225.db2.gz PNGGZUBCTZKQCN-RITPCOANSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@H]1CCN(C(=O)C(=O)[O-])C[C@H]1O 231466063 351812250 /nfs/dbraw/zinc/81/22/50/351812250.db2.gz PNGGZUBCTZKQCN-NTSWFWBYSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@]1(NC(=O)C(=O)[O-])CCCOC1 231465887 351812265 /nfs/dbraw/zinc/81/22/65/351812265.db2.gz CQFNWYQPTFEHKP-QMMMGPOBSA-N -1 0 187.195 -0.244 20 0 ABADRM C[C@@H]1CCN(C(=O)C(=O)[O-])C[C@H]1O 231466039 351812350 /nfs/dbraw/zinc/81/23/50/351812350.db2.gz PNGGZUBCTZKQCN-PHDIDXHHSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@@H](NC(=O)C(=O)[O-])c1nc[nH]n1 231465621 351812355 /nfs/dbraw/zinc/81/23/55/351812355.db2.gz RLVZJSNHVJQCMZ-GSVOUGTGSA-N -1 0 184.155 -0.934 20 0 ABADRM C[C@@H]1C[C@H](NC(=O)C(=O)[O-])CCO1 231464275 351812396 /nfs/dbraw/zinc/81/23/96/351812396.db2.gz ZYXYPWXKZXPWGJ-PHDIDXHHSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@H]1C[C@@H](NC(=O)C(=O)[O-])CCO1 231464250 351812415 /nfs/dbraw/zinc/81/24/15/351812415.db2.gz ZYXYPWXKZXPWGJ-WDSKDSINSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@H]1CCN(C(=O)C(=O)[O-])C[C@@H]1O 231466014 351812438 /nfs/dbraw/zinc/81/24/38/351812438.db2.gz PNGGZUBCTZKQCN-WDSKDSINSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@H](NC(=O)C(=O)[O-])c1nc[nH]n1 231465651 351812458 /nfs/dbraw/zinc/81/24/58/351812458.db2.gz RLVZJSNHVJQCMZ-VKHMYHEASA-N -1 0 184.155 -0.934 20 0 ABADRM C[C@H]1C[C@H](NC(=O)C(=O)[O-])CCO1 231464298 351812464 /nfs/dbraw/zinc/81/24/64/351812464.db2.gz ZYXYPWXKZXPWGJ-NTSWFWBYSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@H]1OCC[C@@]1(C)NC(=O)C(=O)[O-] 231467570 351812482 /nfs/dbraw/zinc/81/24/82/351812482.db2.gz MYBZUHVLYHGXSR-SVGQVSJJSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@H]1OCC[C@]1(C)NC(=O)C(=O)[O-] 231467622 351812494 /nfs/dbraw/zinc/81/24/94/351812494.db2.gz MYBZUHVLYHGXSR-XRGYYRRGSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@@]1(NC(=O)C(=O)[O-])CCCOC1 231465857 351812525 /nfs/dbraw/zinc/81/25/25/351812525.db2.gz CQFNWYQPTFEHKP-MRVPVSSYSA-N -1 0 187.195 -0.244 20 0 ABADRM C[C@@H]1OCC[C@@]1(C)NC(=O)C(=O)[O-] 231467545 351812533 /nfs/dbraw/zinc/81/25/33/351812533.db2.gz MYBZUHVLYHGXSR-YLWLKBPMSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@@H]1OCC[C@]1(C)NC(=O)C(=O)[O-] 231467595 351812544 /nfs/dbraw/zinc/81/25/44/351812544.db2.gz MYBZUHVLYHGXSR-XNCJUZBTSA-N -1 0 187.195 -0.245 20 0 ABADRM COC1CC(NC(=O)C(=O)[O-])C1 231468747 351812546 /nfs/dbraw/zinc/81/25/46/351812546.db2.gz HWFDEZWNWZSEEP-UHFFFAOYSA-N -1 0 173.168 -0.635 20 0 ABADRM COC(=O)[C@@H]1CCO[C@H]1C(=O)[O-] 238336051 351820083 /nfs/dbraw/zinc/82/00/83/351820083.db2.gz XHOKTQRTPCFXJW-RFZPGFLSSA-N -1 0 174.152 -0.351 20 0 ABADRM COC(=O)[C@H]1CCO[C@H]1C(=O)[O-] 238327149 351820497 /nfs/dbraw/zinc/82/04/97/351820497.db2.gz XHOKTQRTPCFXJW-CRCLSJGQSA-N -1 0 174.152 -0.351 20 0 ABADRM CNC(=O)c1cc(C(=O)[O-])no1 257855560 351853588 /nfs/dbraw/zinc/85/35/88/351853588.db2.gz ARIIOXWZMYELGQ-UHFFFAOYSA-N -1 0 170.124 -0.268 20 0 ABADRM CC(=O)[N-]S(=O)(=O)N1CCCC1 258053280 351858344 /nfs/dbraw/zinc/85/83/44/351858344.db2.gz USCGXYQSDCEVPU-UHFFFAOYSA-N -1 0 192.240 -0.537 20 0 ABADRM COC(=O)Cc1c[n-]n(C)c1=O 261033812 351888446 /nfs/dbraw/zinc/88/84/46/351888446.db2.gz JDNQUCKFQUGCLO-UHFFFAOYSA-N -1 0 170.168 -0.571 20 0 ABADRM CC(C)c1[n-]n(C)c(=O)c1C(N)=O 306363610 351923165 /nfs/dbraw/zinc/92/31/65/351923165.db2.gz YQZJSDZZTHHKOU-RXMQYKEDSA-N -1 0 183.211 -0.428 20 0 ABADRM C[C@@H]1CSC[C@H]1NC(=O)C(=O)[O-] 306415974 351926898 /nfs/dbraw/zinc/92/68/98/351926898.db2.gz QMOGSOBSOAQWIC-RFZPGFLSSA-N -1 0 189.236 -0.061 20 0 ABADRM C[C@@H]1CSC[C@@H]1NC(=O)C(=O)[O-] 306415975 351927026 /nfs/dbraw/zinc/92/70/26/351927026.db2.gz QMOGSOBSOAQWIC-UHNVWZDZSA-N -1 0 189.236 -0.061 20 0 ABADRM O=C([O-])C[C@@H]1CC[NH2+][C@@H](C(=O)[O-])C1 306692511 351956231 /nfs/dbraw/zinc/95/62/31/351956231.db2.gz PUJYQOQMJPDXSY-PHDIDXHHSA-N -1 0 187.195 -0.086 20 0 ABADRM O=C([O-])C[C@H]1CC[NH2+][C@H](C(=O)[O-])C1 306692512 351956446 /nfs/dbraw/zinc/95/64/46/351956446.db2.gz PUJYQOQMJPDXSY-WDSKDSINSA-N -1 0 187.195 -0.086 20 0 ABADRM COC1(C)CN(CC(=O)[O-])C1 306788206 351966018 /nfs/dbraw/zinc/96/60/18/351966018.db2.gz RLZNLTDCSCIJQI-UHFFFAOYSA-N -1 0 159.185 -0.208 20 0 ABADRM C[C@@]1(C(=O)NCC(=O)[O-])C[C@H]1F 307505377 352017998 /nfs/dbraw/zinc/01/79/98/352017998.db2.gz QLICPCUJSKGWTN-CLZZGJSISA-N -1 0 175.159 -0.065 20 0 ABADRM C[C@@]1(C(=O)NCC(=O)[O-])C[C@@H]1F 307505837 352018085 /nfs/dbraw/zinc/01/80/85/352018085.db2.gz QLICPCUJSKGWTN-MHTLYPKNSA-N -1 0 175.159 -0.065 20 0 ABADRM C[C@@H]1CC[C@H]1NC(=O)C(=O)[O-] 307578500 352023103 /nfs/dbraw/zinc/02/31/03/352023103.db2.gz NWHZEYPIBREPDN-RFZPGFLSSA-N -1 0 157.169 -0.014 20 0 ABADRM C[C@@H]1CC[C@@H]1NC(=O)C(=O)[O-] 307578501 352023310 /nfs/dbraw/zinc/02/33/10/352023310.db2.gz NWHZEYPIBREPDN-UHNVWZDZSA-N -1 0 157.169 -0.014 20 0 ABADRM O=S(=O)(NCCF)c1ncc[n-]1 307962290 352041339 /nfs/dbraw/zinc/04/13/39/352041339.db2.gz NCLRICKXANJBAZ-UHFFFAOYSA-N -1 0 193.203 -0.343 20 0 ABADRM CCN(C[C@H](C)OC)C(=O)C(=O)[O-] 308218986 352046254 /nfs/dbraw/zinc/04/62/54/352046254.db2.gz KIHUAXVBIXOLPB-LURJTMIESA-N -1 0 189.211 -0.046 20 0 ABADRM CCN(C[C@@H](C)OC)C(=O)C(=O)[O-] 308218987 352046273 /nfs/dbraw/zinc/04/62/73/352046273.db2.gz KIHUAXVBIXOLPB-ZCFIWIBFSA-N -1 0 189.211 -0.046 20 0 ABADRM Cc1nc(=N[C@@H]2COC(=O)C2)s[n-]1 408518392 352157588 /nfs/dbraw/zinc/15/75/88/352157588.db2.gz FMYIDNLUGBLBAW-YFKPBYRVSA-N -1 0 199.235 -0.004 20 0 ABADRM O=C([O-])c1n[nH]c([C@H]2CCC[NH2+]2)n1 536949599 352189733 /nfs/dbraw/zinc/18/97/33/352189733.db2.gz AFYPOSLHLZOKJJ-SCSAIBSYSA-N -1 0 182.183 -0.073 20 0 ABADRM CN1Cc2nncn2C[C@H]1C(=O)[O-] 536948769 352189748 /nfs/dbraw/zinc/18/97/48/352189748.db2.gz SJVQYZHEYIUHNK-YFKPBYRVSA-N -1 0 182.183 -0.823 20 0 ABADRM CN1Cc2nncn2C[C@@H]1C(=O)[O-] 536948768 352189773 /nfs/dbraw/zinc/18/97/73/352189773.db2.gz SJVQYZHEYIUHNK-RXMQYKEDSA-N -1 0 182.183 -0.823 20 0 ABADRM O=C([O-])c1n[nH]c([C@@H]2CCC[NH2+]2)n1 536949598 352189792 /nfs/dbraw/zinc/18/97/92/352189792.db2.gz AFYPOSLHLZOKJJ-BYPYZUCNSA-N -1 0 182.183 -0.073 20 0 ABADRM CCc1c(C(=O)[O-])c(=O)[nH]c(=O)n1C 536953021 352191524 /nfs/dbraw/zinc/19/15/24/352191524.db2.gz GZCOBHOHMQDNSA-UHFFFAOYSA-N -1 0 198.178 -0.254 20 0 ABADRM O=C([O-])c1ncn2c(O)cc(=O)[nH]c12 536954422 352192586 /nfs/dbraw/zinc/19/25/86/352192586.db2.gz NIPCXUYQJLOERB-UHFFFAOYSA-N -1 0 195.134 -0.574 20 0 ABADRM COC[C@@](F)(ON)C(=O)[O-] 536960194 352194834 /nfs/dbraw/zinc/19/48/34/352194834.db2.gz NVPHATUSANHYEF-SCSAIBSYSA-N -1 0 153.109 -0.727 20 0 ABADRM COC[C@](F)(ON)C(=O)[O-] 536960180 352194939 /nfs/dbraw/zinc/19/49/39/352194939.db2.gz NVPHATUSANHYEF-BYPYZUCNSA-N -1 0 153.109 -0.727 20 0 ABADRM CC(F)(F)CNC(=O)C(=O)[O-] 575453581 352221111 /nfs/dbraw/zinc/22/11/11/352221111.db2.gz GICWCBVLNWZNTN-UHFFFAOYSA-N -1 0 167.111 -0.158 20 0 ABADRM O=C([O-])C(=O)NCC1CSC1 575456075 352228418 /nfs/dbraw/zinc/22/84/18/352228418.db2.gz ANUKEVFEFNXEEY-UHFFFAOYSA-N -1 0 175.209 -0.450 20 0 ABADRM O=C([O-])CN1CC=CCN1 575466716 352267454 /nfs/dbraw/zinc/26/74/54/352267454.db2.gz XXSGDZRDOOBQKM-UHFFFAOYSA-N -1 0 142.158 -0.553 20 0 ABADRM O=C([O-])CS[C@@H]1CCNC1=O 575467068 352269590 /nfs/dbraw/zinc/26/95/90/352269590.db2.gz ONHVMKODNJYBMU-SCSAIBSYSA-N -1 0 175.209 -0.307 20 0 ABADRM O=C([O-])CS[C@H]1CCNC1=O 575467066 352269995 /nfs/dbraw/zinc/26/99/95/352269995.db2.gz ONHVMKODNJYBMU-BYPYZUCNSA-N -1 0 175.209 -0.307 20 0 ABADRM NC(=O)C1(C(=O)[O-])CCOCC1 575470436 352283144 /nfs/dbraw/zinc/28/31/44/352283144.db2.gz GYDONJBEQNNLBI-UHFFFAOYSA-N -1 0 173.168 -0.647 20 0 ABADRM CO[C@@]1(C)C[C@H]1N=c1nn[n-]n1C 575479485 352300364 /nfs/dbraw/zinc/30/03/64/352300364.db2.gz NYPITJFRXSLKIF-VDTYLAMSSA-N -1 0 183.215 -0.779 20 0 ABADRM NC(=O)N[C@H]1C[C@@H](C(=O)[O-])C1 575485677 352332333 /nfs/dbraw/zinc/33/23/33/352332333.db2.gz AADIFXXTDYLGQY-ZXZARUISSA-N -1 0 158.157 -0.482 20 0 ABADRM C[C@@H]1COC[C@@H]1N=c1nn[n-]n1C 575485801 352332815 /nfs/dbraw/zinc/33/28/15/352332815.db2.gz RBFLUMZJQWGJEX-RITPCOANSA-N -1 0 183.215 -0.921 20 0 ABADRM C[C@H]1COC[C@H]1N=c1nn[n-]n1C 575485797 352332856 /nfs/dbraw/zinc/33/28/56/352332856.db2.gz RBFLUMZJQWGJEX-NTSWFWBYSA-N -1 0 183.215 -0.921 20 0 ABADRM C[C@@H]1COC[C@H]1N=c1nn[n-]n1C 575485800 352332881 /nfs/dbraw/zinc/33/28/81/352332881.db2.gz RBFLUMZJQWGJEX-PHDIDXHHSA-N -1 0 183.215 -0.921 20 0 ABADRM C[C@H]1COC[C@@H]1N=c1nn[n-]n1C 575485803 352332903 /nfs/dbraw/zinc/33/29/03/352332903.db2.gz RBFLUMZJQWGJEX-WDSKDSINSA-N -1 0 183.215 -0.921 20 0 ABADRM CNC(=O)N[C@H]1C[C@@H](C(=O)[O-])C1 575485916 352333525 /nfs/dbraw/zinc/33/35/25/352333525.db2.gz CNUAMOGMZZRAFQ-SYDPRGILSA-N -1 0 172.184 -0.221 20 0 ABADRM C[C@@H]1COC[C@@H]1NC(=O)C(=O)[O-] 575485966 352333624 /nfs/dbraw/zinc/33/36/24/352333624.db2.gz SQMJRLVWBKEPFU-UHNVWZDZSA-N -1 0 173.168 -0.778 20 0 ABADRM C[C@@H]1COC[C@H]1NC(=O)C(=O)[O-] 575485915 352333720 /nfs/dbraw/zinc/33/37/20/352333720.db2.gz SQMJRLVWBKEPFU-RFZPGFLSSA-N -1 0 173.168 -0.778 20 0 ABADRM C[C@H]1COC[C@@H]1NC(=O)C(=O)[O-] 575485967 352333748 /nfs/dbraw/zinc/33/37/48/352333748.db2.gz SQMJRLVWBKEPFU-WHFBIAKZSA-N -1 0 173.168 -0.778 20 0 ABADRM C[C@H]1COC[C@H]1NC(=O)C(=O)[O-] 575485914 352333755 /nfs/dbraw/zinc/33/37/55/352333755.db2.gz SQMJRLVWBKEPFU-CRCLSJGQSA-N -1 0 173.168 -0.778 20 0 ABADRM NC(=O)N[C@H]1C[C@H](C(=O)[O-])C1 575496765 352386624 /nfs/dbraw/zinc/38/66/24/352386624.db2.gz AADIFXXTDYLGQY-JPYJGEKTSA-N -1 0 158.157 -0.482 20 0 ABADRM CNC(=O)N[C@H]1C[C@H](C(=O)[O-])C1 575496931 352387459 /nfs/dbraw/zinc/38/74/59/352387459.db2.gz CNUAMOGMZZRAFQ-URHBZAFASA-N -1 0 172.184 -0.221 20 0 ABADRM O=C([O-])C(=O)N1CC[C@H]2C[C@H]2C1 575500518 352407341 /nfs/dbraw/zinc/40/73/41/352407341.db2.gz SOAGSPZQGKPKSH-WDSKDSINSA-N -1 0 169.180 -0.061 20 0 ABADRM O=C([O-])C(=O)N1CC[C@@H]2C[C@@H]2C1 575500516 352407607 /nfs/dbraw/zinc/40/76/07/352407607.db2.gz SOAGSPZQGKPKSH-PHDIDXHHSA-N -1 0 169.180 -0.061 20 0 ABADRM Cn1[n-]nnc1=N[C@H]1C=CCC1 575503478 352423028 /nfs/dbraw/zinc/42/30/28/352423028.db2.gz QWPRVSJWZGBJRC-LURJTMIESA-N -1 0 165.200 -0.238 20 0 ABADRM Cn1[n-]nnc1=N[C@@H]1C=CCC1 575503479 352423394 /nfs/dbraw/zinc/42/33/94/352423394.db2.gz QWPRVSJWZGBJRC-ZCFIWIBFSA-N -1 0 165.200 -0.238 20 0 ABADRM CC1CN(C(=O)C(=O)[O-])C1 575527770 352544437 /nfs/dbraw/zinc/54/44/37/352544437.db2.gz BTTFIWDXPRLSNM-UHFFFAOYSA-N -1 0 143.142 -0.451 20 0 ABADRM CC1CN(C(=O)CC(=O)[O-])C1 575528139 352546570 /nfs/dbraw/zinc/54/65/70/352546570.db2.gz GUKBPFUJDRRCFI-UHFFFAOYSA-N -1 0 157.169 -0.061 20 0 ABADRM NC(=O)N[C@@H]1CC=C(C(=O)[O-])C1 575532798 352567985 /nfs/dbraw/zinc/56/79/85/352567985.db2.gz CEBKFKNFZHGODS-RXMQYKEDSA-N -1 0 170.168 -0.172 20 0 ABADRM NC(=O)N[C@H]1CC=C(C(=O)[O-])C1 575532799 352568018 /nfs/dbraw/zinc/56/80/18/352568018.db2.gz CEBKFKNFZHGODS-YFKPBYRVSA-N -1 0 170.168 -0.172 20 0 ABADRM O=C(NC1CSC1)c1cn[nH]n1 575535976 352581375 /nfs/dbraw/zinc/58/13/75/352581375.db2.gz BNCAPJGREFBQNI-UHFFFAOYSA-N -1 0 184.224 -0.350 20 0 ABADRM O=C([O-])C(=O)N1CC2(CCCO2)C1 575538992 352596962 /nfs/dbraw/zinc/59/69/62/352596962.db2.gz VEJKYNPUVDVIOK-UHFFFAOYSA-N -1 0 185.179 -0.538 20 0 ABADRM CO[C@H]1C[C@H](N=c2nn[n-]n2C)C1 575558925 352670189 /nfs/dbraw/zinc/67/01/89/352670189.db2.gz TZXDRGNXUHUUHT-IZLXSQMJSA-N -1 0 183.215 -0.779 20 0 ABADRM C[C@H]1CN(C(=O)C(=O)[O-])[C@H]1C 575578424 352767586 /nfs/dbraw/zinc/76/75/86/352767586.db2.gz WFSVXPLIJVQFKX-WHFBIAKZSA-N -1 0 157.169 -0.062 20 0 ABADRM C[C@H]1CN(C(=O)C(=O)[O-])[C@@H]1C 575578420 352767683 /nfs/dbraw/zinc/76/76/83/352767683.db2.gz WFSVXPLIJVQFKX-CRCLSJGQSA-N -1 0 157.169 -0.062 20 0 ABADRM C[C@H]1[C@H](C)CN1C(=O)C(=O)[O-] 575578423 352767773 /nfs/dbraw/zinc/76/77/73/352767773.db2.gz WFSVXPLIJVQFKX-UHNVWZDZSA-N -1 0 157.169 -0.062 20 0 ABADRM C[C@@H]1CN(C(=O)C(=O)[O-])[C@@H]1C 575578421 352767827 /nfs/dbraw/zinc/76/78/27/352767827.db2.gz WFSVXPLIJVQFKX-RFZPGFLSSA-N -1 0 157.169 -0.062 20 0 ABADRM Cc1cc(C(=O)Nc2nnn[n-]2)n[nH]1 590500977 352914031 /nfs/dbraw/zinc/91/40/31/352914031.db2.gz SHRMXLZQLKZWIZ-UHFFFAOYSA-N -1 0 193.170 -0.516 20 0 ABADRM Cc1cc(C(=O)Nc2nnn[n-]2)on1 590501036 352914206 /nfs/dbraw/zinc/91/42/06/352914206.db2.gz FELGZCADFXQDRQ-UHFFFAOYSA-N -1 0 194.154 -0.252 20 0 ABADRM C[C@@H](NC(=O)C(=O)[O-])[C@@H]1CCOC1 165034302 371676729 /nfs/dbraw/zinc/67/67/29/371676729.db2.gz YCLPURKKNQOBHN-PHDIDXHHSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@@H]1CC(=O)N[C@@H](C(=O)[O-])C1 146136147 371664165 /nfs/dbraw/zinc/66/41/65/371664165.db2.gz OZWUPGBEUVJVEN-CRCLSJGQSA-N -1 0 157.169 -0.014 20 0 ABADRM C[C@H](NS(C)(=O)=O)[C@H](C)C(=O)[O-] 164875022 371674344 /nfs/dbraw/zinc/67/43/44/371674344.db2.gz NTRUFUGDIFDGAL-WHFBIAKZSA-N -1 0 195.240 -0.355 20 0 ABADRM C[C@@H](NS(C)(=O)=O)[C@@H](C)C(=O)[O-] 164874904 371674404 /nfs/dbraw/zinc/67/44/04/371674404.db2.gz NTRUFUGDIFDGAL-RFZPGFLSSA-N -1 0 195.240 -0.355 20 0 ABADRM C[C@H](C(=O)[O-])[C@@H](C)NS(C)(=O)=O 164874793 371675047 /nfs/dbraw/zinc/67/50/47/371675047.db2.gz NTRUFUGDIFDGAL-CRCLSJGQSA-N -1 0 195.240 -0.355 20 0 ABADRM C[C@H](NS(C)(=O)=O)[C@@H](C)C(=O)[O-] 164875132 371675242 /nfs/dbraw/zinc/67/52/42/371675242.db2.gz NTRUFUGDIFDGAL-UHNVWZDZSA-N -1 0 195.240 -0.355 20 0 ABADRM C[C@H](NC(=O)C(=O)[O-])[C@@H]1CCOC1 165034175 371676428 /nfs/dbraw/zinc/67/64/28/371676428.db2.gz YCLPURKKNQOBHN-NTSWFWBYSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@@H](NC(=O)C(=O)[O-])[C@H]1CCOC1 165034532 371676495 /nfs/dbraw/zinc/67/64/95/371676495.db2.gz YCLPURKKNQOBHN-RITPCOANSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@H](NC(=O)C(=O)[O-])[C@H]1CCOC1 165034419 371676538 /nfs/dbraw/zinc/67/65/38/371676538.db2.gz YCLPURKKNQOBHN-WDSKDSINSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N1CC[C@H](O)C1 165531494 371677721 /nfs/dbraw/zinc/67/77/21/371677721.db2.gz DLYJGKCYDKYTJS-WDSKDSINSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)N1CC[C@@H](O)C1 165531863 371677802 /nfs/dbraw/zinc/67/78/02/371677802.db2.gz DLYJGKCYDKYTJS-PHDIDXHHSA-N -1 0 187.195 -0.700 20 0 ABADRM CON(C)C(=O)[C@@H](C)C(=O)[O-] 165481006 371677895 /nfs/dbraw/zinc/67/78/95/371677895.db2.gz ZUBPSRGNJBTZMG-SCSAIBSYSA-N -1 0 161.157 -0.273 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)N1CC[C@H](O)C1 165531619 371678288 /nfs/dbraw/zinc/67/82/88/371678288.db2.gz DLYJGKCYDKYTJS-RITPCOANSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N1CC[C@@H](O)C1 165531746 371678299 /nfs/dbraw/zinc/67/82/99/371678299.db2.gz DLYJGKCYDKYTJS-NTSWFWBYSA-N -1 0 187.195 -0.700 20 0 ABADRM CON(C)C(=O)[C@H](C)C(=O)[O-] 165480861 371678428 /nfs/dbraw/zinc/67/84/28/371678428.db2.gz ZUBPSRGNJBTZMG-BYPYZUCNSA-N -1 0 161.157 -0.273 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)N[C@@H]1CCOC1 165625891 371679279 /nfs/dbraw/zinc/67/92/79/371679279.db2.gz IYMVYOKUSGRQSO-PHDIDXHHSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)N[C@H]1CCOC1 165626124 371679335 /nfs/dbraw/zinc/67/93/35/371679335.db2.gz IYMVYOKUSGRQSO-RITPCOANSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N[C@@H]1CCOC1 165625765 371680224 /nfs/dbraw/zinc/68/02/24/371680224.db2.gz IYMVYOKUSGRQSO-NTSWFWBYSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N[C@H]1CCOC1 165625997 371680286 /nfs/dbraw/zinc/68/02/86/371680286.db2.gz IYMVYOKUSGRQSO-WDSKDSINSA-N -1 0 187.195 -0.388 20 0 ABADRM CCS(=O)(=O)NC1(C(=O)[O-])CC1 203203233 371704058 /nfs/dbraw/zinc/70/40/58/371704058.db2.gz IQBRAIYUUOGWCK-UHFFFAOYSA-N -1 0 193.224 -0.457 20 0 ABADRM O=C([O-])C(=O)Nc1cc[nH]n1 307522406 371782245 /nfs/dbraw/zinc/78/22/45/371782245.db2.gz HROBKNZLZNDOEQ-UHFFFAOYSA-N -1 0 155.113 -0.567 20 0 ABADRM CS(=O)(=O)N[C@H]1C[C@H](C(=O)[O-])C1 644572333 371885612 /nfs/dbraw/zinc/88/56/12/371885612.db2.gz BVKGHYQZLJVVFP-URHBZAFASA-N -1 0 193.224 -0.601 20 0 ABADRM C[C@@H]1CN(Cc2n[nH]c(=O)[n-]2)CCO1 645219898 371955225 /nfs/dbraw/zinc/95/52/25/371955225.db2.gz FNSSGGXTBYGXTH-ZCFIWIBFSA-N -1 0 198.226 -0.269 20 0 ABADRM C[C@H]1CN(Cc2n[nH]c(=O)[n-]2)CCO1 645222479 371956029 /nfs/dbraw/zinc/95/60/29/371956029.db2.gz FNSSGGXTBYGXTH-LURJTMIESA-N -1 0 198.226 -0.269 20 0 ABADRM O=C(Nc1nnn[n-]1)c1cc(F)c[nH]1 645488595 371963107 /nfs/dbraw/zinc/96/31/07/371963107.db2.gz OPSCYBCRANUMNJ-UHFFFAOYSA-N -1 0 196.145 -0.081 20 0 ABADRM NC(=S)NN=CC(=O)[O-] 1789250 375285776 /nfs/dbraw/zinc/28/57/76/375285776.db2.gz LBPGMKDNBOKEEF-UHFFFAOYSA-N -1 0 147.159 -0.489 20 0 ABADRM CSCc1n[nH]c(=O)[n-]1 70584084 375334795 /nfs/dbraw/zinc/33/47/95/375334795.db2.gz VCYVBNHJJWJRLA-UHFFFAOYSA-N -1 0 145.187 -0.039 20 0 ABADRM CCNS(=O)(=O)c1ncc[n-]1 200992171 375407297 /nfs/dbraw/zinc/40/72/97/375407297.db2.gz QUGUQYNTWUHRTA-UHFFFAOYSA-N -1 0 175.213 -0.292 20 0 ABADRM C[C@@](O)([C@@H](O)C(=O)[O-])C(F)(F)F 215982568 375416800 /nfs/dbraw/zinc/41/68/00/375416800.db2.gz KMWOFMCQAUPKQI-ZAFYKAAXSA-N -1 0 188.101 -0.255 20 0 ABADRM Cc1c(C[C@H](O)C(=O)[O-])cnn1C 521399783 375541475 /nfs/dbraw/zinc/54/14/75/375541475.db2.gz OMICAFQIONMGFY-ZETCQYMHSA-N -1 0 184.195 -0.283 20 0 ABADRM O=C([O-])c1cn([C@@H]2CC[C@H]2O)nn1 521398838 375539348 /nfs/dbraw/zinc/53/93/48/375539348.db2.gz IWVIOFLJAJWRNW-PHDIDXHHSA-N -1 0 183.167 -0.328 20 0 ABADRM NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1 521399762 375541477 /nfs/dbraw/zinc/54/14/77/375541477.db2.gz NSNWDMQNPRWUBQ-NTSWFWBYSA-N -1 0 187.195 -0.116 20 0 ABADRM Cc1cnn(C)c1C[C@H](O)C(=O)[O-] 521399763 375541682 /nfs/dbraw/zinc/54/16/82/375541682.db2.gz IQMSFQZQJYQVJC-ZETCQYMHSA-N -1 0 184.195 -0.283 20 0 ABADRM NC(=O)[C@@H]1CC[C@@H](CCC(=O)[O-])O1 521399767 375541722 /nfs/dbraw/zinc/54/17/22/375541722.db2.gz NSNWDMQNPRWUBQ-WDSKDSINSA-N -1 0 187.195 -0.116 20 0 ABADRM CCn1nccc1C[C@H](O)C(=O)[O-] 521399801 375541878 /nfs/dbraw/zinc/54/18/78/375541878.db2.gz SGQHOXARPWLNAR-ZETCQYMHSA-N -1 0 184.195 -0.109 20 0 ABADRM Cc1c(C[C@@H](O)C(=O)[O-])cnn1C 521399781 375542016 /nfs/dbraw/zinc/54/20/16/375542016.db2.gz OMICAFQIONMGFY-SSDOTTSWSA-N -1 0 184.195 -0.283 20 0 ABADRM NC(=O)[C@@H]1CC[C@H](CCC(=O)[O-])O1 521399765 375542062 /nfs/dbraw/zinc/54/20/62/375542062.db2.gz NSNWDMQNPRWUBQ-RITPCOANSA-N -1 0 187.195 -0.116 20 0 ABADRM Cc1cnn(C)c1C[C@@H](O)C(=O)[O-] 521399760 375542108 /nfs/dbraw/zinc/54/21/08/375542108.db2.gz IQMSFQZQJYQVJC-SSDOTTSWSA-N -1 0 184.195 -0.283 20 0 ABADRM CCn1cncc1C[C@H](O)C(=O)[O-] 521399798 375542109 /nfs/dbraw/zinc/54/21/09/375542109.db2.gz SCQGNXPKPUWSML-ZETCQYMHSA-N -1 0 184.195 -0.109 20 0 ABADRM CCn1nccc1C[C@@H](O)C(=O)[O-] 521399799 375542146 /nfs/dbraw/zinc/54/21/46/375542146.db2.gz SGQHOXARPWLNAR-SSDOTTSWSA-N -1 0 184.195 -0.109 20 0 ABADRM CS(=O)(=O)N[C@H]1C[C@@H](C(=O)[O-])C1 646054611 375571698 /nfs/dbraw/zinc/57/16/98/375571698.db2.gz BVKGHYQZLJVVFP-SYDPRGILSA-N -1 0 193.224 -0.601 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)Nc1nc[nH]n1 647113806 375622629 /nfs/dbraw/zinc/62/26/29/375622629.db2.gz CJZSAWGLFLKQBK-VKHMYHEASA-N -1 0 184.155 -0.536 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)Nc1nc[nH]n1 647113805 375622821 /nfs/dbraw/zinc/62/28/21/375622821.db2.gz CJZSAWGLFLKQBK-GSVOUGTGSA-N -1 0 184.155 -0.536 20 0 ABADRM Cc1nc(C(=O)N(C)CC(=O)[O-])c[nH]1 647200685 375628879 /nfs/dbraw/zinc/62/88/79/375628879.db2.gz YZNMMFJASMXPHF-UHFFFAOYSA-N -1 0 197.194 -0.125 20 0 ABADRM Cc1ncc(C(=O)N[C@H](C)C(=O)[O-])[nH]1 647206573 375629959 /nfs/dbraw/zinc/62/99/59/375629959.db2.gz XQRCORDJBQFUQM-SCSAIBSYSA-N -1 0 197.194 -0.079 20 0 ABADRM C[C@H](NC(=O)c1cocn1)C(=O)[O-] 647205495 375629988 /nfs/dbraw/zinc/62/99/88/375629988.db2.gz CGOOLGNFOYGVHV-BYPYZUCNSA-N -1 0 184.151 -0.123 20 0 ABADRM Cc1ncc(C(=O)NCCC(=O)[O-])[nH]1 647210988 375630224 /nfs/dbraw/zinc/63/02/24/375630224.db2.gz LZHGUCJOABUSNI-UHFFFAOYSA-N -1 0 197.194 -0.077 20 0 ABADRM Cc1ncc(C(=O)N[C@@H](C)C(=O)[O-])[nH]1 647206572 375630412 /nfs/dbraw/zinc/63/04/12/375630412.db2.gz XQRCORDJBQFUQM-BYPYZUCNSA-N -1 0 197.194 -0.079 20 0 ABADRM CCn1nccc1C(=O)NCC(=O)[O-] 647208798 375630477 /nfs/dbraw/zinc/63/04/77/375630477.db2.gz DYFGBQLPPJPISC-UHFFFAOYSA-N -1 0 197.194 -0.283 20 0 ABADRM Cc1ncc(C(=O)NCC(=O)[O-])[nH]1 647209191 375630529 /nfs/dbraw/zinc/63/05/29/375630529.db2.gz XQKRJYZTNTWWLU-UHFFFAOYSA-N -1 0 183.167 -0.467 20 0 ABADRM C[C@@H](NC(=O)c1cocn1)C(=O)[O-] 647205496 375630555 /nfs/dbraw/zinc/63/05/55/375630555.db2.gz CGOOLGNFOYGVHV-SCSAIBSYSA-N -1 0 184.151 -0.123 20 0 ABADRM O=C([O-])CCNC(=O)c1cocn1 647210802 375630558 /nfs/dbraw/zinc/63/05/58/375630558.db2.gz ZWRSWZNCJHUWSJ-UHFFFAOYSA-N -1 0 184.151 -0.121 20 0 ABADRM Cc1nccn1CC(=O)NCC(=O)[O-] 647639275 375664877 /nfs/dbraw/zinc/66/48/77/375664877.db2.gz WFLYBQGDLTUJDM-UHFFFAOYSA-N -1 0 197.194 -0.608 20 0 ABADRM O=C([O-])Cn1ncsc1=O 647639232 375665065 /nfs/dbraw/zinc/66/50/65/375665065.db2.gz QUVCUFCNNFSUGW-UHFFFAOYSA-N -1 0 160.154 -0.611 20 0 ABADRM CC(C)(C)n1ncn(CC(=O)[O-])c1=O 647639203 375665227 /nfs/dbraw/zinc/66/52/27/375665227.db2.gz NDVOTKHZCZUWFY-UHFFFAOYSA-N -1 0 199.210 -0.116 20 0 ABADRM O=C([O-])C(=O)N1CC[C@@H]2OCC[C@@H]2C1 647599228 375665248 /nfs/dbraw/zinc/66/52/48/375665248.db2.gz RUQITRJLRYNOHR-RQJHMYQMSA-N -1 0 199.206 -0.292 20 0 ABADRM Cn1ncn(CCCC(=O)[O-])c1=O 647639190 375665536 /nfs/dbraw/zinc/66/55/36/375665536.db2.gz LWZTZCKQLKYNDB-UHFFFAOYSA-N -1 0 185.183 -0.553 20 0 ABADRM Cc1noc(OCC(=O)[O-])n1 647638859 375665739 /nfs/dbraw/zinc/66/57/39/375665739.db2.gz KFJNPTTUODQYHP-UHFFFAOYSA-N -1 0 158.113 -0.159 20 0 ABADRM Cc1nn(CC(=O)[O-])c(=O)s1 647639103 375665763 /nfs/dbraw/zinc/66/57/63/375665763.db2.gz CNLSHVZUCYXTKA-UHFFFAOYSA-N -1 0 174.181 -0.302 20 0 ABADRM CCC(=O)Nc1ncn(CC(=O)[O-])n1 647781040 375668232 /nfs/dbraw/zinc/66/82/32/375668232.db2.gz ZDIJUHOKXPIVLP-UHFFFAOYSA-N -1 0 198.182 -0.289 20 0 ABADRM CC[C@@H](C(=O)[O-])n1cnc(N)n1 15936534 409314292 /nfs/dbraw/zinc/31/42/92/409314292.db2.gz RPHMSQBMGJSQQV-BYPYZUCNSA-N -1 0 170.172 -0.104 20 0 ABADRM COCCNC(=O)[C@@H]1C[C@H]1C(=O)[O-] 37461285 409328074 /nfs/dbraw/zinc/32/80/74/409328074.db2.gz CGENQDXWQAVWIT-PHDIDXHHSA-N -1 0 187.195 -0.530 20 0 ABADRM Cc1n[n-]c(=N[C@@H](CO)CCF)o1 651462988 409330560 /nfs/dbraw/zinc/33/05/60/409330560.db2.gz HJDXQJNCGBWEKS-ZCFIWIBFSA-N -1 0 189.190 -0.068 20 0 ABADRM Cc1n[n-]c(=N[C@H](CO)CCF)o1 651462987 409331100 /nfs/dbraw/zinc/33/11/00/409331100.db2.gz HJDXQJNCGBWEKS-LURJTMIESA-N -1 0 189.190 -0.068 20 0 ABADRM Cc1nnnn1CCCC(=O)[O-] 39297775 409344364 /nfs/dbraw/zinc/34/43/64/409344364.db2.gz JSAALDXJEDSLQL-UHFFFAOYSA-N -1 0 170.172 -0.154 20 0 ABADRM O=C([O-])CCC(=O)NCc1cc[nH]n1 41015229 409346587 /nfs/dbraw/zinc/34/65/87/409346587.db2.gz VLIKWFQNMDQALQ-UHFFFAOYSA-N -1 0 197.194 -0.109 20 0 ABADRM C[C@H](O)CN(C(=O)C(=O)[O-])C1CC1 653472725 409372208 /nfs/dbraw/zinc/37/22/08/409372208.db2.gz ZWLCUQYPIAGODX-YFKPBYRVSA-N -1 0 187.195 -0.557 20 0 ABADRM COCC1(CNC(=O)C(=O)[O-])CC1 653472126 409372255 /nfs/dbraw/zinc/37/22/55/409372255.db2.gz GSXKSUIKTIOFCS-UHFFFAOYSA-N -1 0 187.195 -0.386 20 0 ABADRM Cc1noc(CN(C)C(=O)C(=O)[O-])n1 653472471 409372547 /nfs/dbraw/zinc/37/25/47/409372547.db2.gz QYPQXPCPHRPURT-UHFFFAOYSA-N -1 0 199.166 -0.579 20 0 ABADRM C[C@@H](O)CN(C(=O)C(=O)[O-])C1CC1 653472724 409372570 /nfs/dbraw/zinc/37/25/70/409372570.db2.gz ZWLCUQYPIAGODX-RXMQYKEDSA-N -1 0 187.195 -0.557 20 0 ABADRM COCCC(=O)N(C)[C@@H](C)C(=O)[O-] 54052850 409386117 /nfs/dbraw/zinc/38/61/17/409386117.db2.gz WSONWEADYFLXPR-LURJTMIESA-N -1 0 189.211 -0.046 20 0 ABADRM CCOCC(=O)N(C)[C@@H](C)C(=O)[O-] 54051232 409388515 /nfs/dbraw/zinc/38/85/15/409388515.db2.gz LPQLRRMXVVZEIN-LURJTMIESA-N -1 0 189.211 -0.046 20 0 ABADRM CN(C(C)(C)C(=O)[O-])S(C)(=O)=O 61151597 409398008 /nfs/dbraw/zinc/39/80/08/409398008.db2.gz QLJQSAGKEQSCFO-UHFFFAOYSA-N -1 0 195.240 -0.259 20 0 ABADRM C[C@H](CN(C)c1nnnn1C)C(=O)[O-] 62938653 409403722 /nfs/dbraw/zinc/40/37/22/409403722.db2.gz SEWMFMUWIODPNH-RXMQYKEDSA-N -1 0 199.214 -0.633 20 0 ABADRM C[C@@H](CN(C)c1nnnn1C)C(=O)[O-] 62938652 409404255 /nfs/dbraw/zinc/40/42/55/409404255.db2.gz SEWMFMUWIODPNH-YFKPBYRVSA-N -1 0 199.214 -0.633 20 0 ABADRM C[C@H](CNc1nnnn1C)C(=O)[O-] 62938694 409404351 /nfs/dbraw/zinc/40/43/51/409404351.db2.gz DSLWZOHZHBSWSF-SCSAIBSYSA-N -1 0 185.187 -0.657 20 0 ABADRM Cn1nnnc1NCCCC(=O)[O-] 62938584 409404424 /nfs/dbraw/zinc/40/44/24/409404424.db2.gz OYAUNTGZGKOSNG-UHFFFAOYSA-N -1 0 185.187 -0.513 20 0 ABADRM C[C@@H](CNc1nnnn1C)C(=O)[O-] 62938693 409404570 /nfs/dbraw/zinc/40/45/70/409404570.db2.gz DSLWZOHZHBSWSF-BYPYZUCNSA-N -1 0 185.187 -0.657 20 0 ABADRM CN(CCC(=O)[O-])c1nnnn1C 62938626 409404658 /nfs/dbraw/zinc/40/46/58/409404658.db2.gz OPPFLWZAKPCPMI-UHFFFAOYSA-N -1 0 185.187 -0.879 20 0 ABADRM C[C@@H](CO)Nc1ccc(C(=O)[O-])nn1 63221155 409405639 /nfs/dbraw/zinc/40/56/39/409405639.db2.gz TXTCBUZSLMRLHJ-YFKPBYRVSA-N -1 0 197.194 -0.033 20 0 ABADRM CCNC(=O)[C@](C)(OC)C(=O)[O-] 656850260 409452539 /nfs/dbraw/zinc/45/25/39/409452539.db2.gz UYTBIHUTONRLCC-ZETCQYMHSA-N -1 0 175.184 -0.388 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N1CCCN1 656853343 409452411 /nfs/dbraw/zinc/45/24/11/409452411.db2.gz ZIVKXCWORBMKML-YFKPBYRVSA-N -1 0 172.184 -0.556 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)N1CCCN1 656853342 409452914 /nfs/dbraw/zinc/45/29/14/409452914.db2.gz ZIVKXCWORBMKML-RXMQYKEDSA-N -1 0 172.184 -0.556 20 0 ABADRM CCNC(=O)[C@@](C)(OC)C(=O)[O-] 656850255 409452989 /nfs/dbraw/zinc/45/29/89/409452989.db2.gz UYTBIHUTONRLCC-SSDOTTSWSA-N -1 0 175.184 -0.388 20 0 ABADRM CC(C)[C@@H](C(N)=O)C(=O)[O-] 104564756 409454952 /nfs/dbraw/zinc/45/49/52/409454952.db2.gz NEBHNFJAFFHYGN-BYPYZUCNSA-N -1 0 145.158 -0.172 20 0 ABADRM CC(C)[C@H](C(N)=O)C(=O)[O-] 104564758 409454977 /nfs/dbraw/zinc/45/49/77/409454977.db2.gz NEBHNFJAFFHYGN-SCSAIBSYSA-N -1 0 145.158 -0.172 20 0 ABADRM CN(CCO)c1ncc(C(=O)[O-])cn1 107187305 409456776 /nfs/dbraw/zinc/45/67/76/409456776.db2.gz XGFQPTHLBLNDQQ-UHFFFAOYSA-N -1 0 197.194 -0.397 20 0 ABADRM O=c1cc(C2CC2)[n-]n1CCO 109279538 409462027 /nfs/dbraw/zinc/46/20/27/409462027.db2.gz VRGXXHHHILYUOW-UHFFFAOYSA-N -1 0 168.196 -0.023 20 0 ABADRM CN(C)S(=O)(=O)c1ncc[n-]1 117486230 409464732 /nfs/dbraw/zinc/46/47/32/409464732.db2.gz VEQBBPQXLMUKOT-UHFFFAOYSA-N -1 0 175.213 -0.340 20 0 ABADRM CNC(=O)[C@@H](C)O[C@@H](C)C(=O)[O-] 133998829 409497088 /nfs/dbraw/zinc/49/70/88/409497088.db2.gz MZCXVRPGGTVNBJ-UHNVWZDZSA-N -1 0 175.184 -0.389 20 0 ABADRM CNC(=O)[C@H](C)O[C@@H](C)C(=O)[O-] 133998623 409497152 /nfs/dbraw/zinc/49/71/52/409497152.db2.gz MZCXVRPGGTVNBJ-WHFBIAKZSA-N -1 0 175.184 -0.389 20 0 ABADRM CNC(=O)[C@H](C)O[C@H](C)C(=O)[O-] 133999026 409498007 /nfs/dbraw/zinc/49/80/07/409498007.db2.gz MZCXVRPGGTVNBJ-CRCLSJGQSA-N -1 0 175.184 -0.389 20 0 ABADRM CNC(=O)[C@@H](C)O[C@H](C)C(=O)[O-] 133999195 409498222 /nfs/dbraw/zinc/49/82/22/409498222.db2.gz MZCXVRPGGTVNBJ-RFZPGFLSSA-N -1 0 175.184 -0.389 20 0 ABADRM C[C@@H](O[C@H](C)C(=O)N(C)C)C(=O)[O-] 134164290 409499501 /nfs/dbraw/zinc/49/95/01/409499501.db2.gz XVBLCTXAERILCL-PHDIDXHHSA-N -1 0 189.211 -0.047 20 0 ABADRM C[C@H](O[C@H](C)C(=O)[O-])C(=O)N(C)C 134164130 409499673 /nfs/dbraw/zinc/49/96/73/409499673.db2.gz XVBLCTXAERILCL-NTSWFWBYSA-N -1 0 189.211 -0.047 20 0 ABADRM O=C([O-])CNC(=O)CCCF 659117229 409523433 /nfs/dbraw/zinc/52/34/33/409523433.db2.gz WYHLFQSGJGVMLG-UHFFFAOYSA-N -1 0 163.148 -0.063 20 0 ABADRM O=C(N[C@H]1CCO[C@H]1C(=O)[O-])C1CC1 659169735 409526180 /nfs/dbraw/zinc/52/61/80/409526180.db2.gz IVSFPJZPMQOYNX-NKWVEPMBSA-N -1 0 199.206 -0.245 20 0 ABADRM COCC(=O)N[C@H]1C[C@H](C(=O)[O-])C1 659244141 409526243 /nfs/dbraw/zinc/52/62/43/409526243.db2.gz KTOHALGRXDXQLD-IZLXSQMJSA-N -1 0 187.195 -0.388 20 0 ABADRM COCC(=O)N1CC2CC1(C(=O)[O-])C2 659176924 409526776 /nfs/dbraw/zinc/52/67/76/409526776.db2.gz OSVDDBQHUURKRK-UHFFFAOYSA-N -1 0 199.206 -0.292 20 0 ABADRM C[C@H](O)CNc1ncncc1C(=O)[O-] 300861990 409535658 /nfs/dbraw/zinc/53/56/58/409535658.db2.gz IWMFYEFSANUUEF-YFKPBYRVSA-N -1 0 197.194 -0.033 20 0 ABADRM C[C@@H](O)CNc1ncncc1C(=O)[O-] 300861988 409535745 /nfs/dbraw/zinc/53/57/45/409535745.db2.gz IWMFYEFSANUUEF-RXMQYKEDSA-N -1 0 197.194 -0.033 20 0 ABADRM C[C@H](CO)Nc1ncncc1C(=O)[O-] 300853490 409535817 /nfs/dbraw/zinc/53/58/17/409535817.db2.gz IBURDVSGKKAHQE-RXMQYKEDSA-N -1 0 197.194 -0.033 20 0 ABADRM C[C@@H](CO)Nc1ncncc1C(=O)[O-] 300853491 409536473 /nfs/dbraw/zinc/53/64/73/409536473.db2.gz IBURDVSGKKAHQE-YFKPBYRVSA-N -1 0 197.194 -0.033 20 0 ABADRM CCn1cnc(C(=O)NCC(=O)[O-])c1 659762561 409538407 /nfs/dbraw/zinc/53/84/07/409538407.db2.gz KMLPTGUDWKBIEE-UHFFFAOYSA-N -1 0 197.194 -0.283 20 0 ABADRM CC(=O)N1C[C@@H]2COC[C@]2(C(=O)[O-])C1 659777443 409538881 /nfs/dbraw/zinc/53/88/81/409538881.db2.gz XRAZKBJJSHXRNJ-VXNVDRBHSA-N -1 0 199.206 -0.434 20 0 ABADRM CCN(C(=O)COC)[C@@H](C)C(=O)[O-] 659773927 409539777 /nfs/dbraw/zinc/53/97/77/409539777.db2.gz VKIWSBBSRYCIHE-LURJTMIESA-N -1 0 189.211 -0.046 20 0 ABADRM CCN(C(=O)COC)[C@H](C)C(=O)[O-] 659773940 409540313 /nfs/dbraw/zinc/54/03/13/409540313.db2.gz VKIWSBBSRYCIHE-ZCFIWIBFSA-N -1 0 189.211 -0.046 20 0 ABADRM CN(CCO)c1ncncc1C(=O)[O-] 300961764 409540655 /nfs/dbraw/zinc/54/06/55/409540655.db2.gz VOMOKQWYYDZQGR-UHFFFAOYSA-N -1 0 197.194 -0.397 20 0 ABADRM O=C([O-])c1cncnc1NCCCO 300960229 409541659 /nfs/dbraw/zinc/54/16/59/409541659.db2.gz VIYKHGXZSJEAMG-UHFFFAOYSA-N -1 0 197.194 -0.031 20 0 ABADRM COCCN(C)Cc1n[n-]c(=O)o1 660845306 409619802 /nfs/dbraw/zinc/61/98/02/409619802.db2.gz OKATWLXLUYYFAK-UHFFFAOYSA-N -1 0 187.199 -0.147 20 0 ABADRM CCS(=O)(=O)N1CC[C@@H]1C(=O)[O-] 307151713 409619891 /nfs/dbraw/zinc/61/98/91/409619891.db2.gz WDPPIYOVXHJBNC-RXMQYKEDSA-N -1 0 193.224 -0.505 20 0 ABADRM CCS(=O)(=O)N1CC[C@H]1C(=O)[O-] 307151714 409620150 /nfs/dbraw/zinc/62/01/50/409620150.db2.gz WDPPIYOVXHJBNC-YFKPBYRVSA-N -1 0 193.224 -0.505 20 0 ABADRM CN(CCO)Cc1n[n-]c(=O)o1 660849611 409620881 /nfs/dbraw/zinc/62/08/81/409620881.db2.gz OFYVHLVOPUICNA-UHFFFAOYSA-N -1 0 173.172 -0.801 20 0 ABADRM COCC(C)(C)CNC(=O)C(=O)[O-] 308160397 409687598 /nfs/dbraw/zinc/68/75/98/409687598.db2.gz WKESWIPFUVARNL-UHFFFAOYSA-N -1 0 189.211 -0.140 20 0 ABADRM COc1c(N)ncnc1NCC(=O)[O-] 662878292 409761803 /nfs/dbraw/zinc/76/18/03/409761803.db2.gz PTBWVJOWWANEIQ-UHFFFAOYSA-N -1 0 198.182 -0.436 20 0 ABADRM CO[C@](C)(C(=O)[O-])C(=O)NC1CC1 663029460 409768989 /nfs/dbraw/zinc/76/89/89/409768989.db2.gz NGYXGUCDINZCMQ-QMMMGPOBSA-N -1 0 187.195 -0.245 20 0 ABADRM CO[C@@](C)(C(=O)[O-])C(=O)NC1CC1 663029459 409769417 /nfs/dbraw/zinc/76/94/17/409769417.db2.gz NGYXGUCDINZCMQ-MRVPVSSYSA-N -1 0 187.195 -0.245 20 0 ABADRM Cc1nccnc1C(=O)NCC(=O)[O-] 663020800 409769422 /nfs/dbraw/zinc/76/94/22/409769422.db2.gz FQMUDINJCYNDNC-UHFFFAOYSA-N -1 0 195.178 -0.401 20 0 ABADRM Cc1cc(CC(=O)NCC(=O)[O-])on1 663021189 409770510 /nfs/dbraw/zinc/77/05/10/409770510.db2.gz LQHFBBQMESMVRI-UHFFFAOYSA-N -1 0 198.178 -0.274 20 0 ABADRM CCNC(=O)c1c(C(C)C)[n-][nH]c1=O 663218498 409771981 /nfs/dbraw/zinc/77/19/81/409771981.db2.gz FVAVPWLEQZJYJV-LURJTMIESA-N -1 0 197.238 -0.120 20 0 ABADRM CNC(=O)[C@](C)(OC)C(=O)[O-] 663055496 409772051 /nfs/dbraw/zinc/77/20/51/409772051.db2.gz ZODXRHZUOASUJE-LURJTMIESA-N -1 0 161.157 -0.778 20 0 ABADRM CCN(C)C(=O)[C@](C)(OC)C(=O)[O-] 663078270 409772288 /nfs/dbraw/zinc/77/22/88/409772288.db2.gz WHGPMFNQPXSBGB-QMMMGPOBSA-N -1 0 189.211 -0.046 20 0 ABADRM NC(=O)C1(C(=O)[O-])CC=CC1 663055252 409772505 /nfs/dbraw/zinc/77/25/05/409772505.db2.gz XDSJJIRQYNKXRU-UHFFFAOYSA-N -1 0 155.153 -0.107 20 0 ABADRM CC(C)c1[n-][nH]c(=O)c1C(N)=O 663219155 409772625 /nfs/dbraw/zinc/77/26/25/409772625.db2.gz KMMRZOUBKXLXNG-SCSAIBSYSA-N -1 0 169.184 -0.770 20 0 ABADRM CC(C)c1[n-][nH]c(=O)c1C(N)=O 663219150 409772722 /nfs/dbraw/zinc/77/27/22/409772722.db2.gz KMMRZOUBKXLXNG-BYPYZUCNSA-N -1 0 169.184 -0.770 20 0 ABADRM CCN(C)C(=O)[C@@](C)(OC)C(=O)[O-] 663078269 409772835 /nfs/dbraw/zinc/77/28/35/409772835.db2.gz WHGPMFNQPXSBGB-MRVPVSSYSA-N -1 0 189.211 -0.046 20 0 ABADRM CNC(=O)c1c(C(C)C)[n-][nH]c1=O 663218288 409772874 /nfs/dbraw/zinc/77/28/74/409772874.db2.gz BQAKDOVVUGHUHQ-YFKPBYRVSA-N -1 0 183.211 -0.510 20 0 ABADRM CNC(=O)[C@@](C)(OC)C(=O)[O-] 663055497 409772938 /nfs/dbraw/zinc/77/29/38/409772938.db2.gz ZODXRHZUOASUJE-ZCFIWIBFSA-N -1 0 161.157 -0.778 20 0 ABADRM CNC(=O)c1c(C(C)C)[n-][nH]c1=O 663218286 409773070 /nfs/dbraw/zinc/77/30/70/409773070.db2.gz BQAKDOVVUGHUHQ-RXMQYKEDSA-N -1 0 183.211 -0.510 20 0 ABADRM CCNC(=O)c1c(C(C)C)[n-][nH]c1=O 663218499 409773115 /nfs/dbraw/zinc/77/31/15/409773115.db2.gz FVAVPWLEQZJYJV-ZCFIWIBFSA-N -1 0 197.238 -0.120 20 0 ABADRM CCC[C@@H](CN=c1nn[n-]n1C)OC 378745460 409797779 /nfs/dbraw/zinc/79/77/79/409797779.db2.gz INELRIAKQZTRPR-ZETCQYMHSA-N -1 0 199.258 -0.141 20 0 ABADRM CCC[C@H](CN=c1nn[n-]n1C)OC 378745456 409799521 /nfs/dbraw/zinc/79/95/21/409799521.db2.gz INELRIAKQZTRPR-SSDOTTSWSA-N -1 0 199.258 -0.141 20 0 ABADRM Cn1[n-]nnc1=N[C@H]1CC[C@@H](CO)C1 663959567 409801887 /nfs/dbraw/zinc/80/18/87/409801887.db2.gz XTMPPEZTQAIMPL-RQJHMYQMSA-N -1 0 197.242 -0.795 20 0 ABADRM CC[C@H](CO)N(C)C(=O)C(=O)[O-] 379082915 409814838 /nfs/dbraw/zinc/81/48/38/409814838.db2.gz HNGPULNHTMAWJA-RXMQYKEDSA-N -1 0 175.184 -0.700 20 0 ABADRM CC[C@@H](CO)N(C)C(=O)C(=O)[O-] 379082916 409815384 /nfs/dbraw/zinc/81/53/84/409815384.db2.gz HNGPULNHTMAWJA-YFKPBYRVSA-N -1 0 175.184 -0.700 20 0 ABADRM C[C@@H](N=c1nn[n-]n1C)C1(CO)CC1 664270132 409825900 /nfs/dbraw/zinc/82/59/00/409825900.db2.gz GLZLMWCIJKQFSJ-ZCFIWIBFSA-N -1 0 197.242 -0.795 20 0 ABADRM C[C@H](N=c1nn[n-]n1C)C1(CO)CC1 664270129 409826373 /nfs/dbraw/zinc/82/63/73/409826373.db2.gz GLZLMWCIJKQFSJ-LURJTMIESA-N -1 0 197.242 -0.795 20 0 ABADRM Cn1[n-]nnc1=NCCc1ccoc1 664379331 409828479 /nfs/dbraw/zinc/82/84/79/409828479.db2.gz IKBMTGDNJKGXOB-UHFFFAOYSA-N -1 0 193.210 -0.120 20 0 ABADRM CCN(C(=O)C(=O)[O-])[C@@H]1CCOC1 379344740 409828644 /nfs/dbraw/zinc/82/86/44/409828644.db2.gz REHJAXDWAIXHSN-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM CCN(C(=O)C(=O)[O-])[C@H]1CCOC1 379344739 409829086 /nfs/dbraw/zinc/82/90/86/409829086.db2.gz REHJAXDWAIXHSN-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM Cn1[n-]nnc1=NCCOCCF 664676907 409831401 /nfs/dbraw/zinc/83/14/01/409831401.db2.gz UZJFKKWFOQJPJC-UHFFFAOYSA-N -1 0 189.194 -0.970 20 0 ABADRM COCCNC(=O)c1cc(=O)n(C)[n-]1 665059787 409837385 /nfs/dbraw/zinc/83/73/85/409837385.db2.gz HJAMAMKVTSVXDQ-UHFFFAOYSA-N -1 0 199.210 -0.498 20 0 ABADRM CCNC(=O)c1cc(=O)n(C)[n-]1 665114201 409844281 /nfs/dbraw/zinc/84/42/81/409844281.db2.gz XQFDTTICYWSLGR-UHFFFAOYSA-N -1 0 169.184 -0.125 20 0 ABADRM COCC(C)(C)CN=c1nn[n-]n1C 379604588 409855752 /nfs/dbraw/zinc/85/57/52/409855752.db2.gz PFPCRPDIKCPKPQ-UHFFFAOYSA-N -1 0 199.258 -0.284 20 0 ABADRM CO[C@H](CN=c1nn[n-]n1C)C1CC1 382203797 409898409 /nfs/dbraw/zinc/89/84/09/409898409.db2.gz FRXPVLZQEVWFFF-SSDOTTSWSA-N -1 0 197.242 -0.531 20 0 ABADRM CO[C@@H](CN=c1nn[n-]n1C)C1CC1 382203806 409898587 /nfs/dbraw/zinc/89/85/87/409898587.db2.gz FRXPVLZQEVWFFF-ZETCQYMHSA-N -1 0 197.242 -0.531 20 0 ABADRM C[C@@H](CCCO)CN=c1nn[n-]n1C 384346116 409909065 /nfs/dbraw/zinc/90/90/65/409909065.db2.gz DAFQIKVMDSTFGE-ZETCQYMHSA-N -1 0 199.258 -0.548 20 0 ABADRM C[C@H](CCCO)CN=c1nn[n-]n1C 384346111 409910419 /nfs/dbraw/zinc/91/04/19/409910419.db2.gz DAFQIKVMDSTFGE-SSDOTTSWSA-N -1 0 199.258 -0.548 20 0 ABADRM Cn1[n-]nnc1=NCCC(C)(C)CO 385841491 409931430 /nfs/dbraw/zinc/93/14/30/409931430.db2.gz VXXLOXJNYZVHNF-UHFFFAOYSA-N -1 0 199.258 -0.548 20 0 ABADRM O=C([O-])C(=O)NCCCCF 388083651 409946927 /nfs/dbraw/zinc/94/69/27/409946927.db2.gz JNMCOWNAKMIPMY-UHFFFAOYSA-N -1 0 163.148 -0.063 20 0 ABADRM O=C([O-])c1cnc(NCCCO)nc1 389333743 409970709 /nfs/dbraw/zinc/97/07/09/409970709.db2.gz VXJSYVMPJNAZIS-UHFFFAOYSA-N -1 0 197.194 -0.609 20 0 ABADRM CO[C@H](CNC(=O)C(=O)[O-])C1CC1 393490437 409984821 /nfs/dbraw/zinc/98/48/21/409984821.db2.gz MXSIVPUYVSXZGP-ZCFIWIBFSA-N -1 0 187.195 -0.388 20 0 ABADRM CO[C@@H](CNC(=O)C(=O)[O-])C1CC1 393490436 409985710 /nfs/dbraw/zinc/98/57/10/409985710.db2.gz MXSIVPUYVSXZGP-LURJTMIESA-N -1 0 187.195 -0.388 20 0 ABADRM CC[C@@H](C(=O)[O-])[N@H+](C)CC(=O)[O-] 394286971 409995534 /nfs/dbraw/zinc/99/55/34/409995534.db2.gz JVSXPRBLWVEMSO-YFKPBYRVSA-N -1 0 175.184 -0.134 20 0 ABADRM CC[C@H](C(=O)[O-])[N@H+](C)CC(=O)[O-] 394286965 409996440 /nfs/dbraw/zinc/99/64/40/409996440.db2.gz JVSXPRBLWVEMSO-RXMQYKEDSA-N -1 0 175.184 -0.134 20 0 ABADRM O=C([O-])c1cn(-c2ncccn2)nn1 740251573 600017645 /nfs/dbraw/zinc/01/76/45/600017645.db2.gz HMKHHGVIDUQDLA-UHFFFAOYSA-N -1 0 191.150 -0.245 20 0 ABADRM COCCC(=O)OCC(=O)[O-] 737753766 600039644 /nfs/dbraw/zinc/03/96/44/600039644.db2.gz JHGBFSSWMUWAHX-UHFFFAOYSA-N -1 0 162.141 -0.349 20 0 ABADRM O=C([O-])[C@H]1C[C@H]1C(=O)N1CCC1 307625001 600105784 /nfs/dbraw/zinc/10/57/84/600105784.db2.gz OSDBYGWPRWXICV-RITPCOANSA-N -1 0 169.180 -0.061 20 0 ABADRM O=C([O-])[C@@H]1C[C@H]1C(=O)N1CCC1 307625000 600105834 /nfs/dbraw/zinc/10/58/34/600105834.db2.gz OSDBYGWPRWXICV-PHDIDXHHSA-N -1 0 169.180 -0.061 20 0 ABADRM O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CCC1 306237346 600105923 /nfs/dbraw/zinc/10/59/23/600105923.db2.gz OSDBYGWPRWXICV-NTSWFWBYSA-N -1 0 169.180 -0.061 20 0 ABADRM O=C([O-])[C@H]1C[C@@H]1C(=O)N1CCC1 307625002 600105940 /nfs/dbraw/zinc/10/59/40/600105940.db2.gz OSDBYGWPRWXICV-WDSKDSINSA-N -1 0 169.180 -0.061 20 0 ABADRM CNC(=O)[C@H]1CCCN1C(=O)[O-] 169129879 600107642 /nfs/dbraw/zinc/10/76/42/600107642.db2.gz UPSYYZHALGXAPQ-RXMQYKEDSA-N -1 0 172.184 -0.125 20 0 ABADRM CNC(=O)[C@@H]1CCCN1C(=O)[O-] 169129803 600107789 /nfs/dbraw/zinc/10/77/89/600107789.db2.gz UPSYYZHALGXAPQ-YFKPBYRVSA-N -1 0 172.184 -0.125 20 0 ABADRM COC[C@H](C)C(=O)OCC(=O)[O-] 737749352 600117404 /nfs/dbraw/zinc/11/74/04/600117404.db2.gz RVKFXOXYESYDOG-YFKPBYRVSA-N -1 0 176.168 -0.103 20 0 ABADRM COC[C@@H](C)C(=O)OCC(=O)[O-] 737749351 600117557 /nfs/dbraw/zinc/11/75/57/600117557.db2.gz RVKFXOXYESYDOG-RXMQYKEDSA-N -1 0 176.168 -0.103 20 0 ABADRM CN(CC(N)=O)C(C)(C)C(=O)[O-] 61173127 600132526 /nfs/dbraw/zinc/13/25/26/600132526.db2.gz VSLJFOJXFDODPV-UHFFFAOYSA-N -1 0 174.200 -0.733 20 0 ABADRM O=C([O-])[C@@H]1C[C@H]1C(=O)OCCO 739555110 600176632 /nfs/dbraw/zinc/17/66/32/600176632.db2.gz DGOLARQVWUMCIM-RFZPGFLSSA-N -1 0 174.152 -0.757 20 0 ABADRM O=C([O-])[C@H]1C[C@@H]1C(=O)OCCO 739555112 600176668 /nfs/dbraw/zinc/17/66/68/600176668.db2.gz DGOLARQVWUMCIM-WHFBIAKZSA-N -1 0 174.152 -0.757 20 0 ABADRM O=C(OCCO)[C@H]1C[C@H]1C(=O)[O-] 739555111 600176686 /nfs/dbraw/zinc/17/66/86/600176686.db2.gz DGOLARQVWUMCIM-UHNVWZDZSA-N -1 0 174.152 -0.757 20 0 ABADRM O=C([O-])[C@H]1C[C@H]1C(=O)OCCO 739555109 600176813 /nfs/dbraw/zinc/17/68/13/600176813.db2.gz DGOLARQVWUMCIM-CRCLSJGQSA-N -1 0 174.152 -0.757 20 0 ABADRM O=C([O-])NCCCC(=O)OCCO 739974130 600199210 /nfs/dbraw/zinc/19/92/10/600199210.db2.gz BSGWXDYTYWJBFX-UHFFFAOYSA-N -1 0 191.183 -0.430 20 0 ABADRM O=C([O-])NCCC(=O)OCCO 739950553 600204318 /nfs/dbraw/zinc/20/43/18/600204318.db2.gz MFQOMRGIVQMVNW-UHFFFAOYSA-N -1 0 177.156 -0.820 20 0 ABADRM Cc1nn(C)cc1C(=O)OCC(=O)[O-] 738377786 600218017 /nfs/dbraw/zinc/21/80/17/600218017.db2.gz WLYJSMHGADEPLW-UHFFFAOYSA-N -1 0 198.178 -0.030 20 0 ABADRM COC(=O)CN(C)CCCC(=O)[O-] 388778769 600224136 /nfs/dbraw/zinc/22/41/36/600224136.db2.gz JCBMEZJCLHSXSH-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM C[C@H](C(=O)[O-])[N@H+](C)CCC(=O)[O-] 62454077 600228346 /nfs/dbraw/zinc/22/83/46/600228346.db2.gz CSOWWQKPPPZZRZ-RXMQYKEDSA-N -1 0 175.184 -0.134 20 0 ABADRM C[C@@H](C(=O)[O-])[N@H+](C)CCC(=O)[O-] 62454074 600228466 /nfs/dbraw/zinc/22/84/66/600228466.db2.gz CSOWWQKPPPZZRZ-YFKPBYRVSA-N -1 0 175.184 -0.134 20 0 ABADRM Cc1nonc1C(=O)NCCC(=O)[O-] 379666693 600387421 /nfs/dbraw/zinc/38/74/21/600387421.db2.gz XVHSJWURWMZFKM-UHFFFAOYSA-N -1 0 199.166 -0.417 20 0 ABADRM Cc1nonc1C(=O)N[C@@H](C)C(=O)[O-] 306407061 600387653 /nfs/dbraw/zinc/38/76/53/600387653.db2.gz XEOYRRKRBVXVKA-BYPYZUCNSA-N -1 0 199.166 -0.419 20 0 ABADRM O=C([O-])COC(=O)c1cocn1 738616275 600422243 /nfs/dbraw/zinc/42/22/43/600422243.db2.gz NKJTZKSWKGGOGR-UHFFFAOYSA-N -1 0 171.108 -0.084 20 0 ABADRM CCOC(=O)Cn1cnc(C(=O)[O-])n1 737144120 600472949 /nfs/dbraw/zinc/47/29/49/600472949.db2.gz JEQMQIKGBPPWMF-UHFFFAOYSA-N -1 0 199.166 -0.461 20 0 ABADRM O=C([O-])c1ncn(CC(=O)C2CC2)n1 740283657 600473351 /nfs/dbraw/zinc/47/33/51/600473351.db2.gz GEVCIOUCBBMNHY-UHFFFAOYSA-N -1 0 195.178 -0.045 20 0 ABADRM O=C([O-])COC(=O)C1=COCC1 739818814 600537213 /nfs/dbraw/zinc/53/72/13/600537213.db2.gz DNMGHEJJUGYDCJ-UHFFFAOYSA-N -1 0 172.136 -0.082 20 0 ABADRM O=C([O-])CNC(=O)c1ncccn1 149513434 600564303 /nfs/dbraw/zinc/56/43/03/600564303.db2.gz KKZRNNLCGJAXLA-UHFFFAOYSA-N -1 0 181.151 -0.709 20 0 ABADRM O=C([O-])CNC(=O)C1=CCCCO1 738610223 600653706 /nfs/dbraw/zinc/65/37/06/600653706.db2.gz GDWDPRVCDOZRHI-UHFFFAOYSA-N -1 0 185.179 -0.119 20 0 ABADRM NS(=O)(=O)CCSCC(=O)[O-] 738445814 600687314 /nfs/dbraw/zinc/68/73/14/600687314.db2.gz XLWRXKFLQYOANR-UHFFFAOYSA-N -1 0 199.253 -0.907 20 0 ABADRM Cn1ccnc1C(=O)NCCC(=O)[O-] 738408850 600800484 /nfs/dbraw/zinc/80/04/84/600800484.db2.gz VNUMVUGKKOIZCU-UHFFFAOYSA-N -1 0 197.194 -0.375 20 0 ABADRM Cn1cc(/C=C(\C#N)C(=O)[O-])nn1 379409927 600816523 /nfs/dbraw/zinc/81/65/23/600816523.db2.gz DYMARXZFFFIVGC-GORDUTHDSA-N -1 0 178.151 -0.193 20 0 ABADRM CN(CC(=O)[O-])C(=O)Cn1ccnc1 393690150 600881938 /nfs/dbraw/zinc/88/19/38/600881938.db2.gz OVBGDARTKCAEBZ-UHFFFAOYSA-N -1 0 197.194 -0.574 20 0 ABADRM COC(=O)CN(C)C(C)(C)C(=O)[O-] 737604347 600953257 /nfs/dbraw/zinc/95/32/57/600953257.db2.gz JQJCXDOLRCXQRM-UHFFFAOYSA-N -1 0 189.211 -0.046 20 0 ABADRM CNC(=O)CN(C)[C@H](C)C(=O)[O-] 37250199 600976186 /nfs/dbraw/zinc/97/61/86/600976186.db2.gz RYEFNVXFKCRLPK-RXMQYKEDSA-N -1 0 174.200 -0.863 20 0 ABADRM CNC(=O)CN(C)[C@@H](C)C(=O)[O-] 37250197 600976471 /nfs/dbraw/zinc/97/64/71/600976471.db2.gz RYEFNVXFKCRLPK-YFKPBYRVSA-N -1 0 174.200 -0.863 20 0 ABADRM CC[C@H](C(=O)[O-])N(C)CC(N)=O 37374513 600989235 /nfs/dbraw/zinc/98/92/35/600989235.db2.gz WTZCUFAYNIMNDB-RXMQYKEDSA-N -1 0 174.200 -0.733 20 0 ABADRM CC[C@@H](C(=O)[O-])N(C)CC(N)=O 37374511 600989241 /nfs/dbraw/zinc/98/92/41/600989241.db2.gz WTZCUFAYNIMNDB-YFKPBYRVSA-N -1 0 174.200 -0.733 20 0 ABADRM C[C@H](C(=O)[O-])N(C)Cc1nc[nH]n1 379386994 601039487 /nfs/dbraw/zinc/03/94/87/601039487.db2.gz ZOSFAHWFGWOHEK-RXMQYKEDSA-N -1 0 184.199 -0.290 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)Cc1nc[nH]n1 379386995 601039761 /nfs/dbraw/zinc/03/97/61/601039761.db2.gz ZOSFAHWFGWOHEK-YFKPBYRVSA-N -1 0 184.199 -0.290 20 0 ABADRM O=C([O-])[C@@H]1C[C@H]1C(=O)N1CC[C@@H](O)C1 227233657 601107623 /nfs/dbraw/zinc/10/76/23/601107623.db2.gz AYRBWRQIIONTEY-FSDSQADBSA-N -1 0 199.206 -0.700 20 0 ABADRM O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CC[C@@H](O)C1 227233649 601107702 /nfs/dbraw/zinc/10/77/02/601107702.db2.gz AYRBWRQIIONTEY-DSYKOEDSSA-N -1 0 199.206 -0.700 20 0 ABADRM C/C(=C/CN(C)CC(N)=O)C(=O)[O-] 84002364 601157063 /nfs/dbraw/zinc/15/70/63/601157063.db2.gz LJYUTLGBROPUJL-UTCJRWHESA-N -1 0 186.211 -0.566 20 0 ABADRM C[C@@H](CO)SC[C@H](O)CC(=O)[O-] 162320436 601207969 /nfs/dbraw/zinc/20/79/69/601207969.db2.gz BUNGAGZWDGRTGK-NTSWFWBYSA-N -1 0 194.252 -0.064 20 0 ABADRM C[C@H](CO)SC[C@H](O)CC(=O)[O-] 162320567 601207990 /nfs/dbraw/zinc/20/79/90/601207990.db2.gz BUNGAGZWDGRTGK-PHDIDXHHSA-N -1 0 194.252 -0.064 20 0 ABADRM C[C@@H](SC[C@@H](O)CO)C(=O)[O-] 58849682 601222189 /nfs/dbraw/zinc/22/21/89/601222189.db2.gz WGMWWVUNLIYXPZ-UHNVWZDZSA-N -1 0 180.225 -0.454 20 0 ABADRM C[C@H](SC[C@H](O)CO)C(=O)[O-] 58849676 601222243 /nfs/dbraw/zinc/22/22/43/601222243.db2.gz WGMWWVUNLIYXPZ-CRCLSJGQSA-N -1 0 180.225 -0.454 20 0 ABADRM C[C@@H](SC[C@H](O)CO)C(=O)[O-] 58849678 601222384 /nfs/dbraw/zinc/22/23/84/601222384.db2.gz WGMWWVUNLIYXPZ-RFZPGFLSSA-N -1 0 180.225 -0.454 20 0 ABADRM C[C@H](SC[C@@H](O)CO)C(=O)[O-] 58849680 601222416 /nfs/dbraw/zinc/22/24/16/601222416.db2.gz WGMWWVUNLIYXPZ-WHFBIAKZSA-N -1 0 180.225 -0.454 20 0 ABADRM C[C@@H](CS(=O)(=O)CCO)C(=O)[O-] 379316922 601293889 /nfs/dbraw/zinc/29/38/89/601293889.db2.gz CNNVQGQQJPHNCO-YFKPBYRVSA-N -1 0 196.224 -0.886 20 0 ABADRM C[C@H](CS(=O)(=O)CCO)C(=O)[O-] 379316921 601293909 /nfs/dbraw/zinc/29/39/09/601293909.db2.gz CNNVQGQQJPHNCO-RXMQYKEDSA-N -1 0 196.224 -0.886 20 0 ABADRM C[C@@H](CC(=O)[O-])S(=O)(=O)CCO 379323372 601293936 /nfs/dbraw/zinc/29/39/36/601293936.db2.gz POVDKHDDMDVHTO-YFKPBYRVSA-N -1 0 196.224 -0.743 20 0 ABADRM C[C@H](CC(=O)[O-])S(=O)(=O)CCO 379323371 601294051 /nfs/dbraw/zinc/29/40/51/601294051.db2.gz POVDKHDDMDVHTO-RXMQYKEDSA-N -1 0 196.224 -0.743 20 0 ABADRM CN(CCC(=O)[O-])Cc1nc[nH]n1 388713099 601319601 /nfs/dbraw/zinc/31/96/01/601319601.db2.gz QCQLCMRVCUYRPR-UHFFFAOYSA-N -1 0 184.199 -0.289 20 0 ABADRM O=Cc1ccc(C(=O)NCC(=O)[O-])[nH]1 238608197 601331385 /nfs/dbraw/zinc/33/13/85/601331385.db2.gz MOTRIYBURUBDSU-UHFFFAOYSA-N -1 0 196.162 -0.358 20 0 ABADRM Cc1nc2n(n1)CCN(CC(=O)[O-])C2 306258231 601423470 /nfs/dbraw/zinc/42/34/70/601423470.db2.gz ZOVZOPKBWAGHTR-UHFFFAOYSA-N -1 0 196.210 -0.513 20 0 ABADRM C#CCN(CC#C)C(=O)CCC(=O)[O-] 150203433 601498850 /nfs/dbraw/zinc/49/88/50/601498850.db2.gz LHVUHFJLWKNVAO-UHFFFAOYSA-N -1 0 193.202 -0.054 20 0 ABADRM NS(=O)(=O)CC1(CC(=O)[O-])CC1 689291126 601504322 /nfs/dbraw/zinc/50/43/22/601504322.db2.gz QOXITIVAZZGYOY-UHFFFAOYSA-N -1 0 193.224 -0.470 20 0 ABADRM Cc1cc(CC(=O)NCC(=O)[O-])n[nH]1 82245584 601636306 /nfs/dbraw/zinc/63/63/06/601636306.db2.gz XOAYFKVDDHQNHH-UHFFFAOYSA-N -1 0 197.194 -0.539 20 0 ABADRM C[C@@H]1CN(C(N)=O)C[C@@H]1C(=O)[O-] 82557620 601636573 /nfs/dbraw/zinc/63/65/73/601636573.db2.gz CMYGALDPYAOTNG-UHNVWZDZSA-N -1 0 172.184 -0.282 20 0 ABADRM C[C@H]1CN(C(N)=O)C[C@@H]1C(=O)[O-] 82557621 601636692 /nfs/dbraw/zinc/63/66/92/601636692.db2.gz CMYGALDPYAOTNG-WHFBIAKZSA-N -1 0 172.184 -0.282 20 0 ABADRM C[C@@H]1CN(C(N)=O)C[C@H]1C(=O)[O-] 82557622 601636709 /nfs/dbraw/zinc/63/67/09/601636709.db2.gz CMYGALDPYAOTNG-RFZPGFLSSA-N -1 0 172.184 -0.282 20 0 ABADRM C[C@H]1CN(C(N)=O)C[C@H]1C(=O)[O-] 82557623 601636716 /nfs/dbraw/zinc/63/67/16/601636716.db2.gz CMYGALDPYAOTNG-CRCLSJGQSA-N -1 0 172.184 -0.282 20 0 ABADRM CNC(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1 82558570 601636974 /nfs/dbraw/zinc/63/69/74/601636974.db2.gz JVCPCHCWRULFDA-PHDIDXHHSA-N -1 0 186.211 -0.022 20 0 ABADRM CNC(=O)N1C[C@H](C)[C@@H](C(=O)[O-])C1 82558569 601637034 /nfs/dbraw/zinc/63/70/34/601637034.db2.gz JVCPCHCWRULFDA-WDSKDSINSA-N -1 0 186.211 -0.022 20 0 ABADRM CNC(=O)N1C[C@@H](C)[C@@H](C(=O)[O-])C1 82558568 601637044 /nfs/dbraw/zinc/63/70/44/601637044.db2.gz JVCPCHCWRULFDA-RITPCOANSA-N -1 0 186.211 -0.022 20 0 ABADRM CNC(=O)N1C[C@@H](C(=O)[O-])[C@@H](C)C1 82558571 601637111 /nfs/dbraw/zinc/63/71/11/601637111.db2.gz JVCPCHCWRULFDA-NTSWFWBYSA-N -1 0 186.211 -0.022 20 0 ABADRM O=C([O-])CCCS(=O)(=O)CCO 58261323 601638025 /nfs/dbraw/zinc/63/80/25/601638025.db2.gz NTYQRGQVSNIBBY-UHFFFAOYSA-N -1 0 196.224 -0.742 20 0 ABADRM COC[C@@](C)(NC(=O)OC)C(=O)[O-] 392848345 601691603 /nfs/dbraw/zinc/69/16/03/601691603.db2.gz ZNLXLRJAYHLUTK-SSDOTTSWSA-N -1 0 191.183 -0.168 20 0 ABADRM COC[C@](C)(NC(=O)OC)C(=O)[O-] 392848349 601691822 /nfs/dbraw/zinc/69/18/22/601691822.db2.gz ZNLXLRJAYHLUTK-ZETCQYMHSA-N -1 0 191.183 -0.168 20 0 ABADRM C[C@@H](NC(=O)[O-])C(=O)N(C)C 142357439 601742615 /nfs/dbraw/zinc/74/26/15/601742615.db2.gz BLGROVFMSGKXOF-SCSAIBSYSA-N -1 0 160.173 -0.269 20 0 ABADRM C[C@H](NCc1nccn1C)C(=O)[O-] 22861756 601800404 /nfs/dbraw/zinc/80/04/04/601800404.db2.gz ZKHZYVXGMJNTGG-LURJTMIESA-N -1 0 183.211 -0.017 20 0 ABADRM CN(CC(=O)[O-])Cc1ncc[nH]1 388401716 601815988 /nfs/dbraw/zinc/81/59/88/601815988.db2.gz OOFFLOYVIVJFOZ-UHFFFAOYSA-N -1 0 169.184 -0.074 20 0 ABADRM C[C@H](O)CNC(=O)[C@@H]1C[C@H]1C(=O)[O-] 227242341 601933953 /nfs/dbraw/zinc/93/39/53/601933953.db2.gz HMFRDZLWLKMZHF-KVQBGUIXSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@H](O)CNC(=O)[C@H]1C[C@H]1C(=O)[O-] 227242344 601934051 /nfs/dbraw/zinc/93/40/51/601934051.db2.gz HMFRDZLWLKMZHF-HCWXCVPCSA-N -1 0 187.195 -0.796 20 0 ABADRM NC(=O)CCNC(=O)[O-] 143450561 602056108 /nfs/dbraw/zinc/05/61/08/602056108.db2.gz NOQUUGGQOULQHP-UHFFFAOYSA-N -1 0 132.119 -0.871 20 0 ABADRM CCOC[C@@H](C(=O)[O-])N(C)C(C)=O 829978836 602080904 /nfs/dbraw/zinc/08/09/04/602080904.db2.gz QPOKNDSLALBRLN-ZETCQYMHSA-N -1 0 189.211 -0.046 20 0 ABADRM CCOC[C@H](C(=O)[O-])N(C)C(C)=O 829978835 602081077 /nfs/dbraw/zinc/08/10/77/602081077.db2.gz QPOKNDSLALBRLN-SSDOTTSWSA-N -1 0 189.211 -0.046 20 0 ABADRM C[C@H]1C[C@@H]1NC(=O)CNC(=O)[O-] 307517494 602153548 /nfs/dbraw/zinc/15/35/48/602153548.db2.gz UJNKMYBAYTZGEP-WHFBIAKZSA-N -1 0 172.184 -0.221 20 0 ABADRM C[C@@H]1C[C@@H]1NC(=O)CNC(=O)[O-] 307517493 602153706 /nfs/dbraw/zinc/15/37/06/602153706.db2.gz UJNKMYBAYTZGEP-UHNVWZDZSA-N -1 0 172.184 -0.221 20 0 ABADRM C[C@H]1C[C@H]1NC(=O)CNC(=O)[O-] 307517491 602153806 /nfs/dbraw/zinc/15/38/06/602153806.db2.gz UJNKMYBAYTZGEP-CRCLSJGQSA-N -1 0 172.184 -0.221 20 0 ABADRM C[C@@H]1C[C@H]1NC(=O)CNC(=O)[O-] 307517492 602153814 /nfs/dbraw/zinc/15/38/14/602153814.db2.gz UJNKMYBAYTZGEP-RFZPGFLSSA-N -1 0 172.184 -0.221 20 0 ABADRM CCOCC(=O)OCCNC(=O)[O-] 737161764 602220169 /nfs/dbraw/zinc/22/01/69/602220169.db2.gz KEIJOFJXRGTLGG-UHFFFAOYSA-N -1 0 191.183 -0.166 20 0 ABADRM Cc1nonc1C(=O)N[C@H](C)C(=O)[O-] 306407062 602244712 /nfs/dbraw/zinc/24/47/12/602244712.db2.gz XEOYRRKRBVXVKA-SCSAIBSYSA-N -1 0 199.166 -0.419 20 0 ABADRM O=C([O-])[C@@H]1C[C@@H](O)CN1CCF 163728687 602326748 /nfs/dbraw/zinc/32/67/48/602326748.db2.gz NPRRWAJJVSYVRE-RITPCOANSA-N -1 0 177.175 -0.524 20 0 ABADRM COCCCOC(=O)CNC(=O)[O-] 737763430 602428282 /nfs/dbraw/zinc/42/82/82/602428282.db2.gz XMIIXZVEUVPAKQ-UHFFFAOYSA-N -1 0 191.183 -0.166 20 0 ABADRM O=C([O-])NCC(=O)O[C@H]1CCOC1 739937514 602478305 /nfs/dbraw/zinc/47/83/05/602478305.db2.gz YWVIKXMTPPJLOE-YFKPBYRVSA-N -1 0 189.167 -0.414 20 0 ABADRM O=C([O-])NCC(=O)O[C@@H]1CCOC1 739937513 602478378 /nfs/dbraw/zinc/47/83/78/602478378.db2.gz YWVIKXMTPPJLOE-RXMQYKEDSA-N -1 0 189.167 -0.414 20 0 ABADRM O=C([O-])NCC(=O)NC1CCC1 307008577 602517765 /nfs/dbraw/zinc/51/77/65/602517765.db2.gz HCJURNJHQINHGX-UHFFFAOYSA-N -1 0 172.184 -0.077 20 0 ABADRM O=C([O-])N1CCn2cnnc2C1 164179227 602569341 /nfs/dbraw/zinc/56/93/41/602569341.db2.gz FEIFGOHHTAAOMB-UHFFFAOYSA-N -1 0 168.156 -0.228 20 0 ABADRM CN(CCN1CCOCC1)C(=O)[O-] 196542027 602670565 /nfs/dbraw/zinc/67/05/65/602670565.db2.gz YZBPJCAJHFJTDQ-UHFFFAOYSA-N -1 0 188.227 -0.072 20 0 ABADRM CN1C[C@H](NC(=O)[O-])CC1=O 220884691 602670600 /nfs/dbraw/zinc/67/06/00/602670600.db2.gz YDIOBXUPRDYTQF-SCSAIBSYSA-N -1 0 158.157 -0.515 20 0 ABADRM CN1C[C@@H](NC(=O)[O-])CC1=O 166014765 602670594 /nfs/dbraw/zinc/67/05/94/602670594.db2.gz YDIOBXUPRDYTQF-BYPYZUCNSA-N -1 0 158.157 -0.515 20 0 ABADRM O=C([O-])N1CCS(=O)(=O)CC1 59612910 602670951 /nfs/dbraw/zinc/67/09/51/602670951.db2.gz YPMQYIFFTKAPPZ-UHFFFAOYSA-N -1 0 179.197 -0.605 20 0 ABADRM CCS(=O)(=O)CCNC(=O)[O-] 199625405 602670912 /nfs/dbraw/zinc/67/09/12/602670912.db2.gz MFGJAQCUJZNMFZ-UHFFFAOYSA-N -1 0 181.213 -0.311 20 0 ABADRM O=C([O-])NCCn1cncn1 739980143 602679915 /nfs/dbraw/zinc/67/99/15/602679915.db2.gz HOPCZHDJHHQYCO-UHFFFAOYSA-N -1 0 156.145 -0.454 20 0 ABADRM CCNS(=O)(=O)CCNC(=O)[O-] 737121866 602742570 /nfs/dbraw/zinc/74/25/70/602742570.db2.gz BTBSSIMBLYBKDK-UHFFFAOYSA-N -1 0 196.228 -0.807 20 0 ABADRM COCCN(CC(=O)OC)C(=O)[O-] 737779343 602874065 /nfs/dbraw/zinc/87/40/65/602874065.db2.gz AOOBDVTYIMBSCY-UHFFFAOYSA-N -1 0 191.183 -0.214 20 0 ABADRM O=C([O-])N[C@@H]1CCc2ncnn2C1 739929050 602874725 /nfs/dbraw/zinc/87/47/25/602874725.db2.gz YUYXRYLLHMQLCC-RXMQYKEDSA-N -1 0 182.183 -0.140 20 0 ABADRM O=C([O-])N[C@H]1CCc2ncnn2C1 739929051 602874937 /nfs/dbraw/zinc/87/49/37/602874937.db2.gz YUYXRYLLHMQLCC-YFKPBYRVSA-N -1 0 182.183 -0.140 20 0 ABADRM CN1CC[C@@H](NC(=O)[O-])C1=O 143929819 602879559 /nfs/dbraw/zinc/87/95/59/602879559.db2.gz NLSMACCCOOFMSR-SCSAIBSYSA-N -1 0 158.157 -0.515 20 0 ABADRM O=C([O-])N1CCCS(=O)(=O)CC1 739928892 602880157 /nfs/dbraw/zinc/88/01/57/602880157.db2.gz ZORPGZXAMPJJAS-UHFFFAOYSA-N -1 0 193.224 -0.215 20 0 ABADRM O=C([O-])NCC(=O)OCCCCO 739936327 602926248 /nfs/dbraw/zinc/92/62/48/602926248.db2.gz KWGWBNMRNXISBO-UHFFFAOYSA-N -1 0 191.183 -0.430 20 0 ABADRM CCN1CCO[C@H](CNC(=O)[O-])C1 737123482 602928277 /nfs/dbraw/zinc/92/82/77/602928277.db2.gz VFYVCURTNFYZQW-SSDOTTSWSA-N -1 0 188.227 -0.025 20 0 ABADRM CCN1CCO[C@@H](CNC(=O)[O-])C1 737123483 602928580 /nfs/dbraw/zinc/92/85/80/602928580.db2.gz VFYVCURTNFYZQW-ZETCQYMHSA-N -1 0 188.227 -0.025 20 0 ABADRM O=C([O-])NCC(=O)OCCF 739935803 602929532 /nfs/dbraw/zinc/92/95/32/602929532.db2.gz BSNYDVKSULAPJL-UHFFFAOYSA-N -1 0 165.120 -0.233 20 0 ABADRM C[S@](=O)CCNC(=O)[O-] 738180242 602966223 /nfs/dbraw/zinc/96/62/23/602966223.db2.gz UCWDBMOVPODFBY-VIFPVBQESA-N -1 0 151.187 -0.368 20 0 ABADRM C[S@@](=O)CCNC(=O)[O-] 738180233 602966446 /nfs/dbraw/zinc/96/64/46/602966446.db2.gz UCWDBMOVPODFBY-SECBINFHSA-N -1 0 151.187 -0.368 20 0 ABADRM COC[C@H](C)OC(=O)CNC(=O)[O-] 737749168 602997534 /nfs/dbraw/zinc/99/75/34/602997534.db2.gz XEZJYXGDRYPKBC-YFKPBYRVSA-N -1 0 191.183 -0.168 20 0 ABADRM COC[C@@H](C)OC(=O)CNC(=O)[O-] 737749165 602997589 /nfs/dbraw/zinc/99/75/89/602997589.db2.gz XEZJYXGDRYPKBC-RXMQYKEDSA-N -1 0 191.183 -0.168 20 0 ABADRM O=C([O-])N[C@@H]1CCCS(=O)(=O)C1 739929058 603083639 /nfs/dbraw/zinc/08/36/39/603083639.db2.gz ZKKVDRHFJRPOPD-RXMQYKEDSA-N -1 0 193.224 -0.169 20 0 ABADRM O=C([O-])N[C@H]1CCCS(=O)(=O)C1 739929059 603084501 /nfs/dbraw/zinc/08/45/01/603084501.db2.gz ZKKVDRHFJRPOPD-YFKPBYRVSA-N -1 0 193.224 -0.169 20 0 ABADRM C[C@@H](CC(N)=O)NC(=O)[O-] 824750323 603119875 /nfs/dbraw/zinc/11/98/75/603119875.db2.gz CCYZSNJNWGPSTB-VKHMYHEASA-N -1 0 146.146 -0.482 20 0 ABADRM C[C@H](CC(N)=O)NC(=O)[O-] 824750317 603119905 /nfs/dbraw/zinc/11/99/05/603119905.db2.gz CCYZSNJNWGPSTB-GSVOUGTGSA-N -1 0 146.146 -0.482 20 0 ABADRM O=C([O-])N1CCN2C(=O)NC[C@H]2C1 832042807 603502320 /nfs/dbraw/zinc/50/23/20/603502320.db2.gz SBLBOJYMICPLAO-YFKPBYRVSA-N -1 0 185.183 -0.626 20 0 ABADRM O=C([O-])N1CCN2C(=O)NC[C@@H]2C1 832042783 603502413 /nfs/dbraw/zinc/50/24/13/603502413.db2.gz SBLBOJYMICPLAO-RXMQYKEDSA-N -1 0 185.183 -0.626 20 0 ABADRM O=C([O-])NCC(=O)NCc1ccc[nH]1 739932510 603857926 /nfs/dbraw/zinc/85/79/26/603857926.db2.gz KTYMLMFGJDPLFZ-UHFFFAOYSA-N -1 0 197.194 -0.102 20 0 ABADRM CN(C(=O)CNC(=O)[O-])c1cn[nH]c1 827766020 603908367 /nfs/dbraw/zinc/90/83/67/603908367.db2.gz YBVPQCGBXUBRHY-UHFFFAOYSA-N -1 0 198.182 -0.360 20 0 ABADRM CN1CCC[C@H](NC(=O)[O-])C1=O 144476370 604046850 /nfs/dbraw/zinc/04/68/50/604046850.db2.gz YWDRJZCILAIDLB-YFKPBYRVSA-N -1 0 172.184 -0.125 20 0 ABADRM CN1CCC[C@@H](NC(=O)[O-])C1=O 144476189 604046915 /nfs/dbraw/zinc/04/69/15/604046915.db2.gz YWDRJZCILAIDLB-RXMQYKEDSA-N -1 0 172.184 -0.125 20 0 ABADRM O=C([O-])N1CCN(C2CC2)C(=O)C1 832031601 604048836 /nfs/dbraw/zinc/04/88/36/604048836.db2.gz SMUOZLGXBSFDNK-UHFFFAOYSA-N -1 0 184.195 -0.029 20 0 ABADRM C[C@@H]1CO[C@H](CO)CN1CC(=O)[O-] 88092680 604352189 /nfs/dbraw/zinc/35/21/89/604352189.db2.gz SIXFQSAOMXLNPI-RQJHMYQMSA-N -1 0 189.211 -0.847 20 0 ABADRM C[C@H]1CO[C@@H](CO)CN1CC(=O)[O-] 88092683 604352379 /nfs/dbraw/zinc/35/23/79/604352379.db2.gz SIXFQSAOMXLNPI-NKWVEPMBSA-N -1 0 189.211 -0.847 20 0 ABADRM C[C@@H]1CO[C@@H](CO)CN1CC(=O)[O-] 88092682 604352500 /nfs/dbraw/zinc/35/25/00/604352500.db2.gz SIXFQSAOMXLNPI-RNFRBKRXSA-N -1 0 189.211 -0.847 20 0 ABADRM C[C@H]1CO[C@H](CO)CN1CC(=O)[O-] 88092681 604352706 /nfs/dbraw/zinc/35/27/06/604352706.db2.gz SIXFQSAOMXLNPI-BQBZGAKWSA-N -1 0 189.211 -0.847 20 0 ABADRM C[C@H](NC(=O)c1ccnnc1)C(=O)[O-] 159352106 604367103 /nfs/dbraw/zinc/36/71/03/604367103.db2.gz JOUPCCKCMYPOAQ-YFKPBYRVSA-N -1 0 195.178 -0.321 20 0 ABADRM O=C(NC1CC1)NC1CN(C(=O)[O-])C1 740391499 604396837 /nfs/dbraw/zinc/39/68/37/604396837.db2.gz CBXBIFRHMBHOOZ-UHFFFAOYSA-N -1 0 199.210 -0.190 20 0 ABADRM CN(C)C(=O)NC1CN(C(=O)[O-])C1 739601278 604420741 /nfs/dbraw/zinc/42/07/41/604420741.db2.gz ZPVNYKYRVSSTJE-UHFFFAOYSA-N -1 0 187.199 -0.380 20 0 ABADRM CN(CC(=O)[O-])Cc1cnnn1C 394827647 604539398 /nfs/dbraw/zinc/53/93/98/604539398.db2.gz PYXOPNCSWWNOFL-UHFFFAOYSA-N -1 0 184.199 -0.669 20 0 ABADRM CC(C)(F)C(=O)NC[C@H](O)C(=O)[O-] 308166923 604546002 /nfs/dbraw/zinc/54/60/02/604546002.db2.gz ZQEZDPXCFQEXJT-BYPYZUCNSA-N -1 0 193.174 -0.704 20 0 ABADRM C[C@@H](O)CNC(=O)[C@H]1C[C@H]1C(=O)[O-] 227242075 604562844 /nfs/dbraw/zinc/56/28/44/604562844.db2.gz HMFRDZLWLKMZHF-NGJCXOISSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@@H](O)CNC(=O)[C@H]1C[C@@H]1C(=O)[O-] 37792857 604562950 /nfs/dbraw/zinc/56/29/50/604562950.db2.gz HMFRDZLWLKMZHF-SRQIZXRXSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@@H](O)CNC(=O)[C@@H]1C[C@H]1C(=O)[O-] 227242072 604563002 /nfs/dbraw/zinc/56/30/02/604563002.db2.gz HMFRDZLWLKMZHF-HSUXUTPPSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@@H](O)CNC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 37792855 604563008 /nfs/dbraw/zinc/56/30/08/604563008.db2.gz HMFRDZLWLKMZHF-PBXRRBTRSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@@H](CCO)NC(=O)CNC(=O)[O-] 824810743 604624225 /nfs/dbraw/zinc/62/42/25/604624225.db2.gz SUIAZQFISAMHBD-YFKPBYRVSA-N -1 0 190.199 -0.859 20 0 ABADRM C[C@H](CCO)NC(=O)CNC(=O)[O-] 824810742 604624412 /nfs/dbraw/zinc/62/44/12/604624412.db2.gz SUIAZQFISAMHBD-RXMQYKEDSA-N -1 0 190.199 -0.859 20 0 ABADRM C[C@H](O)CNC(=O)[C@@H](C)CC(=O)[O-] 827803496 604693204 /nfs/dbraw/zinc/69/32/04/604693204.db2.gz MMSZHTLBJDZBOA-WDSKDSINSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@@H](CC(=O)[O-])C(=O)NC[C@@H](C)O 827803493 604693326 /nfs/dbraw/zinc/69/33/26/604693326.db2.gz MMSZHTLBJDZBOA-NTSWFWBYSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@@H](O)CNC(=O)[C@H](C)CC(=O)[O-] 827803494 604693098 /nfs/dbraw/zinc/69/30/98/604693098.db2.gz MMSZHTLBJDZBOA-PHDIDXHHSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@H](O)CNC(=O)CCNC(=O)[O-] 827802659 604693236 /nfs/dbraw/zinc/69/32/36/604693236.db2.gz GUVMZXVKUDLUCE-YFKPBYRVSA-N -1 0 190.199 -0.859 20 0 ABADRM C[C@H](O)CNC(=O)[C@H](C)CC(=O)[O-] 827803495 604693394 /nfs/dbraw/zinc/69/33/94/604693394.db2.gz MMSZHTLBJDZBOA-RITPCOANSA-N -1 0 189.211 -0.406 20 0 ABADRM CN(CCC(=O)[O-])Cc1nncn1C 150231418 604736976 /nfs/dbraw/zinc/73/69/76/604736976.db2.gz GFIDSQKUSXYTGN-UHFFFAOYSA-N -1 0 198.226 -0.278 20 0 ABADRM CC(=O)NC1CN(C(=O)[O-])C1 738549328 604751521 /nfs/dbraw/zinc/75/15/21/604751521.db2.gz GBTPAHJZHGUQJX-UHFFFAOYSA-N -1 0 158.157 -0.515 20 0 ABADRM COCC(=O)NC1CN(C(=O)[O-])C1 739806452 604763210 /nfs/dbraw/zinc/76/32/10/604763210.db2.gz SUHGLFCQDLLKDB-UHFFFAOYSA-N -1 0 188.183 -0.889 20 0 ABADRM O=C(NC1CN(C(=O)[O-])C1)C1CC1 740404832 604763856 /nfs/dbraw/zinc/76/38/56/604763856.db2.gz VYYPRGISSXBCQR-UHFFFAOYSA-N -1 0 184.195 -0.125 20 0 ABADRM C[C@H](CO)NC(=O)[C@@H]1C[C@H]1C(=O)[O-] 227237106 604836644 /nfs/dbraw/zinc/83/66/44/604836644.db2.gz PFWYDBCHXFOKGJ-HSUXUTPPSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@H](CO)NC(=O)[C@H]1C[C@H]1C(=O)[O-] 227237111 604836683 /nfs/dbraw/zinc/83/66/83/604836683.db2.gz PFWYDBCHXFOKGJ-NGJCXOISSA-N -1 0 187.195 -0.796 20 0 ABADRM CCNC(=O)[C@H](C)NC(=O)[O-] 149670074 604939235 /nfs/dbraw/zinc/93/92/35/604939235.db2.gz IDKJTORMOYERJR-BYPYZUCNSA-N -1 0 160.173 -0.221 20 0 ABADRM COC(=O)NC1CN(C(=O)[O-])C1 739778123 604946934 /nfs/dbraw/zinc/94/69/34/604946934.db2.gz XZYCDBKPBMUYDJ-UHFFFAOYSA-N -1 0 174.156 -0.295 20 0 ABADRM C[C@@H](CO)NC(=O)[C@H]1C[C@@H]1C(=O)[O-] 37792898 604957621 /nfs/dbraw/zinc/95/76/21/604957621.db2.gz PFWYDBCHXFOKGJ-ZLUOBGJFSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@@H](CO)NC(=O)[C@H]1C[C@H]1C(=O)[O-] 227238319 604957803 /nfs/dbraw/zinc/95/78/03/604957803.db2.gz PFWYDBCHXFOKGJ-HCWXCVPCSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@@H](CO)NC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 37792896 604957882 /nfs/dbraw/zinc/95/78/82/604957882.db2.gz PFWYDBCHXFOKGJ-JKUQZMGJSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@@H](CO)NC(=O)[C@@H]1C[C@H]1C(=O)[O-] 227238315 604957915 /nfs/dbraw/zinc/95/79/15/604957915.db2.gz PFWYDBCHXFOKGJ-KVQBGUIXSA-N -1 0 187.195 -0.796 20 0 ABADRM CN(CC(=O)[O-])Cc1cn(C)nn1 234278171 604966616 /nfs/dbraw/zinc/96/66/16/604966616.db2.gz ITPGXKQAIHNGNK-UHFFFAOYSA-N -1 0 184.199 -0.669 20 0 ABADRM C[C@H](C(N)=O)N(C)C(=O)[O-] 223245260 605000289 /nfs/dbraw/zinc/00/02/89/605000289.db2.gz VEMNVGBRALJFPL-GSVOUGTGSA-N -1 0 146.146 -0.530 20 0 ABADRM C[C@@H](C(N)=O)N(C)C(=O)[O-] 223245196 605000591 /nfs/dbraw/zinc/00/05/91/605000591.db2.gz VEMNVGBRALJFPL-VKHMYHEASA-N -1 0 146.146 -0.530 20 0 ABADRM CC(C)C(=O)NC[C@H](O)C(=O)[O-] 85225782 605023910 /nfs/dbraw/zinc/02/39/10/605023910.db2.gz DTUBIAORVKXVKF-YFKPBYRVSA-N -1 0 175.184 -0.796 20 0 ABADRM C[C@@H]1C[C@H]1C(=O)NC[C@H](O)C(=O)[O-] 85225550 605024737 /nfs/dbraw/zinc/02/47/37/605024737.db2.gz UBNBPANJZAVMLG-PBXRRBTRSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@H]1C[C@H]1C(=O)NC[C@H](O)C(=O)[O-] 85225553 605024840 /nfs/dbraw/zinc/02/48/40/605024840.db2.gz UBNBPANJZAVMLG-JKUQZMGJSA-N -1 0 187.195 -0.796 20 0 ABADRM CC(C)CC(=O)NC[C@H](O)C(=O)[O-] 85225403 605024882 /nfs/dbraw/zinc/02/48/82/605024882.db2.gz PFWIZUYFDLCJFH-LURJTMIESA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)(C)C(=O)NC[C@H](O)C(=O)[O-] 85225638 605024904 /nfs/dbraw/zinc/02/49/04/605024904.db2.gz LVXSOLWIOHKEHM-YFKPBYRVSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@H]1C[C@@H]1C(=O)NC[C@H](O)C(=O)[O-] 85225549 605024936 /nfs/dbraw/zinc/02/49/36/605024936.db2.gz UBNBPANJZAVMLG-ZLUOBGJFSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@@H]1C[C@@H]1C(=O)NC[C@H](O)C(=O)[O-] 85225546 605025041 /nfs/dbraw/zinc/02/50/41/605025041.db2.gz UBNBPANJZAVMLG-SRQIZXRXSA-N -1 0 187.195 -0.796 20 0 ABADRM CC1(C(=O)NC[C@H](O)C(=O)[O-])CC1 379344069 605086378 /nfs/dbraw/zinc/08/63/78/605086378.db2.gz ODHQLMARMLXXOJ-YFKPBYRVSA-N -1 0 187.195 -0.652 20 0 ABADRM CC(C)=CC(=O)NC[C@H](O)C(=O)[O-] 85226276 605090035 /nfs/dbraw/zinc/09/00/35/605090035.db2.gz WQXNUXIMGAMNHS-LURJTMIESA-N -1 0 187.195 -0.486 20 0 ABADRM O=C([O-])NCC(=O)NCCCF 393592240 605417861 /nfs/dbraw/zinc/41/78/61/605417861.db2.gz VTHFVJVWZWIJHR-UHFFFAOYSA-N -1 0 178.163 -0.270 20 0 ABADRM C[C@@H](O)CNC(=O)CCNC(=O)[O-] 827802657 605520771 /nfs/dbraw/zinc/52/07/71/605520771.db2.gz GUVMZXVKUDLUCE-RXMQYKEDSA-N -1 0 190.199 -0.859 20 0 ABADRM c1nc(-c2nnn[n-]2)nn1CC1CC1 95185675 606866224 /nfs/dbraw/zinc/86/62/24/606866224.db2.gz AXROXUBIUULMDF-UHFFFAOYSA-N -1 0 191.198 -0.132 20 0 ABADRM C#CCCn1cnc(-c2nnn[n-]2)n1 95118016 606871134 /nfs/dbraw/zinc/87/11/34/606871134.db2.gz YZTDIIZDYMCGGD-UHFFFAOYSA-N -1 0 189.182 -0.519 20 0 ABADRM C[C@H](CCO)CCN=c1nn[n-]n1C 397869022 410017130 /nfs/dbraw/zinc/01/71/30/410017130.db2.gz IDMVWVBDWYBQHQ-ZETCQYMHSA-N -1 0 199.258 -0.548 20 0 ABADRM C[C@@H](CCO)CCN=c1nn[n-]n1C 397869020 410017690 /nfs/dbraw/zinc/01/76/90/410017690.db2.gz IDMVWVBDWYBQHQ-SSDOTTSWSA-N -1 0 199.258 -0.548 20 0 ABADRM C[C@@H](CCCCO)N=c1nn[n-]n1C 398554265 410025200 /nfs/dbraw/zinc/02/52/00/410025200.db2.gz BMSODAUBGCYRSD-ZETCQYMHSA-N -1 0 199.258 -0.405 20 0 ABADRM C[C@H](CCCCO)N=c1nn[n-]n1C 398554257 410025210 /nfs/dbraw/zinc/02/52/10/410025210.db2.gz BMSODAUBGCYRSD-SSDOTTSWSA-N -1 0 199.258 -0.405 20 0 ABADRM O=C([O-])CCC(=O)N1CCCN1 400237983 410029210 /nfs/dbraw/zinc/02/92/10/410029210.db2.gz PGMLWFWCMGZDOF-UHFFFAOYSA-N -1 0 172.184 -0.412 20 0 ABADRM Cc1cn(C)nc1NC(=O)C(=O)[O-] 575529485 410088728 /nfs/dbraw/zinc/08/87/28/410088728.db2.gz ZRIYDRPDJMAVCC-UHFFFAOYSA-N -1 0 183.167 -0.248 20 0 ABADRM Cc1cncnc1NCc1nnn[n-]1 641370026 410157594 /nfs/dbraw/zinc/15/75/94/410157594.db2.gz KTMXCDSOKIYIDY-UHFFFAOYSA-N -1 0 191.198 -0.090 20 0 ABADRM O=C([O-])c1coc(=N[C@H]2C[C@@H](O)C2)[nH]1 649392398 410191963 /nfs/dbraw/zinc/19/19/63/410191963.db2.gz GDNHGLCKIDHQSL-SYDPRGILSA-N -1 0 198.178 -0.270 20 0 ABADRM C[C@@](O)(CNc1ncccn1)C(=O)[O-] 649402709 410195182 /nfs/dbraw/zinc/19/51/82/410195182.db2.gz YLDZZHGOLNHFQG-MRVPVSSYSA-N -1 0 197.194 -0.276 20 0 ABADRM C[C@](O)(CNc1ncccn1)C(=O)[O-] 649402710 410195739 /nfs/dbraw/zinc/19/57/39/410195739.db2.gz YLDZZHGOLNHFQG-QMMMGPOBSA-N -1 0 197.194 -0.276 20 0 ABADRM C[C@](O)(CNc1cnccn1)C(=O)[O-] 649402695 410197359 /nfs/dbraw/zinc/19/73/59/410197359.db2.gz PCMFFVNAZTXNJF-QMMMGPOBSA-N -1 0 197.194 -0.854 20 0 ABADRM C[C@@](O)(CNc1cnccn1)C(=O)[O-] 649402694 410197575 /nfs/dbraw/zinc/19/75/75/410197575.db2.gz PCMFFVNAZTXNJF-MRVPVSSYSA-N -1 0 197.194 -0.854 20 0 ABADRM C[C@@H](CCO)N(C)C(=O)C(=O)[O-] 649473557 410207778 /nfs/dbraw/zinc/20/77/78/410207778.db2.gz AMGASXRBYJRBPV-YFKPBYRVSA-N -1 0 175.184 -0.700 20 0 ABADRM C[C@H](CCO)N(C)C(=O)C(=O)[O-] 649473556 410208477 /nfs/dbraw/zinc/20/84/77/410208477.db2.gz AMGASXRBYJRBPV-RXMQYKEDSA-N -1 0 175.184 -0.700 20 0 ABADRM O=c1[n-]c(CN2CCC[C@@H](O)C2)n[nH]1 649893113 410248460 /nfs/dbraw/zinc/24/84/60/410248460.db2.gz DBZZVMUEZALQCU-ZCFIWIBFSA-N -1 0 198.226 -0.533 20 0 ABADRM CCC[C@](C)([NH2+]CC(N)=O)C(=O)[O-] 36808126 572071387 /nfs/dbraw/zinc/07/13/87/572071387.db2.gz FPIJVZDEVNMJGI-QMMMGPOBSA-N -1 0 188.227 -0.295 20 0 ABADRM CC(C)OCCO[N-]C(=O)[C@@H](C)O 308294867 573184576 /nfs/dbraw/zinc/18/45/76/573184576.db2.gz RZZHLXFFHKSNOF-SSDOTTSWSA-N -1 0 191.227 -0.160 20 0 ABADRM O=C([O-])C[N@H+]1C[C@H]2COC[C@@H](C1)O2 257971528 573212948 /nfs/dbraw/zinc/21/29/48/573212948.db2.gz ILDOFGPXDRITFT-KNVOCYPGSA-N -1 0 187.195 -0.829 20 0 ABADRM C[C@@](O)(C(=O)[N-]OCCO)C1CC1 308338980 573272089 /nfs/dbraw/zinc/27/20/89/573272089.db2.gz PUSNPBHFYJARPK-QMMMGPOBSA-N -1 0 189.211 -0.813 20 0 ABADRM COC1CN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])C1 308545709 573313213 /nfs/dbraw/zinc/31/32/13/573313213.db2.gz PMBRCBRQIKGRQU-RNFRBKRXSA-N -1 0 199.206 -0.436 20 0 ABADRM COC1CN(C(=O)[C@H]2C[C@H]2C(=O)[O-])C1 308545708 573313287 /nfs/dbraw/zinc/31/32/87/573313287.db2.gz PMBRCBRQIKGRQU-NKWVEPMBSA-N -1 0 199.206 -0.436 20 0 ABADRM COC(=O)CCCS(=O)(=O)[O-] 132545040 573313333 /nfs/dbraw/zinc/31/33/33/573313333.db2.gz RYAZSLSNAQDCTL-UHFFFAOYSA-N -1 0 182.197 -0.173 20 0 ABADRM COC1CN(C(=O)[C@H]2C[C@@H]2C(=O)[O-])C1 308545707 573314624 /nfs/dbraw/zinc/31/46/24/573314624.db2.gz PMBRCBRQIKGRQU-BQBZGAKWSA-N -1 0 199.206 -0.436 20 0 ABADRM O=C([O-])C(=O)N(CCO)CC(F)F 231333613 573324414 /nfs/dbraw/zinc/32/44/14/573324414.db2.gz ZOZUUHAJDXSGBE-UHFFFAOYSA-N -1 0 197.137 -0.843 20 0 ABADRM CC(C)[C@H](O)Cn1cnc(C(=O)[O-])n1 308550154 573329503 /nfs/dbraw/zinc/32/95/03/573329503.db2.gz RKLGDRRANFKLQJ-ZCFIWIBFSA-N -1 0 199.210 -0.007 20 0 ABADRM CC(C)[C@@H](O)Cn1cnc(C(=O)[O-])n1 308550153 573331843 /nfs/dbraw/zinc/33/18/43/573331843.db2.gz RKLGDRRANFKLQJ-LURJTMIESA-N -1 0 199.210 -0.007 20 0 ABADRM COC(=O)N[C@]1(C(=O)[O-])CCOC1 82962939 573334860 /nfs/dbraw/zinc/33/48/60/573334860.db2.gz BPDDSHGEJLWREE-SSDOTTSWSA-N -1 0 189.167 -0.414 20 0 ABADRM CCCNC(=O)c1n[nH]c(=O)[n-]c1=O 74733711 573388389 /nfs/dbraw/zinc/38/83/89/573388389.db2.gz DGUAAFBVIZWACR-UHFFFAOYSA-N -1 0 198.182 -0.990 20 0 ABADRM CC(C)NC(=O)c1n[nH]c(=O)[n-]c1=O 74733712 573388644 /nfs/dbraw/zinc/38/86/44/573388644.db2.gz DLDXTAFLXWNVCM-UHFFFAOYSA-N -1 0 198.182 -0.991 20 0 ABADRM C[C@H](N[C@H](C)c1nncn1C)C(=O)[O-] 50418163 573416982 /nfs/dbraw/zinc/41/69/82/573416982.db2.gz OHQHDMMJDYHCDL-RITPCOANSA-N -1 0 198.226 -0.061 20 0 ABADRM O=C([O-])c1ccc2nc(CO)nn2c1 258648168 573423797 /nfs/dbraw/zinc/42/37/97/573423797.db2.gz WOVFAUWMIMUOBF-UHFFFAOYSA-N -1 0 193.162 -0.080 20 0 ABADRM O=C([O-])CNC(=O)C[C@H]1CCOC1 308404303 573587829 /nfs/dbraw/zinc/58/78/29/573587829.db2.gz KNNUCIFGDBURJC-ZCFIWIBFSA-N -1 0 187.195 -0.386 20 0 ABADRM C[C@H](O)Cn1cc(C(=O)[O-])cn1 83677120 573592129 /nfs/dbraw/zinc/59/21/29/573592129.db2.gz AAWHFOBSSVMILS-YFKPBYRVSA-N -1 0 170.168 -0.038 20 0 ABADRM CC(C)(CC(=O)[O-])NC=O 78731107 573598395 /nfs/dbraw/zinc/59/83/95/573598395.db2.gz RDLOAWNWBQBFOE-UHFFFAOYSA-N -1 0 145.158 -0.014 20 0 ABADRM C[C@H](NC(=O)Cn1ccnc1)C(=O)[O-] 308647785 573601962 /nfs/dbraw/zinc/60/19/62/573601962.db2.gz IEOXVKHKCYZIDO-LURJTMIESA-N -1 0 197.194 -0.528 20 0 ABADRM C[C@@H]1OCC[C@@H]1C(=O)NCC(=O)[O-] 86755926 573607087 /nfs/dbraw/zinc/60/70/87/573607087.db2.gz XICNWFPSBQAMEU-WDSKDSINSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@H]1OCC[C@@H]1C(=O)NCC(=O)[O-] 86755924 573610087 /nfs/dbraw/zinc/61/00/87/573610087.db2.gz XICNWFPSBQAMEU-RITPCOANSA-N -1 0 187.195 -0.388 20 0 ABADRM O=C([O-])C(=O)NCC[C@@H]1CCOC1 231466864 573638215 /nfs/dbraw/zinc/63/82/15/573638215.db2.gz LQMUTTXLFBDMJJ-ZCFIWIBFSA-N -1 0 187.195 -0.386 20 0 ABADRM O=C(/C=C\C1CC1)NC[C@H](O)C(=O)[O-] 308667889 573669017 /nfs/dbraw/zinc/66/90/17/573669017.db2.gz UCIZWFZJOVQMKW-AVALRIAPSA-N -1 0 199.206 -0.486 20 0 ABADRM O=C(/C=C/C1CC1)NC[C@H](O)C(=O)[O-] 308667893 573669265 /nfs/dbraw/zinc/66/92/65/573669265.db2.gz UCIZWFZJOVQMKW-SDLBARTOSA-N -1 0 199.206 -0.486 20 0 ABADRM CC(C)[C@@H](NC(=O)[O-])C(N)=O 39135684 573698474 /nfs/dbraw/zinc/69/84/74/573698474.db2.gz LCVLHOYBVSZBOH-SCSAIBSYSA-N -1 0 160.173 -0.236 20 0 ABADRM C[C@H](O)C(=O)N1CC[C@H](C(=O)[O-])C1 238482254 573698876 /nfs/dbraw/zinc/69/88/76/573698876.db2.gz FPPDVHXWIRSXHD-WDSKDSINSA-N -1 0 187.195 -0.700 20 0 ABADRM COCCc1nc(CC(=O)[O-])no1 258110453 573732224 /nfs/dbraw/zinc/73/22/24/573732224.db2.gz SQEHQISREZAKCR-UHFFFAOYSA-N -1 0 186.167 -0.114 20 0 ABADRM CCSCC(=O)NCC(=O)[O-] 257867288 573756014 /nfs/dbraw/zinc/75/60/14/573756014.db2.gz COGGUMAMZLFWBF-UHFFFAOYSA-N -1 0 177.225 -0.060 20 0 ABADRM C[C@H]1NC(=O)N(CCC(=O)[O-])C1=O 108339102 573769443 /nfs/dbraw/zinc/76/94/43/573769443.db2.gz BTPFRUZBOGIZEU-SCSAIBSYSA-N -1 0 186.167 -0.599 20 0 ABADRM C[C@@H]1NC(=O)N(CCC(=O)[O-])C1=O 108339105 573769711 /nfs/dbraw/zinc/76/97/11/573769711.db2.gz BTPFRUZBOGIZEU-BYPYZUCNSA-N -1 0 186.167 -0.599 20 0 ABADRM C[C@@H]1CN(CCC(=O)[O-])CC(=O)N1 108339430 573769761 /nfs/dbraw/zinc/76/97/61/573769761.db2.gz MKBGRIUGJDRAOL-ZCFIWIBFSA-N -1 0 186.211 -0.719 20 0 ABADRM COCCN(CCC(=O)[O-])C(C)=O 71727717 573806966 /nfs/dbraw/zinc/80/69/66/573806966.db2.gz TWUGXKPMCFFFQS-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM CC(=O)N(CCO)CCC(=O)[O-] 71727688 573807692 /nfs/dbraw/zinc/80/76/92/573807692.db2.gz WSLBGKLKNBZBQO-UHFFFAOYSA-N -1 0 175.184 -0.698 20 0 ABADRM O=c1ccnc(-c2nc[nH]n2)[n-]1 102685700 573902786 /nfs/dbraw/zinc/90/27/86/573902786.db2.gz QZYXBAPHANMQJD-UHFFFAOYSA-N -1 0 163.140 -0.445 20 0 ABADRM COCC(=O)Nc1cc(C(=O)[O-])n[nH]1 80670144 573906984 /nfs/dbraw/zinc/90/69/84/573906984.db2.gz GUETZSJIVGXTFU-UHFFFAOYSA-N -1 0 199.166 -0.307 20 0 ABADRM Cc1nc(NC(=O)CCC(=O)[O-])n[nH]1 82278210 574001117 /nfs/dbraw/zinc/00/11/17/574001117.db2.gz GTXOOGGUOWOSIG-UHFFFAOYSA-N -1 0 198.182 -0.084 20 0 ABADRM NC(=O)C[N-]C(=O)C(F)(F)F 82277827 574001472 /nfs/dbraw/zinc/00/14/72/574001472.db2.gz RPBDUWRBSLOZCQ-UHFFFAOYSA-N -1 0 170.090 -0.850 20 0 ABADRM O=C([O-])CC(=O)N[C@H]1CCOC1 87789676 574034623 /nfs/dbraw/zinc/03/46/23/574034623.db2.gz VTHDRGVRFASKPT-YFKPBYRVSA-N -1 0 173.168 -0.634 20 0 ABADRM O=C([O-])C(=O)N1CC[C@@H](F)C1 113001331 574044976 /nfs/dbraw/zinc/04/49/76/574044976.db2.gz DOFUZHOCYWYJGX-SCSAIBSYSA-N -1 0 161.132 -0.359 20 0 ABADRM O=C([O-])C(=O)N1CC[C@H](F)C1 113001333 574045019 /nfs/dbraw/zinc/04/50/19/574045019.db2.gz DOFUZHOCYWYJGX-BYPYZUCNSA-N -1 0 161.132 -0.359 20 0 ABADRM CCO[C@@H](C)C(=O)N(C)CC(=O)[O-] 308287734 491093151 /nfs/dbraw/zinc/09/31/51/491093151.db2.gz CQRFZXADEBMVAL-LURJTMIESA-N -1 0 189.211 -0.046 20 0 ABADRM CCO[C@H](C)C(=O)N(C)CC(=O)[O-] 308287735 491093170 /nfs/dbraw/zinc/09/31/70/491093170.db2.gz CQRFZXADEBMVAL-ZCFIWIBFSA-N -1 0 189.211 -0.046 20 0 ABADRM C[C@H](NC(=O)C(=O)[O-])[C@H]1CCCO1 35735443 518182709 /nfs/dbraw/zinc/18/27/09/518182709.db2.gz WPIPOHAFYQWMNF-NTSWFWBYSA-N -1 0 187.195 -0.245 20 0 ABADRM CC1(CNC(=O)C(=O)[O-])CC1 231459545 520703412 /nfs/dbraw/zinc/70/34/12/520703412.db2.gz MRQXULBEIZBXLR-UHFFFAOYSA-N -1 0 157.169 -0.013 20 0 ABADRM O=C(CO)[N-]OC1CCCC1 306554959 629659558 /nfs/dbraw/zinc/65/95/58/629659558.db2.gz KKIMJRNBOFTVMR-UHFFFAOYSA-N -1 0 159.185 -0.031 20 0 ABADRM O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CCCCN1 306654891 629666705 /nfs/dbraw/zinc/66/67/05/629666705.db2.gz KBGYYBAEHICNHO-NKWVEPMBSA-N -1 0 198.222 -0.166 20 0 ABADRM O=C([O-])[C@@H]1C[C@H]1C(=O)N1CCCCN1 306654892 629667323 /nfs/dbraw/zinc/66/73/23/629667323.db2.gz KBGYYBAEHICNHO-RNFRBKRXSA-N -1 0 198.222 -0.166 20 0 ABADRM C[C@@H](O)C(=O)[N-]O[C@H]1CCCCO1 306848899 629679641 /nfs/dbraw/zinc/67/96/41/629679641.db2.gz NCHMESZOUZHJHQ-RQJHMYQMSA-N -1 0 189.211 -0.058 20 0 ABADRM C[C@H](O)C(=O)[N-]O[C@H]1CCCCO1 306244611 629687183 /nfs/dbraw/zinc/68/71/83/629687183.db2.gz NCHMESZOUZHJHQ-BQBZGAKWSA-N -1 0 189.211 -0.058 20 0 ABADRM C[C@H](O)C(=O)[N-]O[C@@H]1CCCCO1 306244613 629690565 /nfs/dbraw/zinc/69/05/65/629690565.db2.gz NCHMESZOUZHJHQ-NKWVEPMBSA-N -1 0 189.211 -0.058 20 0 ABADRM CS(=O)(=O)[N-]C(=O)c1ccoc1 306206321 629690713 /nfs/dbraw/zinc/69/07/13/629690713.db2.gz WNDGRMPCHSJOGZ-UHFFFAOYSA-N -1 0 189.192 -0.031 20 0 ABADRM CNC(=O)C1(C(=O)[N-]OC)CCC1 306362171 629692777 /nfs/dbraw/zinc/69/27/77/629692777.db2.gz RPINZDAPMQQEPF-UHFFFAOYSA-N -1 0 186.211 -0.420 20 0 ABADRM CCO[N-]C(=O)[C@@H]1CN(C)CCO1 306392033 629693517 /nfs/dbraw/zinc/69/35/17/629693517.db2.gz FAWHPOTZIHASHD-ZETCQYMHSA-N -1 0 188.227 -0.615 20 0 ABADRM O=C(CO)[N-]OC/C=C/Cl 306393017 629694882 /nfs/dbraw/zinc/69/48/82/629694882.db2.gz CBFGRRDULHXLFY-OWOJBTEDSA-N -1 0 165.576 -0.221 20 0 ABADRM CC[C@@H]([N-]C(=O)C(F)(F)F)C(N)=O 306387069 629696587 /nfs/dbraw/zinc/69/65/87/629696587.db2.gz YRFYIYIOIKFUBI-GSVOUGTGSA-N -1 0 198.144 -0.071 20 0 ABADRM CCO[N-]C(=O)[C@H]1CN(C)CCO1 306392032 629696904 /nfs/dbraw/zinc/69/69/04/629696904.db2.gz FAWHPOTZIHASHD-SSDOTTSWSA-N -1 0 188.227 -0.615 20 0 ABADRM CCCO[N-]C(=O)CC(=O)NCC 844085254 629729072 /nfs/dbraw/zinc/72/90/72/629729072.db2.gz KLNKOYBMOSDBEU-UHFFFAOYSA-N -1 0 188.227 -0.030 20 0 ABADRM CO[N-]C(=O)CN1CCCCC1=O 307431416 629764775 /nfs/dbraw/zinc/76/47/75/629764775.db2.gz XAYBDZOGRDOSBH-UHFFFAOYSA-N -1 0 186.211 -0.324 20 0 ABADRM CC(=O)[N-]S(=O)(=O)CC1CC1 307500067 629771764 /nfs/dbraw/zinc/77/17/64/629771764.db2.gz UDCQEDPDDXUILO-UHFFFAOYSA-N -1 0 177.225 -0.138 20 0 ABADRM CC[C@@H](C)C(=O)N[C@@H](CO)C(=O)[O-] 22166504 629775626 /nfs/dbraw/zinc/77/56/26/629775626.db2.gz IDWJXOBJSKEQSA-RITPCOANSA-N -1 0 189.211 -0.406 20 0 ABADRM CS(=O)(=O)[N-]C(=O)CC1CC1 307502039 629776069 /nfs/dbraw/zinc/77/60/69/629776069.db2.gz VMQIMUAZSPLJPR-UHFFFAOYSA-N -1 0 177.225 -0.138 20 0 ABADRM CO[N-]C(=O)CNC(=O)OC 307619261 629796720 /nfs/dbraw/zinc/79/67/20/629796720.db2.gz WYNWKBCHCWKMTE-UHFFFAOYSA-N -1 0 162.145 -0.980 20 0 ABADRM CO[C@H](C)C(=O)[N-]OCCO 307903816 629821959 /nfs/dbraw/zinc/82/19/59/629821959.db2.gz PSULIGUILNDBDB-RXMQYKEDSA-N -1 0 163.173 -0.939 20 0 ABADRM CO[C@@H](C)C(=O)[N-]OCCO 307903817 629823194 /nfs/dbraw/zinc/82/31/94/629823194.db2.gz PSULIGUILNDBDB-YFKPBYRVSA-N -1 0 163.173 -0.939 20 0 ABADRM CCC[C@H](NC(=O)CO)C(=O)[O-] 238253073 629824270 /nfs/dbraw/zinc/82/42/70/629824270.db2.gz DMPCWWCOMQTWIR-YFKPBYRVSA-N -1 0 175.184 -0.652 20 0 ABADRM CC[C@@H](OC)C(=O)[N-]OCCO 307964153 629827142 /nfs/dbraw/zinc/82/71/42/629827142.db2.gz ZSJNEBGEXXGYJN-ZCFIWIBFSA-N -1 0 177.200 -0.549 20 0 ABADRM CC[C@H](OC)C(=O)[N-]OCCO 307964152 629827581 /nfs/dbraw/zinc/82/75/81/629827581.db2.gz ZSJNEBGEXXGYJN-LURJTMIESA-N -1 0 177.200 -0.549 20 0 ABADRM CC[C@H](C(=O)[N-]OC)C(=O)OC 307964643 629828358 /nfs/dbraw/zinc/82/83/58/629828358.db2.gz ZVZOHGNDTIQWRU-RXMQYKEDSA-N -1 0 175.184 -0.137 20 0 ABADRM CSC1(C(=O)[N-]OCCO)CC1 308157462 629839056 /nfs/dbraw/zinc/83/90/56/629839056.db2.gz PQVBEZMEZWOJQR-UHFFFAOYSA-N -1 0 191.252 -0.078 20 0 ABADRM O=C([O-])C(=O)NCCCCCCO 308193933 629844250 /nfs/dbraw/zinc/84/42/50/629844250.db2.gz QOAWYTFOZNBPPG-UHFFFAOYSA-N -1 0 189.211 -0.260 20 0 ABADRM CCO[N-]C(=O)CNC(=O)C1CC1 308197948 629845615 /nfs/dbraw/zinc/84/56/15/629845615.db2.gz UYYQOXGTRJVHMQ-UHFFFAOYSA-N -1 0 186.211 -0.420 20 0 ABADRM O=C([N-]OCCO)[C@@H]1CCCCO1 308199911 629845650 /nfs/dbraw/zinc/84/56/50/629845650.db2.gz WZTJSSGYWWIOCE-ZETCQYMHSA-N -1 0 189.211 -0.404 20 0 ABADRM CCO[N-]C(=O)[C@H](C)NC(=O)OC 308309612 629849926 /nfs/dbraw/zinc/84/99/26/629849926.db2.gz QLNRGRWXRLOMEZ-YFKPBYRVSA-N -1 0 190.199 -0.201 20 0 ABADRM CCO[N-]C(=O)[C@H](C)NC(=O)CC 308307798 629851018 /nfs/dbraw/zinc/85/10/18/629851018.db2.gz PECLRYPZKCDGGU-LURJTMIESA-N -1 0 188.227 -0.031 20 0 ABADRM CCO[N-]C(=O)CN1CCOCC1 308296097 629855209 /nfs/dbraw/zinc/85/52/09/629855209.db2.gz IDWQXGCYQZGPLY-UHFFFAOYSA-N -1 0 188.227 -0.614 20 0 ABADRM CO[C@@H](C)C(=O)[N-]OCC(C)(C)O 308376617 629862300 /nfs/dbraw/zinc/86/23/00/629862300.db2.gz SPLONDYFQVQAQL-LURJTMIESA-N -1 0 191.227 -0.160 20 0 ABADRM CCC[C@H](O)C(=O)[N-]OCCOC 934173453 629880630 /nfs/dbraw/zinc/88/06/30/629880630.db2.gz SVYQQOXACRTHGL-ZETCQYMHSA-N -1 0 191.227 -0.158 20 0 ABADRM Cn1ccc(CCNC(=O)C(=O)[O-])n1 231469080 629893960 /nfs/dbraw/zinc/89/39/60/629893960.db2.gz IUGMKALPKJXYJB-UHFFFAOYSA-N -1 0 197.194 -0.837 20 0 ABADRM CS(=O)(=O)[N-]C(=O)c1ccco1 247549055 629898476 /nfs/dbraw/zinc/89/84/76/629898476.db2.gz VFCICKBLINFAKB-UHFFFAOYSA-N -1 0 189.192 -0.031 20 0 ABADRM COCCO[N-]C(=O)[C@@H](C)OC 168814659 629898875 /nfs/dbraw/zinc/89/88/75/629898875.db2.gz YJQGQKFBFOANIO-ZCFIWIBFSA-N -1 0 177.200 -0.285 20 0 ABADRM CCC[C@H](O)C(=O)[N-]OCCO 935457549 629928975 /nfs/dbraw/zinc/92/89/75/629928975.db2.gz ZUAZYBPDPNBADY-LURJTMIESA-N -1 0 177.200 -0.813 20 0 ABADRM C[C@@H]1C[C@H]1NC(=O)COCC(=O)[O-] 52275880 629934543 /nfs/dbraw/zinc/93/45/43/629934543.db2.gz MFIMWZYKNOEBNK-PHDIDXHHSA-N -1 0 187.195 -0.388 20 0 ABADRM CC[C@@H](O)CCCNC(=O)C(=O)[O-] 393723592 629948512 /nfs/dbraw/zinc/94/85/12/629948512.db2.gz NALNGDNMQXHIHF-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM CC[C@H](O)CCCNC(=O)C(=O)[O-] 393723591 629949832 /nfs/dbraw/zinc/94/98/32/629949832.db2.gz NALNGDNMQXHIHF-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM CC(C)OCC(=O)[N-]OCCO 307942230 629967335 /nfs/dbraw/zinc/96/73/35/629967335.db2.gz CYVHROPQOJDZAX-UHFFFAOYSA-N -1 0 177.200 -0.549 20 0 ABADRM CC1(C(=O)[N-]OCCO)COC1 307946154 629968045 /nfs/dbraw/zinc/96/80/45/629968045.db2.gz JJBBGCHVUZFTOB-UHFFFAOYSA-N -1 0 175.184 -0.937 20 0 ABADRM CC(C)[C@H](F)C(=O)[N-]OCC(N)=O 308156780 629990344 /nfs/dbraw/zinc/99/03/44/629990344.db2.gz RWWZJSSYLXRWKF-LURJTMIESA-N -1 0 192.190 -0.486 20 0 ABADRM O=C([O-])C1(C(=O)NCCCO)CC1 308170380 629990453 /nfs/dbraw/zinc/99/04/53/629990453.db2.gz BCYVSMUAYZTAHZ-UHFFFAOYSA-N -1 0 187.195 -0.650 20 0 ABADRM CC(C)C[C@H](O)CNC(=O)C(=O)[O-] 308156331 629992189 /nfs/dbraw/zinc/99/21/89/629992189.db2.gz RPAQSLFBVZHJDX-LURJTMIESA-N -1 0 189.211 -0.406 20 0 ABADRM O=C([N-]OCCO)[C@H]1CCCCO1 308199910 629996303 /nfs/dbraw/zinc/99/63/03/629996303.db2.gz WZTJSSGYWWIOCE-SSDOTTSWSA-N -1 0 189.211 -0.404 20 0 ABADRM Cn1[nH]cnc1=N[C@H]1C[C@H](C(=O)[O-])C1 910430476 630799945 /nfs/dbraw/zinc/79/99/45/630799945.db2.gz LBXFTOPIAKPPGC-IZLXSQMJSA-N -1 0 196.210 -0.488 20 0 ABADRM CCO[N-]C(=O)[C@@H](C)NC(=O)CC 308307801 630008665 /nfs/dbraw/zinc/00/86/65/630008665.db2.gz PECLRYPZKCDGGU-ZCFIWIBFSA-N -1 0 188.227 -0.031 20 0 ABADRM CCO[N-]C(=O)COCC(=O)OC 308306336 630008828 /nfs/dbraw/zinc/00/88/28/630008828.db2.gz OEDPKPXJMOPJRD-UHFFFAOYSA-N -1 0 191.183 -0.756 20 0 ABADRM CCO[N-]C(=O)C1(C(N)=O)CCC1 308313046 630010656 /nfs/dbraw/zinc/01/06/56/630010656.db2.gz UAXPFKLRVXVAEP-UHFFFAOYSA-N -1 0 186.211 -0.290 20 0 ABADRM C[C@](NC(=O)CO)(C(=O)[O-])C1CC1 909324888 630019763 /nfs/dbraw/zinc/01/97/63/630019763.db2.gz GUBXTWFKKRKDFK-MRVPVSSYSA-N -1 0 187.195 -0.652 20 0 ABADRM C[C@@](NC(=O)CO)(C(=O)[O-])C1CC1 909324891 630020183 /nfs/dbraw/zinc/02/01/83/630020183.db2.gz GUBXTWFKKRKDFK-QMMMGPOBSA-N -1 0 187.195 -0.652 20 0 ABADRM CN(CC(=O)[O-])C(=O)c1ncccn1 308644328 630020894 /nfs/dbraw/zinc/02/08/94/630020894.db2.gz GSHQKJFGCHMWAJ-UHFFFAOYSA-N -1 0 195.178 -0.367 20 0 ABADRM C[C@@H](O)C(=O)NC1(C(=O)[O-])CCC1 909335686 630037891 /nfs/dbraw/zinc/03/78/91/630037891.db2.gz LVDWXWYWZIMQRA-RXMQYKEDSA-N -1 0 187.195 -0.509 20 0 ABADRM C[C@H](O)C(=O)NC1(C(=O)[O-])CCC1 909337012 630038159 /nfs/dbraw/zinc/03/81/59/630038159.db2.gz LVDWXWYWZIMQRA-YFKPBYRVSA-N -1 0 187.195 -0.509 20 0 ABADRM O=C(CO)NC1(C(=O)[O-])CCC1 909336400 630038527 /nfs/dbraw/zinc/03/85/27/630038527.db2.gz IAXDYPOJBCOOQP-UHFFFAOYSA-N -1 0 173.168 -0.898 20 0 ABADRM C[C@H](NC(=O)c1ccncn1)C(=O)[O-] 82244993 630061826 /nfs/dbraw/zinc/06/18/26/630061826.db2.gz BKXHMZJLDJTQGH-YFKPBYRVSA-N -1 0 195.178 -0.321 20 0 ABADRM Cc1c[nH]nc1C(=O)N[C@@H](C)C(=O)[O-] 82243197 630062326 /nfs/dbraw/zinc/06/23/26/630062326.db2.gz IBFDRHBRVNMEJW-YFKPBYRVSA-N -1 0 197.194 -0.079 20 0 ABADRM Cc1ccc(C(=O)NCC(=O)[O-])nn1 82245701 630062372 /nfs/dbraw/zinc/06/23/72/630062372.db2.gz WEOOLQKMBDCDRQ-UHFFFAOYSA-N -1 0 195.178 -0.401 20 0 ABADRM Cc1c[nH]nc1C(=O)NCC(=O)[O-] 82243201 630062726 /nfs/dbraw/zinc/06/27/26/630062726.db2.gz VQDODJZODOJVMQ-UHFFFAOYSA-N -1 0 183.167 -0.467 20 0 ABADRM CO[N-]C(=O)Cc1ccn(C)n1 306161673 630080592 /nfs/dbraw/zinc/08/05/92/630080592.db2.gz NIZHNTRKBNSEHZ-UHFFFAOYSA-N -1 0 169.184 -0.360 20 0 ABADRM Cc1c[nH]nc1C(=O)N[C@H](C)C(=O)[O-] 306178993 630080603 /nfs/dbraw/zinc/08/06/03/630080603.db2.gz IBFDRHBRVNMEJW-RXMQYKEDSA-N -1 0 197.194 -0.079 20 0 ABADRM CO[N-]C(=O)Cc1cc(C)[nH]n1 306177277 630081629 /nfs/dbraw/zinc/08/16/29/630081629.db2.gz XHEGBKZDVHJBTB-UHFFFAOYSA-N -1 0 169.184 -0.062 20 0 ABADRM CSCCO[N-]C(=O)CO 306203565 630085247 /nfs/dbraw/zinc/08/52/47/630085247.db2.gz VNHNKSKYLHBRNO-UHFFFAOYSA-N -1 0 165.214 -0.611 20 0 ABADRM CO[N-]C(=O)CN1CCSC1=O 306194839 630085849 /nfs/dbraw/zinc/08/58/49/630085849.db2.gz UQTDLIXJCHEMRD-UHFFFAOYSA-N -1 0 190.224 -0.167 20 0 ABADRM CON(C)S(=O)(=O)c1ncc[n-]1 306206244 630086998 /nfs/dbraw/zinc/08/69/98/630086998.db2.gz ZZCSGCQPPIXHRJ-UHFFFAOYSA-N -1 0 191.212 -0.408 20 0 ABADRM C[C@@H](NC(=O)c1cnn(C)n1)C(=O)[O-] 306203584 630087042 /nfs/dbraw/zinc/08/70/42/630087042.db2.gz VRFVUOKQJAAAHV-SCSAIBSYSA-N -1 0 198.182 -0.982 20 0 ABADRM C[C@H](NC(=O)c1cnn(C)n1)C(=O)[O-] 306203583 630087225 /nfs/dbraw/zinc/08/72/25/630087225.db2.gz VRFVUOKQJAAAHV-BYPYZUCNSA-N -1 0 198.182 -0.982 20 0 ABADRM CCO[N-]C(=O)CC1OCCO1 306229667 630088750 /nfs/dbraw/zinc/08/87/50/630088750.db2.gz ILEUJTRGTWWMBT-UHFFFAOYSA-N -1 0 175.184 -0.183 20 0 ABADRM CC(C)N(C)C(=O)c1cc(=O)[nH][n-]1 306322336 630096808 /nfs/dbraw/zinc/09/68/08/630096808.db2.gz UMQFOHDRHRGPKQ-UHFFFAOYSA-N -1 0 183.211 -0.271 20 0 ABADRM O=C([O-])C(=O)NCc1cccc(F)n1 306395136 630102936 /nfs/dbraw/zinc/10/29/36/630102936.db2.gz HDHQOUZDIOAQQF-UHFFFAOYSA-N -1 0 198.153 -0.079 20 0 ABADRM CO[N-]C(=O)[C@@H](O)C(C)C 306389788 630103477 /nfs/dbraw/zinc/10/34/77/630103477.db2.gz XHMHMBFTBAJTJA-YFKPBYRVSA-N -1 0 147.174 -0.319 20 0 ABADRM CS(=O)(=O)[N-]C(=O)C1=COCC1 306443242 630111288 /nfs/dbraw/zinc/11/12/88/630111288.db2.gz PZSYTUGQIAAIOK-UHFFFAOYSA-N -1 0 191.208 -0.634 20 0 ABADRM CO[N-]C(=O)[C@H](O)C(C)C 306507235 630118577 /nfs/dbraw/zinc/11/85/77/630118577.db2.gz XHMHMBFTBAJTJA-RXMQYKEDSA-N -1 0 147.174 -0.319 20 0 ABADRM CO[N-]C(=O)C1=COCCO1 306575346 630121691 /nfs/dbraw/zinc/12/16/91/630121691.db2.gz SMEHGQKICWNSOF-UHFFFAOYSA-N -1 0 159.141 -0.448 20 0 ABADRM CC(C)O[N-]C(=O)[C@@H]1CCC(=O)N1 306554081 630121820 /nfs/dbraw/zinc/12/18/20/630121820.db2.gz BTFYDUIOGFYXSD-LURJTMIESA-N -1 0 186.211 -0.279 20 0 ABADRM CS[C@@H](C)C(=O)[N-]S(C)(=O)=O 306540872 630122204 /nfs/dbraw/zinc/12/22/04/630122204.db2.gz SGXUPXFFWVVGCA-BYPYZUCNSA-N -1 0 197.281 -0.186 20 0 ABADRM CC(C)O[N-]C(=O)[C@H]1CCC(=O)N1 306554082 630122744 /nfs/dbraw/zinc/12/27/44/630122744.db2.gz BTFYDUIOGFYXSD-ZCFIWIBFSA-N -1 0 186.211 -0.279 20 0 ABADRM CS[C@H](C)C(=O)[N-]S(C)(=O)=O 306540873 630123109 /nfs/dbraw/zinc/12/31/09/630123109.db2.gz SGXUPXFFWVVGCA-SCSAIBSYSA-N -1 0 197.281 -0.186 20 0 ABADRM CONC(=O)[C@@H]1CC[C@H]1C(=O)[O-] 306593216 630125840 /nfs/dbraw/zinc/12/58/40/630125840.db2.gz AFSZQLVKPUULMZ-RFZPGFLSSA-N -1 0 173.168 -0.225 20 0 ABADRM CO[N-]C(=O)C(C)(C)NC(C)=O 306599368 630126761 /nfs/dbraw/zinc/12/67/61/630126761.db2.gz YJCZBGGGVRXORZ-UHFFFAOYSA-N -1 0 174.200 -0.421 20 0 ABADRM C[C@@H](NC(=O)c1ccncn1)C(=O)[O-] 306672869 630131050 /nfs/dbraw/zinc/13/10/50/630131050.db2.gz BKXHMZJLDJTQGH-RXMQYKEDSA-N -1 0 195.178 -0.321 20 0 ABADRM C[C@@H](O)C(=O)[N-]O[C@@H]1CCCCO1 306848898 630133255 /nfs/dbraw/zinc/13/32/55/630133255.db2.gz NCHMESZOUZHJHQ-RNFRBKRXSA-N -1 0 189.211 -0.058 20 0 ABADRM CC(C)=CC(=O)NCc1n[nH]c(=O)[n-]1 306817499 630133496 /nfs/dbraw/zinc/13/34/96/630133496.db2.gz DNUPPKJKMRQRLH-UHFFFAOYSA-N -1 0 196.210 -0.320 20 0 ABADRM CO[N-]C(=O)C1(O)CCCC1 307102045 630145264 /nfs/dbraw/zinc/14/52/64/630145264.db2.gz VOSVDFVDXNSYBY-UHFFFAOYSA-N -1 0 159.185 -0.031 20 0 ABADRM Cn1cncc1CNC(=O)C(=O)[O-] 307127255 630149791 /nfs/dbraw/zinc/14/97/91/630149791.db2.gz IVHNWDLYSINHER-UHFFFAOYSA-N -1 0 183.167 -0.879 20 0 ABADRM Cc1nonc1[N-]S(C)(=O)=O 307208928 630153894 /nfs/dbraw/zinc/15/38/94/630153894.db2.gz OUIWRESPOGCWFG-UHFFFAOYSA-N -1 0 177.185 -0.250 20 0 ABADRM CC1(C(=O)[N-]S(C)(=O)=O)CC1 307222402 630154826 /nfs/dbraw/zinc/15/48/26/630154826.db2.gz QUINZMXUFMQFSI-UHFFFAOYSA-N -1 0 177.225 -0.138 20 0 ABADRM CO[N-]C(=O)CN1CCCNC1=O 307206599 630154855 /nfs/dbraw/zinc/15/48/55/630154855.db2.gz LHIYAYYUTKWUET-UHFFFAOYSA-N -1 0 187.199 -0.921 20 0 ABADRM O=C(NCC(F)F)c1cc(=O)[nH][n-]1 307205091 630154950 /nfs/dbraw/zinc/15/49/50/630154950.db2.gz JCLSXGBMYKQUPK-UHFFFAOYSA-N -1 0 191.137 -0.756 20 0 ABADRM CO[C@@H](C)C(=O)[N-]S(C)(=O)=O 307281908 630156375 /nfs/dbraw/zinc/15/63/75/630156375.db2.gz IABLTWABYWWADP-BYPYZUCNSA-N -1 0 181.213 -0.903 20 0 ABADRM CO[C@H](C)C(=O)[N-]S(C)(=O)=O 307281909 630157760 /nfs/dbraw/zinc/15/77/60/630157760.db2.gz IABLTWABYWWADP-SCSAIBSYSA-N -1 0 181.213 -0.903 20 0 ABADRM CCO[N-]C(=O)C1(O)CCC1 307297692 630160223 /nfs/dbraw/zinc/16/02/23/630160223.db2.gz SJZFBFXXDZSXGX-UHFFFAOYSA-N -1 0 159.185 -0.031 20 0 ABADRM CS/C=C/C(=O)[N-]S(C)(=O)=O 307370643 630165184 /nfs/dbraw/zinc/16/51/84/630165184.db2.gz PCJDYXZARAGGGI-ONEGZZNKSA-N -1 0 195.265 -0.061 20 0 ABADRM CCO[N-]C(=O)CNC(C)=O 307558330 630171093 /nfs/dbraw/zinc/17/10/93/630171093.db2.gz DJNATZCTUBDBOK-UHFFFAOYSA-N -1 0 160.173 -0.810 20 0 ABADRM O=C([N-]OCCO)C(F)F 307562569 630172050 /nfs/dbraw/zinc/17/20/50/630172050.db2.gz ZUIVBPWAZXSWQJ-UHFFFAOYSA-N -1 0 155.100 -0.708 20 0 ABADRM CO[N-]C(=O)[C@H](O)c1cccnc1 307600392 630175431 /nfs/dbraw/zinc/17/54/31/630175431.db2.gz QYXXBIPZFGNJAG-SSDOTTSWSA-N -1 0 182.179 -0.207 20 0 ABADRM C[C@@H](O)C(=O)[N-]OCC(F)F 307618877 630176032 /nfs/dbraw/zinc/17/60/32/630176032.db2.gz VBULNWADJRZKGM-GSVOUGTGSA-N -1 0 169.127 -0.320 20 0 ABADRM CCC(=O)NCC(=O)[N-]OC 307630004 630176802 /nfs/dbraw/zinc/17/68/02/630176802.db2.gz LYRJSUIGHAOYRY-UHFFFAOYSA-N -1 0 160.173 -0.810 20 0 ABADRM CC(F)(F)C(=O)[N-]OCCO 307621088 630177341 /nfs/dbraw/zinc/17/73/41/630177341.db2.gz JLWZXJXYBIZQGA-UHFFFAOYSA-N -1 0 169.127 -0.318 20 0 ABADRM CO[N-]C(=O)[C@@H](O)c1cccnc1 307600393 630177369 /nfs/dbraw/zinc/17/73/69/630177369.db2.gz QYXXBIPZFGNJAG-ZETCQYMHSA-N -1 0 182.179 -0.207 20 0 ABADRM C[C@H](O)C(=O)[N-]OCC(F)F 307636697 630178796 /nfs/dbraw/zinc/17/87/96/630178796.db2.gz VBULNWADJRZKGM-VKHMYHEASA-N -1 0 169.127 -0.320 20 0 ABADRM CCO[N-]C(=O)[C@]1(O)CCSC1 307691726 630184186 /nfs/dbraw/zinc/18/41/86/630184186.db2.gz QAWOYPLIFDDOOF-ZETCQYMHSA-N -1 0 191.252 -0.078 20 0 ABADRM CO[N-]C(=O)Cn1ccccc1=O 307703261 630184313 /nfs/dbraw/zinc/18/43/13/630184313.db2.gz VLNOEEVWEWTQFJ-UHFFFAOYSA-N -1 0 182.179 -0.474 20 0 ABADRM CCO[N-]C(=O)[C@@]1(O)CCSC1 307691725 630184765 /nfs/dbraw/zinc/18/47/65/630184765.db2.gz QAWOYPLIFDDOOF-SSDOTTSWSA-N -1 0 191.252 -0.078 20 0 ABADRM COCCS(=O)(=O)[N-]C(C)=O 307690488 630185488 /nfs/dbraw/zinc/18/54/88/630185488.db2.gz OWEQCQLCDDVCJQ-UHFFFAOYSA-N -1 0 181.213 -0.901 20 0 ABADRM CO[N-]C(=O)C1(C(N)=O)CCC1 307747231 630190779 /nfs/dbraw/zinc/19/07/79/630190779.db2.gz XYTDWZVKCUTSTG-UHFFFAOYSA-N -1 0 172.184 -0.680 20 0 ABADRM CC(=O)[N-]S(=O)(=O)N(C)C(C)C 307754686 630191619 /nfs/dbraw/zinc/19/16/19/630191619.db2.gz BBGDJXLACQYUIU-UHFFFAOYSA-N -1 0 194.256 -0.293 20 0 ABADRM CCC(=O)[N-]S(=O)(=O)CC 165245433 630194943 /nfs/dbraw/zinc/19/49/43/630194943.db2.gz MHLZJMZNOSMGGD-UHFFFAOYSA-N -1 0 165.214 -0.138 20 0 ABADRM O=C([O-])[C@H]1CCCN(C(=O)CO)C1 165571074 630199473 /nfs/dbraw/zinc/19/94/73/630199473.db2.gz AFAAWLACQYSRBO-LURJTMIESA-N -1 0 187.195 -0.698 20 0 ABADRM O=C(CO)N[C@@H](CC1CC1)C(=O)[O-] 909472406 630213117 /nfs/dbraw/zinc/21/31/17/630213117.db2.gz PZYNMDGESIPNSL-LURJTMIESA-N -1 0 187.195 -0.652 20 0 ABADRM O=C(CO)N[C@H](CC1CC1)C(=O)[O-] 909472407 630213449 /nfs/dbraw/zinc/21/34/49/630213449.db2.gz PZYNMDGESIPNSL-ZCFIWIBFSA-N -1 0 187.195 -0.652 20 0 ABADRM CCS(=O)(=O)[N-]C(C)=O 139976585 630240264 /nfs/dbraw/zinc/24/02/64/630240264.db2.gz XVHXRGOONYQMJK-UHFFFAOYSA-N -1 0 151.187 -0.528 20 0 ABADRM CCC(CC)(NC(=O)CO)C(=O)[O-] 909615102 630249043 /nfs/dbraw/zinc/24/90/43/630249043.db2.gz VSFSZDPAGZVMRI-UHFFFAOYSA-N -1 0 189.211 -0.262 20 0 ABADRM CCS(=O)(=O)[N-]C(=O)C1CC1 143743940 630249804 /nfs/dbraw/zinc/24/98/04/630249804.db2.gz PDKYPEMVURWZDV-UHFFFAOYSA-N -1 0 177.225 -0.138 20 0 ABADRM C[C@]1(C(=O)[O-])CCCN1C(=O)CO 909656341 630259667 /nfs/dbraw/zinc/25/96/67/630259667.db2.gz YQPNRVBLALWZBF-MRVPVSSYSA-N -1 0 187.195 -0.556 20 0 ABADRM C[C@@]1(C(=O)[O-])CCCN1C(=O)CO 909656342 630260244 /nfs/dbraw/zinc/26/02/44/630260244.db2.gz YQPNRVBLALWZBF-QMMMGPOBSA-N -1 0 187.195 -0.556 20 0 ABADRM CCO[N-]C(=O)[C@@H](C)n1cncn1 221136052 630260856 /nfs/dbraw/zinc/26/08/56/630260856.db2.gz LSKBADQRSROBJW-ZCFIWIBFSA-N -1 0 184.199 -0.093 20 0 ABADRM CCO[N-]C(=O)[C@H](C)n1cncn1 221136121 630261248 /nfs/dbraw/zinc/26/12/48/630261248.db2.gz LSKBADQRSROBJW-LURJTMIESA-N -1 0 184.199 -0.093 20 0 ABADRM CS(=O)(=O)[N-]C(=O)c1cocn1 167643869 630348009 /nfs/dbraw/zinc/34/80/09/630348009.db2.gz UXDVZKUFIRUQFO-UHFFFAOYSA-N -1 0 190.180 -0.636 20 0 ABADRM CC(=O)N[C@@H](C(=O)[O-])[C@H]1CCCO1 149172791 630751655 /nfs/dbraw/zinc/75/16/55/630751655.db2.gz CNXHFNCQXLKKSH-RNFRBKRXSA-N -1 0 187.195 -0.245 20 0 ABADRM CC(=O)N[C@H](C(=O)[O-])[C@H]1CCCO1 149172708 630751665 /nfs/dbraw/zinc/75/16/65/630751665.db2.gz CNXHFNCQXLKKSH-RQJHMYQMSA-N -1 0 187.195 -0.245 20 0 ABADRM CC(=O)N[C@H](C(=O)[O-])[C@@H]1CCCO1 149172366 630753420 /nfs/dbraw/zinc/75/34/20/630753420.db2.gz CNXHFNCQXLKKSH-BQBZGAKWSA-N -1 0 187.195 -0.245 20 0 ABADRM CC(=O)N[C@@H](C(=O)[O-])[C@@H]1CCCO1 149172517 630753469 /nfs/dbraw/zinc/75/34/69/630753469.db2.gz CNXHFNCQXLKKSH-NKWVEPMBSA-N -1 0 187.195 -0.245 20 0 ABADRM O=C([O-])[C@@H]1C[C@H]1C(=O)N[C@H]1C[C@@H](O)C1 907833376 630754163 /nfs/dbraw/zinc/75/41/63/630754163.db2.gz VAWYFUJJLZFQDQ-XZBKPIIZSA-N -1 0 199.206 -0.653 20 0 ABADRM CO[N-]C(=O)CNC(=O)NC(C)C 913827619 630757501 /nfs/dbraw/zinc/75/75/01/630757501.db2.gz LSLWAJNCYAEKJH-UHFFFAOYSA-N -1 0 189.215 -0.628 20 0 ABADRM O=C([O-])[C@@H]1C[C@H]1C(=O)N[C@@H]1CC[C@H]1O 907845036 630758221 /nfs/dbraw/zinc/75/82/21/630758221.db2.gz BTEHARUSTSTKJY-DBRKOABJSA-N -1 0 199.206 -0.653 20 0 ABADRM CCCNC(=O)NCC(=O)[N-]OC 913853148 630758662 /nfs/dbraw/zinc/75/86/62/630758662.db2.gz QDKODAYLXKLWJD-UHFFFAOYSA-N -1 0 189.215 -0.627 20 0 ABADRM CCC[C@@H](NC(=O)[C@@H](C)O)C(=O)[O-] 908007032 630760838 /nfs/dbraw/zinc/76/08/38/630760838.db2.gz LMEWVIRKHZTULN-PHDIDXHHSA-N -1 0 189.211 -0.263 20 0 ABADRM CCC[C@@H](NC(=O)[C@H](C)O)C(=O)[O-] 908007031 630761554 /nfs/dbraw/zinc/76/15/54/630761554.db2.gz LMEWVIRKHZTULN-NTSWFWBYSA-N -1 0 189.211 -0.263 20 0 ABADRM CCC[C@H](NC(=O)[C@H](C)O)C(=O)[O-] 908210195 630762702 /nfs/dbraw/zinc/76/27/02/630762702.db2.gz LMEWVIRKHZTULN-WDSKDSINSA-N -1 0 189.211 -0.263 20 0 ABADRM CCC[C@H](NC(=O)[C@@H](C)O)C(=O)[O-] 908210015 630763204 /nfs/dbraw/zinc/76/32/04/630763204.db2.gz LMEWVIRKHZTULN-RITPCOANSA-N -1 0 189.211 -0.263 20 0 ABADRM CC(C)(CO)C(=O)NCC(=O)[O-] 908628480 630774908 /nfs/dbraw/zinc/77/49/08/630774908.db2.gz OPTBMZPMEHJZNY-UHFFFAOYSA-N -1 0 175.184 -0.794 20 0 ABADRM CC(=O)N1CCC[C@@H](O)[C@H]1C(=O)[O-] 212396687 630768333 /nfs/dbraw/zinc/76/83/33/630768333.db2.gz PDQGOENLABJWPG-RQJHMYQMSA-N -1 0 187.195 -0.557 20 0 ABADRM CC(=O)N1CCC[C@H](O)[C@H]1C(=O)[O-] 212396622 630769631 /nfs/dbraw/zinc/76/96/31/630769631.db2.gz PDQGOENLABJWPG-BQBZGAKWSA-N -1 0 187.195 -0.557 20 0 ABADRM CC(=O)N1CCC[C@@H](O)[C@@H]1C(=O)[O-] 212396554 630769834 /nfs/dbraw/zinc/76/98/34/630769834.db2.gz PDQGOENLABJWPG-RNFRBKRXSA-N -1 0 187.195 -0.557 20 0 ABADRM CC(=O)N1CCC[C@H](O)[C@@H]1C(=O)[O-] 212396496 630770120 /nfs/dbraw/zinc/77/01/20/630770120.db2.gz PDQGOENLABJWPG-NKWVEPMBSA-N -1 0 187.195 -0.557 20 0 ABADRM CC[C@H](O)[C@H](C)C(=O)NCC(=O)[O-] 908624838 630771526 /nfs/dbraw/zinc/77/15/26/630771526.db2.gz CSLGILVGGPURDL-WDSKDSINSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@](O)(C(=O)NCC(=O)[O-])C1CC1 908625942 630771914 /nfs/dbraw/zinc/77/19/14/630771914.db2.gz SMCXQFCAGWNWSA-MRVPVSSYSA-N -1 0 187.195 -0.652 20 0 ABADRM CC(C)(O)C(=O)NCCCC(=O)[O-] 908627221 630771956 /nfs/dbraw/zinc/77/19/56/630771956.db2.gz SEGVRIAYNYTIPO-UHFFFAOYSA-N -1 0 189.211 -0.262 20 0 ABADRM O=C([O-])CNC(=O)CC1(O)CCC1 908625083 630772031 /nfs/dbraw/zinc/77/20/31/630772031.db2.gz FNOZJUQEPYTZMH-UHFFFAOYSA-N -1 0 187.195 -0.508 20 0 ABADRM O=C([O-])CNC(=O)[C@H]1C[C@]12CCOC2 908625457 630772071 /nfs/dbraw/zinc/77/20/71/630772071.db2.gz MHFNFQUJGKWLJM-MUWHJKNJSA-N -1 0 199.206 -0.386 20 0 ABADRM Cc1ncc(C(=O)NCC(=O)[O-])n1C 908627970 630772080 /nfs/dbraw/zinc/77/20/80/630772080.db2.gz WJNKGSANORLNGM-UHFFFAOYSA-N -1 0 197.194 -0.457 20 0 ABADRM CCn1ncc(C(=O)NCC(=O)[O-])n1 908625332 630772179 /nfs/dbraw/zinc/77/21/79/630772179.db2.gz HSPRVEVLPKHQCJ-UHFFFAOYSA-N -1 0 198.182 -0.888 20 0 ABADRM CC[C@@H](O)[C@H](C)C(=O)NCC(=O)[O-] 908624835 630772264 /nfs/dbraw/zinc/77/22/64/630772264.db2.gz CSLGILVGGPURDL-NTSWFWBYSA-N -1 0 189.211 -0.406 20 0 ABADRM CO[C@H](C(=O)NCC(=O)[O-])C(C)C 908625640 630772270 /nfs/dbraw/zinc/77/22/70/630772270.db2.gz OVYMDDWREOHZMX-ZETCQYMHSA-N -1 0 189.211 -0.142 20 0 ABADRM O=C([O-])CNC(=O)[C@H](O)C1CCC1 908624768 630772296 /nfs/dbraw/zinc/77/22/96/630772296.db2.gz AGBWFNTULTULIP-SSDOTTSWSA-N -1 0 187.195 -0.652 20 0 ABADRM C[C@@H](CC(=O)[O-])NC(=O)C(C)(C)O 908485114 630772313 /nfs/dbraw/zinc/77/23/13/630772313.db2.gz QQNYXYMIUYCODR-YFKPBYRVSA-N -1 0 189.211 -0.263 20 0 ABADRM CO[C@@H](C(=O)NCC(=O)[O-])C(C)C 908625639 630772329 /nfs/dbraw/zinc/77/23/29/630772329.db2.gz OVYMDDWREOHZMX-SSDOTTSWSA-N -1 0 189.211 -0.142 20 0 ABADRM CCn1ccnc1C(=O)NCC(=O)[O-] 908627170 630772334 /nfs/dbraw/zinc/77/23/34/630772334.db2.gz RGFWPGVDOKVDPW-UHFFFAOYSA-N -1 0 197.194 -0.283 20 0 ABADRM CCn1nncc1C(=O)NCC(=O)[O-] 908626080 630772353 /nfs/dbraw/zinc/77/23/53/630772353.db2.gz UEUZYROEDZYLNF-UHFFFAOYSA-N -1 0 198.182 -0.888 20 0 ABADRM Cc1nc(C)c(C(=O)NCC(=O)[O-])[nH]1 908627217 630772467 /nfs/dbraw/zinc/77/24/67/630772467.db2.gz RZRDKNWFDQEFSX-UHFFFAOYSA-N -1 0 197.194 -0.159 20 0 ABADRM CC[C@H](CO)C(=O)NCC(=O)[O-] 908627187 630772528 /nfs/dbraw/zinc/77/25/28/630772528.db2.gz RKAOGHLHRXGERY-RXMQYKEDSA-N -1 0 175.184 -0.794 20 0 ABADRM C[C@@H](CC(=O)[O-])NC(=O)[C@H](C)O 908482481 630772606 /nfs/dbraw/zinc/77/26/06/630772606.db2.gz UPKDQMXRSIBLGZ-WHFBIAKZSA-N -1 0 175.184 -0.653 20 0 ABADRM CC(C)(O)CCC(=O)NCC(=O)[O-] 908626193 630772678 /nfs/dbraw/zinc/77/26/78/630772678.db2.gz NFKHONSIWQTVNR-UHFFFAOYSA-N -1 0 189.211 -0.262 20 0 ABADRM CC[C@@H](O)[C@@H](C)C(=O)NCC(=O)[O-] 908624836 630772894 /nfs/dbraw/zinc/77/28/94/630772894.db2.gz CSLGILVGGPURDL-PHDIDXHHSA-N -1 0 189.211 -0.406 20 0 ABADRM O=C([O-])CNC(=O)[C@@H]1C[C@@]12CCOC2 908625456 630773242 /nfs/dbraw/zinc/77/32/42/630773242.db2.gz MHFNFQUJGKWLJM-IMTBSYHQSA-N -1 0 199.206 -0.386 20 0 ABADRM CC[C@@H](CO)C(=O)NCC(=O)[O-] 908627188 630773285 /nfs/dbraw/zinc/77/32/85/630773285.db2.gz RKAOGHLHRXGERY-YFKPBYRVSA-N -1 0 175.184 -0.794 20 0 ABADRM C[C@@](O)(C(=O)NCC(=O)[O-])C1CC1 908625943 630773400 /nfs/dbraw/zinc/77/34/00/630773400.db2.gz SMCXQFCAGWNWSA-QMMMGPOBSA-N -1 0 187.195 -0.652 20 0 ABADRM CC[C@H](O)[C@@H](C)C(=O)NCC(=O)[O-] 908624837 630773647 /nfs/dbraw/zinc/77/36/47/630773647.db2.gz CSLGILVGGPURDL-RITPCOANSA-N -1 0 189.211 -0.406 20 0 ABADRM Cc1nc(C(=O)NCC(=O)[O-])co1 908627385 630773791 /nfs/dbraw/zinc/77/37/91/630773791.db2.gz HWRXSYKLFZKBJA-UHFFFAOYSA-N -1 0 184.151 -0.203 20 0 ABADRM O=C([O-])CNC(=O)[C@@H]1C[C@]12CCOC2 908625558 630773814 /nfs/dbraw/zinc/77/38/14/630773814.db2.gz MHFNFQUJGKWLJM-RCOVLWMOSA-N -1 0 199.206 -0.386 20 0 ABADRM O=C([O-])CNC(=O)[C@H]1C[C@@]12CCOC2 908625455 630773818 /nfs/dbraw/zinc/77/38/18/630773818.db2.gz MHFNFQUJGKWLJM-HZGVNTEJSA-N -1 0 199.206 -0.386 20 0 ABADRM C[C@@H](CC(=O)[O-])NC(=O)[C@@H](C)O 908482480 630773926 /nfs/dbraw/zinc/77/39/26/630773926.db2.gz UPKDQMXRSIBLGZ-CRCLSJGQSA-N -1 0 175.184 -0.653 20 0 ABADRM O=C([O-])CNC(=O)[C@@H](O)C1CCC1 908624769 630773966 /nfs/dbraw/zinc/77/39/66/630773966.db2.gz AGBWFNTULTULIP-ZETCQYMHSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C([O-])CNC(=O)CCc1cn[nH]c1 908624589 630773983 /nfs/dbraw/zinc/77/39/83/630773983.db2.gz AQATUBAHCHDNCJ-UHFFFAOYSA-N -1 0 197.194 -0.457 20 0 ABADRM C[C@@H](CC(=O)[O-])NC(=O)C1CC(=O)C1 908485057 630774027 /nfs/dbraw/zinc/77/40/27/630774027.db2.gz NMWVICNSFYFMFP-YFKPBYRVSA-N -1 0 199.206 -0.055 20 0 ABADRM CN(CCCC(=O)[O-])C(=O)CO 908635768 630774650 /nfs/dbraw/zinc/77/46/50/630774650.db2.gz BKFUTGGIUHGGEP-UHFFFAOYSA-N -1 0 175.184 -0.698 20 0 ABADRM O=C([O-])CNC(=O)/C=C\[C@@H]1CCOC1 908629011 630774724 /nfs/dbraw/zinc/77/47/24/630774724.db2.gz QENHLOQRTCYUFX-TWJVDONLSA-N -1 0 199.206 -0.220 20 0 ABADRM COC1(C(=O)NCCC(=O)[O-])CC1 908670272 630774773 /nfs/dbraw/zinc/77/47/73/630774773.db2.gz HFRRUCZWGAUAFL-UHFFFAOYSA-N -1 0 187.195 -0.244 20 0 ABADRM CC(C)(O)C(=O)NCCC(=O)[O-] 908670474 630775011 /nfs/dbraw/zinc/77/50/11/630775011.db2.gz LOFGMLYEOXPENK-UHFFFAOYSA-N -1 0 175.184 -0.652 20 0 ABADRM CC(C)(O)CC(=O)NCCC(=O)[O-] 908670133 630775029 /nfs/dbraw/zinc/77/50/29/630775029.db2.gz FGQQRWFDIGYKLM-UHFFFAOYSA-N -1 0 189.211 -0.262 20 0 ABADRM C[C@H](O)C(=O)N(C)CCCC(=O)[O-] 908634169 630775050 /nfs/dbraw/zinc/77/50/50/630775050.db2.gz JYESVYYEDXJQSK-LURJTMIESA-N -1 0 189.211 -0.310 20 0 ABADRM O=C(CO)NC1(C(=O)[O-])CCCC1 908668341 630775097 /nfs/dbraw/zinc/77/50/97/630775097.db2.gz CZTWJRIGQRVBME-UHFFFAOYSA-N -1 0 187.195 -0.508 20 0 ABADRM CN(CC(=O)[O-])C(=O)C1=CCOCC1 908633248 630775147 /nfs/dbraw/zinc/77/51/47/630775147.db2.gz ZJTBBKSREIUJGZ-UHFFFAOYSA-N -1 0 199.206 -0.124 20 0 ABADRM CN(CC(=O)[O-])C(=O)c1ncc[nH]1 908637007 630775168 /nfs/dbraw/zinc/77/51/68/630775168.db2.gz ILXJZVXWRMTZMO-UHFFFAOYSA-N -1 0 183.167 -0.434 20 0 ABADRM CC[C@@H](CO)C(=O)NCCC(=O)[O-] 908671372 630775180 /nfs/dbraw/zinc/77/51/80/630775180.db2.gz VAZIQJZYJKQOFK-LURJTMIESA-N -1 0 189.211 -0.404 20 0 ABADRM C[C@@H](O)C(=O)N(C)CCCC(=O)[O-] 908634170 630775186 /nfs/dbraw/zinc/77/51/86/630775186.db2.gz JYESVYYEDXJQSK-ZCFIWIBFSA-N -1 0 189.211 -0.310 20 0 ABADRM O=C([O-])CNC(=O)/C=C\[C@H]1CCOC1 908629012 630775314 /nfs/dbraw/zinc/77/53/14/630775314.db2.gz QENHLOQRTCYUFX-XRHZSYRXSA-N -1 0 199.206 -0.220 20 0 ABADRM CN(CC(=O)[O-])C(=O)C(C)(C)CO 908635826 630775520 /nfs/dbraw/zinc/77/55/20/630775520.db2.gz CLNIYQAFDNWAJZ-UHFFFAOYSA-N -1 0 189.211 -0.452 20 0 ABADRM O=C([O-])CCNC(=O)C1(O)CCC1 908670334 630775567 /nfs/dbraw/zinc/77/55/67/630775567.db2.gz KETMCLXRKCAJGZ-UHFFFAOYSA-N -1 0 187.195 -0.508 20 0 ABADRM O=C([O-])CCNC(=O)c1ncc[nH]1 908670881 630775663 /nfs/dbraw/zinc/77/56/63/630775663.db2.gz XQDQQVHRHXUCGD-UHFFFAOYSA-N -1 0 183.167 -0.386 20 0 ABADRM CC(C)(O)CC(=O)NCC(=O)[O-] 908629043 630775688 /nfs/dbraw/zinc/77/56/88/630775688.db2.gz RCUYVIGXZSLNBG-UHFFFAOYSA-N -1 0 175.184 -0.652 20 0 ABADRM CC[C@H](CO)C(=O)NCCC(=O)[O-] 908671373 630775867 /nfs/dbraw/zinc/77/58/67/630775867.db2.gz VAZIQJZYJKQOFK-ZCFIWIBFSA-N -1 0 189.211 -0.404 20 0 ABADRM O=C([O-])CNC(=O)C1CC(=O)C1 908629052 630775904 /nfs/dbraw/zinc/77/59/04/630775904.db2.gz RQRJXVKBOAMSML-UHFFFAOYSA-N -1 0 171.152 -0.834 20 0 ABADRM CN(CC(=O)[O-])C(=O)C(C)(C)O 908636503 630775952 /nfs/dbraw/zinc/77/59/52/630775952.db2.gz HLHACXSTQGQQIL-UHFFFAOYSA-N -1 0 175.184 -0.700 20 0 ABADRM COC1(C(=O)N(C)CC(=O)[O-])CC1 908633603 630776208 /nfs/dbraw/zinc/77/62/08/630776208.db2.gz XDHGLUONNUFKFO-UHFFFAOYSA-N -1 0 187.195 -0.292 20 0 ABADRM O=C([O-])CNC(=O)/C=C/[C@H]1CCOC1 908629009 630776266 /nfs/dbraw/zinc/77/62/66/630776266.db2.gz QENHLOQRTCYUFX-HIXXPVPXSA-N -1 0 199.206 -0.220 20 0 ABADRM O=C([O-])CNC(=O)/C=C/[C@@H]1CCOC1 908629010 630776335 /nfs/dbraw/zinc/77/63/35/630776335.db2.gz QENHLOQRTCYUFX-QOHHWTFISA-N -1 0 199.206 -0.220 20 0 ABADRM CC[C@@H](CO)C(=O)N(C)CC(=O)[O-] 908631353 630776431 /nfs/dbraw/zinc/77/64/31/630776431.db2.gz GOQHRROBZRFXTB-LURJTMIESA-N -1 0 189.211 -0.452 20 0 ABADRM O=C([O-])CNC(=O)C1(O)CCC1 908630396 630776454 /nfs/dbraw/zinc/77/64/54/630776454.db2.gz ZQGVRGOQWMQTGC-UHFFFAOYSA-N -1 0 173.168 -0.898 20 0 ABADRM CN(CC(=O)[O-])C(=O)C1(O)CCC1 908636487 630776527 /nfs/dbraw/zinc/77/65/27/630776527.db2.gz HJYQYYRMLCFWOD-UHFFFAOYSA-N -1 0 187.195 -0.556 20 0 ABADRM CN(CC(=O)[O-])C(=O)CC(C)(C)O 908638179 630776577 /nfs/dbraw/zinc/77/65/77/630776577.db2.gz OJHZXVUOJONTFH-UHFFFAOYSA-N -1 0 189.211 -0.310 20 0 ABADRM CC[C@H](CO)C(=O)N(C)CC(=O)[O-] 908631354 630776596 /nfs/dbraw/zinc/77/65/96/630776596.db2.gz GOQHRROBZRFXTB-ZCFIWIBFSA-N -1 0 189.211 -0.452 20 0 ABADRM C[C@@H](O)C(=O)NC(C)(C)C(=O)[O-] 908837174 630777664 /nfs/dbraw/zinc/77/76/64/630777664.db2.gz NBGGGWIMGWROFG-SCSAIBSYSA-N -1 0 175.184 -0.653 20 0 ABADRM C[C@H](O)C(=O)NC(C)(C)C(=O)[O-] 908837173 630777965 /nfs/dbraw/zinc/77/79/65/630777965.db2.gz NBGGGWIMGWROFG-BYPYZUCNSA-N -1 0 175.184 -0.653 20 0 ABADRM CO[N-]C(=O)CNC(=O)c1ccoc1 915063464 630778139 /nfs/dbraw/zinc/77/81/39/630778139.db2.gz NROKFQHJIVSOEI-UHFFFAOYSA-N -1 0 198.178 -0.313 20 0 ABADRM O=C([O-])CCN(C(=O)CO)C1CC1 908871497 630779781 /nfs/dbraw/zinc/77/97/81/630779781.db2.gz SXPYTCQDDZOBBM-UHFFFAOYSA-N -1 0 187.195 -0.556 20 0 ABADRM CC[C@](C)(NC(=O)[C@@H](C)O)C(=O)[O-] 908924145 630779798 /nfs/dbraw/zinc/77/97/98/630779798.db2.gz DGBMMBOZNIYOLI-XRGYYRRGSA-N -1 0 189.211 -0.263 20 0 ABADRM CCN(CC(=O)[O-])C(=O)C1CC(=O)C1 908956219 630780556 /nfs/dbraw/zinc/78/05/56/630780556.db2.gz VJWVHIPAWVOYIU-UHFFFAOYSA-N -1 0 199.206 -0.101 20 0 ABADRM CCN(CCC(=O)[O-])C(=O)[C@@H](C)O 908859609 630779960 /nfs/dbraw/zinc/77/99/60/630779960.db2.gz ZGBGZFMREVJKNG-ZCFIWIBFSA-N -1 0 189.211 -0.310 20 0 ABADRM CC[C@](C)(NC(=O)CO)C(=O)[O-] 908925390 630780031 /nfs/dbraw/zinc/78/00/31/630780031.db2.gz NYIYHIOJPFBTPH-ZETCQYMHSA-N -1 0 175.184 -0.652 20 0 ABADRM C[C@H](O)C(=O)N(CC(=O)[O-])C1CC1 908889615 630780105 /nfs/dbraw/zinc/78/01/05/630780105.db2.gz UORJEVGGOSUZKG-YFKPBYRVSA-N -1 0 187.195 -0.557 20 0 ABADRM C[C@@H](O)C(=O)N(C)[C@H](C)C(=O)[O-] 908983745 630780120 /nfs/dbraw/zinc/78/01/20/630780120.db2.gz NCJDYTFWYPTLDR-RFZPGFLSSA-N -1 0 175.184 -0.701 20 0 ABADRM CC[C@@](C)(NC(=O)CO)C(=O)[O-] 908925389 630780141 /nfs/dbraw/zinc/78/01/41/630780141.db2.gz NYIYHIOJPFBTPH-SSDOTTSWSA-N -1 0 175.184 -0.652 20 0 ABADRM Cc1[n-][nH]c(=O)c1Sc1nc[nH]n1 915648522 630780273 /nfs/dbraw/zinc/78/02/73/630780273.db2.gz NEKLXADEMHGQTI-BYPYZUCNSA-N -1 0 197.223 -0.229 20 0 ABADRM CC[C@@](C)(NC(=O)[C@H](C)O)C(=O)[O-] 908924146 630780298 /nfs/dbraw/zinc/78/02/98/630780298.db2.gz DGBMMBOZNIYOLI-YLWLKBPMSA-N -1 0 189.211 -0.263 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)C(=O)C1CC(=O)C1 908987428 630780323 /nfs/dbraw/zinc/78/03/23/630780323.db2.gz RGNXAONIXHHESV-YFKPBYRVSA-N -1 0 199.206 -0.103 20 0 ABADRM CCC[C@@](C)(NC(=O)CO)C(=O)[O-] 908871218 630780348 /nfs/dbraw/zinc/78/03/48/630780348.db2.gz DWJVIIZVZLTAIG-MRVPVSSYSA-N -1 0 189.211 -0.262 20 0 ABADRM CC(C)N(CC(=O)[O-])C(=O)[C@H](C)O 908914127 630780703 /nfs/dbraw/zinc/78/07/03/630780703.db2.gz PVTACRSWRYUNDR-LURJTMIESA-N -1 0 189.211 -0.311 20 0 ABADRM C[C@H](O)C(=O)N(C)[C@H](C)C(=O)[O-] 908983746 630780724 /nfs/dbraw/zinc/78/07/24/630780724.db2.gz NCJDYTFWYPTLDR-UHNVWZDZSA-N -1 0 175.184 -0.701 20 0 ABADRM CCCN(CC(=O)[O-])C(=O)[C@@H](C)O 908949619 630780734 /nfs/dbraw/zinc/78/07/34/630780734.db2.gz HAVYZQOHDLFPBZ-ZCFIWIBFSA-N -1 0 189.211 -0.310 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)C(=O)[C@@H](C)O 908983744 630780834 /nfs/dbraw/zinc/78/08/34/630780834.db2.gz NCJDYTFWYPTLDR-CRCLSJGQSA-N -1 0 175.184 -0.701 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)C(=O)c1ncc[nH]1 908985605 630780854 /nfs/dbraw/zinc/78/08/54/630780854.db2.gz LYWNCCIIKKGAJH-YFKPBYRVSA-N -1 0 197.194 -0.045 20 0 ABADRM CC[C@@](C)(NC(=O)[C@@H](C)O)C(=O)[O-] 908924143 630780867 /nfs/dbraw/zinc/78/08/67/630780867.db2.gz DGBMMBOZNIYOLI-SVGQVSJJSA-N -1 0 189.211 -0.263 20 0 ABADRM CC(C)N(CC(=O)[O-])C(=O)CO 908914184 630780937 /nfs/dbraw/zinc/78/09/37/630780937.db2.gz SOIIYMDELJJOHZ-UHFFFAOYSA-N -1 0 175.184 -0.700 20 0 ABADRM C[C@H](C(=O)[O-])N(C)C(=O)C1CC(=O)C1 908987427 630781089 /nfs/dbraw/zinc/78/10/89/630781089.db2.gz RGNXAONIXHHESV-RXMQYKEDSA-N -1 0 199.206 -0.103 20 0 ABADRM C[C@@H](O)C(=O)N(CC(=O)[O-])C1CC1 908889614 630781116 /nfs/dbraw/zinc/78/11/16/630781116.db2.gz UORJEVGGOSUZKG-RXMQYKEDSA-N -1 0 187.195 -0.557 20 0 ABADRM CCN(CCC(=O)[O-])C(=O)[C@H](C)O 908859608 630781204 /nfs/dbraw/zinc/78/12/04/630781204.db2.gz ZGBGZFMREVJKNG-LURJTMIESA-N -1 0 189.211 -0.310 20 0 ABADRM C[C@@H](O)C(=O)NC(C)(C)CC(=O)[O-] 909014099 630781269 /nfs/dbraw/zinc/78/12/69/630781269.db2.gz LHSXCMYGRRMPCH-RXMQYKEDSA-N -1 0 189.211 -0.263 20 0 ABADRM CC(C)N(CC(=O)[O-])C(=O)[C@@H](C)O 908914128 630781364 /nfs/dbraw/zinc/78/13/64/630781364.db2.gz PVTACRSWRYUNDR-ZCFIWIBFSA-N -1 0 189.211 -0.311 20 0 ABADRM C[C@H](C(=O)[O-])N(C)C(=O)c1ncc[nH]1 908985602 630781368 /nfs/dbraw/zinc/78/13/68/630781368.db2.gz LYWNCCIIKKGAJH-RXMQYKEDSA-N -1 0 197.194 -0.045 20 0 ABADRM CC[C@](C)(NC(=O)[C@H](C)O)C(=O)[O-] 908924144 630781376 /nfs/dbraw/zinc/78/13/76/630781376.db2.gz DGBMMBOZNIYOLI-XNCJUZBTSA-N -1 0 189.211 -0.263 20 0 ABADRM CCN(CC(=O)[O-])C(=O)[C@@H](C)O 908949681 630781455 /nfs/dbraw/zinc/78/14/55/630781455.db2.gz BBDZAGLDYTYSIQ-RXMQYKEDSA-N -1 0 175.184 -0.700 20 0 ABADRM CCCN(CC(=O)[O-])C(=O)[C@H](C)O 908949618 630781469 /nfs/dbraw/zinc/78/14/69/630781469.db2.gz HAVYZQOHDLFPBZ-LURJTMIESA-N -1 0 189.211 -0.310 20 0 ABADRM C[C@H](O)C(=O)N(C)[C@@H](C)C(=O)[O-] 908983747 630781483 /nfs/dbraw/zinc/78/14/83/630781483.db2.gz NCJDYTFWYPTLDR-WHFBIAKZSA-N -1 0 175.184 -0.701 20 0 ABADRM CCN(CC(=O)[O-])C(=O)[C@H](C)O 908954002 630781498 /nfs/dbraw/zinc/78/14/98/630781498.db2.gz BBDZAGLDYTYSIQ-YFKPBYRVSA-N -1 0 175.184 -0.700 20 0 ABADRM Cc1[n-][nH]c(=O)c1Sc1nc[nH]n1 915648529 630781613 /nfs/dbraw/zinc/78/16/13/630781613.db2.gz NEKLXADEMHGQTI-SCSAIBSYSA-N -1 0 197.223 -0.229 20 0 ABADRM O=C([O-])CN(C(=O)CO)C1CC1 908888625 630781635 /nfs/dbraw/zinc/78/16/35/630781635.db2.gz FMESVRWAUHSNTA-UHFFFAOYSA-N -1 0 173.168 -0.946 20 0 ABADRM CCCN(CC(=O)[O-])C(=O)CO 908950266 630781682 /nfs/dbraw/zinc/78/16/82/630781682.db2.gz PNYJHOVLSVQBRV-UHFFFAOYSA-N -1 0 175.184 -0.698 20 0 ABADRM CCN(CC(=O)[O-])C(=O)C(C)(C)O 908954421 630781802 /nfs/dbraw/zinc/78/18/02/630781802.db2.gz GBYGBPCHXUZSMP-UHFFFAOYSA-N -1 0 189.211 -0.310 20 0 ABADRM CC(C)(CCC(=O)[O-])NC(=O)CO 908949379 630781829 /nfs/dbraw/zinc/78/18/29/630781829.db2.gz XTQQILTZNGNPLE-UHFFFAOYSA-N -1 0 189.211 -0.262 20 0 ABADRM CCN(CC(=O)[O-])C(=O)c1ncc[nH]1 908958926 630781767 /nfs/dbraw/zinc/78/17/67/630781767.db2.gz FGXSMBKUSOVKJN-UHFFFAOYSA-N -1 0 197.194 -0.044 20 0 ABADRM CCC[C@](C)(NC(=O)CO)C(=O)[O-] 908871219 630781857 /nfs/dbraw/zinc/78/18/57/630781857.db2.gz DWJVIIZVZLTAIG-QMMMGPOBSA-N -1 0 189.211 -0.262 20 0 ABADRM CC(C)CN(CC(=O)[O-])C(=O)CO 908881164 630782001 /nfs/dbraw/zinc/78/20/01/630782001.db2.gz AFUZGDVUZWHOSO-UHFFFAOYSA-N -1 0 189.211 -0.452 20 0 ABADRM CCN(CCC(=O)[O-])C(=O)CO 908857677 630782026 /nfs/dbraw/zinc/78/20/26/630782026.db2.gz GWZHIIOXIPJEBU-UHFFFAOYSA-N -1 0 175.184 -0.698 20 0 ABADRM C[C@@H](O)C(=O)N[C@H](C(=O)[O-])C1CC1 909040503 630782336 /nfs/dbraw/zinc/78/23/36/630782336.db2.gz UHLNYHIIRZXZRX-XINAWCOVSA-N -1 0 187.195 -0.653 20 0 ABADRM C[C@@H](O)C(=O)N[C@@H](C(=O)[O-])C1CC1 909040500 630782409 /nfs/dbraw/zinc/78/24/09/630782409.db2.gz UHLNYHIIRZXZRX-INEUFUBQSA-N -1 0 187.195 -0.653 20 0 ABADRM CC[C@@](C)(CC(=O)[O-])NC(=O)CO 909057760 630782422 /nfs/dbraw/zinc/78/24/22/630782422.db2.gz NPSHYQGWZRAYKI-QMMMGPOBSA-N -1 0 189.211 -0.262 20 0 ABADRM C[C@H](O)C(=O)NC(C)(C)CC(=O)[O-] 909014779 630782511 /nfs/dbraw/zinc/78/25/11/630782511.db2.gz LHSXCMYGRRMPCH-YFKPBYRVSA-N -1 0 189.211 -0.263 20 0 ABADRM C[C@H](O)C(=O)N[C@@H](C(=O)[O-])C1CC1 909040502 630782623 /nfs/dbraw/zinc/78/26/23/630782623.db2.gz UHLNYHIIRZXZRX-UJURSFKZSA-N -1 0 187.195 -0.653 20 0 ABADRM CC[C@](C)(CC(=O)[O-])NC(=O)CO 909057759 630782669 /nfs/dbraw/zinc/78/26/69/630782669.db2.gz NPSHYQGWZRAYKI-MRVPVSSYSA-N -1 0 189.211 -0.262 20 0 ABADRM CC(C)(CC(=O)[O-])NC(=O)CO 909015150 630782675 /nfs/dbraw/zinc/78/26/75/630782675.db2.gz SYJZQANBRMYJHX-UHFFFAOYSA-N -1 0 175.184 -0.652 20 0 ABADRM C[C@H](O)C(=O)N[C@H](C(=O)[O-])C1CC1 909040501 630782683 /nfs/dbraw/zinc/78/26/83/630782683.db2.gz UHLNYHIIRZXZRX-NJGYIYPDSA-N -1 0 187.195 -0.653 20 0 ABADRM C[C@@H](O)C(=O)NC[C@@H](C)C(=O)[O-] 909203198 630782918 /nfs/dbraw/zinc/78/29/18/630782918.db2.gz VQGZCJBZFYZSGF-RFZPGFLSSA-N -1 0 175.184 -0.796 20 0 ABADRM C[C@H](O)C(=O)N(C)C[C@H](C)C(=O)[O-] 909149322 630783002 /nfs/dbraw/zinc/78/30/02/630783002.db2.gz PBUFIRPAICFVFL-WDSKDSINSA-N -1 0 189.211 -0.454 20 0 ABADRM C[C@@H](CNC(=O)C1CC(=O)C1)C(=O)[O-] 909214372 630783088 /nfs/dbraw/zinc/78/30/88/630783088.db2.gz SWHLNFLQDZSDKU-YFKPBYRVSA-N -1 0 199.206 -0.198 20 0 ABADRM CC[C@H](C)N(CC(=O)[O-])C(=O)CO 909313403 630783166 /nfs/dbraw/zinc/78/31/66/630783166.db2.gz QOFQDLCCBSMYNI-LURJTMIESA-N -1 0 189.211 -0.310 20 0 ABADRM COC1(C(=O)N[C@H](C)C(=O)[O-])CC1 909131170 630785584 /nfs/dbraw/zinc/78/55/84/630785584.db2.gz PUDUONOUEWRZIN-RXMQYKEDSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@H](NC(=O)c1ncn(C)n1)C(=O)[O-] 909131625 630783335 /nfs/dbraw/zinc/78/33/35/630783335.db2.gz VYXRWGYFJRYLCW-BYPYZUCNSA-N -1 0 198.182 -0.982 20 0 ABADRM CNC(=O)C12CC(C(=O)[O-])(C1)C2 909726024 630785634 /nfs/dbraw/zinc/78/56/34/630785634.db2.gz WQWJJSRXTYSCKU-UHFFFAOYSA-N -1 0 169.180 -0.013 20 0 ABADRM C[C@H](NC(=O)C(C)(C)CO)C(=O)[O-] 909129624 630783344 /nfs/dbraw/zinc/78/33/44/630783344.db2.gz BSJAXYCLSOSSDY-YFKPBYRVSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@H](NC(=O)C1(O)CCC1)C(=O)[O-] 909131011 630783422 /nfs/dbraw/zinc/78/34/22/630783422.db2.gz VMBUJAXVYHRLIX-YFKPBYRVSA-N -1 0 187.195 -0.509 20 0 ABADRM C[C@@H](NC(=O)CC(C)(C)O)C(=O)[O-] 909129562 630783456 /nfs/dbraw/zinc/78/34/56/630783456.db2.gz ADXXSDUYOVJTBA-RXMQYKEDSA-N -1 0 189.211 -0.263 20 0 ABADRM C[C@H](O)C(=O)NC[C@@H](C)C(=O)[O-] 909214458 630783480 /nfs/dbraw/zinc/78/34/80/630783480.db2.gz VQGZCJBZFYZSGF-UHNVWZDZSA-N -1 0 175.184 -0.796 20 0 ABADRM C[C@@H](O)C(=O)NCC(C)(C)C(=O)[O-] 909277362 630783502 /nfs/dbraw/zinc/78/35/02/630783502.db2.gz WHVRGDKVLAVUPR-RXMQYKEDSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@H](NC(=O)C(C)(C)O)C(=O)[O-] 909129942 630783515 /nfs/dbraw/zinc/78/35/15/630783515.db2.gz GJJYOCPBALANKW-BYPYZUCNSA-N -1 0 175.184 -0.653 20 0 ABADRM C[C@@H](NC(=O)C(C)(C)CO)C(=O)[O-] 909129623 630783642 /nfs/dbraw/zinc/78/36/42/630783642.db2.gz BSJAXYCLSOSSDY-RXMQYKEDSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@@H](C)N(CC(=O)[O-])C(=O)CO 909313404 630783685 /nfs/dbraw/zinc/78/36/85/630783685.db2.gz QOFQDLCCBSMYNI-ZCFIWIBFSA-N -1 0 189.211 -0.310 20 0 ABADRM C[C@H](CN(C)C(=O)CO)C(=O)[O-] 909146458 630783719 /nfs/dbraw/zinc/78/37/19/630783719.db2.gz BOWOVOZZMDVVLL-RXMQYKEDSA-N -1 0 175.184 -0.842 20 0 ABADRM COC1(C(=O)N[C@@H](C)C(=O)[O-])CC1 909131171 630783781 /nfs/dbraw/zinc/78/37/81/630783781.db2.gz PUDUONOUEWRZIN-YFKPBYRVSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@H](O)C(=O)N(C)C[C@@H](C)C(=O)[O-] 909149321 630783819 /nfs/dbraw/zinc/78/38/19/630783819.db2.gz PBUFIRPAICFVFL-RITPCOANSA-N -1 0 189.211 -0.454 20 0 ABADRM C[C@@H](O)C(=O)N(C)C[C@@H](C)C(=O)[O-] 909149319 630783919 /nfs/dbraw/zinc/78/39/19/630783919.db2.gz PBUFIRPAICFVFL-PHDIDXHHSA-N -1 0 189.211 -0.454 20 0 ABADRM C[C@@H](CN(C)C(=O)CO)C(=O)[O-] 909146464 630783927 /nfs/dbraw/zinc/78/39/27/630783927.db2.gz BOWOVOZZMDVVLL-YFKPBYRVSA-N -1 0 175.184 -0.842 20 0 ABADRM C[C@H](CNC(=O)C1CC(=O)C1)C(=O)[O-] 909214371 630784013 /nfs/dbraw/zinc/78/40/13/630784013.db2.gz SWHLNFLQDZSDKU-RXMQYKEDSA-N -1 0 199.206 -0.198 20 0 ABADRM CC[C@@H](CO)C(=O)N[C@H](C)C(=O)[O-] 909131908 630784049 /nfs/dbraw/zinc/78/40/49/630784049.db2.gz LKECANSRZHKWRM-RITPCOANSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@@H](NC(=O)c1ncn(C)n1)C(=O)[O-] 909131626 630784073 /nfs/dbraw/zinc/78/40/73/630784073.db2.gz VYXRWGYFJRYLCW-SCSAIBSYSA-N -1 0 198.182 -0.982 20 0 ABADRM CC[C@H](CO)C(=O)N[C@@H](C)C(=O)[O-] 909131905 630784388 /nfs/dbraw/zinc/78/43/88/630784388.db2.gz LKECANSRZHKWRM-NTSWFWBYSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@@H](O)C(=O)N(C)CCC(=O)[O-] 909169736 630784395 /nfs/dbraw/zinc/78/43/95/630784395.db2.gz YLQNFTZHMQOOKM-RXMQYKEDSA-N -1 0 175.184 -0.700 20 0 ABADRM C[C@@H](CNC(=O)C(C)(C)O)C(=O)[O-] 909214445 630784458 /nfs/dbraw/zinc/78/44/58/630784458.db2.gz VLQBMXNJOSUTNG-YFKPBYRVSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@H](NC(=O)C1CC(=O)C1)C(=O)[O-] 909130316 630784521 /nfs/dbraw/zinc/78/45/21/630784521.db2.gz LQNREJHUJCREFG-BYPYZUCNSA-N -1 0 185.179 -0.445 20 0 ABADRM O=C(CO)NCC1(C(=O)[O-])CCC1 909273746 630784543 /nfs/dbraw/zinc/78/45/43/630784543.db2.gz RWYVGPBKHBQIOS-UHFFFAOYSA-N -1 0 187.195 -0.650 20 0 ABADRM C[C@@H](CNC(=O)c1ncc[nH]1)C(=O)[O-] 909214507 630784592 /nfs/dbraw/zinc/78/45/92/630784592.db2.gz VZFJXRJBAXKDJL-YFKPBYRVSA-N -1 0 197.194 -0.140 20 0 ABADRM CN(CCC(=O)[O-])C(=O)C(C)(C)O 909166415 630784598 /nfs/dbraw/zinc/78/45/98/630784598.db2.gz ITONTJOKTPHLDG-UHFFFAOYSA-N -1 0 189.211 -0.310 20 0 ABADRM O=C(CO)N[C@@H]1CCC[C@@H]1C(=O)[O-] 909714370 630784691 /nfs/dbraw/zinc/78/46/91/630784691.db2.gz IDABFLICPSFZGQ-NTSWFWBYSA-N -1 0 187.195 -0.652 20 0 ABADRM C[C@@H](NC(=O)C(C)(C)O)C(=O)[O-] 909129943 630784737 /nfs/dbraw/zinc/78/47/37/630784737.db2.gz GJJYOCPBALANKW-SCSAIBSYSA-N -1 0 175.184 -0.653 20 0 ABADRM CC[C@H](CO)C(=O)N[C@H](C)C(=O)[O-] 909131907 630784824 /nfs/dbraw/zinc/78/48/24/630784824.db2.gz LKECANSRZHKWRM-PHDIDXHHSA-N -1 0 189.211 -0.406 20 0 ABADRM CN(CCC(=O)[O-])C(=O)C1CC(=O)C1 909174806 630784827 /nfs/dbraw/zinc/78/48/27/630784827.db2.gz ZFIZUIRMANWDGW-UHFFFAOYSA-N -1 0 199.206 -0.101 20 0 ABADRM O=C(CO)N1CC[C@@](F)(C(=O)[O-])C1 909307203 630784873 /nfs/dbraw/zinc/78/48/73/630784873.db2.gz LGVRGMFYEWXCEX-ZETCQYMHSA-N -1 0 191.158 -0.996 20 0 ABADRM C[C@@H](NC(=O)C1(O)CCC1)C(=O)[O-] 909131010 630784884 /nfs/dbraw/zinc/78/48/84/630784884.db2.gz VMBUJAXVYHRLIX-RXMQYKEDSA-N -1 0 187.195 -0.509 20 0 ABADRM C[C@H](O)C(=O)NC[C@H](C)C(=O)[O-] 909214459 630784967 /nfs/dbraw/zinc/78/49/67/630784967.db2.gz VQGZCJBZFYZSGF-WHFBIAKZSA-N -1 0 175.184 -0.796 20 0 ABADRM C[C@@H](CNC(=O)[C@@H](C)O)C(=O)[O-] 909203197 630785223 /nfs/dbraw/zinc/78/52/23/630785223.db2.gz VQGZCJBZFYZSGF-CRCLSJGQSA-N -1 0 175.184 -0.796 20 0 ABADRM C[C@H](CNC(=O)c1ncc[nH]1)C(=O)[O-] 909214506 630785230 /nfs/dbraw/zinc/78/52/30/630785230.db2.gz VZFJXRJBAXKDJL-RXMQYKEDSA-N -1 0 197.194 -0.140 20 0 ABADRM C[C@H](NC(=O)CC(C)(C)O)C(=O)[O-] 909129567 630785294 /nfs/dbraw/zinc/78/52/94/630785294.db2.gz ADXXSDUYOVJTBA-YFKPBYRVSA-N -1 0 189.211 -0.263 20 0 ABADRM O=C(CO)NCc1ccc(C(=O)[O-])o1 909264412 630785352 /nfs/dbraw/zinc/78/53/52/630785352.db2.gz RLNUHWBMVWAJGN-UHFFFAOYSA-N -1 0 199.162 -0.414 20 0 ABADRM C[C@H](O)C(=O)NCC(C)(C)C(=O)[O-] 909278288 630785365 /nfs/dbraw/zinc/78/53/65/630785365.db2.gz WHVRGDKVLAVUPR-YFKPBYRVSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@H](O)C(=O)N(C)CCC(=O)[O-] 909169740 630785389 /nfs/dbraw/zinc/78/53/89/630785389.db2.gz YLQNFTZHMQOOKM-YFKPBYRVSA-N -1 0 175.184 -0.700 20 0 ABADRM O=C(CO)N1CC[C@](F)(C(=O)[O-])C1 909307190 630785425 /nfs/dbraw/zinc/78/54/25/630785425.db2.gz LGVRGMFYEWXCEX-SSDOTTSWSA-N -1 0 191.158 -0.996 20 0 ABADRM CC[C@@H](CO)C(=O)N[C@@H](C)C(=O)[O-] 909131909 630785431 /nfs/dbraw/zinc/78/54/31/630785431.db2.gz LKECANSRZHKWRM-WDSKDSINSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@H](CNC(=O)C(C)(C)O)C(=O)[O-] 909214443 630785649 /nfs/dbraw/zinc/78/56/49/630785649.db2.gz VLQBMXNJOSUTNG-RXMQYKEDSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@@H](CN(C)C(=O)[C@@H](C)O)C(=O)[O-] 909149318 630785655 /nfs/dbraw/zinc/78/56/55/630785655.db2.gz PBUFIRPAICFVFL-NTSWFWBYSA-N -1 0 189.211 -0.454 20 0 ABADRM CCC[C@H](CNC(=O)CO)C(=O)[O-] 909814484 630786226 /nfs/dbraw/zinc/78/62/26/630786226.db2.gz OTPDPTZPFGNTIP-ZCFIWIBFSA-N -1 0 189.211 -0.404 20 0 ABADRM C[C@H]1[C@@H](C(=O)[O-])CCN1C(=O)CO 909798096 630786289 /nfs/dbraw/zinc/78/62/89/630786289.db2.gz FJYZHIVGIMFSRG-WDSKDSINSA-N -1 0 187.195 -0.700 20 0 ABADRM O=C([O-])C[C@H]1CCCN1C(=O)CO 909740286 630786593 /nfs/dbraw/zinc/78/65/93/630786593.db2.gz NGRDDXVYGBMMGR-ZCFIWIBFSA-N -1 0 187.195 -0.556 20 0 ABADRM CCC[C@@H](CNC(=O)CO)C(=O)[O-] 909814483 630786885 /nfs/dbraw/zinc/78/68/85/630786885.db2.gz OTPDPTZPFGNTIP-LURJTMIESA-N -1 0 189.211 -0.404 20 0 ABADRM CC[C@H](CNC(=O)CO)C(=O)[O-] 909872240 630786893 /nfs/dbraw/zinc/78/68/93/630786893.db2.gz TWLRMKMPZLWBMV-RXMQYKEDSA-N -1 0 175.184 -0.794 20 0 ABADRM CC[C@H](CNC(=O)[C@H](C)O)C(=O)[O-] 909871808 630786968 /nfs/dbraw/zinc/78/69/68/630786968.db2.gz QUXJNNDBSHHQHC-NTSWFWBYSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)CO 909798095 630787236 /nfs/dbraw/zinc/78/72/36/630787236.db2.gz FJYZHIVGIMFSRG-RITPCOANSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@@H](O)C(=O)NC1(CC(=O)[O-])CC1 909897302 630787281 /nfs/dbraw/zinc/78/72/81/630787281.db2.gz HEUVJLTYJAWROJ-RXMQYKEDSA-N -1 0 187.195 -0.509 20 0 ABADRM O=C([O-])C[C@@H]1CCCN1C(=O)CO 909740285 630787382 /nfs/dbraw/zinc/78/73/82/630787382.db2.gz NGRDDXVYGBMMGR-LURJTMIESA-N -1 0 187.195 -0.556 20 0 ABADRM C[C@H](O)C(=O)N[C@H]1C[C@@H](C(=O)[O-])C1 909833922 630787571 /nfs/dbraw/zinc/78/75/71/630787571.db2.gz PQFTXJAXOUOAGU-HCWXCVPCSA-N -1 0 187.195 -0.653 20 0 ABADRM C[C@H]1[C@H](C(=O)[O-])CCN1C(=O)CO 909798092 630787580 /nfs/dbraw/zinc/78/75/80/630787580.db2.gz FJYZHIVGIMFSRG-NTSWFWBYSA-N -1 0 187.195 -0.700 20 0 ABADRM CC[C@@H](CNC(=O)[C@@H](C)O)C(=O)[O-] 909869629 630787653 /nfs/dbraw/zinc/78/76/53/630787653.db2.gz QUXJNNDBSHHQHC-RITPCOANSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@@H](CNC(=O)CO)C(=O)[O-] 909872241 630787757 /nfs/dbraw/zinc/78/77/57/630787757.db2.gz TWLRMKMPZLWBMV-YFKPBYRVSA-N -1 0 175.184 -0.794 20 0 ABADRM CC[C@@H](CNC(=O)[C@H](C)O)C(=O)[O-] 909871809 630787791 /nfs/dbraw/zinc/78/77/91/630787791.db2.gz QUXJNNDBSHHQHC-WDSKDSINSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@@H](O)C(=O)N[C@H]1C[C@@H](C(=O)[O-])C1 909833923 630788360 /nfs/dbraw/zinc/78/83/60/630788360.db2.gz PQFTXJAXOUOAGU-PBXRRBTRSA-N -1 0 187.195 -0.653 20 0 ABADRM C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)CO 909798093 630788374 /nfs/dbraw/zinc/78/83/74/630788374.db2.gz FJYZHIVGIMFSRG-PHDIDXHHSA-N -1 0 187.195 -0.700 20 0 ABADRM CC[C@H](CNC(=O)[C@@H](C)O)C(=O)[O-] 909869628 630788560 /nfs/dbraw/zinc/78/85/60/630788560.db2.gz QUXJNNDBSHHQHC-PHDIDXHHSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@H](O)C(=O)NC1(CC(=O)[O-])CC1 909897303 630788770 /nfs/dbraw/zinc/78/87/70/630788770.db2.gz HEUVJLTYJAWROJ-YFKPBYRVSA-N -1 0 187.195 -0.509 20 0 ABADRM CC(C)(CCNC(=O)CO)C(=O)[O-] 909749519 630788818 /nfs/dbraw/zinc/78/88/18/630788818.db2.gz VSHAHMCAHXKXFY-UHFFFAOYSA-N -1 0 189.211 -0.404 20 0 ABADRM C[C@H](O)C(=O)N[C@H]1C[C@H](C(=O)[O-])C1 909997306 630789638 /nfs/dbraw/zinc/78/96/38/630789638.db2.gz PQFTXJAXOUOAGU-ZLUOBGJFSA-N -1 0 187.195 -0.653 20 0 ABADRM C[C@H](O)C(=O)N1CC2CC1(C(=O)[O-])C2 909949487 630790275 /nfs/dbraw/zinc/79/02/75/630790275.db2.gz BZCZWONOYHUVRB-YXDJQVONSA-N -1 0 199.206 -0.557 20 0 ABADRM O=C(CO)NCc1ccoc1C(=O)[O-] 909959410 630790492 /nfs/dbraw/zinc/79/04/92/630790492.db2.gz RWYJGQHLUYVIOM-UHFFFAOYSA-N -1 0 199.162 -0.414 20 0 ABADRM C[C@@H](O)C(=O)N1CC2CC1(C(=O)[O-])C2 909948142 630790717 /nfs/dbraw/zinc/79/07/17/630790717.db2.gz BZCZWONOYHUVRB-ZZCQVLGYSA-N -1 0 199.206 -0.557 20 0 ABADRM C[C@@H](O)C(=O)N[C@H]1C[C@H](C(=O)[O-])C1 909997304 630791401 /nfs/dbraw/zinc/79/14/01/630791401.db2.gz PQFTXJAXOUOAGU-HSUXUTPPSA-N -1 0 187.195 -0.653 20 0 ABADRM Cc1[n-][nH]c(=O)c1S[C@H](C)CO 917125016 630791989 /nfs/dbraw/zinc/79/19/89/630791989.db2.gz SIOCNRKEYQBBKH-XINAWCOVSA-N -1 0 188.252 -0.025 20 0 ABADRM Cc1[n-][nH]c(=O)c1S[C@H](C)CO 917124773 630791976 /nfs/dbraw/zinc/79/19/76/630791976.db2.gz SIOCNRKEYQBBKH-INEUFUBQSA-N -1 0 188.252 -0.025 20 0 ABADRM Cc1[n-][nH]c(=O)c1S[C@@H](C)CO 917125015 630792666 /nfs/dbraw/zinc/79/26/66/630792666.db2.gz SIOCNRKEYQBBKH-UJURSFKZSA-N -1 0 188.252 -0.025 20 0 ABADRM Cc1[n-][nH]c(=O)c1S[C@@H](C)CO 917124802 630793119 /nfs/dbraw/zinc/79/31/19/630793119.db2.gz SIOCNRKEYQBBKH-NJGYIYPDSA-N -1 0 188.252 -0.025 20 0 ABADRM Cc1[n-][nH]c(=O)c1Sc1cn[nH]n1 917174504 630794496 /nfs/dbraw/zinc/79/44/96/630794496.db2.gz WQJJRTQGVRIIIX-YFKPBYRVSA-N -1 0 197.223 -0.229 20 0 ABADRM Cc1[n-][nH]c(=O)c1Sc1cn[nH]n1 917174503 630795120 /nfs/dbraw/zinc/79/51/20/630795120.db2.gz WQJJRTQGVRIIIX-RXMQYKEDSA-N -1 0 197.223 -0.229 20 0 ABADRM C[C@@H](O)C(=O)N1CC(C)(C(=O)[O-])C1 910058146 630797866 /nfs/dbraw/zinc/79/78/66/630797866.db2.gz JYNLZUYWVMXQJG-RXMQYKEDSA-N -1 0 187.195 -0.700 20 0 ABADRM O=C([O-])CN(C(=O)CO)C1CCC1 910077332 630798325 /nfs/dbraw/zinc/79/83/25/630798325.db2.gz OWVNQJQMIOWJKY-UHFFFAOYSA-N -1 0 187.195 -0.556 20 0 ABADRM C[C@H](O)C(=O)N1CC(C)(C(=O)[O-])C1 910058147 630799453 /nfs/dbraw/zinc/79/94/53/630799453.db2.gz JYNLZUYWVMXQJG-YFKPBYRVSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@H](C(=O)[O-])[C@@H](C)N=c1nc[nH]n1C 910429767 630799881 /nfs/dbraw/zinc/79/98/81/630799881.db2.gz QSQQZHCMTLAIAN-NTSWFWBYSA-N -1 0 198.226 -0.242 20 0 ABADRM C[C@@H](CN(C)c1ncnn1C)C(=O)[O-] 910309652 630799905 /nfs/dbraw/zinc/79/99/05/630799905.db2.gz VZJOQRRQVPMNKU-LURJTMIESA-N -1 0 198.226 -0.028 20 0 ABADRM CN(CCC(=O)[O-])c1ncnn1C 910309037 630800333 /nfs/dbraw/zinc/80/03/33/630800333.db2.gz JDIZVLAXLBNVPF-UHFFFAOYSA-N -1 0 184.199 -0.274 20 0 ABADRM Cn1[nH]cnc1=NCC1(C(=O)[O-])CC1 910429599 630800394 /nfs/dbraw/zinc/80/03/94/630800394.db2.gz KNOMPWMUWWCBTE-UHFFFAOYSA-N -1 0 196.210 -0.486 20 0 ABADRM CC[C@H](CNc1ncnn1C)C(=O)[O-] 910474312 630800495 /nfs/dbraw/zinc/80/04/95/630800495.db2.gz JCCMLTPNIWXGOR-ZCFIWIBFSA-N -1 0 198.226 -0.240 20 0 ABADRM C[C@H](CN=c1nc[nH]n1C)C(=O)[O-] 910312534 630800573 /nfs/dbraw/zinc/80/05/73/630800573.db2.gz JXTNZXXKQKBLFL-RXMQYKEDSA-N -1 0 184.199 -0.630 20 0 ABADRM C[C@H](O)C(=O)N[C@@H]1CC=C(C(=O)[O-])C1 910202252 630800924 /nfs/dbraw/zinc/80/09/24/630800924.db2.gz RWXGCILVKAEAEE-CAHLUQPWSA-N -1 0 199.206 -0.343 20 0 ABADRM C[C@H](N=c1nc[nH]n1C)[C@H](C)C(=O)[O-] 910429770 630801307 /nfs/dbraw/zinc/80/13/07/630801307.db2.gz QSQQZHCMTLAIAN-WDSKDSINSA-N -1 0 198.226 -0.242 20 0 ABADRM Cn1ncnc1N1CCC[C@@H]1C(=O)[O-] 910395466 630801338 /nfs/dbraw/zinc/80/13/38/630801338.db2.gz JCZVXSTZTICEKJ-ZCFIWIBFSA-N -1 0 196.210 -0.132 20 0 ABADRM C[C@@](O)(CNc1cccnn1)C(=O)[O-] 910312967 630801383 /nfs/dbraw/zinc/80/13/83/630801383.db2.gz PSISKASUFNCPGA-MRVPVSSYSA-N -1 0 197.194 -0.276 20 0 ABADRM Cn1ncnc1N1CC[C@H](C(=O)[O-])C1 910406068 630801392 /nfs/dbraw/zinc/80/13/92/630801392.db2.gz KDAIEMIYFVJRAK-LURJTMIESA-N -1 0 196.210 -0.274 20 0 ABADRM CC[C@@H](CN=c1nc[nH]n1C)C(=O)[O-] 910474311 630801432 /nfs/dbraw/zinc/80/14/32/630801432.db2.gz JCCMLTPNIWXGOR-LURJTMIESA-N -1 0 198.226 -0.240 20 0 ABADRM C[C@H](Nc1ncnn1C)[C@@H](C)C(=O)[O-] 910429769 630801448 /nfs/dbraw/zinc/80/14/48/630801448.db2.gz QSQQZHCMTLAIAN-RITPCOANSA-N -1 0 198.226 -0.242 20 0 ABADRM C[C@@H](CC(=O)[O-])N=c1nc[nH]n1C 910434345 630801454 /nfs/dbraw/zinc/80/14/54/630801454.db2.gz LEMUYNFCCLPMHV-YFKPBYRVSA-N -1 0 184.199 -0.488 20 0 ABADRM C[C@H](C(=O)[O-])N(C)c1ncnn1C 910309978 630801463 /nfs/dbraw/zinc/80/14/63/630801463.db2.gz YKXSQOPGTNHDKV-RXMQYKEDSA-N -1 0 184.199 -0.276 20 0 ABADRM C[C@H](CN=c1nc[nH]n1C)CC(=O)[O-] 910313029 630801516 /nfs/dbraw/zinc/80/15/16/630801516.db2.gz BZMDZLXYESJREH-LURJTMIESA-N -1 0 198.226 -0.240 20 0 ABADRM O=C([O-])COCCNc1cccnn1 910458394 630801854 /nfs/dbraw/zinc/80/18/54/630801854.db2.gz DTIZELXLPTXXPF-UHFFFAOYSA-N -1 0 197.194 -0.010 20 0 ABADRM C[C@@H](CN=c1nc[nH]n1C)C(=O)[O-] 910312535 630801613 /nfs/dbraw/zinc/80/16/13/630801613.db2.gz JXTNZXXKQKBLFL-YFKPBYRVSA-N -1 0 184.199 -0.630 20 0 ABADRM C[C@@H](O)C(=O)N[C@@H]1CC=C(C(=O)[O-])C1 910200895 630801916 /nfs/dbraw/zinc/80/19/16/630801916.db2.gz RWXGCILVKAEAEE-IYSWYEEDSA-N -1 0 199.206 -0.343 20 0 ABADRM C[C@@H](CN=c1nc[nH]n1C)CC(=O)[O-] 910313030 630801926 /nfs/dbraw/zinc/80/19/26/630801926.db2.gz BZMDZLXYESJREH-ZCFIWIBFSA-N -1 0 198.226 -0.240 20 0 ABADRM C/C(=C/CN=c1nc[nH]n1C)C(=O)[O-] 910333141 630801991 /nfs/dbraw/zinc/80/19/91/630801991.db2.gz KTNSTNAPGAEYBG-UTCJRWHESA-N -1 0 196.210 -0.320 20 0 ABADRM Cn1ncnc1N1CCC[C@H]1C(=O)[O-] 910395463 630802095 /nfs/dbraw/zinc/80/20/95/630802095.db2.gz JCZVXSTZTICEKJ-LURJTMIESA-N -1 0 196.210 -0.132 20 0 ABADRM C[C@](O)(CNc1cccnn1)C(=O)[O-] 910312971 630802131 /nfs/dbraw/zinc/80/21/31/630802131.db2.gz PSISKASUFNCPGA-QMMMGPOBSA-N -1 0 197.194 -0.276 20 0 ABADRM C[C@H](CN(C)c1ncnn1C)C(=O)[O-] 910309653 630802191 /nfs/dbraw/zinc/80/21/91/630802191.db2.gz VZJOQRRQVPMNKU-ZCFIWIBFSA-N -1 0 198.226 -0.028 20 0 ABADRM CC(=O)N1CC([C@H](F)C(=O)[O-])C1 910137971 630802213 /nfs/dbraw/zinc/80/22/13/630802213.db2.gz YZHREJWARJRVNO-LURJTMIESA-N -1 0 175.159 -0.113 20 0 ABADRM Cn1ncnc1N1CC[C@@H](C(=O)[O-])C1 910406069 630802246 /nfs/dbraw/zinc/80/22/46/630802246.db2.gz KDAIEMIYFVJRAK-ZCFIWIBFSA-N -1 0 196.210 -0.274 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)c1ncnn1C 910309979 630802287 /nfs/dbraw/zinc/80/22/87/630802287.db2.gz YKXSQOPGTNHDKV-YFKPBYRVSA-N -1 0 184.199 -0.276 20 0 ABADRM Cn1[nH]cnc1=NCCCC(=O)[O-] 910397503 630802291 /nfs/dbraw/zinc/80/22/91/630802291.db2.gz PPKAAGQTBALBJY-UHFFFAOYSA-N -1 0 184.199 -0.486 20 0 ABADRM C[C@@H](Nc1ncnn1C)[C@@H](C)C(=O)[O-] 910429768 630802297 /nfs/dbraw/zinc/80/22/97/630802297.db2.gz QSQQZHCMTLAIAN-PHDIDXHHSA-N -1 0 198.226 -0.242 20 0 ABADRM C[C@H](CC(=O)[O-])N=c1nc[nH]n1C 910434344 630802300 /nfs/dbraw/zinc/80/23/00/630802300.db2.gz LEMUYNFCCLPMHV-RXMQYKEDSA-N -1 0 184.199 -0.488 20 0 ABADRM C[C@@H](O)C(=O)N[C@H]1CC=C(C(=O)[O-])C1 910200896 630802461 /nfs/dbraw/zinc/80/24/61/630802461.db2.gz RWXGCILVKAEAEE-VDTYLAMSSA-N -1 0 199.206 -0.343 20 0 ABADRM C/C(=C\CN=c1nc[nH]n1C)C(=O)[O-] 910333142 630802561 /nfs/dbraw/zinc/80/25/61/630802561.db2.gz KTNSTNAPGAEYBG-ZZXKWVIFSA-N -1 0 196.210 -0.320 20 0 ABADRM C[C@H](O)C(=O)N[C@H]1CC=C(C(=O)[O-])C1 910202253 630802573 /nfs/dbraw/zinc/80/25/73/630802573.db2.gz RWXGCILVKAEAEE-FSPLSTOPSA-N -1 0 199.206 -0.343 20 0 ABADRM Cc1[n-][nH]c(=O)c1SCCCO 917853150 630802574 /nfs/dbraw/zinc/80/25/74/630802574.db2.gz XPWIBUWRDFMYAU-ZCFIWIBFSA-N -1 0 188.252 -0.024 20 0 ABADRM Cn1[nH]cnc1=NCC(C)(C)C(=O)[O-] 910429537 630802687 /nfs/dbraw/zinc/80/26/87/630802687.db2.gz ITWNSSRPUPPNRE-UHFFFAOYSA-N -1 0 198.226 -0.240 20 0 ABADRM Cn1[nH]cnc1=N[C@H]1C[C@@H](C(=O)[O-])C1 910416562 630802799 /nfs/dbraw/zinc/80/27/99/630802799.db2.gz LBXFTOPIAKPPGC-OLQVQODUSA-N -1 0 196.210 -0.488 20 0 ABADRM Cc1[n-][nH]c(=O)c1SCCCO 917853149 630802899 /nfs/dbraw/zinc/80/28/99/630802899.db2.gz XPWIBUWRDFMYAU-LURJTMIESA-N -1 0 188.252 -0.024 20 0 ABADRM CC(=O)N1CC([C@@H](F)C(=O)[O-])C1 910137972 630802987 /nfs/dbraw/zinc/80/29/87/630802987.db2.gz YZHREJWARJRVNO-ZCFIWIBFSA-N -1 0 175.159 -0.113 20 0 ABADRM CC[C@@H](C(=O)[O-])C(=O)NC[C@H](C)O 911093544 630803342 /nfs/dbraw/zinc/80/33/42/630803342.db2.gz ZHSUXHWCJHZIGW-NTSWFWBYSA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)[C@@H](C(=O)[O-])C(=O)NCCO 911082352 630803538 /nfs/dbraw/zinc/80/35/38/630803538.db2.gz NZTGNSUTPZGZAD-ZCFIWIBFSA-N -1 0 189.211 -0.548 20 0 ABADRM O=C(C=C1CCC1)N[C@@H](CO)C(=O)[O-] 911259432 630803834 /nfs/dbraw/zinc/80/38/34/630803834.db2.gz PQSZLDOFQRTZPE-ZETCQYMHSA-N -1 0 199.206 -0.342 20 0 ABADRM CC[C@H](C(=O)[O-])C(=O)NCCO 911081706 630803999 /nfs/dbraw/zinc/80/39/99/630803999.db2.gz LLTCQHXBXJKZAB-YFKPBYRVSA-N -1 0 175.184 -0.794 20 0 ABADRM C/C=C(/C)C(=O)N[C@@H](CO)C(=O)[O-] 911255146 630804008 /nfs/dbraw/zinc/80/40/08/630804008.db2.gz KNUNENDSYCUBRY-LMXCLXGDSA-N -1 0 187.195 -0.486 20 0 ABADRM C[C@H](CC(=O)[O-])C(=O)N(C)CCO 911082928 630804022 /nfs/dbraw/zinc/80/40/22/630804022.db2.gz OYDUXTPYDPRJEM-ZCFIWIBFSA-N -1 0 189.211 -0.452 20 0 ABADRM C[C@H](O)CNC(=O)C(C)(C)C(=O)[O-] 911093476 630804067 /nfs/dbraw/zinc/80/40/67/630804067.db2.gz XYKZJXPUJCHTIF-YFKPBYRVSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@@H](CO)NC(=O)C1(C(=O)[O-])CC1 911341248 630804216 /nfs/dbraw/zinc/80/42/16/630804216.db2.gz KWINRRUOVGWZSO-YFKPBYRVSA-N -1 0 187.195 -0.652 20 0 ABADRM CC[C@H](C(=O)[O-])C(=O)NC[C@H](C)O 911093547 630804235 /nfs/dbraw/zinc/80/42/35/630804235.db2.gz ZHSUXHWCJHZIGW-WDSKDSINSA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)[C@H](C(=O)[O-])C(=O)NCCO 911082351 630804384 /nfs/dbraw/zinc/80/43/84/630804384.db2.gz NZTGNSUTPZGZAD-LURJTMIESA-N -1 0 189.211 -0.548 20 0 ABADRM C[C@H](CO)NC(=O)C(C)(C)C(=O)[O-] 911151078 630804391 /nfs/dbraw/zinc/80/43/91/630804391.db2.gz GMHUHYWBSQSEBK-RXMQYKEDSA-N -1 0 189.211 -0.406 20 0 ABADRM O=C([O-])[C@H]1C[C@H]1C(=O)N[C@H]1C[C@@H](O)C1 911439290 630804534 /nfs/dbraw/zinc/80/45/34/630804534.db2.gz VAWYFUJJLZFQDQ-UCROKIRRSA-N -1 0 199.206 -0.653 20 0 ABADRM CC[C@H](C(=O)[O-])C(=O)N(C)CCO 911083332 630804549 /nfs/dbraw/zinc/80/45/49/630804549.db2.gz TWULVAWIMVYRNK-LURJTMIESA-N -1 0 189.211 -0.452 20 0 ABADRM CC(C)(C(=O)[O-])C(=O)NCCO 911080951 630804614 /nfs/dbraw/zinc/80/46/14/630804614.db2.gz BXHUJEFCOMGGSF-UHFFFAOYSA-N -1 0 175.184 -0.794 20 0 ABADRM CC[C@H](C(=O)[O-])C(=O)N[C@H](C)CO 911150827 630804631 /nfs/dbraw/zinc/80/46/31/630804631.db2.gz AZYSSMFCIAELSE-RITPCOANSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@H](C(=O)[O-])C(=O)N[C@@H](C)CO 911340629 630804666 /nfs/dbraw/zinc/80/46/66/630804666.db2.gz AZYSSMFCIAELSE-WDSKDSINSA-N -1 0 189.211 -0.406 20 0 ABADRM O=C([O-])c1coc(C(=O)NCCO)c1 911081015 630804752 /nfs/dbraw/zinc/80/47/52/630804752.db2.gz FEAMEPDHCVZATK-UHFFFAOYSA-N -1 0 199.162 -0.300 20 0 ABADRM C/C=C(\C)C(=O)N[C@@H](CO)C(=O)[O-] 911255147 630804783 /nfs/dbraw/zinc/80/47/83/630804783.db2.gz KNUNENDSYCUBRY-QVQDZQDPSA-N -1 0 187.195 -0.486 20 0 ABADRM O=C([O-])C1(C(=O)NCCO)CCC1 911082694 630804801 /nfs/dbraw/zinc/80/48/01/630804801.db2.gz RNKAKIJYLSTANE-UHFFFAOYSA-N -1 0 187.195 -0.650 20 0 ABADRM CC[C@@H](C(=O)[O-])C(=O)NCCCO 911086470 630804935 /nfs/dbraw/zinc/80/49/35/630804935.db2.gz TUCMSVGZDWIOEC-ZCFIWIBFSA-N -1 0 189.211 -0.404 20 0 ABADRM C/C=C/C(=O)N(C)Cc1nc(=O)o[n-]1 911447512 630804985 /nfs/dbraw/zinc/80/49/85/630804985.db2.gz MWLFIUGDKHMEPH-ONEGZZNKSA-N -1 0 197.194 -0.103 20 0 ABADRM CC(C)(C(=O)[O-])C(=O)NCCCO 911085604 630804996 /nfs/dbraw/zinc/80/49/96/630804996.db2.gz IHIZNRWMLROSJF-UHFFFAOYSA-N -1 0 189.211 -0.404 20 0 ABADRM CC(C)(CNC(=O)CO)CC(=O)[O-] 910828555 630805014 /nfs/dbraw/zinc/80/50/14/630805014.db2.gz CKJIQQRGAYCDCI-UHFFFAOYSA-N -1 0 189.211 -0.404 20 0 ABADRM O=C([O-])C12CC(C(=O)NCCO)(C1)C2 911082991 630805049 /nfs/dbraw/zinc/80/50/49/630805049.db2.gz VXYMFFZMHDVMMD-UHFFFAOYSA-N -1 0 199.206 -0.650 20 0 ABADRM O=C([O-])[C@H]1C[C@@H]1C(=O)N[C@H]1C[C@@H](O)C1 911439292 630805088 /nfs/dbraw/zinc/80/50/88/630805088.db2.gz VAWYFUJJLZFQDQ-VZFHVOOUSA-N -1 0 199.206 -0.653 20 0 ABADRM C[C@@H](CO)NC(=O)C(C)(C)C(=O)[O-] 911340888 630805109 /nfs/dbraw/zinc/80/51/09/630805109.db2.gz GMHUHYWBSQSEBK-YFKPBYRVSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@H](C(=O)[O-])C(=O)NCCCO 911086469 630805135 /nfs/dbraw/zinc/80/51/35/630805135.db2.gz TUCMSVGZDWIOEC-LURJTMIESA-N -1 0 189.211 -0.404 20 0 ABADRM C[C@H](O)C(=O)N1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 910798006 630805256 /nfs/dbraw/zinc/80/52/56/630805256.db2.gz KHWYETXQRWAFKI-VWDOSNQTSA-N -1 0 199.206 -0.844 20 0 ABADRM C[C@H](CO)NC(=O)C1(C(=O)[O-])CC1 911151440 630805313 /nfs/dbraw/zinc/80/53/13/630805313.db2.gz KWINRRUOVGWZSO-RXMQYKEDSA-N -1 0 187.195 -0.652 20 0 ABADRM C[C@@H](O)CNC(=O)C(C)(C)C(=O)[O-] 911093469 630805322 /nfs/dbraw/zinc/80/53/22/630805322.db2.gz XYKZJXPUJCHTIF-RXMQYKEDSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@@H](C(=O)[O-])C(=O)NC[C@@H](C)O 911093545 630805435 /nfs/dbraw/zinc/80/54/35/630805435.db2.gz ZHSUXHWCJHZIGW-PHDIDXHHSA-N -1 0 189.211 -0.406 20 0 ABADRM O=C(/C=C\C1CC1)N[C@@H](CO)C(=O)[O-] 911254895 630805561 /nfs/dbraw/zinc/80/55/61/630805561.db2.gz HHIZDSKONXXHIG-AVALRIAPSA-N -1 0 199.206 -0.486 20 0 ABADRM CC[C@@H](C(=O)[O-])C(=O)N[C@H](C)CO 911150826 630805651 /nfs/dbraw/zinc/80/56/51/630805651.db2.gz AZYSSMFCIAELSE-PHDIDXHHSA-N -1 0 189.211 -0.406 20 0 ABADRM O=C([O-])C1(C(=O)N[C@H]2C[C@@H](O)C2)CC1 911439118 630805687 /nfs/dbraw/zinc/80/56/87/630805687.db2.gz UNTOGUGARZGNQD-OLQVQODUSA-N -1 0 199.206 -0.509 20 0 ABADRM CC[C@@H](C(=O)[O-])C(=O)N[C@@H](C)CO 911340628 630805702 /nfs/dbraw/zinc/80/57/02/630805702.db2.gz AZYSSMFCIAELSE-NTSWFWBYSA-N -1 0 189.211 -0.406 20 0 ABADRM O=C(N[C@@H](CO)C(=O)[O-])C1=CCCC1 911257391 630805721 /nfs/dbraw/zinc/80/57/21/630805721.db2.gz SLJMQBXJHDMEFW-ZETCQYMHSA-N -1 0 199.206 -0.342 20 0 ABADRM O=C(N[C@H]1C[C@@H](O)C1)[C@H]1C[C@H]1C(=O)[O-] 911439288 630805725 /nfs/dbraw/zinc/80/57/25/630805725.db2.gz VAWYFUJJLZFQDQ-BNHYGAARSA-N -1 0 199.206 -0.653 20 0 ABADRM C/C=C\C(=O)N(C)Cc1nc(=O)o[n-]1 911447511 630805766 /nfs/dbraw/zinc/80/57/66/630805766.db2.gz MWLFIUGDKHMEPH-ARJAWSKDSA-N -1 0 197.194 -0.103 20 0 ABADRM CC[C@@H](C(=O)[O-])C(=O)N(C)CCO 911083333 630805779 /nfs/dbraw/zinc/80/57/79/630805779.db2.gz TWULVAWIMVYRNK-ZCFIWIBFSA-N -1 0 189.211 -0.452 20 0 ABADRM CC[C@@H](C(=O)[O-])C(=O)NCCO 911081703 630805817 /nfs/dbraw/zinc/80/58/17/630805817.db2.gz LLTCQHXBXJKZAB-RXMQYKEDSA-N -1 0 175.184 -0.794 20 0 ABADRM C[C@@H](O)C(=O)N1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 910798005 630805831 /nfs/dbraw/zinc/80/58/31/630805831.db2.gz KHWYETXQRWAFKI-JWXFUTCRSA-N -1 0 199.206 -0.844 20 0 ABADRM CC[C@H](C(=O)[O-])C(=O)NC[C@@H](C)O 911093546 630805875 /nfs/dbraw/zinc/80/58/75/630805875.db2.gz ZHSUXHWCJHZIGW-RITPCOANSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@@H](CC(=O)[O-])C(=O)N(C)CCO 911082927 630805899 /nfs/dbraw/zinc/80/58/99/630805899.db2.gz OYDUXTPYDPRJEM-LURJTMIESA-N -1 0 189.211 -0.452 20 0 ABADRM O=C(/C=C/C1CC1)N[C@@H](CO)C(=O)[O-] 911254896 630805910 /nfs/dbraw/zinc/80/59/10/630805910.db2.gz HHIZDSKONXXHIG-SDLBARTOSA-N -1 0 199.206 -0.486 20 0 ABADRM O=C([O-])[C@H]1C[C@H]1C(=O)N[C@@H]1CC[C@H]1O 911770956 630809292 /nfs/dbraw/zinc/80/92/92/630809292.db2.gz BTEHARUSTSTKJY-XZBKPIIZSA-N -1 0 199.206 -0.653 20 0 ABADRM CCCN(C(=O)CO)[C@H](C)C(=O)[O-] 911720507 630809396 /nfs/dbraw/zinc/80/93/96/630809396.db2.gz VVVAMDWOHIDFEI-ZCFIWIBFSA-N -1 0 189.211 -0.310 20 0 ABADRM CO[N-]C(=O)CNC(=O)C(C)C 923845593 630809804 /nfs/dbraw/zinc/80/98/04/630809804.db2.gz YYHZAZMEKSTFDQ-UHFFFAOYSA-N -1 0 174.200 -0.564 20 0 ABADRM CCCN(C(=O)CO)[C@@H](C)C(=O)[O-] 911720506 630810120 /nfs/dbraw/zinc/81/01/20/630810120.db2.gz VVVAMDWOHIDFEI-LURJTMIESA-N -1 0 189.211 -0.310 20 0 ABADRM O=C([O-])C1(C(=O)N[C@@H]2CC[C@H]2O)CC1 911771455 630810541 /nfs/dbraw/zinc/81/05/41/630810541.db2.gz IJUDPIZBGIRRGJ-PHDIDXHHSA-N -1 0 199.206 -0.509 20 0 ABADRM O=C(N[C@@H]1CC[C@H]1O)[C@H]1C[C@H]1C(=O)[O-] 911770954 630810568 /nfs/dbraw/zinc/81/05/68/630810568.db2.gz BTEHARUSTSTKJY-BDVNFPICSA-N -1 0 199.206 -0.653 20 0 ABADRM O=C([O-])C1(C(=O)N2CCCCN2)CC1 911807453 630811268 /nfs/dbraw/zinc/81/12/68/630811268.db2.gz LIDVXNNGXYFAGG-UHFFFAOYSA-N -1 0 198.222 -0.022 20 0 ABADRM C[C@@H](CC(=O)[O-])C(=O)NOCCO 911806350 630813374 /nfs/dbraw/zinc/81/33/74/630813374.db2.gz TYQGIUJQLBOZBT-YFKPBYRVSA-N -1 0 191.183 -0.863 20 0 ABADRM C[C@H](CC(=O)[O-])C(=O)NOCCO 911806349 630813538 /nfs/dbraw/zinc/81/35/38/630813538.db2.gz TYQGIUJQLBOZBT-RXMQYKEDSA-N -1 0 191.183 -0.863 20 0 ABADRM O=C([O-])CCCC(=O)NOCCO 911805357 630813586 /nfs/dbraw/zinc/81/35/86/630813586.db2.gz NMGAMNZTKDNWBP-UHFFFAOYSA-N -1 0 191.183 -0.719 20 0 ABADRM Cc1cccc(CO[N-]C(=O)CO)n1 912631494 630821977 /nfs/dbraw/zinc/82/19/77/630821977.db2.gz RNCZKNCWNFFZCK-UHFFFAOYSA-N -1 0 196.206 -0.070 20 0 ABADRM COC/C=C\C(=O)N(C)c1nnn[n-]1 912617076 630822880 /nfs/dbraw/zinc/82/28/80/630822880.db2.gz DAJKWHSLVLZOES-ARJAWSKDSA-N -1 0 197.198 -0.635 20 0 ABADRM CCC[C@@H](NC(=O)CO)C(=O)[O-] 238244660 630831612 /nfs/dbraw/zinc/83/16/12/630831612.db2.gz DMPCWWCOMQTWIR-RXMQYKEDSA-N -1 0 175.184 -0.652 20 0 ABADRM O=C(CO)[N-]O[C@H]1CCCCO1 238686613 630832733 /nfs/dbraw/zinc/83/27/33/630832733.db2.gz VTFDVRVUSRCYQX-ZETCQYMHSA-N -1 0 175.184 -0.447 20 0 ABADRM O=C(CO)[N-]O[C@@H]1CCCCO1 238686601 630833484 /nfs/dbraw/zinc/83/34/84/630833484.db2.gz VTFDVRVUSRCYQX-SSDOTTSWSA-N -1 0 175.184 -0.447 20 0 ABADRM CC(C)[C@@H](O)C(=O)N(C)CC(=O)[O-] 238792430 630834025 /nfs/dbraw/zinc/83/40/25/630834025.db2.gz XNPYCQKRFTUQJY-SSDOTTSWSA-N -1 0 189.211 -0.454 20 0 ABADRM C[C@@H](Nc1nnnn1C)[C@@H](C)C(=O)[O-] 164908540 630837622 /nfs/dbraw/zinc/83/76/22/630837622.db2.gz NSNHBZIXXYGUTI-RFZPGFLSSA-N -1 0 199.214 -0.269 20 0 ABADRM C[C@H](C(=O)[O-])[C@@H](C)Nc1nnnn1C 164908430 630837656 /nfs/dbraw/zinc/83/76/56/630837656.db2.gz NSNHBZIXXYGUTI-CRCLSJGQSA-N -1 0 199.214 -0.269 20 0 ABADRM Cc1c[nH]nc1C(=O)N(C)CC(=O)[O-] 82243195 630838209 /nfs/dbraw/zinc/83/82/09/630838209.db2.gz LZXZKNLZUSGPBK-UHFFFAOYSA-N -1 0 197.194 -0.125 20 0 ABADRM C[C@H](Nc1nnnn1C)[C@@H](C)C(=O)[O-] 164908766 630838382 /nfs/dbraw/zinc/83/83/82/630838382.db2.gz NSNHBZIXXYGUTI-UHNVWZDZSA-N -1 0 199.214 -0.269 20 0 ABADRM C[C@H](Nc1nnnn1C)[C@H](C)C(=O)[O-] 164908640 630838532 /nfs/dbraw/zinc/83/85/32/630838532.db2.gz NSNHBZIXXYGUTI-WHFBIAKZSA-N -1 0 199.214 -0.269 20 0 ABADRM Cc1c[nH]nc1C(=O)NCCC(=O)[O-] 82243222 630839953 /nfs/dbraw/zinc/83/99/53/630839953.db2.gz IVQJVJSLLQBMMB-UHFFFAOYSA-N -1 0 197.194 -0.077 20 0 ABADRM C[C@H](C(=O)[O-])c1cn[nH]n1 82838240 630845096 /nfs/dbraw/zinc/84/50/96/630845096.db2.gz HQZXWGJQZSXBFQ-VKHMYHEASA-N -1 0 141.130 -0.007 20 0 ABADRM CC(=O)c1cc(=O)n(C)[n-]1 197525989 630858386 /nfs/dbraw/zinc/85/83/86/630858386.db2.gz WFEGCEAFEZIEEZ-UHFFFAOYSA-N -1 0 140.142 -0.207 20 0 ABADRM CCCOC(=O)NCC(=O)[N-]OC 921688499 630860076 /nfs/dbraw/zinc/86/00/76/630860076.db2.gz WDZZQUBPCDTEHL-UHFFFAOYSA-N -1 0 190.199 -0.200 20 0 ABADRM CO[N-]C(=O)CNC(=O)OCCF 921687398 630861118 /nfs/dbraw/zinc/86/11/18/630861118.db2.gz DYHRTPNITOEGRL-UHFFFAOYSA-N -1 0 194.162 -0.640 20 0 ABADRM CCN(C)C(=O)NCC(=O)[N-]OC 921687215 630861252 /nfs/dbraw/zinc/86/12/52/630861252.db2.gz CEDJOEUXELXHNA-UHFFFAOYSA-N -1 0 189.215 -0.675 20 0 ABADRM CC(=O)NC[C@@](C)(CO)CC(=O)[O-] 170314138 630865665 /nfs/dbraw/zinc/86/56/65/630865665.db2.gz UHIHNMYMRORNER-QMMMGPOBSA-N -1 0 189.211 -0.404 20 0 ABADRM COC(=O)N[C@@H](CC(C)=O)C(=O)[O-] 170311254 630865696 /nfs/dbraw/zinc/86/56/96/630865696.db2.gz IYYHYWHRSQLZQA-YFKPBYRVSA-N -1 0 189.167 -0.225 20 0 ABADRM CC(=O)NC[C@](C)(CO)CC(=O)[O-] 170314139 630865719 /nfs/dbraw/zinc/86/57/19/630865719.db2.gz UHIHNMYMRORNER-MRVPVSSYSA-N -1 0 189.211 -0.404 20 0 ABADRM O=C([O-])c1cc(NCCO)ncn1 199888616 630870916 /nfs/dbraw/zinc/87/09/16/630870916.db2.gz FSBQILMXMPRBBY-UHFFFAOYSA-N -1 0 183.167 -0.421 20 0 ABADRM C[C@H](CC(=O)[O-])CC(=O)NCCO 61835397 630872252 /nfs/dbraw/zinc/87/22/52/630872252.db2.gz MPDRVSHDKCZRMP-LURJTMIESA-N -1 0 189.211 -0.404 20 0 ABADRM C[C@@H](CC(=O)[O-])CC(=O)NCCO 61835398 630874950 /nfs/dbraw/zinc/87/49/50/630874950.db2.gz MPDRVSHDKCZRMP-ZCFIWIBFSA-N -1 0 189.211 -0.404 20 0 ABADRM CO[N-]C(=O)CNCc1cc(C)on1 922828623 630876941 /nfs/dbraw/zinc/87/69/41/630876941.db2.gz YRAIPEUTFBNMBA-UHFFFAOYSA-N -1 0 199.210 -0.250 20 0 ABADRM COCCO[N-]C(=O)[C@@H]1CCCO1 62577847 630879643 /nfs/dbraw/zinc/87/96/43/630879643.db2.gz ROLXVCXVHDDBCW-ZETCQYMHSA-N -1 0 189.211 -0.140 20 0 ABADRM COCCO[N-]C(=O)[C@H]1CCCO1 62577848 630881683 /nfs/dbraw/zinc/88/16/83/630881683.db2.gz ROLXVCXVHDDBCW-SSDOTTSWSA-N -1 0 189.211 -0.140 20 0 ABADRM CC(C)O[N-]C(=O)Cn1cnnn1 700625011 630883772 /nfs/dbraw/zinc/88/37/72/630883772.db2.gz PAVKPWJXXHYFSY-UHFFFAOYSA-N -1 0 185.187 -0.871 20 0 ABADRM CN(CCCC(=O)[O-])c1nnnn1C 62938588 630883932 /nfs/dbraw/zinc/88/39/32/630883932.db2.gz ZVOXOTFGOBTJAA-UHFFFAOYSA-N -1 0 199.214 -0.489 20 0 ABADRM COCC(=O)N[C@@H]1CC[C@@H]1C(=O)[O-] 923131517 630890471 /nfs/dbraw/zinc/89/04/71/630890471.db2.gz YMZGPIXZVICOKX-NTSWFWBYSA-N -1 0 187.195 -0.388 20 0 ABADRM CO[N-]C(=O)C1(C(=O)NC2CC2)CC1 749401448 630907074 /nfs/dbraw/zinc/90/70/74/630907074.db2.gz KAXXUUSBWXRFAI-UHFFFAOYSA-N -1 0 198.222 -0.277 20 0 ABADRM O=C(Nn1c(=O)[n-][nH]c1=O)C1CC1 816732273 630938856 /nfs/dbraw/zinc/93/88/56/630938856.db2.gz ZXFNYPACURCKBM-UHFFFAOYSA-N -1 0 184.155 -0.831 20 0 ABADRM CC1(C(=O)Nn2c(=O)[n-][nH]c2=O)CC1 816731921 630939141 /nfs/dbraw/zinc/93/91/41/630939141.db2.gz LIDQPRBNTMQFCX-UHFFFAOYSA-N -1 0 198.182 -0.441 20 0 ABADRM O=C(CC1CC1)Nn1c(=O)[n-][nH]c1=O 816730677 630939368 /nfs/dbraw/zinc/93/93/68/630939368.db2.gz KEUPGCIAIGDKGK-UHFFFAOYSA-N -1 0 198.182 -0.441 20 0 ABADRM CC(C)C(=O)Nn1c(=O)[n-][nH]c1=O 816733206 630939437 /nfs/dbraw/zinc/93/94/37/630939437.db2.gz NEPAPFYKCHRYJN-UHFFFAOYSA-N -1 0 186.171 -0.585 20 0 ABADRM CS(=O)(=O)[N-]C(=O)CCCF 850734285 630975893 /nfs/dbraw/zinc/97/58/93/630975893.db2.gz LVNINNGAGKRHAD-UHFFFAOYSA-N -1 0 183.204 -0.188 20 0 ABADRM CC(=O)[N-]S(=O)(=O)CC(F)F 851358025 630977661 /nfs/dbraw/zinc/97/76/61/630977661.db2.gz HDVCJXVEXLVLQP-UHFFFAOYSA-N -1 0 187.167 -0.283 20 0 ABADRM O=C1C[C@H](C(=O)[N-]OCCC2CC2)N1 854640841 630990177 /nfs/dbraw/zinc/99/01/77/630990177.db2.gz WOMHCPYENAUBLU-SSDOTTSWSA-N -1 0 198.222 -0.277 20 0 ABADRM O=C([N-]OCC1CC1)[C@@H]1CCNC1=O 854639082 630990217 /nfs/dbraw/zinc/99/02/17/630990217.db2.gz LULQPLYROQGHEH-SSDOTTSWSA-N -1 0 198.222 -0.420 20 0 ABADRM O=C1C[C@H](C(=O)[N-]OCC2CC2)N1 854640307 630990317 /nfs/dbraw/zinc/99/03/17/630990317.db2.gz OJQNFHKZECUAPE-ZCFIWIBFSA-N -1 0 184.195 -0.667 20 0 ABADRM CC=C(C)C(=O)Nn1c(=O)[n-][nH]c1=O 854614044 630990372 /nfs/dbraw/zinc/99/03/72/630990372.db2.gz WCSILZWTCFFANL-ARJAWSKDSA-N -1 0 198.182 -0.274 20 0 ABADRM O=C([N-]OCC1CC1)[C@H]1CCNC1=O 854639086 630990383 /nfs/dbraw/zinc/99/03/83/630990383.db2.gz LULQPLYROQGHEH-ZETCQYMHSA-N -1 0 198.222 -0.420 20 0 ABADRM O=C1C[C@@H](C(=O)[N-]OCCC2CC2)N1 854640842 630990448 /nfs/dbraw/zinc/99/04/48/630990448.db2.gz WOMHCPYENAUBLU-ZETCQYMHSA-N -1 0 198.222 -0.277 20 0 ABADRM O=C1C[C@@H](C(=O)[N-]OCC2CC2)N1 854640306 630990991 /nfs/dbraw/zinc/99/09/91/630990991.db2.gz OJQNFHKZECUAPE-LURJTMIESA-N -1 0 184.195 -0.667 20 0 ABADRM CC=C(C)C(=O)Nn1c(=O)[n-][nH]c1=O 854614045 630991062 /nfs/dbraw/zinc/99/10/62/630991062.db2.gz WCSILZWTCFFANL-ONEGZZNKSA-N -1 0 198.182 -0.274 20 0 ABADRM CC(C)[C@@H](O)C(=O)NCCC(=O)[O-] 33966221 631034956 /nfs/dbraw/zinc/03/49/56/631034956.db2.gz DARDVQMPKFOPRT-SSDOTTSWSA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)[C@H](O)C(=O)NCCC(=O)[O-] 33966220 631035802 /nfs/dbraw/zinc/03/58/02/631035802.db2.gz DARDVQMPKFOPRT-ZETCQYMHSA-N -1 0 189.211 -0.406 20 0 ABADRM O=C([O-])CNC(=O)O[C@H]1CCOC1 926452384 631061901 /nfs/dbraw/zinc/06/19/01/631061901.db2.gz VRLKQFGWWVSOCO-YFKPBYRVSA-N -1 0 189.167 -0.414 20 0 ABADRM O=C([O-])CNC(=O)O[C@@H]1CCOC1 926452383 631062017 /nfs/dbraw/zinc/06/20/17/631062017.db2.gz VRLKQFGWWVSOCO-RXMQYKEDSA-N -1 0 189.167 -0.414 20 0 ABADRM CO[N-]C(=O)CNC(=O)N1CC=CC1 927216533 631070681 /nfs/dbraw/zinc/07/06/81/631070681.db2.gz QMKFOEASGWTCRB-UHFFFAOYSA-N -1 0 199.210 -0.755 20 0 ABADRM CO[N-]C(=O)CNC(=O)N1CCC1 927208344 631070883 /nfs/dbraw/zinc/07/08/83/631070883.db2.gz YLIXWRRRHUJUQS-UHFFFAOYSA-N -1 0 187.199 -0.921 20 0 ABADRM CCC[C@H](O)C(=O)[N-]OC 929854287 631103263 /nfs/dbraw/zinc/10/32/63/631103263.db2.gz WZQQOCVSSGYXSC-YFKPBYRVSA-N -1 0 147.174 -0.175 20 0 ABADRM CC[C@](C)(O)C(=O)[N-]OCCOC 934171723 631144470 /nfs/dbraw/zinc/14/44/70/631144470.db2.gz FFACLGABOILKNB-QMMMGPOBSA-N -1 0 191.227 -0.158 20 0 ABADRM CC[C@@](C)(O)C(=O)[N-]OCCOC 934171722 631145174 /nfs/dbraw/zinc/14/51/74/631145174.db2.gz FFACLGABOILKNB-MRVPVSSYSA-N -1 0 191.227 -0.158 20 0 ABADRM CC[C@](C)(O)C(=O)[N-]OCCO 935455332 631150585 /nfs/dbraw/zinc/15/05/85/631150585.db2.gz FZXZDIIXNPERKA-ZETCQYMHSA-N -1 0 177.200 -0.813 20 0 ABADRM CC[C@@](C)(O)C(=O)[N-]OCCO 935455319 631150702 /nfs/dbraw/zinc/15/07/02/631150702.db2.gz FZXZDIIXNPERKA-SSDOTTSWSA-N -1 0 177.200 -0.813 20 0 ABADRM C[C@@H](O)CN1CCOC[C@H]1C(=O)[O-] 251147005 631162938 /nfs/dbraw/zinc/16/29/38/631162938.db2.gz XRCHQBZTFPKNKW-RQJHMYQMSA-N -1 0 189.211 -0.847 20 0 ABADRM C[C@H](O)CN1CCOC[C@H]1C(=O)[O-] 251147002 631163048 /nfs/dbraw/zinc/16/30/48/631163048.db2.gz XRCHQBZTFPKNKW-BQBZGAKWSA-N -1 0 189.211 -0.847 20 0 ABADRM CN(C(=O)c1cc(=O)[nH][n-]1)C1CC1 306213615 631168925 /nfs/dbraw/zinc/16/89/25/631168925.db2.gz UZDJEFHOHXMOIM-UHFFFAOYSA-N -1 0 181.195 -0.517 20 0 ABADRM CCN1CCOC[C@H]1C(=O)[N-]OC 306513216 631171622 /nfs/dbraw/zinc/17/16/22/631171622.db2.gz SBQJBXVRPXWSKW-ZETCQYMHSA-N -1 0 188.227 -0.615 20 0 ABADRM O=C([O-])[C@@H]1C[C@H](F)CN1C(=O)CO 116343823 631172111 /nfs/dbraw/zinc/17/21/11/631172111.db2.gz HQUKJICJMULMMI-WHFBIAKZSA-N -1 0 191.158 -0.998 20 0 ABADRM C[C@H]1Cn2nc(C(=O)[O-])cc2C(=O)N1 306581767 524998392 /nfs/dbraw/zinc/99/83/92/524998392.db2.gz PVFMQTPYIIUUBF-BYPYZUCNSA-N -1 0 195.178 -0.287 20 0 ABADRM CC(C)CN(CC(N)=O)CC(=O)[O-] 44415458 1224169506 /nfs/dbraw/zinc/16/95/06/1224169506.db2.gz KOCYGNHMVDSCOV-UHFFFAOYSA-N -1 0 188.227 -0.486 20 0 ABADRM C[N@H+](CCC(=O)[O-])CC(=O)[O-] 62454068 1224171824 /nfs/dbraw/zinc/17/18/24/1224171824.db2.gz ZOHAPDDPDSPUTE-UHFFFAOYSA-N -1 0 161.157 -0.523 20 0 ABADRM C[C@@H]1Cn2nc(C(=O)[O-])cc2C(=O)N1 306581768 525542490 /nfs/dbraw/zinc/54/24/90/525542490.db2.gz PVFMQTPYIIUUBF-SCSAIBSYSA-N -1 0 195.178 -0.287 20 0 ABADRM CS(=O)(=O)[N-]C(=O)C1CC1 166110207 1224196770 /nfs/dbraw/zinc/19/67/70/1224196770.db2.gz MYFYYMWMWSGKDE-UHFFFAOYSA-N -1 0 163.198 -0.528 20 0 ABADRM CC(=O)OCc1nn(C)c(=O)[n-]1 306269621 1224249087 /nfs/dbraw/zinc/24/90/87/1224249087.db2.gz SQIJOPKIRAOROC-UHFFFAOYSA-N -1 0 171.156 -0.829 20 0 ABADRM CCN(C)C(=O)c1nc(=O)[nH][n-]1 306305097 1224252803 /nfs/dbraw/zinc/25/28/03/1224252803.db2.gz DKZXPHCLYKJCOU-UHFFFAOYSA-N -1 0 170.172 -0.810 20 0 ABADRM Cc1nc([N-]S(C)(=O)=O)nn1C 306446017 1224260683 /nfs/dbraw/zinc/26/06/83/1224260683.db2.gz UHQWGLKKZHYDBI-UHFFFAOYSA-N -1 0 190.228 -0.505 20 0 ABADRM CO[N-]C(=O)C1(S(C)(=O)=O)CC1 306496531 1224262694 /nfs/dbraw/zinc/26/26/94/1224262694.db2.gz DTJJNXZHZZQZRF-UHFFFAOYSA-N -1 0 193.224 -0.759 20 0 ABADRM C/C=C/C(=O)NCc1n[nH]c(=O)[n-]1 306517007 1224264283 /nfs/dbraw/zinc/26/42/83/1224264283.db2.gz ZTOCHPIDGCXUML-NSCUHMNNSA-N -1 0 182.183 -0.710 20 0 ABADRM CON(C)Cc1nn(C)c(=O)[n-]1 306587518 1224267160 /nfs/dbraw/zinc/26/71/60/1224267160.db2.gz MMTPSFOSAUBUBD-UHFFFAOYSA-N -1 0 172.188 -0.898 20 0 ABADRM CC(=O)[N-]S(=O)(=O)C(F)F 307452631 1224283877 /nfs/dbraw/zinc/28/38/77/1224283877.db2.gz TYRAKFJMVAWNFI-UHFFFAOYSA-N -1 0 173.140 -0.325 20 0 ABADRM CO[N-]C(=O)CO[C@H]1CCOC1 307977527 1224293115 /nfs/dbraw/zinc/29/31/15/1224293115.db2.gz MLNGMBCACCZTQP-LURJTMIESA-N -1 0 175.184 -0.531 20 0 ABADRM CO[N-]C(=O)CO[C@@H]1CCOC1 307977528 1224293927 /nfs/dbraw/zinc/29/39/27/1224293927.db2.gz MLNGMBCACCZTQP-ZCFIWIBFSA-N -1 0 175.184 -0.531 20 0 ABADRM CCCO[N-]C(=O)c1ccc(=O)[nH]n1 314539729 1224301735 /nfs/dbraw/zinc/30/17/35/1224301735.db2.gz NMNBGJZNVHPPQS-UHFFFAOYSA-N -1 0 197.194 -0.159 20 0 ABADRM CO[N-]C(=O)C(=O)NCC1CC1 379328784 1224308395 /nfs/dbraw/zinc/30/83/95/1224308395.db2.gz RDYZWSFIDAUBDM-UHFFFAOYSA-N -1 0 172.184 -0.810 20 0 ABADRM O=C([N-]OCCO)[C@]1(F)CCOC1 379372872 1224309273 /nfs/dbraw/zinc/30/92/73/1224309273.db2.gz KASQCEQFVBAZEY-ZETCQYMHSA-N -1 0 193.174 -0.845 20 0 ABADRM O=C([N-]OCCO)[C@@]1(F)CCOC1 379372871 1224309546 /nfs/dbraw/zinc/30/95/46/1224309546.db2.gz KASQCEQFVBAZEY-SSDOTTSWSA-N -1 0 193.174 -0.845 20 0 ABADRM C/C=C\C(=O)NCc1nc(=O)o[n-]1 379398300 1224313482 /nfs/dbraw/zinc/31/34/82/1224313482.db2.gz FMVWTNOWVJFOGV-IHWYPQMZSA-N -1 0 183.167 -0.445 20 0 ABADRM CCCC(=O)NCc1n[n-]c(=N)o1 388940297 1224330077 /nfs/dbraw/zinc/33/00/77/1224330077.db2.gz XEIXQIDGAODZLU-UHFFFAOYSA-N -1 0 184.199 -0.102 20 0 ABADRM CO[N-]C(=O)[C@@H]1CCCS1(=O)=O 606266321 1224348656 /nfs/dbraw/zinc/34/86/56/1224348656.db2.gz PNOQOQJDKOZWJR-YFKPBYRVSA-N -1 0 193.224 -0.759 20 0 ABADRM CO[N-]C(=O)[C@H]1CCCS1(=O)=O 606266312 1224349042 /nfs/dbraw/zinc/34/90/42/1224349042.db2.gz PNOQOQJDKOZWJR-RXMQYKEDSA-N -1 0 193.224 -0.759 20 0 ABADRM C[C@@H](CO)NC(=O)c1cc(=O)n(C)[n-]1 1328296339 1224438688 /nfs/dbraw/zinc/43/86/88/1224438688.db2.gz CMQROVFNUSIYQH-YFKPBYRVSA-N -1 0 199.210 -0.764 20 0 ABADRM CCCO[N-]C(=O)[C@H]1CC(=O)N1 1329338910 1224446014 /nfs/dbraw/zinc/44/60/14/1224446014.db2.gz KYHWKXLYQUGYAE-RXMQYKEDSA-N -1 0 172.184 -0.667 20 0 ABADRM CCCO[N-]C(=O)[C@@H]1CC(=O)N1 1329338911 1224446219 /nfs/dbraw/zinc/44/62/19/1224446219.db2.gz KYHWKXLYQUGYAE-YFKPBYRVSA-N -1 0 172.184 -0.667 20 0 ABADRM O=C(CCCF)NCc1nnn[n-]1 1329346408 1224447464 /nfs/dbraw/zinc/44/74/64/1224447464.db2.gz VLIDEMOQOBPTRC-UHFFFAOYSA-N -1 0 187.178 -0.434 20 0 ABADRM Cn1[n-]c(C(=O)N2CCC2)cc1=O 1330780267 1224448794 /nfs/dbraw/zinc/44/87/94/1224448794.db2.gz QXSFTTKTZAFOBR-UHFFFAOYSA-N -1 0 181.195 -0.028 20 0 ABADRM NC(=O)C(=O)[N-]O[C@@H]1CCCCO1 1330843746 1224449198 /nfs/dbraw/zinc/44/91/98/1224449198.db2.gz RZADNZYICHEHMT-RXMQYKEDSA-N -1 0 188.183 -0.954 20 0 ABADRM NC(=O)C(=O)[N-]O[C@H]1CCCCO1 1330843748 1224449348 /nfs/dbraw/zinc/44/93/48/1224449348.db2.gz RZADNZYICHEHMT-YFKPBYRVSA-N -1 0 188.183 -0.954 20 0 ABADRM CN(C(=O)[C@H]1CCOC1)c1nnn[n-]1 1331922451 1224452519 /nfs/dbraw/zinc/45/25/19/1224452519.db2.gz SVTWTRHIJUQYJO-YFKPBYRVSA-N -1 0 197.198 -0.801 20 0 ABADRM CN(C(=O)[C@@H]1CCOC1)c1nnn[n-]1 1331922450 1224452907 /nfs/dbraw/zinc/45/29/07/1224452907.db2.gz SVTWTRHIJUQYJO-RXMQYKEDSA-N -1 0 197.198 -0.801 20 0 ABADRM CCOCC(=O)N(C)c1nnn[n-]1 1331922420 1224453238 /nfs/dbraw/zinc/45/32/38/1224453238.db2.gz RRSLJEVDHXELFJ-UHFFFAOYSA-N -1 0 185.187 -0.801 20 0 ABADRM CC(C)(O)CCOCc1nnn[n-]1 1331950243 1224453608 /nfs/dbraw/zinc/45/36/08/1224453608.db2.gz BUTAEARRPRACQJ-UHFFFAOYSA-N -1 0 186.215 -0.123 20 0 ABADRM O=C([O-])CCNC(=O)Cc1ncc[nH]1 1331948792 1224454022 /nfs/dbraw/zinc/45/40/22/1224454022.db2.gz SNGAVZVYDUDLEO-UHFFFAOYSA-N -1 0 197.194 -0.457 20 0 ABADRM O=c1[n-]c(CN2CC[C@@H]2CO)n[nH]1 1334660604 1224459073 /nfs/dbraw/zinc/45/90/73/1224459073.db2.gz UMFYNCRFKCZGSF-RXMQYKEDSA-N -1 0 184.199 -0.923 20 0 ABADRM O=c1[n-]c(CN2CC[C@H]2CO)n[nH]1 1334660605 1224459545 /nfs/dbraw/zinc/45/95/45/1224459545.db2.gz UMFYNCRFKCZGSF-YFKPBYRVSA-N -1 0 184.199 -0.923 20 0 ABADRM FCCCn1cc(-c2nnn[n-]2)nn1 1592629604 1224497223 /nfs/dbraw/zinc/49/72/23/1224497223.db2.gz KBPQRRVROVBPAW-UHFFFAOYSA-N -1 0 197.177 -0.182 20 0 ABADRM CC(C)(C(N)=O)C(=O)OCC(=O)[O-] 1589682372 1224497351 /nfs/dbraw/zinc/49/73/51/1224497351.db2.gz WGTULLALQKBGKQ-UHFFFAOYSA-N -1 0 189.167 -0.874 20 0 ABADRM COCCn1cc(-c2nnn[n-]2)nn1 1591448845 1224497406 /nfs/dbraw/zinc/49/74/06/1224497406.db2.gz MVEJMFJEXZRWDV-UHFFFAOYSA-N -1 0 195.186 -0.895 20 0 ABADRM CCn1cnc(-c2nnn[n-]2)cc1=O 1590961975 1224497696 /nfs/dbraw/zinc/49/76/96/1224497696.db2.gz JWHJIRRDYZNCRF-UHFFFAOYSA-N -1 0 192.182 -0.557 20 0 ABADRM CC[C@@H](C(=O)[O-])N1CC(=O)N(C)C1 1609889729 1224498286 /nfs/dbraw/zinc/49/82/86/1224498286.db2.gz LGKCPXWYKOFXFK-LURJTMIESA-N -1 0 186.211 -0.419 20 0 ABADRM CCC(=O)Nc1ccnc(C(=O)[O-])n1 1609883324 1224498411 /nfs/dbraw/zinc/49/84/11/1224498411.db2.gz YWFSGZBYLDMODU-UHFFFAOYSA-N -1 0 195.178 -0.055 20 0 ABADRM CC[C@H](C(=O)[O-])N1CC(=O)N(C)C1 1609889733 1224498634 /nfs/dbraw/zinc/49/86/34/1224498634.db2.gz LGKCPXWYKOFXFK-ZCFIWIBFSA-N -1 0 186.211 -0.419 20 0 ABADRM O=C([O-])COC(=O)CC1OCCO1 1610784787 1224499933 /nfs/dbraw/zinc/49/99/33/1224499933.db2.gz JRAJQTQANQPVCG-UHFFFAOYSA-N -1 0 190.151 -0.623 20 0 ABADRM O=C([O-])COC(=O)c1cc[n+]([O-])cc1 1610784940 1224499941 /nfs/dbraw/zinc/49/99/41/1224499941.db2.gz AKCLNQCLEOAYBQ-UHFFFAOYSA-N -1 0 197.146 -0.439 20 0 ABADRM O=C([O-])COC(=O)[C@@H]1COCCO1 1610784882 1224499961 /nfs/dbraw/zinc/49/99/61/1224499961.db2.gz UFQDCMYAILPNJI-YFKPBYRVSA-N -1 0 190.151 -0.970 20 0 ABADRM O=C([O-])COC(=O)c1ccncn1 1610785047 1224500053 /nfs/dbraw/zinc/50/00/53/1224500053.db2.gz NZELKEHWDVJOGQ-UHFFFAOYSA-N -1 0 182.135 -0.282 20 0 ABADRM O=C([O-])[C@@H](O)CNC(=O)C1(F)CC1 1610800688 1224500127 /nfs/dbraw/zinc/50/01/27/1224500127.db2.gz AYBUXFWJSIBPEA-BYPYZUCNSA-N -1 0 191.158 -0.950 20 0 ABADRM O=C([O-])COC(=O)[C@H]1COCCO1 1610784881 1224500180 /nfs/dbraw/zinc/50/01/80/1224500180.db2.gz UFQDCMYAILPNJI-RXMQYKEDSA-N -1 0 190.151 -0.970 20 0 ABADRM CN(C(=O)c1cn[nH]c1)c1nnn[n-]1 1630603643 1224503532 /nfs/dbraw/zinc/50/35/32/1224503532.db2.gz FLFXBOQTMCHYCY-UHFFFAOYSA-N -1 0 193.170 -0.801 20 0 ABADRM O=C([N-]N1CCCC1=O)c1c[nH]cn1 1631362143 1224504890 /nfs/dbraw/zinc/50/48/90/1224504890.db2.gz LIEARBXZLAKARG-UHFFFAOYSA-N -1 0 194.194 -0.323 20 0 ABADRM CCCCNC(=O)C(=O)[O-] 13435987 537778433 /nfs/dbraw/zinc/77/84/33/537778433.db2.gz OBIXFICISBRHCR-UHFFFAOYSA-N -1 0 145.158 -0.013 20 0 ABADRM O=C([O-])CCNC(=O)Cn1cccn1 20258617 537784262 /nfs/dbraw/zinc/78/42/62/537784262.db2.gz MXTHCCBHANZCPX-UHFFFAOYSA-N -1 0 197.194 -0.526 20 0 ABADRM CCOCC(=O)N[C@H](C)C(=O)[O-] 20250202 537784771 /nfs/dbraw/zinc/78/47/71/537784771.db2.gz FHOSBBRJOXBLFZ-RXMQYKEDSA-N -1 0 175.184 -0.388 20 0 ABADRM Cc1c(C(=O)NCC(=O)[O-])cnn1C 20250005 537785033 /nfs/dbraw/zinc/78/50/33/537785033.db2.gz POBOOKVHHZZTLQ-UHFFFAOYSA-N -1 0 197.194 -0.457 20 0 ABADRM CCOCC(=O)N[C@@H](C)C(=O)[O-] 20250201 537785168 /nfs/dbraw/zinc/78/51/68/537785168.db2.gz FHOSBBRJOXBLFZ-YFKPBYRVSA-N -1 0 175.184 -0.388 20 0 ABADRM Cc1n[nH]c(C(N)=O)c1[O-] 33845297 537791480 /nfs/dbraw/zinc/79/14/80/537791480.db2.gz LCWAAEVHNRCWRP-UHFFFAOYSA-N -1 0 141.130 -0.477 20 0 ABADRM CCC[NH+](CC(=O)[O-])CC(=O)[O-] 34473280 537793021 /nfs/dbraw/zinc/79/30/21/537793021.db2.gz AQFJPHAVWFBQQY-UHFFFAOYSA-N -1 0 175.184 -0.132 20 0 ABADRM CCOCCNC(=O)NCC(=O)[O-] 35358900 537795658 /nfs/dbraw/zinc/79/56/58/537795658.db2.gz GSFDPKPEHRXWSR-UHFFFAOYSA-N -1 0 190.199 -0.593 20 0 ABADRM CCCN(C)C(=O)C(=O)[O-] 35320709 537797035 /nfs/dbraw/zinc/79/70/35/537797035.db2.gz FMTQDKMIAWFPDV-UHFFFAOYSA-N -1 0 145.158 -0.061 20 0 ABADRM C[C@H](NC(=O)C(=O)[O-])[C@@H]1CCCO1 35735441 537799320 /nfs/dbraw/zinc/79/93/20/537799320.db2.gz WPIPOHAFYQWMNF-WDSKDSINSA-N -1 0 187.195 -0.245 20 0 ABADRM CN(C)C(=O)N(C)CC(=O)[O-] 36723552 537803425 /nfs/dbraw/zinc/80/34/25/537803425.db2.gz BDKOXNWWTXVYTB-UHFFFAOYSA-N -1 0 160.173 -0.316 20 0 ABADRM CCOCCNC(=O)C(=O)[O-] 36230554 537803933 /nfs/dbraw/zinc/80/39/33/537803933.db2.gz IARBAKWSCOVRJQ-UHFFFAOYSA-N -1 0 161.157 -0.776 20 0 ABADRM CCOCCC(=O)N(C)CC(=O)[O-] 36975200 537807170 /nfs/dbraw/zinc/80/71/70/537807170.db2.gz MQBVFKFSTDFZOQ-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM COCCNC(=O)[C@H]1C[C@H]1C(=O)[O-] 37461286 537815990 /nfs/dbraw/zinc/81/59/90/537815990.db2.gz CGENQDXWQAVWIT-NTSWFWBYSA-N -1 0 187.195 -0.530 20 0 ABADRM CC(=O)NC[C@@]1(C(=O)[O-])CCOC1 685945856 537817392 /nfs/dbraw/zinc/81/73/92/537817392.db2.gz CORVMIOHFRZRRB-QMMMGPOBSA-N -1 0 187.195 -0.386 20 0 ABADRM COCCNC(=O)[C@H]1C[C@@H]1C(=O)[O-] 37461284 537813681 /nfs/dbraw/zinc/81/36/81/537813681.db2.gz CGENQDXWQAVWIT-WDSKDSINSA-N -1 0 187.195 -0.530 20 0 ABADRM COCCC(=O)N(C)CC(=O)[O-] 37448131 537814541 /nfs/dbraw/zinc/81/45/41/537814541.db2.gz FQQJHECZZIGRLA-UHFFFAOYSA-N -1 0 175.184 -0.434 20 0 ABADRM CC(=O)NC[C@]1(C(=O)[O-])CCOC1 685945855 537816415 /nfs/dbraw/zinc/81/64/15/537816415.db2.gz CORVMIOHFRZRRB-MRVPVSSYSA-N -1 0 187.195 -0.386 20 0 ABADRM CN(CC(=O)[O-])C(=O)c1cc[nH]n1 37448067 537816838 /nfs/dbraw/zinc/81/68/38/537816838.db2.gz QBFKRIFIUYCPLR-UHFFFAOYSA-N -1 0 183.167 -0.434 20 0 ABADRM COCCNC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 37461283 537817460 /nfs/dbraw/zinc/81/74/60/537817460.db2.gz CGENQDXWQAVWIT-RITPCOANSA-N -1 0 187.195 -0.530 20 0 ABADRM CN(CCC(=O)[O-])C(=O)c1cc[nH]n1 37932029 537827261 /nfs/dbraw/zinc/82/72/61/537827261.db2.gz DMONJYIKJTZBBV-UHFFFAOYSA-N -1 0 197.194 -0.044 20 0 ABADRM CCOCC(=O)N(C)CCC(=O)[O-] 37931442 537827600 /nfs/dbraw/zinc/82/76/00/537827600.db2.gz JAPAOBICWLSBCS-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM CN(CC(=O)[O-])C(=O)[C@H]1CCOC1 40929193 537833967 /nfs/dbraw/zinc/83/39/67/537833967.db2.gz RXQWPWOKEPGOCK-LURJTMIESA-N -1 0 187.195 -0.434 20 0 ABADRM CCS(=O)(=O)NC(C)(C)C(=O)[O-] 40910782 537835201 /nfs/dbraw/zinc/83/52/01/537835201.db2.gz QTQXDMNABSPZDP-UHFFFAOYSA-N -1 0 195.240 -0.211 20 0 ABADRM Cc1n[nH]cc1CNC(=O)C(=O)[O-] 42357813 537843145 /nfs/dbraw/zinc/84/31/45/537843145.db2.gz DLAWUCIPUGZDDQ-UHFFFAOYSA-N -1 0 183.167 -0.581 20 0 ABADRM COCC(=O)N(C)C[C@@H](C)C(=O)[O-] 42694511 537845285 /nfs/dbraw/zinc/84/52/85/537845285.db2.gz HUFKDYZJDINCGB-ZCFIWIBFSA-N -1 0 189.211 -0.188 20 0 ABADRM C[C@H](CN(C)S(C)(=O)=O)C(=O)[O-] 42703505 537845769 /nfs/dbraw/zinc/84/57/69/537845769.db2.gz AXBYSIJTOBQSKB-RXMQYKEDSA-N -1 0 195.240 -0.402 20 0 ABADRM O=C([O-])C(=O)NCC[C@@H]1CCCO1 44511441 537851276 /nfs/dbraw/zinc/85/12/76/537851276.db2.gz NKYUALWNNAHILQ-LURJTMIESA-N -1 0 187.195 -0.244 20 0 ABADRM O=C([O-])CCNC(=O)c1ccon1 44585229 537852124 /nfs/dbraw/zinc/85/21/24/537852124.db2.gz AMSAVTHHOPQWSR-UHFFFAOYSA-N -1 0 184.151 -0.121 20 0 ABADRM C[C@H](NC(=O)c1ccon1)C(=O)[O-] 44585241 537852193 /nfs/dbraw/zinc/85/21/93/537852193.db2.gz RUHOYTPDTAIMMM-BYPYZUCNSA-N -1 0 184.151 -0.123 20 0 ABADRM Cc1cc(CNC(=O)C(=O)[O-])on1 45014948 537853324 /nfs/dbraw/zinc/85/33/24/537853324.db2.gz XMMZLEDOHVOAEG-UHFFFAOYSA-N -1 0 184.151 -0.316 20 0 ABADRM CC[C@H](C(=O)[O-])N(C)S(C)(=O)=O 44618628 537853919 /nfs/dbraw/zinc/85/39/19/537853919.db2.gz JBSSMYYUNLITGC-RXMQYKEDSA-N -1 0 195.240 -0.259 20 0 ABADRM Cc1cc(CNC(=O)C(=O)[O-])no1 44728713 537854312 /nfs/dbraw/zinc/85/43/12/537854312.db2.gz DUHNDFFWFHKKDW-UHFFFAOYSA-N -1 0 184.151 -0.316 20 0 ABADRM O=C([O-])C(=O)NCC[C@H]1CCCO1 44511440 537854502 /nfs/dbraw/zinc/85/45/02/537854502.db2.gz NKYUALWNNAHILQ-ZCFIWIBFSA-N -1 0 187.195 -0.244 20 0 ABADRM CN(CC(=O)[O-])C(=O)c1ccon1 44585281 537854519 /nfs/dbraw/zinc/85/45/19/537854519.db2.gz VOHDVMBKNKKIQS-UHFFFAOYSA-N -1 0 184.151 -0.169 20 0 ABADRM CC[C@@H](C(=O)[O-])N(C)S(C)(=O)=O 44618625 537854779 /nfs/dbraw/zinc/85/47/79/537854779.db2.gz JBSSMYYUNLITGC-YFKPBYRVSA-N -1 0 195.240 -0.259 20 0 ABADRM Cc1cc(C(=O)NCC(=O)[O-])nn1C 45921495 537857054 /nfs/dbraw/zinc/85/70/54/537857054.db2.gz GTRXGLIDMWVPNC-UHFFFAOYSA-N -1 0 197.194 -0.457 20 0 ABADRM C[C@H](Cn1ccnc1)NC(=O)C(=O)[O-] 49239438 537857904 /nfs/dbraw/zinc/85/79/04/537857904.db2.gz UXJMSHTXCCAQIW-ZCFIWIBFSA-N -1 0 197.194 -0.528 20 0 ABADRM Cc1cnc(CC(N)=O)nc1C(=O)[O-] 74245459 537866359 /nfs/dbraw/zinc/86/63/59/537866359.db2.gz XUWNZWVLICEJNK-UHFFFAOYSA-N -1 0 195.178 -0.489 20 0 ABADRM O=C([O-])c1n[nH]nc1-c1c[nH]cn1 75614029 537871123 /nfs/dbraw/zinc/87/11/23/537871123.db2.gz YYLOAPVXVWCILZ-UHFFFAOYSA-N -1 0 179.139 -0.107 20 0 ABADRM Cc1ccn(C[C@H]([NH3+])C(=O)[O-])n1 80004283 537876010 /nfs/dbraw/zinc/87/60/10/537876010.db2.gz OXOJJSXTPCFWTR-LURJTMIESA-N -1 0 169.184 -0.397 20 0 ABADRM Cc1ccn(C[C@@H]([NH3+])C(=O)[O-])n1 80004284 537878513 /nfs/dbraw/zinc/87/85/13/537878513.db2.gz OXOJJSXTPCFWTR-ZCFIWIBFSA-N -1 0 169.184 -0.397 20 0 ABADRM CC[C@H](C(=O)[O-])S(N)(=O)=O 82759313 537883540 /nfs/dbraw/zinc/88/35/40/537883540.db2.gz OXBVBLJPZZHABL-GSVOUGTGSA-N -1 0 167.186 -0.862 20 0 ABADRM CC[C@@H](C(=O)[O-])S(N)(=O)=O 82759312 537884107 /nfs/dbraw/zinc/88/41/07/537884107.db2.gz OXBVBLJPZZHABL-VKHMYHEASA-N -1 0 167.186 -0.862 20 0 ABADRM COC[C@@](C)(NC(C)=O)C(=O)[O-] 82525585 537884186 /nfs/dbraw/zinc/88/41/86/537884186.db2.gz OKZIMFCBXGDJGA-SSDOTTSWSA-N -1 0 175.184 -0.388 20 0 ABADRM CC(=O)N[C@@]1(C(=O)[O-])CCOC1 82525599 537884380 /nfs/dbraw/zinc/88/43/80/537884380.db2.gz KXZMFDGSFGKENC-ZETCQYMHSA-N -1 0 173.168 -0.634 20 0 ABADRM CCOCCN(CC)C(=O)C(=O)[O-] 82538717 537885283 /nfs/dbraw/zinc/88/52/83/537885283.db2.gz CEAIOCMYDLTTNK-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM COC[C@](C)(NC(C)=O)C(=O)[O-] 82525584 537886057 /nfs/dbraw/zinc/88/60/57/537886057.db2.gz OKZIMFCBXGDJGA-ZETCQYMHSA-N -1 0 175.184 -0.388 20 0 ABADRM CC(=O)N[C@]1(C(=O)[O-])CCOC1 82525598 537886961 /nfs/dbraw/zinc/88/69/61/537886961.db2.gz KXZMFDGSFGKENC-SSDOTTSWSA-N -1 0 173.168 -0.634 20 0 ABADRM C[C@H]1CNC(=O)C[C@@H]1C(=O)[O-] 82845808 537887591 /nfs/dbraw/zinc/88/75/91/537887591.db2.gz GERHZDZQMLUWII-WHFBIAKZSA-N -1 0 157.169 -0.157 20 0 ABADRM C[C@@H]1CNC(=O)C[C@H]1C(=O)[O-] 82845810 537888466 /nfs/dbraw/zinc/88/84/66/537888466.db2.gz GERHZDZQMLUWII-RFZPGFLSSA-N -1 0 157.169 -0.157 20 0 ABADRM C[C@H]1CNC(=O)C[C@H]1C(=O)[O-] 82845815 537888660 /nfs/dbraw/zinc/88/86/60/537888660.db2.gz GERHZDZQMLUWII-CRCLSJGQSA-N -1 0 157.169 -0.157 20 0 ABADRM C[C@@H]1CNC(=O)C[C@@H]1C(=O)[O-] 82845807 537889051 /nfs/dbraw/zinc/88/90/51/537889051.db2.gz GERHZDZQMLUWII-UHNVWZDZSA-N -1 0 157.169 -0.157 20 0 ABADRM CS(=O)(=O)C1(C(=O)[O-])CC(=O)C1 82999583 537893764 /nfs/dbraw/zinc/89/37/64/537893764.db2.gz MBKLWMLPQUSOJG-UHFFFAOYSA-N -1 0 192.192 -0.783 20 0 ABADRM COC(=O)C1(C(=O)[O-])COC1 725245892 537896121 /nfs/dbraw/zinc/89/61/21/537896121.db2.gz YXPKUUCPGGGSDI-UHFFFAOYSA-N -1 0 160.125 -0.739 20 0 ABADRM CS(=O)(=O)C1(C(=O)[O-])CC(O)C1 84985581 537910869 /nfs/dbraw/zinc/91/08/69/537910869.db2.gz DFDPJYAMMCGSQU-UHFFFAOYSA-N -1 0 194.208 -0.991 20 0 ABADRM CCN1C(=O)OC[C@H]1C(=O)[O-] 84427310 537911554 /nfs/dbraw/zinc/91/15/54/537911554.db2.gz IOFNUHLAMNOABV-BYPYZUCNSA-N -1 0 159.141 -0.088 20 0 ABADRM CN(C)Cc1ncc(C(=O)[O-])c(=O)[nH]1 85800932 537915284 /nfs/dbraw/zinc/91/52/84/537915284.db2.gz RSCXMZRSVWBBJP-UHFFFAOYSA-N -1 0 197.194 -0.470 20 0 ABADRM Cc1cc(=O)n(CC(=O)[O-])cc1N 86237664 537926555 /nfs/dbraw/zinc/92/65/55/537926555.db2.gz WGUQSHKUPGOWAW-UHFFFAOYSA-N -1 0 182.179 -0.176 20 0 ABADRM CCOC[C@@H](O)C(=O)[O-] 86521091 537934393 /nfs/dbraw/zinc/93/43/93/537934393.db2.gz UAHKQYHBIFEMKC-SCSAIBSYSA-N -1 0 134.131 -0.532 20 0 ABADRM CC(C)(Cn1cnc(N)n1)C(=O)[O-] 86594579 537935799 /nfs/dbraw/zinc/93/57/99/537935799.db2.gz UDLHUHLLGZRLKZ-UHFFFAOYSA-N -1 0 184.199 -0.029 20 0 ABADRM CCn1cnnc1C(=O)[O-] 107324244 537957974 /nfs/dbraw/zinc/95/79/74/537957974.db2.gz OSKKHDIKIURLBJ-UHFFFAOYSA-N -1 0 141.130 -0.004 20 0 ABADRM Nc1cn(CCC(=O)[O-])nn1 108283500 537962168 /nfs/dbraw/zinc/96/21/68/537962168.db2.gz XXTYHBWNJJEDDQ-UHFFFAOYSA-N -1 0 156.145 -0.665 20 0 ABADRM O=C([O-])[C@@H]1C[C@H]1CO 113737495 537968315 /nfs/dbraw/zinc/96/83/15/537968315.db2.gz QAKGVPAQOZSDOZ-IUYQGCFVSA-N -1 0 116.116 -0.301 20 0 ABADRM COCc1cc(=O)nc2[n-]c(C)nn12 129044131 537983695 /nfs/dbraw/zinc/98/36/95/537983695.db2.gz JKJLJFOVTIVTCP-UHFFFAOYSA-N -1 0 194.194 -0.128 20 0 ABADRM Nc1nc(-c2ccnnc2)nc(=O)[n-]1 132694854 537987326 /nfs/dbraw/zinc/98/73/26/537987326.db2.gz VTPZPTZMBBXNIG-UHFFFAOYSA-N -1 0 190.166 -0.796 20 0 ABADRM Cc1cc(-c2nc(N)[n-]c(=O)n2)no1 137382740 537989348 /nfs/dbraw/zinc/98/93/48/537989348.db2.gz DQOGAZKOSJBQSD-UHFFFAOYSA-N -1 0 193.166 -0.289 20 0 ABADRM Cc1cc(-c2nc(N)[n-]c(=O)n2)on1 137393153 537989377 /nfs/dbraw/zinc/98/93/77/537989377.db2.gz WZDCFSJDUJWMEY-UHFFFAOYSA-N -1 0 193.166 -0.289 20 0 ABADRM CC[N@H+](CC(=O)[O-])[C@@H](C)C(=O)[O-] 139649450 537989411 /nfs/dbraw/zinc/98/94/11/537989411.db2.gz VXTTWACPHBUNBR-YFKPBYRVSA-N -1 0 175.184 -0.134 20 0 ABADRM Cc1ncoc1-c1nc(N)[n-]c(=O)n1 137395560 537989498 /nfs/dbraw/zinc/98/94/98/537989498.db2.gz YMWIAWHSFCSIMQ-UHFFFAOYSA-N -1 0 193.166 -0.289 20 0 ABADRM Nc1nc(C[C@H]2CCCO2)[n-]c(=O)n1 137390223 537989643 /nfs/dbraw/zinc/98/96/43/537989643.db2.gz XNAKXZSGUUJPKX-RXMQYKEDSA-N -1 0 196.210 -0.531 20 0 ABADRM Nc1nc([C@H]2CCCCO2)[n-]c(=O)n1 137380676 537990093 /nfs/dbraw/zinc/99/00/93/537990093.db2.gz OATQBBYDHIHVQK-RXMQYKEDSA-N -1 0 196.210 -0.011 20 0 ABADRM Nc1nc(C2CCOCC2)[n-]c(=O)n1 137381181 537990166 /nfs/dbraw/zinc/99/01/66/537990166.db2.gz QYKCBPGHICFKEP-UHFFFAOYSA-N -1 0 196.210 -0.359 20 0 ABADRM CC[N@H+](CC(=O)[O-])[C@H](C)C(=O)[O-] 139649583 537990148 /nfs/dbraw/zinc/99/01/48/537990148.db2.gz VXTTWACPHBUNBR-RXMQYKEDSA-N -1 0 175.184 -0.134 20 0 ABADRM Nc1nc(C[C@@H]2CCCO2)[n-]c(=O)n1 137390273 537990513 /nfs/dbraw/zinc/99/05/13/537990513.db2.gz XNAKXZSGUUJPKX-YFKPBYRVSA-N -1 0 196.210 -0.531 20 0 ABADRM C[C@]1(c2nc(N)nc(=O)[n-]2)CCCO1 137403051 537990669 /nfs/dbraw/zinc/99/06/69/537990669.db2.gz VPASPLOHENXUCV-MRVPVSSYSA-N -1 0 196.210 -0.227 20 0 ABADRM C[C@@]1(c2nc(N)nc(=O)[n-]2)CCCO1 137403122 537990887 /nfs/dbraw/zinc/99/08/87/537990887.db2.gz VPASPLOHENXUCV-QMMMGPOBSA-N -1 0 196.210 -0.227 20 0 ABADRM Cn1nccc1-c1nc(N)[n-]c(=O)n1 137394448 537991015 /nfs/dbraw/zinc/99/10/15/537991015.db2.gz LMYYMVAKTKEQLL-UHFFFAOYSA-N -1 0 192.182 -0.852 20 0 ABADRM Nc1nc([C@@H]2CCCCO2)[n-]c(=O)n1 137380610 537991027 /nfs/dbraw/zinc/99/10/27/537991027.db2.gz OATQBBYDHIHVQK-YFKPBYRVSA-N -1 0 196.210 -0.011 20 0 ABADRM CC(C)(CNS(C)(=O)=O)C(=O)[O-] 139717661 537991170 /nfs/dbraw/zinc/99/11/70/537991170.db2.gz LONGREMUAXUUKX-UHFFFAOYSA-N -1 0 195.240 -0.354 20 0 ABADRM Nc1nc([C@@H]2CCCOC2)[n-]c(=O)n1 137387649 537991082 /nfs/dbraw/zinc/99/10/82/537991082.db2.gz SIPYGEUCOQAESP-RXMQYKEDSA-N -1 0 196.210 -0.359 20 0 ABADRM Cn1cc(-c2nc(N)[n-]c(=O)n2)cn1 137394378 537991380 /nfs/dbraw/zinc/99/13/80/537991380.db2.gz VLVBJSSOZOLNCE-UHFFFAOYSA-N -1 0 192.182 -0.852 20 0 ABADRM Nc1nc([C@H]2CCCOC2)[n-]c(=O)n1 137387590 537991407 /nfs/dbraw/zinc/99/14/07/537991407.db2.gz SIPYGEUCOQAESP-YFKPBYRVSA-N -1 0 196.210 -0.359 20 0 ABADRM CC(C)OCC(=O)NCC(=O)[O-] 156197567 538014206 /nfs/dbraw/zinc/01/42/06/538014206.db2.gz QKRNJVGIXIVEQM-UHFFFAOYSA-N -1 0 175.184 -0.388 20 0 ABADRM O=C([O-])CCNC(=O)c1ccnnc1 159348139 538034409 /nfs/dbraw/zinc/03/44/09/538034409.db2.gz ORZOXJBAGOJTMV-UHFFFAOYSA-N -1 0 195.178 -0.319 20 0 ABADRM CO[C@H](C)C(=O)NCCC(=O)[O-] 160888987 538048237 /nfs/dbraw/zinc/04/82/37/538048237.db2.gz WPFARVCNNDNLGV-RXMQYKEDSA-N -1 0 175.184 -0.388 20 0 ABADRM CO[C@H](C)C(=O)N(C)CC(=O)[O-] 160888346 538049874 /nfs/dbraw/zinc/04/98/74/538049874.db2.gz JPSQBPFQTVNABM-RXMQYKEDSA-N -1 0 175.184 -0.436 20 0 ABADRM CCN(CC(=O)[O-])C(=O)[C@H](C)OC 160896448 538049950 /nfs/dbraw/zinc/04/99/50/538049950.db2.gz SRBHGCAMDLIXPE-LURJTMIESA-N -1 0 189.211 -0.046 20 0 ABADRM CCN(CC(=O)[O-])C(=O)[C@@H](C)OC 160896315 538050221 /nfs/dbraw/zinc/05/02/21/538050221.db2.gz SRBHGCAMDLIXPE-ZCFIWIBFSA-N -1 0 189.211 -0.046 20 0 ABADRM CO[C@H](C)C(=O)NCC(=O)[O-] 160888047 538050576 /nfs/dbraw/zinc/05/05/76/538050576.db2.gz ZCRXDKAPVXBQLK-SCSAIBSYSA-N -1 0 161.157 -0.778 20 0 ABADRM CO[C@H](C)C(=O)N(C)[C@H](C)C(=O)[O-] 160897445 538050601 /nfs/dbraw/zinc/05/06/01/538050601.db2.gz VJMOGCONLFWRHR-PHDIDXHHSA-N -1 0 189.211 -0.047 20 0 ABADRM CO[C@H](C)C(=O)N(C)CCC(=O)[O-] 160905099 538053155 /nfs/dbraw/zinc/05/31/55/538053155.db2.gz PONAUKYTTGIPMY-ZCFIWIBFSA-N -1 0 189.211 -0.046 20 0 ABADRM CO[C@H](C)C(=O)NC[C@@H](C)C(=O)[O-] 160905600 538053711 /nfs/dbraw/zinc/05/37/11/538053711.db2.gz FPUKFPVTYBGLMZ-PHDIDXHHSA-N -1 0 189.211 -0.142 20 0 ABADRM COC(C)(C)CNC(=O)C(=O)[O-] 161079078 538055478 /nfs/dbraw/zinc/05/54/78/538055478.db2.gz KCGRWLLRCSXZLO-UHFFFAOYSA-N -1 0 175.184 -0.388 20 0 ABADRM O=C(NC1(CO)CCC1)c1cn[nH]n1 161120724 538055926 /nfs/dbraw/zinc/05/59/26/538055926.db2.gz BTNAMVZXYMDNGJ-UHFFFAOYSA-N -1 0 196.210 -0.551 20 0 ABADRM CO[C@@H](C)C(=O)N(C)[C@H](C)C(=O)[O-] 160897683 538056688 /nfs/dbraw/zinc/05/66/88/538056688.db2.gz VJMOGCONLFWRHR-RITPCOANSA-N -1 0 189.211 -0.047 20 0 ABADRM CO[C@H](C)C(=O)N[C@@H](C)C(=O)[O-] 160903431 538056805 /nfs/dbraw/zinc/05/68/05/538056805.db2.gz KMTDTDWCJFKFKT-CRCLSJGQSA-N -1 0 175.184 -0.389 20 0 ABADRM CO[C@H](C)C(=O)N[C@H](C)C(=O)[O-] 160903569 538056894 /nfs/dbraw/zinc/05/68/94/538056894.db2.gz KMTDTDWCJFKFKT-RFZPGFLSSA-N -1 0 175.184 -0.389 20 0 ABADRM CO[C@H](C)C(=O)NC[C@H](C)C(=O)[O-] 160905466 538056910 /nfs/dbraw/zinc/05/69/10/538056910.db2.gz FPUKFPVTYBGLMZ-NTSWFWBYSA-N -1 0 189.211 -0.142 20 0 ABADRM C[C@@H]1C[C@@H](C(=O)NCC(=O)[O-])CO1 161922218 538063925 /nfs/dbraw/zinc/06/39/25/538063925.db2.gz YQSRLTAFERLOLC-PHDIDXHHSA-N -1 0 187.195 -0.388 20 0 ABADRM CCN(CCCO)C(=O)C(=O)[O-] 161825016 538064539 /nfs/dbraw/zinc/06/45/39/538064539.db2.gz XDJXPCCVVVJXEZ-UHFFFAOYSA-N -1 0 175.184 -0.698 20 0 ABADRM C[C@H]1C[C@@H](C(=O)NCC(=O)[O-])CO1 161922337 538064785 /nfs/dbraw/zinc/06/47/85/538064785.db2.gz YQSRLTAFERLOLC-NTSWFWBYSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@@H]1C[C@H](C(=O)NCC(=O)[O-])CO1 161921945 538065680 /nfs/dbraw/zinc/06/56/80/538065680.db2.gz YQSRLTAFERLOLC-RITPCOANSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@H]1C[C@H](C(=O)NCC(=O)[O-])CO1 161922078 538066602 /nfs/dbraw/zinc/06/66/02/538066602.db2.gz YQSRLTAFERLOLC-WDSKDSINSA-N -1 0 187.195 -0.388 20 0 ABADRM O=C([O-])C(=O)NCCCn1cccn1 163925091 538136929 /nfs/dbraw/zinc/13/69/29/538136929.db2.gz HITIZGNTPXPXNT-UHFFFAOYSA-N -1 0 197.194 -0.526 20 0 ABADRM CC(C)OCCNC(=O)C(=O)[O-] 165029361 538149643 /nfs/dbraw/zinc/14/96/43/538149643.db2.gz UEHQRFCAUQVRRU-UHFFFAOYSA-N -1 0 175.184 -0.388 20 0 ABADRM CN(CC(F)F)C(=O)C(=O)[O-] 165030750 538151344 /nfs/dbraw/zinc/15/13/44/538151344.db2.gz WWAJRQLXIYAFBI-UHFFFAOYSA-N -1 0 167.111 -0.206 20 0 ABADRM C[C@@H](O)CCN(C)C(=O)C(=O)[O-] 165032538 538151387 /nfs/dbraw/zinc/15/13/87/538151387.db2.gz ORBFSFHBJDZSRV-RXMQYKEDSA-N -1 0 175.184 -0.700 20 0 ABADRM C[C@H](O)CCN(C)C(=O)C(=O)[O-] 165032412 538151964 /nfs/dbraw/zinc/15/19/64/538151964.db2.gz ORBFSFHBJDZSRV-YFKPBYRVSA-N -1 0 175.184 -0.700 20 0 ABADRM COC(=O)[C@@H](C)S(=O)[O-] 200367097 538183995 /nfs/dbraw/zinc/18/39/95/538183995.db2.gz GFZXJHXGWNZHQI-GSVOUGTGSA-N -1 0 152.171 -0.230 20 0 ABADRM COC(=O)[C@H](C)S(=O)[O-] 200367064 538184124 /nfs/dbraw/zinc/18/41/24/538184124.db2.gz GFZXJHXGWNZHQI-VKHMYHEASA-N -1 0 152.171 -0.230 20 0 ABADRM CNc1nc(C(=O)[O-])cc(=O)[nH]1 212369075 538188709 /nfs/dbraw/zinc/18/87/09/538188709.db2.gz ALFSVODYHILCHQ-UHFFFAOYSA-N -1 0 169.140 -0.490 20 0 ABADRM O=C([O-])C(F)(F)Cn1cncn1 212685878 538191456 /nfs/dbraw/zinc/19/14/56/538191456.db2.gz PQUSNGQBSJZNGP-UHFFFAOYSA-N -1 0 177.110 -0.002 20 0 ABADRM Nc1nc(-c2cncnc2)nc(=O)[n-]1 229822995 538200959 /nfs/dbraw/zinc/20/09/59/538200959.db2.gz IUEVJMXEIOWJGD-UHFFFAOYSA-N -1 0 190.166 -0.796 20 0 ABADRM CO[C@H]1CCCN(C(=O)C(=O)[O-])C1 231456046 538218861 /nfs/dbraw/zinc/21/88/61/538218861.db2.gz UZCDJBAKSNNXMZ-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM CO[C@@H]1CCCN(C(=O)C(=O)[O-])C1 231456023 538218881 /nfs/dbraw/zinc/21/88/81/538218881.db2.gz UZCDJBAKSNNXMZ-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM O=C([O-])C(=O)NCCOCC1CC1 231456493 538218904 /nfs/dbraw/zinc/21/89/04/538218904.db2.gz JWLXFYKZVSOMOQ-UHFFFAOYSA-N -1 0 187.195 -0.386 20 0 ABADRM Cn1ccc(-c2nc(N)[n-]c(=O)n2)n1 231929721 538225242 /nfs/dbraw/zinc/22/52/42/538225242.db2.gz MWWLFRZTKOLFIV-UHFFFAOYSA-N -1 0 192.182 -0.852 20 0 ABADRM CN(CC(=O)[O-])C(=O)c1cn(C)cn1 234275719 538236903 /nfs/dbraw/zinc/23/69/03/538236903.db2.gz BZFNGUPAJNROIW-UHFFFAOYSA-N -1 0 197.194 -0.423 20 0 ABADRM C[C@@H](NC(=O)c1cn(C)cn1)C(=O)[O-] 235191506 538242335 /nfs/dbraw/zinc/24/23/35/538242335.db2.gz SULZDJSBSZMFSK-RXMQYKEDSA-N -1 0 197.194 -0.377 20 0 ABADRM C[C@H](NC(=O)c1cn(C)cn1)C(=O)[O-] 235502395 538248220 /nfs/dbraw/zinc/24/82/20/538248220.db2.gz SULZDJSBSZMFSK-YFKPBYRVSA-N -1 0 197.194 -0.377 20 0 ABADRM O=C([O-])C(=O)NCCOCC(F)F 236425914 538249989 /nfs/dbraw/zinc/24/99/89/538249989.db2.gz MGNXMHGJAMLIQH-UHFFFAOYSA-N -1 0 197.137 -0.531 20 0 ABADRM Cn1cnc(C(=O)NCC(=O)[O-])c1 236083734 538250214 /nfs/dbraw/zinc/25/02/14/538250214.db2.gz GVYQQBAADOBWOT-UHFFFAOYSA-N -1 0 183.167 -0.766 20 0 ABADRM Cn1cnc(C(=O)NCCC(=O)[O-])c1 236083805 538250368 /nfs/dbraw/zinc/25/03/68/538250368.db2.gz SZQBHICRNFNLDM-UHFFFAOYSA-N -1 0 197.194 -0.375 20 0 ABADRM CC(=O)Nc1nc(=O)c(C)n[n-]1 238101109 538250509 /nfs/dbraw/zinc/25/05/09/538250509.db2.gz KYUSCRABSQRIRP-UHFFFAOYSA-N -1 0 168.156 -0.568 20 0 ABADRM O=S([O-])C1CCS(=O)(=O)CC1 257984305 538287045 /nfs/dbraw/zinc/28/70/45/538287045.db2.gz DVULTBYVNBEAEP-UHFFFAOYSA-N -1 0 198.265 -0.215 20 0 ABADRM CCNC(=O)c1cnc(C(=O)[O-])cn1 257980560 538287513 /nfs/dbraw/zinc/28/75/13/538287513.db2.gz WQVPRSRXVOYYCU-UHFFFAOYSA-N -1 0 195.178 -0.076 20 0 ABADRM CS(=O)(=O)CC(F)(F)C(=O)[O-] 258014356 538287773 /nfs/dbraw/zinc/28/77/73/538287773.db2.gz NFXGQTLTKRKPBY-UHFFFAOYSA-N -1 0 188.151 -0.249 20 0 ABADRM CN(C)S(=O)(=O)C1(C(=O)[O-])CC1 259751434 538292412 /nfs/dbraw/zinc/29/24/12/538292412.db2.gz OIRZULPUIVKNJF-UHFFFAOYSA-N -1 0 193.224 -0.505 20 0 ABADRM O=C([O-])c1ccnc(-c2nc[nH]n2)n1 300723667 538295860 /nfs/dbraw/zinc/29/58/60/538295860.db2.gz DVAYJNMISVTGRE-UHFFFAOYSA-N -1 0 191.150 -0.040 20 0 ABADRM O=C([O-])c1ccnc(-c2cn[nH]n2)n1 300762299 538296268 /nfs/dbraw/zinc/29/62/68/538296268.db2.gz WVJSWZZWXIAXAT-UHFFFAOYSA-N -1 0 191.150 -0.040 20 0 ABADRM COc1nn2cc(OC)c(=O)nc2[n-]1 306164456 538299473 /nfs/dbraw/zinc/29/94/73/538299473.db2.gz AOTAEUVATCPLJT-UHFFFAOYSA-N -1 0 196.166 -0.153 20 0 ABADRM O=C([O-])c1noc(Cn2cncn2)n1 306263015 538300827 /nfs/dbraw/zinc/30/08/27/538300827.db2.gz ZUQQRFGRAKKZPX-UHFFFAOYSA-N -1 0 195.138 -0.592 20 0 ABADRM O=C1[N-]S(=O)(=O)Cc2ccoc21 306716990 538309634 /nfs/dbraw/zinc/30/96/34/538309634.db2.gz GHHXPHNNFHVROQ-UHFFFAOYSA-N -1 0 187.176 -0.147 20 0 ABADRM O=C([O-])CN=S1(=O)CCOCC1 306746121 538309642 /nfs/dbraw/zinc/30/96/42/538309642.db2.gz DDJRZASVPPNYEO-UHFFFAOYSA-N -1 0 193.224 -0.431 20 0 ABADRM CN(C)Cc1nc(C(=O)[O-])cc(=O)[nH]1 307264221 538314354 /nfs/dbraw/zinc/31/43/54/538314354.db2.gz FGFNFNBWFPYUEL-UHFFFAOYSA-N -1 0 197.194 -0.058 20 0 ABADRM CC(=O)C=C([O-])c1cnn(C)n1 307256088 538314454 /nfs/dbraw/zinc/31/44/54/538314454.db2.gz BNYWKAZMBOZKIK-UHFFFAOYSA-N -1 0 167.168 -0.023 20 0 ABADRM Cn1cc(-c2nc(C(=O)[O-])no2)nn1 307537021 538317757 /nfs/dbraw/zinc/31/77/57/538317757.db2.gz LXSKQVONUIKEEZ-UHFFFAOYSA-N -1 0 195.138 -0.437 20 0 ABADRM CC[C@H](O)CCNC(=O)C(=O)[O-] 379312092 538336110 /nfs/dbraw/zinc/33/61/10/538336110.db2.gz VNJUYTPEKURUCM-YFKPBYRVSA-N -1 0 175.184 -0.652 20 0 ABADRM C[C@@H](C[C@@H](C)O)NC(=O)C(=O)[O-] 379312755 538337473 /nfs/dbraw/zinc/33/74/73/538337473.db2.gz BMNHGVWYXIWQQV-CRCLSJGQSA-N -1 0 175.184 -0.653 20 0 ABADRM C[C@H](O)C[C@@H](C)NC(=O)C(=O)[O-] 379312757 538337876 /nfs/dbraw/zinc/33/78/76/538337876.db2.gz BMNHGVWYXIWQQV-UHNVWZDZSA-N -1 0 175.184 -0.653 20 0 ABADRM CC[C@@H](O)CCNC(=O)C(=O)[O-] 379312091 538338723 /nfs/dbraw/zinc/33/87/23/538338723.db2.gz VNJUYTPEKURUCM-RXMQYKEDSA-N -1 0 175.184 -0.652 20 0 ABADRM C[C@@H](O)C[C@@H](C)NC(=O)C(=O)[O-] 379312756 538338894 /nfs/dbraw/zinc/33/88/94/538338894.db2.gz BMNHGVWYXIWQQV-RFZPGFLSSA-N -1 0 175.184 -0.653 20 0 ABADRM C[C@H](O)C[C@H](C)NC(=O)C(=O)[O-] 379312758 538339032 /nfs/dbraw/zinc/33/90/32/538339032.db2.gz BMNHGVWYXIWQQV-WHFBIAKZSA-N -1 0 175.184 -0.653 20 0 ABADRM CCC[C@@H](O)CNC(=O)C(=O)[O-] 379315441 538340724 /nfs/dbraw/zinc/34/07/24/538340724.db2.gz SJDQRIGYHOMCGA-RXMQYKEDSA-N -1 0 175.184 -0.652 20 0 ABADRM CCC[C@H](O)CNC(=O)C(=O)[O-] 379315442 538341342 /nfs/dbraw/zinc/34/13/42/538341342.db2.gz SJDQRIGYHOMCGA-YFKPBYRVSA-N -1 0 175.184 -0.652 20 0 ABADRM C[C@H](O)CCCNC(=O)C(=O)[O-] 379318174 538341580 /nfs/dbraw/zinc/34/15/80/538341580.db2.gz JRWJXEBWUBFUGZ-YFKPBYRVSA-N -1 0 175.184 -0.652 20 0 ABADRM C[C@@H](O)CCCNC(=O)C(=O)[O-] 379318173 538342258 /nfs/dbraw/zinc/34/22/58/538342258.db2.gz JRWJXEBWUBFUGZ-RXMQYKEDSA-N -1 0 175.184 -0.652 20 0 ABADRM CC(C)(CO)CNC(=O)C(=O)[O-] 379320753 538344007 /nfs/dbraw/zinc/34/40/07/538344007.db2.gz YITYHGHMHURDPZ-UHFFFAOYSA-N -1 0 175.184 -0.794 20 0 ABADRM C[C@H](CCCO)NC(=O)C(=O)[O-] 379320781 538344182 /nfs/dbraw/zinc/34/41/82/538344182.db2.gz YNCMZYZKUQLZBO-RXMQYKEDSA-N -1 0 175.184 -0.652 20 0 ABADRM CO[C@@H](C)CN(C)C(=O)C(=O)[O-] 379321229 538344872 /nfs/dbraw/zinc/34/48/72/538344872.db2.gz AOIMVXPYMIOLKN-YFKPBYRVSA-N -1 0 175.184 -0.436 20 0 ABADRM C[C@@H](CCCO)NC(=O)C(=O)[O-] 379320782 538345075 /nfs/dbraw/zinc/34/50/75/538345075.db2.gz YNCMZYZKUQLZBO-YFKPBYRVSA-N -1 0 175.184 -0.652 20 0 ABADRM CO[C@H](C)CN(C)C(=O)C(=O)[O-] 379321228 538346065 /nfs/dbraw/zinc/34/60/65/538346065.db2.gz AOIMVXPYMIOLKN-RXMQYKEDSA-N -1 0 175.184 -0.436 20 0 ABADRM O=C([O-])C(=O)NCC1(CCO)CC1 379352363 538357122 /nfs/dbraw/zinc/35/71/22/538357122.db2.gz BCXUKRRAGFIWFX-UHFFFAOYSA-N -1 0 187.195 -0.650 20 0 ABADRM O=C([O-])CNC(=O)COCC1CC1 379355502 538359577 /nfs/dbraw/zinc/35/95/77/538359577.db2.gz ADTACCPPBYHZRQ-UHFFFAOYSA-N -1 0 187.195 -0.386 20 0 ABADRM C[C@H](CO)N(C)Cc1n[nH]c(=O)[n-]1 379359874 538362434 /nfs/dbraw/zinc/36/24/34/538362434.db2.gz BBPCWWGOJHFVEB-RXMQYKEDSA-N -1 0 186.215 -0.677 20 0 ABADRM CCN(CCO)Cc1n[nH]c(=O)[n-]1 379360394 538363962 /nfs/dbraw/zinc/36/39/62/538363962.db2.gz BDJVEHLQSKGWCH-UHFFFAOYSA-N -1 0 186.215 -0.676 20 0 ABADRM O=C([O-])C(=O)N(CCO)CC1CC1 379365934 538368151 /nfs/dbraw/zinc/36/81/51/538368151.db2.gz QKOFMVKNUSYABE-UHFFFAOYSA-N -1 0 187.195 -0.698 20 0 ABADRM O=C([O-])C(=O)NCCc1cn[nH]c1 379376777 538371229 /nfs/dbraw/zinc/37/12/29/538371229.db2.gz VBKDGJJGQSRVBM-UHFFFAOYSA-N -1 0 183.167 -0.847 20 0 ABADRM COC[C@H](NC(=O)C(=O)[O-])C1CC1 379383607 538377289 /nfs/dbraw/zinc/37/72/89/538377289.db2.gz GIIAZPOATMYSIE-LURJTMIESA-N -1 0 187.195 -0.388 20 0 ABADRM COC[C@@H](NC(=O)C(=O)[O-])C1CC1 379383609 538379397 /nfs/dbraw/zinc/37/93/97/538379397.db2.gz GIIAZPOATMYSIE-ZCFIWIBFSA-N -1 0 187.195 -0.388 20 0 ABADRM CC(C)(CCO)CNC(=O)C(=O)[O-] 379387750 538381566 /nfs/dbraw/zinc/38/15/66/538381566.db2.gz IDLNVTAPVQRKBY-UHFFFAOYSA-N -1 0 189.211 -0.404 20 0 ABADRM COC(C)(C)CN(C)C(=O)C(=O)[O-] 379394194 538387093 /nfs/dbraw/zinc/38/70/93/538387093.db2.gz WQWHKSPQCPNUOT-UHFFFAOYSA-N -1 0 189.211 -0.046 20 0 ABADRM C[C@H](CNC(=O)C(=O)[O-])C[C@@H](C)O 379404144 538395707 /nfs/dbraw/zinc/39/57/07/538395707.db2.gz QYAZJWPLMBZTAM-NTSWFWBYSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@H](O)C[C@H](C)CNC(=O)C(=O)[O-] 379404147 538395884 /nfs/dbraw/zinc/39/58/84/538395884.db2.gz QYAZJWPLMBZTAM-WDSKDSINSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@H](CN=c1nn[n-]n1C)OC 379404949 538395990 /nfs/dbraw/zinc/39/59/90/538395990.db2.gz SEGXFALALRPJSK-ZCFIWIBFSA-N -1 0 185.231 -0.531 20 0 ABADRM CC[C@@H](CN=c1nn[n-]n1C)OC 379404948 538396658 /nfs/dbraw/zinc/39/66/58/538396658.db2.gz SEGXFALALRPJSK-LURJTMIESA-N -1 0 185.231 -0.531 20 0 ABADRM C[C@H](O)C[C@@H](C)CNC(=O)C(=O)[O-] 379404146 538396639 /nfs/dbraw/zinc/39/66/39/538396639.db2.gz QYAZJWPLMBZTAM-RITPCOANSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@@H](O)C[C@@H](C)CNC(=O)C(=O)[O-] 379404145 538397114 /nfs/dbraw/zinc/39/71/14/538397114.db2.gz QYAZJWPLMBZTAM-PHDIDXHHSA-N -1 0 189.211 -0.406 20 0 ABADRM CC(=O)NCCCN=c1[n-]nc(C)o1 379576653 538417276 /nfs/dbraw/zinc/41/72/76/538417276.db2.gz ANNSIZZCDNFFDT-UHFFFAOYSA-N -1 0 198.226 -0.262 20 0 ABADRM CC(C)OCCCN=c1nn[n-]n1C 379633103 538424775 /nfs/dbraw/zinc/42/47/75/538424775.db2.gz PNIRPWIPDIONJM-UHFFFAOYSA-N -1 0 199.258 -0.141 20 0 ABADRM OCC(CO)N=c1[n-]nc(C2CC2)o1 379629854 538425100 /nfs/dbraw/zinc/42/51/00/538425100.db2.gz MKOVHMHEWUIVMZ-UHFFFAOYSA-N -1 0 199.210 -0.866 20 0 ABADRM OC[C@H](O)CN=c1[n-]nc(C2CC2)o1 379645369 538425101 /nfs/dbraw/zinc/42/51/01/538425101.db2.gz XSOQPFWPWJCSDW-ZCFIWIBFSA-N -1 0 199.210 -0.866 20 0 ABADRM OC[C@@H](O)CN=c1[n-]nc(C2CC2)o1 379645364 538425422 /nfs/dbraw/zinc/42/54/22/538425422.db2.gz XSOQPFWPWJCSDW-LURJTMIESA-N -1 0 199.210 -0.866 20 0 ABADRM CC[C@@H](OC)C(=O)NCC(=O)[O-] 388388388 538431525 /nfs/dbraw/zinc/43/15/25/538431525.db2.gz AJRAODLEPVTHIN-RXMQYKEDSA-N -1 0 175.184 -0.388 20 0 ABADRM CC[C@H](OC)C(=O)NCC(=O)[O-] 388388391 538431879 /nfs/dbraw/zinc/43/18/79/538431879.db2.gz AJRAODLEPVTHIN-YFKPBYRVSA-N -1 0 175.184 -0.388 20 0 ABADRM CC(C)[C@H](O)CNC(=O)C(=O)[O-] 388424266 538432143 /nfs/dbraw/zinc/43/21/43/538432143.db2.gz JHYPOUUVFVNMSA-RXMQYKEDSA-N -1 0 175.184 -0.796 20 0 ABADRM O=C([O-])CNS(=O)(=O)CCCF 388435156 538432162 /nfs/dbraw/zinc/43/21/62/538432162.db2.gz PNRPXDVPOFIYQF-UHFFFAOYSA-N -1 0 199.203 -0.650 20 0 ABADRM CC(C)[C@@H](O)CNC(=O)C(=O)[O-] 388424267 538432185 /nfs/dbraw/zinc/43/21/85/538432185.db2.gz JHYPOUUVFVNMSA-YFKPBYRVSA-N -1 0 175.184 -0.796 20 0 ABADRM CO[C@@H](C)[C@H](C)NC(=O)C(=O)[O-] 388487949 538432629 /nfs/dbraw/zinc/43/26/29/538432629.db2.gz DTJUTNOJZRVUMK-WHFBIAKZSA-N -1 0 175.184 -0.389 20 0 ABADRM CO[C@H](C)[C@H](C)NC(=O)C(=O)[O-] 388487947 538432983 /nfs/dbraw/zinc/43/29/83/538432983.db2.gz DTJUTNOJZRVUMK-CRCLSJGQSA-N -1 0 175.184 -0.389 20 0 ABADRM CN(C[C@H]1CCOC1)C(=O)C(=O)[O-] 388603727 538434734 /nfs/dbraw/zinc/43/47/34/538434734.db2.gz UEHGSOROVWHXGS-ZCFIWIBFSA-N -1 0 187.195 -0.434 20 0 ABADRM CN(C[C@@H]1CCOC1)C(=O)C(=O)[O-] 388603725 538434847 /nfs/dbraw/zinc/43/48/47/538434847.db2.gz UEHGSOROVWHXGS-LURJTMIESA-N -1 0 187.195 -0.434 20 0 ABADRM CC[C@H](C)[C@@H](O)CNC(=O)C(=O)[O-] 388697681 538436147 /nfs/dbraw/zinc/43/61/47/538436147.db2.gz MLKUFWARZQMIHQ-WDSKDSINSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@@H](C)[C@@H](O)CNC(=O)C(=O)[O-] 388697680 538436154 /nfs/dbraw/zinc/43/61/54/538436154.db2.gz MLKUFWARZQMIHQ-RITPCOANSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@@H](C)[C@H](O)CNC(=O)C(=O)[O-] 388697679 538436094 /nfs/dbraw/zinc/43/60/94/538436094.db2.gz MLKUFWARZQMIHQ-PHDIDXHHSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@H](C)[C@H](O)CNC(=O)C(=O)[O-] 388697678 538436164 /nfs/dbraw/zinc/43/61/64/538436164.db2.gz MLKUFWARZQMIHQ-NTSWFWBYSA-N -1 0 189.211 -0.406 20 0 ABADRM COC[C@@H](C)C(=O)N(C)CC(=O)[O-] 388782843 538437020 /nfs/dbraw/zinc/43/70/20/538437020.db2.gz JUSCQWLOGMTKEN-ZCFIWIBFSA-N -1 0 189.211 -0.188 20 0 ABADRM COC[C@H](C)C(=O)N(C)CC(=O)[O-] 388782842 538437270 /nfs/dbraw/zinc/43/72/70/538437270.db2.gz JUSCQWLOGMTKEN-LURJTMIESA-N -1 0 189.211 -0.188 20 0 ABADRM CC(=O)Nc1c[nH]nc1-c1nnn[n-]1 1573548020 946842809 /nfs/dbraw/zinc/84/28/09/946842809.db2.gz BHMFGCZEOOVGLJ-UHFFFAOYSA-N -1 0 193.170 -0.452 20 0 ABADRM O=C([O-])CCC(=O)OCCO 5178469 948767273 /nfs/dbraw/zinc/76/72/73/948767273.db2.gz DPIASIXITIGMOO-UHFFFAOYSA-N -1 0 162.141 -0.613 20 0 ABADRM C[C@@]1(NCCC(=O)[O-])CCOC1=O 5120966 948768027 /nfs/dbraw/zinc/76/80/27/948768027.db2.gz PRKZOYVZAVPHPY-MRVPVSSYSA-N -1 0 187.195 -0.244 20 0 ABADRM C[C@]1(NCCC(=O)[O-])CCOC1=O 6442144 948770046 /nfs/dbraw/zinc/77/00/46/948770046.db2.gz PRKZOYVZAVPHPY-QMMMGPOBSA-N -1 0 187.195 -0.244 20 0 ABADRM O=C([O-])CCCC(=O)Nn1cnnc1 6343136 948770712 /nfs/dbraw/zinc/77/07/12/948770712.db2.gz VMUQCTXHJLOGFO-UHFFFAOYSA-N -1 0 198.182 -0.397 20 0 ABADRM C[C@H]([NH2+][C@@H](C)C(=O)[O-])C(=O)[O-] 901667 948771955 /nfs/dbraw/zinc/77/19/55/948771955.db2.gz FIOHTMQGSFVHEZ-IMJSIDKUSA-N -1 0 161.157 -0.478 20 0 endogenous,in-man ABADRM CNC(=O)CS[C@@H](C)C(=O)[O-] 19424695 948786210 /nfs/dbraw/zinc/78/62/10/948786210.db2.gz NYDQVXKUIPTAHS-BYPYZUCNSA-N -1 0 177.225 -0.061 20 0 ABADRM C[C@@H]1CN(CC(=O)[O-])CCO1 20020516 948790503 /nfs/dbraw/zinc/79/05/03/948790503.db2.gz JIZCPJRPMZZYOW-ZCFIWIBFSA-N -1 0 159.185 -0.208 20 0 ABADRM CON(C)CC(=O)[O-] 20441331 948793182 /nfs/dbraw/zinc/79/31/82/948793182.db2.gz DCFDMAYCVGONND-UHFFFAOYSA-N -1 0 119.120 -0.436 20 0 ABADRM CC(=O)CCC(=O)N[C@H](C)C(=O)[O-] 33432799 948799401 /nfs/dbraw/zinc/79/94/01/948799401.db2.gz SXSYXXZBHDBHPV-ZCFIWIBFSA-N -1 0 187.195 -0.055 20 0 ABADRM CC(=O)CCC(=O)NCC(=O)[O-] 33432723 948800005 /nfs/dbraw/zinc/80/00/05/948800005.db2.gz OQLMQLRGHLJCKY-UHFFFAOYSA-N -1 0 173.168 -0.444 20 0 ABADRM O=C([O-])CCC(=O)NN1CCCC1 34491451 948803967 /nfs/dbraw/zinc/80/39/67/948803967.db2.gz QXFBANIPKREOBY-UHFFFAOYSA-N -1 0 186.211 -0.022 20 0 ABADRM CN(C(=O)C(=O)[O-])C1CCOCC1 36322095 948814199 /nfs/dbraw/zinc/81/41/99/948814199.db2.gz OVMHNLQGSGDWQL-UHFFFAOYSA-N -1 0 187.195 -0.292 20 0 ABADRM O=C([O-])CCC(=O)OCCCO 38880713 948852357 /nfs/dbraw/zinc/85/23/57/948852357.db2.gz GFYOTEDFZWPXJQ-UHFFFAOYSA-N -1 0 176.168 -0.223 20 0 ABADRM CN(CCO)C(=O)C1(C(=O)[O-])CC1 50291291 948918930 /nfs/dbraw/zinc/91/89/30/948918930.db2.gz AHXNXEOASSNOCX-UHFFFAOYSA-N -1 0 187.195 -0.698 20 0 ABADRM CC[C@@H](O)CC(=O)N(C)CC(=O)[O-] 1589574001 948925965 /nfs/dbraw/zinc/92/59/65/948925965.db2.gz RTYGQSQZCLWLTR-ZCFIWIBFSA-N -1 0 189.211 -0.310 20 0 ABADRM CC[C@H](O)CC(=O)N(C)CC(=O)[O-] 1589574000 948926095 /nfs/dbraw/zinc/92/60/95/948926095.db2.gz RTYGQSQZCLWLTR-LURJTMIESA-N -1 0 189.211 -0.310 20 0 ABADRM CC[C@H](O)CC(=O)NCCC(=O)[O-] 1589575610 948943716 /nfs/dbraw/zinc/94/37/16/948943716.db2.gz KRNLETANHKCNMW-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM CC[C@@H](O)CC(=O)NCCC(=O)[O-] 1589575611 948943888 /nfs/dbraw/zinc/94/38/88/948943888.db2.gz KRNLETANHKCNMW-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM O=C([O-])[C@@H]1CC[C@H]1C(=O)NO 60261267 948944669 /nfs/dbraw/zinc/94/46/69/948944669.db2.gz AUQHDSGQIIPAKY-QWWZWVQMSA-N -1 0 159.141 -0.397 20 0 ABADRM CC[C@@H](O)CC(=O)NCC(=O)[O-] 1589576370 948956157 /nfs/dbraw/zinc/95/61/57/948956157.db2.gz OZWCSQJKVIFKSB-RXMQYKEDSA-N -1 0 175.184 -0.652 20 0 ABADRM CC[C@H](O)CC(=O)NCC(=O)[O-] 1589576371 948956494 /nfs/dbraw/zinc/95/64/94/948956494.db2.gz OZWCSQJKVIFKSB-YFKPBYRVSA-N -1 0 175.184 -0.652 20 0 ABADRM CN(C)C(=O)c1cc(C(=O)[O-])n[nH]1 67172948 948970514 /nfs/dbraw/zinc/97/05/14/948970514.db2.gz PMOMEZIVAFLSTA-UHFFFAOYSA-N -1 0 183.167 -0.190 20 0 ABADRM Cc1nonc1CN[C@@H](C)C(=O)[O-] 69795452 948974040 /nfs/dbraw/zinc/97/40/40/948974040.db2.gz XKUANRCWAIFFML-YFKPBYRVSA-N -1 0 185.183 -0.059 20 0 ABADRM Cc1nonc1CN[C@H](C)C(=O)[O-] 69795454 948975256 /nfs/dbraw/zinc/97/52/56/948975256.db2.gz XKUANRCWAIFFML-RXMQYKEDSA-N -1 0 185.183 -0.059 20 0 ABADRM Cc1n[nH]cc1C(=O)NCCC(=O)[O-] 70705569 541302735 /nfs/dbraw/zinc/30/27/35/541302735.db2.gz BJZRSWHKTXKCQG-UHFFFAOYSA-N -1 0 197.194 -0.077 20 0 ABADRM Cc1n[nH]cc1C(=O)N(C)CC(=O)[O-] 70705579 541302922 /nfs/dbraw/zinc/30/29/22/541302922.db2.gz YYKWTZJBEOOZCF-UHFFFAOYSA-N -1 0 197.194 -0.125 20 0 ABADRM CC(C)CS(=O)(=O)NCC(=O)[O-] 70711922 541302938 /nfs/dbraw/zinc/30/29/38/541302938.db2.gz NRHAGDWUROSADJ-UHFFFAOYSA-N -1 0 195.240 -0.354 20 0 ABADRM O=C([O-])c1noc(-c2cn[nH]n2)n1 87601931 541303834 /nfs/dbraw/zinc/30/38/34/541303834.db2.gz ZQKUHRNLDLJTAF-UHFFFAOYSA-N -1 0 181.111 -0.447 20 0 ABADRM O=S([O-])CCCO 142352508 541305387 /nfs/dbraw/zinc/30/53/87/541305387.db2.gz VNCNBWONHSXSAT-UHFFFAOYSA-N -1 0 124.161 -0.410 20 0 ABADRM CC(C)OCC(=O)N(C)CC(=O)[O-] 157656867 541308688 /nfs/dbraw/zinc/30/86/88/541308688.db2.gz BHBPCHURYVDFHT-UHFFFAOYSA-N -1 0 189.211 -0.046 20 0 ABADRM O=C1[N-]S(=O)(=O)c2cccnc21 204608558 541315803 /nfs/dbraw/zinc/31/58/03/541315803.db2.gz QSASMMZWKKZWNJ-UHFFFAOYSA-N -1 0 184.176 -0.486 20 0 ABADRM C[C@@H](C(=O)[O-])n1cc([C@@H](C)O)nn1 72155409 948993792 /nfs/dbraw/zinc/99/37/92/948993792.db2.gz DJTGOBAEPQVYTL-CRCLSJGQSA-N -1 0 185.183 -0.023 20 0 ABADRM C[C@H](O)c1cn([C@@H](C)C(=O)[O-])nn1 72155410 948993944 /nfs/dbraw/zinc/99/39/44/948993944.db2.gz DJTGOBAEPQVYTL-WHFBIAKZSA-N -1 0 185.183 -0.023 20 0 ABADRM C[C@H](C(=O)[O-])n1cc(N)c(C(N)=O)n1 229732324 541320440 /nfs/dbraw/zinc/32/04/40/541320440.db2.gz XOAICGDZJPAVDT-GSVOUGTGSA-N -1 0 198.182 -0.790 20 0 ABADRM C[C@@H](C(=O)[O-])n1cc(N)c(C(N)=O)n1 229732317 541320325 /nfs/dbraw/zinc/32/03/25/541320325.db2.gz XOAICGDZJPAVDT-VKHMYHEASA-N -1 0 198.182 -0.790 20 0 ABADRM C[C@H](O)Cc1cn([C@@H](C)C(=O)[O-])nn1 72187111 948995129 /nfs/dbraw/zinc/99/51/29/948995129.db2.gz IIWBAOVFUWAQHC-WDSKDSINSA-N -1 0 199.210 -0.153 20 0 ABADRM C[C@@H](C(=O)[O-])n1cc(C[C@@H](C)O)nn1 72155423 948995952 /nfs/dbraw/zinc/99/59/52/948995952.db2.gz IIWBAOVFUWAQHC-RITPCOANSA-N -1 0 199.210 -0.153 20 0 ABADRM CC[C@@H](OC(=O)c1cn[nH]n1)C(=O)[O-] 1589579365 948998394 /nfs/dbraw/zinc/99/83/94/948998394.db2.gz RJPOVVDVHIXSEL-RXMQYKEDSA-N -1 0 199.166 -0.175 20 0 ABADRM CC[C@H](OC(=O)c1cn[nH]n1)C(=O)[O-] 1589579367 948999071 /nfs/dbraw/zinc/99/90/71/948999071.db2.gz RJPOVVDVHIXSEL-YFKPBYRVSA-N -1 0 199.166 -0.175 20 0 ABADRM Cn1nccc1-c1cc(=O)n(C)[n-]1 234327765 541325172 /nfs/dbraw/zinc/32/51/72/541325172.db2.gz BLVGFVYTZLAEEQ-UHFFFAOYSA-N -1 0 178.195 -0.014 20 0 ABADRM O=C1NCCN1CC(F)(F)C(=O)[O-] 307739668 541332211 /nfs/dbraw/zinc/33/22/11/541332211.db2.gz ZHOIEZZWTWEZSR-UHFFFAOYSA-N -1 0 194.137 -0.269 20 0 ABADRM O=C([O-])C(=O)NCCCOC(F)F 379372607 541338858 /nfs/dbraw/zinc/33/88/58/541338858.db2.gz JTJWPOYXFCWIRQ-UHFFFAOYSA-N -1 0 197.137 -0.184 20 0 ABADRM Cc1ncncc1C(=O)NCC(=O)[O-] 82245046 949015321 /nfs/dbraw/zinc/01/53/21/949015321.db2.gz DZLXFDCYKFWJIT-UHFFFAOYSA-N -1 0 195.178 -0.401 20 0 ABADRM C[C@@H](CCO)CNC(=O)C(=O)[O-] 388368259 541341423 /nfs/dbraw/zinc/34/14/23/541341423.db2.gz AXSUWMIJVXAANG-YFKPBYRVSA-N -1 0 175.184 -0.794 20 0 ABADRM O=C([O-])CNC(=O)c1cccnn1 82245660 949017233 /nfs/dbraw/zinc/01/72/33/949017233.db2.gz YEKWGCQEVMKVAU-UHFFFAOYSA-N -1 0 181.151 -0.709 20 0 ABADRM C[C@H](CCO)CNC(=O)C(=O)[O-] 388368257 541342369 /nfs/dbraw/zinc/34/23/69/541342369.db2.gz AXSUWMIJVXAANG-RXMQYKEDSA-N -1 0 175.184 -0.794 20 0 ABADRM CN(CCn1cccn1)C(=O)C(=O)[O-] 389317963 541343588 /nfs/dbraw/zinc/34/35/88/541343588.db2.gz QUPCGGRDFUGLQD-UHFFFAOYSA-N -1 0 197.194 -0.574 20 0 ABADRM O=C([O-])C(=O)N1CCn2cccc2C1 83885318 949035511 /nfs/dbraw/zinc/03/55/11/949035511.db2.gz JSMQURXZZWDPIL-UHFFFAOYSA-N -1 0 194.190 -0.085 20 0 ABADRM COC[C@@H]1CCCN1C(=O)C(=O)[O-] 83904158 949036116 /nfs/dbraw/zinc/03/61/16/949036116.db2.gz PYXWQGDRRCQYJW-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM Cn1cccc1CNC(=O)C(=O)[O-] 83884017 949036438 /nfs/dbraw/zinc/03/64/38/949036438.db2.gz QWIFTRNGQFSNLM-UHFFFAOYSA-N -1 0 182.179 -0.274 20 0 ABADRM Cn1ccc(CNC(=O)C(=O)[O-])c1 83886442 949036920 /nfs/dbraw/zinc/03/69/20/949036920.db2.gz QWZICZHFLLSMIP-UHFFFAOYSA-N -1 0 182.179 -0.274 20 0 ABADRM COC[C@H]1CCCN1C(=O)C(=O)[O-] 83904159 949036940 /nfs/dbraw/zinc/03/69/40/949036940.db2.gz PYXWQGDRRCQYJW-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM O=C([O-])C(=O)NCc1ccc[nH]1 83884063 949037068 /nfs/dbraw/zinc/03/70/68/949037068.db2.gz UJUFPBVBXZGLOJ-UHFFFAOYSA-N -1 0 168.152 -0.285 20 0 ABADRM Cc1noc(CCNC(=O)C(=O)[O-])n1 83928329 949037772 /nfs/dbraw/zinc/03/77/72/949037772.db2.gz KSKBPNLKOVLLCK-UHFFFAOYSA-N -1 0 199.166 -0.879 20 0 ABADRM CC(=O)C1CCN(C(=O)C(=O)[O-])CC1 83930107 949038343 /nfs/dbraw/zinc/03/83/43/949038343.db2.gz JOVRXTKGKAVPLO-UHFFFAOYSA-N -1 0 199.206 -0.101 20 0 ABADRM CCc1ncc(CNC(=O)C(=O)[O-])o1 83930070 949039669 /nfs/dbraw/zinc/03/96/69/949039669.db2.gz AZCQMPQBFKMVLA-UHFFFAOYSA-N -1 0 198.178 -0.062 20 0 ABADRM C[C@@H]1CN(CC(=O)[O-])CC(=O)N1C 108339160 949215153 /nfs/dbraw/zinc/21/51/53/949215153.db2.gz GEAQVFDHBOJQBY-ZCFIWIBFSA-N -1 0 186.211 -0.767 20 0 ABADRM C[C@H]1CN(CC(=O)[O-])CC(=O)N1C 108339162 949215949 /nfs/dbraw/zinc/21/59/49/949215949.db2.gz GEAQVFDHBOJQBY-LURJTMIESA-N -1 0 186.211 -0.767 20 0 ABADRM C[C@@H]1CN(C)C(=O)CN1CC(=O)[O-] 108339154 949216359 /nfs/dbraw/zinc/21/63/59/949216359.db2.gz HCEIKUIJNQTGKV-ZCFIWIBFSA-N -1 0 186.211 -0.767 20 0 ABADRM CCN1CCN(CC(=O)[O-])CC1=O 108339164 949217051 /nfs/dbraw/zinc/21/70/51/949217051.db2.gz XKTUEEAEDSRFPN-UHFFFAOYSA-N -1 0 186.211 -0.765 20 0 ABADRM C[C@H]1CN(C)C(=O)CN1CC(=O)[O-] 108339157 949217241 /nfs/dbraw/zinc/21/72/41/949217241.db2.gz HCEIKUIJNQTGKV-LURJTMIESA-N -1 0 186.211 -0.767 20 0 ABADRM O=C([O-])COCC(=O)N1CCC1 135901320 949336191 /nfs/dbraw/zinc/33/61/91/949336191.db2.gz OSIOEFKRUYTTFK-UHFFFAOYSA-N -1 0 173.168 -0.680 20 0 ABADRM CC(=O)NCC(=O)O[C@H](C)C(=O)[O-] 137730484 949339320 /nfs/dbraw/zinc/33/93/20/949339320.db2.gz HTZLJNNVXABVAP-SCSAIBSYSA-N -1 0 189.167 -0.861 20 0 ABADRM CC(=O)NCC(=O)O[C@@H](C)C(=O)[O-] 137730402 949339710 /nfs/dbraw/zinc/33/97/10/949339710.db2.gz HTZLJNNVXABVAP-BYPYZUCNSA-N -1 0 189.167 -0.861 20 0 ABADRM CC(=O)COC(=O)CCC(=O)[O-] 139935918 949344452 /nfs/dbraw/zinc/34/44/52/949344452.db2.gz DYIAVHVWAFGLCS-UHFFFAOYSA-N -1 0 174.152 -0.017 20 0 ABADRM CO[C@H](C)C(=O)OCC(=O)[O-] 147635802 949353938 /nfs/dbraw/zinc/35/39/38/949353938.db2.gz JFLXXQZZJJSDRB-SCSAIBSYSA-N -1 0 162.141 -0.351 20 0 ABADRM CO[C@@H](C)C(=O)OCC(=O)[O-] 147635604 949354285 /nfs/dbraw/zinc/35/42/85/949354285.db2.gz JFLXXQZZJJSDRB-BYPYZUCNSA-N -1 0 162.141 -0.351 20 0 ABADRM Nc1cccnc1C(=O)NCC(=O)[O-] 157700484 949365202 /nfs/dbraw/zinc/36/52/02/949365202.db2.gz JRKGEAKCJRTRIU-UHFFFAOYSA-N -1 0 195.178 -0.522 20 0 ABADRM O=C([O-])Cn1cc(CCCO)nn1 163597903 949397640 /nfs/dbraw/zinc/39/76/40/949397640.db2.gz FIYBVBMETXPEED-UHFFFAOYSA-N -1 0 185.183 -0.712 20 0 ABADRM C[C@H](CO)NC(=O)[C@@H](C)C(=O)[O-] 165468069 949427773 /nfs/dbraw/zinc/42/77/73/949427773.db2.gz WDRAXACIHSOJRL-RFZPGFLSSA-N -1 0 175.184 -0.796 20 0 ABADRM C[C@H](O)CN(C)C(=O)[C@H](C)C(=O)[O-] 165521090 949427968 /nfs/dbraw/zinc/42/79/68/949427968.db2.gz OEUYSTDNTSWEEX-WDSKDSINSA-N -1 0 189.211 -0.454 20 0 ABADRM C[C@@H](CO)NC(=O)[C@H](C)C(=O)[O-] 165468189 949428154 /nfs/dbraw/zinc/42/81/54/949428154.db2.gz WDRAXACIHSOJRL-WHFBIAKZSA-N -1 0 175.184 -0.796 20 0 ABADRM C[C@H](O)CN(C)C(=O)[C@@H](C)C(=O)[O-] 165520843 949428423 /nfs/dbraw/zinc/42/84/23/949428423.db2.gz OEUYSTDNTSWEEX-NTSWFWBYSA-N -1 0 189.211 -0.454 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N[C@H](C)CO 165468311 949428496 /nfs/dbraw/zinc/42/84/96/949428496.db2.gz WDRAXACIHSOJRL-UHNVWZDZSA-N -1 0 175.184 -0.796 20 0 ABADRM C[C@@H](CO)NC(=O)[C@@H](C)C(=O)[O-] 165467948 949428695 /nfs/dbraw/zinc/42/86/95/949428695.db2.gz WDRAXACIHSOJRL-CRCLSJGQSA-N -1 0 175.184 -0.796 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)NC(C)(C)CO 165465694 949428760 /nfs/dbraw/zinc/42/87/60/949428760.db2.gz KRRQNICYXVUUKM-RXMQYKEDSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N(C)C[C@@H](C)O 165521225 949429276 /nfs/dbraw/zinc/42/92/76/949429276.db2.gz OEUYSTDNTSWEEX-RITPCOANSA-N -1 0 189.211 -0.454 20 0 ABADRM C[C@@H](O)CN(C)C(=O)[C@@H](C)C(=O)[O-] 165520963 949429672 /nfs/dbraw/zinc/42/96/72/949429672.db2.gz OEUYSTDNTSWEEX-PHDIDXHHSA-N -1 0 189.211 -0.454 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)NC(C)(C)CO 165465583 949430226 /nfs/dbraw/zinc/43/02/26/949430226.db2.gz KRRQNICYXVUUKM-YFKPBYRVSA-N -1 0 189.211 -0.406 20 0 ABADRM CN(CC(=O)[O-])c1cc(=O)[nH]cn1 165603499 949433023 /nfs/dbraw/zinc/43/30/23/949433023.db2.gz IRCXKQKEHIZLJC-UHFFFAOYSA-N -1 0 183.167 -0.709 20 0 ABADRM C[C@@H](CO)N(C)C(=O)[C@@H](C)C(=O)[O-] 165663365 949436350 /nfs/dbraw/zinc/43/63/50/949436350.db2.gz CAHYHNVQOWQZEY-NTSWFWBYSA-N -1 0 189.211 -0.454 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)N1CCCO1 165654210 949436716 /nfs/dbraw/zinc/43/67/16/949436716.db2.gz UWNTWIMLGGUBOJ-RXMQYKEDSA-N -1 0 173.168 -0.129 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N(C)[C@@H](C)CO 165663615 949436747 /nfs/dbraw/zinc/43/67/47/949436747.db2.gz CAHYHNVQOWQZEY-WDSKDSINSA-N -1 0 189.211 -0.454 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N1CCCO1 165654086 949436891 /nfs/dbraw/zinc/43/68/91/949436891.db2.gz UWNTWIMLGGUBOJ-YFKPBYRVSA-N -1 0 173.168 -0.129 20 0 ABADRM COCCOC(=O)NCC(=O)[O-] 202295795 949525920 /nfs/dbraw/zinc/52/59/20/949525920.db2.gz PIPRCQPALXLVBV-UHFFFAOYSA-N -1 0 177.156 -0.556 20 0 ABADRM CC[C@H](C)[C@H](NC(=O)CO)C(=O)[O-] 220172004 949558740 /nfs/dbraw/zinc/55/87/40/949558740.db2.gz GZDFDBDCSKIATG-FSPLSTOPSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)NO 223994757 949568422 /nfs/dbraw/zinc/56/84/22/949568422.db2.gz CDTZLOWTBFKKMG-UWTATZPHSA-N -1 0 133.103 -0.788 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)NO 223994703 949569976 /nfs/dbraw/zinc/56/99/76/949569976.db2.gz CDTZLOWTBFKKMG-REOHCLBHSA-N -1 0 133.103 -0.788 20 0 ABADRM CCC[C@@H](O)CCNC(=O)C(=O)[O-] 1589634217 949589197 /nfs/dbraw/zinc/58/91/97/949589197.db2.gz MWOPOUNVCRQFAA-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM CCC[C@H](O)CCNC(=O)C(=O)[O-] 1589634215 949589369 /nfs/dbraw/zinc/58/93/69/949589369.db2.gz MWOPOUNVCRQFAA-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM O=C([O-])CCCC(=O)N1CC(O)C1 227234916 949594744 /nfs/dbraw/zinc/59/47/44/949594744.db2.gz LASUDZUZZOOXNC-UHFFFAOYSA-N -1 0 187.195 -0.556 20 0 ABADRM CC1(NC(=O)COCC(=O)[O-])CC1 228831710 949639122 /nfs/dbraw/zinc/63/91/22/949639122.db2.gz SYGIWNMQPIKCED-UHFFFAOYSA-N -1 0 187.195 -0.244 20 0 ABADRM CC[C@H](O)c1cn(CC(=O)[O-])nn1 229571800 949657320 /nfs/dbraw/zinc/65/73/20/949657320.db2.gz BXWHUVOABCCPPC-LURJTMIESA-N -1 0 185.183 -0.194 20 0 ABADRM CC[C@@H](O)c1cn(CC(=O)[O-])nn1 229571793 949657400 /nfs/dbraw/zinc/65/74/00/949657400.db2.gz BXWHUVOABCCPPC-ZCFIWIBFSA-N -1 0 185.183 -0.194 20 0 ABADRM CC[C@H](O)CNC(=O)CCC(=O)[O-] 229960653 949663765 /nfs/dbraw/zinc/66/37/65/949663765.db2.gz MPYBTKUDYMAPBP-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM O=C([O-])C1=NO[C@H](C(=O)NC2CC2)C1 230755161 949691245 /nfs/dbraw/zinc/69/12/45/949691245.db2.gz DGHGCZCUSPMBJB-LURJTMIESA-N -1 0 198.178 -0.506 20 0 ABADRM O=C([O-])C1=NO[C@@H](C(=O)NC2CC2)C1 230755159 949691299 /nfs/dbraw/zinc/69/12/99/949691299.db2.gz DGHGCZCUSPMBJB-ZCFIWIBFSA-N -1 0 198.178 -0.506 20 0 ABADRM CN(C)C(=O)[C@@H]1CC(C(=O)[O-])=NO1 230756401 949696697 /nfs/dbraw/zinc/69/66/97/949696697.db2.gz FFVHWNHIXIABOM-YFKPBYRVSA-N -1 0 186.167 -0.696 20 0 ABADRM CN(C)C(=O)[C@H]1CC(C(=O)[O-])=NO1 230756404 949697290 /nfs/dbraw/zinc/69/72/90/949697290.db2.gz FFVHWNHIXIABOM-RXMQYKEDSA-N -1 0 186.167 -0.696 20 0 ABADRM Cn1nccc1CCNC(=O)C(=O)[O-] 231468931 949750632 /nfs/dbraw/zinc/75/06/32/949750632.db2.gz PNWRZBZOPYFIDG-UHFFFAOYSA-N -1 0 197.194 -0.837 20 0 ABADRM C[C@]1(O)CCN(C(=O)C(=O)[O-])C1 231459380 949750992 /nfs/dbraw/zinc/75/09/92/949750992.db2.gz FRUOULPPYBHXOB-ZETCQYMHSA-N -1 0 173.168 -0.946 20 0 ABADRM C[C@@]1(O)CCN(C(=O)C(=O)[O-])C1 231459353 949751690 /nfs/dbraw/zinc/75/16/90/949751690.db2.gz FRUOULPPYBHXOB-SSDOTTSWSA-N -1 0 173.168 -0.946 20 0 ABADRM CO[C@H]1CC[C@@H](NC(=O)C(=O)[O-])C1 234819020 949835790 /nfs/dbraw/zinc/83/57/90/949835790.db2.gz XXBVHXPVXHSYHX-RITPCOANSA-N -1 0 187.195 -0.245 20 0 ABADRM CO[C@@H]1CC[C@@H](NC(=O)C(=O)[O-])C1 234843147 949835962 /nfs/dbraw/zinc/83/59/62/949835962.db2.gz XXBVHXPVXHSYHX-PHDIDXHHSA-N -1 0 187.195 -0.245 20 0 ABADRM CO[C@H]1CC[C@H](NC(=O)C(=O)[O-])C1 234836771 949836279 /nfs/dbraw/zinc/83/62/79/949836279.db2.gz XXBVHXPVXHSYHX-WDSKDSINSA-N -1 0 187.195 -0.245 20 0 ABADRM CO[C@@H]1CC[C@H](NC(=O)C(=O)[O-])C1 234859005 949839927 /nfs/dbraw/zinc/83/99/27/949839927.db2.gz XXBVHXPVXHSYHX-NTSWFWBYSA-N -1 0 187.195 -0.245 20 0 ABADRM O=C([O-])c1cnn(CC2OCCO2)c1 1595272713 949848513 /nfs/dbraw/zinc/84/85/13/949848513.db2.gz QWDDZQYFDJXCSA-UHFFFAOYSA-N -1 0 198.178 -0.046 20 0 ABADRM O=C1C[C@@H]2CC[C@H](C1)N2C(=O)C(=O)[O-] 1595281806 949977583 /nfs/dbraw/zinc/97/75/83/949977583.db2.gz CONCTAVYZSNICQ-OLQVQODUSA-N -1 0 197.190 -0.207 20 0 ABADRM C[C@@H](O)C(=O)N1CC[C@H](C(=O)[O-])C1 238417146 950000860 /nfs/dbraw/zinc/00/08/60/950000860.db2.gz FPPDVHXWIRSXHD-RITPCOANSA-N -1 0 187.195 -0.700 20 0 ABADRM N#CCCNC(=O)NCCC(=O)[O-] 242607880 950000995 /nfs/dbraw/zinc/00/09/95/950000995.db2.gz CLINJZXYICRGDQ-UHFFFAOYSA-N -1 0 185.183 -0.326 20 0 ABADRM C[C@@H](O)CNC(=O)NCCC(=O)[O-] 243082742 950002115 /nfs/dbraw/zinc/00/21/15/950002115.db2.gz IRSFPKAXZNLVQI-RXMQYKEDSA-N -1 0 190.199 -0.859 20 0 ABADRM C[C@H](O)CNC(=O)NCCC(=O)[O-] 243082743 950002361 /nfs/dbraw/zinc/00/23/61/950002361.db2.gz IRSFPKAXZNLVQI-YFKPBYRVSA-N -1 0 190.199 -0.859 20 0 ABADRM CCC[C@H](O)C(=O)N[C@@H](C)C(=O)[O-] 1589686475 950078776 /nfs/dbraw/zinc/07/87/76/950078776.db2.gz IGLZOMIVETUDNU-WDSKDSINSA-N -1 0 189.211 -0.263 20 0 ABADRM CCC[C@H](O)C(=O)OCC(=O)[O-] 1589686621 950081862 /nfs/dbraw/zinc/08/18/62/950081862.db2.gz QXKJLYKNPKFQLK-YFKPBYRVSA-N -1 0 176.168 -0.225 20 0 ABADRM CCC[C@H](O)C(=O)NCCC(=O)[O-] 1589686674 950084321 /nfs/dbraw/zinc/08/43/21/950084321.db2.gz UKORZIQVRUYVAB-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM O=Cc1cc(C(=O)NCC(=O)[O-])co1 1595295320 950117684 /nfs/dbraw/zinc/11/76/84/950117684.db2.gz DFWDSXOAPGHAGC-UHFFFAOYSA-N -1 0 197.146 -0.094 20 0 ABADRM CCCc1nnnn1CC(=O)C(=O)[O-] 1589693537 950147209 /nfs/dbraw/zinc/14/72/09/950147209.db2.gz WFUWXKNPHUKMGQ-UHFFFAOYSA-N -1 0 198.182 -0.721 20 0 ABADRM CCN(OC)C(=O)[C@H](OC)C(=O)[O-] 1589739535 950558297 /nfs/dbraw/zinc/55/82/97/950558297.db2.gz UDMVFUSXKVDBLS-YFKPBYRVSA-N -1 0 191.183 -0.504 20 0 ABADRM CCN(OC)C(=O)[C@@H](OC)C(=O)[O-] 1589739534 950558587 /nfs/dbraw/zinc/55/85/87/950558587.db2.gz UDMVFUSXKVDBLS-RXMQYKEDSA-N -1 0 191.183 -0.504 20 0 ABADRM CC1(CNC(=O)C(=O)[O-])COC1 306233687 950598555 /nfs/dbraw/zinc/59/85/55/950598555.db2.gz CWIOWVJWZHZOOS-UHFFFAOYSA-N -1 0 173.168 -0.776 20 0 ABADRM O=C([O-])C1=NO[C@@H](C(=O)N2CCC2)C1 306559218 950601217 /nfs/dbraw/zinc/60/12/17/950601217.db2.gz PNBBOEOXUZDPRO-ZCFIWIBFSA-N -1 0 198.178 -0.552 20 0 ABADRM O=C([O-])C1=NO[C@H](C(=O)N2CCC2)C1 306559216 950601250 /nfs/dbraw/zinc/60/12/50/950601250.db2.gz PNBBOEOXUZDPRO-LURJTMIESA-N -1 0 198.178 -0.552 20 0 ABADRM O=C([O-])C(=O)NC1(CO)CCCC1 306867035 950604644 /nfs/dbraw/zinc/60/46/44/950604644.db2.gz OYKANYHCFQZDPK-UHFFFAOYSA-N -1 0 187.195 -0.508 20 0 ABADRM O=C([O-])C(=O)NC[C@@H]1CCC=CO1 307006805 950606509 /nfs/dbraw/zinc/60/65/09/950606509.db2.gz FVWIXYGCNRKXEW-LURJTMIESA-N -1 0 185.179 -0.120 20 0 ABADRM O=C([O-])[C@@H]1CC[C@H]1C(=O)N1CCOC1 307096648 950606831 /nfs/dbraw/zinc/60/68/31/950606831.db2.gz UUXQOJPYEVSDIN-RNFRBKRXSA-N -1 0 199.206 -0.087 20 0 ABADRM O=C([O-])C(=O)NC[C@H]1CCC=CO1 307006807 950606989 /nfs/dbraw/zinc/60/69/89/950606989.db2.gz FVWIXYGCNRKXEW-ZCFIWIBFSA-N -1 0 185.179 -0.120 20 0 ABADRM O=C([O-])C1CN(Cc2cncnc2)C1 307043997 950608484 /nfs/dbraw/zinc/60/84/84/950608484.db2.gz NMAPSVCXDRKOMU-UHFFFAOYSA-N -1 0 193.206 -0.007 20 0 ABADRM CC(C)C1(O)CN(C(=O)C(=O)[O-])C1 307415538 950610392 /nfs/dbraw/zinc/61/03/92/950610392.db2.gz KPPSZDJJABHWJG-UHFFFAOYSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@H](O)C(C)(C)NC(=O)C(=O)[O-] 307514060 950613000 /nfs/dbraw/zinc/61/30/00/950613000.db2.gz GDOMTRFELKAARL-BYPYZUCNSA-N -1 0 175.184 -0.653 20 0 ABADRM Cc1nc([C@@H](C)NC(=O)C(=O)[O-])no1 307682864 950614020 /nfs/dbraw/zinc/61/40/20/950614020.db2.gz SJOFPYRSZPJTGS-GSVOUGTGSA-N -1 0 199.166 -0.360 20 0 ABADRM C[C@@H](O)C(C)(C)NC(=O)C(=O)[O-] 307514064 950614205 /nfs/dbraw/zinc/61/42/05/950614205.db2.gz GDOMTRFELKAARL-SCSAIBSYSA-N -1 0 175.184 -0.653 20 0 ABADRM Cc1nc([C@H](C)NC(=O)C(=O)[O-])no1 307682865 950614296 /nfs/dbraw/zinc/61/42/96/950614296.db2.gz SJOFPYRSZPJTGS-VKHMYHEASA-N -1 0 199.166 -0.360 20 0 ABADRM O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CC(O)C1 307662666 950615543 /nfs/dbraw/zinc/61/55/43/950615543.db2.gz HSDCHQWUUIEHFZ-NKWVEPMBSA-N -1 0 199.206 -0.700 20 0 ABADRM O=C([O-])[C@@H]1CC[C@H]1C(=O)N1CC(O)C1 307662667 950615608 /nfs/dbraw/zinc/61/56/08/950615608.db2.gz HSDCHQWUUIEHFZ-RNFRBKRXSA-N -1 0 199.206 -0.700 20 0 ABADRM O=C([O-])C(=O)NOCC(F)F 307674568 950615854 /nfs/dbraw/zinc/61/58/54/950615854.db2.gz DIELSKANMBDIKW-UHFFFAOYSA-N -1 0 169.083 -0.616 20 0 ABADRM CN(C(=O)C(=O)[O-])[C@@H]1CCC[C@H]1O 307757189 950617598 /nfs/dbraw/zinc/61/75/98/950617598.db2.gz KFKZYXHLOYZFCU-PHDIDXHHSA-N -1 0 187.195 -0.557 20 0 ABADRM CC[C@H](CNC(=O)C(=O)[O-])OC 308153703 950635162 /nfs/dbraw/zinc/63/51/62/950635162.db2.gz NSYWGZWAJPGLIE-RXMQYKEDSA-N -1 0 175.184 -0.388 20 0 ABADRM CC[C@](C)(CCO)NC(=O)C(=O)[O-] 308299284 950635314 /nfs/dbraw/zinc/63/53/14/950635314.db2.gz LATCUFBDYDPKSO-MRVPVSSYSA-N -1 0 189.211 -0.262 20 0 ABADRM O=C([O-])CCC(=O)NCC1COC1 1594995582 951073372 /nfs/dbraw/zinc/07/33/72/951073372.db2.gz MMDWWULIZMPNNT-UHFFFAOYSA-N -1 0 187.195 -0.386 20 0 ABADRM O=C([O-])CCC(=O)N1CCO[C@@H]2C[C@@H]21 1594995675 951074641 /nfs/dbraw/zinc/07/46/41/951074641.db2.gz CDEMSNVPKFDHDI-NKWVEPMBSA-N -1 0 199.206 -0.149 20 0 ABADRM O=C([O-])CCC(=O)N1CCO[C@H]2C[C@H]21 1594995677 951074786 /nfs/dbraw/zinc/07/47/86/951074786.db2.gz CDEMSNVPKFDHDI-RQJHMYQMSA-N -1 0 199.206 -0.149 20 0 ABADRM O=C([O-])CCC(=O)N1CC[C@H]1CO 1594996072 951081495 /nfs/dbraw/zinc/08/14/95/951081495.db2.gz QWRVYYBKNVYSCW-LURJTMIESA-N -1 0 187.195 -0.556 20 0 ABADRM O=C([O-])CCC(=O)N1CC[C@@H]1CO 1594996073 951081611 /nfs/dbraw/zinc/08/16/11/951081611.db2.gz QWRVYYBKNVYSCW-ZCFIWIBFSA-N -1 0 187.195 -0.556 20 0 ABADRM O=C([O-])CCC(=O)N[C@H]1C[C@H](O)C1 1594996626 951087353 /nfs/dbraw/zinc/08/73/53/951087353.db2.gz CHMBQULZDKZATP-IZLXSQMJSA-N -1 0 187.195 -0.509 20 0 ABADRM O=C([O-])CCC(=O)N[C@@H]1CC[C@H]1O 1594996701 951088906 /nfs/dbraw/zinc/08/89/06/951088906.db2.gz KCIBSFPGNVUIBG-PHDIDXHHSA-N -1 0 187.195 -0.509 20 0 ABADRM O=C([O-])CCC(=O)Nn1cccn1 1594997301 951092732 /nfs/dbraw/zinc/09/27/32/951092732.db2.gz IRDYTBKITXZVRI-UHFFFAOYSA-N -1 0 183.167 -0.182 20 0 ABADRM O=C([O-])C1(C(=O)NCCF)CC1 379327613 951163905 /nfs/dbraw/zinc/16/39/05/951163905.db2.gz LMSRRTMXGNJHOC-UHFFFAOYSA-N -1 0 175.159 -0.063 20 0 ABADRM CN(CC(=O)[O-])Cc1cnn(C)n1 379373798 951165374 /nfs/dbraw/zinc/16/53/74/951165374.db2.gz XSIKMWLJILCUFO-UHFFFAOYSA-N -1 0 184.199 -0.669 20 0 ABADRM COCCOC(=O)N(C)CC(=O)[O-] 379373641 951165478 /nfs/dbraw/zinc/16/54/78/951165478.db2.gz LOHDQGOGRIBIHY-UHFFFAOYSA-N -1 0 191.183 -0.214 20 0 ABADRM CCOC(=O)CN(CC)CC(=O)[O-] 381837776 951212891 /nfs/dbraw/zinc/21/28/91/951212891.db2.gz IFXYPXODEAYVPI-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM CCON(CC)C(=O)C(=O)[O-] 1591997137 951263907 /nfs/dbraw/zinc/26/39/07/951263907.db2.gz CEYNOUOSNPPZPP-UHFFFAOYSA-N -1 0 161.157 -0.129 20 0 ABADRM CCON(C)C(=O)C(=O)[O-] 1591997762 951272004 /nfs/dbraw/zinc/27/20/04/951272004.db2.gz QKDHQDGUGAUFDV-UHFFFAOYSA-N -1 0 147.130 -0.519 20 0 ABADRM C/C=C\CNC(=O)C(=O)[O-] 384729510 951272640 /nfs/dbraw/zinc/27/26/40/951272640.db2.gz JETRRMBOIFJQBN-IHWYPQMZSA-N -1 0 143.142 -0.237 20 0 ABADRM CC[C@@](C)(O)CNC(=O)C(=O)[O-] 388441010 951332473 /nfs/dbraw/zinc/33/24/73/951332473.db2.gz SFLWXMWCUFRCEA-SSDOTTSWSA-N -1 0 175.184 -0.652 20 0 ABADRM CC[C@](C)(O)CNC(=O)C(=O)[O-] 388441011 951332584 /nfs/dbraw/zinc/33/25/84/951332584.db2.gz SFLWXMWCUFRCEA-ZETCQYMHSA-N -1 0 175.184 -0.652 20 0 ABADRM O=C([O-])COCC(=O)NCCCF 388624879 951336123 /nfs/dbraw/zinc/33/61/23/951336123.db2.gz GOEZOTZDMBXJQQ-UHFFFAOYSA-N -1 0 193.174 -0.437 20 0 ABADRM CCN(CCC(=O)[O-])CC(=O)OC 388668597 951336318 /nfs/dbraw/zinc/33/63/18/951336318.db2.gz XJHHAFKBBWIUFQ-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM CCN(OC)C(=O)COCC(=O)[O-] 388847695 951339819 /nfs/dbraw/zinc/33/98/19/951339819.db2.gz ZROXJHLLMGQEEB-UHFFFAOYSA-N -1 0 191.183 -0.503 20 0 ABADRM C[C@H](N[C@H](C)c1ncn(C)n1)C(=O)[O-] 391882812 951407404 /nfs/dbraw/zinc/40/74/04/951407404.db2.gz UOSOSKNFAAKAHM-RITPCOANSA-N -1 0 198.226 -0.061 20 0 ABADRM C[C@@H](N[C@H](C)c1ncn(C)n1)C(=O)[O-] 391882811 951407486 /nfs/dbraw/zinc/40/74/86/951407486.db2.gz UOSOSKNFAAKAHM-PHDIDXHHSA-N -1 0 198.226 -0.061 20 0 ABADRM C[C@H](N[C@H](C)C(=O)[O-])c1ncn(C)n1 391882810 951407726 /nfs/dbraw/zinc/40/77/26/951407726.db2.gz UOSOSKNFAAKAHM-NTSWFWBYSA-N -1 0 198.226 -0.061 20 0 ABADRM C[C@H](N[C@@H](C)c1ncn(C)n1)C(=O)[O-] 391882813 951407883 /nfs/dbraw/zinc/40/78/83/951407883.db2.gz UOSOSKNFAAKAHM-WDSKDSINSA-N -1 0 198.226 -0.061 20 0 ABADRM C[C@H](NCC(=O)[O-])c1ncn(C)n1 391982209 951409274 /nfs/dbraw/zinc/40/92/74/951409274.db2.gz PDLRLGULDDZLEP-YFKPBYRVSA-N -1 0 184.199 -0.450 20 0 ABADRM C[C@@H](NCC(=O)[O-])c1ncn(C)n1 391982208 951409833 /nfs/dbraw/zinc/40/98/33/951409833.db2.gz PDLRLGULDDZLEP-RXMQYKEDSA-N -1 0 184.199 -0.450 20 0 ABADRM O=C([O-])CCCCNC(=O)CCO 1595042136 951429289 /nfs/dbraw/zinc/42/92/89/951429289.db2.gz LQCGPJNUXACKOO-UHFFFAOYSA-N -1 0 189.211 -0.260 20 0 ABADRM O=C([O-])CCN1C(=O)NC2(CC2)C1=O 1595055611 951493052 /nfs/dbraw/zinc/49/30/52/951493052.db2.gz AKUFUAUVXPBPAG-UHFFFAOYSA-N -1 0 198.178 -0.455 20 0 ABADRM O=C([O-])CCN1CC(=O)N(C2CC2)C1 1595055664 951493452 /nfs/dbraw/zinc/49/34/52/951493452.db2.gz VKYGSCZQUABUIT-UHFFFAOYSA-N -1 0 198.222 -0.275 20 0 ABADRM O=C([O-])CCNC(=O)N1CC(F)C1 1595059264 951512334 /nfs/dbraw/zinc/51/23/34/951512334.db2.gz CJVFHOVGXAZGRW-UHFFFAOYSA-N -1 0 190.174 -0.176 20 0 ABADRM O=C(NCCO)[C@H]1CC[C@H]1C(=O)[O-] 397463167 951559042 /nfs/dbraw/zinc/55/90/42/951559042.db2.gz QYEZXNRNCNVMNJ-NTSWFWBYSA-N -1 0 187.195 -0.794 20 0 ABADRM O=C([O-])CCn1nnn(C2CC2)c1=O 1595066992 951561808 /nfs/dbraw/zinc/56/18/08/951561808.db2.gz BBXHBZIREGMJIX-UHFFFAOYSA-N -1 0 198.182 -0.751 20 0 ABADRM O=C([O-])CN(CC1CC1)C(=O)CO 1595069869 951587756 /nfs/dbraw/zinc/58/77/56/951587756.db2.gz LWOCFJUGFHSDJX-UHFFFAOYSA-N -1 0 187.195 -0.698 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)NCc1cn[nH]n1 398390852 951589898 /nfs/dbraw/zinc/58/98/98/951589898.db2.gz XAIUXGXIBUWYSC-BYPYZUCNSA-N -1 0 198.182 -0.858 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)NCc1cn[nH]n1 398390853 951589935 /nfs/dbraw/zinc/58/99/35/951589935.db2.gz XAIUXGXIBUWYSC-SCSAIBSYSA-N -1 0 198.182 -0.858 20 0 ABADRM O=C([O-])CN1CC(=O)N(CC2CC2)C1 1595072126 951604082 /nfs/dbraw/zinc/60/40/82/951604082.db2.gz MYYKOKZZIYPALV-UHFFFAOYSA-N -1 0 198.222 -0.417 20 0 ABADRM Cn1cncc1CCNC(=O)C(=O)[O-] 401703380 951663624 /nfs/dbraw/zinc/66/36/24/951663624.db2.gz BLFDJZWDBDXOAA-UHFFFAOYSA-N -1 0 197.194 -0.837 20 0 ABADRM O=C([O-])CN1CC[C@H](O)C(F)(F)C1 1595082138 951693198 /nfs/dbraw/zinc/69/31/98/951693198.db2.gz YVJNUCGUNIDBEB-YFKPBYRVSA-N -1 0 195.165 -0.227 20 0 ABADRM O=C([O-])CN1CC[C@@H](O)C(F)(F)C1 1595082137 951693293 /nfs/dbraw/zinc/69/32/93/951693293.db2.gz YVJNUCGUNIDBEB-RXMQYKEDSA-N -1 0 195.165 -0.227 20 0 ABADRM O=C([O-])CNC(=O)[C@H]1CC1(F)F 1595096920 951824188 /nfs/dbraw/zinc/82/41/88/951824188.db2.gz IMSCWNQTESSGMD-GSVOUGTGSA-N -1 0 179.122 -0.158 20 0 ABADRM O=C([O-])CNC(=O)[C@@H]1CC1(F)F 1595096921 951824374 /nfs/dbraw/zinc/82/43/74/951824374.db2.gz IMSCWNQTESSGMD-VKHMYHEASA-N -1 0 179.122 -0.158 20 0 ABADRM O=C([O-])CNC(=O)[C@]1(F)CCOC1 1595096974 951825079 /nfs/dbraw/zinc/82/50/79/951825079.db2.gz RQURUFOCXSQESR-ZETCQYMHSA-N -1 0 191.158 -0.684 20 0 ABADRM O=C([O-])CNC(=O)[C@@]1(F)CCOC1 1595096973 951825324 /nfs/dbraw/zinc/82/53/24/951825324.db2.gz RQURUFOCXSQESR-SSDOTTSWSA-N -1 0 191.158 -0.684 20 0 ABADRM O=C([O-])CN1CCn2cncc2C1 1595097187 951827804 /nfs/dbraw/zinc/82/78/04/951827804.db2.gz WMKKHOKCFPOLEG-UHFFFAOYSA-N -1 0 181.195 -0.217 20 0 ABADRM O=C([O-])CNC(=O)CC1CSC1 1595097424 951831454 /nfs/dbraw/zinc/83/14/54/951831454.db2.gz GISHEWWZGYCQMT-UHFFFAOYSA-N -1 0 189.236 -0.060 20 0 ABADRM O=C([O-])CNC(=O)/C=C\[C@H]1CCCO1 1595097455 951832355 /nfs/dbraw/zinc/83/23/55/951832355.db2.gz JCUUYULFBWBDSO-KFOINNEUSA-N -1 0 199.206 -0.078 20 0 ABADRM O=C([O-])CNC(=O)/C=C/[C@H]1CCCO1 1595097456 951832645 /nfs/dbraw/zinc/83/26/45/951832645.db2.gz JCUUYULFBWBDSO-KGGZQZJCSA-N -1 0 199.206 -0.078 20 0 ABADRM O=C([O-])CNC(=O)/C=C/[C@@H]1CCCO1 1595097457 951832926 /nfs/dbraw/zinc/83/29/26/951832926.db2.gz JCUUYULFBWBDSO-SDLBARTOSA-N -1 0 199.206 -0.078 20 0 ABADRM O=C([O-])CNC(=O)/C=C\[C@@H]1CCCO1 1595097454 951833407 /nfs/dbraw/zinc/83/34/07/951833407.db2.gz JCUUYULFBWBDSO-AVALRIAPSA-N -1 0 199.206 -0.078 20 0 ABADRM O=C([O-])CNC(=O)COC(F)F 1595099070 951847605 /nfs/dbraw/zinc/84/76/05/951847605.db2.gz JNGDEHKNAFSGHD-UHFFFAOYSA-N -1 0 183.110 -0.574 20 0 ABADRM O=C([O-])CNC(=O)Cc1ncc[nH]1 1595100927 951853448 /nfs/dbraw/zinc/85/34/48/951853448.db2.gz UJZNIZFIAFDVEV-UHFFFAOYSA-N -1 0 183.167 -0.847 20 0 ABADRM O=C([O-])CNC(=O)Nc1ccncn1 1595102025 951854543 /nfs/dbraw/zinc/85/45/43/951854543.db2.gz DNMYAGIOQIBALT-UHFFFAOYSA-N -1 0 196.166 -0.317 20 0 ABADRM O=C([O-])CNC(=O)Cc1cncnc1 1595101011 951854768 /nfs/dbraw/zinc/85/47/68/951854768.db2.gz ZXGMXSPMJARJNF-UHFFFAOYSA-N -1 0 195.178 -0.780 20 0 ABADRM O=C([O-])COC(=O)C1=COCCO1 1595102372 951859865 /nfs/dbraw/zinc/85/98/65/951859865.db2.gz KZEFHPNEALDHPK-UHFFFAOYSA-N -1 0 188.135 -0.498 20 0 ABADRM O=C([O-])COC(=O)[C@]1(F)CCOC1 1595102500 951860613 /nfs/dbraw/zinc/86/06/13/951860613.db2.gz PJRRUCXUGUSRRJ-ZETCQYMHSA-N -1 0 192.142 -0.257 20 0 ABADRM O=C([O-])COC(=O)[C@@]1(F)CCOC1 1595102474 951860744 /nfs/dbraw/zinc/86/07/44/951860744.db2.gz PJRRUCXUGUSRRJ-SSDOTTSWSA-N -1 0 192.142 -0.257 20 0 ABADRM O=C([O-])COC(=O)[C@H](O)C1CCC1 1595102513 951861093 /nfs/dbraw/zinc/86/10/93/951861093.db2.gz QAAFGMTZELKIDN-SSDOTTSWSA-N -1 0 188.179 -0.225 20 0 ABADRM O=C([O-])COC(=O)[C@@H](O)C1CCC1 1595102514 951861570 /nfs/dbraw/zinc/86/15/70/951861570.db2.gz QAAFGMTZELKIDN-ZETCQYMHSA-N -1 0 188.179 -0.225 20 0 ABADRM O=C([O-])COC(=O)[C@H]1C[C@@H]1F 1595102669 951862934 /nfs/dbraw/zinc/86/29/34/951862934.db2.gz ZAWVEEGPIOMAIY-IMJSIDKUSA-N -1 0 162.116 -0.028 20 0 ABADRM O=C([O-])COC(=O)[C@@H]1C[C@@H]1F 1595102668 951863375 /nfs/dbraw/zinc/86/33/75/951863375.db2.gz ZAWVEEGPIOMAIY-DMTCNVIQSA-N -1 0 162.116 -0.028 20 0 ABADRM O=C([O-])COC(=O)[C@@H]1CCC(=O)C1 1595102643 951863469 /nfs/dbraw/zinc/86/34/69/951863469.db2.gz XINGMYMJMXJQNS-RXMQYKEDSA-N -1 0 186.163 -0.017 20 0 ABADRM O=C([O-])COC(=O)[C@H]1CCC(=O)C1 1595102644 951863536 /nfs/dbraw/zinc/86/35/36/951863536.db2.gz XINGMYMJMXJQNS-YFKPBYRVSA-N -1 0 186.163 -0.017 20 0 ABADRM O=C([O-])COC(=O)[C@@H]1C[C@H]1F 1595102671 951863566 /nfs/dbraw/zinc/86/35/66/951863566.db2.gz ZAWVEEGPIOMAIY-QWWZWVQMSA-N -1 0 162.116 -0.028 20 0 ABADRM O=C([O-])COC(=O)[C@H]1C[C@H]1F 1595102670 951863800 /nfs/dbraw/zinc/86/38/00/951863800.db2.gz ZAWVEEGPIOMAIY-IUYQGCFVSA-N -1 0 162.116 -0.028 20 0 ABADRM O=C([O-])COC(=O)COC(F)F 1595103003 951869443 /nfs/dbraw/zinc/86/94/43/951869443.db2.gz HWFNKKVHYTWDAN-UHFFFAOYSA-N -1 0 184.094 -0.147 20 0 ABADRM O=C([O-])CNC(=O)c1cc(=O)cc[nH]1 1595103430 951873589 /nfs/dbraw/zinc/87/35/89/951873589.db2.gz HPGGCSOPFBFEDD-UHFFFAOYSA-N -1 0 196.162 -0.811 20 0 ABADRM O=C([O-])COCC(=O)OCC(F)F 1595110682 951905000 /nfs/dbraw/zinc/90/50/00/951905000.db2.gz JOTORSIBZOGBQN-UHFFFAOYSA-N -1 0 198.121 -0.104 20 0 ABADRM O=C([O-])COCC(=O)OCCCO 1595111004 951906717 /nfs/dbraw/zinc/90/67/17/951906717.db2.gz QQZCJUSMDHDQCD-UHFFFAOYSA-N -1 0 192.167 -0.987 20 0 ABADRM O=C([O-])COCCNC(=O)CCF 1595112158 951912325 /nfs/dbraw/zinc/91/23/25/951912325.db2.gz MJNMGKICPKONSM-UHFFFAOYSA-N -1 0 193.174 -0.437 20 0 ABADRM O=C([O-])Cn1cc(-c2cc[nH]n2)nn1 1595139735 952070879 /nfs/dbraw/zinc/07/08/79/952070879.db2.gz BZVTWZHGSCICNN-UHFFFAOYSA-N -1 0 193.166 -0.247 20 0 ABADRM O=C([O-])Cc1noc([C@H]2C[C@@H](O)C2)n1 1595140663 952076576 /nfs/dbraw/zinc/07/65/76/952076576.db2.gz YEGBHLIKZLARRQ-SYDPRGILSA-N -1 0 198.178 -0.065 20 0 ABADRM O=C([O-])Cn1cc([C@@H](O)C2CC2)nn1 1595146770 952117704 /nfs/dbraw/zinc/11/77/04/952117704.db2.gz RNNABEJWUJPENE-QMMMGPOBSA-N -1 0 197.194 -0.194 20 0 ABADRM O=C([O-])Cn1cc([C@H](O)C2CC2)nn1 1595146768 952118197 /nfs/dbraw/zinc/11/81/97/952118197.db2.gz RNNABEJWUJPENE-MRVPVSSYSA-N -1 0 197.194 -0.194 20 0 ABADRM O=C([O-])Cn1ccc(NCCO)n1 1595152868 952148778 /nfs/dbraw/zinc/14/87/78/952148778.db2.gz JUOAHCLXUKLWME-UHFFFAOYSA-N -1 0 185.183 -0.628 20 0 ABADRM O=C([O-])Cn1cncc(F)c1=O 1595160537 952192184 /nfs/dbraw/zinc/19/21/84/952192184.db2.gz PLZWEYNVNYRQAM-UHFFFAOYSA-N -1 0 172.115 -0.533 20 0 ABADRM CC(=O)N[C@H](C(=O)[O-])c1ccnn1C 402519848 953353985 /nfs/dbraw/zinc/35/39/85/953353985.db2.gz YZGFHJQMBJLIAV-ZETCQYMHSA-N -1 0 197.194 -0.318 20 0 ABADRM CC(=O)N[C@@H](C(=O)[O-])c1ccnn1C 402519847 953354006 /nfs/dbraw/zinc/35/40/06/953354006.db2.gz YZGFHJQMBJLIAV-SSDOTTSWSA-N -1 0 197.194 -0.318 20 0 ABADRM CC[C@@H]1OCC[C@H]1NC(=O)C(=O)[O-] 1593609900 953459081 /nfs/dbraw/zinc/45/90/81/953459081.db2.gz VLTHGQWLHUUZAL-RITPCOANSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@@H]1C[C@H]1C(=O)OCC(=O)C(=O)[O-] 1589295587 953644173 /nfs/dbraw/zinc/64/41/73/953644173.db2.gz UIAZXEKABBXVBC-RFZPGFLSSA-N -1 0 186.163 -0.161 20 0 ABADRM C[C@@H]1C[C@@H]1C(=O)OCC(=O)C(=O)[O-] 1589295590 953644496 /nfs/dbraw/zinc/64/44/96/953644496.db2.gz UIAZXEKABBXVBC-UHNVWZDZSA-N -1 0 186.163 -0.161 20 0 ABADRM C[C@H]1C[C@@H]1C(=O)OCC(=O)C(=O)[O-] 1589295592 953644606 /nfs/dbraw/zinc/64/46/06/953644606.db2.gz UIAZXEKABBXVBC-WHFBIAKZSA-N -1 0 186.163 -0.161 20 0 ABADRM C[C@H]1C[C@H]1C(=O)OCC(=O)C(=O)[O-] 1589295584 953644776 /nfs/dbraw/zinc/64/47/76/953644776.db2.gz UIAZXEKABBXVBC-CRCLSJGQSA-N -1 0 186.163 -0.161 20 0 ABADRM C[C@H]1CCC(=O)CN1C(=O)C(=O)[O-] 1589299064 953675886 /nfs/dbraw/zinc/67/58/86/953675886.db2.gz HNGCMRCLHMSFBO-YFKPBYRVSA-N -1 0 185.179 -0.349 20 0 ABADRM C[C@@H]1CCC(=O)CN1C(=O)C(=O)[O-] 1589299063 953676495 /nfs/dbraw/zinc/67/64/95/953676495.db2.gz HNGCMRCLHMSFBO-RXMQYKEDSA-N -1 0 185.179 -0.349 20 0 ABADRM CCc1nnc(CN(C)CC(=O)[O-])[nH]1 1593648260 953690361 /nfs/dbraw/zinc/69/03/61/953690361.db2.gz CXTMRSICWUQYON-UHFFFAOYSA-N -1 0 198.226 -0.117 20 0 ABADRM CCc1nc(C(=O)NCC(=O)[O-])no1 1593649220 953700389 /nfs/dbraw/zinc/70/03/89/953700389.db2.gz ZTVPFYAJYZEPNL-UHFFFAOYSA-N -1 0 199.166 -0.554 20 0 ABADRM CCc1noc(C(=O)NCC(=O)[O-])n1 1593653408 953721891 /nfs/dbraw/zinc/72/18/91/953721891.db2.gz DTGWNILZQRXWCF-UHFFFAOYSA-N -1 0 199.166 -0.554 20 0 ABADRM CCc1nnc(CNC(=O)C(=O)[O-])o1 1593654401 953737591 /nfs/dbraw/zinc/73/75/91/953737591.db2.gz FEDNKHUUWOMSKF-UHFFFAOYSA-N -1 0 199.166 -0.667 20 0 ABADRM CCn1cc(C(=O)NCC(=O)[O-])nn1 1593664886 953823730 /nfs/dbraw/zinc/82/37/30/953823730.db2.gz FKLHLDGMRKHYFN-UHFFFAOYSA-N -1 0 198.182 -0.888 20 0 ABADRM CO[C@@H]1CC[C@@H]1N(C)C(=O)C(=O)[O-] 642853141 953899630 /nfs/dbraw/zinc/89/96/30/953899630.db2.gz MHDIPLMHZIECFN-NTSWFWBYSA-N -1 0 187.195 -0.293 20 0 ABADRM CCn1nncc1C(=O)OCC(=O)[O-] 1593673781 953894842 /nfs/dbraw/zinc/89/48/42/953894842.db2.gz CNANBAFDRVXXEM-UHFFFAOYSA-N -1 0 199.166 -0.461 20 0 ABADRM CO[C@H](C(=O)[O-])C(=O)N1CC=CC1 642828321 953897727 /nfs/dbraw/zinc/89/77/27/953897727.db2.gz KSNFAHQASFLGOW-LURJTMIESA-N -1 0 185.179 -0.516 20 0 ABADRM C[C@@H](NC(=O)C1CSC1)C(=O)[O-] 642826618 953898881 /nfs/dbraw/zinc/89/88/81/953898881.db2.gz LVWBWVYGXFOXLU-SCSAIBSYSA-N -1 0 189.236 -0.061 20 0 ABADRM CO[C@@H](C(=O)[O-])C(=O)N1CC=CC1 642828322 953899352 /nfs/dbraw/zinc/89/93/52/953899352.db2.gz KSNFAHQASFLGOW-ZCFIWIBFSA-N -1 0 185.179 -0.516 20 0 ABADRM CO[C@@H](C(=O)[O-])C(=O)N1CC(C)C1 642869999 953899760 /nfs/dbraw/zinc/89/97/60/953899760.db2.gz RKIUXUDYBONRDX-ZCFIWIBFSA-N -1 0 187.195 -0.436 20 0 ABADRM CO[C@H]1CC[C@@H]1N(C)C(=O)C(=O)[O-] 642853145 953900352 /nfs/dbraw/zinc/90/03/52/953900352.db2.gz MHDIPLMHZIECFN-WDSKDSINSA-N -1 0 187.195 -0.293 20 0 ABADRM CO[C@H]1CC[C@H]1N(C)C(=O)C(=O)[O-] 642853144 953900631 /nfs/dbraw/zinc/90/06/31/953900631.db2.gz MHDIPLMHZIECFN-RITPCOANSA-N -1 0 187.195 -0.293 20 0 ABADRM CO[C@H](C(=O)[O-])C(=O)N1CC(C)C1 642869998 953900644 /nfs/dbraw/zinc/90/06/44/953900644.db2.gz RKIUXUDYBONRDX-LURJTMIESA-N -1 0 187.195 -0.436 20 0 ABADRM CCn1[nH]cnc1=NCCCC(=O)[O-] 1593674435 953903420 /nfs/dbraw/zinc/90/34/20/953903420.db2.gz PFGCEULXLHPNOZ-UHFFFAOYSA-N -1 0 198.226 -0.003 20 0 ABADRM O=C([O-])C(=O)COC(=O)C1CC1 1594823033 953921583 /nfs/dbraw/zinc/92/15/83/953921583.db2.gz RZODPIVKYKCGKS-UHFFFAOYSA-N -1 0 172.136 -0.407 20 0 ABADRM O=C([O-])C(=O)COC(=O)C1CCC1 1594823276 953925554 /nfs/dbraw/zinc/92/55/54/953925554.db2.gz YXJUTTPTJNFARP-UHFFFAOYSA-N -1 0 186.163 -0.017 20 0 ABADRM O=C([O-])C(=O)N1CCCCN1 1594825240 953935474 /nfs/dbraw/zinc/93/54/74/953935474.db2.gz FEGXTBLPICEBRZ-UHFFFAOYSA-N -1 0 158.157 -0.802 20 0 ABADRM O=C([O-])C(=O)N[C@H]1C[C@H](O)C12CCC2 1594827633 953948424 /nfs/dbraw/zinc/94/84/24/953948424.db2.gz GNYBAAMFDGDTIO-WDSKDSINSA-N -1 0 199.206 -0.509 20 0 ABADRM O=C([O-])C(=O)N[C@@H]1C[C@H](O)C12CCC2 1594827632 953948656 /nfs/dbraw/zinc/94/86/56/953948656.db2.gz GNYBAAMFDGDTIO-RITPCOANSA-N -1 0 199.206 -0.509 20 0 ABADRM O=C([O-])C(=O)N[C@@H]1C[C@@H](O)C12CCC2 1594827631 953948703 /nfs/dbraw/zinc/94/87/03/953948703.db2.gz GNYBAAMFDGDTIO-PHDIDXHHSA-N -1 0 199.206 -0.509 20 0 ABADRM O=C([O-])C(=O)N1C[C@@H]2C[C@H]1CS2 1594827618 953948827 /nfs/dbraw/zinc/94/88/27/953948827.db2.gz DSZBPTAQJRRYRR-WHFBIAKZSA-N -1 0 187.220 -0.213 20 0 ABADRM O=C([O-])C(=O)N[C@H]1C[C@@H](O)C12CCC2 1594827630 953948969 /nfs/dbraw/zinc/94/89/69/953948969.db2.gz GNYBAAMFDGDTIO-NTSWFWBYSA-N -1 0 199.206 -0.509 20 0 ABADRM O=C([O-])C(=O)NC1(CCO)CC1 1594827682 953949118 /nfs/dbraw/zinc/94/91/18/953949118.db2.gz LMEAYSBYTNBVBB-UHFFFAOYSA-N -1 0 173.168 -0.898 20 0 ABADRM O=C([O-])C(=O)N[C@@H]1CC12CC(O)C2 1594827900 953950959 /nfs/dbraw/zinc/95/09/59/953950959.db2.gz PSWXXYZWRFWBMB-VGZKRQLQSA-N -1 0 185.179 -0.899 20 0 ABADRM O=C([O-])C(=O)N[C@H]1CC12CC(O)C2 1594827898 953951009 /nfs/dbraw/zinc/95/10/09/953951009.db2.gz PSWXXYZWRFWBMB-OBTXSVHCSA-N -1 0 185.179 -0.899 20 0 ABADRM O=C([O-])C(=O)N1CC[C@@]2(O)C[C@H]2C1 1594827961 953952830 /nfs/dbraw/zinc/95/28/30/953952830.db2.gz VMHWUWDYSKUDHK-YLWLKBPMSA-N -1 0 185.179 -0.946 20 0 ABADRM O=C([O-])C(=O)NCc1cncc(O)c1 1594828505 953958143 /nfs/dbraw/zinc/95/81/43/953958143.db2.gz DNVVCBURYRGOCG-UHFFFAOYSA-N -1 0 196.162 -0.512 20 0 ABADRM O=C([O-])C(=O)NCCC1(O)CCC1 1594828516 953958150 /nfs/dbraw/zinc/95/81/50/953958150.db2.gz HBIOHXWXUFYUSE-UHFFFAOYSA-N -1 0 187.195 -0.508 20 0 ABADRM O=C([O-])C(=O)NCC[C@H](O)C1CC1 1594828574 953959132 /nfs/dbraw/zinc/95/91/32/953959132.db2.gz QHYRLXLMXNLFCJ-LURJTMIESA-N -1 0 187.195 -0.652 20 0 ABADRM O=C([O-])C(=O)NCC[C@@H](O)C1CC1 1594828575 953959218 /nfs/dbraw/zinc/95/92/18/953959218.db2.gz QHYRLXLMXNLFCJ-ZCFIWIBFSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C([O-])C(=O)NOC/C=C\Cl 1594830966 953960867 /nfs/dbraw/zinc/96/08/67/953960867.db2.gz AWSIMHFZNKBVQA-UPHRSURJSA-N -1 0 179.559 -0.129 20 0 ABADRM O=C([O-])C(=O)NOC/C=C/Cl 1594830965 953961050 /nfs/dbraw/zinc/96/10/50/953961050.db2.gz AWSIMHFZNKBVQA-OWOJBTEDSA-N -1 0 179.559 -0.129 20 0 ABADRM O=C([O-])[C@@H](C(=O)N1CCOC1)C1CC1 1594831602 953971532 /nfs/dbraw/zinc/97/15/32/953971532.db2.gz FCVHXSUNXXVLJT-SSDOTTSWSA-N -1 0 199.206 -0.087 20 0 ABADRM CN(C)C(=O)[C@@]1(C(=O)[O-])CCCO1 1593682152 953966560 /nfs/dbraw/zinc/96/65/60/953966560.db2.gz RGSDJMFVWMYVAA-MRVPVSSYSA-N -1 0 187.195 -0.292 20 0 ABADRM CN(C)C(=O)[C@]1(C(=O)[O-])CCCO1 1593682153 953966606 /nfs/dbraw/zinc/96/66/06/953966606.db2.gz RGSDJMFVWMYVAA-QMMMGPOBSA-N -1 0 187.195 -0.292 20 0 ABADRM O=C([O-])[C@H](C(=O)N1CCOC1)C1CC1 1594831605 953971433 /nfs/dbraw/zinc/97/14/33/953971433.db2.gz FCVHXSUNXXVLJT-ZETCQYMHSA-N -1 0 199.206 -0.087 20 0 ABADRM CN(C)C1=NOC2(CC(C(=O)[O-])C2)N1 1593690701 954027303 /nfs/dbraw/zinc/02/73/03/954027303.db2.gz PTSABHUGJRPDHA-UHFFFAOYSA-N -1 0 199.210 -0.370 20 0 ABADRM O=C([O-])C1(C(=O)N2CCOC2)CC1 1594848828 954163330 /nfs/dbraw/zinc/16/33/30/954163330.db2.gz DFPWPZNWZCCGDC-UHFFFAOYSA-N -1 0 185.179 -0.333 20 0 ABADRM C[C@@H]1CN(C(=O)C(=O)[O-])CCC1=O 1589366065 954194735 /nfs/dbraw/zinc/19/47/35/954194735.db2.gz GIRNPQJEOUQHQN-RXMQYKEDSA-N -1 0 185.179 -0.492 20 0 ABADRM C[C@H]1CN(C(=O)C(=O)[O-])CCC1=O 1589366066 954195093 /nfs/dbraw/zinc/19/50/93/954195093.db2.gz GIRNPQJEOUQHQN-YFKPBYRVSA-N -1 0 185.179 -0.492 20 0 ABADRM O=C([O-])C1(C(=O)NC2COC2)CC1 1594855180 954224355 /nfs/dbraw/zinc/22/43/55/954224355.db2.gz BMAINIZAKNFAAG-UHFFFAOYSA-N -1 0 185.179 -0.634 20 0 ABADRM CN(CC(=O)[O-])C(C)(C)C(N)=O 1593720796 954249308 /nfs/dbraw/zinc/24/93/08/954249308.db2.gz JHWFAKIWVUPCIO-UHFFFAOYSA-N -1 0 174.200 -0.733 20 0 ABADRM CN(CC(=O)[O-])CN1C[C@@H]2C[C@@H]2C1=O 1593721301 954254842 /nfs/dbraw/zinc/25/48/42/954254842.db2.gz GUDKPHCZIPCXCQ-BQBZGAKWSA-N -1 0 198.222 -0.561 20 0 ABADRM CN(CC(=O)[O-])c1ccn(C)n1 1593723536 954264237 /nfs/dbraw/zinc/26/42/37/954264237.db2.gz ISOOXVKVCYQBEQ-UHFFFAOYSA-N -1 0 169.184 -0.059 20 0 ABADRM CN(CC(=O)[O-])c1ccnc(N)n1 1593723561 954265178 /nfs/dbraw/zinc/26/51/78/954265178.db2.gz NVJJPBQCUQBJKK-UHFFFAOYSA-N -1 0 182.183 -0.420 20 0 ABADRM CN(CC(=O)[O-])c1ncc(O)cn1 1593724158 954270457 /nfs/dbraw/zinc/27/04/57/954270457.db2.gz MTKFMWXKSHMFFK-UHFFFAOYSA-N -1 0 183.167 -0.297 20 0 ABADRM O=C([O-])C1(C(=O)NC/C=C\CO)CC1 1594860150 954271479 /nfs/dbraw/zinc/27/14/79/954271479.db2.gz WCVUHPFFYDOEIC-UPHRSURJSA-N -1 0 199.206 -0.484 20 0 ABADRM O=C([O-])C1(C(=O)NC/C=C/CO)CC1 1594860149 954272085 /nfs/dbraw/zinc/27/20/85/954272085.db2.gz WCVUHPFFYDOEIC-OWOJBTEDSA-N -1 0 199.206 -0.484 20 0 ABADRM O=C([O-])C1(C(=O)NCCO)CC=CC1 1594861350 954277987 /nfs/dbraw/zinc/27/79/87/954277987.db2.gz OISMMKLASKAOPZ-UHFFFAOYSA-N -1 0 199.206 -0.484 20 0 ABADRM O=C([O-])C1(C(=O)Nn2cccn2)CC1 1594876391 954379578 /nfs/dbraw/zinc/37/95/78/954379578.db2.gz QKSOSKIPMIBOJE-UHFFFAOYSA-N -1 0 195.178 -0.182 20 0 ABADRM O=C([O-])[C@]1([NH2+]CCF)CCOC1 1594881757 954431354 /nfs/dbraw/zinc/43/13/54/954431354.db2.gz CYAWJDOEIRZZBX-ZETCQYMHSA-N -1 0 177.175 -0.211 20 0 ABADRM O=C([O-])[C@@]1([NH2+]CCF)CCOC1 1594881756 954431612 /nfs/dbraw/zinc/43/16/12/954431612.db2.gz CYAWJDOEIRZZBX-SSDOTTSWSA-N -1 0 177.175 -0.211 20 0 ABADRM C[C@H]1c2nncn2CCN1CC(=O)[O-] 1589418499 954578850 /nfs/dbraw/zinc/57/88/50/954578850.db2.gz RZQWCATUIDTXHU-LURJTMIESA-N -1 0 196.210 -0.261 20 0 ABADRM C[C@@H]1c2nncn2CCN1CC(=O)[O-] 1589418500 954579544 /nfs/dbraw/zinc/57/95/44/954579544.db2.gz RZQWCATUIDTXHU-ZCFIWIBFSA-N -1 0 196.210 -0.261 20 0 ABADRM C/C=C/[C@@H](O)C(=O)NCCC(=O)[O-] 1589419968 954588808 /nfs/dbraw/zinc/58/88/08/954588808.db2.gz HRQYOSPDTHPWON-YRFDSLTASA-N -1 0 187.195 -0.486 20 0 ABADRM C/C=C\[C@H](O)C(=O)NCCC(=O)[O-] 1589419965 954589024 /nfs/dbraw/zinc/58/90/24/954589024.db2.gz HRQYOSPDTHPWON-GFNSNHMOSA-N -1 0 187.195 -0.486 20 0 ABADRM C/C=C/[C@H](O)C(=O)NCCC(=O)[O-] 1589419966 954589233 /nfs/dbraw/zinc/58/92/33/954589233.db2.gz HRQYOSPDTHPWON-SZKDQXIBSA-N -1 0 187.195 -0.486 20 0 ABADRM C/C=C\[C@@H](O)C(=O)NCCC(=O)[O-] 1589419967 954589529 /nfs/dbraw/zinc/58/95/29/954589529.db2.gz HRQYOSPDTHPWON-VROIDLATSA-N -1 0 187.195 -0.486 20 0 ABADRM C/C=C\[C@H](O)C(=O)N1CC(C(=O)[O-])C1 1589421080 954604202 /nfs/dbraw/zinc/60/42/02/954604202.db2.gz XLEQBCTXBWHFJL-XDVGHUOJSA-N -1 0 199.206 -0.534 20 0 ABADRM C/C=C/[C@H](O)C(=O)N1CC(C(=O)[O-])C1 1589421076 954604370 /nfs/dbraw/zinc/60/43/70/954604370.db2.gz XLEQBCTXBWHFJL-AIYRYJHASA-N -1 0 199.206 -0.534 20 0 ABADRM C/C=C/[C@@H](O)C(=O)N1CC(C(=O)[O-])C1 1589421078 954604658 /nfs/dbraw/zinc/60/46/58/954604658.db2.gz XLEQBCTXBWHFJL-TYWZFMJISA-N -1 0 199.206 -0.534 20 0 ABADRM C/C=C\[C@@H](O)C(=O)N1CC(C(=O)[O-])C1 1589421077 954604703 /nfs/dbraw/zinc/60/47/03/954604703.db2.gz XLEQBCTXBWHFJL-SKRYNEFJSA-N -1 0 199.206 -0.534 20 0 ABADRM O=C([O-])C1(C(=O)NN2CCCC2)CC1 686768562 954612687 /nfs/dbraw/zinc/61/26/87/954612687.db2.gz GATPUHLJXNBUIN-UHFFFAOYSA-N -1 0 198.222 -0.022 20 0 ABADRM CC[C@@H](C(=O)NCC(=O)[O-])[C@H](C)O 1589430222 954646555 /nfs/dbraw/zinc/64/65/55/954646555.db2.gz NIHHBLDODVNOIS-NTSWFWBYSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@H](C(=O)NCC(=O)[O-])[C@@H](C)O 1589430224 954646583 /nfs/dbraw/zinc/64/65/83/954646583.db2.gz NIHHBLDODVNOIS-RITPCOANSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@H](C(=O)NCC(=O)[O-])[C@H](C)O 1589430225 954646707 /nfs/dbraw/zinc/64/67/07/954646707.db2.gz NIHHBLDODVNOIS-WDSKDSINSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@@H](C(=O)NCC(=O)[O-])[C@@H](C)O 1589430223 954646743 /nfs/dbraw/zinc/64/67/43/954646743.db2.gz NIHHBLDODVNOIS-PHDIDXHHSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@H](C(=O)[O-])N(C)C(=O)[C@@H](C)O 1589433620 954670060 /nfs/dbraw/zinc/67/00/60/954670060.db2.gz GBLRFCNWSLYOMT-PHDIDXHHSA-N -1 0 189.211 -0.311 20 0 ABADRM CC[C@H](C(=O)[O-])N(C)C(=O)CO 1589433606 954670281 /nfs/dbraw/zinc/67/02/81/954670281.db2.gz FOOMITHRHWUULS-RXMQYKEDSA-N -1 0 175.184 -0.700 20 0 ABADRM CC[C@@H](C(=O)[O-])N(C)C(=O)[C@H](C)O 1589433625 954670389 /nfs/dbraw/zinc/67/03/89/954670389.db2.gz GBLRFCNWSLYOMT-WDSKDSINSA-N -1 0 189.211 -0.311 20 0 ABADRM CC[C@H](C(=O)[O-])N(C)C(=O)[C@H](C)O 1589433617 954670405 /nfs/dbraw/zinc/67/04/05/954670405.db2.gz GBLRFCNWSLYOMT-NTSWFWBYSA-N -1 0 189.211 -0.311 20 0 ABADRM CC[C@@H](C(=O)[O-])N(C)C(=O)[C@@H](C)O 1589433624 954670424 /nfs/dbraw/zinc/67/04/24/954670424.db2.gz GBLRFCNWSLYOMT-RITPCOANSA-N -1 0 189.211 -0.311 20 0 ABADRM CC[C@@H](C(=O)[O-])N(C)C(=O)CO 1589433607 954670571 /nfs/dbraw/zinc/67/05/71/954670571.db2.gz FOOMITHRHWUULS-YFKPBYRVSA-N -1 0 175.184 -0.700 20 0 ABADRM O=C1CNC(=O)N1[C@H]1C[C@H](C(=O)[O-])C1 693040638 954723772 /nfs/dbraw/zinc/72/37/72/954723772.db2.gz IMZYTGBFGYXBOM-URHBZAFASA-N -1 0 198.178 -0.599 20 0 ABADRM O=C([O-])[C@H]1CCN(Cc2nc[nH]n2)C1 693666453 954767865 /nfs/dbraw/zinc/76/78/65/954767865.db2.gz INLPOXIVYREUNQ-LURJTMIESA-N -1 0 196.210 -0.289 20 0 ABADRM O=C([O-])[C@@H]1CCN(Cc2nc[nH]n2)C1 693666455 954767919 /nfs/dbraw/zinc/76/79/19/954767919.db2.gz INLPOXIVYREUNQ-ZCFIWIBFSA-N -1 0 196.210 -0.289 20 0 ABADRM CO[C@@]1(C)C[C@H]1NC(=O)C(=O)[O-] 694334206 954774837 /nfs/dbraw/zinc/77/48/37/954774837.db2.gz VAAKOGPGOFXNKT-FBCQKBJTSA-N -1 0 173.168 -0.635 20 0 ABADRM CC[C@@H](C(=O)[O-])n1cc(CCO)nn1 1589448220 954784387 /nfs/dbraw/zinc/78/43/87/954784387.db2.gz YNMKSQLMUFKMHQ-ZETCQYMHSA-N -1 0 199.210 -0.151 20 0 ABADRM CC[C@H](C(=O)[O-])n1cc(CCO)nn1 1589448219 954784741 /nfs/dbraw/zinc/78/47/41/954784741.db2.gz YNMKSQLMUFKMHQ-SSDOTTSWSA-N -1 0 199.210 -0.151 20 0 ABADRM CC[C@@](C)(O)C(=O)OCC(=O)[O-] 1589452197 954809931 /nfs/dbraw/zinc/80/99/31/954809931.db2.gz XXSRMGHVUJYLGL-SSDOTTSWSA-N -1 0 176.168 -0.225 20 0 ABADRM CC[C@](C)(O)C(=O)OCC(=O)[O-] 1589452198 954810510 /nfs/dbraw/zinc/81/05/10/954810510.db2.gz XXSRMGHVUJYLGL-ZETCQYMHSA-N -1 0 176.168 -0.225 20 0 ABADRM CNC(=S)N[C@H]1C[C@H](C(=O)[O-])C1 1593797636 954821577 /nfs/dbraw/zinc/82/15/77/954821577.db2.gz UVKACMOKZPEUBN-URHBZAFASA-N -1 0 188.252 -0.057 20 0 ABADRM CNC(=S)N[C@H]1C[C@@H](C(=O)[O-])C1 1593797635 954822219 /nfs/dbraw/zinc/82/22/19/954822219.db2.gz UVKACMOKZPEUBN-SYDPRGILSA-N -1 0 188.252 -0.057 20 0 ABADRM Cn1nnnc1CSCC(=O)[O-] 697408107 954826041 /nfs/dbraw/zinc/82/60/41/954826041.db2.gz MAJZVIULQIIYCO-UHFFFAOYSA-N -1 0 188.212 -0.472 20 0 ABADRM CC1CN(C(=O)COCC(=O)[O-])C1 697926246 954835034 /nfs/dbraw/zinc/83/50/34/954835034.db2.gz JQHYBRRVKRQKLX-UHFFFAOYSA-N -1 0 187.195 -0.434 20 0 ABADRM O=C([O-])[C@@H]1CCN(Cc2cnon2)C1 1594933659 954841018 /nfs/dbraw/zinc/84/10/18/954841018.db2.gz CYTYTAQJEHKYKP-ZCFIWIBFSA-N -1 0 197.194 -0.024 20 0 ABADRM O=C([O-])[C@H]1CCN(Cc2cnon2)C1 1594933658 954841640 /nfs/dbraw/zinc/84/16/40/954841640.db2.gz CYTYTAQJEHKYKP-LURJTMIESA-N -1 0 197.194 -0.024 20 0 ABADRM Cn1cc(NC(=O)CCC(=O)[O-])nn1 701883286 954889680 /nfs/dbraw/zinc/88/96/80/954889680.db2.gz LBEZLAYEHWGRIY-UHFFFAOYSA-N -1 0 198.182 -0.382 20 0 ABADRM O=C([O-])C(=O)NCc1ncccn1 702417251 954902373 /nfs/dbraw/zinc/90/23/73/954902373.db2.gz NFKUSSNJZXGCFX-UHFFFAOYSA-N -1 0 181.151 -0.823 20 0 ABADRM CN(C[C@H]1C[C@@H](O)C1)C(=O)C(=O)[O-] 703634522 954915530 /nfs/dbraw/zinc/91/55/30/954915530.db2.gz RNFZYWJTXWYHQB-OLQVQODUSA-N -1 0 187.195 -0.700 20 0 ABADRM CC(=O)N1C[C@H]2COC[C@@]2(C(=O)[O-])C1 706218222 954945055 /nfs/dbraw/zinc/94/50/55/954945055.db2.gz XRAZKBJJSHXRNJ-CBAPKCEASA-N -1 0 199.206 -0.434 20 0 ABADRM CO[C@H]1C[C@H](NC(=O)C(=O)[O-])C1 706509559 954950046 /nfs/dbraw/zinc/95/00/46/954950046.db2.gz HWFDEZWNWZSEEP-URHBZAFASA-N -1 0 173.168 -0.635 20 0 ABADRM COC(OC)C(=O)NCCC(=O)[O-] 709601743 955011269 /nfs/dbraw/zinc/01/12/69/955011269.db2.gz UXBFPRPVFKRIDZ-UHFFFAOYSA-N -1 0 191.183 -0.804 20 0 ABADRM CO[C@@H]1C[C@H]1C(=O)N1CC(C(=O)[O-])C1 709676604 955012098 /nfs/dbraw/zinc/01/20/98/955012098.db2.gz XCXVIOWKANXMAE-RNFRBKRXSA-N -1 0 199.206 -0.436 20 0 ABADRM O=C([O-])CSCCn1cnnn1 712606658 955066762 /nfs/dbraw/zinc/06/67/62/955066762.db2.gz KDIBAHIDHPHUPC-UHFFFAOYSA-N -1 0 188.212 -0.509 20 0 ABADRM CO[C@H](C(=O)[O-])C(=O)NC1CC=CC1 713188369 955071049 /nfs/dbraw/zinc/07/10/49/955071049.db2.gz KAQKUYPBUMHBNP-ZETCQYMHSA-N -1 0 199.206 -0.079 20 0 ABADRM CO[C@@H](C(=O)[O-])C(=O)NC1CC=CC1 713188367 955071124 /nfs/dbraw/zinc/07/11/24/955071124.db2.gz KAQKUYPBUMHBNP-SSDOTTSWSA-N -1 0 199.206 -0.079 20 0 ABADRM CO[C@H](C(=O)[O-])C(=O)N[C@@H](C)CF 713243894 955085288 /nfs/dbraw/zinc/08/52/88/955085288.db2.gz DWTPJDHFGGIQSL-WHFBIAKZSA-N -1 0 193.174 -0.440 20 0 ABADRM CO[C@@H](C(=O)[O-])C(=O)N[C@@H](C)CF 713243884 955086015 /nfs/dbraw/zinc/08/60/15/955086015.db2.gz DWTPJDHFGGIQSL-CRCLSJGQSA-N -1 0 193.174 -0.440 20 0 ABADRM CC[C@H](CNC(=O)CCO)C(=O)[O-] 1589524485 955094956 /nfs/dbraw/zinc/09/49/56/955094956.db2.gz KSPZOZUQZGFYKM-ZCFIWIBFSA-N -1 0 189.211 -0.404 20 0 ABADRM CC[C@@H](CNC(=O)CCO)C(=O)[O-] 1589524484 955095085 /nfs/dbraw/zinc/09/50/85/955095085.db2.gz KSPZOZUQZGFYKM-LURJTMIESA-N -1 0 189.211 -0.404 20 0 ABADRM COC[C@H]1C[C@@H](NC(=O)C(=O)[O-])C1 714401679 955105708 /nfs/dbraw/zinc/10/57/08/955105708.db2.gz KNVPLSNDROQJKT-OLQVQODUSA-N -1 0 187.195 -0.388 20 0 ABADRM CCn1cc(CN(C)CC(=O)[O-])nn1 714427857 955105909 /nfs/dbraw/zinc/10/59/09/955105909.db2.gz IUSQULNCUDMKSC-UHFFFAOYSA-N -1 0 198.226 -0.186 20 0 ABADRM COC(CN(C)CC(=O)[O-])OC 714577446 955109173 /nfs/dbraw/zinc/10/91/73/955109173.db2.gz OZIVFARIIMLYPA-UHFFFAOYSA-N -1 0 177.200 -0.378 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)NC/C=C/CO 717436864 955141969 /nfs/dbraw/zinc/14/19/69/955141969.db2.gz GFLWWHBKIKVZES-SZKDQXIBSA-N -1 0 187.195 -0.628 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)NC/C=C\CO 717436863 955142012 /nfs/dbraw/zinc/14/20/12/955142012.db2.gz GFLWWHBKIKVZES-GFNSNHMOSA-N -1 0 187.195 -0.628 20 0 ABADRM O=C([O-])CCC(=O)NC/C=C\CO 717443112 955142272 /nfs/dbraw/zinc/14/22/72/955142272.db2.gz UASUVXJEGTVLEH-UPHRSURJSA-N -1 0 187.195 -0.484 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)NC/C=C/CO 717436866 955142538 /nfs/dbraw/zinc/14/25/38/955142538.db2.gz GFLWWHBKIKVZES-YRFDSLTASA-N -1 0 187.195 -0.628 20 0 ABADRM O=C([O-])CCC(=O)NC/C=C/CO 717443111 955142877 /nfs/dbraw/zinc/14/28/77/955142877.db2.gz UASUVXJEGTVLEH-OWOJBTEDSA-N -1 0 187.195 -0.484 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)NC/C=C\CO 717436865 955142885 /nfs/dbraw/zinc/14/28/85/955142885.db2.gz GFLWWHBKIKVZES-VROIDLATSA-N -1 0 187.195 -0.628 20 0 ABADRM O=C([O-])C1CN(C(=O)COC2CC2)C1 717737318 955146528 /nfs/dbraw/zinc/14/65/28/955146528.db2.gz MDCZNHXVVGLUQY-UHFFFAOYSA-N -1 0 199.206 -0.292 20 0 ABADRM Cc1nnc(CNC(=O)C(=O)[O-])o1 718853097 955161771 /nfs/dbraw/zinc/16/17/71/955161771.db2.gz DVYPBSYONGQAGY-UHFFFAOYSA-N -1 0 185.139 -0.921 20 0 ABADRM CC[C@H](CNC(=O)NOC)C(=O)[O-] 1589537911 955173944 /nfs/dbraw/zinc/17/39/44/955173944.db2.gz CPZOOQCTXUJBOC-RXMQYKEDSA-N -1 0 190.199 -0.042 20 0 ABADRM CC[C@@H](CNC(=O)NOC)C(=O)[O-] 1589537914 955175209 /nfs/dbraw/zinc/17/52/09/955175209.db2.gz CPZOOQCTXUJBOC-YFKPBYRVSA-N -1 0 190.199 -0.042 20 0 ABADRM CC(=O)CSCC(=O)C(=O)[O-] 725376833 955215492 /nfs/dbraw/zinc/21/54/92/955215492.db2.gz FOHMAPIQUHHPIR-UHFFFAOYSA-N -1 0 176.193 -0.038 20 0 ABADRM Cc1noc(OCC(=O)C(=O)[O-])n1 1594501626 955325967 /nfs/dbraw/zinc/32/59/67/955325967.db2.gz GKGRZISVQJEHAK-UHFFFAOYSA-N -1 0 186.123 -0.589 20 0 ABADRM C[C@H](CC(C)(C)O)NC(=O)C(=O)[O-] 1589006720 955365998 /nfs/dbraw/zinc/36/59/98/955365998.db2.gz IAFGWBREKUGBDY-RXMQYKEDSA-N -1 0 189.211 -0.263 20 0 ABADRM C[C@@H](CC(C)(C)O)NC(=O)C(=O)[O-] 1589006722 955366399 /nfs/dbraw/zinc/36/63/99/955366399.db2.gz IAFGWBREKUGBDY-YFKPBYRVSA-N -1 0 189.211 -0.263 20 0 ABADRM C[C@@H](CCO)CCNC(=O)C(=O)[O-] 1589015574 955434805 /nfs/dbraw/zinc/43/48/05/955434805.db2.gz RMNZMBHEZVDSTI-ZCFIWIBFSA-N -1 0 189.211 -0.404 20 0 ABADRM C[C@H](CCO)CCNC(=O)C(=O)[O-] 1589015573 955435038 /nfs/dbraw/zinc/43/50/38/955435038.db2.gz RMNZMBHEZVDSTI-LURJTMIESA-N -1 0 189.211 -0.404 20 0 ABADRM COC(=O)COC(=O)[C@H](C)C(=O)[O-] 1593851315 955460916 /nfs/dbraw/zinc/46/09/16/955460916.db2.gz IJLCNHYXHBCSNV-SCSAIBSYSA-N -1 0 190.151 -0.577 20 0 ABADRM COC(=O)COC(=O)[C@@H](C)C(=O)[O-] 1593851314 955460767 /nfs/dbraw/zinc/46/07/67/955460767.db2.gz IJLCNHYXHBCSNV-BYPYZUCNSA-N -1 0 190.151 -0.577 20 0 ABADRM Cn1cc(C(=O)OCC(=O)[O-])cn1 1594530085 955521218 /nfs/dbraw/zinc/52/12/18/955521218.db2.gz WNNHPJLBJMMUPG-UHFFFAOYSA-N -1 0 184.151 -0.339 20 0 ABADRM Cn1cnc(NC(=O)NCC(=O)[O-])n1 1594558009 955782507 /nfs/dbraw/zinc/78/25/07/955782507.db2.gz RUXVEGIIWLFZFI-UHFFFAOYSA-N -1 0 199.170 -0.979 20 0 ABADRM CO[C@@H](C(=O)[O-])C(=O)N1CC(F)C1 1593902132 955881095 /nfs/dbraw/zinc/88/10/95/955881095.db2.gz LAQRCAWAXVCAHH-RXMQYKEDSA-N -1 0 191.158 -0.734 20 0 ABADRM CO[C@H](C(=O)[O-])C(=O)N1CC2(CC2)C1 1593901570 955873074 /nfs/dbraw/zinc/87/30/74/955873074.db2.gz BJAIHSRBGXYPFK-LURJTMIESA-N -1 0 199.206 -0.292 20 0 ABADRM CO[C@@H](C(=O)[O-])C(=O)N1CC2(CC2)C1 1593901571 955873098 /nfs/dbraw/zinc/87/30/98/955873098.db2.gz BJAIHSRBGXYPFK-ZCFIWIBFSA-N -1 0 199.206 -0.292 20 0 ABADRM CO[C@H](C(=O)[O-])C(=O)N1CC(F)C1 1593902133 955881114 /nfs/dbraw/zinc/88/11/14/955881114.db2.gz LAQRCAWAXVCAHH-YFKPBYRVSA-N -1 0 191.158 -0.734 20 0 ABADRM C[C@H](NC(=O)C(=O)[O-])c1ccnn1C 1589086407 955903703 /nfs/dbraw/zinc/90/37/03/955903703.db2.gz KHDKXWVKSMLNMS-YFKPBYRVSA-N -1 0 197.194 -0.318 20 0 ABADRM C[C@@H](NC(=O)C(=O)[O-])c1ccnn1C 1589086406 955903740 /nfs/dbraw/zinc/90/37/40/955903740.db2.gz KHDKXWVKSMLNMS-RXMQYKEDSA-N -1 0 197.194 -0.318 20 0 ABADRM C[C@H](NC(=O)C(=O)[O-])c1ccn(C)n1 1589086899 955909824 /nfs/dbraw/zinc/90/98/24/955909824.db2.gz WZLCNLZRZYFYSS-YFKPBYRVSA-N -1 0 197.194 -0.318 20 0 ABADRM C[C@@H](NC(=O)C(=O)[O-])c1ccn(C)n1 1589086898 955910202 /nfs/dbraw/zinc/91/02/02/955910202.db2.gz WZLCNLZRZYFYSS-RXMQYKEDSA-N -1 0 197.194 -0.318 20 0 ABADRM CO[C@H](C(=O)[O-])C(=O)OC1CC1 1593915373 956015002 /nfs/dbraw/zinc/01/50/02/956015002.db2.gz NNXMPXUIRXFPRF-RXMQYKEDSA-N -1 0 174.152 -0.208 20 0 ABADRM CO[C@@H](C(=O)[O-])C(=O)OC1CC1 1593915374 956015305 /nfs/dbraw/zinc/01/53/05/956015305.db2.gz NNXMPXUIRXFPRF-YFKPBYRVSA-N -1 0 174.152 -0.208 20 0 ABADRM CO[C@@](C)(C(=O)[O-])C(=O)N1CC=CC1 1593917640 956040877 /nfs/dbraw/zinc/04/08/77/956040877.db2.gz GGRCWKLKDIUJAR-SECBINFHSA-N -1 0 199.206 -0.126 20 0 ABADRM CO[C@](C)(C(=O)[O-])C(=O)N1CC=CC1 1593917641 956041502 /nfs/dbraw/zinc/04/15/02/956041502.db2.gz GGRCWKLKDIUJAR-VIFPVBQESA-N -1 0 199.206 -0.126 20 0 ABADRM Cn1nccc1[C@H](NCCO)C(=O)[O-] 1594595462 956083275 /nfs/dbraw/zinc/08/32/75/956083275.db2.gz OELJOSBOOCUQIZ-ZETCQYMHSA-N -1 0 199.210 -0.872 20 0 ABADRM Cn1nccc1[C@@H](NCCO)C(=O)[O-] 1594595461 956083453 /nfs/dbraw/zinc/08/34/53/956083453.db2.gz OELJOSBOOCUQIZ-SSDOTTSWSA-N -1 0 199.210 -0.872 20 0 ABADRM Cn1nccc1CC(=O)NCC(=O)[O-] 1594596742 956099881 /nfs/dbraw/zinc/09/98/81/956099881.db2.gz KXHIGHHRZOKSPH-UHFFFAOYSA-N -1 0 197.194 -0.837 20 0 ABADRM Cn1[nH]cnc1=NCCCCC(=O)[O-] 1594599357 956119269 /nfs/dbraw/zinc/11/92/69/956119269.db2.gz PQAOSBKOVSVHEE-UHFFFAOYSA-N -1 0 198.226 -0.096 20 0 ABADRM C[C@@H](N[C@@H](CO)c1ncc[nH]1)C(=O)[O-] 1589121699 956126752 /nfs/dbraw/zinc/12/67/52/956126752.db2.gz RTQYIWODJQUUEW-RITPCOANSA-N -1 0 199.210 -0.494 20 0 ABADRM C[C@H](N[C@H](CO)c1ncc[nH]1)C(=O)[O-] 1589121697 956127028 /nfs/dbraw/zinc/12/70/28/956127028.db2.gz RTQYIWODJQUUEW-NTSWFWBYSA-N -1 0 199.210 -0.494 20 0 ABADRM C[C@@H](N[C@H](CO)c1ncc[nH]1)C(=O)[O-] 1589121698 956127301 /nfs/dbraw/zinc/12/73/01/956127301.db2.gz RTQYIWODJQUUEW-PHDIDXHHSA-N -1 0 199.210 -0.494 20 0 ABADRM C[C@H](N[C@@H](CO)c1ncc[nH]1)C(=O)[O-] 1589121700 956127329 /nfs/dbraw/zinc/12/73/29/956127329.db2.gz RTQYIWODJQUUEW-WDSKDSINSA-N -1 0 199.210 -0.494 20 0 ABADRM C[C@@H](Nc1cnn(CCO)c1)C(=O)[O-] 1589134834 956218743 /nfs/dbraw/zinc/21/87/43/956218743.db2.gz AXSGWSFAYZARHN-ZCFIWIBFSA-N -1 0 199.210 -0.240 20 0 ABADRM C[C@H](Nc1cnn(CCO)c1)C(=O)[O-] 1589134833 956219538 /nfs/dbraw/zinc/21/95/38/956219538.db2.gz AXSGWSFAYZARHN-LURJTMIESA-N -1 0 199.210 -0.240 20 0 ABADRM CO[C@@H](C)C(=O)OCC(=O)C(=O)[O-] 1593937030 956223795 /nfs/dbraw/zinc/22/37/95/956223795.db2.gz FIZFZEMQCPJFIT-BYPYZUCNSA-N -1 0 190.151 -0.782 20 0 ABADRM CO[C@H](C)C(=O)OCC(=O)C(=O)[O-] 1593937031 956224654 /nfs/dbraw/zinc/22/46/54/956224654.db2.gz FIZFZEMQCPJFIT-SCSAIBSYSA-N -1 0 190.151 -0.782 20 0 ABADRM C[C@H](O)C(=O)Nc1cc(C(=O)[O-])n[nH]1 1589145907 956285349 /nfs/dbraw/zinc/28/53/49/956285349.db2.gz AVJMFJROKDDAQW-VKHMYHEASA-N -1 0 199.166 -0.573 20 0 ABADRM C[C@@H](O)C(=O)Nc1cc(C(=O)[O-])n[nH]1 1589145906 956285982 /nfs/dbraw/zinc/28/59/82/956285982.db2.gz AVJMFJROKDDAQW-GSVOUGTGSA-N -1 0 199.166 -0.573 20 0 ABADRM COC1(C(=O)N2CC(C(=O)[O-])C2)CC1 1593943093 956294470 /nfs/dbraw/zinc/29/44/70/956294470.db2.gz DUNKCJZKIIUUSQ-UHFFFAOYSA-N -1 0 199.206 -0.292 20 0 ABADRM COC1(C(=O)OCC(=O)[O-])CC1 1593943596 956301737 /nfs/dbraw/zinc/30/17/37/956301737.db2.gz OATIXVLGZPQOSX-UHFFFAOYSA-N -1 0 174.152 -0.207 20 0 ABADRM C[C@@H](O)[C@@H]1CN(CC(=O)[O-])CCO1 1589153328 956347297 /nfs/dbraw/zinc/34/72/97/956347297.db2.gz PGXZGLKAYAPLSN-RQJHMYQMSA-N -1 0 189.211 -0.847 20 0 ABADRM C[C@@H](O)[C@H]1CN(CC(=O)[O-])CCO1 1589153327 956347314 /nfs/dbraw/zinc/34/73/14/956347314.db2.gz PGXZGLKAYAPLSN-RNFRBKRXSA-N -1 0 189.211 -0.847 20 0 ABADRM C[C@H](O)[C@H]1CN(CC(=O)[O-])CCO1 1589153326 956347455 /nfs/dbraw/zinc/34/74/55/956347455.db2.gz PGXZGLKAYAPLSN-NKWVEPMBSA-N -1 0 189.211 -0.847 20 0 ABADRM C[C@H](O)[C@@H]1CN(CC(=O)[O-])CCO1 1589153325 956347603 /nfs/dbraw/zinc/34/76/03/956347603.db2.gz PGXZGLKAYAPLSN-BQBZGAKWSA-N -1 0 189.211 -0.847 20 0 ABADRM C[C@@H](O)c1cn([C@H](C)C(=O)[O-])nn1 1589153776 956353857 /nfs/dbraw/zinc/35/38/57/956353857.db2.gz DJTGOBAEPQVYTL-RFZPGFLSSA-N -1 0 185.183 -0.023 20 0 ABADRM C[C@H](O)c1cn([C@H](C)C(=O)[O-])nn1 1589153777 956354495 /nfs/dbraw/zinc/35/44/95/956354495.db2.gz DJTGOBAEPQVYTL-UHNVWZDZSA-N -1 0 185.183 -0.023 20 0 ABADRM C[C@H](O)Cc1cn([C@H](C)C(=O)[O-])nn1 1589153872 956355292 /nfs/dbraw/zinc/35/52/92/956355292.db2.gz IIWBAOVFUWAQHC-NTSWFWBYSA-N -1 0 199.210 -0.153 20 0 ABADRM C[C@@H](O)Cc1cn([C@H](C)C(=O)[O-])nn1 1589153873 956355712 /nfs/dbraw/zinc/35/57/12/956355712.db2.gz IIWBAOVFUWAQHC-PHDIDXHHSA-N -1 0 199.210 -0.153 20 0 ABADRM C[C@@H](O)COC(=O)COCC(=O)[O-] 1589153976 956356416 /nfs/dbraw/zinc/35/64/16/956356416.db2.gz KPMUTWFDLBKDOA-RXMQYKEDSA-N -1 0 192.167 -0.988 20 0 ABADRM C[C@H](O)COC(=O)COCC(=O)[O-] 1589153977 956356573 /nfs/dbraw/zinc/35/65/73/956356573.db2.gz KPMUTWFDLBKDOA-YFKPBYRVSA-N -1 0 192.167 -0.988 20 0 ABADRM C[C@@H](OC(=O)Cc1cc[nH]n1)C(=O)[O-] 1589159031 956390397 /nfs/dbraw/zinc/39/03/97/956390397.db2.gz BWNGIQGHDXVFJM-RXMQYKEDSA-N -1 0 198.178 -0.032 20 0 ABADRM C[C@H](OC(=O)Cc1cc[nH]n1)C(=O)[O-] 1589159032 956390611 /nfs/dbraw/zinc/39/06/11/956390611.db2.gz BWNGIQGHDXVFJM-YFKPBYRVSA-N -1 0 198.178 -0.032 20 0 ABADRM NC(=O)CC(=O)OCCCC(=O)[O-] 1594638888 956398717 /nfs/dbraw/zinc/39/87/17/956398717.db2.gz QQEAXAOMRJPIMX-UHFFFAOYSA-N -1 0 189.167 -0.730 20 0 ABADRM NC(=O)CCOC(=O)CCC(=O)[O-] 1594639433 956404896 /nfs/dbraw/zinc/40/48/96/956404896.db2.gz JROOMLURCUMQIX-UHFFFAOYSA-N -1 0 189.167 -0.730 20 0 ABADRM COCC(=O)Nc1c[nH]nc1C(=O)[O-] 1593952929 956408487 /nfs/dbraw/zinc/40/84/87/956408487.db2.gz HMYGCAXHKJCKDJ-UHFFFAOYSA-N -1 0 199.166 -0.307 20 0 ABADRM C[C@H](OC(=O)c1cn(C)nn1)C(=O)[O-] 1589161163 956416127 /nfs/dbraw/zinc/41/61/27/956416127.db2.gz SWZAAAYVCCUHEF-BYPYZUCNSA-N -1 0 199.166 -0.555 20 0 ABADRM C[C@@H](OC(=O)c1cn(C)nn1)C(=O)[O-] 1589161164 956416632 /nfs/dbraw/zinc/41/66/32/956416632.db2.gz SWZAAAYVCCUHEF-SCSAIBSYSA-N -1 0 199.166 -0.555 20 0 ABADRM NC(=O)c1cc(NCC(=O)[O-])ncn1 1594649846 956464395 /nfs/dbraw/zinc/46/43/95/956464395.db2.gz RNYBZDFTBGZNKC-UHFFFAOYSA-N -1 0 196.166 -0.928 20 0 ABADRM NC1=CCN(C(=O)CCCC(=O)[O-])N1 1594653926 956492665 /nfs/dbraw/zinc/49/26/65/956492665.db2.gz GOLRCPXZJUNZJB-UHFFFAOYSA-N -1 0 199.210 -0.612 20 0 ABADRM Nc1ccc(CNC(=O)C(=O)[O-])cn1 1594666050 956575485 /nfs/dbraw/zinc/57/54/85/956575485.db2.gz ZBPIUHLHZVVCPG-UHFFFAOYSA-N -1 0 195.178 -0.635 20 0 ABADRM CC1(C(=O)OCC(=O)C(=O)[O-])CC1 1589203512 956648125 /nfs/dbraw/zinc/64/81/25/956648125.db2.gz NLDDMBJTDFSIMZ-UHFFFAOYSA-N -1 0 186.163 -0.017 20 0 ABADRM O=C(CCCF)OCC(=O)C(=O)[O-] 1594682835 956703693 /nfs/dbraw/zinc/70/36/93/956703693.db2.gz XRXGQIDSHHUTPZ-UHFFFAOYSA-N -1 0 192.142 -0.067 20 0 ABADRM O=C(CCO)N[C@H]1C[C@@H](C(=O)[O-])C1 1594688582 956730773 /nfs/dbraw/zinc/73/07/73/956730773.db2.gz RLLBZTWHVWSCTM-OLQVQODUSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C(CCO)N[C@H]1C[C@H](C(=O)[O-])C1 1594688581 956731488 /nfs/dbraw/zinc/73/14/88/956731488.db2.gz RLLBZTWHVWSCTM-IZLXSQMJSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C(CO)Nc1ccc(C(=O)[O-])cn1 1594697368 956785790 /nfs/dbraw/zinc/78/57/90/956785790.db2.gz JLSGBGLDKXJKSU-UHFFFAOYSA-N -1 0 196.162 -0.289 20 0 ABADRM O=C(CO)N[C@H]1CCC[C@H]1C(=O)[O-] 1594697335 956785893 /nfs/dbraw/zinc/78/58/93/956785893.db2.gz IDABFLICPSFZGQ-RITPCOANSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C(CO)Nc1cc(C(=O)[O-])n[nH]1 1594697507 956788286 /nfs/dbraw/zinc/78/82/86/956788286.db2.gz KOSFBCHXWKYZSR-UHFFFAOYSA-N -1 0 185.139 -0.961 20 0 ABADRM COC[C@@H]1CCN1C(=O)C(=O)[O-] 1593989337 956817548 /nfs/dbraw/zinc/81/75/48/956817548.db2.gz IGDAHKFCYBSXNY-YFKPBYRVSA-N -1 0 173.168 -0.682 20 0 ABADRM COC[C@H]1CCN1C(=O)C(=O)[O-] 1593989336 956817973 /nfs/dbraw/zinc/81/79/73/956817973.db2.gz IGDAHKFCYBSXNY-RXMQYKEDSA-N -1 0 173.168 -0.682 20 0 ABADRM COC/C=C\C(=O)N(C)CC(=O)[O-] 1593989613 956822020 /nfs/dbraw/zinc/82/20/20/956822020.db2.gz AWXLRWLFLHUDCD-ARJAWSKDSA-N -1 0 187.195 -0.268 20 0 ABADRM COC/C=C/C(=O)N(C)CC(=O)[O-] 1593989614 956822646 /nfs/dbraw/zinc/82/26/46/956822646.db2.gz AWXLRWLFLHUDCD-ONEGZZNKSA-N -1 0 187.195 -0.268 20 0 ABADRM COC/C=C/C(=O)NCCC(=O)[O-] 1593989718 956823420 /nfs/dbraw/zinc/82/34/20/956823420.db2.gz BYJDGSOZDRPYBS-NSCUHMNNSA-N -1 0 187.195 -0.220 20 0 ABADRM COC/C=C\C(=O)NCCC(=O)[O-] 1593989717 956823753 /nfs/dbraw/zinc/82/37/53/956823753.db2.gz BYJDGSOZDRPYBS-IHWYPQMZSA-N -1 0 187.195 -0.220 20 0 ABADRM COCCC1CN(C(=O)C(=O)[O-])C1 1593993629 956862201 /nfs/dbraw/zinc/86/22/01/956862201.db2.gz ZBRRMWZDHNNWAD-UHFFFAOYSA-N -1 0 187.195 -0.434 20 0 ABADRM O=C([O-])CCCC(=O)OCCO 5112913 956870804 /nfs/dbraw/zinc/87/08/04/956870804.db2.gz VCGUYZUZNZHTGZ-UHFFFAOYSA-N -1 0 176.168 -0.223 20 0 ABADRM CC1(C)OC[C@@H]2C[C@@]21NC(=O)C(=O)[O-] 1589240855 956885531 /nfs/dbraw/zinc/88/55/31/956885531.db2.gz ZXZKTQXBEOFJLZ-SSDLBLMSSA-N -1 0 199.206 -0.245 20 0 ABADRM CC1(C)OC[C@H]2C[C@]21NC(=O)C(=O)[O-] 1589240852 956886538 /nfs/dbraw/zinc/88/65/38/956886538.db2.gz ZXZKTQXBEOFJLZ-ANLVUFKYSA-N -1 0 199.206 -0.245 20 0 ABADRM C[C@H]1C(=O)N(C)CN1CCC(=O)[O-] 1589259883 957029074 /nfs/dbraw/zinc/02/90/74/957029074.db2.gz WBDUGZXVEUPFCF-LURJTMIESA-N -1 0 186.211 -0.419 20 0 ABADRM C[C@@H]1C(=O)N(C)CN1CCC(=O)[O-] 1589259884 957029132 /nfs/dbraw/zinc/02/91/32/957029132.db2.gz WBDUGZXVEUPFCF-ZCFIWIBFSA-N -1 0 186.211 -0.419 20 0 ABADRM C[C@H]1CN(CC(=O)[O-])CCO1 20020519 957127270 /nfs/dbraw/zinc/12/72/70/957127270.db2.gz JIZCPJRPMZZYOW-LURJTMIESA-N -1 0 159.185 -0.208 20 0 ABADRM O=C([O-])CC(=O)Nc1nncs1 20205245 957128910 /nfs/dbraw/zinc/12/89/10/957128910.db2.gz YQYBHRNEQHYZCS-UHFFFAOYSA-N -1 0 187.180 -0.049 20 0 ABADRM CCC(=O)N[C@H](C(=O)[O-])[C@@H](C)O 21959645 957152292 /nfs/dbraw/zinc/15/22/92/957152292.db2.gz QFOCOCXUVILHJA-XINAWCOVSA-N -1 0 175.184 -0.653 20 0 ABADRM CN(CC(=O)[O-])C(=O)c1ccncn1 82244991 756973797 /nfs/dbraw/zinc/97/37/97/756973797.db2.gz YZZZAMCVPVDWOB-UHFFFAOYSA-N -1 0 195.178 -0.367 20 0 ABADRM O=C(NC1(C(=O)[O-])CC1)c1cnc[nH]1 91383450 756983521 /nfs/dbraw/zinc/98/35/21/756983521.db2.gz ZUIVMKRYKLCGDJ-UHFFFAOYSA-N -1 0 195.178 -0.243 20 0 ABADRM COC(=O)CN(C)CC(=O)[O-] 148802829 756994863 /nfs/dbraw/zinc/99/48/63/756994863.db2.gz JRZSMUJACPNSRJ-UHFFFAOYSA-N -1 0 161.157 -0.824 20 0 ABADRM CO[C@@H](C)C(=O)N1CC(C(=O)[O-])C1 163787631 757004154 /nfs/dbraw/zinc/00/41/54/757004154.db2.gz ZERZVWYNCZYWGB-YFKPBYRVSA-N -1 0 187.195 -0.436 20 0 ABADRM CO[C@H](C)C(=O)N1CC(C(=O)[O-])C1 163787745 757006638 /nfs/dbraw/zinc/00/66/38/757006638.db2.gz ZERZVWYNCZYWGB-RXMQYKEDSA-N -1 0 187.195 -0.436 20 0 ABADRM O=C([O-])COCC(=O)N1CCCO1 164218167 757006914 /nfs/dbraw/zinc/00/69/14/757006914.db2.gz OBSYJDLXJWRKFM-UHFFFAOYSA-N -1 0 189.167 -0.749 20 0 ABADRM C[C@H](NCC(F)(F)CO)C(=O)[O-] 228648062 757034311 /nfs/dbraw/zinc/03/43/11/757034311.db2.gz ICMYDQYKZPVYNS-BYPYZUCNSA-N -1 0 183.154 -0.323 20 0 ABADRM C[C@@H](NCC(F)(F)CO)C(=O)[O-] 228648052 757034538 /nfs/dbraw/zinc/03/45/38/757034538.db2.gz ICMYDQYKZPVYNS-SCSAIBSYSA-N -1 0 183.154 -0.323 20 0 ABADRM O=C([O-])c1cncnc1NCCO 300836950 757055981 /nfs/dbraw/zinc/05/59/81/757055981.db2.gz GAFSPVUFWPVNGP-UHFFFAOYSA-N -1 0 183.167 -0.421 20 0 ABADRM CO[N-]C(=O)[C@@H]1CCC(=O)N1C 306480794 757067001 /nfs/dbraw/zinc/06/70/01/757067001.db2.gz NPNKUQWKQNWPRC-YFKPBYRVSA-N -1 0 172.184 -0.715 20 0 ABADRM O=C(NCc1n[nH]c(=O)[n-]1)C1CC1 306709870 757073093 /nfs/dbraw/zinc/07/30/93/757073093.db2.gz SHIRCVLVNCRILJ-UHFFFAOYSA-N -1 0 182.183 -0.876 20 0 ABADRM C[C@@H](NC(=O)C1=CCOCC1)C(=O)[O-] 1262176791 957274459 /nfs/dbraw/zinc/27/44/59/957274459.db2.gz ZFJGRHILOBGLGW-ZCFIWIBFSA-N -1 0 199.206 -0.078 20 0 ABADRM C[C@H](NC(=O)C1=CCOCC1)C(=O)[O-] 1262176790 957275036 /nfs/dbraw/zinc/27/50/36/957275036.db2.gz ZFJGRHILOBGLGW-LURJTMIESA-N -1 0 199.206 -0.078 20 0 ABADRM CCOCCO[N-]C(=O)[C@@H](C)O 308076349 757099824 /nfs/dbraw/zinc/09/98/24/757099824.db2.gz CZSRZSLNMVBCNL-ZCFIWIBFSA-N -1 0 177.200 -0.549 20 0 ABADRM C[C@@](O)(CNC(=O)C(F)F)C(=O)[O-] 235382300 571861356 /nfs/dbraw/zinc/86/13/56/571861356.db2.gz IJDLTSFGFSIVEN-ZCFIWIBFSA-N -1 0 197.137 -0.797 20 0 ABADRM CCOCCO[N-]C(=O)[C@H](C)O 308076344 757101341 /nfs/dbraw/zinc/10/13/41/757101341.db2.gz CZSRZSLNMVBCNL-LURJTMIESA-N -1 0 177.200 -0.549 20 0 ABADRM C[C@@H](O)C(=O)N1CCC[C@H]1C(=O)[O-] 39340625 571923035 /nfs/dbraw/zinc/92/30/35/571923035.db2.gz JFSJTTPJLNOARZ-RITPCOANSA-N -1 0 187.195 -0.557 20 0 ABADRM CCCN(CC(=O)[O-])CC(=O)NC 38021762 957348074 /nfs/dbraw/zinc/34/80/74/957348074.db2.gz XDDVTOUVYBBXCG-UHFFFAOYSA-N -1 0 188.227 -0.471 20 0 ABADRM CC(=O)CCC(=O)OCC(=O)[O-] 39333757 957358508 /nfs/dbraw/zinc/35/85/08/957358508.db2.gz XHKNASUMRJQLBA-UHFFFAOYSA-N -1 0 174.152 -0.017 20 0 ABADRM CCCCN(CC(N)=O)CC(=O)[O-] 44415455 957444944 /nfs/dbraw/zinc/44/49/44/957444944.db2.gz RSDMWRULXIYTRG-UHFFFAOYSA-N -1 0 188.227 -0.342 20 0 ABADRM C=CC(=O)N(C)Cc1n[n-]c(=O)o1 585124531 757242903 /nfs/dbraw/zinc/24/29/03/757242903.db2.gz HAWUBIWKYVLNSH-UHFFFAOYSA-N -1 0 183.167 -0.080 20 0 ABADRM C[C@]1(C(=O)NCC(=O)[O-])CCOC1 642856432 757273919 /nfs/dbraw/zinc/27/39/19/757273919.db2.gz LBJRVPNNTLUJEI-QMMMGPOBSA-N -1 0 187.195 -0.386 20 0 ABADRM C[C@@]1(C(=O)NCC(=O)[O-])CCOC1 642856431 757277281 /nfs/dbraw/zinc/27/72/81/757277281.db2.gz LBJRVPNNTLUJEI-MRVPVSSYSA-N -1 0 187.195 -0.386 20 0 ABADRM CCOCCNC(=O)CC(=O)[O-] 50914033 957495866 /nfs/dbraw/zinc/49/58/66/957495866.db2.gz XCTFUHKWFDYGED-UHFFFAOYSA-N -1 0 175.184 -0.386 20 0 ABADRM CCCN(CCO)C(=O)CC(=O)[O-] 50917064 957497421 /nfs/dbraw/zinc/49/74/21/957497421.db2.gz ZAYSVFFQEDNTMN-UHFFFAOYSA-N -1 0 189.211 -0.308 20 0 ABADRM Cc1n[nH]cc1CNC(=O)CC(=O)[O-] 50917631 957498038 /nfs/dbraw/zinc/49/80/38/957498038.db2.gz OYYRNXSQMNJYKV-UHFFFAOYSA-N -1 0 197.194 -0.191 20 0 ABADRM CCN([C@@H](C)C(=O)[O-])S(C)(=O)=O 642867838 757281255 /nfs/dbraw/zinc/28/12/55/757281255.db2.gz AXIQDJWYVVZXPK-YFKPBYRVSA-N -1 0 195.240 -0.259 20 0 ABADRM C[C@@H]1CO[C@H](C(=O)NCC(=O)[O-])C1 642876762 757281275 /nfs/dbraw/zinc/28/12/75/757281275.db2.gz RLRXCQFYKOIGIM-WDSKDSINSA-N -1 0 187.195 -0.388 20 0 ABADRM Cc1noc(CNC(=O)CC(=O)[O-])n1 50917634 957498492 /nfs/dbraw/zinc/49/84/92/957498492.db2.gz KZKAVNXEFMLTNU-UHFFFAOYSA-N -1 0 199.166 -0.531 20 0 ABADRM COC(=O)[C@H](C)NC(=O)CC(=O)[O-] 50918397 957499318 /nfs/dbraw/zinc/49/93/18/957499318.db2.gz UACMRTZMIXBOED-BYPYZUCNSA-N -1 0 189.167 -0.861 20 0 ABADRM COC(=O)CCNC(=O)CC(=O)[O-] 50918944 957500068 /nfs/dbraw/zinc/50/00/68/957500068.db2.gz JSCGZMSGMYOKJZ-UHFFFAOYSA-N -1 0 189.167 -0.860 20 0 ABADRM COC(CNC(=O)CC(=O)[O-])OC 50918843 957500207 /nfs/dbraw/zinc/50/02/07/957500207.db2.gz YQJCUDYJYWTXIJ-UHFFFAOYSA-N -1 0 191.183 -0.804 20 0 ABADRM O=C([O-])CC(=O)NCCn1ccnc1 50919044 957500224 /nfs/dbraw/zinc/50/02/24/957500224.db2.gz PYAPNRYJNPZYEM-UHFFFAOYSA-N -1 0 197.194 -0.526 20 0 ABADRM O=C([O-])CC(=O)NCc1cc[nH]n1 50919046 957500237 /nfs/dbraw/zinc/50/02/37/957500237.db2.gz CCAXGYPURVJBPR-UHFFFAOYSA-N -1 0 183.167 -0.499 20 0 ABADRM C[C@H]1CO[C@H](C(=O)NCC(=O)[O-])C1 642876761 757283719 /nfs/dbraw/zinc/28/37/19/757283719.db2.gz RLRXCQFYKOIGIM-RITPCOANSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@@H]1CO[C@@H](C(=O)NCC(=O)[O-])C1 642876759 757283948 /nfs/dbraw/zinc/28/39/48/757283948.db2.gz RLRXCQFYKOIGIM-NTSWFWBYSA-N -1 0 187.195 -0.388 20 0 ABADRM COC(=O)[C@@H](C)NC(=O)CC(=O)[O-] 50919249 957501223 /nfs/dbraw/zinc/50/12/23/957501223.db2.gz UACMRTZMIXBOED-SCSAIBSYSA-N -1 0 189.167 -0.861 20 0 ABADRM CCN([C@H](C)C(=O)[O-])S(C)(=O)=O 642867837 757289009 /nfs/dbraw/zinc/28/90/09/757289009.db2.gz AXIQDJWYVVZXPK-RXMQYKEDSA-N -1 0 195.240 -0.259 20 0 ABADRM C[C@H]1CO[C@@H](C(=O)NCC(=O)[O-])C1 642876760 757289278 /nfs/dbraw/zinc/28/92/78/757289278.db2.gz RLRXCQFYKOIGIM-PHDIDXHHSA-N -1 0 187.195 -0.388 20 0 ABADRM CCCO[N-]C(=O)[C@@H](C)NC(C)=O 686773706 757310871 /nfs/dbraw/zinc/31/08/71/757310871.db2.gz COGQLADZLGHVHG-ZCFIWIBFSA-N -1 0 188.227 -0.031 20 0 ABADRM CCCO[N-]C(=O)CN(C)C(C)=O 686773750 757311048 /nfs/dbraw/zinc/31/10/48/757311048.db2.gz FFIQUKOAWQFPNB-UHFFFAOYSA-N -1 0 188.227 -0.078 20 0 ABADRM CCCO[N-]C(=O)[C@H]1COCCO1 686773747 757312117 /nfs/dbraw/zinc/31/21/17/757312117.db2.gz FDTJVUVSRDVWCC-SSDOTTSWSA-N -1 0 189.211 -0.140 20 0 ABADRM CCCO[N-]C(=O)[C@H](C)NC(C)=O 686773705 757312578 /nfs/dbraw/zinc/31/25/78/757312578.db2.gz COGQLADZLGHVHG-LURJTMIESA-N -1 0 188.227 -0.031 20 0 ABADRM CCCO[N-]C(=O)[C@@H]1COCCO1 686773748 757313918 /nfs/dbraw/zinc/31/39/18/757313918.db2.gz FDTJVUVSRDVWCC-ZETCQYMHSA-N -1 0 189.211 -0.140 20 0 ABADRM CCCO[N-]C(=O)[C@H]1CCC(=O)N1 686771334 757315795 /nfs/dbraw/zinc/31/57/95/757315795.db2.gz JGKQZFMPFWUHNV-ZCFIWIBFSA-N -1 0 186.211 -0.277 20 0 ABADRM CO[C@@H]1C[C@H]1C(=O)NCCC(=O)[O-] 689894596 757347923 /nfs/dbraw/zinc/34/79/23/757347923.db2.gz RQMLBNVGZCGWMZ-PHDIDXHHSA-N -1 0 187.195 -0.388 20 0 ABADRM CO[C@@H]1C[C@H]1C(=O)N[C@@H](C)C(=O)[O-] 689897522 757351990 /nfs/dbraw/zinc/35/19/90/757351990.db2.gz YDKJWBCPWSMUAP-KVQBGUIXSA-N -1 0 187.195 -0.389 20 0 ABADRM CO[C@@H]1C[C@H]1C(=O)N[C@H](C)C(=O)[O-] 689897519 757353644 /nfs/dbraw/zinc/35/36/44/757353644.db2.gz YDKJWBCPWSMUAP-HSUXUTPPSA-N -1 0 187.195 -0.389 20 0 ABADRM O=C(NO)[C@H]1CC[C@H]1C(=O)[O-] 60261273 957571571 /nfs/dbraw/zinc/57/15/71/957571571.db2.gz AUQHDSGQIIPAKY-IUYQGCFVSA-N -1 0 159.141 -0.397 20 0 ABADRM COC[C@@H](OC)C(=O)[N-]OC 691132193 757354591 /nfs/dbraw/zinc/35/45/91/757354591.db2.gz NEOLJJWXIATWDT-RXMQYKEDSA-N -1 0 163.173 -0.675 20 0 ABADRM COC[C@H](OC)C(=O)[N-]OC 691132200 757356173 /nfs/dbraw/zinc/35/61/73/757356173.db2.gz NEOLJJWXIATWDT-YFKPBYRVSA-N -1 0 163.173 -0.675 20 0 ABADRM CCO[N-]C(=O)[C@@H](COC)OC 691148361 757357318 /nfs/dbraw/zinc/35/73/18/757357318.db2.gz OGAGTJNHSDRINV-ZCFIWIBFSA-N -1 0 177.200 -0.285 20 0 ABADRM CCO[N-]C(=O)[C@H](COC)OC 691148360 757359248 /nfs/dbraw/zinc/35/92/48/757359248.db2.gz OGAGTJNHSDRINV-LURJTMIESA-N -1 0 177.200 -0.285 20 0 ABADRM CCN(CC(N)=O)C(C)(C)C(=O)[O-] 61176892 957577729 /nfs/dbraw/zinc/57/77/29/957577729.db2.gz LHTPHXOUYNWVPX-UHFFFAOYSA-N -1 0 188.227 -0.343 20 0 ABADRM O=C([O-])CC(=O)N1CC[C@H](O)C1 61714055 957584163 /nfs/dbraw/zinc/58/41/63/957584163.db2.gz MSBXBOBCIREJQP-YFKPBYRVSA-N -1 0 173.168 -0.946 20 0 ABADRM C/C(=C\CNS(C)(=O)=O)C(=O)[O-] 692477781 757375616 /nfs/dbraw/zinc/37/56/16/757375616.db2.gz OAHHCLFXZOYIDK-HWKANZROSA-N -1 0 193.224 -0.434 20 0 ABADRM C/C(=C/CNS(C)(=O)=O)C(=O)[O-] 692477786 757375965 /nfs/dbraw/zinc/37/59/65/757375965.db2.gz OAHHCLFXZOYIDK-HYXAFXHYSA-N -1 0 193.224 -0.434 20 0 ABADRM COCCO[N-]C(=O)C(OC)OC 692557510 757376625 /nfs/dbraw/zinc/37/66/25/757376625.db2.gz RKCLUPMDLNCPRB-UHFFFAOYSA-N -1 0 193.199 -0.701 20 0 ABADRM CCO[N-]C(=O)C(OC)OC 692635887 757377108 /nfs/dbraw/zinc/37/71/08/757377108.db2.gz VZUYFGGVKAQSON-UHFFFAOYSA-N -1 0 163.173 -0.327 20 0 ABADRM CO[N-]C(=O)C(OC)OC 692635916 757378255 /nfs/dbraw/zinc/37/82/55/757378255.db2.gz WVBVMQOKVXTHHA-UHFFFAOYSA-N -1 0 149.146 -0.717 20 0 ABADRM C[C@H](C(=O)[O-])n1cc(CO)nn1 62430653 957602330 /nfs/dbraw/zinc/60/23/30/957602330.db2.gz LLWPMQFDHRDRLJ-SCSAIBSYSA-N -1 0 171.156 -0.584 20 0 ABADRM COCC(=O)N[C@H]1C[C@@H](C(=O)[O-])C1 693441446 757386975 /nfs/dbraw/zinc/38/69/75/757386975.db2.gz KTOHALGRXDXQLD-OLQVQODUSA-N -1 0 187.195 -0.388 20 0 ABADRM COCC(=O)N[C@H]1CC=C(C(=O)[O-])C1 695017280 757401890 /nfs/dbraw/zinc/40/18/90/757401890.db2.gz UIKDCSXTJFKNGL-ZETCQYMHSA-N -1 0 199.206 -0.078 20 0 ABADRM COCC(=O)N[C@@H]1CC=C(C(=O)[O-])C1 695017278 757408021 /nfs/dbraw/zinc/40/80/21/757408021.db2.gz UIKDCSXTJFKNGL-SSDOTTSWSA-N -1 0 199.206 -0.078 20 0 ABADRM C[C@@H](CC(=O)[O-])SC[C@@H](O)CO 86658892 572970198 /nfs/dbraw/zinc/97/01/98/572970198.db2.gz IGKKFKFYAVVIPM-WDSKDSINSA-N -1 0 194.252 -0.064 20 0 ABADRM Cc1cc(=O)n(CC(=O)C(=O)[O-])cn1 1594270992 957674665 /nfs/dbraw/zinc/67/46/65/957674665.db2.gz FMDGHOFXCQALPR-UHFFFAOYSA-N -1 0 196.162 -0.795 20 0 ABADRM O=C([O-])COCC(=O)N[C@@H]1C=CCC1 698326927 757459396 /nfs/dbraw/zinc/45/93/96/757459396.db2.gz IAZQJRALOMYMOG-SSDOTTSWSA-N -1 0 199.206 -0.078 20 0 ABADRM O=C([O-])COCC(=O)N[C@H]1C=CCC1 698326931 757462854 /nfs/dbraw/zinc/46/28/54/757462854.db2.gz IAZQJRALOMYMOG-ZETCQYMHSA-N -1 0 199.206 -0.078 20 0 ABADRM C[C@H](O)C(C)(C)NC(=O)CC(=O)[O-] 128543868 573062936 /nfs/dbraw/zinc/06/29/36/573062936.db2.gz VZEYZNNQOOTJFX-YFKPBYRVSA-N -1 0 189.211 -0.263 20 0 ABADRM CCCO[N-]C(=O)[C@H](C)NC(N)=O 699800867 757470533 /nfs/dbraw/zinc/47/05/33/757470533.db2.gz SJLPXSIIKXQVFB-YFKPBYRVSA-N -1 0 189.215 -0.499 20 0 ABADRM CCCO[N-]C(=O)Cn1cncn1 699852404 757477743 /nfs/dbraw/zinc/47/77/43/757477743.db2.gz YZAFGDCNJQMCBK-UHFFFAOYSA-N -1 0 184.199 -0.264 20 0 ABADRM O=C([O-])COC(=O)[C@H]1CCCO1 308087292 572662516 /nfs/dbraw/zinc/66/25/16/572662516.db2.gz POKMTXQNGQHYQT-RXMQYKEDSA-N -1 0 174.152 -0.207 20 0 ABADRM O=C([O-])COCCNC(=O)C(F)F 236418617 572679013 /nfs/dbraw/zinc/67/90/13/572679013.db2.gz ZOSVUOWNTFDCAQ-UHFFFAOYSA-N -1 0 197.137 -0.531 20 0 ABADRM CN(C)C(=O)NC[C@](C)(O)C(=O)[O-] 85231939 572706452 /nfs/dbraw/zinc/70/64/52/572706452.db2.gz VLKUHEDCWSIABG-ZETCQYMHSA-N -1 0 190.199 -0.907 20 0 ABADRM COC(=O)NC[C@@](C)(O)C(=O)[O-] 85231653 572706568 /nfs/dbraw/zinc/70/65/68/572706568.db2.gz HHHMLHSMTQNTKU-ZCFIWIBFSA-N -1 0 177.156 -0.822 20 0 ABADRM CN1CC[C@H](N(C)CC(=O)[O-])C1=O 70652218 572720886 /nfs/dbraw/zinc/72/08/86/572720886.db2.gz HJJGGANPSOTWCS-LURJTMIESA-N -1 0 186.211 -0.767 20 0 ABADRM CC[C@H](O)Cn1cc(CC(=O)[O-])nn1 82017890 957782226 /nfs/dbraw/zinc/78/22/26/957782226.db2.gz HHYSZBRHDCZEBZ-ZETCQYMHSA-N -1 0 199.210 -0.324 20 0 ABADRM CC(C)(F)C(=O)[N-]OCCO 307638056 572748275 /nfs/dbraw/zinc/74/82/75/572748275.db2.gz XPCFRFAVRUPCPH-UHFFFAOYSA-N -1 0 165.164 -0.225 20 0 ABADRM C[C@H](O)Cn1cc(CC(=O)[O-])nn1 82018164 957782933 /nfs/dbraw/zinc/78/29/33/957782933.db2.gz GAFQGPSGTICUTJ-YFKPBYRVSA-N -1 0 185.183 -0.714 20 0 ABADRM O=C([O-])CNC(=O)c1ccncn1 82244997 957784052 /nfs/dbraw/zinc/78/40/52/957784052.db2.gz RRGLPKGZHNIXAK-UHFFFAOYSA-N -1 0 181.151 -0.709 20 0 ABADRM CON(C(=O)[C@@H](C)O)[C@H](C)C(=O)[O-] 1594034199 957793808 /nfs/dbraw/zinc/79/38/08/957793808.db2.gz NLDPNXWDGXCKTC-RFZPGFLSSA-N -1 0 191.183 -0.770 20 0 ABADRM CON(C(=O)[C@H](C)O)[C@H](C)C(=O)[O-] 1594034200 957793936 /nfs/dbraw/zinc/79/39/36/957793936.db2.gz NLDPNXWDGXCKTC-UHNVWZDZSA-N -1 0 191.183 -0.770 20 0 ABADRM CON(C(=O)[C@@H](C)O)[C@@H](C)C(=O)[O-] 1594034197 957794488 /nfs/dbraw/zinc/79/44/88/957794488.db2.gz NLDPNXWDGXCKTC-CRCLSJGQSA-N -1 0 191.183 -0.770 20 0 ABADRM CON(C(=O)[C@H](C)O)[C@@H](C)C(=O)[O-] 1594034202 957794586 /nfs/dbraw/zinc/79/45/86/957794586.db2.gz NLDPNXWDGXCKTC-WHFBIAKZSA-N -1 0 191.183 -0.770 20 0 ABADRM Cc1cc(C(=O)OCC(=O)[O-])n[nH]1 1594288931 957804727 /nfs/dbraw/zinc/80/47/27/957804727.db2.gz FSCRRAYQFXIWKG-UHFFFAOYSA-N -1 0 184.151 -0.040 20 0 ABADRM Cc1cc(C(=O)OCC(=O)[O-])n(C)n1 1594289187 957808746 /nfs/dbraw/zinc/80/87/46/957808746.db2.gz NUUPEDFSGHLONV-UHFFFAOYSA-N -1 0 198.178 -0.030 20 0 ABADRM CC(C)=CC(=O)NCc1nc(=O)o[n-]1 1116367826 757584096 /nfs/dbraw/zinc/58/40/96/757584096.db2.gz STQMWWOTJWJKBV-UHFFFAOYSA-N -1 0 197.194 -0.055 20 0 ABADRM CCCCNC(=O)Cc1nc(=O)o[n-]1 1116487232 757600793 /nfs/dbraw/zinc/60/07/93/757600793.db2.gz YFWRKHABZLVSIA-UHFFFAOYSA-N -1 0 199.210 -0.178 20 0 ABADRM O=C([N-]N1CN=NC1=O)c1c[nH]cn1 1116530657 757606055 /nfs/dbraw/zinc/60/60/55/757606055.db2.gz NUIAVOBRPNMDPE-UHFFFAOYSA-N -1 0 194.154 -0.909 20 0 ABADRM O=C(CC1CC1)NCc1nc(=O)o[n-]1 1116446492 757609866 /nfs/dbraw/zinc/60/98/66/757609866.db2.gz VKFSSODJDNYCFF-UHFFFAOYSA-N -1 0 197.194 -0.221 20 0 ABADRM C[C@H]1C[C@@H]1C(=O)NCc1nc(=O)o[n-]1 1116626196 757611446 /nfs/dbraw/zinc/61/14/46/757611446.db2.gz MOLLUPGNQKGJTN-WHFBIAKZSA-N -1 0 197.194 -0.365 20 0 ABADRM CO[C@@H]1CCN(C(=O)CC(=O)[O-])C1 83916908 957841392 /nfs/dbraw/zinc/84/13/92/957841392.db2.gz OMVKMGKCVOAYKG-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM CO[N-]C(=O)c1cn(C)c(C)cc1=O 1116969473 757614087 /nfs/dbraw/zinc/61/40/87/757614087.db2.gz NQXADRGZSPLGLK-UHFFFAOYSA-N -1 0 196.206 -0.015 20 0 ABADRM C/C=C/C(=O)N[C@H](COC)C(=O)[O-] 88000053 572914123 /nfs/dbraw/zinc/91/41/23/572914123.db2.gz PZBNCIUUFGBCOG-FCJGRKLLSA-N -1 0 187.195 -0.222 20 0 ABADRM O=C(CO)[N-]OCc1cccnc1 308202773 572930986 /nfs/dbraw/zinc/93/09/86/572930986.db2.gz ZZLSNXLZFQVODT-UHFFFAOYSA-N -1 0 182.179 -0.378 20 0 ABADRM CNC(=O)c1c[n-]n2c(=O)ccnc12 1116953657 757622483 /nfs/dbraw/zinc/62/24/83/757622483.db2.gz QEDYUTIRDCAKTP-UHFFFAOYSA-N -1 0 192.178 -0.618 20 0 ABADRM CC[C@H](C)C(=O)NC[C@H](O)C(=O)[O-] 85225499 957881853 /nfs/dbraw/zinc/88/18/53/957881853.db2.gz KAFDFEZYJLZQGE-WDSKDSINSA-N -1 0 189.211 -0.406 20 0 ABADRM O=C(NC[C@H](O)C(=O)[O-])C1CC=CC1 85225555 957882215 /nfs/dbraw/zinc/88/22/15/957882215.db2.gz HGSXGGOGHLGRGY-ZETCQYMHSA-N -1 0 199.206 -0.486 20 0 ABADRM O=C(NC[C@H](O)C(=O)[O-])C1CCC1 85225542 957882654 /nfs/dbraw/zinc/88/26/54/957882654.db2.gz FVIOHKYLXKHAPV-LURJTMIESA-N -1 0 187.195 -0.652 20 0 ABADRM CCCC(=O)NC[C@H](O)C(=O)[O-] 85225422 957882741 /nfs/dbraw/zinc/88/27/41/957882741.db2.gz ZUZKCUXZROJFQZ-YFKPBYRVSA-N -1 0 175.184 -0.652 20 0 ABADRM O=C(CC1CC1)NC[C@H](O)C(=O)[O-] 85226318 957883877 /nfs/dbraw/zinc/88/38/77/957883877.db2.gz YAULKTAEOMTLAS-LURJTMIESA-N -1 0 187.195 -0.652 20 0 ABADRM CONC(=O)N[C@H]1C[C@@H](C(=O)[O-])C1 1594042510 957889023 /nfs/dbraw/zinc/88/90/23/957889023.db2.gz PAWWWYJHAUFFLQ-SYDPRGILSA-N -1 0 188.183 -0.290 20 0 ABADRM CONC(=O)NC[C@H](C)C(=O)[O-] 1594042587 957890543 /nfs/dbraw/zinc/89/05/43/957890543.db2.gz RWUXGWILNSYCCA-BYPYZUCNSA-N -1 0 176.172 -0.432 20 0 ABADRM CONC(=O)NC[C@@H](C)C(=O)[O-] 1594042588 957890856 /nfs/dbraw/zinc/89/08/56/957890856.db2.gz RWUXGWILNSYCCA-SCSAIBSYSA-N -1 0 176.172 -0.432 20 0 ABADRM CONC(=O)N[C@@H](C)CC(=O)[O-] 1594042715 957892101 /nfs/dbraw/zinc/89/21/01/957892101.db2.gz YCWCZNAPZPUKRR-BYPYZUCNSA-N -1 0 176.172 -0.290 20 0 ABADRM CONC(=O)N[C@H](C)CC(=O)[O-] 1594042716 957893750 /nfs/dbraw/zinc/89/37/50/957893750.db2.gz YCWCZNAPZPUKRR-SCSAIBSYSA-N -1 0 176.172 -0.290 20 0 ABADRM C[C@@H](NC(=O)c1cnnn1C)C(=O)[O-] 1118176989 757663226 /nfs/dbraw/zinc/66/32/26/757663226.db2.gz REMUSAREJJBTFX-SCSAIBSYSA-N -1 0 198.182 -0.982 20 0 ABADRM C=CC(=O)N1CCO[C@H](CC(=O)[O-])C1 85616612 957904628 /nfs/dbraw/zinc/90/46/28/957904628.db2.gz DMVGHRFXSXDBDD-SSDOTTSWSA-N -1 0 199.206 -0.126 20 0 ABADRM C=CC(=O)N1CCO[C@@H](CC(=O)[O-])C1 85616620 957904872 /nfs/dbraw/zinc/90/48/72/957904872.db2.gz DMVGHRFXSXDBDD-ZETCQYMHSA-N -1 0 199.206 -0.126 20 0 ABADRM CO[C@@H]1C[C@H]1C(=O)OCC(=O)[O-] 1594044544 957912064 /nfs/dbraw/zinc/91/20/64/957912064.db2.gz OKORPBLAASUKML-RFZPGFLSSA-N -1 0 174.152 -0.351 20 0 ABADRM CCCO[N-]C(=O)[C@H]1CCNC1=O 1118713972 757704990 /nfs/dbraw/zinc/70/49/90/757704990.db2.gz JGQHCWJWRLDQJU-LURJTMIESA-N -1 0 186.211 -0.420 20 0 ABADRM CCCO[N-]C(=O)[C@@H]1CCNC1=O 1118713973 757711807 /nfs/dbraw/zinc/71/18/07/757711807.db2.gz JGQHCWJWRLDQJU-ZCFIWIBFSA-N -1 0 186.211 -0.420 20 0 ABADRM C[C@H](O)CNC(=O)c1cc(=O)n(C)[n-]1 1118752049 757715319 /nfs/dbraw/zinc/71/53/19/757715319.db2.gz IPGPUXPDJVAULD-YFKPBYRVSA-N -1 0 199.210 -0.764 20 0 ABADRM O=C([O-])CNC(=O)c1ccc(O)cn1 1574892739 957958860 /nfs/dbraw/zinc/95/88/60/957958860.db2.gz ICXPZUNKZIIJEG-UHFFFAOYSA-N -1 0 196.162 -0.398 20 0 ABADRM CO[N-]C(=O)Cc1nc[nH]n1 1118979364 757724202 /nfs/dbraw/zinc/72/42/02/757724202.db2.gz SGGWPKPWPCXMFF-UHFFFAOYSA-N -1 0 156.145 -0.975 20 0 ABADRM CCO[N-]C(=O)c1cc(=O)n(C)cn1 1119306132 757741191 /nfs/dbraw/zinc/74/11/91/757741191.db2.gz MSBKJEZLGJMYPS-UHFFFAOYSA-N -1 0 197.194 -0.538 20 0 ABADRM NC(=O)C(=O)[N-]OCC1CCC1 1119108040 757747880 /nfs/dbraw/zinc/74/78/80/757747880.db2.gz KXUHXYQTSCYGDR-UHFFFAOYSA-N -1 0 172.184 -0.680 20 0 ABADRM C[C@H](O)CN1C[C@@H](F)C[C@H]1C(=O)[O-] 1119540152 757774951 /nfs/dbraw/zinc/77/49/51/757774951.db2.gz GDBMQAPNGVNYGK-ACZMJKKPSA-N -1 0 191.202 -0.136 20 0 ABADRM O=C(CO)N[C@H](CC(F)F)C(=O)[O-] 1119581020 757778085 /nfs/dbraw/zinc/77/80/85/757778085.db2.gz UBLBQHJLEBTFFX-GSVOUGTGSA-N -1 0 197.137 -0.797 20 0 ABADRM O=C([O-])C1(NC(=O)[C@H]2C[C@@H](O)C2)CC1 1119577455 757779181 /nfs/dbraw/zinc/77/91/81/757779181.db2.gz JKEARUFHLDLIQO-OLQVQODUSA-N -1 0 199.206 -0.509 20 0 ABADRM C/C=C(/C)C(=O)N[C@H](CO)C(=O)[O-] 1119585116 757780248 /nfs/dbraw/zinc/78/02/48/757780248.db2.gz KNUNENDSYCUBRY-CWVDAHFDSA-N -1 0 187.195 -0.486 20 0 ABADRM Cc1cnn(C)c1C(=O)NCC(=O)[O-] 1119569045 757782216 /nfs/dbraw/zinc/78/22/16/757782216.db2.gz YIADENFOKDLGNO-UHFFFAOYSA-N -1 0 197.194 -0.457 20 0 ABADRM O=C([O-])CNC(=O)c1coc(CO)c1 1119569032 757782277 /nfs/dbraw/zinc/78/22/77/757782277.db2.gz YFIBXEUCNFTXSK-UHFFFAOYSA-N -1 0 199.162 -0.414 20 0 ABADRM C/C=C(\C)C(=O)N[C@H](CO)C(=O)[O-] 1119585117 757785239 /nfs/dbraw/zinc/78/52/39/757785239.db2.gz KNUNENDSYCUBRY-MXTDHUQFSA-N -1 0 187.195 -0.486 20 0 ABADRM O=C(CO)N[C@@H](CC(F)F)C(=O)[O-] 1119581021 757788859 /nfs/dbraw/zinc/78/88/59/757788859.db2.gz UBLBQHJLEBTFFX-VKHMYHEASA-N -1 0 197.137 -0.797 20 0 ABADRM C[C@H](NC(=O)c1cnnn1C)C(=O)[O-] 1119575052 757791655 /nfs/dbraw/zinc/79/16/55/757791655.db2.gz REMUSAREJJBTFX-BYPYZUCNSA-N -1 0 198.182 -0.982 20 0 ABADRM O=C(CCCF)N[C@@H](CO)C(=O)[O-] 1119586649 757793029 /nfs/dbraw/zinc/79/30/29/757793029.db2.gz DIHADXQJIKXULV-YFKPBYRVSA-N -1 0 193.174 -0.702 20 0 ABADRM CCNC(=O)N[C@@H](COC)C(=O)[O-] 88000313 958037796 /nfs/dbraw/zinc/03/77/96/958037796.db2.gz NIQIQFFKWKODFU-YFKPBYRVSA-N -1 0 190.199 -0.595 20 0 ABADRM CCNC(=O)N[C@H](COC)C(=O)[O-] 88000314 958038155 /nfs/dbraw/zinc/03/81/55/958038155.db2.gz NIQIQFFKWKODFU-RXMQYKEDSA-N -1 0 190.199 -0.595 20 0 ABADRM Cc1ncc(CC(=O)NCC(=O)[O-])o1 1119638640 757796108 /nfs/dbraw/zinc/79/61/08/757796108.db2.gz QGJZWTITWHPSBO-UHFFFAOYSA-N -1 0 198.178 -0.274 20 0 ABADRM O=C(NC1(C(=O)[O-])CC1)c1ncc[nH]1 1119643633 757801104 /nfs/dbraw/zinc/80/11/04/757801104.db2.gz DYNKPABTNSMZLD-UHFFFAOYSA-N -1 0 195.178 -0.243 20 0 ABADRM CN(CC(=O)[O-])C(=O)[C@H]1C[C@H]1F 1345038447 958044705 /nfs/dbraw/zinc/04/47/05/958044705.db2.gz LKJRVJKUCUMDDX-CRCLSJGQSA-N -1 0 175.159 -0.113 20 0 ABADRM CN(CC(=O)[O-])C(=O)[C@@H]1C[C@H]1F 1345038451 958045562 /nfs/dbraw/zinc/04/55/62/958045562.db2.gz LKJRVJKUCUMDDX-RFZPGFLSSA-N -1 0 175.159 -0.113 20 0 ABADRM CN(CC(=O)[O-])C(=O)[C@@H]1C[C@@H]1F 1345038452 958045683 /nfs/dbraw/zinc/04/56/83/958045683.db2.gz LKJRVJKUCUMDDX-UHNVWZDZSA-N -1 0 175.159 -0.113 20 0 ABADRM CN(CC(=O)[O-])C(=O)[C@H]1C[C@@H]1F 1345038453 958045875 /nfs/dbraw/zinc/04/58/75/958045875.db2.gz LKJRVJKUCUMDDX-WHFBIAKZSA-N -1 0 175.159 -0.113 20 0 ABADRM CC(C)Cn1[n-]c(CC(N)=O)cc1=O 1119746777 757802986 /nfs/dbraw/zinc/80/29/86/757802986.db2.gz QZODHILXDFSJNA-UHFFFAOYSA-N -1 0 197.238 -0.140 20 0 ABADRM CC(=O)C[C@H](NC=O)C(=O)[O-] 88077393 573065368 /nfs/dbraw/zinc/06/53/68/573065368.db2.gz KLJYBGIJKYMCMM-YFKPBYRVSA-N -1 0 159.141 -0.835 20 0 ABADRM CO[N-]C(=O)CNC(=O)CC1CC1 1120080399 757805280 /nfs/dbraw/zinc/80/52/80/757805280.db2.gz XULWUPWBVFVXCU-UHFFFAOYSA-N -1 0 186.211 -0.420 20 0 ABADRM CCC(=O)C[C@H](NC(C)=O)C(=O)[O-] 88077413 573065458 /nfs/dbraw/zinc/06/54/58/573065458.db2.gz CHSWXPRQVRLMND-ZETCQYMHSA-N -1 0 187.195 -0.055 20 0 ABADRM CC[C@@H](F)C(=O)[N-]OCCO 1120637678 757813282 /nfs/dbraw/zinc/81/32/82/757813282.db2.gz VKKNCTCSPVABEP-RXMQYKEDSA-N -1 0 165.164 -0.225 20 0 ABADRM CC[C@H](F)C(=O)[N-]OCC(N)=O 1120628456 757813715 /nfs/dbraw/zinc/81/37/15/757813715.db2.gz QJHXTAAOEKFIMI-BYPYZUCNSA-N -1 0 178.163 -0.732 20 0 ABADRM CC[C@H](F)C(=O)[N-]OCCO 1120637679 757814548 /nfs/dbraw/zinc/81/45/48/757814548.db2.gz VKKNCTCSPVABEP-YFKPBYRVSA-N -1 0 165.164 -0.225 20 0 ABADRM CC[C@@H](F)C(=O)[N-]OCC(N)=O 1120628457 757815044 /nfs/dbraw/zinc/81/50/44/757815044.db2.gz QJHXTAAOEKFIMI-SCSAIBSYSA-N -1 0 178.163 -0.732 20 0 ABADRM C[C@@H]1CC[C@H](C(=O)[O-])N1CC(N)=O 1346139735 958060061 /nfs/dbraw/zinc/06/00/61/958060061.db2.gz SAHSFWBFIPTTCF-PHDIDXHHSA-N -1 0 186.211 -0.591 20 0 ABADRM CO[N-]C(=O)CNc1ncc(O)cn1 1120877035 757821702 /nfs/dbraw/zinc/82/17/02/757821702.db2.gz UYEHGHVITZGJEP-UHFFFAOYSA-N -1 0 198.182 -0.728 20 0 ABADRM C[C@@H](NC(=O)[C@H]1C[C@@H]1F)C(=O)[O-] 1123278483 757846779 /nfs/dbraw/zinc/84/67/79/757846779.db2.gz YETNHOHATDADNY-WISUUJSJSA-N -1 0 175.159 -0.066 20 0 ABADRM O=C([O-])C1CN(C(=O)[C@H]2C[C@@H](O)C2)C1 1123391119 757847117 /nfs/dbraw/zinc/84/71/17/757847117.db2.gz NNLLRZMWGPXPSZ-IAQIWYKVSA-N -1 0 199.206 -0.700 20 0 ABADRM C[C@@H](NC(=O)[C@@H]1C[C@H]1F)C(=O)[O-] 1123278479 757847234 /nfs/dbraw/zinc/84/72/34/757847234.db2.gz YETNHOHATDADNY-UOWFLXDJSA-N -1 0 175.159 -0.066 20 0 ABADRM C[C@H](NC(=O)[C@H]1C[C@@H]1F)C(=O)[O-] 1123278484 757847383 /nfs/dbraw/zinc/84/73/83/757847383.db2.gz YETNHOHATDADNY-YUPRTTJUSA-N -1 0 175.159 -0.066 20 0 ABADRM C[C@H](NC(=O)[C@H]1C[C@H]1F)C(=O)[O-] 1123278480 757847420 /nfs/dbraw/zinc/84/74/20/757847420.db2.gz YETNHOHATDADNY-VAYJURFESA-N -1 0 175.159 -0.066 20 0 ABADRM C[C@H](NC(=O)[C@@H]1C[C@@H]1F)C(=O)[O-] 1123278477 757847526 /nfs/dbraw/zinc/84/75/26/757847526.db2.gz YETNHOHATDADNY-LMVFSUKVSA-N -1 0 175.159 -0.066 20 0 ABADRM C[C@@H](NC(=O)[C@H]1C[C@H]1F)C(=O)[O-] 1123278478 757848356 /nfs/dbraw/zinc/84/83/56/757848356.db2.gz YETNHOHATDADNY-MROZADKFSA-N -1 0 175.159 -0.066 20 0 ABADRM C[C@@H](NC(=O)[C@@H]1C[C@@H]1F)C(=O)[O-] 1123278482 757848696 /nfs/dbraw/zinc/84/86/96/757848696.db2.gz YETNHOHATDADNY-WDCZJNDASA-N -1 0 175.159 -0.066 20 0 ABADRM C[C@H](NC(=O)[C@@H]1C[C@H]1F)C(=O)[O-] 1123278481 757849207 /nfs/dbraw/zinc/84/92/07/757849207.db2.gz YETNHOHATDADNY-VPENINKCSA-N -1 0 175.159 -0.066 20 0 ABADRM O=C([O-])C1CN(C(=O)c2cocn2)C1 1123290446 757849352 /nfs/dbraw/zinc/84/93/52/757849352.db2.gz VQHBHHJSTDLFJL-UHFFFAOYSA-N -1 0 196.162 -0.169 20 0 ABADRM O=C([N-]OCCO)[C@@H]1C[C@@H]1F 1123691541 757853333 /nfs/dbraw/zinc/85/33/33/757853333.db2.gz JHWXTOYTJCAFGK-UHNVWZDZSA-N -1 0 163.148 -0.616 20 0 ABADRM O=C([N-]OCCO)[C@H]1C[C@@H]1F 1123691542 757854066 /nfs/dbraw/zinc/85/40/66/757854066.db2.gz JHWXTOYTJCAFGK-WHFBIAKZSA-N -1 0 163.148 -0.616 20 0 ABADRM O=C([N-]OCCO)[C@@H]1C[C@H]1F 1123691540 757854229 /nfs/dbraw/zinc/85/42/29/757854229.db2.gz JHWXTOYTJCAFGK-RFZPGFLSSA-N -1 0 163.148 -0.616 20 0 ABADRM CC(C)O[N-]C(=O)Cn1ncnn1 1123798464 757855248 /nfs/dbraw/zinc/85/52/48/757855248.db2.gz FOWJRASBHGEKPP-UHFFFAOYSA-N -1 0 185.187 -0.871 20 0 ABADRM O=C([N-]OCCO)[C@H]1C[C@H]1F 1123691539 757855312 /nfs/dbraw/zinc/85/53/12/757855312.db2.gz JHWXTOYTJCAFGK-CRCLSJGQSA-N -1 0 163.148 -0.616 20 0 ABADRM C[C@H](C(=O)[O-])N1CCCNC(=O)C1 82718076 573163906 /nfs/dbraw/zinc/16/39/06/573163906.db2.gz VRWJOBYLMCBCJK-ZCFIWIBFSA-N -1 0 186.211 -0.719 20 0 ABADRM O=C([O-])C1CN(C(=O)c2ncc[nH]2)C1 1526751969 958241016 /nfs/dbraw/zinc/24/10/16/958241016.db2.gz IKXLJRGSOJHUAC-UHFFFAOYSA-N -1 0 195.178 -0.434 20 0 ABADRM CCC1(CNC(=O)C(=O)[O-])COC1 1143422392 758081460 /nfs/dbraw/zinc/08/14/60/758081460.db2.gz CGLMZSKSLLVEBF-UHFFFAOYSA-N -1 0 187.195 -0.386 20 0 ABADRM COCC1CN(C(=O)C(=O)[O-])C1 1143407973 758081855 /nfs/dbraw/zinc/08/18/55/758081855.db2.gz LZRPYXYOYMPPBD-UHFFFAOYSA-N -1 0 173.168 -0.824 20 0 ABADRM C[C@@H](NC(=O)C(=O)[O-])c1cnccn1 1143422316 758082709 /nfs/dbraw/zinc/08/27/09/758082709.db2.gz AHHAUOVZMBEYFC-RXMQYKEDSA-N -1 0 195.178 -0.262 20 0 ABADRM C[C@]1(O)C[C@@H](NC(=O)C(=O)[O-])C1 1143422959 758083000 /nfs/dbraw/zinc/08/30/00/758083000.db2.gz VFTBOYPQLVNTGS-KIRWANIJSA-N -1 0 173.168 -0.899 20 0 ABADRM O=C(NCc1nnn[n-]1)[C@H]1C[C@@H]1F 1143446563 758084630 /nfs/dbraw/zinc/08/46/30/758084630.db2.gz YKNYLPRFHCWRHY-IMJSIDKUSA-N -1 0 185.162 -0.826 20 0 ABADRM C/C=C\C(=O)N[C@@H](CO)C(=O)[O-] 103508755 958360445 /nfs/dbraw/zinc/36/04/45/958360445.db2.gz UCAPDHRKXZGMIE-KQLGLEPJSA-N -1 0 173.168 -0.876 20 0 ABADRM CN(CCO)c1cnc(C(=O)[O-])cn1 107187309 958371642 /nfs/dbraw/zinc/37/16/42/958371642.db2.gz DKFQBRCOHJVATI-UHFFFAOYSA-N -1 0 197.194 -0.397 20 0 ABADRM C=C=CCNC(=O)[C@@H](OC)C(=O)[O-] 1588446792 958379297 /nfs/dbraw/zinc/37/92/97/958379297.db2.gz ATVQPJKVGLXNAK-ZCFIWIBFSA-N -1 0 185.179 -0.457 20 0 ABADRM C=C=CCNC(=O)[C@H](OC)C(=O)[O-] 1588446791 958379771 /nfs/dbraw/zinc/37/97/71/958379771.db2.gz ATVQPJKVGLXNAK-LURJTMIESA-N -1 0 185.179 -0.457 20 0 ABADRM CN(CCF)C(=O)C(=O)[O-] 104719648 573219185 /nfs/dbraw/zinc/21/91/85/573219185.db2.gz QFYUUIMPMRGCPI-UHFFFAOYSA-N -1 0 149.121 -0.501 20 0 ABADRM C=C(CCC(=O)[O-])C(N)=O 113694946 958448526 /nfs/dbraw/zinc/44/85/26/958448526.db2.gz JTVJMQCYYSPEGY-UHFFFAOYSA-N -1 0 143.142 -0.107 20 0 ABADRM CC[C@@H](OC(=O)CO)C(=O)[O-] 116084821 958459136 /nfs/dbraw/zinc/45/91/36/958459136.db2.gz NEOGMWCLTKQBSZ-SCSAIBSYSA-N -1 0 162.141 -0.615 20 0 ABADRM CC[C@H](OC(=O)CO)C(=O)[O-] 116084823 958459185 /nfs/dbraw/zinc/45/91/85/958459185.db2.gz NEOGMWCLTKQBSZ-BYPYZUCNSA-N -1 0 162.141 -0.615 20 0 ABADRM CN(C)C(=O)c1cc(C(=O)[O-])nn1C 238314167 573224130 /nfs/dbraw/zinc/22/41/30/573224130.db2.gz SWHOJUHHJNAMIX-UHFFFAOYSA-N -1 0 197.194 -0.180 20 0 ABADRM Cn1ccc(CNC(=O)CC(=O)[O-])n1 124850135 958546658 /nfs/dbraw/zinc/54/66/58/958546658.db2.gz IWKJPSASVMHHOJ-UHFFFAOYSA-N -1 0 197.194 -0.489 20 0 ABADRM O=C([O-])CC(=O)NCCc1ncc[nH]1 125515743 958566381 /nfs/dbraw/zinc/56/63/81/958566381.db2.gz VUFLVEUZEADLFS-UHFFFAOYSA-N -1 0 197.194 -0.457 20 0 ABADRM CC(=O)C1(C(=O)N[C@@H](C)C(=O)[O-])CC1 1588485609 958602966 /nfs/dbraw/zinc/60/29/66/958602966.db2.gz AGKVGVIYZJGIJS-YFKPBYRVSA-N -1 0 199.206 -0.055 20 0 ABADRM CC(=O)C1(C(=O)NCC(=O)[O-])CC1 1588485683 958604980 /nfs/dbraw/zinc/60/49/80/958604980.db2.gz FCRWHGZEPWAHNK-UHFFFAOYSA-N -1 0 185.179 -0.444 20 0 ABADRM CC(=O)C1(C(=O)NCCC(=O)[O-])CC1 1588485818 958606621 /nfs/dbraw/zinc/60/66/21/958606621.db2.gz LBRGUBHUGDGCEX-UHFFFAOYSA-N -1 0 199.206 -0.054 20 0 ABADRM CN(C)C(=O)c1cnc(C(=O)[O-])cn1 238315787 573241573 /nfs/dbraw/zinc/24/15/73/573241573.db2.gz KXVGEQCUNYLRFW-UHFFFAOYSA-N -1 0 195.178 -0.123 20 0 ABADRM CC(=O)C1(NC(=O)[C@H](C)C(=O)[O-])CC1 1588486531 958613444 /nfs/dbraw/zinc/61/34/44/958613444.db2.gz AAYYYAFUHDSOIC-YFKPBYRVSA-N -1 0 199.206 -0.055 20 0 ABADRM CC(=O)C1(NC(=O)[C@@H](C)C(=O)[O-])CC1 1588486526 958613616 /nfs/dbraw/zinc/61/36/16/958613616.db2.gz AAYYYAFUHDSOIC-RXMQYKEDSA-N -1 0 199.206 -0.055 20 0 ABADRM CC(=O)CCC(=O)N(C)CC(=O)[O-] 1588486856 958616528 /nfs/dbraw/zinc/61/65/28/958616528.db2.gz JCNHDNRZTWOXOJ-UHFFFAOYSA-N -1 0 187.195 -0.101 20 0 ABADRM CC(=O)CCCC(=O)NCC(=O)[O-] 1588488130 958633344 /nfs/dbraw/zinc/63/33/44/958633344.db2.gz UYOHJYNCLKHZCJ-UHFFFAOYSA-N -1 0 187.195 -0.054 20 0 ABADRM CC(=O)COC(=O)[C@H](C)C(=O)[O-] 1588489408 958644267 /nfs/dbraw/zinc/64/42/67/958644267.db2.gz HVLFNESZJUMATB-RXMQYKEDSA-N -1 0 174.152 -0.161 20 0 ABADRM CC(=O)COC(=O)[C@@H](C)C(=O)[O-] 1588489409 958645252 /nfs/dbraw/zinc/64/52/52/958645252.db2.gz HVLFNESZJUMATB-YFKPBYRVSA-N -1 0 174.152 -0.161 20 0 ABADRM CC(=O)N(C)CC(=O)OCC(=O)[O-] 1588489553 958648163 /nfs/dbraw/zinc/64/81/63/958648163.db2.gz OHQPSUOCFNUASF-UHFFFAOYSA-N -1 0 189.167 -0.908 20 0 ABADRM CC(=O)COC(=O)COCC(=O)[O-] 1588490450 958649671 /nfs/dbraw/zinc/64/96/71/958649671.db2.gz XEJLXDOCLOSKTC-UHFFFAOYSA-N -1 0 190.151 -0.780 20 0 ABADRM CC[C@@](C)(O)c1cn(CC(=O)[O-])nn1 308523205 573246575 /nfs/dbraw/zinc/24/65/75/573246575.db2.gz ZDGSEPBFJBTLQW-MRVPVSSYSA-N -1 0 199.210 -0.020 20 0 ABADRM C[C@@H]1OCC[C@H]1C(=O)[N-]OCCO 308323086 573249201 /nfs/dbraw/zinc/24/92/01/573249201.db2.gz ZYNSKMMFSBUNLH-NKWVEPMBSA-N -1 0 189.211 -0.549 20 0 ABADRM C[C@@H]1OCC[C@@H]1C(=O)[N-]OCCO 308323084 573249595 /nfs/dbraw/zinc/24/95/95/573249595.db2.gz ZYNSKMMFSBUNLH-BQBZGAKWSA-N -1 0 189.211 -0.549 20 0 ABADRM CC(=O)N[C@H](C)C(=O)OCC(=O)[O-] 1588499666 958699497 /nfs/dbraw/zinc/69/94/97/958699497.db2.gz PVEBONMKJTYRAC-SCSAIBSYSA-N -1 0 189.167 -0.861 20 0 ABADRM CC(=O)N[C@@H](C)C(=O)OCC(=O)[O-] 1588499665 958699788 /nfs/dbraw/zinc/69/97/88/958699788.db2.gz PVEBONMKJTYRAC-BYPYZUCNSA-N -1 0 189.167 -0.861 20 0 ABADRM O=C([O-])c1ccc(=O)n(CCCO)n1 129579701 958711658 /nfs/dbraw/zinc/71/16/58/958711658.db2.gz QPPOYCVPMHCSOQ-UHFFFAOYSA-N -1 0 198.178 -0.676 20 0 ABADRM Cc1cn2c(n1)CN[C@@H](C(=O)[O-])C2 257981548 573256945 /nfs/dbraw/zinc/25/69/45/573256945.db2.gz ZTTWOQLKYMHCOZ-ZCFIWIBFSA-N -1 0 181.195 -0.252 20 0 ABADRM C[C@](O)(C(=O)[N-]OCCO)C1CC1 308338976 573270869 /nfs/dbraw/zinc/27/08/69/573270869.db2.gz PUSNPBHFYJARPK-MRVPVSSYSA-N -1 0 189.211 -0.813 20 0 ABADRM O=C([O-])C[C@@H](O)CSC1COC1 135006768 958876793 /nfs/dbraw/zinc/87/67/93/958876793.db2.gz ARYXMSWATXTKQO-RXMQYKEDSA-N -1 0 192.236 -0.046 20 0 ABADRM Cn1cc(CN2CC(C(=O)[O-])C2)nn1 236102240 573288241 /nfs/dbraw/zinc/28/82/41/573288241.db2.gz XEVVWXRDQKVDQY-UHFFFAOYSA-N -1 0 196.210 -0.669 20 0 ABADRM C[C@H](CCO)NC(=O)CCC(=O)[O-] 132368931 573294127 /nfs/dbraw/zinc/29/41/27/573294127.db2.gz XKNHDOPRBDZMRP-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM O=C(CO)Nc1c[nH]nc1C(=O)[O-] 139534589 958968361 /nfs/dbraw/zinc/96/83/61/958968361.db2.gz JLDQCPNHBCUFON-UHFFFAOYSA-N -1 0 185.139 -0.961 20 0 ABADRM C[C@H](C#N)C(=O)NC1(C(=O)[O-])CC1 140156924 958970636 /nfs/dbraw/zinc/97/06/36/958970636.db2.gz PSYKESRMOFKTAA-RXMQYKEDSA-N -1 0 182.179 -0.121 20 0 ABADRM C[C@@H](C#N)C(=O)NC1(C(=O)[O-])CC1 140156760 958971391 /nfs/dbraw/zinc/97/13/91/958971391.db2.gz PSYKESRMOFKTAA-YFKPBYRVSA-N -1 0 182.179 -0.121 20 0 ABADRM COC(=O)CN[C@H](C(=O)[O-])C(C)C 141165020 958972516 /nfs/dbraw/zinc/97/25/16/958972516.db2.gz DDKVQXMARALNJE-ZETCQYMHSA-N -1 0 189.211 -0.142 20 0 ABADRM CC[C@H](C(=O)[O-])C(=O)NCC#N 144955949 958989450 /nfs/dbraw/zinc/98/94/50/958989450.db2.gz NLZAFHPIWCAQHB-YFKPBYRVSA-N -1 0 170.168 -0.263 20 0 ABADRM CCCOC(=O)N[C@H](CO)C(=O)[O-] 146496668 958993965 /nfs/dbraw/zinc/99/39/65/958993965.db2.gz STYYXHXQMICGLA-RXMQYKEDSA-N -1 0 191.183 -0.432 20 0 ABADRM CC(=O)CN(C)[C@@H](C)C(=O)[O-] 146887243 958994744 /nfs/dbraw/zinc/99/47/44/958994744.db2.gz UXXXBDBVMBRSQO-LURJTMIESA-N -1 0 159.185 -0.020 20 0 ABADRM COC(=O)CC(=O)N[C@H](C)C(=O)[O-] 148694691 959012383 /nfs/dbraw/zinc/01/23/83/959012383.db2.gz CRMIUIODGKIOIN-SCSAIBSYSA-N -1 0 189.167 -0.861 20 0 ABADRM COC(=O)CC(=O)N[C@@H](C)C(=O)[O-] 148694487 959012556 /nfs/dbraw/zinc/01/25/56/959012556.db2.gz CRMIUIODGKIOIN-BYPYZUCNSA-N -1 0 189.167 -0.861 20 0 ABADRM COC1CN(C(=O)[C@@H]2C[C@@H]2C(=O)[O-])C1 308545710 573314275 /nfs/dbraw/zinc/31/42/75/573314275.db2.gz PMBRCBRQIKGRQU-RQJHMYQMSA-N -1 0 199.206 -0.436 20 0 ABADRM CO[N-]C(=O)[C@@H](O)CCSC 393624690 573314286 /nfs/dbraw/zinc/31/42/86/573314286.db2.gz VGEMSMOMMVFTJA-YFKPBYRVSA-N -1 0 179.241 -0.222 20 0 ABADRM CC[C@@H](CC(=O)[O-])NC=O 78012029 573324160 /nfs/dbraw/zinc/32/41/60/573324160.db2.gz MWQYUETYBAWLTA-YFKPBYRVSA-N -1 0 145.158 -0.014 20 0 ABADRM C[C@H]1[C@@H](C(=O)[O-])CCN1C(N)=O 86256251 573341622 /nfs/dbraw/zinc/34/16/22/573341622.db2.gz YXQWSUBOIHIOSN-WHFBIAKZSA-N -1 0 172.184 -0.140 20 0 ABADRM Cc1ccn(CC(=O)OCC(=O)[O-])n1 1594421519 959078523 /nfs/dbraw/zinc/07/85/23/959078523.db2.gz JWLYKUIRFUEYCQ-UHFFFAOYSA-N -1 0 198.178 -0.181 20 0 ABADRM C[C@@H]1[C@H](C(=O)[O-])CCN1C(N)=O 86256238 573341965 /nfs/dbraw/zinc/34/19/65/573341965.db2.gz YXQWSUBOIHIOSN-RFZPGFLSSA-N -1 0 172.184 -0.140 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N1CCC(=O)CC1 1588564236 959122054 /nfs/dbraw/zinc/12/20/54/959122054.db2.gz FAJHNXUCHYQEDR-LURJTMIESA-N -1 0 199.206 -0.101 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)N1CCC(=O)CC1 1588564237 959122106 /nfs/dbraw/zinc/12/21/06/959122106.db2.gz FAJHNXUCHYQEDR-ZCFIWIBFSA-N -1 0 199.206 -0.101 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N1CCC12COC2 1588564461 959123624 /nfs/dbraw/zinc/12/36/24/959123624.db2.gz HNXBJKZQGZQYLK-LURJTMIESA-N -1 0 199.206 -0.292 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)N1CCC12COC2 1588564462 959123752 /nfs/dbraw/zinc/12/37/52/959123752.db2.gz HNXBJKZQGZQYLK-ZCFIWIBFSA-N -1 0 199.206 -0.292 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N1CCCCN1 1588564663 959125524 /nfs/dbraw/zinc/12/55/24/959125524.db2.gz AODFOYXXILNEBK-LURJTMIESA-N -1 0 186.211 -0.166 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)N1CCCCN1 1588564665 959126178 /nfs/dbraw/zinc/12/61/78/959126178.db2.gz AODFOYXXILNEBK-ZCFIWIBFSA-N -1 0 186.211 -0.166 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)N1CCCOC1 1588566162 959148644 /nfs/dbraw/zinc/14/86/44/959148644.db2.gz UQICYSHHFFWTIO-ZCFIWIBFSA-N -1 0 187.195 -0.087 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N1CCCOC1 1588566161 959149336 /nfs/dbraw/zinc/14/93/36/959149336.db2.gz UQICYSHHFFWTIO-LURJTMIESA-N -1 0 187.195 -0.087 20 0 ABADRM Cc1cnc(CNC(=O)C(=O)[O-])nc1 1594428636 959151895 /nfs/dbraw/zinc/15/18/95/959151895.db2.gz CUYAJHOYJKHLDT-UHFFFAOYSA-N -1 0 195.178 -0.514 20 0 ABADRM CO[C@H](C)C(=O)NC1(C(=O)[O-])CC1 161193094 959172444 /nfs/dbraw/zinc/17/24/44/959172444.db2.gz LQCINKYMVDGTAN-RXMQYKEDSA-N -1 0 187.195 -0.245 20 0 ABADRM CO[C@@H](C)C(=O)NC1(C(=O)[O-])CC1 161192982 959173185 /nfs/dbraw/zinc/17/31/85/959173185.db2.gz LQCINKYMVDGTAN-YFKPBYRVSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N[C@H]1C[C@H](O)C1 1588575524 959219991 /nfs/dbraw/zinc/21/99/91/959219991.db2.gz FIZFFJMBBODGGF-ZLUOBGJFSA-N -1 0 187.195 -0.653 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)N[C@H]1C[C@H](O)C1 1588575522 959220396 /nfs/dbraw/zinc/22/03/96/959220396.db2.gz FIZFFJMBBODGGF-HSUXUTPPSA-N -1 0 187.195 -0.653 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N[C@@H]1[C@H]2COC[C@H]21 1588575852 959226506 /nfs/dbraw/zinc/22/65/06/959226506.db2.gz LXZITPGIEBCXOC-VWDOSNQTSA-N -1 0 199.206 -0.532 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)N[C@@H]1[C@H]2COC[C@H]21 1588575851 959226720 /nfs/dbraw/zinc/22/67/20/959226720.db2.gz LXZITPGIEBCXOC-JWXFUTCRSA-N -1 0 199.206 -0.532 20 0 ABADRM C[C@@H](NC(=O)[C@H]1CCC(=O)C1)C(=O)[O-] 1594199764 959235773 /nfs/dbraw/zinc/23/57/73/959235773.db2.gz AGGNLATWUNGPBH-RITPCOANSA-N -1 0 199.206 -0.055 20 0 ABADRM C[C@@H](NC(=O)[C@@H]1CCC(=O)C1)C(=O)[O-] 1594199763 959236880 /nfs/dbraw/zinc/23/68/80/959236880.db2.gz AGGNLATWUNGPBH-PHDIDXHHSA-N -1 0 199.206 -0.055 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)N[C@@H]1CC[C@H]1O 1588576796 959237223 /nfs/dbraw/zinc/23/72/23/959237223.db2.gz ZBFLIAUOGQKHRI-HSUXUTPPSA-N -1 0 187.195 -0.653 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N[C@@H]1CC[C@H]1O 1588576797 959238370 /nfs/dbraw/zinc/23/83/70/959238370.db2.gz ZBFLIAUOGQKHRI-KVQBGUIXSA-N -1 0 187.195 -0.653 20 0 ABADRM O=C([O-])[C@@H]1C[C@H](O)CN1CCF 163728602 959245328 /nfs/dbraw/zinc/24/53/28/959245328.db2.gz NPRRWAJJVSYVRE-WDSKDSINSA-N -1 0 177.175 -0.524 20 0 ABADRM C[C@@H](NC(=O)CCF)C(=O)[O-] 1594200654 959247489 /nfs/dbraw/zinc/24/74/89/959247489.db2.gz GFSWFYFUDBUHCX-SCSAIBSYSA-N -1 0 163.148 -0.065 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)OCC1COC1 1588580241 959248138 /nfs/dbraw/zinc/24/81/38/959248138.db2.gz JZFSTTHOCICNIB-RXMQYKEDSA-N -1 0 188.179 -0.103 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)OCC1COC1 1588580242 959248288 /nfs/dbraw/zinc/24/82/88/959248288.db2.gz JZFSTTHOCICNIB-YFKPBYRVSA-N -1 0 188.179 -0.103 20 0 ABADRM C[C@@H](NC(=O)CC1COC1)C(=O)[O-] 1594200790 959249209 /nfs/dbraw/zinc/24/92/09/959249209.db2.gz NFWZHNNHAYPPTQ-RXMQYKEDSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)OCc1cn[nH]n1 1588580516 959253978 /nfs/dbraw/zinc/25/39/78/959253978.db2.gz QCVHDIHDJAWRMW-SCSAIBSYSA-N -1 0 199.166 -0.431 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)OCc1cn[nH]n1 1588580515 959254002 /nfs/dbraw/zinc/25/40/02/959254002.db2.gz QCVHDIHDJAWRMW-BYPYZUCNSA-N -1 0 199.166 -0.431 20 0 ABADRM C[C@@H](NC(=O)COC(F)F)C(=O)[O-] 1594202604 959259331 /nfs/dbraw/zinc/25/93/31/959259331.db2.gz OWLUIEUAHRUDCD-GSVOUGTGSA-N -1 0 197.137 -0.185 20 0 ABADRM COCCOC(=O)COCC(=O)[O-] 165091716 959270747 /nfs/dbraw/zinc/27/07/47/959270747.db2.gz AWUHYKBUZZCAJN-UHFFFAOYSA-N -1 0 192.167 -0.723 20 0 ABADRM C[C@@H](O)C[C@@H](C)NC(=O)CC(=O)[O-] 165219522 959274905 /nfs/dbraw/zinc/27/49/05/959274905.db2.gz JMHFXSSHLRIABZ-PHDIDXHHSA-N -1 0 189.211 -0.263 20 0 ABADRM C[C@H](O)C[C@H](C)NC(=O)CC(=O)[O-] 165219614 959274978 /nfs/dbraw/zinc/27/49/78/959274978.db2.gz JMHFXSSHLRIABZ-WDSKDSINSA-N -1 0 189.211 -0.263 20 0 ABADRM C[C@@H](C[C@@H](C)O)NC(=O)CC(=O)[O-] 165219410 959275121 /nfs/dbraw/zinc/27/51/21/959275121.db2.gz JMHFXSSHLRIABZ-NTSWFWBYSA-N -1 0 189.211 -0.263 20 0 ABADRM C[C@H](O)C[C@@H](C)NC(=O)CC(=O)[O-] 165219732 959276092 /nfs/dbraw/zinc/27/60/92/959276092.db2.gz JMHFXSSHLRIABZ-RITPCOANSA-N -1 0 189.211 -0.263 20 0 ABADRM C[C@@H](Nc1cc(N)ncn1)C(=O)[O-] 1594208745 959280901 /nfs/dbraw/zinc/28/09/01/959280901.db2.gz QTUNDMAGQHFQMU-SCSAIBSYSA-N -1 0 182.183 -0.056 20 0 ABADRM C[C@@H](OC(=O)CCC(N)=O)C(=O)[O-] 1594210287 959283136 /nfs/dbraw/zinc/28/31/36/959283136.db2.gz GABUCVMAKOCVHO-SCSAIBSYSA-N -1 0 189.167 -0.732 20 0 ABADRM C[C@@H](OC(=O)c1ncn(C)n1)C(=O)[O-] 1594210326 959284716 /nfs/dbraw/zinc/28/47/16/959284716.db2.gz KEVIHRZVDDSXSG-SCSAIBSYSA-N -1 0 199.166 -0.555 20 0 ABADRM C[C@@H](OC(=O)c1cnnn1C)C(=O)[O-] 1594210315 959284776 /nfs/dbraw/zinc/28/47/76/959284776.db2.gz IZZANYSCSXWZOB-SCSAIBSYSA-N -1 0 199.166 -0.555 20 0 ABADRM O=C([O-])CNC(=O)c1ncc[nH]1 165665430 959289086 /nfs/dbraw/zinc/28/90/86/959289086.db2.gz AQVJISXNDYKDCX-UHFFFAOYSA-N -1 0 169.140 -0.776 20 0 ABADRM Cc1n[nH]cc1CN(C)C(=O)C(=O)[O-] 1594442256 959289642 /nfs/dbraw/zinc/28/96/42/959289642.db2.gz OBGVHKSOMDRYAF-UHFFFAOYSA-N -1 0 197.194 -0.239 20 0 ABADRM Cc1nn[nH]c1C(=O)N[C@H](C)C(=O)[O-] 1594442311 959292549 /nfs/dbraw/zinc/29/25/49/959292549.db2.gz SAUFZKFUVGIPTM-SCSAIBSYSA-N -1 0 198.182 -0.684 20 0 ABADRM Cc1n[nH]nc1C(=O)O[C@@H](C)C(=O)[O-] 1594442491 959294155 /nfs/dbraw/zinc/29/41/55/959294155.db2.gz YGONAVFIONBNPF-BYPYZUCNSA-N -1 0 199.166 -0.257 20 0 ABADRM Cc1n[nH]nc1C(=O)O[C@H](C)C(=O)[O-] 1594442492 959294239 /nfs/dbraw/zinc/29/42/39/959294239.db2.gz YGONAVFIONBNPF-SCSAIBSYSA-N -1 0 199.166 -0.257 20 0 ABADRM COC(=O)COCCOCC(=O)[O-] 167267567 959339195 /nfs/dbraw/zinc/33/91/95/959339195.db2.gz MPFRRKGPOLFCTJ-UHFFFAOYSA-N -1 0 192.167 -0.723 20 0 ABADRM CONC(=O)[C@H]1C[C@H]1C(=O)[O-] 83099204 573402843 /nfs/dbraw/zinc/40/28/43/573402843.db2.gz NNRCEPVVVSXEIQ-IUYQGCFVSA-N -1 0 159.141 -0.615 20 0 ABADRM CONC(=O)[C@@H]1C[C@H]1C(=O)[O-] 83099203 573402897 /nfs/dbraw/zinc/40/28/97/573402897.db2.gz NNRCEPVVVSXEIQ-QWWZWVQMSA-N -1 0 159.141 -0.615 20 0 ABADRM CONC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 83099201 573404542 /nfs/dbraw/zinc/40/45/42/573404542.db2.gz NNRCEPVVVSXEIQ-DMTCNVIQSA-N -1 0 159.141 -0.615 20 0 ABADRM C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)N1CC(O)C1 1594222985 959395366 /nfs/dbraw/zinc/39/53/66/959395366.db2.gz VLQRELAUQXBCPJ-ANLVUFKYSA-N -1 0 199.206 -0.700 20 0 ABADRM C[C@H](C(=O)[O-])N1CCn2ncnc2C1 1588599659 959401870 /nfs/dbraw/zinc/40/18/70/959401870.db2.gz BLQBFVVTOSGSFA-ZCFIWIBFSA-N -1 0 196.210 -0.433 20 0 ABADRM C[C@@H](C(=O)[O-])N1CCn2ncnc2C1 1588599658 959402418 /nfs/dbraw/zinc/40/24/18/959402418.db2.gz BLQBFVVTOSGSFA-LURJTMIESA-N -1 0 196.210 -0.433 20 0 ABADRM C[C@H](C(=O)[O-])N1CCn2nncc2C1 1588600321 959419028 /nfs/dbraw/zinc/41/90/28/959419028.db2.gz XBSILZBQYHQAOK-ZCFIWIBFSA-N -1 0 196.210 -0.433 20 0 ABADRM C[C@@H](C(=O)[O-])N1CCn2nncc2C1 1588600320 959419370 /nfs/dbraw/zinc/41/93/70/959419370.db2.gz XBSILZBQYHQAOK-LURJTMIESA-N -1 0 196.210 -0.433 20 0 ABADRM C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)NC1COC1 1594225252 959419675 /nfs/dbraw/zinc/41/96/75/959419675.db2.gz ZOLPNVPWQHIGFE-ANLVUFKYSA-N -1 0 199.206 -0.388 20 0 ABADRM C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)NCCO 1594226634 959433005 /nfs/dbraw/zinc/43/30/05/959433005.db2.gz WVISCAWMOBCIJL-XRGYYRRGSA-N -1 0 187.195 -0.794 20 0 ABADRM Cc1nc(N)nc(N(C)CC(=O)[O-])n1 1594458082 959438979 /nfs/dbraw/zinc/43/89/79/959438979.db2.gz UPTXQEJLLWDQKD-UHFFFAOYSA-N -1 0 197.198 -0.717 20 0 ABADRM C[C@H](NCC(=O)[O-])c1nncn1C 50419277 573418850 /nfs/dbraw/zinc/41/88/50/573418850.db2.gz DRLZODKZZFKHSI-YFKPBYRVSA-N -1 0 184.199 -0.450 20 0 ABADRM C[C@H](NC(=O)[C@H](O)C1CC1)C(=O)[O-] 1594234467 959495785 /nfs/dbraw/zinc/49/57/85/959495785.db2.gz ILFXUFZKQJFKJB-UJURSFKZSA-N -1 0 187.195 -0.653 20 0 ABADRM C[C@H](NC(=O)[C@@H](O)C1CC1)C(=O)[O-] 1594234466 959496360 /nfs/dbraw/zinc/49/63/60/959496360.db2.gz ILFXUFZKQJFKJB-NJGYIYPDSA-N -1 0 187.195 -0.653 20 0 ABADRM CC(C)(C(=O)[O-])C(=O)N1CC=C(N)N1 1588610934 959505345 /nfs/dbraw/zinc/50/53/45/959505345.db2.gz BIPXEXPMKXSDDB-UHFFFAOYSA-N -1 0 199.210 -0.756 20 0 ABADRM CC(C)(C(=O)[O-])C(=O)NC1CC(=O)C1 1588611072 959506508 /nfs/dbraw/zinc/50/65/08/959506508.db2.gz AWVHKGOGSUYCNW-UHFFFAOYSA-N -1 0 199.206 -0.055 20 0 ABADRM CC(C)(C(=O)[O-])C(=O)NC1COC1 1588611062 959506940 /nfs/dbraw/zinc/50/69/40/959506940.db2.gz AIWXMLFRPHSWMX-UHFFFAOYSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@H](NC(=O)CCF)C(=O)[O-] 1594235978 959510935 /nfs/dbraw/zinc/51/09/35/959510935.db2.gz GFSWFYFUDBUHCX-BYPYZUCNSA-N -1 0 163.148 -0.065 20 0 ABADRM C[C@H](NC(=O)COC(F)F)C(=O)[O-] 1594236098 959512570 /nfs/dbraw/zinc/51/25/70/959512570.db2.gz OWLUIEUAHRUDCD-VKHMYHEASA-N -1 0 197.137 -0.185 20 0 ABADRM C[C@H](NC(=O)OC1COC1)C(=O)[O-] 1594238187 959515984 /nfs/dbraw/zinc/51/59/84/959515984.db2.gz RIMRRSDMYVFXAB-BYPYZUCNSA-N -1 0 189.167 -0.416 20 0 ABADRM CC(C)(C(=O)[O-])C(=O)OCC(N)=O 1588618408 959529062 /nfs/dbraw/zinc/52/90/62/959529062.db2.gz JBELKNSQXORZMB-UHFFFAOYSA-N -1 0 189.167 -0.874 20 0 ABADRM CC(C)(C(=O)[O-])C(=O)Nn1cnnc1 1588618446 959529075 /nfs/dbraw/zinc/52/90/75/959529075.db2.gz JYYGKACLDHDEKZ-UHFFFAOYSA-N -1 0 198.182 -0.541 20 0 ABADRM C[C@H](Nc1cc(N)ncn1)C(=O)[O-] 1594241804 959537993 /nfs/dbraw/zinc/53/79/93/959537993.db2.gz QTUNDMAGQHFQMU-BYPYZUCNSA-N -1 0 182.183 -0.056 20 0 ABADRM C[C@H](Nc1cnc(CO)cn1)C(=O)[O-] 1594241786 959538484 /nfs/dbraw/zinc/53/84/84/959538484.db2.gz NKFGBUKZENYWNU-YFKPBYRVSA-N -1 0 197.194 -0.146 20 0 ABADRM C[C@H](OC(=O)c1cnnn1C)C(=O)[O-] 1594244253 959553905 /nfs/dbraw/zinc/55/39/05/959553905.db2.gz IZZANYSCSXWZOB-BYPYZUCNSA-N -1 0 199.166 -0.555 20 0 ABADRM Cc1nccn1CC(=O)C(=O)[O-] 1594475935 959600558 /nfs/dbraw/zinc/60/05/58/959600558.db2.gz XWMAPFHAPLIMSY-UHFFFAOYSA-N -1 0 168.152 -0.155 20 0 ABADRM Cc1nc[nH]c1CC(=O)NCC(=O)[O-] 1594251205 959607501 /nfs/dbraw/zinc/60/75/01/959607501.db2.gz AANREIFDMCXOHG-UHFFFAOYSA-N -1 0 197.194 -0.539 20 0 ABADRM CCOCC(=O)OCC(=O)[O-] 196873742 959628159 /nfs/dbraw/zinc/62/81/59/959628159.db2.gz UKJCRFPVTVWACP-UHFFFAOYSA-N -1 0 162.141 -0.349 20 0 ABADRM CCNC(=O)NC1(C(=O)[O-])CC1 203649280 959645565 /nfs/dbraw/zinc/64/55/65/959645565.db2.gz LAFXIIIEVOOLLN-UHFFFAOYSA-N -1 0 172.184 -0.077 20 0 ABADRM O=C(NC1(C(=O)[O-])CC1)c1cn[nH]c1 203652426 959647488 /nfs/dbraw/zinc/64/74/88/959647488.db2.gz WASGFFCBGGDQCX-UHFFFAOYSA-N -1 0 195.178 -0.243 20 0 ABADRM CCOCC(=O)NC1(C(=O)[O-])CC1 203653674 959647617 /nfs/dbraw/zinc/64/76/17/959647617.db2.gz BFZSVFHVYTXMEK-UHFFFAOYSA-N -1 0 187.195 -0.244 20 0 ABADRM O=C(NC1(C(=O)[O-])CC1)[C@@H]1CCOC1 203655085 959648728 /nfs/dbraw/zinc/64/87/28/959648728.db2.gz GTAKGFUBOUZOAX-ZCFIWIBFSA-N -1 0 199.206 -0.244 20 0 ABADRM O=C(NC1(C(=O)[O-])CC1)c1ncn[nH]1 203658596 959648937 /nfs/dbraw/zinc/64/89/37/959648937.db2.gz WOHVMDIHGZNOAX-UHFFFAOYSA-N -1 0 196.166 -0.848 20 0 ABADRM O=C(NC1(C(=O)[O-])CC1)[C@H]1CCOC1 203655088 959649248 /nfs/dbraw/zinc/64/92/48/959649248.db2.gz GTAKGFUBOUZOAX-LURJTMIESA-N -1 0 199.206 -0.244 20 0 ABADRM Cc1nnc(CN(C)CC(=O)[O-])o1 35304184 572021473 /nfs/dbraw/zinc/02/14/73/572021473.db2.gz QDYOMNGKXYMIFV-UHFFFAOYSA-N -1 0 185.183 -0.106 20 0 ABADRM C[C@H](NC(=O)Cc1c[nH]cn1)C(=O)[O-] 204757422 959656222 /nfs/dbraw/zinc/65/62/22/959656222.db2.gz GFYKLYDKJLLWFC-YFKPBYRVSA-N -1 0 197.194 -0.459 20 0 ABADRM C/C=C\C(=O)N[C@H](C(=O)[O-])[C@@H](C)O 210675870 959675538 /nfs/dbraw/zinc/67/55/38/959675538.db2.gz LCJGEIHCZKHVPU-LPUHETBNSA-N -1 0 187.195 -0.487 20 0 ABADRM C/C=C\C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] 210729588 959677496 /nfs/dbraw/zinc/67/74/96/959677496.db2.gz BCJBCSCFMNQSJJ-VZXHJCIISA-N -1 0 199.206 -0.391 20 0 ABADRM CN(CC(=O)[O-])C(=O)c1cncnc1 211298360 959680641 /nfs/dbraw/zinc/68/06/41/959680641.db2.gz SZOATIFGWPXIEX-UHFFFAOYSA-N -1 0 195.178 -0.367 20 0 ABADRM O=C([O-])[C@H]1CCN1C(=O)[C@H]1CCCO1 211566767 959691320 /nfs/dbraw/zinc/69/13/20/959691320.db2.gz CSLNZCNTQLJSEH-RNFRBKRXSA-N -1 0 199.206 -0.149 20 0 ABADRM O=C([O-])[C@@H]1CCN1C(=O)[C@@H]1CCCO1 211566979 959691360 /nfs/dbraw/zinc/69/13/60/959691360.db2.gz CSLNZCNTQLJSEH-BQBZGAKWSA-N -1 0 199.206 -0.149 20 0 ABADRM Cc1nnc(CC(=O)NCC(=O)[O-])o1 1594490417 959692180 /nfs/dbraw/zinc/69/21/80/959692180.db2.gz DROVMZFXMLLZED-UHFFFAOYSA-N -1 0 199.166 -0.879 20 0 ABADRM O=C([O-])[C@@H]1CCN1C(=O)[C@H]1CCCO1 211566905 959692262 /nfs/dbraw/zinc/69/22/62/959692262.db2.gz CSLNZCNTQLJSEH-NKWVEPMBSA-N -1 0 199.206 -0.149 20 0 ABADRM O=C([O-])[C@H]1CCN1C(=O)[C@@H]1CCCO1 211566837 959692315 /nfs/dbraw/zinc/69/23/15/959692315.db2.gz CSLNZCNTQLJSEH-RQJHMYQMSA-N -1 0 199.206 -0.149 20 0 ABADRM CCC[C@@](C)([NH2+]CC(N)=O)C(=O)[O-] 36808127 572071890 /nfs/dbraw/zinc/07/18/90/572071890.db2.gz FPIJVZDEVNMJGI-MRVPVSSYSA-N -1 0 188.227 -0.295 20 0 ABADRM Cn1cc(C[NH2+]CCC(=O)[O-])cn1 36891905 572073413 /nfs/dbraw/zinc/07/34/13/572073413.db2.gz AHTOVZGGPKPSKY-UHFFFAOYSA-N -1 0 183.211 -0.016 20 0 ABADRM CCn1ncc(C(=O)[O-])cc1=O 212316424 959712178 /nfs/dbraw/zinc/71/21/78/959712178.db2.gz WHBUOFXBIUVEHR-UHFFFAOYSA-N -1 0 168.152 -0.039 20 0 ABADRM C[N@H+](CCCC(=O)[O-])CC(N)=O 37268851 572111599 /nfs/dbraw/zinc/11/15/99/572111599.db2.gz DUPPLWXYCBMVTA-UHFFFAOYSA-N -1 0 174.200 -0.732 20 0 ABADRM Cn1[nH]cc(CC(=O)[O-])c1=O 212955886 959717101 /nfs/dbraw/zinc/71/71/01/959717101.db2.gz KQAFATXRZHJLOQ-SCSAIBSYSA-N -1 0 156.141 -0.465 20 0 ABADRM Cn1[nH]cc(CC(=O)[O-])c1=O 212955957 959717655 /nfs/dbraw/zinc/71/76/55/959717655.db2.gz KQAFATXRZHJLOQ-BYPYZUCNSA-N -1 0 156.141 -0.465 20 0 ABADRM O=C(N[C@H](CO)C(=O)[O-])C1CC=CC1 82865951 572160923 /nfs/dbraw/zinc/16/09/23/572160923.db2.gz NXISPAORDTWKRS-SSDOTTSWSA-N -1 0 199.206 -0.486 20 0 ABADRM O=C(N[C@@H](CO)C(=O)[O-])C1CC=CC1 82865950 572161246 /nfs/dbraw/zinc/16/12/46/572161246.db2.gz NXISPAORDTWKRS-ZETCQYMHSA-N -1 0 199.206 -0.486 20 0 ABADRM CCCCC(=O)N[C@@H](CO)C(=O)[O-] 19273760 572181367 /nfs/dbraw/zinc/18/13/67/572181367.db2.gz ZUMIJIJKDQEXER-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM C[C@@H]1CC(=O)NN1CC(=O)[O-] 1573689880 959768461 /nfs/dbraw/zinc/76/84/61/959768461.db2.gz HGDVKHJRYNELBR-SCSAIBSYSA-N -1 0 158.157 -0.804 20 0 ABADRM C[C@H]1CC(=O)NN1CC(=O)[O-] 1573689879 959768634 /nfs/dbraw/zinc/76/86/34/959768634.db2.gz HGDVKHJRYNELBR-BYPYZUCNSA-N -1 0 158.157 -0.804 20 0 ABADRM COCCOC(=O)NCCC(=O)[O-] 308396617 573512433 /nfs/dbraw/zinc/51/24/33/573512433.db2.gz FCFGSFDSXRHABJ-UHFFFAOYSA-N -1 0 191.183 -0.166 20 0 ABADRM CCC[C@@H](O)CNC(=O)CC(=O)[O-] 218214518 959782061 /nfs/dbraw/zinc/78/20/61/959782061.db2.gz RWOPAKPROSRGOV-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM CCC[C@H](O)CNC(=O)CC(=O)[O-] 218214611 959782124 /nfs/dbraw/zinc/78/21/24/959782124.db2.gz RWOPAKPROSRGOV-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM CC[C@H](CCO)NC(=O)CC(=O)[O-] 218214383 959783393 /nfs/dbraw/zinc/78/33/93/959783393.db2.gz URDFOGYTQAAFEF-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM CC[C@@H](CCO)NC(=O)CC(=O)[O-] 218214293 959783318 /nfs/dbraw/zinc/78/33/18/959783318.db2.gz URDFOGYTQAAFEF-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM CC[C@@H](O)CCNC(=O)CC(=O)[O-] 218902573 959790698 /nfs/dbraw/zinc/79/06/98/959790698.db2.gz GUSCZXMWVISOHR-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM CC[C@H](O)CCNC(=O)CC(=O)[O-] 218902641 959791203 /nfs/dbraw/zinc/79/12/03/959791203.db2.gz GUSCZXMWVISOHR-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM CCC(=O)NCC[C@H](O)C(=O)[O-] 219668567 959796204 /nfs/dbraw/zinc/79/62/04/959796204.db2.gz DNYLPCNOWIDXAQ-YFKPBYRVSA-N -1 0 175.184 -0.652 20 0 ABADRM CC[C@H](C)[C@@H](NC(=O)CO)C(=O)[O-] 220172158 959798275 /nfs/dbraw/zinc/79/82/75/959798275.db2.gz GZDFDBDCSKIATG-CAHLUQPWSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@@H](C)[C@H](NC(=O)CO)C(=O)[O-] 220171933 959798415 /nfs/dbraw/zinc/79/84/15/959798415.db2.gz GZDFDBDCSKIATG-VDTYLAMSSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@@H](C)[C@@H](NC(=O)CO)C(=O)[O-] 220172083 959799107 /nfs/dbraw/zinc/79/91/07/959799107.db2.gz GZDFDBDCSKIATG-IYSWYEEDSA-N -1 0 189.211 -0.406 20 0 ABADRM C=CC(=O)N1CCOC[C@H]1CC(=O)[O-] 87506476 572537205 /nfs/dbraw/zinc/53/72/05/572537205.db2.gz KSRPVTAKDQCJAX-SSDOTTSWSA-N -1 0 199.206 -0.126 20 0 ABADRM C=CC(=O)N1CCOC[C@@H]1CC(=O)[O-] 87506471 572537244 /nfs/dbraw/zinc/53/72/44/572537244.db2.gz KSRPVTAKDQCJAX-ZETCQYMHSA-N -1 0 199.206 -0.126 20 0 ABADRM C[C@@H](NC(=O)Cc1c[nH]cn1)C(=O)[O-] 224178410 959847422 /nfs/dbraw/zinc/84/74/22/959847422.db2.gz GFYKLYDKJLLWFC-RXMQYKEDSA-N -1 0 197.194 -0.459 20 0 ABADRM CO[C@@H](C)CNC(=O)CC(=O)[O-] 224571167 959849979 /nfs/dbraw/zinc/84/99/79/959849979.db2.gz FYAIKOWUUJYRPT-YFKPBYRVSA-N -1 0 175.184 -0.388 20 0 ABADRM O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CC(CO)C1 227240896 959935803 /nfs/dbraw/zinc/93/58/03/959935803.db2.gz FPYDDHZVDVGBNX-NKWVEPMBSA-N -1 0 199.206 -0.842 20 0 ABADRM C[C@H](N[C@@H](C)c1nncn1C)C(=O)[O-] 50418161 572892207 /nfs/dbraw/zinc/89/22/07/572892207.db2.gz OHQHDMMJDYHCDL-WDSKDSINSA-N -1 0 198.226 -0.061 20 0 ABADRM C[C@@H](O)CCCNC(=O)CC(=O)[O-] 227838852 959972419 /nfs/dbraw/zinc/97/24/19/959972419.db2.gz MTMJLYSLEMKLIL-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM C[C@H](O)CCCNC(=O)CC(=O)[O-] 227838859 959972806 /nfs/dbraw/zinc/97/28/06/959972806.db2.gz MTMJLYSLEMKLIL-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM CO[N-]C(=O)CS(=O)(=O)C(C)C 307972865 572892100 /nfs/dbraw/zinc/89/21/00/572892100.db2.gz IKTYVWPSBCTXNN-UHFFFAOYSA-N -1 0 195.240 -0.513 20 0 ABADRM CCOCCCC(=O)NOCCO 308195132 572926022 /nfs/dbraw/zinc/92/60/22/572926022.db2.gz RRMALZCGSNVRRF-UHFFFAOYSA-N -1 0 191.227 -0.157 20 0 ABADRM CC(C)(CO)C(=O)NCCC(=O)[O-] 238110382 572937737 /nfs/dbraw/zinc/93/77/37/572937737.db2.gz YTPWRESLOFOGCP-UHFFFAOYSA-N -1 0 189.211 -0.404 20 0 ABADRM C[C@H](CC(=O)[O-])SC[C@H](O)CO 86658891 572970259 /nfs/dbraw/zinc/97/02/59/572970259.db2.gz IGKKFKFYAVVIPM-PHDIDXHHSA-N -1 0 194.252 -0.064 20 0 ABADRM CC[C@@H](SC[C@@H](O)CO)C(=O)[O-] 86658887 572970264 /nfs/dbraw/zinc/97/02/64/572970264.db2.gz VYUPPDDJSNISMV-NTSWFWBYSA-N -1 0 194.252 -0.064 20 0 ABADRM C[C@H](CSC[C@@H](O)CO)C(=O)[O-] 86658989 572970265 /nfs/dbraw/zinc/97/02/65/572970265.db2.gz FPGDVSCWSBDDCJ-RITPCOANSA-N -1 0 194.252 -0.207 20 0 ABADRM C[C@@H](CSC[C@@H](O)CO)C(=O)[O-] 86658988 572970273 /nfs/dbraw/zinc/97/02/73/572970273.db2.gz FPGDVSCWSBDDCJ-WDSKDSINSA-N -1 0 194.252 -0.207 20 0 ABADRM Cn1cnn(CCCC(=O)[O-])c1=O 128266149 572998970 /nfs/dbraw/zinc/99/89/70/572998970.db2.gz NVAYLHZRBJWNNM-UHFFFAOYSA-N -1 0 185.183 -0.553 20 0 ABADRM CC(=O)[N-]S(=O)(=O)C(C)C 113313825 573000026 /nfs/dbraw/zinc/00/00/26/573000026.db2.gz IGPYZJPGJDZQFH-UHFFFAOYSA-N -1 0 165.214 -0.139 20 0 ABADRM CCNC(=O)CN(C)[C@H](C)C(=O)[O-] 49727535 573072191 /nfs/dbraw/zinc/07/21/91/573072191.db2.gz LVUUXDVUFXFCKM-ZCFIWIBFSA-N -1 0 188.227 -0.473 20 0 ABADRM CO[C@@H](C)CC(=O)N(C)CC(=O)[O-] 308258751 573091110 /nfs/dbraw/zinc/09/11/10/573091110.db2.gz LGRFGLDYPHCYNY-LURJTMIESA-N -1 0 189.211 -0.046 20 0 ABADRM CCC[C@](C)(O)CNC(=O)C(=O)[O-] 308285662 573161364 /nfs/dbraw/zinc/16/13/64/573161364.db2.gz BSRCNUWDBVWORZ-QMMMGPOBSA-N -1 0 189.211 -0.262 20 0 ABADRM C[C@H]1OCC[C@H]1C(=O)[N-]OCCO 308323088 573250562 /nfs/dbraw/zinc/25/05/62/573250562.db2.gz ZYNSKMMFSBUNLH-RNFRBKRXSA-N -1 0 189.211 -0.549 20 0 ABADRM Cc1cn2c(n1)CN[C@H](C(=O)[O-])C2 257981544 573258543 /nfs/dbraw/zinc/25/85/43/573258543.db2.gz ZTTWOQLKYMHCOZ-LURJTMIESA-N -1 0 181.195 -0.252 20 0 ABADRM CC(=O)O[C@@H](C)C(=O)C(=O)[O-] 142322310 573258813 /nfs/dbraw/zinc/25/88/13/573258813.db2.gz LZFOCJBJYWXIQA-VKHMYHEASA-N -1 0 160.125 -0.408 20 0 ABADRM CC(=O)O[C@H](C)C(=O)C(=O)[O-] 142322126 573258938 /nfs/dbraw/zinc/25/89/38/573258938.db2.gz LZFOCJBJYWXIQA-GSVOUGTGSA-N -1 0 160.125 -0.408 20 0 ABADRM COCCO[N-]C(=O)COC(F)F 308362695 573356815 /nfs/dbraw/zinc/35/68/15/573356815.db2.gz MTRJQOQRXWWISY-UHFFFAOYSA-N -1 0 199.153 -0.080 20 0 ABADRM C/C=C\C(=O)N1CCOC[C@@H]1C(=O)[O-] 214512075 573368870 /nfs/dbraw/zinc/36/88/70/573368870.db2.gz DOPCIVUICUSPPZ-SKRYNEFJSA-N -1 0 199.206 -0.126 20 0 ABADRM O=C(c1n[nH]c(=O)[n-]1)N1CCCC1 74721412 573382500 /nfs/dbraw/zinc/38/25/00/573382500.db2.gz YFXYFSWMLMUNAE-UHFFFAOYSA-N -1 0 182.183 -0.254 20 0 ABADRM CO[C@@H](C(=O)[N-]OCCO)C(C)C 308382141 573422056 /nfs/dbraw/zinc/42/20/56/573422056.db2.gz VBWTYQYKBPYRRC-SSDOTTSWSA-N -1 0 191.227 -0.303 20 0 ABADRM NC(=O)CC[N-]C(=O)C(F)(F)F 75218666 573502892 /nfs/dbraw/zinc/50/28/92/573502892.db2.gz QVFQFPWOXRWMJK-UHFFFAOYSA-N -1 0 184.117 -0.460 20 0 ABADRM COCC(=O)[N-]OC1CCOCC1 308395968 573504937 /nfs/dbraw/zinc/50/49/37/573504937.db2.gz DEOIALYLCMTZJX-UHFFFAOYSA-N -1 0 189.211 -0.140 20 0 ABADRM CC(=O)NCC[N-]C(=O)C(F)(F)F 75241489 573508561 /nfs/dbraw/zinc/50/85/61/573508561.db2.gz OFIVUUDDRWEZCL-UHFFFAOYSA-N -1 0 198.144 -0.199 20 0 ABADRM CO[N-]C(=O)C(C)(C)S(C)(=O)=O 78594304 573541935 /nfs/dbraw/zinc/54/19/35/573541935.db2.gz MDLLCJDOXZNIPU-UHFFFAOYSA-N -1 0 195.240 -0.513 20 0 ABADRM O=C([O-])CNC(=O)c1cccc(=O)[nH]1 236423797 573627247 /nfs/dbraw/zinc/62/72/47/573627247.db2.gz PEPFIUGRDQIRSI-UHFFFAOYSA-N -1 0 196.162 -0.811 20 0 ABADRM CC(=O)NC[C@H](F)C(=O)[O-] 212036389 573636619 /nfs/dbraw/zinc/63/66/19/573636619.db2.gz JSDGSMARNYHSPC-BYPYZUCNSA-N -1 0 149.121 -0.455 20 0 ABADRM O=C([O-])C(=O)NCC[C@H]1CCOC1 231466880 573636501 /nfs/dbraw/zinc/63/65/01/573636501.db2.gz LQMUTTXLFBDMJJ-LURJTMIESA-N -1 0 187.195 -0.386 20 0 ABADRM O=C([O-])c1cn(CCF)nn1 83823333 573665441 /nfs/dbraw/zinc/66/54/41/573665441.db2.gz GSJGMLUIQODMKZ-UHFFFAOYSA-N -1 0 159.120 -0.054 20 0 ABADRM CCC[C@@](C)(CO)NC(=O)C(=O)[O-] 308421722 573686001 /nfs/dbraw/zinc/68/60/01/573686001.db2.gz OXBSNCRGNIMNPC-QMMMGPOBSA-N -1 0 189.211 -0.262 20 0 ABADRM CCC[C@](C)(CO)NC(=O)C(=O)[O-] 308421720 573690704 /nfs/dbraw/zinc/69/07/04/573690704.db2.gz OXBSNCRGNIMNPC-MRVPVSSYSA-N -1 0 189.211 -0.262 20 0 ABADRM O=C([O-])[C@H]1COCCN1CCCO 83875809 573693711 /nfs/dbraw/zinc/69/37/11/573693711.db2.gz ICCCUCVMVAXFEE-SSDOTTSWSA-N -1 0 189.211 -0.846 20 0 ABADRM C[C@H](O)CN1CCOC[C@@H]1C(=O)[O-] 83875855 573693097 /nfs/dbraw/zinc/69/30/97/573693097.db2.gz XRCHQBZTFPKNKW-NKWVEPMBSA-N -1 0 189.211 -0.847 20 0 ABADRM C=CC(=O)N1CCOC[C@H]1C(=O)[O-] 83875370 573693197 /nfs/dbraw/zinc/69/31/97/573693197.db2.gz VOXPZGMWLLIQTO-LURJTMIESA-N -1 0 185.179 -0.516 20 0 ABADRM C/C(=C\CN1C(=O)CNC1=O)C(=O)[O-] 84001765 573738709 /nfs/dbraw/zinc/73/87/09/573738709.db2.gz PXBCWLHCHVNBDW-GORDUTHDSA-N -1 0 198.178 -0.431 20 0 ABADRM CC[C@@H](CC(=O)[O-])Nc1nnnn1C 127066510 573767244 /nfs/dbraw/zinc/76/72/44/573767244.db2.gz LQTKFNIYIRCPGM-YFKPBYRVSA-N -1 0 199.214 -0.125 20 0 ABADRM C[C@H]1CN(CCC(=O)[O-])CC(=O)N1 108339433 573767300 /nfs/dbraw/zinc/76/73/00/573767300.db2.gz MKBGRIUGJDRAOL-LURJTMIESA-N -1 0 186.211 -0.719 20 0 ABADRM CO[C@@H]1C[C@H]1C(=O)NCC(=O)[O-] 689892616 573825659 /nfs/dbraw/zinc/82/56/59/573825659.db2.gz OQFZTNINHMVFPA-RFZPGFLSSA-N -1 0 173.168 -0.778 20 0 ABADRM Cc1cnc(=O)n2c(N)n[n-]c12 238534861 573838878 /nfs/dbraw/zinc/83/88/78/573838878.db2.gz VOWYPZUWAQPAQH-UHFFFAOYSA-N -1 0 165.156 -0.279 20 0 ABADRM COC(=O)CC(=O)NCCC(=O)[O-] 257886787 573839203 /nfs/dbraw/zinc/83/92/03/573839203.db2.gz GAAZCRDLLOPVFD-UHFFFAOYSA-N -1 0 189.167 -0.860 20 0 ABADRM C[C@@H](NC(=O)c1cnc[nH]1)C(=O)[O-] 84377302 573861538 /nfs/dbraw/zinc/86/15/38/573861538.db2.gz KWPMXUHBHVTBNM-SCSAIBSYSA-N -1 0 183.167 -0.387 20 0 ABADRM NC(=O)N[C@H]1CC[C@@H](C(=O)[O-])C1 85006872 573947488 /nfs/dbraw/zinc/94/74/88/573947488.db2.gz BHBKKAWHTJIUEY-UHNVWZDZSA-N -1 0 172.184 -0.092 20 0 ABADRM CON(C)CCC(=O)[O-] 104085277 573953408 /nfs/dbraw/zinc/95/34/08/573953408.db2.gz UXJTYVHXNFLTPP-UHFFFAOYSA-N -1 0 133.147 -0.046 20 0 ABADRM Cc1[n-]n(C)c(=O)c1CCO 104104659 573953458 /nfs/dbraw/zinc/95/34/58/573953458.db2.gz NHDKSTHWEVLRFW-LURJTMIESA-N -1 0 156.185 -0.167 20 0 ABADRM Cc1[n-]n(C)c(=O)c1CCO 104104654 573955256 /nfs/dbraw/zinc/95/52/56/573955256.db2.gz NHDKSTHWEVLRFW-ZCFIWIBFSA-N -1 0 156.185 -0.167 20 0 ABADRM O=CN[C@H](C(=O)[O-])C1CCC1 87585504 573957574 /nfs/dbraw/zinc/95/75/74/573957574.db2.gz QTSZBLYMGBVHTD-LURJTMIESA-N -1 0 157.169 -0.014 20 0 ABADRM C[C@H](C(=O)[O-])N(C)Cc1nnnn1C 308881498 573987020 /nfs/dbraw/zinc/98/70/20/573987020.db2.gz UNMDWAURDBHZRE-RXMQYKEDSA-N -1 0 199.214 -0.885 20 0 ABADRM O=C([O-])c1nc2n(n1)CCNC2 104458658 573987434 /nfs/dbraw/zinc/98/74/34/573987434.db2.gz ALDLSBPANOIMJZ-UHFFFAOYSA-N -1 0 168.156 -0.921 20 0 ABADRM CC[C@@H](C)C(=O)NC[C@H](O)C(=O)[O-] 85225497 574016900 /nfs/dbraw/zinc/01/69/00/574016900.db2.gz KAFDFEZYJLZQGE-RITPCOANSA-N -1 0 189.211 -0.406 20 0 ABADRM CC(=O)N[C@@H](CCF)C(=O)[O-] 87775619 574031637 /nfs/dbraw/zinc/03/16/37/574031637.db2.gz BQDZCVHWNKGREU-YFKPBYRVSA-N -1 0 163.148 -0.065 20 0 ABADRM O=CN[C@H](CCF)C(=O)[O-] 87775622 574031788 /nfs/dbraw/zinc/03/17/88/574031788.db2.gz CLSKMZIHFXOZMJ-SCSAIBSYSA-N -1 0 149.121 -0.455 20 0 ABADRM O=C([O-])[C@@H]1CN(CCF)CCO1 87776315 574031803 /nfs/dbraw/zinc/03/18/03/574031803.db2.gz QLGFATBMFJCMSI-LURJTMIESA-N -1 0 177.175 -0.259 20 0 ABADRM O=C([O-])[C@H]1COCCN1CCF 87776397 574031848 /nfs/dbraw/zinc/03/18/48/574031848.db2.gz LTNZOKWBTSNLRI-ZCFIWIBFSA-N -1 0 177.175 -0.259 20 0 ABADRM CC(=O)N[C@H](CCF)C(=O)[O-] 87775620 574032130 /nfs/dbraw/zinc/03/21/30/574032130.db2.gz BQDZCVHWNKGREU-RXMQYKEDSA-N -1 0 163.148 -0.065 20 0 ABADRM O=C([O-])[C@H]1C[C@H](O)CN1CCF 228613302 960031351 /nfs/dbraw/zinc/03/13/51/960031351.db2.gz NPRRWAJJVSYVRE-NTSWFWBYSA-N -1 0 177.175 -0.524 20 0 ABADRM O=C([O-])[C@H]1C[C@@H](O)CN1CCF 228613291 960032157 /nfs/dbraw/zinc/03/21/57/960032157.db2.gz NPRRWAJJVSYVRE-PHDIDXHHSA-N -1 0 177.175 -0.524 20 0 ABADRM O=C([O-])CC(=O)NCC(F)(F)CO 228806741 960043600 /nfs/dbraw/zinc/04/36/00/960043600.db2.gz HFKWIRKEYOPUNP-UHFFFAOYSA-N -1 0 197.137 -0.795 20 0 ABADRM O=C([O-])CC(=O)NCCCCCO 229160359 960061712 /nfs/dbraw/zinc/06/17/12/960061712.db2.gz CPACOEFOCDJOTH-UHFFFAOYSA-N -1 0 189.211 -0.260 20 0 ABADRM C[C@@]1(NC(=O)CC(=O)[O-])CCOC1 229490485 960084386 /nfs/dbraw/zinc/08/43/86/960084386.db2.gz SVMJYSFXQBLHSZ-MRVPVSSYSA-N -1 0 187.195 -0.244 20 0 ABADRM C[C@]1(NC(=O)CC(=O)[O-])CCOC1 229490471 960084573 /nfs/dbraw/zinc/08/45/73/960084573.db2.gz SVMJYSFXQBLHSZ-QMMMGPOBSA-N -1 0 187.195 -0.244 20 0 ABADRM C[C@H]1CN(CC(=O)[O-])C[C@@H](CO)O1 229973881 960103370 /nfs/dbraw/zinc/10/33/70/960103370.db2.gz JGRAWBBZZMUIBB-BQBZGAKWSA-N -1 0 189.211 -0.847 20 0 ABADRM C[C@@H]1CN(CC(=O)[O-])C[C@@H](CO)O1 229973876 960103484 /nfs/dbraw/zinc/10/34/84/960103484.db2.gz JGRAWBBZZMUIBB-RQJHMYQMSA-N -1 0 189.211 -0.847 20 0 ABADRM O=C([O-])Cc1cn([C@@H]2CCOC2)nn1 231076855 960189290 /nfs/dbraw/zinc/18/92/90/960189290.db2.gz SKAMGVSYRWURCD-SSDOTTSWSA-N -1 0 197.194 -0.133 20 0 ABADRM O=C([O-])Cc1cn([C@H]2CCOC2)nn1 231076858 960189299 /nfs/dbraw/zinc/18/92/99/960189299.db2.gz SKAMGVSYRWURCD-ZETCQYMHSA-N -1 0 197.194 -0.133 20 0 ABADRM CC(C)(O)Cn1cc(CC(=O)[O-])nn1 231076751 960189434 /nfs/dbraw/zinc/18/94/34/960189434.db2.gz ZHSGOSJAADGCRD-UHFFFAOYSA-N -1 0 199.210 -0.324 20 0 ABADRM C[C@@H](O)Cn1cc(CC(=O)[O-])nn1 231077192 960189702 /nfs/dbraw/zinc/18/97/02/960189702.db2.gz GAFQGPSGTICUTJ-RXMQYKEDSA-N -1 0 185.183 -0.714 20 0 ABADRM CC[C@@H](O)Cn1cc(CC(=O)[O-])nn1 231077220 960189873 /nfs/dbraw/zinc/18/98/73/960189873.db2.gz HHYSZBRHDCZEBZ-SSDOTTSWSA-N -1 0 199.210 -0.324 20 0 ABADRM Cc1cc(C(=O)[O-])nc(NCCO)n1 231947211 960217407 /nfs/dbraw/zinc/21/74/07/960217407.db2.gz DTMJZNXCBAFZIT-UHFFFAOYSA-N -1 0 197.194 -0.113 20 0 ABADRM O=C([O-])c1ccnc(NCCO)n1 231947215 960217529 /nfs/dbraw/zinc/21/75/29/960217529.db2.gz LQVYZBIWDJIZNZ-UHFFFAOYSA-N -1 0 183.167 -0.421 20 0 ABADRM O=C([O-])c1ccnc(NCCCO)n1 231947239 960217537 /nfs/dbraw/zinc/21/75/37/960217537.db2.gz SDCPDFRAEBMIEN-UHFFFAOYSA-N -1 0 197.194 -0.031 20 0 ABADRM C[C@@H](CO)Nc1nccc(C(=O)[O-])n1 231951228 960224996 /nfs/dbraw/zinc/22/49/96/960224996.db2.gz SARFIVZVYZYOCG-YFKPBYRVSA-N -1 0 197.194 -0.033 20 0 ABADRM C[C@H](CO)Nc1nccc(C(=O)[O-])n1 231951230 960225373 /nfs/dbraw/zinc/22/53/73/960225373.db2.gz SARFIVZVYZYOCG-RXMQYKEDSA-N -1 0 197.194 -0.033 20 0 ABADRM C/C=C/C(=O)NCC[C@H](O)C(=O)[O-] 232479714 960277396 /nfs/dbraw/zinc/27/73/96/960277396.db2.gz TXMDFXZCQAGRCG-SZKDQXIBSA-N -1 0 187.195 -0.486 20 0 ABADRM CCN(CC(=O)[O-])Cc1nnn(C)n1 233426127 960319463 /nfs/dbraw/zinc/31/94/63/960319463.db2.gz ZGHRYGXKBRCHGR-UHFFFAOYSA-N -1 0 199.214 -0.883 20 0 ABADRM CC[C@@H](NCc1ncn(C)n1)C(=O)[O-] 233890441 960332172 /nfs/dbraw/zinc/33/21/72/960332172.db2.gz UMIKEAOSFRTSFH-ZCFIWIBFSA-N -1 0 198.226 -0.232 20 0 ABADRM CC[C@H](NCc1ncn(C)n1)C(=O)[O-] 234046897 960338445 /nfs/dbraw/zinc/33/84/45/960338445.db2.gz UMIKEAOSFRTSFH-LURJTMIESA-N -1 0 198.226 -0.232 20 0 ABADRM Cn1nnc(CSCC(=O)[O-])n1 236153382 960556205 /nfs/dbraw/zinc/55/62/05/960556205.db2.gz ZEFOIUPKETUHKJ-UHFFFAOYSA-N -1 0 188.212 -0.472 20 0 ABADRM C[C@@H]1CC[C@H](C(=O)[O-])N1C(=O)CO 1574273810 960612550 /nfs/dbraw/zinc/61/25/50/960612550.db2.gz BUGRJYFUTMSUQG-PHDIDXHHSA-N -1 0 187.195 -0.557 20 0 ABADRM C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)N1CCOC1 1574280764 960640173 /nfs/dbraw/zinc/64/01/73/960640173.db2.gz NPDPOXIRMUSUAW-MUWHJKNJSA-N -1 0 199.206 -0.087 20 0 ABADRM CCOC(=O)c1cn(CC(=O)[O-])nn1 1254089982 960647857 /nfs/dbraw/zinc/64/78/57/960647857.db2.gz BTUCEVLCLNGDCV-UHFFFAOYSA-N -1 0 199.166 -0.461 20 0 ABADRM Cc1n[nH]nc1C(=O)N(C)CC(=O)[O-] 1262174025 960801746 /nfs/dbraw/zinc/80/17/46/960801746.db2.gz CRMDBQUELOFMDU-UHFFFAOYSA-N -1 0 198.182 -0.730 20 0 ABADRM CC[C@@H](F)C(=O)NCC(=O)[O-] 1573809633 960874979 /nfs/dbraw/zinc/87/49/79/960874979.db2.gz SFFQPCIXMAWJNL-SCSAIBSYSA-N -1 0 163.148 -0.065 20 0 ABADRM CC[C@H](F)C(=O)NCC(=O)[O-] 1573809632 960875372 /nfs/dbraw/zinc/87/53/72/960875372.db2.gz SFFQPCIXMAWJNL-BYPYZUCNSA-N -1 0 163.148 -0.065 20 0 ABADRM O=C([O-])C1CN(C(=O)C2(O)CCC2)C1 1263633674 960896346 /nfs/dbraw/zinc/89/63/46/960896346.db2.gz BYUXBNQQTFGMTD-UHFFFAOYSA-N -1 0 199.206 -0.556 20 0 ABADRM Cn1nncc1C(=O)NCCC(=O)[O-] 1326979612 961138197 /nfs/dbraw/zinc/13/81/97/961138197.db2.gz TZZZRXURCRTTDF-UHFFFAOYSA-N -1 0 198.182 -0.980 20 0 ABADRM O=C([O-])CNC(=O)CCCCCO 238654439 961168783 /nfs/dbraw/zinc/16/87/83/961168783.db2.gz JZGMTNSJJLVTKY-UHFFFAOYSA-N -1 0 189.211 -0.260 20 0 ABADRM C[C@@H](O)C(=O)NCCCC(=O)[O-] 238417656 961169657 /nfs/dbraw/zinc/16/96/57/961169657.db2.gz AXLQJXKWJJPZAL-RXMQYKEDSA-N -1 0 175.184 -0.652 20 0 ABADRM CN(CCO)C(=O)c1cc(=O)n(C)[n-]1 1161114160 760814108 /nfs/dbraw/zinc/81/41/08/760814108.db2.gz SNTVZYALCPKRGL-UHFFFAOYSA-N -1 0 199.210 -0.810 20 0 ABADRM CN(C(=O)c1cc[nH]c1)c1nnn[n-]1 1168359761 760900825 /nfs/dbraw/zinc/90/08/25/760900825.db2.gz UWLKUCGUIMWPDZ-UHFFFAOYSA-N -1 0 192.182 -0.196 20 0 ABADRM CC(C)(CF)NC(=O)C(=O)[O-] 1588780302 961310064 /nfs/dbraw/zinc/31/00/64/961310064.db2.gz ZDOUXVUGGGOXEB-UHFFFAOYSA-N -1 0 163.148 -0.065 20 0 ABADRM CC(C)(NC(=O)C(=O)[O-])c1ncc[nH]1 1588786331 961344299 /nfs/dbraw/zinc/34/42/99/961344299.db2.gz PYOSGHQMLPFYNY-UHFFFAOYSA-N -1 0 197.194 -0.154 20 0 ABADRM CC(C)(F)C(=O)OCC(=O)C(=O)[O-] 1588786458 961346995 /nfs/dbraw/zinc/34/69/95/961346995.db2.gz UMNPMJJXLWQDLZ-UHFFFAOYSA-N -1 0 192.142 -0.069 20 0 ABADRM CC(C)(O)Cc1cn(CC(=O)[O-])nn1 1588794959 961373477 /nfs/dbraw/zinc/37/34/77/961373477.db2.gz YNNDSOKLAAJGCT-UHFFFAOYSA-N -1 0 199.210 -0.324 20 0 ABADRM CC(C)(O)CCNC(=O)C(=O)[O-] 1588795910 961394263 /nfs/dbraw/zinc/39/42/63/961394263.db2.gz SMRYMEJJEUIZEK-UHFFFAOYSA-N -1 0 175.184 -0.652 20 0 ABADRM CC(C)C(=O)OCC(=O)C(=O)[O-] 1588802052 961430567 /nfs/dbraw/zinc/43/05/67/961430567.db2.gz UAZGIXKUDCDKHY-UHFFFAOYSA-N -1 0 174.152 -0.161 20 0 ABADRM O=C([O-])[C@@H]1C[C@H](F)CN1CCO 1331998233 961454719 /nfs/dbraw/zinc/45/47/19/961454719.db2.gz UWPKRQKIHZWGOK-WDSKDSINSA-N -1 0 177.175 -0.524 20 0 ABADRM CCn1ccc(C(=O)NCC(=O)[O-])n1 1332085741 961459852 /nfs/dbraw/zinc/45/98/52/961459852.db2.gz YHVDIVXEILEAIL-UHFFFAOYSA-N -1 0 197.194 -0.283 20 0 ABADRM O=C([O-])CNC(=O)CCc1ccon1 1332122905 961464726 /nfs/dbraw/zinc/46/47/26/961464726.db2.gz UBQFJVKSIMSGLB-UHFFFAOYSA-N -1 0 198.178 -0.192 20 0 ABADRM O=C(CCCF)N[C@H](CO)C(=O)[O-] 1332186432 961520518 /nfs/dbraw/zinc/52/05/18/961520518.db2.gz DIHADXQJIKXULV-RXMQYKEDSA-N -1 0 193.174 -0.702 20 0 ABADRM O=C(C=C1CCC1)N[C@H](CO)C(=O)[O-] 1332187529 961522566 /nfs/dbraw/zinc/52/25/66/961522566.db2.gz PQSZLDOFQRTZPE-SSDOTTSWSA-N -1 0 199.206 -0.342 20 0 ABADRM CC(C)[C@](C)(O)C(=O)NCC(=O)[O-] 1588812847 961533061 /nfs/dbraw/zinc/53/30/61/961533061.db2.gz QGQLSMPJPSLFPW-QMMMGPOBSA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)[C@@](C)(O)C(=O)NCC(=O)[O-] 1588812842 961533296 /nfs/dbraw/zinc/53/32/96/961533296.db2.gz QGQLSMPJPSLFPW-MRVPVSSYSA-N -1 0 189.211 -0.406 20 0 ABADRM O=C([O-])CNC(=O)CCc1ncc[nH]1 1332578286 961593130 /nfs/dbraw/zinc/59/31/30/961593130.db2.gz GOYHTCDLSZLWGV-UHFFFAOYSA-N -1 0 197.194 -0.457 20 0 ABADRM COC[C@@H]1COCCN1CC(=O)[O-] 1332815516 961637301 /nfs/dbraw/zinc/63/73/01/961637301.db2.gz JAAKETVEARIOFQ-SSDOTTSWSA-N -1 0 189.211 -0.582 20 0 ABADRM COC[C@H]1COCCN1CC(=O)[O-] 1332815524 961637459 /nfs/dbraw/zinc/63/74/59/961637459.db2.gz JAAKETVEARIOFQ-ZETCQYMHSA-N -1 0 189.211 -0.582 20 0 ABADRM O=C([O-])CNC(=O)Cc1c[nH]cn1 1333317719 961674314 /nfs/dbraw/zinc/67/43/14/961674314.db2.gz XNSZYUDLRUVSMB-UHFFFAOYSA-N -1 0 183.167 -0.847 20 0 ABADRM O=C(N[C@H](CO)C(=O)[O-])C1=CCCC1 1333351207 961694925 /nfs/dbraw/zinc/69/49/25/961694925.db2.gz SLJMQBXJHDMEFW-SSDOTTSWSA-N -1 0 199.206 -0.342 20 0 ABADRM CCN1CC[C@H]1C(=O)NCC(=O)[O-] 1574510752 961799628 /nfs/dbraw/zinc/79/96/28/961799628.db2.gz CFKBAFGUFNJDLY-LURJTMIESA-N -1 0 186.211 -0.719 20 0 ABADRM CCN1CC[C@@H]1C(=O)NCC(=O)[O-] 1574510753 961799812 /nfs/dbraw/zinc/79/98/12/961799812.db2.gz CFKBAFGUFNJDLY-ZCFIWIBFSA-N -1 0 186.211 -0.719 20 0 ABADRM C[C@@H](O)C(=O)NC1(C(=O)[O-])CC1 1334980046 961865969 /nfs/dbraw/zinc/86/59/69/961865969.db2.gz PFBZXZPVLVAXRF-SCSAIBSYSA-N -1 0 173.168 -0.899 20 0 ABADRM CO[C@H](C)CC(=O)NCc1nnn[n-]1 1181594694 761524766 /nfs/dbraw/zinc/52/47/66/761524766.db2.gz MXKZMKISTGOXHE-RXMQYKEDSA-N -1 0 199.214 -0.759 20 0 ABADRM CO[C@@H](C)CC(=O)NCc1nnn[n-]1 1181594762 761523118 /nfs/dbraw/zinc/52/31/18/761523118.db2.gz MXKZMKISTGOXHE-YFKPBYRVSA-N -1 0 199.214 -0.759 20 0 ABADRM C[C@H]1C(=O)NCCCN1CC(=O)[O-] 1335268978 961905839 /nfs/dbraw/zinc/90/58/39/961905839.db2.gz APKDYBGHIRPCBA-LURJTMIESA-N -1 0 186.211 -0.719 20 0 ABADRM O=C(CO)N[C@H]1CC[C@@H](C(=O)[O-])C1 1574531927 961907326 /nfs/dbraw/zinc/90/73/26/961907326.db2.gz VJHZCSCGJUPHMI-RITPCOANSA-N -1 0 187.195 -0.652 20 0 ABADRM Cn1cnc(NC(=O)c2cn[nH]n2)n1 1189334915 761586867 /nfs/dbraw/zinc/58/68/67/761586867.db2.gz LRGTZOQQGIXDNE-UHFFFAOYSA-N -1 0 193.170 -0.815 20 0 ABADRM O=C1CC(C(=O)NC2(C(=O)[O-])CC2)C1 1339510553 962033509 /nfs/dbraw/zinc/03/35/09/962033509.db2.gz XIPGEQZCGLBWRB-UHFFFAOYSA-N -1 0 197.190 -0.301 20 0 ABADRM O=C([O-])CCNC(=O)[C@H]1C[C@@H]1F 1345038385 962217905 /nfs/dbraw/zinc/21/79/05/962217905.db2.gz KQDATMLBBVCUBH-WHFBIAKZSA-N -1 0 175.159 -0.065 20 0 ABADRM O=C([O-])CCNC(=O)[C@@H]1C[C@@H]1F 1345038384 962218854 /nfs/dbraw/zinc/21/88/54/962218854.db2.gz KQDATMLBBVCUBH-UHNVWZDZSA-N -1 0 175.159 -0.065 20 0 ABADRM O=C([O-])CCNC(=O)[C@@H]1C[C@H]1F 1345038383 962219122 /nfs/dbraw/zinc/21/91/22/962219122.db2.gz KQDATMLBBVCUBH-RFZPGFLSSA-N -1 0 175.159 -0.065 20 0 ABADRM O=C([O-])CCNC(=O)[C@H]1C[C@H]1F 1345038381 962219185 /nfs/dbraw/zinc/21/91/85/962219185.db2.gz KQDATMLBBVCUBH-CRCLSJGQSA-N -1 0 175.159 -0.065 20 0 ABADRM O=C([O-])CNC(=O)[C@@H]1C[C@@H]1F 1345714579 962272874 /nfs/dbraw/zinc/27/28/74/962272874.db2.gz RKKFNUWDDQWFSD-DMTCNVIQSA-N -1 0 161.132 -0.455 20 0 ABADRM O=C([O-])CNC(=O)[C@@H]1C[C@H]1F 1345714599 962273133 /nfs/dbraw/zinc/27/31/33/962273133.db2.gz RKKFNUWDDQWFSD-QWWZWVQMSA-N -1 0 161.132 -0.455 20 0 ABADRM O=C([O-])CNC(=O)[C@H]1C[C@@H]1F 1345714595 962273551 /nfs/dbraw/zinc/27/35/51/962273551.db2.gz RKKFNUWDDQWFSD-IMJSIDKUSA-N -1 0 161.132 -0.455 20 0 ABADRM O=C([O-])CNC(=O)[C@H]1C[C@H]1F 1345714597 962273566 /nfs/dbraw/zinc/27/35/66/962273566.db2.gz RKKFNUWDDQWFSD-IUYQGCFVSA-N -1 0 161.132 -0.455 20 0 ABADRM CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1 1346311467 962342896 /nfs/dbraw/zinc/34/28/96/962342896.db2.gz JMECPFUABMNHOX-SYDPRGILSA-N -1 0 157.169 -0.157 20 0 ABADRM O=C([O-])[C@H]1C[C@@H](C(=O)NCCO)C1 1346336779 962350593 /nfs/dbraw/zinc/35/05/93/962350593.db2.gz KCFCKEGJMGWUCD-OLQVQODUSA-N -1 0 187.195 -0.794 20 0 ABADRM CC(C)(O)C(=O)N1CC(C(=O)[O-])C1 1346349928 962358962 /nfs/dbraw/zinc/35/89/62/962358962.db2.gz USEAHPJKBAGRTR-UHFFFAOYSA-N -1 0 187.195 -0.700 20 0 ABADRM O=C([O-])C1CN(C(=O)[C@H]2C[C@H]2F)C1 1349975590 962516663 /nfs/dbraw/zinc/51/66/63/962516663.db2.gz XKSGQMHWHCZPMK-NTSWFWBYSA-N -1 0 187.170 -0.113 20 0 ABADRM O=C([O-])C1CN(C(=O)[C@H]2C[C@@H]2F)C1 1349975608 962516286 /nfs/dbraw/zinc/51/62/86/962516286.db2.gz XKSGQMHWHCZPMK-WDSKDSINSA-N -1 0 187.170 -0.113 20 0 ABADRM O=C([O-])C1CN(C(=O)[C@@H]2C[C@@H]2F)C1 1349975606 962516193 /nfs/dbraw/zinc/51/61/93/962516193.db2.gz XKSGQMHWHCZPMK-RITPCOANSA-N -1 0 187.170 -0.113 20 0 ABADRM O=C([O-])C1CN(C(=O)[C@@H]2C[C@H]2F)C1 1349975605 962516557 /nfs/dbraw/zinc/51/65/57/962516557.db2.gz XKSGQMHWHCZPMK-PHDIDXHHSA-N -1 0 187.170 -0.113 20 0 ABADRM Cn1cncc1CC(=O)NCC(=O)[O-] 1350758095 962571532 /nfs/dbraw/zinc/57/15/32/962571532.db2.gz DCWZNYAKMFSGBX-UHFFFAOYSA-N -1 0 197.194 -0.837 20 0 ABADRM CC(C)c1nnnn1CC(=O)C(=O)[O-] 1588981526 962738816 /nfs/dbraw/zinc/73/88/16/962738816.db2.gz SLHUFWMVTYUZNZ-UHFFFAOYSA-N -1 0 198.182 -0.550 20 0 ABADRM O=C1CC(C(=O)N2CC(C(=O)[O-])C2)C1 1517414285 962789145 /nfs/dbraw/zinc/78/91/45/962789145.db2.gz GKAQAHGMVLIULD-UHFFFAOYSA-N -1 0 197.190 -0.492 20 0 ABADRM C[C@H]1CN(CC(=O)[O-])C[C@H](CO)O1 299952251 962951769 /nfs/dbraw/zinc/95/17/69/962951769.db2.gz JGRAWBBZZMUIBB-NKWVEPMBSA-N -1 0 189.211 -0.847 20 0 ABADRM CN(CCCO)C(=O)CC(=O)[O-] 300757870 963029549 /nfs/dbraw/zinc/02/95/49/963029549.db2.gz KXHQRZJYTBYLRK-UHFFFAOYSA-N -1 0 175.184 -0.698 20 0 ABADRM O=C([O-])c1ncn(Cc2cn[nH]c2)n1 306250128 963190340 /nfs/dbraw/zinc/19/03/40/963190340.db2.gz OWTZTKQEIKDTCD-UHFFFAOYSA-N -1 0 193.166 -0.252 20 0 ABADRM O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CCCOC1 306257656 963192310 /nfs/dbraw/zinc/19/23/10/963192310.db2.gz QJDNTUSTZJTAOM-NKWVEPMBSA-N -1 0 199.206 -0.087 20 0 ABADRM Cc1cn(CCO)nc1C(=O)[O-] 306339818 963192989 /nfs/dbraw/zinc/19/29/89/963192989.db2.gz ZYNUMSOGEHSBLY-UHFFFAOYSA-N -1 0 170.168 -0.118 20 0 ABADRM NC(=O)[C@H]1C[C@@H](C(=O)[O-])C1 306313838 963193458 /nfs/dbraw/zinc/19/34/58/963193458.db2.gz XWHTVOSVXCGNSB-ZXZARUISSA-N -1 0 143.142 -0.418 20 0 ABADRM O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC2)O1 306344790 963193511 /nfs/dbraw/zinc/19/35/11/963193511.db2.gz OOIPUWCINGVPCW-RQJHMYQMSA-N -1 0 199.206 -0.149 20 0 ABADRM CNC(=O)Cn1cc(C)c(C(=O)[O-])n1 306371832 963196057 /nfs/dbraw/zinc/19/60/57/963196057.db2.gz NBKJRKSTLNSHGU-UHFFFAOYSA-N -1 0 197.194 -0.364 20 0 ABADRM Cc1cn(CC(N)=O)nc1C(=O)[O-] 306448492 963197945 /nfs/dbraw/zinc/19/79/45/963197945.db2.gz WUFWPUNDGFTZTI-UHFFFAOYSA-N -1 0 183.167 -0.625 20 0 ABADRM CONC(=O)[C@H]1CC[C@H]1C(=O)[O-] 306593215 963199952 /nfs/dbraw/zinc/19/99/52/963199952.db2.gz AFSZQLVKPUULMZ-CRCLSJGQSA-N -1 0 173.168 -0.225 20 0 ABADRM CONC(=O)[C@@H]1CC[C@@H]1C(=O)[O-] 306593217 963200434 /nfs/dbraw/zinc/20/04/34/963200434.db2.gz AFSZQLVKPUULMZ-UHNVWZDZSA-N -1 0 173.168 -0.225 20 0 ABADRM O=C(NC1COC1)[C@H]1CC[C@H]1C(=O)[O-] 306661061 963200448 /nfs/dbraw/zinc/20/04/48/963200448.db2.gz RFMQQMVMIQFNLN-NKWVEPMBSA-N -1 0 199.206 -0.388 20 0 ABADRM O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCOC1 306758934 963201397 /nfs/dbraw/zinc/20/13/97/963201397.db2.gz UUXQOJPYEVSDIN-NKWVEPMBSA-N -1 0 199.206 -0.087 20 0 ABADRM O=C(C1CC1)N1CC[C@](O)(C(=O)[O-])C1 306746791 963201644 /nfs/dbraw/zinc/20/16/44/963201644.db2.gz KHAXKAAATITWPU-SECBINFHSA-N -1 0 199.206 -0.556 20 0 ABADRM O=C(C1CC1)N1CC[C@@](O)(C(=O)[O-])C1 306746792 963202411 /nfs/dbraw/zinc/20/24/11/963202411.db2.gz KHAXKAAATITWPU-VIFPVBQESA-N -1 0 199.206 -0.556 20 0 ABADRM O=C([O-])[C@H]1CCN1C(=O)c1cn[nH]c1 306830327 963203250 /nfs/dbraw/zinc/20/32/50/963203250.db2.gz LBQPDUYNRXURIF-ZCFIWIBFSA-N -1 0 195.178 -0.291 20 0 ABADRM O=C([O-])[C@@H]1CCN1C(=O)c1cn[nH]c1 306830326 963203834 /nfs/dbraw/zinc/20/38/34/963203834.db2.gz LBQPDUYNRXURIF-LURJTMIESA-N -1 0 195.178 -0.291 20 0 ABADRM O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CCOC1 306999718 963207794 /nfs/dbraw/zinc/20/77/94/963207794.db2.gz BLPXQEOIDSFSPU-NTSWFWBYSA-N -1 0 185.179 -0.477 20 0 ABADRM C[C@@H](CO)Nc1ccnc(C(=O)[O-])n1 307050650 963210058 /nfs/dbraw/zinc/21/00/58/963210058.db2.gz RNFQGUPVLOQSSM-YFKPBYRVSA-N -1 0 197.194 -0.033 20 0 ABADRM C[C@H](CO)Nc1ccnc(C(=O)[O-])n1 307050649 963210098 /nfs/dbraw/zinc/21/00/98/963210098.db2.gz RNFQGUPVLOQSSM-RXMQYKEDSA-N -1 0 197.194 -0.033 20 0 ABADRM O=C([O-])[C@H]1CCN1C(=O)c1c[nH]cn1 307184034 963211372 /nfs/dbraw/zinc/21/13/72/963211372.db2.gz ZLOREDOUXHOVCU-ZCFIWIBFSA-N -1 0 195.178 -0.291 20 0 ABADRM O=C([O-])[C@@H]1CCN1C(=O)c1c[nH]cn1 307184033 963212153 /nfs/dbraw/zinc/21/21/53/963212153.db2.gz ZLOREDOUXHOVCU-LURJTMIESA-N -1 0 195.178 -0.291 20 0 ABADRM CCNC(=O)N1CC[C@@H]1C(=O)[O-] 307223023 963212645 /nfs/dbraw/zinc/21/26/45/963212645.db2.gz JUXQAQIHOIUJQQ-RXMQYKEDSA-N -1 0 172.184 -0.125 20 0 ABADRM CCNC(=O)N1CC[C@H]1C(=O)[O-] 307223024 963213436 /nfs/dbraw/zinc/21/34/36/963213436.db2.gz JUXQAQIHOIUJQQ-YFKPBYRVSA-N -1 0 172.184 -0.125 20 0 ABADRM CCONC(=O)CC(=O)[O-] 307247778 963213654 /nfs/dbraw/zinc/21/36/54/963213654.db2.gz DVPHKRFEBSFMNO-UHFFFAOYSA-N -1 0 147.130 -0.471 20 0 ABADRM O=C([O-])[C@@H]1CCN1C(=O)c1nc[nH]n1 307340406 963215508 /nfs/dbraw/zinc/21/55/08/963215508.db2.gz STTPKKUVSRDTOR-BYPYZUCNSA-N -1 0 196.166 -0.896 20 0 ABADRM O=C([O-])[C@H]1CCN1C(=O)c1nc[nH]n1 307340407 963215878 /nfs/dbraw/zinc/21/58/78/963215878.db2.gz STTPKKUVSRDTOR-SCSAIBSYSA-N -1 0 196.166 -0.896 20 0 ABADRM O=C([O-])[C@@H]1CCN1C(=O)c1cc[nH]n1 307459565 963216640 /nfs/dbraw/zinc/21/66/40/963216640.db2.gz CICQFANFQRNYII-LURJTMIESA-N -1 0 195.178 -0.291 20 0 ABADRM O=C([O-])[C@H]1CCN1C(=O)c1cc[nH]n1 307459570 963216917 /nfs/dbraw/zinc/21/69/17/963216917.db2.gz CICQFANFQRNYII-ZCFIWIBFSA-N -1 0 195.178 -0.291 20 0 ABADRM CC1(O)CN(C(=O)CC(=O)[O-])C1 307515108 963218122 /nfs/dbraw/zinc/21/81/22/963218122.db2.gz RXBLRDMJRWCUGP-UHFFFAOYSA-N -1 0 173.168 -0.946 20 0 ABADRM O=C([O-])CC(=O)NCCF 307516299 963218271 /nfs/dbraw/zinc/21/82/71/963218271.db2.gz VIDWTMBHRMDPAR-UHFFFAOYSA-N -1 0 149.121 -0.453 20 0 ABADRM O=C([O-])c1nccc(NCCO)n1 307539795 963218717 /nfs/dbraw/zinc/21/87/17/963218717.db2.gz VDWWSJUPULMNIZ-UHFFFAOYSA-N -1 0 183.167 -0.421 20 0 ABADRM Nc1cccc(C(=O)NCC(=O)[O-])n1 307587423 963219797 /nfs/dbraw/zinc/21/97/97/963219797.db2.gz TXRKLKSTKOHGKO-UHFFFAOYSA-N -1 0 195.178 -0.522 20 0 ABADRM CC1(O)CN(C(=O)C2(C(=O)[O-])CC2)C1 307598045 963219924 /nfs/dbraw/zinc/21/99/24/963219924.db2.gz OJGWZJQREGLWAG-UHFFFAOYSA-N -1 0 199.206 -0.556 20 0 ABADRM O=C([O-])C1(C(=O)N2CC(O)C2)CC1 307605953 963220222 /nfs/dbraw/zinc/22/02/22/963220222.db2.gz ZQDBUXZBDRIIRB-UHFFFAOYSA-N -1 0 185.179 -0.946 20 0 ABADRM O=C([O-])CCN1CCn2ncnc2C1 307684229 963222712 /nfs/dbraw/zinc/22/27/12/963222712.db2.gz VNLYSAUVRGBPBO-UHFFFAOYSA-N -1 0 196.210 -0.432 20 0 ABADRM C/C=C\C(=O)N[C@](C)(CO)C(=O)[O-] 313503055 963650076 /nfs/dbraw/zinc/65/00/76/963650076.db2.gz BQYBTYGBPPNLPF-TUUFMJSCSA-N -1 0 187.195 -0.486 20 0 ABADRM C/C=C/C(=O)N[C@](C)(CO)C(=O)[O-] 313503053 963650221 /nfs/dbraw/zinc/65/02/21/963650221.db2.gz BQYBTYGBPPNLPF-MPJRPATESA-N -1 0 187.195 -0.486 20 0 ABADRM C/C=C\C(=O)N[C@@](C)(CO)C(=O)[O-] 313503056 963650295 /nfs/dbraw/zinc/65/02/95/963650295.db2.gz BQYBTYGBPPNLPF-VEMNSZJBSA-N -1 0 187.195 -0.486 20 0 ABADRM C/C=C/C(=O)N[C@@](C)(CO)C(=O)[O-] 313503054 963650399 /nfs/dbraw/zinc/65/03/99/963650399.db2.gz BQYBTYGBPPNLPF-RTMURIBGSA-N -1 0 187.195 -0.486 20 0 ABADRM CCC(=O)N[C@@](C)(CO)C(=O)[O-] 313516353 963655132 /nfs/dbraw/zinc/65/51/32/963655132.db2.gz FXSAWARUYYHUJH-ZETCQYMHSA-N -1 0 175.184 -0.652 20 0 ABADRM C[C@@](CO)(NC(=O)C(F)F)C(=O)[O-] 313516341 963655412 /nfs/dbraw/zinc/65/54/12/963655412.db2.gz FTJTYKWJSSJNSU-LURJTMIESA-N -1 0 197.137 -0.797 20 0 ABADRM C[C@](CO)(NC(=O)C(F)F)C(=O)[O-] 313516342 963655544 /nfs/dbraw/zinc/65/55/44/963655544.db2.gz FTJTYKWJSSJNSU-ZCFIWIBFSA-N -1 0 197.137 -0.797 20 0 ABADRM CCC(=O)N[C@](C)(CO)C(=O)[O-] 313516351 963655594 /nfs/dbraw/zinc/65/55/94/963655594.db2.gz FXSAWARUYYHUJH-SSDOTTSWSA-N -1 0 175.184 -0.652 20 0 ABADRM C[C@@H](C(=O)Nc1nn[n-]n1)N(C)C 307046757 1423230679 /nfs/dbraw/zinc/23/06/79/1423230679.db2.gz YQYSJYJPAZYLBO-BYPYZUCNSA-N -1 0 184.203 -0.912 20 0 ABADRM CC(C)(F)C(=O)NCc1nn[n-]n1 306247260 1423232576 /nfs/dbraw/zinc/23/25/76/1423232576.db2.gz CFMJIBCYMVXYBX-UHFFFAOYSA-N -1 0 187.178 -0.436 20 0 ABADRM CC[C@H](OC)C(=O)Nc1nn[n-]n1 307621428 1423234962 /nfs/dbraw/zinc/23/49/62/1423234962.db2.gz OXRYLIIWXUNYRA-BYPYZUCNSA-N -1 0 185.187 -0.437 20 0 ABADRM O=C(Nc1nnn[n-]1)c1cnsn1 306271822 1423239468 /nfs/dbraw/zinc/23/94/68/1423239468.db2.gz WHAXCLGWOBXSPE-UHFFFAOYSA-N -1 0 197.183 -0.697 20 0 ABADRM O=C(Nc1nnn[n-]1)c1cncs1 307614452 1423271795 /nfs/dbraw/zinc/27/17/95/1423271795.db2.gz OMQANRJKSKATBM-UHFFFAOYSA-N -1 0 196.195 -0.092 20 0 ABADRM C=CCNC(=O)CCCc1nn[n-]n1 95111386 1423283104 /nfs/dbraw/zinc/28/31/04/1423283104.db2.gz NUJWVGHAVBGMKX-UHFFFAOYSA-N -1 0 195.226 -0.175 20 0 ABADRM CS[C@H](C)C(=O)Nc1nn[n-]n1 306927206 1423303651 /nfs/dbraw/zinc/30/36/51/1423303651.db2.gz SMXPYZKMLVXJRM-GSVOUGTGSA-N -1 0 187.228 -0.110 20 0 ABADRM O=C(Nc1nn[n-]n1)C1CCC1 75288517 1423308784 /nfs/dbraw/zinc/30/87/84/1423308784.db2.gz PQFWKVHLISECHK-UHFFFAOYSA-N -1 0 167.172 -0.062 20 0 ABADRM CC=C(C)C(=O)NCc1nn[n-]n1 308305800 1423315642 /nfs/dbraw/zinc/31/56/42/1423315642.db2.gz OIOGKVQBYYMFRB-HWKANZROSA-N -1 0 181.199 -0.218 20 0 ABADRM CC=CC=CC(=O)NCc1nn[n-]n1 218506131 1423317829 /nfs/dbraw/zinc/31/78/29/1423317829.db2.gz MLKURJYYJIAXNX-IAROGAJJSA-N -1 0 193.210 -0.052 20 0 ABADRM C[C@H]1C[C@@H]1C(=O)Nc1nn[n-]n1 306383251 1423318830 /nfs/dbraw/zinc/31/88/30/1423318830.db2.gz BVCUQDXBHKYWOJ-IMJSIDKUSA-N -1 0 167.172 -0.206 20 0 ABADRM Nc1n[nH]c(SCc2nn[n-]n2)n1 95121964 1423334306 /nfs/dbraw/zinc/33/43/06/1423334306.db2.gz ABXLLKFTKNTLRN-UHFFFAOYSA-N -1 0 198.215 -0.808 20 0 ABADRM CC=C(C)C(=O)NCc1nn[n-]n1 306361147 1423343729 /nfs/dbraw/zinc/34/37/29/1423343729.db2.gz OIOGKVQBYYMFRB-HYXAFXHYSA-N -1 0 181.199 -0.218 20 0 ABADRM Cn1cnnc1SCc1nnn[n-]1 95216697 1423346240 /nfs/dbraw/zinc/34/62/40/1423346240.db2.gz SXUIRYDOBLXXFH-UHFFFAOYSA-N -1 0 197.227 -0.380 20 0 ABADRM CO[C@H](C)COCc1nnn[n-]1 1223029764 764140169 /nfs/dbraw/zinc/14/01/69/764140169.db2.gz PMDFAWKQVSVNMR-RXMQYKEDSA-N -1 0 172.188 -0.249 20 0 ABADRM O=C(Nc1nnn[n-]1)c1csnn1 306644464 1423396002 /nfs/dbraw/zinc/39/60/02/1423396002.db2.gz ZQNNRRUMGAJTCN-UHFFFAOYSA-N -1 0 197.183 -0.697 20 0 ABADRM CC[C@](C)(O)C(=O)Nc1nn[n-]n1 1147758782 1423417006 /nfs/dbraw/zinc/41/70/06/1423417006.db2.gz UNZMUTYJQFSWLT-LURJTMIESA-N -1 0 185.187 -0.701 20 0 ABADRM CO[C@@H](C)CC(=O)Nc1nn[n-]n1 307356979 1423453018 /nfs/dbraw/zinc/45/30/18/1423453018.db2.gz VVYQDVBAKIVVND-BYPYZUCNSA-N -1 0 185.187 -0.437 20 0 ABADRM O=C(Nc1nnn[n-]1)c1cnco1 306196517 1423470671 /nfs/dbraw/zinc/47/06/71/1423470671.db2.gz VYFWTUSQLMZXFS-UHFFFAOYSA-N -1 0 180.127 -0.560 20 0 ABADRM CC(C)[C@@H](O)C(=O)Nc1nn[n-]n1 306334610 1423480432 /nfs/dbraw/zinc/48/04/32/1423480432.db2.gz RSHWJANTIQQUEB-SCSAIBSYSA-N -1 0 185.187 -0.845 20 0 ABADRM CO[C@@H](C)C(=O)Nc1nn[n-]n1 306163570 1423482692 /nfs/dbraw/zinc/48/26/92/1423482692.db2.gz HOJNQZCZVJASLW-VKHMYHEASA-N -1 0 171.160 -0.827 20 0 ABADRM O=C(NCc1nn[n-]n1)C1CC=CC1 82866107 1423489041 /nfs/dbraw/zinc/48/90/41/1423489041.db2.gz MCUGVVHKBHAODH-UHFFFAOYSA-N -1 0 193.210 -0.218 20 0 ABADRM CCO[C@H](C)C(=O)Nc1nn[n-]n1 307283971 1423495415 /nfs/dbraw/zinc/49/54/15/1423495415.db2.gz KMBZNIPTPYVSHN-SCSAIBSYSA-N -1 0 185.187 -0.437 20 0 ABADRM c1n[nH]nc1SCc1nn[n-]n1 306419192 1423525057 /nfs/dbraw/zinc/52/50/57/1423525057.db2.gz VCAFTXIJRBETNT-UHFFFAOYSA-N -1 0 183.200 -0.390 20 0 ABADRM OCCSCCc1nn[n-]n1 95122447 1423545440 /nfs/dbraw/zinc/54/54/40/1423545440.db2.gz SZNVAQTURDSSFY-UHFFFAOYSA-N -1 0 174.229 -0.532 20 0 ABADRM Cc1nc(SCc2nn[n-]n2)n[nH]1 95214798 1423548707 /nfs/dbraw/zinc/54/87/07/1423548707.db2.gz MVLMUYLKESLILD-UHFFFAOYSA-N -1 0 197.227 -0.081 20 0 ABADRM C[C@H]1C[C@H]1C(=O)NCc1nn[n-]n1 44929457 1423571733 /nfs/dbraw/zinc/57/17/33/1423571733.db2.gz QRPYFYLHHVETCI-CRCLSJGQSA-N -1 0 181.199 -0.528 20 0 ABADRM CC(C)(O)CC(=O)Nc1nn[n-]n1 306764270 1423595152 /nfs/dbraw/zinc/59/51/52/1423595152.db2.gz VIOWTRRBNAUOOD-UHFFFAOYSA-N -1 0 185.187 -0.701 20 0 ABADRM O=C(Nc1nnn[n-]1)c1cocn1 306241218 1423596744 /nfs/dbraw/zinc/59/67/44/1423596744.db2.gz URECTCWQVKHHJV-UHFFFAOYSA-N -1 0 180.127 -0.560 20 0 ABADRM CC=CC(=O)NCc1nn[n-]n1 218505905 1423628932 /nfs/dbraw/zinc/62/89/32/1423628932.db2.gz LINHLAASOPCXCW-IHWYPQMZSA-N -1 0 167.172 -0.608 20 0 ABADRM CC(C)(F)C(=O)Nc1nn[n-]n1 307449831 1423630725 /nfs/dbraw/zinc/63/07/25/1423630725.db2.gz RFDXAZYYPBTJOV-UHFFFAOYSA-N -1 0 173.151 -0.114 20 0 ABADRM O=C(Nc1nn[n-]n1)[C@@H]1CCSC1 306634701 1423631479 /nfs/dbraw/zinc/63/14/79/1423631479.db2.gz WTSWACMKEVDMJH-SCSAIBSYSA-N -1 0 199.239 -0.109 20 0 ABADRM C[C@H](CO)SCc1nn[n-]n1 307721804 1423637007 /nfs/dbraw/zinc/63/70/07/1423637007.db2.gz XCXMWOZRHDSVJE-SCSAIBSYSA-N -1 0 174.229 -0.186 20 0 ABADRM O=C(NCc1nnn[n-]1)C(F)F 236137258 1423644058 /nfs/dbraw/zinc/64/40/58/1423644058.db2.gz NXOXBJDYTIERCU-UHFFFAOYSA-N -1 0 177.114 -0.919 20 0 ABADRM CC1(C(=O)Nc2nn[n-]n2)COC1 307357812 1423661036 /nfs/dbraw/zinc/66/10/36/1423661036.db2.gz XHZLFYBRLWFGBJ-UHFFFAOYSA-N -1 0 183.171 -0.825 20 0 ABADRM CC(=O)N1CCOC[C@H]1c1nn[n-]n1 95131112 1423681724 /nfs/dbraw/zinc/68/17/24/1423681724.db2.gz VEPWCEGCXFZERU-LURJTMIESA-N -1 0 197.198 -0.881 20 0 ABADRM CC(C)OCC(=O)Nc1nn[n-]n1 307508886 1423690632 /nfs/dbraw/zinc/69/06/32/1423690632.db2.gz JQHPIJDYERTPMQ-UHFFFAOYSA-N -1 0 185.187 -0.437 20 0 ABADRM Cc1cc(NCc2nn[n-]n2)ncn1 44931548 1423707154 /nfs/dbraw/zinc/70/71/54/1423707154.db2.gz GDFXJOIQIJJSAS-UHFFFAOYSA-N -1 0 191.198 -0.090 20 0 ABADRM CO[C@H](C)C(=O)Nc1nn[n-]n1 306163567 1423711169 /nfs/dbraw/zinc/71/11/69/1423711169.db2.gz HOJNQZCZVJASLW-GSVOUGTGSA-N -1 0 171.160 -0.827 20 0 ABADRM O=C1CC(C(=O)Nc2nn[n-]n2)C1 306440428 1423723046 /nfs/dbraw/zinc/72/30/46/1423723046.db2.gz QBKYOUQBQFFENS-UHFFFAOYSA-N -1 0 181.155 -0.883 20 0 ABADRM CC(C)=CC(=O)NCc1nn[n-]n1 44929408 1423727084 /nfs/dbraw/zinc/72/70/84/1423727084.db2.gz IGZFOEGQQHWHSD-UHFFFAOYSA-N -1 0 181.199 -0.218 20 0 ABADRM CC(F)(F)C(=O)Nc1nn[n-]n1 306458224 1423727999 /nfs/dbraw/zinc/72/79/99/1423727999.db2.gz YELWSYMILGORNS-UHFFFAOYSA-N -1 0 177.114 -0.207 20 0 ABADRM Fc1cnc(NCc2nnn[n-]2)nc1 158630130 1423733435 /nfs/dbraw/zinc/73/34/35/1423733435.db2.gz SQHLIIWEICVZLB-UHFFFAOYSA-N -1 0 195.161 -0.259 20 0 ABADRM O=C(Nc1nn[n-]n1)C(F)F 306697928 1423752198 /nfs/dbraw/zinc/75/21/98/1423752198.db2.gz XBFHAGJBILHXAM-UHFFFAOYSA-N -1 0 163.087 -0.597 20 0 ABADRM CCO[C@@H](C)C(=O)Nc1nn[n-]n1 307283970 1423753100 /nfs/dbraw/zinc/75/31/00/1423753100.db2.gz KMBZNIPTPYVSHN-BYPYZUCNSA-N -1 0 185.187 -0.437 20 0 ABADRM O=C(Nc1nnn[n-]1)c1ccc[nH]1 90195556 1423753740 /nfs/dbraw/zinc/75/37/40/1423753740.db2.gz GMTYPMMHYHLHGR-UHFFFAOYSA-N -1 0 178.155 -0.220 20 0 ABADRM C[C@@H]1C[C@H]1C(=O)NCc1nn[n-]n1 44929456 1423764621 /nfs/dbraw/zinc/76/46/21/1423764621.db2.gz QRPYFYLHHVETCI-RFZPGFLSSA-N -1 0 181.199 -0.528 20 0 ABADRM O=C(Nc1nnn[n-]1)c1ccon1 306567552 1423770195 /nfs/dbraw/zinc/77/01/95/1423770195.db2.gz ICNJDNATHWBHLP-UHFFFAOYSA-N -1 0 180.127 -0.560 20 0 ABADRM Cn1nnnc1SCc1nnn[n-]1 95216112 1423780626 /nfs/dbraw/zinc/78/06/26/1423780626.db2.gz QSGVZNPTUKHFMY-UHFFFAOYSA-N -1 0 198.215 -0.985 20 0 ABADRM C[C@@H]1C[C@@H]1C(=O)Nc1nn[n-]n1 306383249 1423783948 /nfs/dbraw/zinc/78/39/48/1423783948.db2.gz BVCUQDXBHKYWOJ-DMTCNVIQSA-N -1 0 167.172 -0.206 20 0 ABADRM O=C(Nc1nnn[n-]1)C1=COCC1 306389153 1423803801 /nfs/dbraw/zinc/80/38/01/1423803801.db2.gz WMRMGLRPUCBXJW-UHFFFAOYSA-N -1 0 181.155 -0.558 20 0 ABADRM O=C(COC(F)F)Nc1nn[n-]n1 306346283 1423819042 /nfs/dbraw/zinc/81/90/42/1423819042.db2.gz QYWPTBHQHKPFHE-UHFFFAOYSA-N -1 0 193.113 -0.623 20 0 ABADRM CCOCCC(=O)NCc1nn[n-]n1 53733600 1423824038 /nfs/dbraw/zinc/82/40/38/1423824038.db2.gz GNLTVPWDMZZHQL-UHFFFAOYSA-N -1 0 199.214 -0.758 20 0 ABADRM CC(C)CC(=O)NCc1nn[n-]n1 44929435 1423841908 /nfs/dbraw/zinc/84/19/08/1423841908.db2.gz CSRIKWKGUWJOPP-UHFFFAOYSA-N -1 0 183.215 -0.138 20 0 ABADRM C[C@@H](C(=O)NCc1nn[n-]n1)C1CC1 148027265 1423847379 /nfs/dbraw/zinc/84/73/79/1423847379.db2.gz VYZITNQREMCFGK-RXMQYKEDSA-N -1 0 195.226 -0.138 20 0 ABADRM CC(=O)N(C)C[C@H](C)c1nn[n-]n1 95242928 1423855277 /nfs/dbraw/zinc/85/52/77/1423855277.db2.gz JBFIFAMOFLNFIH-YFKPBYRVSA-N -1 0 183.215 -0.219 20 0 ABADRM O=C(Nc1nn[n-]n1)[C@H]1CCOC1 306928530 1423862876 /nfs/dbraw/zinc/86/28/76/1423862876.db2.gz YNEILQKTTNCXFB-BYPYZUCNSA-N -1 0 183.171 -0.825 20 0 ABADRM O=C(CC1CC1)Nc1nn[n-]n1 306448319 1423863496 /nfs/dbraw/zinc/86/34/96/1423863496.db2.gz VPSJTNRJYQKPNX-UHFFFAOYSA-N -1 0 167.172 -0.062 20 0 ABADRM CCOCCC(=O)Nc1nn[n-]n1 308288205 1423863996 /nfs/dbraw/zinc/86/39/96/1423863996.db2.gz BUVQRVBAHUHVNQ-UHFFFAOYSA-N -1 0 185.187 -0.435 20 0 ABADRM O=C(Nc1nnn[n-]1)c1cc[nH]c1 307212101 1423872416 /nfs/dbraw/zinc/87/24/16/1423872416.db2.gz UVZMZFVLFVFALK-UHFFFAOYSA-N -1 0 178.155 -0.220 20 0 ABADRM O=C(NCc1nn[n-]n1)C1CC1 44929431 1423876770 /nfs/dbraw/zinc/87/67/70/1423876770.db2.gz JTZDVBLZFRXJQF-UHFFFAOYSA-N -1 0 167.172 -0.774 20 0 ABADRM CC=CC(=O)NCc1nn[n-]n1 44927197 1423887244 /nfs/dbraw/zinc/88/72/44/1423887244.db2.gz LINHLAASOPCXCW-NSCUHMNNSA-N -1 0 167.172 -0.608 20 0 ABADRM COCCCC(=O)NCc1nn[n-]n1 82687070 1423918951 /nfs/dbraw/zinc/91/89/51/1423918951.db2.gz WZJVMRRRQAIOJV-UHFFFAOYSA-N -1 0 199.214 -0.758 20 0 ABADRM O=C(NCc1nnn[n-]1)c1ccc[nH]1 44929396 1423921588 /nfs/dbraw/zinc/92/15/88/1423921588.db2.gz YSNMJIPZLOEFPJ-UHFFFAOYSA-N -1 0 192.182 -0.542 20 0 ABADRM CC(C)(C)C(=O)NCc1nn[n-]n1 44927075 1423943936 /nfs/dbraw/zinc/94/39/36/1423943936.db2.gz JQXLECUKMZJCHX-UHFFFAOYSA-N -1 0 183.215 -0.138 20 0 ABADRM C[C@@H]1C[C@@H]1C(=O)NCc1nn[n-]n1 44929454 1423955465 /nfs/dbraw/zinc/95/54/65/1423955465.db2.gz QRPYFYLHHVETCI-UHNVWZDZSA-N -1 0 181.199 -0.528 20 0 ABADRM CC(C)OCC(=O)NCc1nn[n-]n1 162397389 1423968164 /nfs/dbraw/zinc/96/81/64/1423968164.db2.gz PQSMZQIGAAKSOV-UHFFFAOYSA-N -1 0 199.214 -0.759 20 0 ABADRM CC(F)(F)C(=O)NCc1nnn[n-]1 307696364 1423978118 /nfs/dbraw/zinc/97/81/18/1423978118.db2.gz KFPBXEMXCRLVBU-UHFFFAOYSA-N -1 0 191.141 -0.529 20 0 ABADRM C[C@@H]1C[C@@H](C(=O)Nc2nn[n-]n2)CO1 682223581 1423979257 /nfs/dbraw/zinc/97/92/57/1423979257.db2.gz GUFWCEHLNYZACY-RFZPGFLSSA-N -1 0 197.198 -0.437 20 0 ABADRM O=C(Nc1nn[n-]n1)[C@H]1CCSC1 306634700 1424012912 /nfs/dbraw/zinc/01/29/12/1424012912.db2.gz WTSWACMKEVDMJH-BYPYZUCNSA-N -1 0 199.239 -0.109 20 0 ABADRM CC=CC=CC(=O)NCc1nn[n-]n1 44927215 1424023528 /nfs/dbraw/zinc/02/35/28/1424023528.db2.gz MLKURJYYJIAXNX-MQQKCMAXSA-N -1 0 193.210 -0.052 20 0 ABADRM Cc1noc(OCc2nn[n-]n2)n1 306246893 1424052018 /nfs/dbraw/zinc/05/20/18/1424052018.db2.gz OMOGLXMKEUBESR-UHFFFAOYSA-N -1 0 182.143 -0.530 20 0 ABADRM CC1(C(=O)Nc2nn[n-]n2)CC1 307206089 1424054830 /nfs/dbraw/zinc/05/48/30/1424054830.db2.gz KMPXHKXDOLCXDX-UHFFFAOYSA-N -1 0 167.172 -0.062 20 0 ABADRM CC[C@H](CO)C(=O)Nc1nn[n-]n1 307224412 1424064937 /nfs/dbraw/zinc/06/49/37/1424064937.db2.gz SOTOPGSYPGHBFO-SCSAIBSYSA-N -1 0 185.187 -0.843 20 0 ABADRM O=C(CC1CC1)NCc1nn[n-]n1 49933119 1424068398 /nfs/dbraw/zinc/06/83/98/1424068398.db2.gz LRRWNJLSTHYTAU-UHFFFAOYSA-N -1 0 181.199 -0.384 20 0 ABADRM C1CO[C@@H](COCc2nn[n-]n2)C1 95122397 1424096243 /nfs/dbraw/zinc/09/62/43/1424096243.db2.gz WIRLHBJZWRHUSS-ZCFIWIBFSA-N -1 0 184.199 -0.105 20 0 ABADRM C[C@H]1C[C@H]1C(=O)Nc1nn[n-]n1 306383252 1424139497 /nfs/dbraw/zinc/13/94/97/1424139497.db2.gz BVCUQDXBHKYWOJ-IUYQGCFVSA-N -1 0 167.172 -0.206 20 0 ABADRM CS[C@@H](C)C(=O)Nc1nn[n-]n1 306927207 1424144243 /nfs/dbraw/zinc/14/42/43/1424144243.db2.gz SMXPYZKMLVXJRM-VKHMYHEASA-N -1 0 187.228 -0.110 20 0 ABADRM CO[C@H](C)CC(=O)Nc1nn[n-]n1 307356980 1424151654 /nfs/dbraw/zinc/15/16/54/1424151654.db2.gz VVYQDVBAKIVVND-SCSAIBSYSA-N -1 0 185.187 -0.437 20 0 ABADRM O=C(Nc1nnn[n-]1)c1ccncc1 3164719 1424163385 /nfs/dbraw/zinc/16/33/85/1424163385.db2.gz YSTCJZKGAAAXDN-UHFFFAOYSA-N -1 0 190.166 -0.153 20 0 ABADRM O=C(Nc1nnn[n-]1)c1nccs1 80481202 1424172930 /nfs/dbraw/zinc/17/29/30/1424172930.db2.gz PRROKTLZYHPQPT-UHFFFAOYSA-N -1 0 196.195 -0.092 20 0 ABADRM Cc1nccc(NCc2nn[n-]n2)n1 54936393 1424208518 /nfs/dbraw/zinc/20/85/18/1424208518.db2.gz NAZADJBTJRPQEX-UHFFFAOYSA-N -1 0 191.198 -0.090 20 0 ABADRM O=C(Nc1nnn[n-]1)c1cnns1 306434347 1424209142 /nfs/dbraw/zinc/20/91/42/1424209142.db2.gz ZTKXPDHBYOSWKA-UHFFFAOYSA-N -1 0 197.183 -0.697 20 0 ABADRM CCCOCC(=O)NCc1nn[n-]n1 225767666 1424220527 /nfs/dbraw/zinc/22/05/27/1424220527.db2.gz USMYZZLZNOBDRU-UHFFFAOYSA-N -1 0 199.214 -0.758 20 0 ABADRM C1CO[C@H](COCc2nn[n-]n2)C1 95122400 1424222158 /nfs/dbraw/zinc/22/21/58/1424222158.db2.gz WIRLHBJZWRHUSS-LURJTMIESA-N -1 0 184.199 -0.105 20 0 ABADRM O=C(Nc1nn[n-]n1)[C@@H]1CCOC1 306928531 1424223930 /nfs/dbraw/zinc/22/39/30/1424223930.db2.gz YNEILQKTTNCXFB-SCSAIBSYSA-N -1 0 183.171 -0.825 20 0 ABADRM CC[C@@H](C)C(=O)NCc1nn[n-]n1 44929479 1424224686 /nfs/dbraw/zinc/22/46/86/1424224686.db2.gz GUBJEARFPSTQCJ-RXMQYKEDSA-N -1 0 183.215 -0.138 20 0 ABADRM CC(C)C(=O)NCc1nn[n-]n1 44927061 1424233407 /nfs/dbraw/zinc/23/34/07/1424233407.db2.gz WKUANMRNGGXVMM-UHFFFAOYSA-N -1 0 169.188 -0.528 20 0 ABADRM O=C([O-])C1(n2cc(CO)nn2)CC1 1246062915 765165086 /nfs/dbraw/zinc/16/50/86/765165086.db2.gz LQTKQQIQEFAIHT-UHFFFAOYSA-N -1 0 183.167 -0.656 20 0 ABADRM C[C@@H](CO)SCc1nn[n-]n1 307721803 1424246964 /nfs/dbraw/zinc/24/69/64/1424246964.db2.gz XCXMWOZRHDSVJE-BYPYZUCNSA-N -1 0 174.229 -0.186 20 0 ABADRM Cc1ccc(NCc2nn[n-]n2)nn1 44931555 1424252669 /nfs/dbraw/zinc/25/26/69/1424252669.db2.gz OOADQLLVUOEIHU-UHFFFAOYSA-N -1 0 191.198 -0.090 20 0 ABADRM CC1(C(=O)NCc2nn[n-]n2)CC1 306648404 1424264578 /nfs/dbraw/zinc/26/45/78/1424264578.db2.gz CHFPAZTVUPUKCY-UHFFFAOYSA-N -1 0 181.199 -0.384 20 0 ABADRM O=c1sccn1Cc1nnn[n-]1 95185235 1424277325 /nfs/dbraw/zinc/27/73/25/1424277325.db2.gz RLSCGACIAAUHJW-UHFFFAOYSA-N -1 0 183.196 -0.529 20 0 ABADRM COC(=O)CSCc1nn[n-]n1 95190175 1424287764 /nfs/dbraw/zinc/28/77/64/1424287764.db2.gz DUYUNLSVVZYTGU-UHFFFAOYSA-N -1 0 188.212 -0.394 20 0 ABADRM CC[C@@H](CO)C(=O)Nc1nn[n-]n1 307224407 1424331561 /nfs/dbraw/zinc/33/15/61/1424331561.db2.gz SOTOPGSYPGHBFO-BYPYZUCNSA-N -1 0 185.187 -0.843 20 0 ABADRM CCC(=O)NCc1nn[n-]n1 44927069 1424337613 /nfs/dbraw/zinc/33/76/13/1424337613.db2.gz OVWCKAMSJKJCJT-UHFFFAOYSA-N -1 0 155.161 -0.774 20 0 ABADRM CCOCC(=O)Nc1nn[n-]n1 306478415 1424346890 /nfs/dbraw/zinc/34/68/90/1424346890.db2.gz BMEWSPRGUKKDAX-UHFFFAOYSA-N -1 0 171.160 -0.825 20 0 ABADRM C[C@@H](C(=O)N(C)c1nn[n-]n1)N(C)C 912616593 1424378860 /nfs/dbraw/zinc/37/88/60/1424378860.db2.gz KSLZUOFPQAYYGS-YFKPBYRVSA-N -1 0 198.230 -0.887 20 0 ABADRM C[C@H](C(=O)NCc1nn[n-]n1)C1CC1 148027070 1424385851 /nfs/dbraw/zinc/38/58/51/1424385851.db2.gz VYZITNQREMCFGK-YFKPBYRVSA-N -1 0 195.226 -0.138 20 0 ABADRM c1nc(SCc2nn[n-]n2)n[nH]1 95252369 1424390438 /nfs/dbraw/zinc/39/04/38/1424390438.db2.gz TXQUFDGSKMYVMM-UHFFFAOYSA-N -1 0 183.200 -0.390 20 0 ABADRM O=C(Nc1nn[n-]n1)C1(O)CCC1 307546039 1424414047 /nfs/dbraw/zinc/41/40/47/1424414047.db2.gz YUODOLQFQGJPPQ-UHFFFAOYSA-N -1 0 183.171 -0.947 20 0 ABADRM CC(=O)N(C)C[C@@H](C)c1nn[n-]n1 95242929 1424436450 /nfs/dbraw/zinc/43/64/50/1424436450.db2.gz JBFIFAMOFLNFIH-RXMQYKEDSA-N -1 0 183.215 -0.219 20 0 ABADRM C[C@H]1C[C@@H]1C(=O)NCc1nn[n-]n1 44929455 1424430247 /nfs/dbraw/zinc/43/02/47/1424430247.db2.gz QRPYFYLHHVETCI-WHFBIAKZSA-N -1 0 181.199 -0.528 20 0 ABADRM O=C(Nc1nnn[n-]1)c1cc[nH]n1 306646181 1424453226 /nfs/dbraw/zinc/45/32/26/1424453226.db2.gz BIZFPTAZBSQFLH-UHFFFAOYSA-N -1 0 179.143 -0.825 20 0 ABADRM O=C(NCc1nn[n-]n1)C1CCC1 44929444 1424456651 /nfs/dbraw/zinc/45/66/51/1424456651.db2.gz AHKUBSCNSXDQAM-UHFFFAOYSA-N -1 0 181.199 -0.384 20 0 ABADRM CC(=O)N1CCC(c2nn[n-]n2)CC1 95132477 1424469315 /nfs/dbraw/zinc/46/93/15/1424469315.db2.gz OZUNEUWWLWXNFV-UHFFFAOYSA-N -1 0 195.226 -0.074 20 0 ABADRM CC(=O)CCC(=O)Nc1nn[n-]n1 307303289 1424472846 /nfs/dbraw/zinc/47/28/46/1424472846.db2.gz VVSJPLNTNQOGKL-UHFFFAOYSA-N -1 0 183.171 -0.493 20 0 ABADRM CC(=O)N1CCOC[C@@H]1c1nn[n-]n1 95131109 1424473779 /nfs/dbraw/zinc/47/37/79/1424473779.db2.gz VEPWCEGCXFZERU-ZCFIWIBFSA-N -1 0 197.198 -0.881 20 0 ABADRM CC[C@H](C)C(=O)NCc1nn[n-]n1 44929480 1424510026 /nfs/dbraw/zinc/51/00/26/1424510026.db2.gz GUBJEARFPSTQCJ-YFKPBYRVSA-N -1 0 183.215 -0.138 20 0 ABADRM Cn1ncnc1SCc1nnn[n-]1 306203011 1424541684 /nfs/dbraw/zinc/54/16/84/1424541684.db2.gz RCBPLHZETLPWTJ-UHFFFAOYSA-N -1 0 197.227 -0.380 20 0 ABADRM O=C(NCc1nn[n-]n1)c1ccoc1 44929472 1424581604 /nfs/dbraw/zinc/58/16/04/1424581604.db2.gz OJPCKQQVPXVMPC-UHFFFAOYSA-N -1 0 193.166 -0.277 20 0 ABADRM CCCC(=O)NCc1nn[n-]n1 44927073 1424587991 /nfs/dbraw/zinc/58/79/91/1424587991.db2.gz SDASZGAPFWPOLC-UHFFFAOYSA-N -1 0 169.188 -0.384 20 0 ABADRM CC(C)[C@H](O)C(=O)Nc1nn[n-]n1 307149704 1424616645 /nfs/dbraw/zinc/61/66/45/1424616645.db2.gz RSHWJANTIQQUEB-BYPYZUCNSA-N -1 0 185.187 -0.845 20 0 ABADRM CC1(C)C[C@@H]1C(=O)NCc1nn[n-]n1 228664604 1424640369 /nfs/dbraw/zinc/64/03/69/1424640369.db2.gz GXLMBAGULYXPGI-RXMQYKEDSA-N -1 0 195.226 -0.138 20 0 ABADRM O=C(Nc1nnn[n-]1)c1cnccn1 1914419 1424643563 /nfs/dbraw/zinc/64/35/63/1424643563.db2.gz RSRQVRWDPAABDA-UHFFFAOYSA-N -1 0 191.154 -0.758 20 0 ABADRM C[C@@H]1C[C@H]1C(=O)Nc1nn[n-]n1 306383254 1424680925 /nfs/dbraw/zinc/68/09/25/1424680925.db2.gz BVCUQDXBHKYWOJ-QWWZWVQMSA-N -1 0 167.172 -0.206 20 0 ABADRM O=C1CC[C@H](C(=O)Nc2nn[n-]n2)C1 1118213146 1424681371 /nfs/dbraw/zinc/68/13/71/1424681371.db2.gz DOKYZQWURHAOKD-BYPYZUCNSA-N -1 0 195.182 -0.493 20 0 ABADRM O=[N+]([O-])c1cnn(Cc2nnn[n-]2)c1 95217508 1424681540 /nfs/dbraw/zinc/68/15/40/1424681540.db2.gz DYMJSDVRVDAXDE-UHFFFAOYSA-N -1 0 195.142 -0.647 20 0 ABADRM CC[C@@](C)(OC)C(=O)Nc1nn[n-]n1 684743579 1424691158 /nfs/dbraw/zinc/69/11/58/1424691158.db2.gz WFFOOWFAKRTQRP-SSDOTTSWSA-N -1 0 199.214 -0.047 20 0 ABADRM O=C(Nc1nn[n-]n1)C1CC1 6613398 1424693855 /nfs/dbraw/zinc/69/38/55/1424693855.db2.gz JYQPGRGTHMHUGN-UHFFFAOYSA-N -1 0 153.145 -0.452 20 0 ABADRM O=C(NCc1nn[n-]n1)c1ccco1 44929426 1424700284 /nfs/dbraw/zinc/70/02/84/1424700284.db2.gz KAYPIOFGBKASOF-UHFFFAOYSA-N -1 0 193.166 -0.277 20 0 ABADRM CNC(=O)CSCc1nn[n-]n1 95296276 1424702483 /nfs/dbraw/zinc/70/24/83/1424702483.db2.gz IDZYZQBGQGBBJX-UHFFFAOYSA-N -1 0 187.228 -0.821 20 0 ABADRM COCCCC(=O)Nc1nn[n-]n1 308158217 1424725461 /nfs/dbraw/zinc/72/54/61/1424725461.db2.gz CBMZOXLVZRXFBJ-UHFFFAOYSA-N -1 0 185.187 -0.435 20 0 ABADRM NC(=O)c1cccc(-c2nn[n-]n2)c1 6550248 1424754811 /nfs/dbraw/zinc/75/48/11/1424754811.db2.gz ALCRPKOBTRZMPN-UHFFFAOYSA-N -1 0 189.178 -0.034 20 0 ABADRM OCCCSCCc1nn[n-]n1 95118539 1424792696 /nfs/dbraw/zinc/79/26/96/1424792696.db2.gz CSBWFJLOIRRUTC-UHFFFAOYSA-N -1 0 188.256 -0.142 20 0 ABADRM COCCC(=O)Nc1nn[n-]n1 307359809 1424801418 /nfs/dbraw/zinc/80/14/18/1424801418.db2.gz DNHBSWSFYXUYNX-UHFFFAOYSA-N -1 0 171.160 -0.825 20 0 ABADRM CC[C@@H](OC)C(=O)Nc1nn[n-]n1 307621430 1424811171 /nfs/dbraw/zinc/81/11/71/1424811171.db2.gz OXRYLIIWXUNYRA-SCSAIBSYSA-N -1 0 185.187 -0.437 20 0 ABADRM CC(C)C(=O)Nc1nn[n-]n1 6615844 1424829808 /nfs/dbraw/zinc/82/98/08/1424829808.db2.gz SWJXAHIDMXWDRI-UHFFFAOYSA-N -1 0 155.161 -0.206 20 0 ABADRM CCCOCC(=O)Nc1nn[n-]n1 308369409 1424831701 /nfs/dbraw/zinc/83/17/01/1424831701.db2.gz PRDAKHGNPVUANR-UHFFFAOYSA-N -1 0 185.187 -0.435 20 0 ABADRM O=C(NCc1nnn[n-]1)c1ccon1 44929568 1424845665 /nfs/dbraw/zinc/84/56/65/1424845665.db2.gz SIOGMUWDPZBYBM-UHFFFAOYSA-N -1 0 194.154 -0.882 20 0 ABADRM O=C(Nc1nnn[n-]1)c1cscn1 96749587 1424890097 /nfs/dbraw/zinc/89/00/97/1424890097.db2.gz LAXMPLGLIZTXNT-UHFFFAOYSA-N -1 0 196.195 -0.092 20 0 ABADRM O=C(C[C@H]1CCOC1)Nc1nn[n-]n1 709983066 1424900418 /nfs/dbraw/zinc/90/04/18/1424900418.db2.gz XTFYIKSZKBNBIQ-RXMQYKEDSA-N -1 0 197.198 -0.435 20 0 ABADRM COCC(C)=CC(=O)Nc1nn[n-]n1 845554948 1424905475 /nfs/dbraw/zinc/90/54/75/1424905475.db2.gz MILAVCMJCKSFJX-HWKANZROSA-N -1 0 197.198 -0.269 20 0 ABADRM CC[C@@H](C)OCC(=O)Nc1nn[n-]n1 676886653 1424908458 /nfs/dbraw/zinc/90/84/58/1424908458.db2.gz BIZXXYYHYAWLCG-RXMQYKEDSA-N -1 0 199.214 -0.047 20 0 ABADRM CCC[C@@H](O)CC(=O)Nc1nn[n-]n1 676758985 1425080016 /nfs/dbraw/zinc/08/00/16/1425080016.db2.gz XHRMIXQLVXPMSH-RXMQYKEDSA-N -1 0 199.214 -0.311 20 0 ABADRM C(SC1COC1)c1nn[n-]n1 901641642 1425156051 /nfs/dbraw/zinc/15/60/51/1425156051.db2.gz IPPWAVJUNVVSOZ-UHFFFAOYSA-N -1 0 172.213 -0.168 20 0 ABADRM CC(C)OCCC(=O)Nc1nn[n-]n1 716921623 1425503277 /nfs/dbraw/zinc/50/32/77/1425503277.db2.gz GFGWVXLFAFOHHH-UHFFFAOYSA-N -1 0 199.214 -0.047 20 0 ABADRM O=C(Nc1nn[n-]n1)[C@@H]1CCCOC1 709793603 1425580824 /nfs/dbraw/zinc/58/08/24/1425580824.db2.gz QIDZKUSKGRIPFK-RXMQYKEDSA-N -1 0 197.198 -0.435 20 0 ABADRM O=C(Nc1nn[n-]n1)[C@H]1CCCOC1 709793611 1425799981 /nfs/dbraw/zinc/79/99/81/1425799981.db2.gz QIDZKUSKGRIPFK-YFKPBYRVSA-N -1 0 197.198 -0.435 20 0 ABADRM O=C(Nc1nn[n-]n1)[C@@H]1CCCCO1 676441563 1425829235 /nfs/dbraw/zinc/82/92/35/1425829235.db2.gz GPLCVDBGWWWEJI-YFKPBYRVSA-N -1 0 197.198 -0.293 20 0 ABADRM CCn1cc(C(=O)C(=O)[N-]OC)cn1 1253694226 767270376 /nfs/dbraw/zinc/27/03/76/767270376.db2.gz ITYNYGHBGWMELJ-UHFFFAOYSA-N -1 0 197.194 -0.237 20 0 ABADRM OCCCn1ccnc1-c1nn[n-]n1 826509612 1426227967 /nfs/dbraw/zinc/22/79/67/1426227967.db2.gz AVDUMJBRFSDSCN-UHFFFAOYSA-N -1 0 194.198 -0.554 20 0 ABADRM C[C@H]1OCC[C@@H]1C(=O)Nc1nn[n-]n1 678363908 1426351879 /nfs/dbraw/zinc/35/18/79/1426351879.db2.gz GBMVODIBCPHTRR-UHNVWZDZSA-N -1 0 197.198 -0.437 20 0 ABADRM CO[C@@H](C(=O)Nc1nn[n-]n1)C1CC1 684284657 1426364951 /nfs/dbraw/zinc/36/49/51/1426364951.db2.gz VPZSHRBICLFUTP-RXMQYKEDSA-N -1 0 197.198 -0.437 20 0 ABADRM Cc1cc(=O)[nH]c(N[C@@H](C)C(=O)[O-])n1 1761453 967492737 /nfs/dbraw/zinc/49/27/37/967492737.db2.gz CXEHOESNMVVTPL-YFKPBYRVSA-N -1 0 197.194 -0.037 20 0 ABADRM CC[C@@H](CO)NC(=O)CCC(=O)[O-] 11949001 967494127 /nfs/dbraw/zinc/49/41/27/967494127.db2.gz LAMBZFJGVDXDEV-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM CC[C@H](CO)NC(=O)CCC(=O)[O-] 11949006 967494846 /nfs/dbraw/zinc/49/48/46/967494846.db2.gz LAMBZFJGVDXDEV-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM CCCN(CC(=O)[O-])[C@H](C)C(N)=O 38022038 967516861 /nfs/dbraw/zinc/51/68/61/967516861.db2.gz AOEQFZNXBIDDLR-ZCFIWIBFSA-N -1 0 188.227 -0.343 20 0 ABADRM CCCN(CC(=O)[O-])[C@@H](C)C(N)=O 38022037 967517164 /nfs/dbraw/zinc/51/71/64/967517164.db2.gz AOEQFZNXBIDDLR-LURJTMIESA-N -1 0 188.227 -0.343 20 0 ABADRM CC(C)N(CCO)C(=O)C(=O)[O-] 42481971 967521901 /nfs/dbraw/zinc/52/19/01/967521901.db2.gz SXMIPTGJZVBYSM-UHFFFAOYSA-N -1 0 175.184 -0.700 20 0 ABADRM C[C@@H](O)COC(=O)CCC(=O)[O-] 59782926 967539631 /nfs/dbraw/zinc/53/96/31/967539631.db2.gz PEIMJDVEWNINGF-RXMQYKEDSA-N -1 0 176.168 -0.225 20 0 ABADRM C[C@H](O)COC(=O)CCC(=O)[O-] 59782923 967539770 /nfs/dbraw/zinc/53/97/70/967539770.db2.gz PEIMJDVEWNINGF-YFKPBYRVSA-N -1 0 176.168 -0.225 20 0 ABADRM CNC(=O)[C@@H](C)C(=O)[O-] 77260152 967561832 /nfs/dbraw/zinc/56/18/32/967561832.db2.gz SPYSQWCWDLPXFW-GSVOUGTGSA-N -1 0 131.131 -0.547 20 0 ABADRM Cc1cnc(C(=O)NCC(=O)[O-])o1 82243088 967564956 /nfs/dbraw/zinc/56/49/56/967564956.db2.gz ZPYBUQNDJDSCFD-UHFFFAOYSA-N -1 0 184.151 -0.203 20 0 ABADRM CC1(C)CN(C(=O)C(=O)[O-])C1 83905556 967569317 /nfs/dbraw/zinc/56/93/17/967569317.db2.gz PACQXNKFPMQAFX-UHFFFAOYSA-N -1 0 157.169 -0.061 20 0 ABADRM Cc1ncoc1CNC(=O)C(=O)[O-] 83936537 967569350 /nfs/dbraw/zinc/56/93/50/967569350.db2.gz GIIKKRFVMWXNAF-UHFFFAOYSA-N -1 0 184.151 -0.316 20 0 ABADRM CCc1nc(CNC(=O)C(=O)[O-])co1 83937028 967569480 /nfs/dbraw/zinc/56/94/80/967569480.db2.gz KDPYAMDQXJOQGU-UHFFFAOYSA-N -1 0 198.178 -0.062 20 0 ABADRM CS[C@H](C)CNC(=O)C(=O)[O-] 83944678 967569781 /nfs/dbraw/zinc/56/97/81/967569781.db2.gz SUIVJXSQDOMNSG-SCSAIBSYSA-N -1 0 177.225 -0.061 20 0 ABADRM CCO[C@H]1CCN(C(=O)C(=O)[O-])C1 83917048 967570102 /nfs/dbraw/zinc/57/01/02/967570102.db2.gz GETGQYYMGFJFSI-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM O=C(CN1CCCC1)Nc1nn[n-]n1 820076086 1426492019 /nfs/dbraw/zinc/49/20/19/1426492019.db2.gz JFGYQDDHQAUMPE-UHFFFAOYSA-N -1 0 196.214 -0.766 20 0 ABADRM CNC(=O)COC(=O)CCC(=O)[O-] 98204803 967605939 /nfs/dbraw/zinc/60/59/39/967605939.db2.gz GQAKYSOLADMVHX-UHFFFAOYSA-N -1 0 189.167 -0.860 20 0 ABADRM C[C@@H](CO)N(C)C(=O)CCC(=O)[O-] 124023224 967616942 /nfs/dbraw/zinc/61/69/42/967616942.db2.gz QOCKYBAMOGMLTN-LURJTMIESA-N -1 0 189.211 -0.310 20 0 ABADRM O=C([O-])C(=O)NCc1ccoc1 122676188 967618175 /nfs/dbraw/zinc/61/81/75/967618175.db2.gz BBOOEETZJMGGAR-UHFFFAOYSA-N -1 0 169.136 -0.020 20 0 ABADRM Cn1nnc(NC(=O)CCC(=O)[O-])n1 127058228 967621409 /nfs/dbraw/zinc/62/14/09/967621409.db2.gz RKHMEFAPCFTOGM-UHFFFAOYSA-N -1 0 199.170 -0.987 20 0 ABADRM COCCONC(=O)CCC(=O)[O-] 134227895 967639384 /nfs/dbraw/zinc/63/93/84/967639384.db2.gz QSQNMWLLNXHEBP-UHFFFAOYSA-N -1 0 191.183 -0.455 20 0 ABADRM C=CC(=O)NC1(C(=O)[O-])CCOCC1 149518669 967646112 /nfs/dbraw/zinc/64/61/12/967646112.db2.gz LFHDWDJNYLOJKS-UHFFFAOYSA-N -1 0 199.206 -0.078 20 0 ABADRM CC(C)C[C@@H](NC(=O)CO)C(=O)[O-] 148312897 967646135 /nfs/dbraw/zinc/64/61/35/967646135.db2.gz PDJGSOAQXMSXAQ-ZCFIWIBFSA-N -1 0 189.211 -0.406 20 0 ABADRM O=C([O-])CNC(=O)NCC(F)F 147985462 967646969 /nfs/dbraw/zinc/64/69/69/967646969.db2.gz JYTQFLXZLZKKGV-UHFFFAOYSA-N -1 0 182.126 -0.365 20 0 ABADRM Cc1nonc1C(=O)Nc1nn[n-]n1 736671849 1426578327 /nfs/dbraw/zinc/57/83/27/1426578327.db2.gz DXBYLQFWGWPPKC-UHFFFAOYSA-N -1 0 195.142 -0.857 20 0 ABADRM CSC[C@@H](C)NC(=O)C(=O)[O-] 165033064 967665106 /nfs/dbraw/zinc/66/51/06/967665106.db2.gz DGEIVPBMFOCCRZ-SCSAIBSYSA-N -1 0 177.225 -0.061 20 0 ABADRM CSC[C@H](C)NC(=O)C(=O)[O-] 165032949 967665726 /nfs/dbraw/zinc/66/57/26/967665726.db2.gz DGEIVPBMFOCCRZ-BYPYZUCNSA-N -1 0 177.225 -0.061 20 0 ABADRM CCN(CCO)C(=O)[C@H](C)C(=O)[O-] 165441772 967666919 /nfs/dbraw/zinc/66/69/19/967666919.db2.gz LSXLUABNLFLHEQ-LURJTMIESA-N -1 0 189.211 -0.452 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)NCc1nc[nH]n1 165385527 967667079 /nfs/dbraw/zinc/66/70/79/967667079.db2.gz RRJRLJHGVHIMEJ-BYPYZUCNSA-N -1 0 198.182 -0.858 20 0 ABADRM CCN(CCO)C(=O)[C@@H](C)C(=O)[O-] 165441646 967667700 /nfs/dbraw/zinc/66/77/00/967667700.db2.gz LSXLUABNLFLHEQ-ZCFIWIBFSA-N -1 0 189.211 -0.452 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)NCc1nc[nH]n1 165385662 967667727 /nfs/dbraw/zinc/66/77/27/967667727.db2.gz RRJRLJHGVHIMEJ-SCSAIBSYSA-N -1 0 198.182 -0.858 20 0 ABADRM C[C@@H](O)CNC(=O)[C@@H](C)C(=O)[O-] 165467561 967668902 /nfs/dbraw/zinc/66/89/02/967668902.db2.gz MVOYFUJPZDDZHI-RFZPGFLSSA-N -1 0 175.184 -0.796 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)NC[C@@H](C)O 165467813 967669275 /nfs/dbraw/zinc/66/92/75/967669275.db2.gz MVOYFUJPZDDZHI-UHNVWZDZSA-N -1 0 175.184 -0.796 20 0 ABADRM O=C([O-])COCC(=O)N1CC=CCC1 165948857 967670834 /nfs/dbraw/zinc/67/08/34/967670834.db2.gz CVVUJZKQWMFEEU-UHFFFAOYSA-N -1 0 199.206 -0.124 20 0 ABADRM CC[C@H](O)CNC(=O)[C@@H](C)C(=O)[O-] 165686240 967670880 /nfs/dbraw/zinc/67/08/80/967670880.db2.gz SADAPOMLPRMGQC-RITPCOANSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@H](O)CNC(=O)[C@H](C)C(=O)[O-] 165686499 967671194 /nfs/dbraw/zinc/67/11/94/967671194.db2.gz SADAPOMLPRMGQC-WDSKDSINSA-N -1 0 189.211 -0.406 20 0 ABADRM C/C=C\C(=O)NCCOCC(=O)[O-] 211134665 967686334 /nfs/dbraw/zinc/68/63/34/967686334.db2.gz XOVSUQYNIBUVPD-IHWYPQMZSA-N -1 0 187.195 -0.220 20 0 ABADRM CC1(O)CN(C(=O)CCC(=O)[O-])C1 227238666 967707520 /nfs/dbraw/zinc/70/75/20/967707520.db2.gz WJGDWDMZOUBFNQ-UHFFFAOYSA-N -1 0 187.195 -0.556 20 0 ABADRM Cn1cnc(C(=O)Nc2nnn[n-]2)c1 709778385 1426647224 /nfs/dbraw/zinc/64/72/24/1426647224.db2.gz SZVPRYOIIFZMJI-UHFFFAOYSA-N -1 0 193.170 -0.815 20 0 ABADRM CC[C@@H](O)CNC(=O)CCC(=O)[O-] 229960646 967722594 /nfs/dbraw/zinc/72/25/94/967722594.db2.gz MPYBTKUDYMAPBP-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM CCOC=CC(=O)NCc1nn[n-]n1 847484220 1426824067 /nfs/dbraw/zinc/82/40/67/1426824067.db2.gz VMKXFNOJZLXIGS-ARJAWSKDSA-N -1 0 197.198 -0.634 20 0 ABADRM O=C([O-])C(=O)N1CC(n2ccnc2)C1 306155385 967919612 /nfs/dbraw/zinc/91/96/12/967919612.db2.gz AZPVHQRNDLKSCM-UHFFFAOYSA-N -1 0 195.178 -0.649 20 0 ABADRM O=C([O-])C(=O)NCC1(O)CCCC1 306177155 967919990 /nfs/dbraw/zinc/91/99/90/967919990.db2.gz OGBRHNLJARTTIA-UHFFFAOYSA-N -1 0 187.195 -0.508 20 0 ABADRM O=C([O-])C(=O)NCC1(O)CCC1 306365682 967920537 /nfs/dbraw/zinc/92/05/37/967920537.db2.gz FEEFMOYHRXMLJM-UHFFFAOYSA-N -1 0 173.168 -0.898 20 0 ABADRM O=C([O-])C(=O)N1CCOC2(CCC2)C1 306507861 967920549 /nfs/dbraw/zinc/92/05/49/967920549.db2.gz ZLNBTFDRMMXHEM-UHFFFAOYSA-N -1 0 199.206 -0.148 20 0 ABADRM C[C@@]1(CO)CCCN1C(=O)C(=O)[O-] 306436750 967920842 /nfs/dbraw/zinc/92/08/42/967920842.db2.gz DQBAJORFKYETAN-QMMMGPOBSA-N -1 0 187.195 -0.556 20 0 ABADRM C[C@]1(CO)CCCN1C(=O)C(=O)[O-] 306436748 967921145 /nfs/dbraw/zinc/92/11/45/967921145.db2.gz DQBAJORFKYETAN-MRVPVSSYSA-N -1 0 187.195 -0.556 20 0 ABADRM O=C([O-])C(=O)NCC1=CCOCC1 306964171 967922756 /nfs/dbraw/zinc/92/27/56/967922756.db2.gz IRGOBBJNSDWTMM-UHFFFAOYSA-N -1 0 185.179 -0.466 20 0 ABADRM O=C([O-])C1(C(=O)N2CC(O)C2)CCC1 306933184 967922770 /nfs/dbraw/zinc/92/27/70/967922770.db2.gz FOUPZVGFGSTNRU-UHFFFAOYSA-N -1 0 199.206 -0.556 20 0 ABADRM O=C([O-])C(=O)N[C@H]1CC12CCOCC2 307594096 967923373 /nfs/dbraw/zinc/92/33/73/967923373.db2.gz IEAVGUIHDJMHLB-LURJTMIESA-N -1 0 199.206 -0.244 20 0 ABADRM CCC1(O)CN(C(=O)C(=O)[O-])C1 307404314 967923898 /nfs/dbraw/zinc/92/38/98/967923898.db2.gz CIZILTUYPDZAPU-UHFFFAOYSA-N -1 0 173.168 -0.946 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)N1CC(C)(O)C1 307219644 967923938 /nfs/dbraw/zinc/92/39/38/967923938.db2.gz OHZCDJJZYXILDN-RXMQYKEDSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N1CC(C)(O)C1 307219648 967923953 /nfs/dbraw/zinc/92/39/53/967923953.db2.gz OHZCDJJZYXILDN-YFKPBYRVSA-N -1 0 187.195 -0.700 20 0 ABADRM O=C([O-])C(=O)N1CC(O)(C2CC2)C1 307507551 967924027 /nfs/dbraw/zinc/92/40/27/967924027.db2.gz ZRZRXERATNYSJS-UHFFFAOYSA-N -1 0 185.179 -0.946 20 0 ABADRM O=C([O-])C(=O)N[C@@H]1CC12CCOCC2 307594098 967924042 /nfs/dbraw/zinc/92/40/42/967924042.db2.gz IEAVGUIHDJMHLB-ZCFIWIBFSA-N -1 0 199.206 -0.244 20 0 ABADRM O=C([O-])C(=O)NCC1=CCCOC1 307364363 967924137 /nfs/dbraw/zinc/92/41/37/967924137.db2.gz KURWRIAAGBOQHG-UHFFFAOYSA-N -1 0 185.179 -0.466 20 0 ABADRM COCC1(NC(=O)C(=O)[O-])CC1 307990844 967925065 /nfs/dbraw/zinc/92/50/65/967925065.db2.gz SYXQKXMPLVXRJX-UHFFFAOYSA-N -1 0 173.168 -0.634 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)NCCF 307734766 967925101 /nfs/dbraw/zinc/92/51/01/967925101.db2.gz WARPZLUPKLKXLR-SCSAIBSYSA-N -1 0 163.148 -0.207 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)NCCF 307734765 967925882 /nfs/dbraw/zinc/92/58/82/967925882.db2.gz WARPZLUPKLKXLR-BYPYZUCNSA-N -1 0 163.148 -0.207 20 0 ABADRM COC1CN(C(=O)[C@H](C)C(=O)[O-])C1 308176550 967926672 /nfs/dbraw/zinc/92/66/72/967926672.db2.gz APUGUWLQRVENAU-YFKPBYRVSA-N -1 0 187.195 -0.436 20 0 ABADRM COC1CN(C(=O)[C@@H](C)C(=O)[O-])C1 308176549 967927265 /nfs/dbraw/zinc/92/72/65/967927265.db2.gz APUGUWLQRVENAU-RXMQYKEDSA-N -1 0 187.195 -0.436 20 0 ABADRM CCC(CC)(CO)NC(=O)C(=O)[O-] 308229305 967928399 /nfs/dbraw/zinc/92/83/99/967928399.db2.gz ODTCSTKPWPJBDH-UHFFFAOYSA-N -1 0 189.211 -0.262 20 0 ABADRM CCC(O)(CC)CNC(=O)C(=O)[O-] 308480468 967928758 /nfs/dbraw/zinc/92/87/58/967928758.db2.gz NDISYGFHNRWODB-UHFFFAOYSA-N -1 0 189.211 -0.262 20 0 ABADRM CC1=NO[C@@H](C(=O)Nc2nn[n-]n2)C1 828074727 1426855981 /nfs/dbraw/zinc/85/59/81/1426855981.db2.gz WWMYKAGRBUEVDU-SCSAIBSYSA-N -1 0 196.170 -0.697 20 0 ABADRM COCC1(NC(=O)C(=O)[O-])CCC1 378702431 968064448 /nfs/dbraw/zinc/06/44/48/968064448.db2.gz OBLIMMUEQTWGJX-UHFFFAOYSA-N -1 0 187.195 -0.244 20 0 ABADRM O=C([O-])C(=O)N[C@@H](CO)CC1CC1 379375971 968069476 /nfs/dbraw/zinc/06/94/76/968069476.db2.gz RHXUDDIPVPBPPM-ZCFIWIBFSA-N -1 0 187.195 -0.652 20 0 ABADRM CN(CC#N)C(=O)C1(C(=O)[O-])CC1 379417012 968070056 /nfs/dbraw/zinc/07/00/56/968070056.db2.gz SXQUQKGGKDONKH-UHFFFAOYSA-N -1 0 182.179 -0.167 20 0 ABADRM O=C([O-])C(=O)N[C@H](CO)CC1CC1 379375970 968070089 /nfs/dbraw/zinc/07/00/89/968070089.db2.gz RHXUDDIPVPBPPM-LURJTMIESA-N -1 0 187.195 -0.652 20 0 ABADRM CC(C)[C@@H](O)C(=O)N(C)c1nn[n-]n1 912617332 1426992844 /nfs/dbraw/zinc/99/28/44/1426992844.db2.gz RAGNNAIGIZTJHP-RXMQYKEDSA-N -1 0 199.214 -0.821 20 0 ABADRM C[C@H](N(C)C(=O)C(=O)[O-])C(C)(C)O 382860291 968100590 /nfs/dbraw/zinc/10/05/90/968100590.db2.gz MLMDLAHTECPANX-YFKPBYRVSA-N -1 0 189.211 -0.311 20 0 ABADRM C[C@@H](N(C)C(=O)C(=O)[O-])C(C)(C)O 382860290 968100997 /nfs/dbraw/zinc/10/09/97/968100997.db2.gz MLMDLAHTECPANX-RXMQYKEDSA-N -1 0 189.211 -0.311 20 0 ABADRM CNC(=O)c1c[nH]c(-c2nn[n-]n2)c1 826067573 1427008267 /nfs/dbraw/zinc/00/82/67/1427008267.db2.gz JVPWRCDRXYZOPR-UHFFFAOYSA-N -1 0 192.182 -0.446 20 0 ABADRM O=C([O-])CSCC1(CO)COC1 384674057 968123512 /nfs/dbraw/zinc/12/35/12/968123512.db2.gz DNRDORPYRFPQSM-UHFFFAOYSA-N -1 0 192.236 -0.187 20 0 ABADRM CC(C)[C@](C)(O)CNC(=O)C(=O)[O-] 388892128 968157971 /nfs/dbraw/zinc/15/79/71/968157971.db2.gz LMHKDDMUBIIOKH-MRVPVSSYSA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)[C@@](C)(O)CNC(=O)C(=O)[O-] 388892132 968158182 /nfs/dbraw/zinc/15/81/82/968158182.db2.gz LMHKDDMUBIIOKH-QMMMGPOBSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@@H](CC(=O)[O-])[NH2+]Cc1ncnn1C 389322565 968163415 /nfs/dbraw/zinc/16/34/15/968163415.db2.gz CKWWBXDOKGLEMI-LURJTMIESA-N -1 0 198.226 -0.232 20 0 ABADRM C[C@H](CC(=O)[O-])[NH2+]Cc1ncnn1C 389322567 968163565 /nfs/dbraw/zinc/16/35/65/968163565.db2.gz CKWWBXDOKGLEMI-ZCFIWIBFSA-N -1 0 198.226 -0.232 20 0 ABADRM CC[C@H]([NH2+]Cc1ncnn1C)C(=O)[O-] 389320125 968163737 /nfs/dbraw/zinc/16/37/37/968163737.db2.gz AYXIJDSGDKPJRU-LURJTMIESA-N -1 0 198.226 -0.232 20 0 ABADRM CCc1nnc(CNC(=O)C(=O)[O-])[nH]1 392433124 968200600 /nfs/dbraw/zinc/20/06/00/968200600.db2.gz CYBZJAFTJOCIKW-UHFFFAOYSA-N -1 0 198.182 -0.932 20 0 ABADRM CCNC(=O)N=c1nn[n-]n1CC 888343476 1427119287 /nfs/dbraw/zinc/11/92/87/1427119287.db2.gz KMONHBAQLHZKJN-UHFFFAOYSA-N -1 0 184.203 -0.744 20 0 ABADRM O=C([O-])[C@@H]1CC[C@H]1C(=O)NCCO 397463172 968255553 /nfs/dbraw/zinc/25/55/53/968255553.db2.gz QYEZXNRNCNVMNJ-PHDIDXHHSA-N -1 0 187.195 -0.794 20 0 ABADRM O=C([O-])CCC(=O)NCc1cn[nH]n1 398346211 968268706 /nfs/dbraw/zinc/26/87/06/968268706.db2.gz PRJZMVGKZOUKJE-UHFFFAOYSA-N -1 0 198.182 -0.714 20 0 ABADRM COC1(C(=O)Nc2nn[n-]n2)CCC1 679800677 1427168960 /nfs/dbraw/zinc/16/89/60/1427168960.db2.gz VIEROGXSARNWLB-UHFFFAOYSA-N -1 0 197.198 -0.293 20 0 ABADRM CCOC1(C)CN(C(=O)C(=O)[O-])C1 398956426 968286385 /nfs/dbraw/zinc/28/63/85/968286385.db2.gz VQILDRFHKQQMPD-UHFFFAOYSA-N -1 0 187.195 -0.292 20 0 ABADRM O=C([O-])CSC[C@@H]1CNC(=O)C1 400254489 968295180 /nfs/dbraw/zinc/29/51/80/968295180.db2.gz PFSUNKHMRPIIQF-YFKPBYRVSA-N -1 0 189.236 -0.060 20 0 ABADRM O=C([O-])CSC[C@H]1CNC(=O)C1 400254487 968295511 /nfs/dbraw/zinc/29/55/11/968295511.db2.gz PFSUNKHMRPIIQF-RXMQYKEDSA-N -1 0 189.236 -0.060 20 0 ABADRM O=C([O-])C(=O)NCc1ccns1 404804073 968329284 /nfs/dbraw/zinc/32/92/84/968329284.db2.gz QNZSMXAXVPPSAX-UHFFFAOYSA-N -1 0 186.192 -0.156 20 0 ABADRM O=C([O-])C(=O)NN1CCCC1 606246649 968508968 /nfs/dbraw/zinc/50/89/68/968508968.db2.gz VTFYFWKWVKKQRT-UHFFFAOYSA-N -1 0 158.157 -0.802 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)NC1CSC1 642861619 968551860 /nfs/dbraw/zinc/55/18/60/968551860.db2.gz KSMDRGYABCMUCO-BYPYZUCNSA-N -1 0 189.236 -0.061 20 0 ABADRM CO[C@H](C(=O)[O-])C(=O)N1CC[C@H]1C 642869791 968551962 /nfs/dbraw/zinc/55/19/62/968551962.db2.gz ILBMFIMQZFFQFS-RITPCOANSA-N -1 0 187.195 -0.293 20 0 ABADRM CO[C@@H](C(=O)[O-])C(=O)N1CC[C@@H]1C 642869789 968552007 /nfs/dbraw/zinc/55/20/07/968552007.db2.gz ILBMFIMQZFFQFS-NTSWFWBYSA-N -1 0 187.195 -0.293 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)NC1CSC1 642861622 968552291 /nfs/dbraw/zinc/55/22/91/968552291.db2.gz KSMDRGYABCMUCO-SCSAIBSYSA-N -1 0 189.236 -0.061 20 0 ABADRM CO[C@H](C(=O)[O-])C(=O)N1CC[C@@H]1C 642869792 968552325 /nfs/dbraw/zinc/55/23/25/968552325.db2.gz ILBMFIMQZFFQFS-WDSKDSINSA-N -1 0 187.195 -0.293 20 0 ABADRM CO[C@@H](C(=O)[O-])C(=O)N1CC[C@H]1C 642869790 968552400 /nfs/dbraw/zinc/55/24/00/968552400.db2.gz ILBMFIMQZFFQFS-PHDIDXHHSA-N -1 0 187.195 -0.293 20 0 ABADRM C[C@@H]1OCC[C@@H]1C(=O)Nc1nn[n-]n1 678363909 1427505487 /nfs/dbraw/zinc/50/54/87/1427505487.db2.gz GBMVODIBCPHTRR-WHFBIAKZSA-N -1 0 197.198 -0.437 20 0 ABADRM CCN(C)C(=O)N=c1nn[n-]n1CC 888334515 1427552430 /nfs/dbraw/zinc/55/24/30/1427552430.db2.gz NSOWNIXARKGTJN-UHFFFAOYSA-N -1 0 198.230 -0.402 20 0 ABADRM O=C(Nc1nnn[n-]1)C1=CCCCO1 746279058 1427640625 /nfs/dbraw/zinc/64/06/25/1427640625.db2.gz QVRYNDPRKJKKSU-UHFFFAOYSA-N -1 0 195.182 -0.168 20 0 ABADRM O=C(NCc1nn[n-]n1)C1=COCC1 734128358 1427756617 /nfs/dbraw/zinc/75/66/17/1427756617.db2.gz UBNUXDQZCMHGCD-UHFFFAOYSA-N -1 0 195.182 -0.880 20 0 ABADRM O=C([O-])C(=O)N1CC[C@@H]2COC[C@H]2C1 690298779 968900215 /nfs/dbraw/zinc/90/02/15/968900215.db2.gz ILEPBYJDRUAZEH-RNFRBKRXSA-N -1 0 199.206 -0.434 20 0 ABADRM O=C([O-])C(=O)N1CC[C@@H]2COC[C@@H]2C1 690298781 968900340 /nfs/dbraw/zinc/90/03/40/968900340.db2.gz ILEPBYJDRUAZEH-RQJHMYQMSA-N -1 0 199.206 -0.434 20 0 ABADRM O=C([O-])C(=O)N1CC[C@H]2COC[C@H]2C1 690298777 968900872 /nfs/dbraw/zinc/90/08/72/968900872.db2.gz ILEPBYJDRUAZEH-NKWVEPMBSA-N -1 0 199.206 -0.434 20 0 ABADRM O=C([O-])C(=O)N1CC[C@H]2COC[C@@H]2C1 690298775 968901080 /nfs/dbraw/zinc/90/10/80/968901080.db2.gz ILEPBYJDRUAZEH-BQBZGAKWSA-N -1 0 199.206 -0.434 20 0 ABADRM CCN(CC(=O)[O-])[C@@H]1CCNC1=O 691494959 968907106 /nfs/dbraw/zinc/90/71/06/968907106.db2.gz UZDJWXACWQGVSR-ZCFIWIBFSA-N -1 0 186.211 -0.719 20 0 ABADRM CCN(CC(=O)[O-])[C@H]1CCNC1=O 691494958 968907727 /nfs/dbraw/zinc/90/77/27/968907727.db2.gz UZDJWXACWQGVSR-LURJTMIESA-N -1 0 186.211 -0.719 20 0 ABADRM O=C(Cc1cc[nH]n1)Nc1nn[n-]n1 709777135 1427832719 /nfs/dbraw/zinc/83/27/19/1427832719.db2.gz HPVRJRPGAUKCHI-UHFFFAOYSA-N -1 0 193.170 -0.896 20 0 ABADRM O=C([O-])C(=O)NCCOCCF 705726695 969011365 /nfs/dbraw/zinc/01/13/65/969011365.db2.gz GDWWKYCRPPMRLW-UHFFFAOYSA-N -1 0 179.147 -0.827 20 0 ABADRM C[C@H]1CCN1C(=O)COCC(=O)[O-] 706844082 969019110 /nfs/dbraw/zinc/01/91/10/969019110.db2.gz JRDUKIBNQGBPBL-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM C[C@@H]1CCN1C(=O)COCC(=O)[O-] 706844103 969019199 /nfs/dbraw/zinc/01/91/99/969019199.db2.gz JRDUKIBNQGBPBL-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM CO[C@H]1C[C@@H](CNC(=O)C(=O)[O-])C1 708608266 969036752 /nfs/dbraw/zinc/03/67/52/969036752.db2.gz XIGWMKTWERQPPQ-OLQVQODUSA-N -1 0 187.195 -0.388 20 0 ABADRM CO[C@H]1C[C@H](CNC(=O)C(=O)[O-])C1 714615322 969078130 /nfs/dbraw/zinc/07/81/30/969078130.db2.gz XIGWMKTWERQPPQ-IZLXSQMJSA-N -1 0 187.195 -0.388 20 0 ABADRM O=C([O-])C(=O)N1C2CCC1(CO)CC2 723041048 969119306 /nfs/dbraw/zinc/11/93/06/969119306.db2.gz ACVLMZQNTKNIBH-UHFFFAOYSA-N -1 0 199.206 -0.413 20 0 ABADRM CN(C(=O)C(C)(C)F)c1nn[n-]n1 892955097 1428136855 /nfs/dbraw/zinc/13/68/55/1428136855.db2.gz WEEHICRJKAUSSK-UHFFFAOYSA-N -1 0 187.178 -0.089 20 0 ABADRM O=C([O-])CNC(=O)C1=CCOCC1 1332160394 969720503 /nfs/dbraw/zinc/72/05/03/969720503.db2.gz PMDRFMLWHBOKCT-UHFFFAOYSA-N -1 0 185.179 -0.466 20 0 ABADRM NC(=O)CN(CC(=O)[O-])C1CCC1 1332946504 969723769 /nfs/dbraw/zinc/72/37/69/969723769.db2.gz NYPOUJRVWULFNL-UHFFFAOYSA-N -1 0 186.211 -0.589 20 0 ABADRM COC(=O)[C@@H](CF)N[C@@H](C)C(=O)[O-] 1345149373 969761467 /nfs/dbraw/zinc/76/14/67/969761467.db2.gz OWNJOAOAHYJMTF-CRCLSJGQSA-N -1 0 193.174 -0.440 20 0 ABADRM COC(=O)[C@H](CF)N[C@H](C)C(=O)[O-] 1345149375 969761736 /nfs/dbraw/zinc/76/17/36/969761736.db2.gz OWNJOAOAHYJMTF-UHNVWZDZSA-N -1 0 193.174 -0.440 20 0 ABADRM COC(=O)[C@@H](CF)N[C@H](C)C(=O)[O-] 1345149374 969761781 /nfs/dbraw/zinc/76/17/81/969761781.db2.gz OWNJOAOAHYJMTF-RFZPGFLSSA-N -1 0 193.174 -0.440 20 0 ABADRM COC(=O)[C@H](CF)N[C@@H](C)C(=O)[O-] 1345149376 969762059 /nfs/dbraw/zinc/76/20/59/969762059.db2.gz OWNJOAOAHYJMTF-WHFBIAKZSA-N -1 0 193.174 -0.440 20 0 ABADRM CN(CCC(=O)[O-])C(=O)c1ncc[nH]1 1350769465 969772253 /nfs/dbraw/zinc/77/22/53/969772253.db2.gz UQQKPQOUXRPGCX-UHFFFAOYSA-N -1 0 197.194 -0.044 20 0 ABADRM O=C([O-])C1CN(C(=O)c2cnco2)C1 1520187629 969787494 /nfs/dbraw/zinc/78/74/94/969787494.db2.gz PJNZWLVGMOJFGQ-UHFFFAOYSA-N -1 0 196.162 -0.169 20 0 ABADRM O=C(Nc1nnn[n-]1)c1c[nH]cn1 201301588 1428708113 /nfs/dbraw/zinc/70/81/13/1428708113.db2.gz WNJRIAYYLAKZGA-UHFFFAOYSA-N -1 0 179.143 -0.825 20 0 ABADRM Cc1nocc1C(=O)Nc1nnn[n-]1 709981392 1428741953 /nfs/dbraw/zinc/74/19/53/1428741953.db2.gz FSGVBDQOZGIZOB-UHFFFAOYSA-N -1 0 194.154 -0.252 20 0 ABADRM C[C@@]1(C(=O)Nc2nn[n-]n2)CCOC1 680439822 1428772271 /nfs/dbraw/zinc/77/22/71/1428772271.db2.gz OWPDOLOBZCRMDA-SSDOTTSWSA-N -1 0 197.198 -0.435 20 0 ABADRM CO[C@H](C)CCC(=O)Nc1nn[n-]n1 679887620 1429019037 /nfs/dbraw/zinc/01/90/37/1429019037.db2.gz RRIMETGMYTUZTN-RXMQYKEDSA-N -1 0 199.214 -0.047 20 0 ABADRM C[C@H]1C[C@@H]1C(=O)N(C)c1nn[n-]n1 892955236 1429107022 /nfs/dbraw/zinc/10/70/22/1429107022.db2.gz YOLDDBNQGAMYLE-WHFBIAKZSA-N -1 0 181.199 -0.182 20 0 ABADRM CC(C)(C)[C@@H](O)C(=O)Nc1nn[n-]n1 765051878 1429299830 /nfs/dbraw/zinc/29/98/30/1429299830.db2.gz SEWIUEZLIFSFDS-BYPYZUCNSA-N -1 0 199.214 -0.455 20 0 ABADRM CC(C)[C@@](C)(O)C(=O)Nc1nn[n-]n1 681191823 1429379196 /nfs/dbraw/zinc/37/91/96/1429379196.db2.gz IDLVKDPBDIZZIA-SSDOTTSWSA-N -1 0 199.214 -0.455 20 0 ABADRM CCC[C@H](O)CC(=O)Nc1nn[n-]n1 676758986 1429442833 /nfs/dbraw/zinc/44/28/33/1429442833.db2.gz XHRMIXQLVXPMSH-YFKPBYRVSA-N -1 0 199.214 -0.311 20 0 ABADRM CO[C@H](C(=O)Nc1nn[n-]n1)C1CC1 684284658 1429450844 /nfs/dbraw/zinc/45/08/44/1429450844.db2.gz VPZSHRBICLFUTP-YFKPBYRVSA-N -1 0 197.198 -0.437 20 0 ABADRM Cc1ncoc1C(=O)Nc1nnn[n-]1 709777439 1429511056 /nfs/dbraw/zinc/51/10/56/1429511056.db2.gz JLBSKFLACVALOQ-UHFFFAOYSA-N -1 0 194.154 -0.252 20 0 ABADRM COCC(C)=CC(=O)Nc1nn[n-]n1 845554949 1429586865 /nfs/dbraw/zinc/58/68/65/1429586865.db2.gz MILAVCMJCKSFJX-HYXAFXHYSA-N -1 0 197.198 -0.269 20 0 ABADRM Cn1cc(C(=O)Nc2nnn[n-]2)cn1 709778994 1429732886 /nfs/dbraw/zinc/73/28/86/1429732886.db2.gz XOAYGDSKIPLOFK-UHFFFAOYSA-N -1 0 193.170 -0.815 20 0 ABADRM CCC[C@@](C)(O)C(=O)Nc1nn[n-]n1 676335207 1429928942 /nfs/dbraw/zinc/92/89/42/1429928942.db2.gz AUQYFLLRLDNPTM-SSDOTTSWSA-N -1 0 199.214 -0.311 20 0 ABADRM O=C([O-])CC(=O)N1CCC(=O)CC1 169811250 970308482 /nfs/dbraw/zinc/30/84/82/970308482.db2.gz GTZGZXRSDZUXKH-UHFFFAOYSA-N -1 0 185.179 -0.347 20 0 ABADRM O=C(OCCO)[C@H]1CC[C@H]1C(=O)[O-] 1606552202 970329390 /nfs/dbraw/zinc/32/93/90/970329390.db2.gz OYNNZBXNUITQPR-RITPCOANSA-N -1 0 188.179 -0.367 20 0 ABADRM O=C([O-])COC(=O)C1COC1 1608756061 970414295 /nfs/dbraw/zinc/41/42/95/970414295.db2.gz IBTFRFLSBWBLMH-UHFFFAOYSA-N -1 0 160.125 -0.739 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)N(C)C#N 1609698347 970463796 /nfs/dbraw/zinc/46/37/96/970463796.db2.gz XKMUPRPSSZUPKK-SCSAIBSYSA-N -1 0 156.141 -0.353 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N(C)C#N 1609698346 970463840 /nfs/dbraw/zinc/46/38/40/970463840.db2.gz XKMUPRPSSZUPKK-BYPYZUCNSA-N -1 0 156.141 -0.353 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)OCCCO 1609706237 970480186 /nfs/dbraw/zinc/48/01/86/970480186.db2.gz MMYSQABSTKHALM-YFKPBYRVSA-N -1 0 176.168 -0.367 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)OCCCO 1609706236 970480334 /nfs/dbraw/zinc/48/03/34/970480334.db2.gz MMYSQABSTKHALM-RXMQYKEDSA-N -1 0 176.168 -0.367 20 0 ABADRM C[C@H](CCCO)CNC(=O)C(=O)[O-] 1609887361 970579052 /nfs/dbraw/zinc/57/90/52/970579052.db2.gz HKFYZZGSJLLUHP-ZCFIWIBFSA-N -1 0 189.211 -0.404 20 0 ABADRM C[C@@H](CCCO)CNC(=O)C(=O)[O-] 1609887359 970579163 /nfs/dbraw/zinc/57/91/63/970579163.db2.gz HKFYZZGSJLLUHP-LURJTMIESA-N -1 0 189.211 -0.404 20 0 ABADRM C[C@H](O)COC(=O)[C@H](C)C(=O)[O-] 1609973466 970627227 /nfs/dbraw/zinc/62/72/27/970627227.db2.gz WSHLLSZVFGGTEV-CRCLSJGQSA-N -1 0 176.168 -0.369 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)OC[C@@H](C)O 1609973468 970627439 /nfs/dbraw/zinc/62/74/39/970627439.db2.gz WSHLLSZVFGGTEV-UHNVWZDZSA-N -1 0 176.168 -0.369 20 0 ABADRM C[C@H](O)COC(=O)[C@@H](C)C(=O)[O-] 1609973469 970627657 /nfs/dbraw/zinc/62/76/57/970627657.db2.gz WSHLLSZVFGGTEV-WHFBIAKZSA-N -1 0 176.168 -0.369 20 0 ABADRM C[C@@H](O)COC(=O)[C@H](C)C(=O)[O-] 1609973467 970627707 /nfs/dbraw/zinc/62/77/07/970627707.db2.gz WSHLLSZVFGGTEV-RFZPGFLSSA-N -1 0 176.168 -0.369 20 0 ABADRM CC1(c2nc(CC(=O)[O-])no2)COC1 1610053529 970647322 /nfs/dbraw/zinc/64/73/22/970647322.db2.gz FZVLGBVTIXXFCN-UHFFFAOYSA-N -1 0 198.178 -0.015 20 0 ABADRM CC1(F)CN(C(=O)C(=O)[O-])C1 1610053980 970648536 /nfs/dbraw/zinc/64/85/36/970648536.db2.gz QTXRQTSNBJHFNK-UHFFFAOYSA-N -1 0 161.132 -0.359 20 0 ABADRM CCn1ncc(C(=O)OCC(=O)[O-])n1 1610086651 970661130 /nfs/dbraw/zinc/66/11/30/970661130.db2.gz QKKDFFZIRYXIJC-UHFFFAOYSA-N -1 0 199.166 -0.461 20 0 ABADRM CCC(=O)CNC(=O)CCC(=O)[O-] 1610109364 970672662 /nfs/dbraw/zinc/67/26/62/970672662.db2.gz FHGQPNDZOIIJKV-UHFFFAOYSA-N -1 0 187.195 -0.054 20 0 ABADRM CC[C@H](OC(=O)CC(N)=O)C(=O)[O-] 1610152144 970685676 /nfs/dbraw/zinc/68/56/76/970685676.db2.gz QHZQYBOCIOFVSE-BYPYZUCNSA-N -1 0 189.167 -0.732 20 0 ABADRM CC[C@@H](OC(=O)CC(N)=O)C(=O)[O-] 1610152149 970685852 /nfs/dbraw/zinc/68/58/52/970685852.db2.gz QHZQYBOCIOFVSE-SCSAIBSYSA-N -1 0 189.167 -0.732 20 0 ABADRM CC[C@H](O)CC(=O)N[C@@H](C)C(=O)[O-] 1610152507 970687389 /nfs/dbraw/zinc/68/73/89/970687389.db2.gz YXOTVERUSLHYBO-WDSKDSINSA-N -1 0 189.211 -0.263 20 0 ABADRM CC[C@@H](O)CC(=O)N[C@@H](C)C(=O)[O-] 1610152506 970687840 /nfs/dbraw/zinc/68/78/40/970687840.db2.gz YXOTVERUSLHYBO-NTSWFWBYSA-N -1 0 189.211 -0.263 20 0 ABADRM CCN(C(=O)C(=O)[O-])[C@@H](C)CO 1610270616 970711857 /nfs/dbraw/zinc/71/18/57/970711857.db2.gz HGDKTEMFSOPYTP-YFKPBYRVSA-N -1 0 175.184 -0.700 20 0 ABADRM CCO/C=C\C(=O)NCC(=O)[O-] 1610352292 970731034 /nfs/dbraw/zinc/73/10/34/970731034.db2.gz XMUKIQPTVSLSFB-ARJAWSKDSA-N -1 0 173.168 -0.263 20 0 ABADRM CCO/C=C/C(=O)NCC(=O)[O-] 1610352308 970731420 /nfs/dbraw/zinc/73/14/20/970731420.db2.gz XMUKIQPTVSLSFB-ONEGZZNKSA-N -1 0 173.168 -0.263 20 0 ABADRM Cc1c(C(=O)OCC(=O)[O-])cnn1C 1610409764 970740856 /nfs/dbraw/zinc/74/08/56/970740856.db2.gz HZOKLGYTUMZDKS-UHFFFAOYSA-N -1 0 198.178 -0.030 20 0 ABADRM O=C([O-])COC(=O)Cc1cc[nH]n1 1610785071 970766148 /nfs/dbraw/zinc/76/61/48/970766148.db2.gz RJFGZOQKXWHZFY-UHFFFAOYSA-N -1 0 184.151 -0.420 20 0 ABADRM CCn1ccc(CNC(=O)C(=O)[O-])n1 1610887664 970773144 /nfs/dbraw/zinc/77/31/44/970773144.db2.gz JPQAPOFHURJMGO-UHFFFAOYSA-N -1 0 197.194 -0.396 20 0 ABADRM CN(C#N)C(=O)CCC(=O)[O-] 1610887679 970773308 /nfs/dbraw/zinc/77/33/08/970773308.db2.gz MIYNEBTULPXALJ-UHFFFAOYSA-N -1 0 156.141 -0.209 20 0 ABADRM CCn1nncc1CN(C)CC(=O)[O-] 1610887586 970773529 /nfs/dbraw/zinc/77/35/29/970773529.db2.gz CWPRRYOUTLYFHT-UHFFFAOYSA-N -1 0 198.226 -0.186 20 0 ABADRM CN(CC(=O)[O-])Cc1cn[nH]n1 1610916167 970786225 /nfs/dbraw/zinc/78/62/25/970786225.db2.gz KWQRXXSIOPSOIL-UHFFFAOYSA-N -1 0 170.172 -0.679 20 0 ABADRM CN(CC1(CO)CC1)C(=O)C(=O)[O-] 1610916317 970787833 /nfs/dbraw/zinc/78/78/33/970787833.db2.gz WLVPNSXLRDZECG-UHFFFAOYSA-N -1 0 187.195 -0.698 20 0 ABADRM CN(CCC(=O)[O-])Cc1cn[nH]n1 1610934943 970795016 /nfs/dbraw/zinc/79/50/16/970795016.db2.gz GKESUYIZFZGMDF-UHFFFAOYSA-N -1 0 184.199 -0.289 20 0 ABADRM COC(=O)[C@@H](NCC(=O)[O-])C1CC1 1610965212 970813556 /nfs/dbraw/zinc/81/35/56/970813556.db2.gz RYRAWISVRIDLSO-ZETCQYMHSA-N -1 0 187.195 -0.388 20 0 ABADRM COC(=O)[C@H](NCC(=O)[O-])C1CC1 1610965211 970813864 /nfs/dbraw/zinc/81/38/64/970813864.db2.gz RYRAWISVRIDLSO-SSDOTTSWSA-N -1 0 187.195 -0.388 20 0 ABADRM COCCOC(=O)[C@H](C)C(=O)[O-] 1611012124 970845743 /nfs/dbraw/zinc/84/57/43/970845743.db2.gz HWAUFYUYYVYKLT-RXMQYKEDSA-N -1 0 176.168 -0.103 20 0 ABADRM COCCOC(=O)[C@@H](C)C(=O)[O-] 1611012125 970846508 /nfs/dbraw/zinc/84/65/08/970846508.db2.gz HWAUFYUYYVYKLT-YFKPBYRVSA-N -1 0 176.168 -0.103 20 0 ABADRM CON(C)C(=O)NCCC(=O)[O-] 1611019155 970851104 /nfs/dbraw/zinc/85/11/04/970851104.db2.gz HJWZQVFWJNUAQD-UHFFFAOYSA-N -1 0 176.172 -0.336 20 0 ABADRM Cc1n[nH]nc1NC(=O)CCC(=O)[O-] 1600790171 970864403 /nfs/dbraw/zinc/86/44/03/970864403.db2.gz BGDYRLWQAQUBRO-UHFFFAOYSA-N -1 0 198.182 -0.084 20 0 ABADRM CSCC(=O)N1CC(C(=O)[O-])C1 1611083380 970884624 /nfs/dbraw/zinc/88/46/24/970884624.db2.gz ICFZOSYCNCZZDH-UHFFFAOYSA-N -1 0 189.236 -0.108 20 0 ABADRM C[C@H](OC(=O)c1cnn(C)n1)C(=O)[O-] 1611113317 970895171 /nfs/dbraw/zinc/89/51/71/970895171.db2.gz YMTTVYCUZHMUOX-BYPYZUCNSA-N -1 0 199.166 -0.555 20 0 ABADRM Cn1ncc(C(=O)OCC(=O)[O-])n1 1601024820 970908956 /nfs/dbraw/zinc/90/89/56/970908956.db2.gz GPGQLZKLDGCYCM-UHFFFAOYSA-N -1 0 185.139 -0.944 20 0 ABADRM NC(=O)COC(=O)CCCC(=O)[O-] 1601152802 970945470 /nfs/dbraw/zinc/94/54/70/970945470.db2.gz RPXZZKBTVQFKPF-UHFFFAOYSA-N -1 0 189.167 -0.730 20 0 ABADRM Cc1nc(NC(=O)[C@@H](C)C(=O)[O-])n[nH]1 1611238180 970948098 /nfs/dbraw/zinc/94/80/98/970948098.db2.gz HUPNPTPMFKDKNI-GSVOUGTGSA-N -1 0 198.182 -0.228 20 0 ABADRM Cc1nc(NC(=O)[C@H](C)C(=O)[O-])n[nH]1 1611238181 970948331 /nfs/dbraw/zinc/94/83/31/970948331.db2.gz HUPNPTPMFKDKNI-VKHMYHEASA-N -1 0 198.182 -0.228 20 0 ABADRM Cn1nncc1NC(=O)NCC(=O)[O-] 1611291359 970977643 /nfs/dbraw/zinc/97/76/43/970977643.db2.gz QBAASINSRDXGJU-UHFFFAOYSA-N -1 0 199.170 -0.979 20 0 ABADRM O=C([O-])C(=O)N1CC(C2CC2)C1 1611355246 971004307 /nfs/dbraw/zinc/00/43/07/971004307.db2.gz SYPQXYUZLIHUCZ-UHFFFAOYSA-N -1 0 169.180 -0.061 20 0 ABADRM O=C([O-])C(=O)N1CC2(CCCOC2)C1 1611355267 971004946 /nfs/dbraw/zinc/00/49/46/971004946.db2.gz YEQSITULPDXXRT-UHFFFAOYSA-N -1 0 199.206 -0.290 20 0 ABADRM O=C([O-])CCC(=O)NCC(=O)C1CC1 1611416667 971038674 /nfs/dbraw/zinc/03/86/74/971038674.db2.gz SCCKVUBBCALKEH-UHFFFAOYSA-N -1 0 199.206 -0.054 20 0 ABADRM O=C([O-])C1(C(=O)Nc2cn[nH]n2)CC1 1601704929 971042552 /nfs/dbraw/zinc/04/25/52/971042552.db2.gz WTLAYPWIAVTTTB-UHFFFAOYSA-N -1 0 196.166 -0.392 20 0 ABADRM O=C([O-])C1(C(=O)Nn2cnnc2)CC1 1601703506 971042724 /nfs/dbraw/zinc/04/27/24/971042724.db2.gz XUQPIFAEZYHRDA-UHFFFAOYSA-N -1 0 196.166 -0.787 20 0 ABADRM O=C([O-])CCCOC(=O)c1cn[nH]n1 1611439584 971053775 /nfs/dbraw/zinc/05/37/75/971053775.db2.gz XXUNCFSTWKTDCV-UHFFFAOYSA-N -1 0 199.166 -0.174 20 0 ABADRM O=C([O-])CCN1CCc2n[nH]nc2C1 1611443181 971054519 /nfs/dbraw/zinc/05/45/19/971054519.db2.gz BKMPPZBMTKRAIR-UHFFFAOYSA-N -1 0 196.210 -0.363 20 0 ABADRM O=C([O-])CN1CCn2ncnc2C1 1611469331 971068642 /nfs/dbraw/zinc/06/86/42/971068642.db2.gz PQBXXDQVTOUMMJ-UHFFFAOYSA-N -1 0 182.183 -0.822 20 0 ABADRM O=C([O-])COC(=O)CC1(O)CCC1 1611483087 971074921 /nfs/dbraw/zinc/07/49/21/971074921.db2.gz QRDKGCSISRRPJQ-UHFFFAOYSA-N -1 0 188.179 -0.081 20 0 ABADRM O=C([O-])COC(=O)Cn1cccn1 1611483114 971076383 /nfs/dbraw/zinc/07/63/83/971076383.db2.gz ZELAVJCCKJZRIK-UHFFFAOYSA-N -1 0 184.151 -0.489 20 0 ABADRM O=C([O-])CCNC(=O)CC1COC1 1602016059 971123374 /nfs/dbraw/zinc/12/33/74/971123374.db2.gz SKQODJXDLGYWTH-UHFFFAOYSA-N -1 0 187.195 -0.386 20 0 ABADRM O=C([O-])CCN1CCn2nncc2C1 1602013955 971122542 /nfs/dbraw/zinc/12/25/42/971122542.db2.gz GYUWZSOPTQYSIC-UHFFFAOYSA-N -1 0 196.210 -0.432 20 0 ABADRM O=C([O-])CNC(=O)C1(F)CC1 1602063954 971131879 /nfs/dbraw/zinc/13/18/79/971131879.db2.gz ITIIIITTXCHLQY-UHFFFAOYSA-N -1 0 161.132 -0.311 20 0 ABADRM O=C([O-])CNC(=O)OCCF 1602071889 971135857 /nfs/dbraw/zinc/13/58/57/971135857.db2.gz AOYCWNLKICPWPA-UHFFFAOYSA-N -1 0 165.120 -0.233 20 0 ABADRM O=C([O-])COC(=O)c1cnccn1 1602075847 971137958 /nfs/dbraw/zinc/13/79/58/971137958.db2.gz UFYHPNWBUCWVKI-UHFFFAOYSA-N -1 0 182.135 -0.282 20 0 ABADRM O=C([O-])COC(=O)C1=CCOCC1 1602076601 971139848 /nfs/dbraw/zinc/13/98/48/971139848.db2.gz XVRMUZLCXIVFMK-UHFFFAOYSA-N -1 0 186.163 -0.039 20 0 ABADRM O=C([O-])COC(=O)Cc1ccon1 1602077171 971142380 /nfs/dbraw/zinc/14/23/80/971142380.db2.gz OYQSILPLVYQXEZ-UHFFFAOYSA-N -1 0 185.135 -0.155 20 0 ABADRM O=C([O-])COC(=O)CCn1ccnn1 1602077292 971143407 /nfs/dbraw/zinc/14/34/07/971143407.db2.gz SGLPHYWAEFQJOO-UHFFFAOYSA-N -1 0 199.166 -0.704 20 0 ABADRM O=C([O-])Cn1cc([C@@H]2CCOC2)nn1 1602160050 971157396 /nfs/dbraw/zinc/15/73/96/971157396.db2.gz FJWLYSDPLPQGJC-ZCFIWIBFSA-N -1 0 197.194 -0.133 20 0 ABADRM O=C([O-])Cn1cc([C@H]2CCOC2)nn1 1602159828 971157407 /nfs/dbraw/zinc/15/74/07/971157407.db2.gz FJWLYSDPLPQGJC-LURJTMIESA-N -1 0 197.194 -0.133 20 0 ABADRM O=C([O-])Cn1cnc2nccnc21 1602166558 971160467 /nfs/dbraw/zinc/16/04/67/971160467.db2.gz XTKAZRWWKOOGAT-UHFFFAOYSA-N -1 0 178.151 -0.089 20 0 ABADRM C=C=CCNC(=O)[C@](C)(OC)C(=O)[O-] 1602713200 971361273 /nfs/dbraw/zinc/36/12/73/971361273.db2.gz QUOIHOJYOYUYSO-VIFPVBQESA-N -1 0 199.206 -0.067 20 0 ABADRM C=C=CCNC(=O)[C@@](C)(OC)C(=O)[O-] 1602713199 971361605 /nfs/dbraw/zinc/36/16/05/971361605.db2.gz QUOIHOJYOYUYSO-SECBINFHSA-N -1 0 199.206 -0.067 20 0 ABADRM CC[C@H](C)C(=O)N[C@H](CO)C(=O)[O-] 22166513 1169060034 /nfs/dbraw/zinc/06/00/34/1169060034.db2.gz IDWJXOBJSKEQSA-NTSWFWBYSA-N -1 0 189.211 -0.406 20 0 ABADRM CC[C@@H](C)C(=O)N[C@H](CO)C(=O)[O-] 22166510 1169061209 /nfs/dbraw/zinc/06/12/09/1169061209.db2.gz IDWJXOBJSKEQSA-PHDIDXHHSA-N -1 0 189.211 -0.406 20 0 ABADRM CC(=O)C1(C(=O)N[C@H](C)C(=O)[O-])CC1 1602736761 971426789 /nfs/dbraw/zinc/42/67/89/971426789.db2.gz AGKVGVIYZJGIJS-RXMQYKEDSA-N -1 0 199.206 -0.055 20 0 ABADRM Cc1ccn(C)c(=O)c1-c1nnn[n-]1 95214355 1169125999 /nfs/dbraw/zinc/12/59/99/1169125999.db2.gz CZSJLSNLDSZOQU-UHFFFAOYSA-N -1 0 191.194 -0.126 20 0 ABADRM C=CCOCc1nnn[n-]1 95128957 1169126855 /nfs/dbraw/zinc/12/68/55/1169126855.db2.gz WDAJEFSNMHADKD-UHFFFAOYSA-N -1 0 140.146 -0.098 20 0 ABADRM CC(=O)OCc1nnn[n-]1 95133452 1169127376 /nfs/dbraw/zinc/12/73/76/1169127376.db2.gz UNHIAEYHNONSEU-UHFFFAOYSA-N -1 0 142.118 -0.737 20 0 ABADRM Cn1cccc(-c2nnn[n-]2)c1=O 95148637 1169127547 /nfs/dbraw/zinc/12/75/47/1169127547.db2.gz KYHAJJBFZZQWSZ-UHFFFAOYSA-N -1 0 177.167 -0.435 20 0 ABADRM CCn1cncc(-c2nnn[n-]2)c1=O 95178779 1169127950 /nfs/dbraw/zinc/12/79/50/1169127950.db2.gz CEKRSTMYJXIXOH-UHFFFAOYSA-N -1 0 192.182 -0.557 20 0 ABADRM COCCCOCc1nnn[n-]1 95316723 1169128910 /nfs/dbraw/zinc/12/89/10/1169128910.db2.gz QMDSSBYAAQXCSY-UHFFFAOYSA-N -1 0 172.188 -0.247 20 0 ABADRM Cn1ccn2ncc(-c3nnn[n-]3)c12 95216643 1169130008 /nfs/dbraw/zinc/13/00/08/1169130008.db2.gz WSEHZJRFJFTQOY-UHFFFAOYSA-N -1 0 189.182 -0.147 20 0 ABADRM CN(C)C(=O)CCCc1nnn[n-]1 95306122 1169130178 /nfs/dbraw/zinc/13/01/78/1169130178.db2.gz LIJFUNLHUFYFMJ-UHFFFAOYSA-N -1 0 183.215 -0.389 20 0 ABADRM Cn1cc([N+](=O)[O-])c(-c2nnn[n-]2)n1 95216225 1169130216 /nfs/dbraw/zinc/13/02/16/1169130216.db2.gz LIFAJYDRLWXYGO-UHFFFAOYSA-N -1 0 195.142 -0.492 20 0 ABADRM CCOCCOCc1nnn[n-]1 95302976 1169131082 /nfs/dbraw/zinc/13/10/82/1169131082.db2.gz LFAJGSUDDHFTFI-UHFFFAOYSA-N -1 0 172.188 -0.247 20 0 ABADRM CC(F)(F)C(=O)N[C@@H](CO)C(=O)[O-] 328366682 971466262 /nfs/dbraw/zinc/46/62/62/971466262.db2.gz RDSFHUZAWYRWEL-VKHMYHEASA-N -1 0 197.137 -0.797 20 0 ABADRM O=C(CO)[N-]OCC(F)F 306442749 673916684 /nfs/dbraw/zinc/91/66/84/673916684.db2.gz LIAUYBVEYHLGMQ-UHFFFAOYSA-N -1 0 155.100 -0.708 20 0 ABADRM CCO[N-]C(=O)[C@H]1CCN(C)C1=O 307443199 673920351 /nfs/dbraw/zinc/92/03/51/673920351.db2.gz BGKYVHFAWVCVLW-ZCFIWIBFSA-N -1 0 186.211 -0.468 20 0 ABADRM CCO[N-]C(=O)[C@@H]1CCN(C)C1=O 307443190 673920409 /nfs/dbraw/zinc/92/04/09/673920409.db2.gz BGKYVHFAWVCVLW-LURJTMIESA-N -1 0 186.211 -0.468 20 0 ABADRM CC(F)(F)C(=O)NC[C@H](O)C(=O)[O-] 328372388 971467847 /nfs/dbraw/zinc/46/78/47/971467847.db2.gz SNTCWPGEGXJKJH-VKHMYHEASA-N -1 0 197.137 -0.797 20 0 ABADRM O=C(NCC1CC1)c1cc(=O)[nH][n-]1 307727003 673922763 /nfs/dbraw/zinc/92/27/63/673922763.db2.gz CUFRHFUPJGPWEL-UHFFFAOYSA-N -1 0 181.195 -0.612 20 0 ABADRM Nc1cc(=O)[nH]c2c(C(=O)[O-])cnn12 238703059 673925084 /nfs/dbraw/zinc/92/50/84/673925084.db2.gz ODAUVYZKZOPAKJ-UHFFFAOYSA-N -1 0 194.150 -0.285 20 0 ABADRM CO[C@H](C)CC(=O)[N-]S(C)(=O)=O 308174306 673927295 /nfs/dbraw/zinc/92/72/95/673927295.db2.gz YJUFOXAPTNOYNP-RXMQYKEDSA-N -1 0 195.240 -0.513 20 0 ABADRM CO[C@@H](C)CC(=O)[N-]S(C)(=O)=O 308174308 673927628 /nfs/dbraw/zinc/92/76/28/673927628.db2.gz YJUFOXAPTNOYNP-YFKPBYRVSA-N -1 0 195.240 -0.513 20 0 ABADRM CNC(=O)C(=O)[N-]OCCC1CC1 308354239 673929151 /nfs/dbraw/zinc/92/91/51/673929151.db2.gz AFHDRQBKDWGXKP-UHFFFAOYSA-N -1 0 186.211 -0.420 20 0 ABADRM CN(C)C(=O)c1cc(=O)n(C)[n-]1 114050625 1169151021 /nfs/dbraw/zinc/15/10/21/1169151021.db2.gz CICHAQYMXUULST-UHFFFAOYSA-N -1 0 169.184 -0.173 20 0 ABADRM O=C1OCC[C@@H]1[N-]C(=O)C(F)(F)F 197482399 673934756 /nfs/dbraw/zinc/93/47/56/673934756.db2.gz GYQJCHTYZDUOOF-VKHMYHEASA-N -1 0 197.112 -0.020 20 0 ABADRM CS(=O)(=O)NCC1(C(=O)[O-])CC1 168591050 673939091 /nfs/dbraw/zinc/93/90/91/673939091.db2.gz CPAJZSMMJPZSQJ-UHFFFAOYSA-N -1 0 193.224 -0.600 20 0 ABADRM C=CC(=O)N[C@](C)(COC)C(=O)[O-] 328515190 971488288 /nfs/dbraw/zinc/48/82/88/971488288.db2.gz DJRQIDFIOZWGGG-MRVPVSSYSA-N -1 0 187.195 -0.222 20 0 ABADRM C=CC(=O)N[C@@](C)(COC)C(=O)[O-] 328515191 971488549 /nfs/dbraw/zinc/48/85/49/971488549.db2.gz DJRQIDFIOZWGGG-QMMMGPOBSA-N -1 0 187.195 -0.222 20 0 ABADRM CON(C)C(=O)C1(C(=O)[O-])CC1 307975091 673943984 /nfs/dbraw/zinc/94/39/84/673943984.db2.gz KGFYVGWSDNJPCB-UHFFFAOYSA-N -1 0 173.168 -0.129 20 0 ABADRM CC1(NC(=O)C(=O)[O-])CC1 122677944 1169163959 /nfs/dbraw/zinc/16/39/59/1169163959.db2.gz LXFUEMCYOSHOQS-UHFFFAOYSA-N -1 0 143.142 -0.260 20 0 ABADRM O=C(NCCCF)c1cc(=O)[nH][n-]1 308427119 673944920 /nfs/dbraw/zinc/94/49/20/673944920.db2.gz XRRUZBRTDYJQSD-UHFFFAOYSA-N -1 0 187.174 -0.662 20 0 ABADRM O=C([O-])CCNC(=O)c1ccncn1 82245018 673952313 /nfs/dbraw/zinc/95/23/13/673952313.db2.gz VVWHZFGHUQMTNX-UHFFFAOYSA-N -1 0 195.178 -0.319 20 0 ABADRM Cc1nocc1C(=O)NCC(=O)[O-] 82242822 673952429 /nfs/dbraw/zinc/95/24/29/673952429.db2.gz XKBLAFHYRFJFIU-UHFFFAOYSA-N -1 0 184.151 -0.203 20 0 ABADRM CO[N-]C(=O)[C@@]1(O)CCSC1 306786791 673955820 /nfs/dbraw/zinc/95/58/20/673955820.db2.gz LHNKNQWGIWBZFV-ZCFIWIBFSA-N -1 0 177.225 -0.468 20 0 ABADRM CO[N-]C(=O)[C@]1(O)CCSC1 306786789 673955860 /nfs/dbraw/zinc/95/58/60/673955860.db2.gz LHNKNQWGIWBZFV-LURJTMIESA-N -1 0 177.225 -0.468 20 0 ABADRM C[C@H](CNC(=O)[C@H](C)O)CC(=O)[O-] 909480200 673957325 /nfs/dbraw/zinc/95/73/25/673957325.db2.gz VIIZJGRHEZOAGT-WDSKDSINSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@H](O)C(=O)NC[C@H](C)CC(=O)[O-] 909480199 673957348 /nfs/dbraw/zinc/95/73/48/673957348.db2.gz VIIZJGRHEZOAGT-RITPCOANSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@H](O)C(=O)N[C@H](C)[C@@H](C)C(=O)[O-] 909646738 673959576 /nfs/dbraw/zinc/95/95/76/673959576.db2.gz CVRNZMMGHLJRPH-PBXRRBTRSA-N -1 0 189.211 -0.407 20 0 ABADRM C[C@H](NC(=O)CO)[C@H](C)C(=O)[O-] 909648296 673959297 /nfs/dbraw/zinc/95/92/97/673959297.db2.gz LWRGKXNMPGEKSE-WHFBIAKZSA-N -1 0 175.184 -0.796 20 0 ABADRM C[C@H](NC(=O)[C@@H](C)O)[C@H](C)C(=O)[O-] 909649295 673959427 /nfs/dbraw/zinc/95/94/27/673959427.db2.gz CVRNZMMGHLJRPH-HCWXCVPCSA-N -1 0 189.211 -0.407 20 0 ABADRM C[C@H](O)C(=O)N[C@H](C)[C@H](C)C(=O)[O-] 909646737 673959448 /nfs/dbraw/zinc/95/94/48/673959448.db2.gz CVRNZMMGHLJRPH-JKUQZMGJSA-N -1 0 189.211 -0.407 20 0 ABADRM C[C@@H](NC(=O)c1ncc[nH]1)C(=O)[O-] 149944493 673959481 /nfs/dbraw/zinc/95/94/81/673959481.db2.gz BUIQIFYWRQIRQE-SCSAIBSYSA-N -1 0 183.167 -0.387 20 0 ABADRM C[C@@H](O)C(=O)NCC1(C(=O)[O-])CC1 909641617 673959490 /nfs/dbraw/zinc/95/94/90/673959490.db2.gz CAVWCCRKHZLBEP-RXMQYKEDSA-N -1 0 187.195 -0.652 20 0 ABADRM C[C@H](O)C(=O)NCC1(C(=O)[O-])CC1 909641620 673959504 /nfs/dbraw/zinc/95/95/04/673959504.db2.gz CAVWCCRKHZLBEP-YFKPBYRVSA-N -1 0 187.195 -0.652 20 0 ABADRM C[C@H](C(=O)[O-])[C@@H](C)NC(=O)CO 909648293 673959506 /nfs/dbraw/zinc/95/95/06/673959506.db2.gz LWRGKXNMPGEKSE-CRCLSJGQSA-N -1 0 175.184 -0.796 20 0 ABADRM C[C@H](NC(=O)[C@@H](C)O)[C@@H](C)C(=O)[O-] 909649298 673959518 /nfs/dbraw/zinc/95/95/18/673959518.db2.gz CVRNZMMGHLJRPH-NGJCXOISSA-N -1 0 189.211 -0.407 20 0 ABADRM C[C@H](O)C(=O)N[C@@H](C)[C@H](C)C(=O)[O-] 909646741 673959529 /nfs/dbraw/zinc/95/95/29/673959529.db2.gz CVRNZMMGHLJRPH-ZLUOBGJFSA-N -1 0 189.211 -0.407 20 0 ABADRM C[C@@H](O)C(=O)N[C@H](C)[C@@H](C)C(=O)[O-] 909649296 673959530 /nfs/dbraw/zinc/95/95/30/673959530.db2.gz CVRNZMMGHLJRPH-HSUXUTPPSA-N -1 0 189.211 -0.407 20 0 ABADRM C[C@H](NC(=O)CO)[C@@H](C)C(=O)[O-] 909648295 673959563 /nfs/dbraw/zinc/95/95/63/673959563.db2.gz LWRGKXNMPGEKSE-UHNVWZDZSA-N -1 0 175.184 -0.796 20 0 ABADRM C[C@@H](NC(=O)CO)[C@@H](C)C(=O)[O-] 909648294 673959607 /nfs/dbraw/zinc/95/96/07/673959607.db2.gz LWRGKXNMPGEKSE-RFZPGFLSSA-N -1 0 175.184 -0.796 20 0 ABADRM C[C@H](C(=O)[O-])[C@@H](C)NC(=O)[C@@H](C)O 909649297 673959624 /nfs/dbraw/zinc/95/96/24/673959624.db2.gz CVRNZMMGHLJRPH-KVQBGUIXSA-N -1 0 189.211 -0.407 20 0 ABADRM C[C@H](O)C(=O)N[C@@H](C)[C@@H](C)C(=O)[O-] 909646739 673959645 /nfs/dbraw/zinc/95/96/45/673959645.db2.gz CVRNZMMGHLJRPH-SRQIZXRXSA-N -1 0 189.211 -0.407 20 0 ABADRM CO[C@@H]1CCN(C(=O)C(=O)[O-])C1 83916930 673963285 /nfs/dbraw/zinc/96/32/85/673963285.db2.gz UPKFNZMBEOWNPA-RXMQYKEDSA-N -1 0 173.168 -0.682 20 0 ABADRM CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)[O-] 167589813 673968066 /nfs/dbraw/zinc/96/80/66/673968066.db2.gz OXNBDTKGTGHILO-WDSKDSINSA-N -1 0 189.211 -0.407 20 0 ABADRM CC(C)[C@@H](O)C(=O)N[C@@H](C)C(=O)[O-] 167589705 673968128 /nfs/dbraw/zinc/96/81/28/673968128.db2.gz OXNBDTKGTGHILO-NTSWFWBYSA-N -1 0 189.211 -0.407 20 0 ABADRM CC(C)[C@H](O)C(=O)N[C@H](C)C(=O)[O-] 167590037 673968366 /nfs/dbraw/zinc/96/83/66/673968366.db2.gz OXNBDTKGTGHILO-RITPCOANSA-N -1 0 189.211 -0.407 20 0 ABADRM CC(C)[C@@H](O)C(=O)N[C@H](C)C(=O)[O-] 167589921 673968673 /nfs/dbraw/zinc/96/86/73/673968673.db2.gz OXNBDTKGTGHILO-PHDIDXHHSA-N -1 0 189.211 -0.407 20 0 ABADRM Cn1nnnc1NCC(C)(C)C(=O)[O-] 167908010 673969171 /nfs/dbraw/zinc/96/91/71/673969171.db2.gz VQWWVHGBNSNMSY-UHFFFAOYSA-N -1 0 199.214 -0.267 20 0 ABADRM O=C(NC1CCCC1)c1cc(=O)[nH][n-]1 169919540 673970551 /nfs/dbraw/zinc/97/05/51/673970551.db2.gz QCOGPKKJTQROSR-UHFFFAOYSA-N -1 0 195.222 -0.079 20 0 ABADRM CC(C)(C)NC(=O)c1cc(=O)[nH][n-]1 169919519 673970584 /nfs/dbraw/zinc/97/05/84/673970584.db2.gz KSQLSIJKTPSEGQ-UHFFFAOYSA-N -1 0 183.211 -0.223 20 0 ABADRM O=C(c1cc(=O)[nH][n-]1)N1CCCC1 169919510 673970595 /nfs/dbraw/zinc/97/05/95/673970595.db2.gz HNHHVISAOYBVOZ-UHFFFAOYSA-N -1 0 181.195 -0.515 20 0 ABADRM CCN(CC)C(=O)c1cc(=O)[nH][n-]1 169919516 673970618 /nfs/dbraw/zinc/97/06/18/673970618.db2.gz PCLZUFXZKRPLSB-UHFFFAOYSA-N -1 0 183.211 -0.269 20 0 ABADRM O=C(NC1CC1)c1cc(=O)[nH][n-]1 169919491 673970814 /nfs/dbraw/zinc/97/08/14/673970814.db2.gz VHBPDZMYGMJXPD-UHFFFAOYSA-N -1 0 167.168 -0.859 20 0 ABADRM CC[C@H](NC(C)=O)C(=O)[N-]OC 708890379 673977157 /nfs/dbraw/zinc/97/71/57/673977157.db2.gz SPIOEUHXLMTQPB-LURJTMIESA-N -1 0 174.200 -0.421 20 0 ABADRM CCCN(CC(=O)[O-])C(=O)CON 708814179 673991514 /nfs/dbraw/zinc/99/15/14/673991514.db2.gz VTVAOHQXUCPPHA-UHFFFAOYSA-N -1 0 190.199 -0.800 20 0 ABADRM CC(C)N(CC(=O)[O-])C(=O)CON 708815038 673991778 /nfs/dbraw/zinc/99/17/78/673991778.db2.gz YVDZDYGLAFXJJQ-UHFFFAOYSA-N -1 0 190.199 -0.802 20 0 ABADRM CCO[N-]C(=O)[C@@H](CC)NC(C)=O 708889211 673991990 /nfs/dbraw/zinc/99/19/90/673991990.db2.gz KCUGSTBQAABXEX-SSDOTTSWSA-N -1 0 188.227 -0.031 20 0 ABADRM C[C@H](CN(C)C(=O)CON)C(=O)[O-] 708729004 673991998 /nfs/dbraw/zinc/99/19/98/673991998.db2.gz BKTHXOSMOQLTRT-RXMQYKEDSA-N -1 0 190.199 -0.944 20 0 ABADRM C[C@@H](CN(C)C(=O)CON)C(=O)[O-] 708729006 673992025 /nfs/dbraw/zinc/99/20/25/673992025.db2.gz BKTHXOSMOQLTRT-YFKPBYRVSA-N -1 0 190.199 -0.944 20 0 ABADRM CC[C@@H](NC(C)=O)C(=O)[N-]OC 708890380 673992406 /nfs/dbraw/zinc/99/24/06/673992406.db2.gz SPIOEUHXLMTQPB-ZCFIWIBFSA-N -1 0 174.200 -0.421 20 0 ABADRM CCO[N-]C(=O)[C@H](CC)NC(C)=O 708889213 673992407 /nfs/dbraw/zinc/99/24/07/673992407.db2.gz KCUGSTBQAABXEX-ZETCQYMHSA-N -1 0 188.227 -0.031 20 0 ABADRM CO[C@@H]1C[C@H]1C(=O)N(C)CC(=O)[O-] 709675262 673993493 /nfs/dbraw/zinc/99/34/93/673993493.db2.gz MFBHFCDCJIZNFA-PHDIDXHHSA-N -1 0 187.195 -0.436 20 0 ABADRM CO[C@H](C(=O)[O-])C(=O)N(C)C1CC1 713288883 674013606 /nfs/dbraw/zinc/01/36/06/674013606.db2.gz DZYWZGYMVXGFEA-LURJTMIESA-N -1 0 187.195 -0.293 20 0 ABADRM C/C=C\CNC(=O)[C@H](OC)C(=O)[O-] 713259498 674013610 /nfs/dbraw/zinc/01/36/10/674013610.db2.gz LCDYINFZDANYJJ-SYDCGGLASA-N -1 0 187.195 -0.222 20 0 ABADRM CCNC(=O)[C@@H](OC)C(=O)[O-] 713289256 674013612 /nfs/dbraw/zinc/01/36/12/674013612.db2.gz HTSFFYQUZMDKIZ-SCSAIBSYSA-N -1 0 161.157 -0.778 20 0 ABADRM CC(C)=CCNC(=O)c1cc(=O)[nH][n-]1 792495681 674010376 /nfs/dbraw/zinc/01/03/76/674010376.db2.gz GALQESHMYINXMQ-UHFFFAOYSA-N -1 0 195.222 -0.055 20 0 ABADRM C/C=C\CNC(=O)[C@@H](OC)C(=O)[O-] 713259496 674013029 /nfs/dbraw/zinc/01/30/29/674013029.db2.gz LCDYINFZDANYJJ-KGJQDRRLSA-N -1 0 187.195 -0.222 20 0 ABADRM CO[C@@H](C(=O)[O-])C(=O)N[C@@H]1C[C@H]1C 713247407 674013033 /nfs/dbraw/zinc/01/30/33/674013033.db2.gz PEDLOWLNNCIEIK-HSUXUTPPSA-N -1 0 187.195 -0.389 20 0 ABADRM CO[C@@H](C(=O)[O-])C(=O)N(C)C(C)C 713189248 674013038 /nfs/dbraw/zinc/01/30/38/674013038.db2.gz MZLZLKRXGPSGDJ-ZCFIWIBFSA-N -1 0 189.211 -0.047 20 0 ABADRM CO[C@@H](C(=O)[O-])C(=O)NC1CCC1 713194239 674013147 /nfs/dbraw/zinc/01/31/47/674013147.db2.gz YVKRNCBYVOVJQR-ZCFIWIBFSA-N -1 0 187.195 -0.245 20 0 ABADRM CCN(CC)C(=O)[C@H](OC)C(=O)[O-] 713191454 674013203 /nfs/dbraw/zinc/01/32/03/674013203.db2.gz RYIILXIDVFBGLJ-LURJTMIESA-N -1 0 189.211 -0.046 20 0 ABADRM CO[C@H](C(=O)[O-])C(=O)NC1CCC1 713194238 674013207 /nfs/dbraw/zinc/01/32/07/674013207.db2.gz YVKRNCBYVOVJQR-LURJTMIESA-N -1 0 187.195 -0.245 20 0 ABADRM C/C=C/CNC(=O)[C@@H](OC)C(=O)[O-] 713259495 674013282 /nfs/dbraw/zinc/01/32/82/674013282.db2.gz LCDYINFZDANYJJ-FCJGRKLLSA-N -1 0 187.195 -0.222 20 0 ABADRM C/C=C/CNC(=O)[C@H](OC)C(=O)[O-] 713259499 674013322 /nfs/dbraw/zinc/01/33/22/674013322.db2.gz LCDYINFZDANYJJ-YUDCMIJISA-N -1 0 187.195 -0.222 20 0 ABADRM CCN(CC)C(=O)[C@@H](OC)C(=O)[O-] 713191458 674013329 /nfs/dbraw/zinc/01/33/29/674013329.db2.gz RYIILXIDVFBGLJ-ZCFIWIBFSA-N -1 0 189.211 -0.046 20 0 ABADRM CCN(C)C(=O)[C@@H](OC)C(=O)[O-] 713289250 674013365 /nfs/dbraw/zinc/01/33/65/674013365.db2.gz HSQNWEADPDQEFM-RXMQYKEDSA-N -1 0 175.184 -0.436 20 0 ABADRM CO[C@H](C(=O)[O-])C(=O)NC1CC1 713288882 674013373 /nfs/dbraw/zinc/01/33/73/674013373.db2.gz DWOYRNCTMFJJIP-YFKPBYRVSA-N -1 0 173.168 -0.635 20 0 ABADRM CO[C@@H](C(=O)[O-])C(=O)N(C)C1CC1 713288884 674013456 /nfs/dbraw/zinc/01/34/56/674013456.db2.gz DZYWZGYMVXGFEA-ZCFIWIBFSA-N -1 0 187.195 -0.293 20 0 ABADRM CCNC(=O)[C@H](OC)C(=O)[O-] 713289254 674013458 /nfs/dbraw/zinc/01/34/58/674013458.db2.gz HTSFFYQUZMDKIZ-BYPYZUCNSA-N -1 0 161.157 -0.778 20 0 ABADRM CCCNC(=O)[C@H](OC)C(=O)[O-] 713289336 674013406 /nfs/dbraw/zinc/01/34/06/674013406.db2.gz IUVFKTGFFLFGIC-YFKPBYRVSA-N -1 0 175.184 -0.388 20 0 ABADRM CO[C@H](C(=O)[O-])C(=O)N(C)C(C)C 713189223 674013416 /nfs/dbraw/zinc/01/34/16/674013416.db2.gz MZLZLKRXGPSGDJ-LURJTMIESA-N -1 0 189.211 -0.047 20 0 ABADRM CO[C@@H](C(=O)[O-])C(=O)NC1CC1 713288881 674013547 /nfs/dbraw/zinc/01/35/47/674013547.db2.gz DWOYRNCTMFJJIP-RXMQYKEDSA-N -1 0 173.168 -0.635 20 0 ABADRM CCCNC(=O)[C@@H](OC)C(=O)[O-] 713289333 674013559 /nfs/dbraw/zinc/01/35/59/674013559.db2.gz IUVFKTGFFLFGIC-RXMQYKEDSA-N -1 0 175.184 -0.388 20 0 ABADRM CCN(C)C(=O)[C@H](OC)C(=O)[O-] 713289252 674013641 /nfs/dbraw/zinc/01/36/41/674013641.db2.gz HSQNWEADPDQEFM-YFKPBYRVSA-N -1 0 175.184 -0.436 20 0 ABADRM CO[C@H](C(=O)[O-])C(=O)N[C@@H]1C[C@H]1C 713190279 674013669 /nfs/dbraw/zinc/01/36/69/674013669.db2.gz PEDLOWLNNCIEIK-PBXRRBTRSA-N -1 0 187.195 -0.389 20 0 ABADRM O=C([O-])[C@@H]1CC(F)(F)CN1CCO 713614369 674014077 /nfs/dbraw/zinc/01/40/77/674014077.db2.gz JHAOZRXRXJVRTE-YFKPBYRVSA-N -1 0 195.165 -0.227 20 0 ABADRM O=C([O-])C(=O)N1C[C@@H]2[C@H](C1)C2(F)F 715458331 674021295 /nfs/dbraw/zinc/02/12/95/674021295.db2.gz LRQWJNKOONKMOG-ZXZARUISSA-N -1 0 191.133 -0.206 20 0 ABADRM CO[C@H](C(=O)[O-])C(=O)N[C@@H]1CC12CC2 715701762 674021966 /nfs/dbraw/zinc/02/19/66/674021966.db2.gz YNLKNNGECVZRFM-RITPCOANSA-N -1 0 199.206 -0.245 20 0 ABADRM CO[C@@H](C(=O)[O-])C(=O)N[C@H]1CC12CC2 715701759 674022431 /nfs/dbraw/zinc/02/24/31/674022431.db2.gz YNLKNNGECVZRFM-NTSWFWBYSA-N -1 0 199.206 -0.245 20 0 ABADRM CO[C@@H](C(=O)[O-])C(=O)N[C@@H]1CC12CC2 715701760 674022459 /nfs/dbraw/zinc/02/24/59/674022459.db2.gz YNLKNNGECVZRFM-PHDIDXHHSA-N -1 0 199.206 -0.245 20 0 ABADRM CO[C@H](C(=O)[O-])C(=O)N[C@H]1CC12CC2 715701764 674022468 /nfs/dbraw/zinc/02/24/68/674022468.db2.gz YNLKNNGECVZRFM-WDSKDSINSA-N -1 0 199.206 -0.245 20 0 ABADRM CCC(=O)OCc1nnn[n-]1 149039553 1169248928 /nfs/dbraw/zinc/24/89/28/1169248928.db2.gz ZBOWUMZNSJEODZ-UHFFFAOYSA-N -1 0 156.145 -0.347 20 0 ABADRM O=C(Nc1nnn[n-]1)c1cccnn1 201303054 1430063337 /nfs/dbraw/zinc/06/33/37/1430063337.db2.gz VCBKZVDKZBOWSK-UHFFFAOYSA-N -1 0 191.154 -0.758 20 0 ABADRM CCN(OC)C(=O)CC(=O)[O-] 378942614 971587220 /nfs/dbraw/zinc/58/72/20/971587220.db2.gz JFHOKJXKDIXYNA-UHFFFAOYSA-N -1 0 161.157 -0.129 20 0 ABADRM CO[N-]C(=O)[C@@H](C)S(C)(=O)=O 156916237 1169258908 /nfs/dbraw/zinc/25/89/08/1169258908.db2.gz WPTBEXRAZRMNSB-SCSAIBSYSA-N -1 0 181.213 -0.903 20 0 ABADRM CO[N-]C(=O)[C@H](C)S(C)(=O)=O 156916098 1169259220 /nfs/dbraw/zinc/25/92/20/1169259220.db2.gz WPTBEXRAZRMNSB-BYPYZUCNSA-N -1 0 181.213 -0.903 20 0 ABADRM Nc1nc2c(CC(=O)[O-])cccn2n1 74270728 674044948 /nfs/dbraw/zinc/04/49/48/674044948.db2.gz GXHDPPXDQRWHJR-UHFFFAOYSA-N -1 0 192.178 -0.061 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)Nc1cnnn1C 1602808739 971594960 /nfs/dbraw/zinc/59/49/60/971594960.db2.gz DHXDULKDJNJBOS-BYPYZUCNSA-N -1 0 198.182 -0.526 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)Nc1cnnn1C 1602808741 971595239 /nfs/dbraw/zinc/59/52/39/971595239.db2.gz DHXDULKDJNJBOS-SCSAIBSYSA-N -1 0 198.182 -0.526 20 0 ABADRM O=C([O-])CCNC(=O)COC1CC1 717739595 674048992 /nfs/dbraw/zinc/04/89/92/674048992.db2.gz VUDGBPWMZOKPNR-UHFFFAOYSA-N -1 0 187.195 -0.244 20 0 ABADRM C[C@@H](NC(=O)COC1CC1)C(=O)[O-] 717736708 674050014 /nfs/dbraw/zinc/05/00/14/674050014.db2.gz HTWMFIXJSKJQTM-RXMQYKEDSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@H](NC(=O)COC1CC1)C(=O)[O-] 717736709 674050022 /nfs/dbraw/zinc/05/00/22/674050022.db2.gz HTWMFIXJSKJQTM-YFKPBYRVSA-N -1 0 187.195 -0.245 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)OCc1nc[nH]n1 1602810666 971600843 /nfs/dbraw/zinc/60/08/43/971600843.db2.gz QZTSJVIHDTXBGZ-BYPYZUCNSA-N -1 0 199.166 -0.431 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)OCc1nc[nH]n1 1602810667 971601144 /nfs/dbraw/zinc/60/11/44/971601144.db2.gz QZTSJVIHDTXBGZ-SCSAIBSYSA-N -1 0 199.166 -0.431 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)Nc1nncn1C 1602811255 971603598 /nfs/dbraw/zinc/60/35/98/971603598.db2.gz WMTFWGWACSBFGF-SCSAIBSYSA-N -1 0 198.182 -0.526 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)Nc1nncn1C 1602811254 971603641 /nfs/dbraw/zinc/60/36/41/971603641.db2.gz WMTFWGWACSBFGF-BYPYZUCNSA-N -1 0 198.182 -0.526 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)O[C@H]1CNOC1 1602814197 971607027 /nfs/dbraw/zinc/60/70/27/971607027.db2.gz GUFXYZBJFLVTRD-UHNVWZDZSA-N -1 0 189.167 -0.846 20 0 ABADRM CC(C)C(=O)[N-]S(=O)(=O)N(C)C 165728157 1169273125 /nfs/dbraw/zinc/27/31/25/1169273125.db2.gz COBGSAVIDFTAIK-UHFFFAOYSA-N -1 0 194.256 -0.435 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)O[C@H]1CNOC1 1602814198 971606812 /nfs/dbraw/zinc/60/68/12/971606812.db2.gz GUFXYZBJFLVTRD-WHFBIAKZSA-N -1 0 189.167 -0.846 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)N[C@@]12COC[C@@H]1C2 718049029 674058123 /nfs/dbraw/zinc/05/81/23/674058123.db2.gz MBYZDYLYRCXJAN-WATHFIQWSA-N -1 0 199.206 -0.388 20 0 ABADRM O=C([O-])CCC(=O)N[C@@]12COC[C@@H]1C2 717980403 674058207 /nfs/dbraw/zinc/05/82/07/674058207.db2.gz PYQVGOSWWHNKCY-RCOVLWMOSA-N -1 0 199.206 -0.244 20 0 ABADRM CCO[N-]C(=O)C1(O)CCOCC1 306373398 674072922 /nfs/dbraw/zinc/07/29/22/674072922.db2.gz SIMAPWNYQSDCLM-UHFFFAOYSA-N -1 0 189.211 -0.404 20 0 ABADRM Cn1[n-]nnc1=N[C@@H]1CC12CCC2 721169698 674077236 /nfs/dbraw/zinc/07/72/36/674077236.db2.gz NAZOBZHOJMVNKA-ZCFIWIBFSA-N -1 0 179.227 -0.014 20 0 ABADRM O=C(NCCF)[C@H]1C[C@H]1C(=O)[O-] 379327736 971633885 /nfs/dbraw/zinc/63/38/85/971633885.db2.gz MBOSYMBQBIACJI-CRCLSJGQSA-N -1 0 175.159 -0.207 20 0 ABADRM CCOCn1cnc(C(=O)[O-])n1 379313712 971634066 /nfs/dbraw/zinc/63/40/66/971634066.db2.gz JJKUJCCZYARBKK-UHFFFAOYSA-N -1 0 171.156 -0.030 20 0 ABADRM CCCOC(=O)NC[C@H](O)C(=O)[O-] 379364937 971635173 /nfs/dbraw/zinc/63/51/73/971635173.db2.gz IKWOMVYDAZXAJF-YFKPBYRVSA-N -1 0 191.183 -0.432 20 0 ABADRM C[C@H](NC(=O)CC(=O)[O-])C(C)(C)O 379416222 971635405 /nfs/dbraw/zinc/63/54/05/971635405.db2.gz RHNHXROLEMRWGN-YFKPBYRVSA-N -1 0 189.211 -0.263 20 0 ABADRM Cn1ncc(/C=C(\C#N)C(=O)[O-])n1 379398800 971635631 /nfs/dbraw/zinc/63/56/31/971635631.db2.gz ZYTFXMZRJUPUEJ-GORDUTHDSA-N -1 0 178.151 -0.193 20 0 ABADRM C[C@H](C(=O)[O-])N(C)Cc1cnn(C)n1 379540393 971641633 /nfs/dbraw/zinc/64/16/33/971641633.db2.gz OSCJTGPITJROEW-ZCFIWIBFSA-N -1 0 198.226 -0.280 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)Cc1cnn(C)n1 379540390 971641738 /nfs/dbraw/zinc/64/17/38/971641738.db2.gz OSCJTGPITJROEW-LURJTMIESA-N -1 0 198.226 -0.280 20 0 ABADRM O=C([O-])c1nccc(NCCCO)n1 379581910 971644710 /nfs/dbraw/zinc/64/47/10/971644710.db2.gz LGAJANCIZBWCFS-UHFFFAOYSA-N -1 0 197.194 -0.609 20 0 ABADRM C[C@@H](C(=O)[O-])n1cc(CON)nn1 1602830050 971647478 /nfs/dbraw/zinc/64/74/78/971647478.db2.gz GFNUSQFYAQHCIE-BYPYZUCNSA-N -1 0 186.171 -0.686 20 0 ABADRM C[C@H](C(=O)[O-])n1cc(CON)nn1 1602830051 971647680 /nfs/dbraw/zinc/64/76/80/971647680.db2.gz GFNUSQFYAQHCIE-SCSAIBSYSA-N -1 0 186.171 -0.686 20 0 ABADRM CC(C)(C(=O)[O-])C(=O)OCCO 1602836718 971662310 /nfs/dbraw/zinc/66/23/10/971662310.db2.gz HUJXKHPFAVRFBJ-UHFFFAOYSA-N -1 0 176.168 -0.367 20 0 ABADRM Cc1nc[nH]c1CNC(=O)CC(=O)[O-] 379936086 971665887 /nfs/dbraw/zinc/66/58/87/971665887.db2.gz VXINQGJAUIXWAD-UHFFFAOYSA-N -1 0 197.194 -0.191 20 0 ABADRM CS(=O)(=O)[N-]C(=O)C1CCC1 218561658 1169341847 /nfs/dbraw/zinc/34/18/47/1169341847.db2.gz DWHFAQFXBWQKIJ-UHFFFAOYSA-N -1 0 177.225 -0.138 20 0 ABADRM O=C([O-])CCC(=O)NCCCCO 221253297 1169349760 /nfs/dbraw/zinc/34/97/60/1169349760.db2.gz XCENLOSTUSXQQF-UHFFFAOYSA-N -1 0 189.211 -0.260 20 0 ABADRM CCN(CC(N)=O)[C@H](C)C(=O)[O-] 231822088 1169405673 /nfs/dbraw/zinc/40/56/73/1169405673.db2.gz WPYBZZBIGFFJKM-RXMQYKEDSA-N -1 0 174.200 -0.733 20 0 ABADRM CCN(CC(N)=O)[C@@H](C)C(=O)[O-] 231822085 1169406700 /nfs/dbraw/zinc/40/67/00/1169406700.db2.gz WPYBZZBIGFFJKM-YFKPBYRVSA-N -1 0 174.200 -0.733 20 0 ABADRM CCNC(=O)NCc1nc(=O)o[n-]1 306277179 1169470749 /nfs/dbraw/zinc/47/07/49/1169470749.db2.gz FKQCROTUDLAZHX-UHFFFAOYSA-N -1 0 186.171 -0.818 20 0 ABADRM CC(C)C(=O)NCc1nc(=O)o[n-]1 306330479 1169472237 /nfs/dbraw/zinc/47/22/37/1169472237.db2.gz PHGDZADHKPMUAI-UHFFFAOYSA-N -1 0 185.183 -0.365 20 0 ABADRM C/C=C/C(=O)NCc1nc(=O)o[n-]1 306334151 1169472276 /nfs/dbraw/zinc/47/22/76/1169472276.db2.gz FMVWTNOWVJFOGV-NSCUHMNNSA-N -1 0 183.167 -0.445 20 0 ABADRM O=C(NCC(F)F)c1nc(=O)[nH][n-]1 306377116 1169475048 /nfs/dbraw/zinc/47/50/48/1169475048.db2.gz MQAIZHYABPEBJR-UHFFFAOYSA-N -1 0 192.125 -0.907 20 0 ABADRM Cc1cc(=O)n(-c2nncn2C)[n-]1 306418340 1169478508 /nfs/dbraw/zinc/47/85/08/1169478508.db2.gz UZKIVASWDYCVTH-UHFFFAOYSA-N -1 0 179.183 -0.072 20 0 ABADRM O=C([O-])CC(=O)N[C@@H]1C=C[C@H](CO)C1 382305103 971807986 /nfs/dbraw/zinc/80/79/86/971807986.db2.gz ONSRJCKWLYQJOI-NKWVEPMBSA-N -1 0 199.206 -0.486 20 0 ABADRM O=c1nc(CSc2nc[nH]n2)[nH][n-]1 306578788 1169483980 /nfs/dbraw/zinc/48/39/80/1169483980.db2.gz WHFOUZCAXXZIBQ-UHFFFAOYSA-N -1 0 198.211 -0.492 20 0 ABADRM CNC(=O)C(=O)[N-]OC(C)(C)C 306684942 1169486167 /nfs/dbraw/zinc/48/61/67/1169486167.db2.gz BTTGGXWEKXMIHF-UHFFFAOYSA-N -1 0 174.200 -0.421 20 0 ABADRM CNC(=O)c1cc(=O)n(C)[n-]1 307064855 1169499148 /nfs/dbraw/zinc/49/91/48/1169499148.db2.gz IITWYKBFCIMUCY-UHFFFAOYSA-N -1 0 155.157 -0.515 20 0 ABADRM CCC(=O)NCc1nc(=O)o[n-]1 307157737 1169505253 /nfs/dbraw/zinc/50/52/53/1169505253.db2.gz YOBIJKJNVSETTE-UHFFFAOYSA-N -1 0 171.156 -0.611 20 0 ABADRM COC1(C)CN(C(=O)CC(=O)[O-])C1 382959899 971841606 /nfs/dbraw/zinc/84/16/06/971841606.db2.gz RUIJXTDEWVFPLZ-UHFFFAOYSA-N -1 0 187.195 -0.292 20 0 ABADRM CN(C)S(=O)(=O)[N-]C(=O)C1CC1 307376601 1169516082 /nfs/dbraw/zinc/51/60/82/1169516082.db2.gz WBVYRNMHQKTVNF-UHFFFAOYSA-N -1 0 192.240 -0.681 20 0 ABADRM CCOC1CN(C(=O)CC(=O)[O-])C1 383135898 971850445 /nfs/dbraw/zinc/85/04/45/971850445.db2.gz PMZOGBSRTPSHJI-UHFFFAOYSA-N -1 0 187.195 -0.292 20 0 ABADRM CO[N-]C(=O)[C@@H]1CCCN1C(N)=O 307564623 1169528225 /nfs/dbraw/zinc/52/82/25/1169528225.db2.gz BMEGPKPGHKCCGA-YFKPBYRVSA-N -1 0 187.199 -0.793 20 0 ABADRM CC(C)C(=O)NCc1n[nH]c(=O)[n-]1 307703583 1169537209 /nfs/dbraw/zinc/53/72/09/1169537209.db2.gz VUHHQXCWBYFORH-UHFFFAOYSA-N -1 0 184.199 -0.630 20 0 ABADRM CC(=O)N(C)Cc1n[n-]c(=O)o1 307703612 1169537410 /nfs/dbraw/zinc/53/74/10/1169537410.db2.gz RSRLYRZLQZTZAG-UHFFFAOYSA-N -1 0 171.156 -0.659 20 0 ABADRM CNC(=O)C1(C(=O)[N-]OC)CC1 307739878 1169540924 /nfs/dbraw/zinc/54/09/24/1169540924.db2.gz ZNDFUTAXHRQDID-UHFFFAOYSA-N -1 0 172.184 -0.810 20 0 ABADRM CCS(=O)(=O)CC(=O)[N-]OC 307735332 1169542089 /nfs/dbraw/zinc/54/20/89/1169542089.db2.gz XJAQTSKNLAMBRT-UHFFFAOYSA-N -1 0 181.213 -0.901 20 0 ABADRM O=C(NCc1nc(=O)o[n-]1)C(F)F 307741180 1169542666 /nfs/dbraw/zinc/54/26/66/1169542666.db2.gz IKBIJGBBBSDVKE-UHFFFAOYSA-N -1 0 193.109 -0.756 20 0 ABADRM CCO[N-]C(=O)C1(NC(N)=O)CC1 308248872 1169547191 /nfs/dbraw/zinc/54/71/91/1169547191.db2.gz APEDJVNFVMAOSJ-UHFFFAOYSA-N -1 0 187.199 -0.745 20 0 ABADRM CCN(CC)S(=O)(=O)[N-]C(C)=O 379330333 1169571283 /nfs/dbraw/zinc/57/12/83/1169571283.db2.gz ALNYUYTZDJRWOO-UHFFFAOYSA-N -1 0 194.256 -0.291 20 0 ABADRM CCC(=O)NCCc1n[n-]c(=N)o1 379358789 1169577265 /nfs/dbraw/zinc/57/72/65/1169577265.db2.gz WLPNFMUCUSIERX-UHFFFAOYSA-N -1 0 184.199 -0.449 20 0 ABADRM CC(=O)NCCCc1n[nH]c(=O)[n-]1 379402522 1169583353 /nfs/dbraw/zinc/58/33/53/1169583353.db2.gz NIEDRPNNJXIONN-UHFFFAOYSA-N -1 0 184.199 -0.421 20 0 ABADRM O=C([O-])CC(=O)NCC1=CCCOC1 379583833 1169590261 /nfs/dbraw/zinc/59/02/61/1169590261.db2.gz STBPDXGJPLOBQP-UHFFFAOYSA-N -1 0 199.206 -0.076 20 0 ABADRM COCCC(=O)N1CC[C@H]1C(=O)[O-] 384535931 971931510 /nfs/dbraw/zinc/93/15/10/971931510.db2.gz IMFVRDVTBCPVFZ-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM COCCC(=O)N1CC[C@@H]1C(=O)[O-] 384535936 971931523 /nfs/dbraw/zinc/93/15/23/971931523.db2.gz IMFVRDVTBCPVFZ-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM CCOCC(=O)N1CC[C@@H]1C(=O)[O-] 384542152 971932025 /nfs/dbraw/zinc/93/20/25/971932025.db2.gz OCEFLXIWLZOLJI-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM CCOCC(=O)N1CC[C@H]1C(=O)[O-] 384542151 971932158 /nfs/dbraw/zinc/93/21/58/971932158.db2.gz OCEFLXIWLZOLJI-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM CC(C)(O)C1CN(C(=O)C(=O)[O-])C1 1602954279 971932171 /nfs/dbraw/zinc/93/21/71/971932171.db2.gz BDVAZIJNZBHSSN-UHFFFAOYSA-N -1 0 187.195 -0.700 20 0 ABADRM CC[C@@H](NC(=O)c1cn[nH]n1)[C@H](C)O 387173180 1169615517 /nfs/dbraw/zinc/61/55/17/1169615517.db2.gz TZQLAIYWUWJFIC-NTSWFWBYSA-N -1 0 198.226 -0.306 20 0 ABADRM CC[C@@H](NC(=O)c1cn[nH]n1)[C@@H](C)O 387173181 1169616631 /nfs/dbraw/zinc/61/66/31/1169616631.db2.gz TZQLAIYWUWJFIC-PHDIDXHHSA-N -1 0 198.226 -0.306 20 0 ABADRM CC[C@H](NC(=O)c1cn[nH]n1)[C@H](C)O 387173184 1169616834 /nfs/dbraw/zinc/61/68/34/1169616834.db2.gz TZQLAIYWUWJFIC-WDSKDSINSA-N -1 0 198.226 -0.306 20 0 ABADRM CC[C@H](NC(=O)c1cn[nH]n1)[C@@H](C)O 387173183 1169617292 /nfs/dbraw/zinc/61/72/92/1169617292.db2.gz TZQLAIYWUWJFIC-RITPCOANSA-N -1 0 198.226 -0.306 20 0 ABADRM CSC=CC(=O)NCc1nnn[n-]1 388279231 1169621832 /nfs/dbraw/zinc/62/18/32/1169621832.db2.gz LCDRWKDUIAMVGH-NSCUHMNNSA-N -1 0 199.239 -0.307 20 0 ABADRM CSC=CC(=O)NCc1nnn[n-]1 388279229 1169622126 /nfs/dbraw/zinc/62/21/26/1169622126.db2.gz LCDRWKDUIAMVGH-IHWYPQMZSA-N -1 0 199.239 -0.307 20 0 ABADRM O=C([N-]OCCO)[C@@H]1CCCS1 388446272 1169626114 /nfs/dbraw/zinc/62/61/14/1169626114.db2.gz VTINICUJQAQIRI-LURJTMIESA-N -1 0 191.252 -0.078 20 0 ABADRM O=C([N-]OCCO)[C@H]1CCCS1 388446273 1169627023 /nfs/dbraw/zinc/62/70/23/1169627023.db2.gz VTINICUJQAQIRI-ZCFIWIBFSA-N -1 0 191.252 -0.078 20 0 ABADRM O=C(CO)[N-]OC[C@@H]1CCOC1 388483988 1169627354 /nfs/dbraw/zinc/62/73/54/1169627354.db2.gz XLCVDXKIJZSNTH-ZCFIWIBFSA-N -1 0 175.184 -0.937 20 0 ABADRM CNC(=O)C(=O)[N-]OCC(F)F 388447816 1169627523 /nfs/dbraw/zinc/62/75/23/1169627523.db2.gz WINHVRQJOAGHDG-UHFFFAOYSA-N -1 0 182.126 -0.955 20 0 ABADRM COC(=O)N(CCO)CC(=O)[O-] 388447182 1169627590 /nfs/dbraw/zinc/62/75/90/1169627590.db2.gz IALOOXXTAMXCFB-UHFFFAOYSA-N -1 0 177.156 -0.868 20 0 ABADRM O=C(CO)[N-]OC[C@H]1CCOC1 388483986 1169627598 /nfs/dbraw/zinc/62/75/98/1169627598.db2.gz XLCVDXKIJZSNTH-LURJTMIESA-N -1 0 175.184 -0.937 20 0 ABADRM CCCC(=O)NCCc1n[n-]c(=N)o1 389213403 1169637387 /nfs/dbraw/zinc/63/73/87/1169637387.db2.gz JMHJSOSAJVOENM-UHFFFAOYSA-N -1 0 198.226 -0.059 20 0 ABADRM C/C=C/C(=O)NCCc1n[n-]c(=N)o1 389317325 1169638190 /nfs/dbraw/zinc/63/81/90/1169638190.db2.gz QRBWLAFORMHVJX-NSCUHMNNSA-N -1 0 196.210 -0.283 20 0 ABADRM N=c1[n-]nc(CNC(=O)CC2CC2)o1 389293248 1169638738 /nfs/dbraw/zinc/63/87/38/1169638738.db2.gz IVYQUUMHOMRIMT-UHFFFAOYSA-N -1 0 196.210 -0.102 20 0 ABADRM C/C=C\C(=O)NCCc1n[n-]c(=N)o1 389317312 1169639586 /nfs/dbraw/zinc/63/95/86/1169639586.db2.gz QRBWLAFORMHVJX-IHWYPQMZSA-N -1 0 196.210 -0.283 20 0 ABADRM N=c1[n-]nc(CCNC(=O)C2CC2)o1 389320965 1169640275 /nfs/dbraw/zinc/64/02/75/1169640275.db2.gz RQWFLZUWOCJPME-UHFFFAOYSA-N -1 0 196.210 -0.449 20 0 ABADRM CN(CCCCO)C(=O)CC(=O)[O-] 385026605 971978269 /nfs/dbraw/zinc/97/82/69/971978269.db2.gz ZCURCEDWLFLSCW-UHFFFAOYSA-N -1 0 189.211 -0.308 20 0 ABADRM CC(C)[C@@](C)(CO)NC(=O)C(=O)[O-] 1602974005 971981819 /nfs/dbraw/zinc/98/18/19/971981819.db2.gz CAWPGUMECVPYDV-MRVPVSSYSA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)[C@](C)(CO)NC(=O)C(=O)[O-] 1602974006 971982160 /nfs/dbraw/zinc/98/21/60/971982160.db2.gz CAWPGUMECVPYDV-QMMMGPOBSA-N -1 0 189.211 -0.406 20 0 ABADRM Cn1[n-]nnc1=NCc1cnccn1 606263246 1169691670 /nfs/dbraw/zinc/69/16/70/1169691670.db2.gz HTEOAKAXHNEDBV-UHFFFAOYSA-N -1 0 191.198 -0.966 20 0 ABADRM CCCO[N-]C(=O)[C@@H]1CCC(=O)N1 686771333 1169699255 /nfs/dbraw/zinc/69/92/55/1169699255.db2.gz JGKQZFMPFWUHNV-LURJTMIESA-N -1 0 186.211 -0.277 20 0 ABADRM CCCO[N-]C(=O)CNC(C)=O 686767943 1169699291 /nfs/dbraw/zinc/69/92/91/1169699291.db2.gz NFRZZHMCYFOGEJ-UHFFFAOYSA-N -1 0 174.200 -0.420 20 0 ABADRM CCCO[N-]C(=O)CS(C)(=O)=O 686768463 1169699366 /nfs/dbraw/zinc/69/93/66/1169699366.db2.gz CEHZOYSJLINZHL-UHFFFAOYSA-N -1 0 195.240 -0.511 20 0 ABADRM CC(C)OC(=O)CN(C)CC(=O)[O-] 1603074470 972141024 /nfs/dbraw/zinc/14/10/24/972141024.db2.gz NBCJEWOTXWVHSV-UHFFFAOYSA-N -1 0 189.211 -0.046 20 0 ABADRM C/C=C\C(=O)NCC[C@H](O)C(=O)[O-] 388121601 972155928 /nfs/dbraw/zinc/15/59/28/972155928.db2.gz TXMDFXZCQAGRCG-GFNSNHMOSA-N -1 0 187.195 -0.486 20 0 ABADRM CC(CO)(CO)CSCC(=O)[O-] 388437436 972170945 /nfs/dbraw/zinc/17/09/45/972170945.db2.gz QNRIVZPEONKBTO-UHFFFAOYSA-N -1 0 194.252 -0.205 20 0 ABADRM Cn1cncc1CNC(=O)CC(=O)[O-] 388549370 972176250 /nfs/dbraw/zinc/17/62/50/972176250.db2.gz MFVQFRPMIAZGSU-UHFFFAOYSA-N -1 0 197.194 -0.489 20 0 ABADRM O=C([N-]N1CN=NC1=O)c1cocn1 1254448202 1169881985 /nfs/dbraw/zinc/88/19/85/1169881985.db2.gz OMIWLPMQLAWLJT-UHFFFAOYSA-N -1 0 195.138 -0.644 20 0 ABADRM Cc1nnc(CNC(=O)CC(=O)[O-])[nH]1 389210482 972211772 /nfs/dbraw/zinc/21/17/72/972211772.db2.gz ADUNDIWWYLILJN-UHFFFAOYSA-N -1 0 198.182 -0.796 20 0 ABADRM CN(C)C(=O)Cn1cnc(C(=O)[O-])n1 389237797 972214087 /nfs/dbraw/zinc/21/40/87/972214087.db2.gz WUODTYQFJXSHIO-UHFFFAOYSA-N -1 0 198.182 -0.936 20 0 ABADRM O=C(C=C1CCC1)NC[C@H](O)C(=O)[O-] 389320850 972218918 /nfs/dbraw/zinc/21/89/18/972218918.db2.gz RMUZTIDCBYKOJE-ZETCQYMHSA-N -1 0 199.206 -0.342 20 0 ABADRM C[C@H](CCCCO)NC(=O)C(=O)[O-] 1603142390 972234134 /nfs/dbraw/zinc/23/41/34/972234134.db2.gz PDPWCJLHYBZBDC-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM C[C@@H](CCCCO)NC(=O)C(=O)[O-] 1603142389 972233911 /nfs/dbraw/zinc/23/39/11/972233911.db2.gz PDPWCJLHYBZBDC-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM C[C@@H](CN(C)C(=O)CCO)C(=O)[O-] 1603149725 972245145 /nfs/dbraw/zinc/24/51/45/972245145.db2.gz BEGSOGPVTHYOMM-LURJTMIESA-N -1 0 189.211 -0.452 20 0 ABADRM C[C@H](CN(C)C(=O)CCO)C(=O)[O-] 1603149726 972245181 /nfs/dbraw/zinc/24/51/81/972245181.db2.gz BEGSOGPVTHYOMM-ZCFIWIBFSA-N -1 0 189.211 -0.452 20 0 ABADRM C[C@@H]1C[C@H]1C(=O)NCc1nc(=O)o[n-]1 1255574030 1169953096 /nfs/dbraw/zinc/95/30/96/1169953096.db2.gz MOLLUPGNQKGJTN-RFZPGFLSSA-N -1 0 197.194 -0.365 20 0 ABADRM C[C@@H](NC(=O)C(=O)[O-])C1(CO)CC1 1603211444 972326386 /nfs/dbraw/zinc/32/63/86/972326386.db2.gz ZZNFJPRQNBRRBR-RXMQYKEDSA-N -1 0 187.195 -0.652 20 0 ABADRM C[C@H](NC(=O)C(=O)[O-])C1(CO)CC1 1603211445 972326402 /nfs/dbraw/zinc/32/64/02/972326402.db2.gz ZZNFJPRQNBRRBR-YFKPBYRVSA-N -1 0 187.195 -0.652 20 0 ABADRM C[C@@H](N[C@H](C)c1nnnn1C)C(=O)[O-] 1603242705 972393170 /nfs/dbraw/zinc/39/31/70/972393170.db2.gz JCPVXRPAFMWINV-RFZPGFLSSA-N -1 0 199.214 -0.666 20 0 ABADRM C[C@H](N[C@H](C)c1nnnn1C)C(=O)[O-] 1603242706 972393192 /nfs/dbraw/zinc/39/31/92/972393192.db2.gz JCPVXRPAFMWINV-UHNVWZDZSA-N -1 0 199.214 -0.666 20 0 ABADRM C[C@H](N[C@H](C)C(=O)[O-])c1nnnn1C 1603242700 972393472 /nfs/dbraw/zinc/39/34/72/972393472.db2.gz JCPVXRPAFMWINV-CRCLSJGQSA-N -1 0 199.214 -0.666 20 0 ABADRM C[C@H](N[C@@H](C)c1nnnn1C)C(=O)[O-] 1603242708 972393484 /nfs/dbraw/zinc/39/34/84/972393484.db2.gz JCPVXRPAFMWINV-WHFBIAKZSA-N -1 0 199.214 -0.666 20 0 ABADRM C[C@@H](O)C(=O)Nc1n[nH]cc1C(=O)[O-] 1603263386 972449195 /nfs/dbraw/zinc/44/91/95/972449195.db2.gz ISWBWFHDUZQARP-GSVOUGTGSA-N -1 0 199.166 -0.573 20 0 ABADRM C[C@H](O)C(=O)Nc1n[nH]cc1C(=O)[O-] 1603263388 972449276 /nfs/dbraw/zinc/44/92/76/972449276.db2.gz ISWBWFHDUZQARP-VKHMYHEASA-N -1 0 199.166 -0.573 20 0 ABADRM C[C@H](O)CCc1cn(CC(=O)[O-])nn1 1603265570 972456265 /nfs/dbraw/zinc/45/62/65/972456265.db2.gz MQNZSYSKZGUNCM-LURJTMIESA-N -1 0 199.210 -0.324 20 0 ABADRM C[C@@H](O)CCc1cn(CC(=O)[O-])nn1 1603265571 972456486 /nfs/dbraw/zinc/45/64/86/972456486.db2.gz MQNZSYSKZGUNCM-ZCFIWIBFSA-N -1 0 199.210 -0.324 20 0 ABADRM C[C@H](OC(=O)[C@@H](C)C(=O)[O-])C(N)=O 1603268696 972469337 /nfs/dbraw/zinc/46/93/37/972469337.db2.gz MSDIJEGPEKXUAY-IMJSIDKUSA-N -1 0 189.167 -0.876 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)O[C@H](C)C(N)=O 1603268697 972469519 /nfs/dbraw/zinc/46/95/19/972469519.db2.gz MSDIJEGPEKXUAY-IUYQGCFVSA-N -1 0 189.167 -0.876 20 0 ABADRM C[C@H](OC(=O)[C@H](C)C(=O)[O-])C(N)=O 1603268695 972469577 /nfs/dbraw/zinc/46/95/77/972469577.db2.gz MSDIJEGPEKXUAY-DMTCNVIQSA-N -1 0 189.167 -0.876 20 0 ABADRM C[C@@H](OC(=O)[C@H](C)C(=O)[O-])C(N)=O 1603268698 972469672 /nfs/dbraw/zinc/46/96/72/972469672.db2.gz MSDIJEGPEKXUAY-QWWZWVQMSA-N -1 0 189.167 -0.876 20 0 ABADRM C[C@H](OC(=O)CCC(=O)[O-])C(N)=O 1603270869 972479753 /nfs/dbraw/zinc/47/97/53/972479753.db2.gz DXFGPZYAPVABCR-BYPYZUCNSA-N -1 0 189.167 -0.732 20 0 ABADRM C[C@@H](OC(=O)CCC(=O)[O-])C(N)=O 1603270871 972480318 /nfs/dbraw/zinc/48/03/18/972480318.db2.gz DXFGPZYAPVABCR-SCSAIBSYSA-N -1 0 189.167 -0.732 20 0 ABADRM CN(CC(=O)[O-])C(=O)CCF 1604102549 972507612 /nfs/dbraw/zinc/50/76/12/972507612.db2.gz MMKGWRVUFUPDPP-UHFFFAOYSA-N -1 0 163.148 -0.111 20 0 ABADRM CN(CC(=O)[O-])C(=O)COC(F)F 1604102675 972509307 /nfs/dbraw/zinc/50/93/07/972509307.db2.gz ZHTBUBLMRJYSIV-UHFFFAOYSA-N -1 0 197.137 -0.231 20 0 ABADRM CN(CC(=O)[O-])C(=O)[C@H]1CCC(=O)C1 1604102753 972509865 /nfs/dbraw/zinc/50/98/65/972509865.db2.gz IBJZPUVGNHYKBZ-LURJTMIESA-N -1 0 199.206 -0.101 20 0 ABADRM CN(CC(=O)[O-])C(=O)[C@@H]1CCC(=O)C1 1604102754 972510090 /nfs/dbraw/zinc/51/00/90/972510090.db2.gz IBJZPUVGNHYKBZ-ZCFIWIBFSA-N -1 0 199.206 -0.101 20 0 ABADRM CN(CC(=O)[O-])c1c[nH]c(=O)[nH]c1=O 1604122040 972521692 /nfs/dbraw/zinc/52/16/92/972521692.db2.gz YIYNGYJBDXAEBS-UHFFFAOYSA-N -1 0 199.166 -0.591 20 0 ABADRM CC1(C(=O)N2CC(C(=O)[O-])C2)COC1 1603290460 972546283 /nfs/dbraw/zinc/54/62/83/972546283.db2.gz NFHVUWQERZCWPJ-UHFFFAOYSA-N -1 0 199.206 -0.434 20 0 ABADRM C[C@H](NC(=O)[C@H]1CCC(=O)C1)C(=O)[O-] 1605041809 972653626 /nfs/dbraw/zinc/65/36/26/972653626.db2.gz AGGNLATWUNGPBH-WDSKDSINSA-N -1 0 199.206 -0.055 20 0 ABADRM C[C@H](NC(=O)[C@@H]1CCC(=O)C1)C(=O)[O-] 1605041808 972653697 /nfs/dbraw/zinc/65/36/97/972653697.db2.gz AGGNLATWUNGPBH-NTSWFWBYSA-N -1 0 199.206 -0.055 20 0 ABADRM C[C@H](N=c1nc[nH]n1C)C(=O)[O-] 1605049902 972664539 /nfs/dbraw/zinc/66/45/39/972664539.db2.gz GWZSQAGNVWFMTD-BYPYZUCNSA-N -1 0 170.172 -0.878 20 0 ABADRM O=C([O-])C(=O)COC(=O)c1cc[nH]c1 1605880565 972666579 /nfs/dbraw/zinc/66/65/79/972666579.db2.gz DJHVGWQOSSUMAK-UHFFFAOYSA-N -1 0 197.146 -0.175 20 0 ABADRM O=C([O-])C(=O)N1CCC2(CCO2)CC1 1605880570 972666621 /nfs/dbraw/zinc/66/66/21/972666621.db2.gz DRPLVOSHFSGDES-UHFFFAOYSA-N -1 0 199.206 -0.148 20 0 ABADRM C[C@H](OC(=O)c1ncn(C)n1)C(=O)[O-] 1605053689 972667167 /nfs/dbraw/zinc/66/71/67/972667167.db2.gz KEVIHRZVDDSXSG-BYPYZUCNSA-N -1 0 199.166 -0.555 20 0 ABADRM O=C([O-])C(=O)N1CC[C@](O)(C2CC2)C1 1605881011 972667855 /nfs/dbraw/zinc/66/78/55/972667855.db2.gz MSCUMQDFXOLIPJ-SECBINFHSA-N -1 0 199.206 -0.556 20 0 ABADRM O=C([O-])C(=O)N1CC[C@@](O)(C2CC2)C1 1605881012 972667900 /nfs/dbraw/zinc/66/79/00/972667900.db2.gz MSCUMQDFXOLIPJ-VIFPVBQESA-N -1 0 199.206 -0.556 20 0 ABADRM O=C([O-])C(=O)COc1cncnc1 1605880645 972668066 /nfs/dbraw/zinc/66/80/66/972668066.db2.gz IMXTZCICHKKABQ-UHFFFAOYSA-N -1 0 182.135 -0.491 20 0 ABADRM O=C([O-])C(=O)N1CC2(C1)CC2(F)F 1605881025 972669103 /nfs/dbraw/zinc/66/91/03/972669103.db2.gz NMRFRMMECAPSIP-UHFFFAOYSA-N -1 0 191.133 -0.061 20 0 ABADRM O=C([O-])C(=O)N1CCn2cncc2C1 1605885558 972675154 /nfs/dbraw/zinc/67/51/54/972675154.db2.gz AHAXAAUKEMTBIE-UHFFFAOYSA-N -1 0 195.178 -0.690 20 0 ABADRM O=C([O-])C(=O)NC(CF)CF 1605885926 972677802 /nfs/dbraw/zinc/67/78/02/972677802.db2.gz KURMKDDZDRJJDM-UHFFFAOYSA-N -1 0 167.111 -0.505 20 0 ABADRM O=C([O-])C(=O)N[C@@H]1CCn2ccnc21 1605886310 972680775 /nfs/dbraw/zinc/68/07/75/972680775.db2.gz XACROFGPGMXXIQ-RXMQYKEDSA-N -1 0 195.178 -0.471 20 0 ABADRM O=C([O-])C(=O)N[C@H]1CCn2ccnc21 1605886312 972681099 /nfs/dbraw/zinc/68/10/99/972681099.db2.gz XACROFGPGMXXIQ-YFKPBYRVSA-N -1 0 195.178 -0.471 20 0 ABADRM O=C([O-])C(=O)N1CC[C@@H]2CC[C@@H](O)[C@@H]21 1605886185 972681107 /nfs/dbraw/zinc/68/11/07/972681107.db2.gz SINZSVSSDTYISK-RRKCRQDMSA-N -1 0 199.206 -0.557 20 0 ABADRM O=C([O-])C(=O)N1CCO[C@@H](CF)C1 1605886368 972682397 /nfs/dbraw/zinc/68/23/97/972682397.db2.gz ZXLNRGWGTOYAPC-YFKPBYRVSA-N -1 0 191.158 -0.732 20 0 ABADRM O=C([O-])C(=O)N1CCO[C@H](CF)C1 1605886363 972682548 /nfs/dbraw/zinc/68/25/48/972682548.db2.gz ZXLNRGWGTOYAPC-RXMQYKEDSA-N -1 0 191.158 -0.732 20 0 ABADRM O=C([O-])C(=O)NCCC1(CO)CC1 1605891239 972685517 /nfs/dbraw/zinc/68/55/17/972685517.db2.gz MAAWKQNWIGFMRF-UHFFFAOYSA-N -1 0 187.195 -0.650 20 0 ABADRM O=C([O-])C(=O)N[C@]12CCC[C@H]1OCC2 1605891277 972686373 /nfs/dbraw/zinc/68/63/73/972686373.db2.gz NUECWXFWTQPVBO-MUWHJKNJSA-N -1 0 199.206 -0.101 20 0 ABADRM O=C([O-])[C@@H](C(=O)N1CC(O)C1)C1CC1 1605891402 972687828 /nfs/dbraw/zinc/68/78/28/972687828.db2.gz RMAXMRLZWYKRDN-SSDOTTSWSA-N -1 0 199.206 -0.700 20 0 ABADRM O=C([O-])[C@H](C(=O)N1CC(O)C1)C1CC1 1605891403 972687917 /nfs/dbraw/zinc/68/79/17/972687917.db2.gz RMAXMRLZWYKRDN-ZETCQYMHSA-N -1 0 199.206 -0.700 20 0 ABADRM Cc1[nH]ncc1C(=O)OCC(=O)[O-] 1605065827 972687994 /nfs/dbraw/zinc/68/79/94/972687994.db2.gz PDXGIIWIMCJANT-UHFFFAOYSA-N -1 0 184.151 -0.040 20 0 ABADRM CC1(C)CNC(=O)CN1CC(=O)[O-] 1603334240 972702886 /nfs/dbraw/zinc/70/28/86/972702886.db2.gz RSJNQFHQDJNCSH-UHFFFAOYSA-N -1 0 186.211 -0.719 20 0 ABADRM O=C([O-])[C@H](C(=O)NCCO)C1CC1 1605897846 972704708 /nfs/dbraw/zinc/70/47/08/972704708.db2.gz BYABLFXWUMHMDP-LURJTMIESA-N -1 0 187.195 -0.794 20 0 ABADRM O=C([O-])[C@@H](C(=O)NCCO)C1CC1 1605897847 972705222 /nfs/dbraw/zinc/70/52/22/972705222.db2.gz BYABLFXWUMHMDP-ZCFIWIBFSA-N -1 0 187.195 -0.794 20 0 ABADRM CC1(O)CC(C(=O)NCC(=O)[O-])C1 1603347595 972757613 /nfs/dbraw/zinc/75/76/13/972757613.db2.gz LTYUVXJMLDIZPB-UHFFFAOYSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C([O-])C1(C(=O)N2CC(CO)C2)CC1 1605910380 972772453 /nfs/dbraw/zinc/77/24/53/972772453.db2.gz SVSYWFJVTGYLPN-UHFFFAOYSA-N -1 0 199.206 -0.698 20 0 ABADRM CNC(=S)NCCOCC(=O)[O-] 1604248898 972774896 /nfs/dbraw/zinc/77/48/96/972774896.db2.gz BLPOFGQWWUNQPL-UHFFFAOYSA-N -1 0 192.240 -0.819 20 0 ABADRM CC1=NO[C@H](CNC(=O)C(=O)[O-])C1 1603352591 972777926 /nfs/dbraw/zinc/77/79/26/972777926.db2.gz USVHGHHNBXFLHG-YFKPBYRVSA-N -1 0 186.167 -0.648 20 0 ABADRM CC1=NO[C@@H](CNC(=O)C(=O)[O-])C1 1603352587 972778010 /nfs/dbraw/zinc/77/80/10/972778010.db2.gz USVHGHHNBXFLHG-RXMQYKEDSA-N -1 0 186.167 -0.648 20 0 ABADRM O=C([O-])C1(C(=O)N2CC[C@@H]2CO)CC1 1605912253 972782139 /nfs/dbraw/zinc/78/21/39/972782139.db2.gz KZHPBBRFYJPLKT-ZCFIWIBFSA-N -1 0 199.206 -0.556 20 0 ABADRM O=C([O-])C1(C(=O)N2CC[C@H]2CO)CC1 1605912252 972782180 /nfs/dbraw/zinc/78/21/80/972782180.db2.gz KZHPBBRFYJPLKT-LURJTMIESA-N -1 0 199.206 -0.556 20 0 ABADRM C[C@@H]1CC(=O)NN1CCC(=O)[O-] 1603354036 972784910 /nfs/dbraw/zinc/78/49/10/972784910.db2.gz DTEYSQSNBDPCHN-RXMQYKEDSA-N -1 0 172.184 -0.414 20 0 ABADRM C[C@H]1CC(=O)NN1CCC(=O)[O-] 1603354037 972785004 /nfs/dbraw/zinc/78/50/04/972785004.db2.gz DTEYSQSNBDPCHN-YFKPBYRVSA-N -1 0 172.184 -0.414 20 0 ABADRM O=C([O-])CC(=O)N1CC(O)(C2CC2)C1 395295427 972785352 /nfs/dbraw/zinc/78/53/52/972785352.db2.gz NBSZAFUSSMPCNX-UHFFFAOYSA-N -1 0 199.206 -0.556 20 0 ABADRM O=C([O-])C1(C(=O)NCC2COC2)CC1 1605925555 972839405 /nfs/dbraw/zinc/83/94/05/972839405.db2.gz PUMCWAKNQWYOIL-UHFFFAOYSA-N -1 0 199.206 -0.386 20 0 ABADRM O=C([O-])C1(C(=O)N[C@H]2C[C@H](O)C2)CC1 1605934987 972868759 /nfs/dbraw/zinc/86/87/59/972868759.db2.gz UNTOGUGARZGNQD-IZLXSQMJSA-N -1 0 199.206 -0.509 20 0 ABADRM O=C([O-])CC(=O)NCC1=CCOCC1 397622446 973011258 /nfs/dbraw/zinc/01/12/58/973011258.db2.gz HGJVODAFAUCZDL-UHFFFAOYSA-N -1 0 199.206 -0.076 20 0 ABADRM O=C([O-])C1CC(N[C@H]2CCOC2=O)C1 1605983880 973026220 /nfs/dbraw/zinc/02/62/20/973026220.db2.gz PGPSJRWRJAAVHQ-AHXFUIDQSA-N -1 0 199.206 -0.245 20 0 ABADRM C[C@@H](NC(=O)CC(=O)[O-])c1ncon1 397848837 973028025 /nfs/dbraw/zinc/02/80/25/973028025.db2.gz GGJKDBLGRFOBEQ-SCSAIBSYSA-N -1 0 199.166 -0.279 20 0 ABADRM C[C@H](NC(=O)CC(=O)[O-])c1ncon1 397848836 973028054 /nfs/dbraw/zinc/02/80/54/973028054.db2.gz GGJKDBLGRFOBEQ-BYPYZUCNSA-N -1 0 199.166 -0.279 20 0 ABADRM CC[C@@H](NCc1nnn(C)n1)C(=O)[O-] 398097631 973068070 /nfs/dbraw/zinc/06/80/70/973068070.db2.gz RFOFKGSUDLHSKJ-RXMQYKEDSA-N -1 0 199.214 -0.837 20 0 ABADRM CC[C@H](NCc1nnn(C)n1)C(=O)[O-] 398097632 973068320 /nfs/dbraw/zinc/06/83/20/973068320.db2.gz RFOFKGSUDLHSKJ-YFKPBYRVSA-N -1 0 199.214 -0.837 20 0 ABADRM C[C@](O)(C(=O)OCC(=O)[O-])C1CC1 1604366998 973069206 /nfs/dbraw/zinc/06/92/06/973069206.db2.gz ILVFPDSUSGUIRR-MRVPVSSYSA-N -1 0 188.179 -0.225 20 0 ABADRM C[C@@](O)(C(=O)OCC(=O)[O-])C1CC1 1604367000 973069530 /nfs/dbraw/zinc/06/95/30/973069530.db2.gz ILVFPDSUSGUIRR-QMMMGPOBSA-N -1 0 188.179 -0.225 20 0 ABADRM CCCC(=O)NC[C@H](O)CC(=O)[O-] 398366821 973128060 /nfs/dbraw/zinc/12/80/60/973128060.db2.gz HVSHVRBQAKBXAR-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM CCCC(=O)NC[C@@H](O)CC(=O)[O-] 398366816 973128219 /nfs/dbraw/zinc/12/82/19/973128219.db2.gz HVSHVRBQAKBXAR-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM O=C([O-])C[C@H](O)CNC(=O)C1CC1 398378475 973130667 /nfs/dbraw/zinc/13/06/67/973130667.db2.gz MEMFZYONTPSKLE-LURJTMIESA-N -1 0 187.195 -0.652 20 0 ABADRM CCC(=O)NC[C@@H](O)CC(=O)[O-] 398383308 973131185 /nfs/dbraw/zinc/13/11/85/973131185.db2.gz OBZLDXZSPSZACI-YFKPBYRVSA-N -1 0 175.184 -0.652 20 0 ABADRM O=C([O-])C[C@@H](O)CNC(=O)C1CC1 398378476 973131207 /nfs/dbraw/zinc/13/12/07/973131207.db2.gz MEMFZYONTPSKLE-ZCFIWIBFSA-N -1 0 187.195 -0.652 20 0 ABADRM CCC(=O)NC[C@H](O)CC(=O)[O-] 398383302 973131304 /nfs/dbraw/zinc/13/13/04/973131304.db2.gz OBZLDXZSPSZACI-RXMQYKEDSA-N -1 0 175.184 -0.652 20 0 ABADRM C/C=C/C(=O)NC[C@H](O)CC(=O)[O-] 398385735 973132206 /nfs/dbraw/zinc/13/22/06/973132206.db2.gz OWJMHGNECKYLFC-YRFDSLTASA-N -1 0 187.195 -0.486 20 0 ABADRM C/C=C/C(=O)NC[C@@H](O)CC(=O)[O-] 398385732 973132144 /nfs/dbraw/zinc/13/21/44/973132144.db2.gz OWJMHGNECKYLFC-SZKDQXIBSA-N -1 0 187.195 -0.486 20 0 ABADRM C/C=C\C(=O)NC[C@@H](O)CC(=O)[O-] 398385731 973132230 /nfs/dbraw/zinc/13/22/30/973132230.db2.gz OWJMHGNECKYLFC-GFNSNHMOSA-N -1 0 187.195 -0.486 20 0 ABADRM C/C=C\C(=O)NC[C@H](O)CC(=O)[O-] 398385733 973132326 /nfs/dbraw/zinc/13/23/26/973132326.db2.gz OWJMHGNECKYLFC-VROIDLATSA-N -1 0 187.195 -0.486 20 0 ABADRM O=C([O-])C[C@H](O)CNC(=O)C(F)F 398401222 973136186 /nfs/dbraw/zinc/13/61/86/973136186.db2.gz WLVQLTLDDHHPTK-VKHMYHEASA-N -1 0 197.137 -0.797 20 0 ABADRM O=C([O-])C[C@@H](O)CNC(=O)C(F)F 398401219 973136373 /nfs/dbraw/zinc/13/63/73/973136373.db2.gz WLVQLTLDDHHPTK-GSVOUGTGSA-N -1 0 197.137 -0.797 20 0 ABADRM CO[C@H](C(=O)[O-])C(=O)OCCCO 1604444463 973252479 /nfs/dbraw/zinc/25/24/79/973252479.db2.gz ADLJBDYBODZFAL-RXMQYKEDSA-N -1 0 192.167 -0.988 20 0 ABADRM CO[C@@H](C(=O)[O-])C(=O)OCCCO 1604444480 973252672 /nfs/dbraw/zinc/25/26/72/973252672.db2.gz ADLJBDYBODZFAL-YFKPBYRVSA-N -1 0 192.167 -0.988 20 0 ABADRM O=C([O-])CCC(=O)N1C[C@H]2C[C@@]2(O)C1 1606097895 973272650 /nfs/dbraw/zinc/27/26/50/973272650.db2.gz OYFNJMVYCCUBCV-HZGVNTEJSA-N -1 0 199.206 -0.556 20 0 ABADRM O=C([O-])CCC(=O)N1C[C@@H]2C[C@]2(O)C1 1606097899 973272700 /nfs/dbraw/zinc/27/27/00/973272700.db2.gz OYFNJMVYCCUBCV-RCOVLWMOSA-N -1 0 199.206 -0.556 20 0 ABADRM O=C([O-])CCC(=O)N[C@H]1C[C@@H](O)C1 1606101618 973277647 /nfs/dbraw/zinc/27/76/47/973277647.db2.gz CHMBQULZDKZATP-OLQVQODUSA-N -1 0 187.195 -0.509 20 0 ABADRM O=C([O-])CCC(=O)N[C@@H]1[C@H]2COC[C@H]21 1606101656 973279121 /nfs/dbraw/zinc/27/91/21/973279121.db2.gz INEKJEMCYIVQKZ-KPCSLPGQSA-N -1 0 199.206 -0.388 20 0 ABADRM CO[C@@](C)(C(=O)[O-])C(=O)N(C)C#N 1604451471 973282721 /nfs/dbraw/zinc/28/27/21/973282721.db2.gz VJDIKQMISJNNQW-SSDOTTSWSA-N -1 0 186.167 -0.584 20 0 ABADRM O=C([O-])CCC(=O)O[C@H]1CNOC1 1606103480 973282900 /nfs/dbraw/zinc/28/29/00/973282900.db2.gz HKIBYSAUYKSXAE-YFKPBYRVSA-N -1 0 189.167 -0.702 20 0 ABADRM CO[C@](C)(C(=O)[O-])C(=O)N(C)C#N 1604451472 973282959 /nfs/dbraw/zinc/28/29/59/973282959.db2.gz VJDIKQMISJNNQW-ZETCQYMHSA-N -1 0 186.167 -0.584 20 0 ABADRM O=C([O-])CCC(=O)Nn1ccnn1 1606103672 973283918 /nfs/dbraw/zinc/28/39/18/973283918.db2.gz LSVDHMYGUAAEFS-UHFFFAOYSA-N -1 0 184.155 -0.787 20 0 ABADRM CO[C@](C)(C(=O)[O-])C(=O)N1CCC1 1604451633 973284447 /nfs/dbraw/zinc/28/44/47/973284447.db2.gz XAZVXSMRWZGSNY-QMMMGPOBSA-N -1 0 187.195 -0.292 20 0 ABADRM CO[C@@](C)(C(=O)[O-])C(=O)N1CCC1 1604451632 973284530 /nfs/dbraw/zinc/28/45/30/973284530.db2.gz XAZVXSMRWZGSNY-MRVPVSSYSA-N -1 0 187.195 -0.292 20 0 ABADRM Cc1ccnn1CC(=O)OCC(=O)[O-] 1605367423 973310592 /nfs/dbraw/zinc/31/05/92/973310592.db2.gz ZBZRLTKCIRLROD-UHFFFAOYSA-N -1 0 198.178 -0.181 20 0 ABADRM CO[C@](C)(C(=O)[O-])C(=O)OCCF 1604463816 973325908 /nfs/dbraw/zinc/32/59/08/973325908.db2.gz YVXBBSABMXKQLO-SSDOTTSWSA-N -1 0 194.158 -0.011 20 0 ABADRM CO[C@@](C)(C(=O)[O-])C(=O)OCCF 1604463820 973326309 /nfs/dbraw/zinc/32/63/09/973326309.db2.gz YVXBBSABMXKQLO-ZETCQYMHSA-N -1 0 194.158 -0.011 20 0 ABADRM COC(OC)[C@H](C)NC(=O)C(=O)[O-] 1604479961 973368371 /nfs/dbraw/zinc/36/83/71/973368371.db2.gz DJSDCLIIYBXHNN-BYPYZUCNSA-N -1 0 191.183 -0.805 20 0 ABADRM COC(OC)[C@@H](C)NC(=O)C(=O)[O-] 1604479966 973368580 /nfs/dbraw/zinc/36/85/80/973368580.db2.gz DJSDCLIIYBXHNN-SCSAIBSYSA-N -1 0 191.183 -0.805 20 0 ABADRM Cc1nn[nH]c1C(=O)N[C@@H](C)C(=O)[O-] 1605394520 973371807 /nfs/dbraw/zinc/37/18/07/973371807.db2.gz SAUFZKFUVGIPTM-BYPYZUCNSA-N -1 0 198.182 -0.684 20 0 ABADRM Cc1nn[nH]c1C(=O)NCCC(=O)[O-] 1605394689 973371920 /nfs/dbraw/zinc/37/19/20/973371920.db2.gz YLLYDOXGWOXKJL-UHFFFAOYSA-N -1 0 198.182 -0.682 20 0 ABADRM COC(OC)C(=O)N(C)CC(=O)[O-] 1604480901 973376534 /nfs/dbraw/zinc/37/65/34/973376534.db2.gz PEVCHLJCMOFPBI-UHFFFAOYSA-N -1 0 191.183 -0.852 20 0 ABADRM CCC(=O)N1CCN(CC(=O)[O-])C1 1603485762 973400629 /nfs/dbraw/zinc/40/06/29/973400629.db2.gz DLNTUMSDZUAEGM-UHFFFAOYSA-N -1 0 186.211 -0.417 20 0 ABADRM CCC(=O)OCC(=O)C(=O)[O-] 1603486213 973408263 /nfs/dbraw/zinc/40/82/63/973408263.db2.gz GWPSPVZONBGXFK-UHFFFAOYSA-N -1 0 160.125 -0.407 20 0 ABADRM CO[C@H]1CN(CC(=O)[O-])CCO1 1604504996 973430687 /nfs/dbraw/zinc/43/06/87/973430687.db2.gz LMLVYZKSCBULRT-SSDOTTSWSA-N -1 0 175.184 -0.624 20 0 ABADRM CO[C@@H]1CN(CC(=O)[O-])CCO1 1604504997 973430861 /nfs/dbraw/zinc/43/08/61/973430861.db2.gz LMLVYZKSCBULRT-ZETCQYMHSA-N -1 0 175.184 -0.624 20 0 ABADRM O=C([O-])CCNC(=O)[C@@H]1CCC(=O)C1 1606190297 973437234 /nfs/dbraw/zinc/43/72/34/973437234.db2.gz LZZZPBQHFWYHAZ-ZCFIWIBFSA-N -1 0 199.206 -0.054 20 0 ABADRM O=C([O-])CCNC(=O)[C@H]1CCC(=O)C1 1606190296 973437698 /nfs/dbraw/zinc/43/76/98/973437698.db2.gz LZZZPBQHFWYHAZ-LURJTMIESA-N -1 0 199.206 -0.054 20 0 ABADRM O=C([O-])CCNC(=O)N1CCCO1 1606192429 973443736 /nfs/dbraw/zinc/44/37/36/973443736.db2.gz KZCUETNZJHROAN-UHFFFAOYSA-N -1 0 188.183 -0.192 20 0 ABADRM O=C([O-])CCNC(=O)COC(F)F 1606192615 973444747 /nfs/dbraw/zinc/44/47/47/973444747.db2.gz UJRZKHULPOQFDF-UHFFFAOYSA-N -1 0 197.137 -0.184 20 0 ABADRM CC[C@@](C)(O)C(=O)N(C)CC(=O)[O-] 1603508310 973491598 /nfs/dbraw/zinc/49/15/98/973491598.db2.gz LYHAVMMSSHMWDQ-MRVPVSSYSA-N -1 0 189.211 -0.310 20 0 ABADRM CC[C@](C)(O)C(=O)N(C)CC(=O)[O-] 1603508311 973491810 /nfs/dbraw/zinc/49/18/10/973491810.db2.gz LYHAVMMSSHMWDQ-QMMMGPOBSA-N -1 0 189.211 -0.310 20 0 ABADRM O=C([O-])CN1CC[C@@](F)(CO)C1 1606231455 973493278 /nfs/dbraw/zinc/49/32/78/973493278.db2.gz JAHMZBKNXJRXSB-ZETCQYMHSA-N -1 0 177.175 -0.523 20 0 ABADRM O=C([O-])CN1CC[C@](F)(CO)C1 1606231453 973493727 /nfs/dbraw/zinc/49/37/27/973493727.db2.gz JAHMZBKNXJRXSB-SSDOTTSWSA-N -1 0 177.175 -0.523 20 0 ABADRM CC[C@@](C)(CO)C(=O)NCC(=O)[O-] 1603509000 973497453 /nfs/dbraw/zinc/49/74/53/973497453.db2.gz YBXGXQATPCRXHR-QMMMGPOBSA-N -1 0 189.211 -0.404 20 0 ABADRM CC[C@](C)(CO)C(=O)NCC(=O)[O-] 1603508999 973497712 /nfs/dbraw/zinc/49/77/12/973497712.db2.gz YBXGXQATPCRXHR-MRVPVSSYSA-N -1 0 189.211 -0.404 20 0 ABADRM Cc1nnc(CN(C)C(=O)C(=O)[O-])o1 1605441364 973503175 /nfs/dbraw/zinc/50/31/75/973503175.db2.gz VLPMDEWGSWVJEP-UHFFFAOYSA-N -1 0 199.166 -0.579 20 0 ABADRM Cc1noc(C(=O)NCCC(=O)[O-])n1 1605445917 973517604 /nfs/dbraw/zinc/51/76/04/973517604.db2.gz RADOVZIPKWZVKV-UHFFFAOYSA-N -1 0 199.166 -0.417 20 0 ABADRM O=C([O-])CN1CCn2ccnc21 1606259672 973622145 /nfs/dbraw/zinc/62/21/45/973622145.db2.gz YOFIICOZIKFTLO-UHFFFAOYSA-N -1 0 167.168 -0.212 20 0 ABADRM O=C([O-])CN1CCc2n[nH]nc2C1 1606259634 973622719 /nfs/dbraw/zinc/62/27/19/973622719.db2.gz WHUDSZGCMUUVBB-UHFFFAOYSA-N -1 0 182.183 -0.753 20 0 ABADRM O=C([O-])CNC(=O)[C@@H]1CCC(=O)C1 1606264643 973629460 /nfs/dbraw/zinc/62/94/60/973629460.db2.gz OQJVQYJEYDJCMB-RXMQYKEDSA-N -1 0 185.179 -0.444 20 0 ABADRM O=C([O-])CNC(=O)[C@H]1CCC(=O)C1 1606264644 973629723 /nfs/dbraw/zinc/62/97/23/973629723.db2.gz OQJVQYJEYDJCMB-YFKPBYRVSA-N -1 0 185.179 -0.444 20 0 ABADRM O=C([O-])COC(=O)c1cc(=O)cc[nH]1 1606268145 973636441 /nfs/dbraw/zinc/63/64/41/973636441.db2.gz CYTRLDDXYHXZJZ-UHFFFAOYSA-N -1 0 197.146 -0.384 20 0 ABADRM CNC(=O)CC(=O)O[C@H](C)C(=O)[O-] 1606266397 973636541 /nfs/dbraw/zinc/63/65/41/973636541.db2.gz SMBGONVPSMXEBB-SCSAIBSYSA-N -1 0 189.167 -0.861 20 0 ABADRM CNC(=O)CC(=O)O[C@@H](C)C(=O)[O-] 1606266396 973636882 /nfs/dbraw/zinc/63/68/82/973636882.db2.gz SMBGONVPSMXEBB-BYPYZUCNSA-N -1 0 189.167 -0.861 20 0 ABADRM O=C([O-])COC(=O)c1cncnc1 1606268118 973636954 /nfs/dbraw/zinc/63/69/54/973636954.db2.gz BPQPDCXXOFUTJU-UHFFFAOYSA-N -1 0 182.135 -0.282 20 0 ABADRM O=C([O-])COC(=O)c1cc[nH]n1 1606268412 973638883 /nfs/dbraw/zinc/63/88/83/973638883.db2.gz RJZUJJVAKCGMGD-UHFFFAOYSA-N -1 0 170.124 -0.349 20 0 ABADRM O=C([O-])COC(=O)[C@@H]1[C@H]2COC[C@H]21 1606268749 973639170 /nfs/dbraw/zinc/63/91/70/973639170.db2.gz VOQIIGYZDGBRJA-KCQQBQQISA-N -1 0 186.163 -0.493 20 0 ABADRM O=C([O-])COC(=O)c1cccnn1 1606268389 973639264 /nfs/dbraw/zinc/63/92/64/973639264.db2.gz RBJWDFUUPGAWQE-UHFFFAOYSA-N -1 0 182.135 -0.282 20 0 ABADRM O=C([O-])COC(=O)COCC(F)F 1606268773 973640912 /nfs/dbraw/zinc/64/09/12/973640912.db2.gz XLMXTWBGNASTGO-UHFFFAOYSA-N -1 0 198.121 -0.104 20 0 ABADRM O=C([O-])COC(=O)C1(O)CCCC1 1606269244 973643727 /nfs/dbraw/zinc/64/37/27/973643727.db2.gz PHIYAEDYGYHWCC-UHFFFAOYSA-N -1 0 188.179 -0.081 20 0 ABADRM O=C([O-])COCC(=O)N1CC(F)C1 1606273785 973651243 /nfs/dbraw/zinc/65/12/43/973651243.db2.gz OWWQWBYPWDFELV-UHFFFAOYSA-N -1 0 191.158 -0.732 20 0 ABADRM COC/C=C/C(=O)OCC(=O)[O-] 1604574203 973655866 /nfs/dbraw/zinc/65/58/66/973655866.db2.gz VFDWRPZJWHWKHX-NSCUHMNNSA-N -1 0 174.152 -0.183 20 0 ABADRM COC/C=C\C(=O)OCC(=O)[O-] 1604574202 973656148 /nfs/dbraw/zinc/65/61/48/973656148.db2.gz VFDWRPZJWHWKHX-IHWYPQMZSA-N -1 0 174.152 -0.183 20 0 ABADRM COCC[C@@H](C)CNC(=O)C(=O)[O-] 1604574345 973656782 /nfs/dbraw/zinc/65/67/82/973656782.db2.gz YPFMJJZKHZCSKE-ZCFIWIBFSA-N -1 0 189.211 -0.140 20 0 ABADRM O=C([O-])COCC(=O)OCCCF 1606274571 973657038 /nfs/dbraw/zinc/65/70/38/973657038.db2.gz OQHADFDBEMEFDR-UHFFFAOYSA-N -1 0 194.158 -0.010 20 0 ABADRM COCC[C@H](C)CNC(=O)C(=O)[O-] 1604574344 973657285 /nfs/dbraw/zinc/65/72/85/973657285.db2.gz YPFMJJZKHZCSKE-LURJTMIESA-N -1 0 189.211 -0.140 20 0 ABADRM O=C([O-])COCCNC(=O)C1=CCC1 1606279463 973667703 /nfs/dbraw/zinc/66/77/03/973667703.db2.gz REORAGAXPPJVPQ-UHFFFAOYSA-N -1 0 199.206 -0.076 20 0 ABADRM Cn1cnc(CNC(=O)C(=O)[O-])c1 1605519624 973700337 /nfs/dbraw/zinc/70/03/37/973700337.db2.gz KTBMCSOZJPJALZ-UHFFFAOYSA-N -1 0 183.167 -0.879 20 0 ABADRM COCc1nc(CC(=O)[O-])no1 1604648387 973779344 /nfs/dbraw/zinc/77/93/44/973779344.db2.gz CORGXBLXTCJDKF-UHFFFAOYSA-N -1 0 172.140 -0.157 20 0 ABADRM CONC(=O)c1cc(C(=O)[O-])n[nH]1 1604661769 973837469 /nfs/dbraw/zinc/83/74/69/973837469.db2.gz RBCJEKRRGUYRFU-UHFFFAOYSA-N -1 0 185.139 -0.601 20 0 ABADRM CON1CCN(CC(=O)[O-])CC1 1604662242 973843398 /nfs/dbraw/zinc/84/33/98/973843398.db2.gz ZNPXFQLIZQWZJW-UHFFFAOYSA-N -1 0 174.200 -0.750 20 0 ABADRM Cn1nnnc1NC(=O)CCC(=O)[O-] 1605576501 973848132 /nfs/dbraw/zinc/84/81/32/973848132.db2.gz MJXHKBKTCGQTRE-UHFFFAOYSA-N -1 0 199.170 -0.987 20 0 ABADRM CON(C(C)=O)[C@H](C)C(=O)[O-] 1604663242 973848807 /nfs/dbraw/zinc/84/88/07/973848807.db2.gz NHBUYQVZIYLHLX-SCSAIBSYSA-N -1 0 161.157 -0.131 20 0 ABADRM CON(C(C)=O)[C@@H](C)C(=O)[O-] 1604663231 973848848 /nfs/dbraw/zinc/84/88/48/973848848.db2.gz NHBUYQVZIYLHLX-BYPYZUCNSA-N -1 0 161.157 -0.131 20 0 ABADRM Cn1nncc1C(=O)OCC(=O)[O-] 1605576867 973852862 /nfs/dbraw/zinc/85/28/62/973852862.db2.gz QOBYOTYKMCOVDG-UHFFFAOYSA-N -1 0 185.139 -0.944 20 0 ABADRM O=C([O-])c1cc(C(=O)N2CCC2)[nH]n1 1606464871 973923149 /nfs/dbraw/zinc/92/31/49/973923149.db2.gz IVZWGNSKQXZLLK-UHFFFAOYSA-N -1 0 195.178 -0.046 20 0 ABADRM NC(=O)c1cccn(CC(=O)[O-])c1=O 1605642472 974003974 /nfs/dbraw/zinc/00/39/74/974003974.db2.gz BTAMZJIQQPGRML-UHFFFAOYSA-N -1 0 196.162 -0.968 20 0 ABADRM Nc1cccc(CNC(=O)C(=O)[O-])c1 1605654658 974037007 /nfs/dbraw/zinc/03/70/07/974037007.db2.gz ICXGBLSABWYEOK-UHFFFAOYSA-N -1 0 194.190 -0.030 20 0 ABADRM Nc1nccnc1C(=O)OCC(=O)[O-] 1605655456 974045105 /nfs/dbraw/zinc/04/51/05/974045105.db2.gz NKEBPSHQWKRHLR-UHFFFAOYSA-N -1 0 197.150 -0.700 20 0 ABADRM CCC[C@H](O)C(=O)N[C@H](C)C(=O)[O-] 1603692089 974083790 /nfs/dbraw/zinc/08/37/90/974083790.db2.gz IGLZOMIVETUDNU-RITPCOANSA-N -1 0 189.211 -0.263 20 0 ABADRM CCN(C#N)CC[N@H+](C)CC(=O)[O-] 1603701437 974098778 /nfs/dbraw/zinc/09/87/78/974098778.db2.gz IRQVPRMJGZBWMY-UHFFFAOYSA-N -1 0 185.227 -0.194 20 0 ABADRM CCN(C(=O)CO)[C@H](C)C(=O)[O-] 1603714130 974121747 /nfs/dbraw/zinc/12/17/47/974121747.db2.gz WNRPUMMLNMFQBK-RXMQYKEDSA-N -1 0 175.184 -0.700 20 0 ABADRM CCN(C(=O)CO)[C@@H](C)C(=O)[O-] 1603714131 974121970 /nfs/dbraw/zinc/12/19/70/974121970.db2.gz WNRPUMMLNMFQBK-YFKPBYRVSA-N -1 0 175.184 -0.700 20 0 ABADRM CCN(C(=O)[C@H](C)O)[C@@H](C)C(=O)[O-] 1603715248 974132461 /nfs/dbraw/zinc/13/24/61/974132461.db2.gz INKJYKBMTRIAPJ-WDSKDSINSA-N -1 0 189.211 -0.311 20 0 ABADRM CCN(C(=O)[C@H](C)O)[C@H](C)C(=O)[O-] 1603715247 974132734 /nfs/dbraw/zinc/13/27/34/974132734.db2.gz INKJYKBMTRIAPJ-RITPCOANSA-N -1 0 189.211 -0.311 20 0 ABADRM CCN1CN(CCC(=O)[O-])CC1=O 1603767524 974214653 /nfs/dbraw/zinc/21/46/53/974214653.db2.gz AFFHNVJLXOGTQD-UHFFFAOYSA-N -1 0 186.211 -0.417 20 0 ABADRM CCOC(=O)c1cnn(CC(=O)[O-])n1 1603818643 974298587 /nfs/dbraw/zinc/29/85/87/974298587.db2.gz GTCYQOPWKNNTCL-UHFFFAOYSA-N -1 0 199.166 -0.461 20 0 ABADRM CCOCC(=O)OCC(=O)C(=O)[O-] 1603835773 974337788 /nfs/dbraw/zinc/33/77/88/974337788.db2.gz YTMILSZYSKHMBJ-UHFFFAOYSA-N -1 0 190.151 -0.780 20 0 ABADRM CCONC(=O)c1cc(C(=O)[O-])n[nH]1 1603842445 974343813 /nfs/dbraw/zinc/34/38/13/974343813.db2.gz AKSQBYOZBKKRCP-UHFFFAOYSA-N -1 0 199.166 -0.211 20 0 ABADRM CCn1[nH]cnc1=N[C@H](C)C(=O)[O-] 1604023793 974535782 /nfs/dbraw/zinc/53/57/82/974535782.db2.gz DEOZQPPKEWSLOZ-RXMQYKEDSA-N -1 0 184.199 -0.395 20 0 ABADRM CN(C#N)C(=O)COCC(=O)[O-] 1604023836 974537242 /nfs/dbraw/zinc/53/72/42/974537242.db2.gz FDXICAHVYNRBCO-UHFFFAOYSA-N -1 0 172.140 -0.973 20 0 ABADRM Cc1c(NC(=O)CC(=O)[O-])nnn1C 606272454 975016138 /nfs/dbraw/zinc/01/61/38/975016138.db2.gz MPSYWQPMEMAZBL-UHFFFAOYSA-N -1 0 198.182 -0.463 20 0 ABADRM C[C@@H]1COC[C@H]1NC(=O)CC(=O)[O-] 642867422 975293880 /nfs/dbraw/zinc/29/38/80/975293880.db2.gz RFNSSCVRTVQKKS-PHDIDXHHSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@@H]1COC[C@@H]1NC(=O)CC(=O)[O-] 642867425 975293915 /nfs/dbraw/zinc/29/39/15/975293915.db2.gz RFNSSCVRTVQKKS-RITPCOANSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@H]1COC[C@H]1NC(=O)CC(=O)[O-] 642867420 975293935 /nfs/dbraw/zinc/29/39/35/975293935.db2.gz RFNSSCVRTVQKKS-NTSWFWBYSA-N -1 0 187.195 -0.388 20 0 ABADRM CN(CC(=O)[O-])C(=O)C1CSC1 642871627 975293967 /nfs/dbraw/zinc/29/39/67/975293967.db2.gz XADWGARYPSLWJX-UHFFFAOYSA-N -1 0 189.236 -0.108 20 0 ABADRM C[C@H]1COC[C@@H]1NC(=O)CC(=O)[O-] 642867427 975294046 /nfs/dbraw/zinc/29/40/46/975294046.db2.gz RFNSSCVRTVQKKS-WDSKDSINSA-N -1 0 187.195 -0.388 20 0 ABADRM CCC(=O)N1CC(O)(C(=O)[O-])C1 642821860 975294059 /nfs/dbraw/zinc/29/40/59/975294059.db2.gz RSVJMWTUGUDKTC-UHFFFAOYSA-N -1 0 173.168 -0.946 20 0 ABADRM O=C([O-])CNS(=O)(=O)C1CCC1 642876346 975294220 /nfs/dbraw/zinc/29/42/20/975294220.db2.gz GVVXWFWYSDVIFB-UHFFFAOYSA-N -1 0 193.224 -0.457 20 0 ABADRM CC(C)ONC(=O)CC(=O)[O-] 1591735705 975727502 /nfs/dbraw/zinc/72/75/02/975727502.db2.gz XECWSEWTDAUSFN-UHFFFAOYSA-N -1 0 161.157 -0.083 20 0 ABADRM CCC=CCNC(=O)c1cc(=O)[nH][n-]1 1261271999 1170113033 /nfs/dbraw/zinc/11/30/33/1170113033.db2.gz SLXPHQIHEBTMOB-ARJAWSKDSA-N -1 0 195.222 -0.055 20 0 ABADRM CCC=CCNC(=O)c1cc(=O)[nH][n-]1 1261272000 1170113389 /nfs/dbraw/zinc/11/33/89/1170113389.db2.gz SLXPHQIHEBTMOB-ONEGZZNKSA-N -1 0 195.222 -0.055 20 0 ABADRM O=c1cc([C@@H]2CCOC2)[n-]n1CCO 1261889705 1170120321 /nfs/dbraw/zinc/12/03/21/1170120321.db2.gz HRZRJMWKZZJREX-SSDOTTSWSA-N -1 0 198.222 -0.397 20 0 ABADRM NC(=O)C(=O)[N-]OC1CCCC1 1261909172 1170120363 /nfs/dbraw/zinc/12/03/63/1170120363.db2.gz LHLODUQOTFOTIF-UHFFFAOYSA-N -1 0 172.184 -0.538 20 0 ABADRM O=c1cc([C@H]2CCOC2)[n-]n1CCO 1261889706 1170120379 /nfs/dbraw/zinc/12/03/79/1170120379.db2.gz HRZRJMWKZZJREX-ZETCQYMHSA-N -1 0 198.222 -0.397 20 0 ABADRM COCc1cc(=O)n(-c2nnc[nH]2)[n-]1 1261891165 1170121614 /nfs/dbraw/zinc/12/16/14/1170121614.db2.gz ZTQXBMWAZIIQLR-UHFFFAOYSA-N -1 0 195.182 -0.456 20 0 ABADRM O=C([N-]N1CCOC1=O)c1cocn1 1261831563 1170121647 /nfs/dbraw/zinc/12/16/47/1170121647.db2.gz JOCFLQBFHAFIEZ-UHFFFAOYSA-N -1 0 197.150 -0.228 20 0 ABADRM CCCC(=O)N(C)c1nnn[n-]1 1262101534 1170124865 /nfs/dbraw/zinc/12/48/65/1170124865.db2.gz DHDUVGSVURAURT-UHFFFAOYSA-N -1 0 169.188 -0.037 20 0 ABADRM Cn1cncc1COCc1nnn[n-]1 1262159665 1170125933 /nfs/dbraw/zinc/12/59/33/1170125933.db2.gz FDZKGXHIMBHWPO-UHFFFAOYSA-N -1 0 194.198 -0.350 20 0 ABADRM CC1(COCc2nnn[n-]2)COC1 1262160063 1170125943 /nfs/dbraw/zinc/12/59/43/1170125943.db2.gz RULLDCYBMKKFMB-UHFFFAOYSA-N -1 0 184.199 -0.247 20 0 ABADRM CC(C)OCC(=O)N(C)c1nnn[n-]1 1262101522 1170126667 /nfs/dbraw/zinc/12/66/67/1170126667.db2.gz CZRFRXONEVMOCK-UHFFFAOYSA-N -1 0 199.214 -0.413 20 0 ABADRM CO[N-]C(=O)CNc1cnccn1 1262374446 1170131134 /nfs/dbraw/zinc/13/11/34/1170131134.db2.gz FDFVTXDAEHQVSJ-UHFFFAOYSA-N -1 0 182.183 -0.434 20 0 ABADRM CC(=O)N=c1nc(NC(C)=O)[n-]n1C 1262823331 1170139619 /nfs/dbraw/zinc/13/96/19/1170139619.db2.gz CYMYNMGRXKEBAR-UHFFFAOYSA-N -1 0 197.198 -0.846 20 0 ABADRM COC/C=C\C(=O)OCc1nnn[n-]1 1263528317 1170145608 /nfs/dbraw/zinc/14/56/08/1170145608.db2.gz AIORQEHMYIZNGG-IHWYPQMZSA-N -1 0 198.182 -0.555 20 0 ABADRM CC(C)C(=O)OCc1nnn[n-]1 1263528635 1170145701 /nfs/dbraw/zinc/14/57/01/1170145701.db2.gz IXJFMLKSMKIHAM-UHFFFAOYSA-N -1 0 170.172 -0.101 20 0 ABADRM COC/C=C/C(=O)OCc1nnn[n-]1 1263528318 1170146204 /nfs/dbraw/zinc/14/62/04/1170146204.db2.gz AIORQEHMYIZNGG-NSCUHMNNSA-N -1 0 198.182 -0.555 20 0 ABADRM CO[N-]C(=O)Cc1nnc(N)s1 1263705460 1170146718 /nfs/dbraw/zinc/14/67/18/1170146718.db2.gz YXCKUTQHBJHXDF-UHFFFAOYSA-N -1 0 188.212 -0.660 20 0 ABADRM CN(C(=O)[C@H]1C[C@H]1F)c1nnn[n-]1 1263856310 1170148769 /nfs/dbraw/zinc/14/87/69/1170148769.db2.gz MOVPBSGSQUQHNX-IUYQGCFVSA-N -1 0 185.162 -0.480 20 0 ABADRM CN(C(=O)[C@H]1C[C@@H]1F)c1nnn[n-]1 1263856309 1170148742 /nfs/dbraw/zinc/14/87/42/1170148742.db2.gz MOVPBSGSQUQHNX-IMJSIDKUSA-N -1 0 185.162 -0.480 20 0 ABADRM CCCO[N-]C(=O)Cn1ncnn1 1263846478 1170149089 /nfs/dbraw/zinc/14/90/89/1170149089.db2.gz SWBGYUIHYNWFMZ-UHFFFAOYSA-N -1 0 185.187 -0.869 20 0 ABADRM CN(C(=O)[C@@H]1C[C@@H]1F)c1nnn[n-]1 1263856308 1170149684 /nfs/dbraw/zinc/14/96/84/1170149684.db2.gz MOVPBSGSQUQHNX-DMTCNVIQSA-N -1 0 185.162 -0.480 20 0 ABADRM CN(C(=O)[C@@H]1C[C@H]1F)c1nnn[n-]1 1263856311 1170149909 /nfs/dbraw/zinc/14/99/09/1170149909.db2.gz MOVPBSGSQUQHNX-QWWZWVQMSA-N -1 0 185.162 -0.480 20 0 ABADRM Cc1ocnc1C(=O)Nc1nnn[n-]1 1318598716 1170195716 /nfs/dbraw/zinc/19/57/16/1170195716.db2.gz FTDZODBESBUGLT-UHFFFAOYSA-N -1 0 194.154 -0.252 20 0 ABADRM O=c1[n-]c(CN2CCC(O)CC2)n[nH]1 1319705997 1170200463 /nfs/dbraw/zinc/20/04/63/1170200463.db2.gz QEGKSHQMELENMW-UHFFFAOYSA-N -1 0 198.226 -0.533 20 0 ABADRM O=C(N[C@@H]1CCOC1)c1n[nH]c(=O)[n-]1 1319437749 1170201613 /nfs/dbraw/zinc/20/16/13/1170201613.db2.gz DEXYARDJBXILDS-SCSAIBSYSA-N -1 0 198.182 -0.971 20 0 ABADRM CC1(C(=O)NCc2nc(=O)o[n-]2)CC1 1319625915 1170202746 /nfs/dbraw/zinc/20/27/46/1170202746.db2.gz WZTIRCRUHMZHPC-UHFFFAOYSA-N -1 0 197.194 -0.221 20 0 ABADRM O=C([N-]N1CN=NC1=O)c1ccon1 1320108105 1170205981 /nfs/dbraw/zinc/20/59/81/1170205981.db2.gz INDCGSWHLXWIKK-UHFFFAOYSA-N -1 0 195.138 -0.644 20 0 ABADRM O=C([N-]N1CCCC1=O)c1ccon1 1319972472 1170206341 /nfs/dbraw/zinc/20/63/41/1170206341.db2.gz LLNSYYWRWLMQCF-UHFFFAOYSA-N -1 0 195.178 -0.058 20 0 ABADRM O=C(Nc1cc[nH]n1)c1n[nH]c(=O)[n-]1 1320389463 1170206964 /nfs/dbraw/zinc/20/69/64/1170206964.db2.gz VQVCVTRMXYAHIP-UHFFFAOYSA-N -1 0 194.154 -0.514 20 0 ABADRM C/C=C(/C)C(=O)NCc1nc(=O)o[n-]1 1320511098 1170206996 /nfs/dbraw/zinc/20/69/96/1170206996.db2.gz LOCFBBJJPYRIIJ-HYXAFXHYSA-N -1 0 197.194 -0.055 20 0 ABADRM CO[N-]C(=O)C(=O)Nc1cccnc1 1320602856 1170207293 /nfs/dbraw/zinc/20/72/93/1170207293.db2.gz DEMXDYUQVCRNOU-UHFFFAOYSA-N -1 0 195.178 -0.302 20 0 ABADRM Cn1cncc1CC(=O)[N-]OCCO 1320642316 1170208675 /nfs/dbraw/zinc/20/86/75/1170208675.db2.gz WMTNEVWMZXTUDD-UHFFFAOYSA-N -1 0 199.210 -0.997 20 0 ABADRM C/C=C(\C)C(=O)NCc1nc(=O)o[n-]1 1320511097 1170209178 /nfs/dbraw/zinc/20/91/78/1170209178.db2.gz LOCFBBJJPYRIIJ-HWKANZROSA-N -1 0 197.194 -0.055 20 0 ABADRM CO[N-]C(=O)c1cc(=O)c(OC)co1 1321644022 1170213802 /nfs/dbraw/zinc/21/38/02/1170213802.db2.gz ZZJOQWGLMFQDRZ-UHFFFAOYSA-N -1 0 199.162 -0.060 20 0 ABADRM CCn1nc(C(=O)[N-]OC)ccc1=O 1321731189 1170214078 /nfs/dbraw/zinc/21/40/78/1170214078.db2.gz XGPFDKJAOYAUNO-UHFFFAOYSA-N -1 0 197.194 -0.446 20 0 ABADRM CCO[N-]C(=O)C(=O)Nc1ccon1 1321688861 1170214568 /nfs/dbraw/zinc/21/45/68/1170214568.db2.gz GVLVWUJYMWXBDZ-UHFFFAOYSA-N -1 0 199.166 -0.319 20 0 ABADRM C[C@H](C(=O)[N-]OCCO)n1ccnc1 1321749245 1170214809 /nfs/dbraw/zinc/21/48/09/1170214809.db2.gz SYZBBBSOUXBOJP-SSDOTTSWSA-N -1 0 199.210 -0.516 20 0 ABADRM C[C@@H](C(=O)[N-]OCCO)n1ccnc1 1321749247 1170215234 /nfs/dbraw/zinc/21/52/34/1170215234.db2.gz SYZBBBSOUXBOJP-ZETCQYMHSA-N -1 0 199.210 -0.516 20 0 ABADRM CCO[N-]C(=O)C(=O)c1cnn(C)c1 1322198443 1170215884 /nfs/dbraw/zinc/21/58/84/1170215884.db2.gz YJXKVZQEKKNFTK-UHFFFAOYSA-N -1 0 197.194 -0.330 20 0 ABADRM CN(C)C(=O)COC(=O)c1cn[nH]n1 1322878197 1170218907 /nfs/dbraw/zinc/21/89/07/1170218907.db2.gz HBLMGGXFGNGQAS-UHFFFAOYSA-N -1 0 198.182 -0.950 20 0 ABADRM O=C(c1n[nH]c(=O)[n-]1)N1CC=CCC1 1323564407 1170221592 /nfs/dbraw/zinc/22/15/92/1170221592.db2.gz SKOKUSBJIZMITK-UHFFFAOYSA-N -1 0 194.194 -0.088 20 0 ABADRM CO[N-]C(=O)Cn1cc(C2CC2)nn1 1323857600 1170222182 /nfs/dbraw/zinc/22/21/82/1170222182.db2.gz NGBJFIBNUGLYQI-UHFFFAOYSA-N -1 0 196.210 -0.167 20 0 ABADRM C[C@H]1C[C@H]1C(=O)NCc1nc(=O)o[n-]1 1324369051 1170224257 /nfs/dbraw/zinc/22/42/57/1170224257.db2.gz MOLLUPGNQKGJTN-CRCLSJGQSA-N -1 0 197.194 -0.365 20 0 ABADRM C[C@@H]1C[C@@H]1C(=O)NCc1nc(=O)o[n-]1 1324369053 1170224381 /nfs/dbraw/zinc/22/43/81/1170224381.db2.gz MOLLUPGNQKGJTN-UHNVWZDZSA-N -1 0 197.194 -0.365 20 0 ABADRM C[C@@H](O)CNC(=O)c1cc(=O)n(C)[n-]1 1327746327 1170255354 /nfs/dbraw/zinc/25/53/54/1170255354.db2.gz IPGPUXPDJVAULD-RXMQYKEDSA-N -1 0 199.210 -0.764 20 0 ABADRM O=C1C[C@H](C(=O)[N-]OC2CCC2)N1 1328403068 1170260649 /nfs/dbraw/zinc/26/06/49/1170260649.db2.gz SXOMQMXEPBLDDD-ZCFIWIBFSA-N -1 0 184.195 -0.525 20 0 ABADRM O=C1C[C@@H](C(=O)[N-]OC2CCC2)N1 1328403066 1170262632 /nfs/dbraw/zinc/26/26/32/1170262632.db2.gz SXOMQMXEPBLDDD-LURJTMIESA-N -1 0 184.195 -0.525 20 0 ABADRM O=C([N-]N1CCOC1=O)c1ccon1 1330224395 1170276350 /nfs/dbraw/zinc/27/63/50/1170276350.db2.gz CCPHCFIFKLBXIW-UHFFFAOYSA-N -1 0 197.150 -0.228 20 0 ABADRM NC(=O)C(=O)[N-]OCCC1CC1 1330262709 1170277031 /nfs/dbraw/zinc/27/70/31/1170277031.db2.gz ZOCVZYBEVBWZLR-UHFFFAOYSA-N -1 0 172.184 -0.680 20 0 ABADRM Cn1[n-]c(C(=O)NCCCO)cc1=O 1330143953 1170277237 /nfs/dbraw/zinc/27/72/37/1170277237.db2.gz VHLHBXCBZHGMER-UHFFFAOYSA-N -1 0 199.210 -0.762 20 0 ABADRM CO[N-]C(=O)Cc1nnc(C)[nH]1 1330135976 1170277541 /nfs/dbraw/zinc/27/75/41/1170277541.db2.gz NPNCUZYLNIPLOH-UHFFFAOYSA-N -1 0 170.172 -0.667 20 0 ABADRM CONC(=O)CCCc1nnn[n-]1 1330197556 1170278311 /nfs/dbraw/zinc/27/83/11/1170278311.db2.gz IUAZGHIGNFMXIU-UHFFFAOYSA-N -1 0 185.187 -0.800 20 0 ABADRM CCO[N-]C(=O)c1cn[nH]c(=O)c1 1331309048 1170289804 /nfs/dbraw/zinc/28/98/04/1170289804.db2.gz IQUHYNAXPUDLTD-UHFFFAOYSA-N -1 0 183.167 -0.137 20 0 ABADRM CN(C(=O)CC1CC1)c1nnn[n-]1 1331463178 1170290555 /nfs/dbraw/zinc/29/05/55/1170290555.db2.gz QNOXDHAOPAGRRC-UHFFFAOYSA-N -1 0 181.199 -0.037 20 0 ABADRM O=C([N-]N1CCOC1=O)c1c[nH]cn1 1331696525 1170291903 /nfs/dbraw/zinc/29/19/03/1170291903.db2.gz XLQTWCDFQVDGSG-UHFFFAOYSA-N -1 0 196.166 -0.493 20 0 ABADRM Cn1ccc(CC(=O)[N-]OCCO)n1 1331716512 1170293377 /nfs/dbraw/zinc/29/33/77/1170293377.db2.gz UHXCCBDKCYLGLZ-UHFFFAOYSA-N -1 0 199.210 -0.997 20 0 ABADRM C(COC1CC1)OCc1nnn[n-]1 1331983865 1170297373 /nfs/dbraw/zinc/29/73/73/1170297373.db2.gz IYBMYPJRULHFJP-UHFFFAOYSA-N -1 0 184.199 -0.105 20 0 ABADRM CC(C)NC(=O)COCc1nnn[n-]1 1331983856 1170297967 /nfs/dbraw/zinc/29/79/67/1170297967.db2.gz IUWIIKUVJYOKND-UHFFFAOYSA-N -1 0 199.214 -0.759 20 0 ABADRM C1COC(COCc2nnn[n-]2)O1 1331984256 1170298097 /nfs/dbraw/zinc/29/80/97/1170298097.db2.gz LYDJBWSVLXIKNE-UHFFFAOYSA-N -1 0 186.171 -0.911 20 0 ABADRM c1nsnc1COCc1nnn[n-]1 1331985037 1170299206 /nfs/dbraw/zinc/29/92/06/1170299206.db2.gz VHJDGNKCFQSENC-UHFFFAOYSA-N -1 0 198.211 -0.232 20 0 ABADRM O=C([O-])CCNC(=O)C1=CCOCC1 1332104797 1170299643 /nfs/dbraw/zinc/29/96/43/1170299643.db2.gz VDQMPOGWSBHAII-UHFFFAOYSA-N -1 0 199.206 -0.076 20 0 ABADRM CN(C(=O)C1CC(=O)C1)c1nnn[n-]1 1332245510 1170300904 /nfs/dbraw/zinc/30/09/04/1170300904.db2.gz PJUYCBBQXBNVAE-UHFFFAOYSA-N -1 0 195.182 -0.858 20 0 ABADRM C/C=C\C(=O)N(C)c1nnn[n-]1 1332242290 1170301216 /nfs/dbraw/zinc/30/12/16/1170301216.db2.gz SZACFCONYXRUKA-ARJAWSKDSA-N -1 0 167.172 -0.261 20 0 ABADRM C/C=C/C(=O)N(C)c1nnn[n-]1 1332242310 1170301874 /nfs/dbraw/zinc/30/18/74/1170301874.db2.gz SZACFCONYXRUKA-ONEGZZNKSA-N -1 0 167.172 -0.261 20 0 ABADRM C=C=CCNC(=O)COCC(=O)[O-] 1332180016 1170302174 /nfs/dbraw/zinc/30/21/74/1170302174.db2.gz SLYNBOHDLUXSDB-UHFFFAOYSA-N -1 0 185.179 -0.455 20 0 ABADRM Cc1[n-]n(-c2nnc[nH]2)c(=O)c1F 1332278977 1170302453 /nfs/dbraw/zinc/30/24/53/1170302453.db2.gz SYCYAUMYAMRYEE-SCSAIBSYSA-N -1 0 183.146 -0.135 20 0 ABADRM Cc1[n-]n(-c2nnc[nH]2)c(=O)c1F 1332278964 1170302584 /nfs/dbraw/zinc/30/25/84/1170302584.db2.gz SYCYAUMYAMRYEE-BYPYZUCNSA-N -1 0 183.146 -0.135 20 0 ABADRM CN(C(=O)C(C)(C)CO)c1nnn[n-]1 1332213527 1170302612 /nfs/dbraw/zinc/30/26/12/1170302612.db2.gz VQNJSGZIPYPZNR-UHFFFAOYSA-N -1 0 199.214 -0.819 20 0 ABADRM C[C@H](O)C(=O)NC1(C(=O)[O-])CC1 1332164701 1170302879 /nfs/dbraw/zinc/30/28/79/1170302879.db2.gz PFBZXZPVLVAXRF-BYPYZUCNSA-N -1 0 173.168 -0.899 20 0 ABADRM Cc1cc(=O)n(-c2cnnn2C)[n-]1 1332277587 1170303078 /nfs/dbraw/zinc/30/30/78/1170303078.db2.gz MNVFGQAVKGNVKX-UHFFFAOYSA-N -1 0 179.183 -0.072 20 0 ABADRM O=C([O-])c1ccc(C(=O)NCCO)o1 1332205413 1170303170 /nfs/dbraw/zinc/30/31/70/1170303170.db2.gz YBTOJGPCRDQLMU-UHFFFAOYSA-N -1 0 199.162 -0.300 20 0 ABADRM CC[C@@H](OC)C(=O)N(C)c1nnn[n-]1 1332604693 1170308772 /nfs/dbraw/zinc/30/87/72/1170308772.db2.gz XIHLZCIAYBGVFR-RXMQYKEDSA-N -1 0 199.214 -0.413 20 0 ABADRM CN(C(=O)C1(O)CCC1)c1nnn[n-]1 1332694810 1170309373 /nfs/dbraw/zinc/30/93/73/1170309373.db2.gz NTLIWMOXIVXUHE-UHFFFAOYSA-N -1 0 197.198 -0.923 20 0 ABADRM COCCC(=O)N(C)c1nnn[n-]1 1332604345 1170309735 /nfs/dbraw/zinc/30/97/35/1170309735.db2.gz RUUILCPCEFHTGF-UHFFFAOYSA-N -1 0 185.187 -0.801 20 0 ABADRM C[C@@H]1C[C@@H]1C(=O)N(C)c1nnn[n-]1 1332604843 1170310511 /nfs/dbraw/zinc/31/05/11/1170310511.db2.gz YOLDDBNQGAMYLE-UHNVWZDZSA-N -1 0 181.199 -0.182 20 0 ABADRM C[C@H]1C[C@H]1C(=O)N(C)c1nnn[n-]1 1332604842 1170310683 /nfs/dbraw/zinc/31/06/83/1170310683.db2.gz YOLDDBNQGAMYLE-CRCLSJGQSA-N -1 0 181.199 -0.182 20 0 ABADRM CC[C@H](OC)C(=O)N(C)c1nnn[n-]1 1332604694 1170310741 /nfs/dbraw/zinc/31/07/41/1170310741.db2.gz XIHLZCIAYBGVFR-YFKPBYRVSA-N -1 0 199.214 -0.413 20 0 ABADRM CN(C(=O)CCCCO)c1nnn[n-]1 1332693498 1170310982 /nfs/dbraw/zinc/31/09/82/1170310982.db2.gz BRJAEPQQHCMTGK-UHFFFAOYSA-N -1 0 199.214 -0.675 20 0 ABADRM CCOCCC(=O)N(C)c1nnn[n-]1 1332688602 1170311962 /nfs/dbraw/zinc/31/19/62/1170311962.db2.gz MSPNOFAKQYCPRM-UHFFFAOYSA-N -1 0 199.214 -0.411 20 0 ABADRM CO[C@@H](C)COCc1nnn[n-]1 1333150397 1170319171 /nfs/dbraw/zinc/31/91/71/1170319171.db2.gz PMDFAWKQVSVNMR-YFKPBYRVSA-N -1 0 172.188 -0.249 20 0 ABADRM CO[N-]C(=O)CNC(=O)c1cnco1 1333496697 1170324156 /nfs/dbraw/zinc/32/41/56/1170324156.db2.gz QPBCBHQMTCKLHA-UHFFFAOYSA-N -1 0 199.166 -0.918 20 0 ABADRM CO[N-]C(=O)CNC(=O)c1cocn1 1333537328 1170325310 /nfs/dbraw/zinc/32/53/10/1170325310.db2.gz DEVKGLLTEGCDGC-UHFFFAOYSA-N -1 0 199.166 -0.918 20 0 ABADRM CN(C(=O)C1CCC1)c1nnn[n-]1 1333647292 1170327647 /nfs/dbraw/zinc/32/76/47/1170327647.db2.gz QZNFGWPXHYMQGK-UHFFFAOYSA-N -1 0 181.199 -0.037 20 0 ABADRM CN(C(=O)CCCF)c1nnn[n-]1 1333647696 1170327840 /nfs/dbraw/zinc/32/78/40/1170327840.db2.gz ZXJMRDIOSKRKSO-UHFFFAOYSA-N -1 0 187.178 -0.088 20 0 ABADRM CCC(=O)N(C)c1nnn[n-]1 1333646966 1170329330 /nfs/dbraw/zinc/32/93/30/1170329330.db2.gz JXYLXHRSOKKFDN-UHFFFAOYSA-N -1 0 155.161 -0.428 20 0 ABADRM CO[N-]C(=O)CNc1ncccn1 1333855985 1170330555 /nfs/dbraw/zinc/33/05/55/1170330555.db2.gz ZWRUIRFLYQMLCF-UHFFFAOYSA-N -1 0 182.183 -0.434 20 0 ABADRM CO[N-]C(=O)CNc1ccc(C)nn1 1333855494 1170331391 /nfs/dbraw/zinc/33/13/91/1170331391.db2.gz VJZYIIMBSHEVOI-UHFFFAOYSA-N -1 0 196.210 -0.125 20 0 ABADRM CO[N-]C(=O)CNc1cc(=O)[nH]cn1 1333806557 1170332141 /nfs/dbraw/zinc/33/21/41/1170332141.db2.gz AHFCSCPERALBEG-UHFFFAOYSA-N -1 0 198.182 -0.728 20 0 ABADRM CO[N-]C(=O)CNCc1ncc(C)o1 1333781704 1170332733 /nfs/dbraw/zinc/33/27/33/1170332733.db2.gz KMBLHMUNLLOJEJ-UHFFFAOYSA-N -1 0 199.210 -0.250 20 0 ABADRM c1cc(COCc2nnn[n-]2)no1 1334034615 1170333878 /nfs/dbraw/zinc/33/38/78/1170333878.db2.gz QANXIIPKLMHMRJ-UHFFFAOYSA-N -1 0 181.155 -0.096 20 0 ABADRM Cc1n[nH]nc1[N-]S(C)(=O)=O 1334041434 1170333980 /nfs/dbraw/zinc/33/39/80/1170333980.db2.gz PZFJCEJDYUSPSB-UHFFFAOYSA-N -1 0 176.201 -0.515 20 0 ABADRM Cn1cc(COCc2nnn[n-]2)nn1 1334031896 1170336160 /nfs/dbraw/zinc/33/61/60/1170336160.db2.gz GXCKJNQFADLOEU-UHFFFAOYSA-N -1 0 195.186 -0.955 20 0 ABADRM CN(C(=O)CO)C(C)(C)CC(=O)[O-] 1334199290 1170336745 /nfs/dbraw/zinc/33/67/45/1170336745.db2.gz SRRNWQDUJJBAHE-UHFFFAOYSA-N -1 0 189.211 -0.310 20 0 ABADRM Cn1cnc(C(=O)NCCC(=O)[O-])n1 1334156079 1170339670 /nfs/dbraw/zinc/33/96/70/1170339670.db2.gz LTNXLCZZBZLNIV-UHFFFAOYSA-N -1 0 198.182 -0.980 20 0 ABADRM CCCOCC(=O)N(C)c1nnn[n-]1 1334274087 1170340281 /nfs/dbraw/zinc/34/02/81/1170340281.db2.gz LOOIXLPTADFKAE-UHFFFAOYSA-N -1 0 199.214 -0.411 20 0 ABADRM CO[C@@H](C)CC(=O)N(C)c1nnn[n-]1 1334274510 1170341448 /nfs/dbraw/zinc/34/14/48/1170341448.db2.gz UCYUWPFUCPMEQV-YFKPBYRVSA-N -1 0 199.214 -0.413 20 0 ABADRM CO[C@H](C)CC(=O)N(C)c1nnn[n-]1 1334274509 1170341482 /nfs/dbraw/zinc/34/14/82/1170341482.db2.gz UCYUWPFUCPMEQV-RXMQYKEDSA-N -1 0 199.214 -0.413 20 0 ABADRM CCO[C@H](C)C(=O)N(C)c1nnn[n-]1 1335061266 1170347403 /nfs/dbraw/zinc/34/74/03/1170347403.db2.gz YKIQAHNDNJMJKG-RXMQYKEDSA-N -1 0 199.214 -0.413 20 0 ABADRM CCO[C@@H](C)C(=O)N(C)c1nnn[n-]1 1335061267 1170348580 /nfs/dbraw/zinc/34/85/80/1170348580.db2.gz YKIQAHNDNJMJKG-YFKPBYRVSA-N -1 0 199.214 -0.413 20 0 ABADRM CC(=O)CCC(=O)N(C)c1nnn[n-]1 1335079130 1170350237 /nfs/dbraw/zinc/35/02/37/1170350237.db2.gz VIKCBCFPWPEVME-UHFFFAOYSA-N -1 0 197.198 -0.468 20 0 ABADRM O=C([N-]N1CCOC1=O)c1cnco1 1335416483 1170355114 /nfs/dbraw/zinc/35/51/14/1170355114.db2.gz FLAFBMWRGQICDA-UHFFFAOYSA-N -1 0 197.150 -0.228 20 0 ABADRM Cc1cc(=O)[nH]c(NC(CO)CO)n1 1336528391 1170373557 /nfs/dbraw/zinc/37/35/57/1170373557.db2.gz VZSKHLQKCRRXIL-UHFFFAOYSA-N -1 0 199.210 -0.744 20 0 ABADRM Cn1ncc(C(=O)[O-])c1NC(N)=O 685968341 976096579 /nfs/dbraw/zinc/09/65/79/976096579.db2.gz WBMJGGJWRXJFKN-UHFFFAOYSA-N -1 0 184.155 -0.391 20 0 ABADRM CC[C@@H](F)C(=O)N(C)c1nnn[n-]1 1337350189 1170391137 /nfs/dbraw/zinc/39/11/37/1170391137.db2.gz PESKZVBFCKXKMN-SCSAIBSYSA-N -1 0 187.178 -0.089 20 0 ABADRM CC[C@H](F)C(=O)N(C)c1nnn[n-]1 1337350188 1170392007 /nfs/dbraw/zinc/39/20/07/1170392007.db2.gz PESKZVBFCKXKMN-BYPYZUCNSA-N -1 0 187.178 -0.089 20 0 ABADRM CO[N-]C(=O)CNC(=O)[C@H]1C[C@@H]1F 1337568222 1170394095 /nfs/dbraw/zinc/39/40/95/1170394095.db2.gz WNRUCAPNLFBVGK-WHFBIAKZSA-N -1 0 190.174 -0.862 20 0 ABADRM CO[N-]C(=O)CNC(=O)[C@@H]1C[C@H]1F 1337568219 1170394240 /nfs/dbraw/zinc/39/42/40/1170394240.db2.gz WNRUCAPNLFBVGK-RFZPGFLSSA-N -1 0 190.174 -0.862 20 0 ABADRM CO[N-]C(=O)CNC(=O)[C@@H]1C[C@@H]1F 1337568221 1170394341 /nfs/dbraw/zinc/39/43/41/1170394341.db2.gz WNRUCAPNLFBVGK-UHNVWZDZSA-N -1 0 190.174 -0.862 20 0 ABADRM CO[N-]C(=O)CNC(=O)[C@H]1C[C@H]1F 1337568218 1170394516 /nfs/dbraw/zinc/39/45/16/1170394516.db2.gz WNRUCAPNLFBVGK-CRCLSJGQSA-N -1 0 190.174 -0.862 20 0 ABADRM CC(=O)N[C@@]1(CC(=O)[O-])CCOC1 686797878 976116619 /nfs/dbraw/zinc/11/66/19/976116619.db2.gz JAKZRPOJXYTLPL-MRVPVSSYSA-N -1 0 187.195 -0.244 20 0 ABADRM CC(=O)N[C@]1(CC(=O)[O-])CCOC1 686797879 976116874 /nfs/dbraw/zinc/11/68/74/976116874.db2.gz JAKZRPOJXYTLPL-QMMMGPOBSA-N -1 0 187.195 -0.244 20 0 ABADRM COCCCC(=O)N(C)c1nnn[n-]1 1338075346 1170404935 /nfs/dbraw/zinc/40/49/35/1170404935.db2.gz DEBJIFXXBNAWJH-UHFFFAOYSA-N -1 0 199.214 -0.411 20 0 ABADRM O=C(CCCc1nnn[n-]1)N1CCC1 1338188485 1170407519 /nfs/dbraw/zinc/40/75/19/1170407519.db2.gz ZLCGTZNFARXFNB-UHFFFAOYSA-N -1 0 195.226 -0.245 20 0 ABADRM Cn1[n-]nnc1=N[C@@H]1C[C@@H]2CC[C@H]1O2 1338445065 1170410682 /nfs/dbraw/zinc/41/06/82/1170410682.db2.gz SDHALBMKLKQXGO-RRKCRQDMSA-N -1 0 195.226 -0.636 20 0 ABADRM CC[C@@H](F)C(=O)Nc1nn[nH]n1 1338849774 1170413014 /nfs/dbraw/zinc/41/30/14/1170413014.db2.gz GTBGJJCKITUEER-GSVOUGTGSA-N -1 0 173.151 -0.114 20 0 ABADRM CC[C@H](F)C(=O)Nc1nn[nH]n1 1338850072 1170413421 /nfs/dbraw/zinc/41/34/21/1170413421.db2.gz GTBGJJCKITUEER-VKHMYHEASA-N -1 0 173.151 -0.114 20 0 ABADRM NOCC(=O)[N-]O[C@@H]1CCCCO1 1340012960 1170422948 /nfs/dbraw/zinc/42/29/48/1170422948.db2.gz QOICWCOJWMVGPP-SSDOTTSWSA-N -1 0 190.199 -0.549 20 0 ABADRM NOCC(=O)[N-]O[C@H]1CCCCO1 1340012962 1170422984 /nfs/dbraw/zinc/42/29/84/1170422984.db2.gz QOICWCOJWMVGPP-ZETCQYMHSA-N -1 0 190.199 -0.549 20 0 ABADRM O=C(NCc1nc(=O)o[n-]1)C1CCC1 1341051073 1170431709 /nfs/dbraw/zinc/43/17/09/1170431709.db2.gz FGZGVSCQPPHYLY-UHFFFAOYSA-N -1 0 197.194 -0.221 20 0 ABADRM Cc1[n-]n(C)c(=O)c1C(=O)NC1CC1 1341508837 1170436896 /nfs/dbraw/zinc/43/68/96/1170436896.db2.gz SWHZQVQODKEIHS-SSDOTTSWSA-N -1 0 195.222 -0.271 20 0 ABADRM Cc1[n-]n(C)c(=O)c1C(=O)NC1CC1 1341508838 1170437004 /nfs/dbraw/zinc/43/70/04/1170437004.db2.gz SWHZQVQODKEIHS-ZETCQYMHSA-N -1 0 195.222 -0.271 20 0 ABADRM O=C(CCF)OCc1nnn[n-]1 1343953462 1170459162 /nfs/dbraw/zinc/45/91/62/1170459162.db2.gz KGKTZRKAHMMWIM-UHFFFAOYSA-N -1 0 174.135 -0.398 20 0 ABADRM C[C@@H]1C[C@H]1C(=O)OCc1nnn[n-]1 1343955106 1170459185 /nfs/dbraw/zinc/45/91/85/1170459185.db2.gz WINOFDCHKVHUDF-RFZPGFLSSA-N -1 0 182.183 -0.101 20 0 ABADRM O=C(OCc1nnn[n-]1)C1CC1 1343940834 1170459550 /nfs/dbraw/zinc/45/95/50/1170459550.db2.gz LTKDLJDMORZLHI-UHFFFAOYSA-N -1 0 168.156 -0.347 20 0 ABADRM CC(=O)CCC(=O)OCc1nnn[n-]1 1343954467 1170459756 /nfs/dbraw/zinc/45/97/56/1170459756.db2.gz VNDTZADJLUFMEG-UHFFFAOYSA-N -1 0 198.182 -0.388 20 0 ABADRM CCOCC(=O)OCc1nnn[n-]1 1343952976 1170461001 /nfs/dbraw/zinc/46/10/01/1170461001.db2.gz FHOYAOZTYXICGE-UHFFFAOYSA-N -1 0 186.171 -0.721 20 0 ABADRM C[C@H]1C[C@@H]1C(=O)OCc1nnn[n-]1 1345158158 1170469435 /nfs/dbraw/zinc/46/94/35/1170469435.db2.gz WINOFDCHKVHUDF-WHFBIAKZSA-N -1 0 182.183 -0.101 20 0 ABADRM O=C(Cn1ncnn1)[N-]OCC1CC1 1347009875 1170487010 /nfs/dbraw/zinc/48/70/10/1170487010.db2.gz SWXVNBHZNXXYHJ-UHFFFAOYSA-N -1 0 197.198 -0.869 20 0 ABADRM CCc1nc([N-]S(C)(=O)=O)n[nH]1 1347760440 1170494596 /nfs/dbraw/zinc/49/45/96/1170494596.db2.gz VXMANAWVWGXBPJ-UHFFFAOYSA-N -1 0 190.228 -0.261 20 0 ABADRM O=C(NCc1nnn[n-]1)[C@@H]1C[C@H]1F 1348832788 1170506793 /nfs/dbraw/zinc/50/67/93/1170506793.db2.gz YKNYLPRFHCWRHY-QWWZWVQMSA-N -1 0 185.162 -0.826 20 0 ABADRM O=C(NCc1nnn[n-]1)[C@H]1C[C@H]1F 1348832786 1170505619 /nfs/dbraw/zinc/50/56/19/1170505619.db2.gz YKNYLPRFHCWRHY-IUYQGCFVSA-N -1 0 185.162 -0.826 20 0 ABADRM O=C(NCc1nnn[n-]1)[C@@H]1C[C@@H]1F 1348832762 1170506876 /nfs/dbraw/zinc/50/68/76/1170506876.db2.gz YKNYLPRFHCWRHY-DMTCNVIQSA-N -1 0 185.162 -0.826 20 0 ABADRM C=C=CCNC(=O)NCC(=O)[N-]OC 1349123341 1170509096 /nfs/dbraw/zinc/50/90/96/1170509096.db2.gz MQURHFWCUGMYIR-UHFFFAOYSA-N -1 0 199.210 -0.696 20 0 ABADRM O=C(Nc1cn[nH]c1)c1n[nH]c(=O)[n-]1 1349761219 1170513572 /nfs/dbraw/zinc/51/35/72/1170513572.db2.gz AQFKGWHMYQKFHB-UHFFFAOYSA-N -1 0 194.154 -0.514 20 0 ABADRM C[C@@H](NC(=O)Cc1ncc[nH]1)C(=O)[O-] 1350601222 1170520781 /nfs/dbraw/zinc/52/07/81/1170520781.db2.gz WFCHUYHTUFCZQO-RXMQYKEDSA-N -1 0 197.194 -0.459 20 0 ABADRM C[C@H](CO)NC(=O)c1cc(=O)n(C)[n-]1 1350544024 1170520815 /nfs/dbraw/zinc/52/08/15/1170520815.db2.gz CMQROVFNUSIYQH-RXMQYKEDSA-N -1 0 199.210 -0.764 20 0 ABADRM CN(C(=O)CC(C)(C)O)c1nnn[n-]1 1350825404 1170521970 /nfs/dbraw/zinc/52/19/70/1170521970.db2.gz XYNUKYGIGFQEOZ-UHFFFAOYSA-N -1 0 199.214 -0.677 20 0 ABADRM NC(=O)CCCc1nnn[n-]1 1352186803 1170528545 /nfs/dbraw/zinc/52/85/45/1170528545.db2.gz ZMZNJMSEJNISBH-UHFFFAOYSA-N -1 0 155.161 -0.992 20 0 ABADRM CNC(=O)CCCc1nnn[n-]1 1352190381 1170528755 /nfs/dbraw/zinc/52/87/55/1170528755.db2.gz LSWOXCKKDAGTKO-UHFFFAOYSA-N -1 0 169.188 -0.732 20 0 ABADRM CC(=O)c1cc(=O)n(-c2nnc[nH]2)[n-]1 1352084435 1170529754 /nfs/dbraw/zinc/52/97/54/1170529754.db2.gz NRQRFUQRTBNYGF-UHFFFAOYSA-N -1 0 193.166 -0.514 20 0 ABADRM CO[N-]C(=O)CNCc1ccon1 1352088590 1170530249 /nfs/dbraw/zinc/53/02/49/1170530249.db2.gz NXKAAMYPBDGGGQ-UHFFFAOYSA-N -1 0 185.183 -0.558 20 0 ABADRM CO[N-]C(=O)CNc1ncc(C)cn1 1352087291 1170530303 /nfs/dbraw/zinc/53/03/03/1170530303.db2.gz OVSJJBTYJJNZRK-UHFFFAOYSA-N -1 0 196.210 -0.125 20 0 ABADRM CN(C(=O)C(F)F)c1nnn[n-]1 1353527085 1170539785 /nfs/dbraw/zinc/53/97/85/1170539785.db2.gz GTHAXIFWMYZZDP-UHFFFAOYSA-N -1 0 177.114 -0.572 20 0 ABADRM CC[C@@H](F)C(=O)NCc1nnn[n-]1 1353571816 1170539389 /nfs/dbraw/zinc/53/93/89/1170539389.db2.gz DBMFBYVYFWUAMT-SCSAIBSYSA-N -1 0 187.178 -0.436 20 0 ABADRM CO[C@@H](C)C(=O)N(C)c1nnn[n-]1 1353528859 1170540141 /nfs/dbraw/zinc/54/01/41/1170540141.db2.gz YFFIDWISWLMBIV-BYPYZUCNSA-N -1 0 185.187 -0.803 20 0 ABADRM CC[C@H](F)C(=O)NCc1nnn[n-]1 1353571811 1170540643 /nfs/dbraw/zinc/54/06/43/1170540643.db2.gz DBMFBYVYFWUAMT-BYPYZUCNSA-N -1 0 187.178 -0.436 20 0 ABADRM CO[C@H](C)C(=O)N(C)c1nnn[n-]1 1353528866 1170540712 /nfs/dbraw/zinc/54/07/12/1170540712.db2.gz YFFIDWISWLMBIV-SCSAIBSYSA-N -1 0 185.187 -0.803 20 0 ABADRM C[C@H](NC(=O)Cc1ncc[nH]1)C(=O)[O-] 1353897595 1170542083 /nfs/dbraw/zinc/54/20/83/1170542083.db2.gz WFCHUYHTUFCZQO-YFKPBYRVSA-N -1 0 197.194 -0.459 20 0 ABADRM CC[C@H](F)C(=O)NCC(=O)[N-]OC 1355057156 1170551496 /nfs/dbraw/zinc/55/14/96/1170551496.db2.gz CWHFPQPIJPMWKK-YFKPBYRVSA-N -1 0 192.190 -0.472 20 0 ABADRM CC[C@@H](F)C(=O)NCC(=O)[N-]OC 1355057142 1170551502 /nfs/dbraw/zinc/55/15/02/1170551502.db2.gz CWHFPQPIJPMWKK-RXMQYKEDSA-N -1 0 192.190 -0.472 20 0 ABADRM CO[N-]C(=O)CNc1ncncc1C 1355346804 1170552729 /nfs/dbraw/zinc/55/27/29/1170552729.db2.gz XUUASTXGBAYIFU-UHFFFAOYSA-N -1 0 196.210 -0.125 20 0 ABADRM CO[N-]C(=O)CNc1ccncc1F 1355345908 1170554490 /nfs/dbraw/zinc/55/44/90/1170554490.db2.gz PTIMTANEUVWILU-UHFFFAOYSA-N -1 0 199.185 -0.268 20 0 ABADRM CO[C@@H]1C[C@H]1C(=O)N1CC[C@H]1C(=O)[O-] 690033557 976274909 /nfs/dbraw/zinc/27/49/09/976274909.db2.gz WRWXPRAYSWKSML-DSYKOEDSSA-N -1 0 199.206 -0.293 20 0 ABADRM CO[C@@H]1C[C@H]1C(=O)N1CC[C@@H]1C(=O)[O-] 690033559 976274964 /nfs/dbraw/zinc/27/49/64/976274964.db2.gz WRWXPRAYSWKSML-FSDSQADBSA-N -1 0 199.206 -0.293 20 0 ABADRM CN(C(=O)c1cnco1)c1nnn[n-]1 1470572267 1170592752 /nfs/dbraw/zinc/59/27/52/1170592752.db2.gz QZYUPRUJUSCNSY-UHFFFAOYSA-N -1 0 194.154 -0.536 20 0 ABADRM C[C@H]1OCCO[C@H]1C(=O)[O-] 690689960 976326720 /nfs/dbraw/zinc/32/67/20/976326720.db2.gz ORABVXWUIHLPPW-RFZPGFLSSA-N -1 0 146.142 -0.125 20 0 ABADRM C[C@@H]1C[C@@H]1C(=O)OCc1nnn[n-]1 1515654914 1170614717 /nfs/dbraw/zinc/61/47/17/1170614717.db2.gz WINOFDCHKVHUDF-UHNVWZDZSA-N -1 0 182.183 -0.101 20 0 ABADRM C[C@H]1C[C@H]1C(=O)OCc1nnn[n-]1 1515654908 1170615337 /nfs/dbraw/zinc/61/53/37/1170615337.db2.gz WINOFDCHKVHUDF-CRCLSJGQSA-N -1 0 182.183 -0.101 20 0 ABADRM O=C(Cn1ncnn1)[N-]OC1CCC1 1520220241 1170623612 /nfs/dbraw/zinc/62/36/12/1170623612.db2.gz NPTPRDUBYGHTKA-UHFFFAOYSA-N -1 0 197.198 -0.727 20 0 ABADRM COC(=O)c1[nH]cnc1NC(=O)CO 1521259959 1170625905 /nfs/dbraw/zinc/62/59/05/1170625905.db2.gz DWFIRSXWXMEKIH-UHFFFAOYSA-N -1 0 199.166 -0.873 20 0 ABADRM O=C(OCc1nnn[n-]1)[C@@H]1C[C@H]1F 1526054203 1170635847 /nfs/dbraw/zinc/63/58/47/1170635847.db2.gz UBNICOMZOPJISC-QWWZWVQMSA-N -1 0 186.146 -0.399 20 0 ABADRM O=C(OCc1nnn[n-]1)[C@@H]1C[C@@H]1F 1526054165 1170636009 /nfs/dbraw/zinc/63/60/09/1170636009.db2.gz UBNICOMZOPJISC-DMTCNVIQSA-N -1 0 186.146 -0.399 20 0 ABADRM O=C(OCc1nnn[n-]1)[C@H]1C[C@H]1F 1526054202 1170636021 /nfs/dbraw/zinc/63/60/21/1170636021.db2.gz UBNICOMZOPJISC-IUYQGCFVSA-N -1 0 186.146 -0.399 20 0 ABADRM O=C(OCc1nnn[n-]1)[C@H]1C[C@@H]1F 1526054201 1170636623 /nfs/dbraw/zinc/63/66/23/1170636623.db2.gz UBNICOMZOPJISC-IMJSIDKUSA-N -1 0 186.146 -0.399 20 0 ABADRM CN(C(=O)c1cocn1)c1nnn[n-]1 1539041323 1170645403 /nfs/dbraw/zinc/64/54/03/1170645403.db2.gz SIXZCTMRSVHXJT-UHFFFAOYSA-N -1 0 194.154 -0.536 20 0 ABADRM CC(C)(CO)Cn1cnc(C(=O)[O-])n1 691456025 976356889 /nfs/dbraw/zinc/35/68/89/976356889.db2.gz DQDIXDCICHIPSB-UHFFFAOYSA-N -1 0 199.210 -0.005 20 0 ABADRM CCN(C)C(=O)c1n[nH]c(=O)[n-]c1=O 1540619832 1170647206 /nfs/dbraw/zinc/64/72/06/1170647206.db2.gz REKYITZYNWFKBF-UHFFFAOYSA-N -1 0 198.182 -0.625 20 0 ABADRM CN(C(=O)c1cc[nH]n1)c1nnn[n-]1 1557697812 1170653841 /nfs/dbraw/zinc/65/38/41/1170653841.db2.gz UBRXPJFEBSFKJG-UHFFFAOYSA-N -1 0 193.170 -0.801 20 0 ABADRM O=C([O-])CNC(=O)c1n[nH]cc1F 1574893271 1170686551 /nfs/dbraw/zinc/68/65/51/1170686551.db2.gz YUXWHAZBVZWBCF-UHFFFAOYSA-N -1 0 187.130 -0.637 20 0 ABADRM O=C(CO)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@H]12 1601329948 1170772851 /nfs/dbraw/zinc/77/28/51/1170772851.db2.gz CWZIWXIGHWLJRD-UCROKIRRSA-N -1 0 199.206 -0.796 20 0 ABADRM Cc1nc(C(=O)[O-])cn1CC(N)=O 1600685485 1170773186 /nfs/dbraw/zinc/77/31/86/1170773186.db2.gz NSMQEHHTZWSCGX-UHFFFAOYSA-N -1 0 183.167 -0.625 20 0 ABADRM Cn1cnc(CNC(=O)CC(=O)[O-])c1 1600989150 1170773266 /nfs/dbraw/zinc/77/32/66/1170773266.db2.gz VTULPZVZKLPASP-UHFFFAOYSA-N -1 0 197.194 -0.489 20 0 ABADRM Cn1cnc(=O)n1CC1(C(=O)[O-])CC1 1600986849 1170773283 /nfs/dbraw/zinc/77/32/83/1170773283.db2.gz FIQVDOXGYPXTRM-UHFFFAOYSA-N -1 0 197.194 -0.553 20 0 ABADRM Cn1ccnc1NC(=O)CC(=O)[O-] 1600986574 1170773314 /nfs/dbraw/zinc/77/33/14/1170773314.db2.gz LOOCCJZWEUNONX-UHFFFAOYSA-N -1 0 183.167 -0.167 20 0 ABADRM Cn1nc(NC(=O)CO)cc1C(=O)[O-] 1601012855 1170773341 /nfs/dbraw/zinc/77/33/41/1170773341.db2.gz GDADATUMJLVJLO-UHFFFAOYSA-N -1 0 199.166 -0.951 20 0 ABADRM O=C(N[C@H]1C[C@H](O)C1)[C@H]1C[C@H]1C(=O)[O-] 1601578168 1170773456 /nfs/dbraw/zinc/77/34/56/1170773456.db2.gz VAWYFUJJLZFQDQ-ZTYPAOSTSA-N -1 0 199.206 -0.653 20 0 ABADRM O=C(Nn1cccn1)[C@H]1C[C@H]1C(=O)[O-] 1601634398 1170773676 /nfs/dbraw/zinc/77/36/76/1170773676.db2.gz DSLCBYCIRRPYII-NTSWFWBYSA-N -1 0 195.178 -0.326 20 0 ABADRM Cn1ncn(CCCCC(=O)[O-])c1=O 1601040298 1170773792 /nfs/dbraw/zinc/77/37/92/1170773792.db2.gz YWSWULUAOVHHHW-UHFFFAOYSA-N -1 0 199.210 -0.163 20 0 ABADRM O=C(NCCF)NC[C@H](F)C(=O)[O-] 1601501670 1170773821 /nfs/dbraw/zinc/77/38/21/1170773821.db2.gz JLFDOHUOZLVNLC-BYPYZUCNSA-N -1 0 196.153 -0.322 20 0 ABADRM O=C(CO)Nc1ccc(C(=O)[O-])nc1 1601329927 1170774011 /nfs/dbraw/zinc/77/40/11/1170774011.db2.gz BOIGXROOFNPEFH-UHFFFAOYSA-N -1 0 196.162 -0.289 20 0 ABADRM Cc1nc(C(=O)[O-])cn1CCC(N)=O 1600685600 1170774052 /nfs/dbraw/zinc/77/40/52/1170774052.db2.gz SVSMQWOQFJHYFC-UHFFFAOYSA-N -1 0 197.194 -0.235 20 0 ABADRM Cn1cnc(C(=O)OCC(=O)[O-])c1 1600989871 1170774069 /nfs/dbraw/zinc/77/40/69/1170774069.db2.gz GNQAUSYCCYQHKW-UHFFFAOYSA-N -1 0 184.151 -0.339 20 0 ABADRM NC(CCO)=NOCCCC(=O)[O-] 1601176715 1170774154 /nfs/dbraw/zinc/77/41/54/1170774154.db2.gz JBNCIKDNWVVANG-UHFFFAOYSA-N -1 0 190.199 -0.268 20 0 ABADRM Cn1cc(C(N)=O)c(NCC(=O)[O-])n1 1600938945 1170774183 /nfs/dbraw/zinc/77/41/83/1170774183.db2.gz MVSVCXVVDDDSAX-UHFFFAOYSA-N -1 0 198.182 -0.985 20 0 ABADRM O=C(N[C@@H](CO)C(=O)[O-])c1cc[nH]c1 1601420139 1170774346 /nfs/dbraw/zinc/77/43/46/1170774346.db2.gz RLSSIVJDLOEIFV-LURJTMIESA-N -1 0 198.178 -0.810 20 0 ABADRM O=C(Nn1cnnc1)[C@H]1C[C@H]1C(=O)[O-] 1601635164 1170774689 /nfs/dbraw/zinc/77/46/89/1170774689.db2.gz SCZYWTLWHYABKF-CRCLSJGQSA-N -1 0 196.166 -0.931 20 0 ABADRM Cc1nnn(NC(=O)CC(=O)[O-])c1C 1600802173 1170774708 /nfs/dbraw/zinc/77/47/08/1170774708.db2.gz PSUNKANKSPVJFZ-UHFFFAOYSA-N -1 0 198.182 -0.560 20 0 ABADRM NC(CO)=NOCCCCC(=O)[O-] 1601135964 1170774867 /nfs/dbraw/zinc/77/48/67/1170774867.db2.gz YEMLYKLPJQWXDV-UHFFFAOYSA-N -1 0 190.199 -0.268 20 0 ABADRM NCC(F)(F)CC(=O)NCC(=O)[O-] 1601181612 1170775081 /nfs/dbraw/zinc/77/50/81/1170775081.db2.gz IREQODUUUVZQRF-UHFFFAOYSA-N -1 0 196.153 -0.829 20 0 ABADRM Cc1nc(C(=O)[O-])cn1CCO 1600685871 1170775104 /nfs/dbraw/zinc/77/51/04/1170775104.db2.gz HCHBGXLLACVQIT-UHFFFAOYSA-N -1 0 170.168 -0.118 20 0 ABADRM Cn1c(C(N)=O)ccc1C(=O)[O-] 1600908921 1170775119 /nfs/dbraw/zinc/77/51/19/1170775119.db2.gz XYGALDCUEYPZOS-UHFFFAOYSA-N -1 0 168.152 -0.178 20 0 ABADRM NC(=O)c1ccnn1CCCC(=O)[O-] 1601171251 1170775132 /nfs/dbraw/zinc/77/51/32/1170775132.db2.gz OBVIHEANMOBAHW-UHFFFAOYSA-N -1 0 197.194 -0.153 20 0 ABADRM O=C(N[C@]1(C(=O)[O-])C[C@H](O)C1)C1CC1 1601578602 1170775282 /nfs/dbraw/zinc/77/52/82/1170775282.db2.gz QTZFWZWVMUFUOF-KZCWHLCOSA-N -1 0 199.206 -0.509 20 0 ABADRM Cc1nnc(NC(=O)CC(=O)[O-])n1C 1600798299 1170775395 /nfs/dbraw/zinc/77/53/95/1170775395.db2.gz VCBPBKKZYATCHK-UHFFFAOYSA-N -1 0 198.182 -0.463 20 0 ABADRM Cn1cc(NC(=O)CO)cc1C(=O)[O-] 1600961168 1170775733 /nfs/dbraw/zinc/77/57/33/1170775733.db2.gz UJQXHZYMLLPGTP-UHFFFAOYSA-N -1 0 198.178 -0.346 20 0 ABADRM Cn1cc(C(=O)[O-])c(NC(=O)CO)n1 1600932612 1170775780 /nfs/dbraw/zinc/77/57/80/1170775780.db2.gz HAUFSISNPHKQHZ-UHFFFAOYSA-N -1 0 199.166 -0.951 20 0 ABADRM NC(=O)c1cn(CCCC(=O)[O-])nn1 1601169862 1170775905 /nfs/dbraw/zinc/77/59/05/1170775905.db2.gz JIQQLGMCAKUTIF-UHFFFAOYSA-N -1 0 198.182 -0.758 20 0 ABADRM Cn1ncnc1C(=O)NCCC(=O)[O-] 1601038933 1170776147 /nfs/dbraw/zinc/77/61/47/1170776147.db2.gz ULUQQYUUGBDZFX-UHFFFAOYSA-N -1 0 198.182 -0.980 20 0 ABADRM Cn1cncc1C(=O)OCC(=O)[O-] 1600993764 1170776221 /nfs/dbraw/zinc/77/62/21/1170776221.db2.gz VIJJFCULUUDHKT-UHFFFAOYSA-N -1 0 184.151 -0.339 20 0 ABADRM Cn1ncn(CC2(C(=O)[O-])CC2)c1=O 1601040016 1170776332 /nfs/dbraw/zinc/77/63/32/1170776332.db2.gz SARBKPIUZFQKBF-UHFFFAOYSA-N -1 0 197.194 -0.553 20 0 ABADRM O=C(CO)N[C@H]1C[C@@H]2C[C@]2(C(=O)[O-])C1 1601330011 1170776388 /nfs/dbraw/zinc/77/63/88/1170776388.db2.gz GVIORMAOHYILKC-JHEQGTHGSA-N -1 0 199.206 -0.652 20 0 ABADRM O=C(N[C@H](CO)C(=O)[O-])c1cc[nH]c1 1601420140 1170776397 /nfs/dbraw/zinc/77/63/97/1170776397.db2.gz RLSSIVJDLOEIFV-ZCFIWIBFSA-N -1 0 198.178 -0.810 20 0 ABADRM O=C([O-])CC(=O)N1CC2(CCOC2)C1 1601886953 1170776567 /nfs/dbraw/zinc/77/65/67/1170776567.db2.gz SMBKQTOKBMKCJJ-UHFFFAOYSA-N -1 0 199.206 -0.290 20 0 ABADRM O=C([O-])CSc1nnc2[nH]cnn12 1602103777 1170776701 /nfs/dbraw/zinc/77/67/01/1170776701.db2.gz STLVJZONSSBGFQ-UHFFFAOYSA-N -1 0 199.195 -0.371 20 0 ABADRM O=C([O-])[C@H]1CCN(Cc2cn[nH]n2)C1 1601828637 1170776755 /nfs/dbraw/zinc/77/67/55/1170776755.db2.gz SGFMDHYHDLJGEZ-LURJTMIESA-N -1 0 196.210 -0.289 20 0 ABADRM O=C([O-])CC(=O)NOCC1CC1 1601888060 1170776812 /nfs/dbraw/zinc/77/68/12/1170776812.db2.gz JQLBAJBNJVRODS-UHFFFAOYSA-N -1 0 173.168 -0.081 20 0 ABADRM O=C([O-])c1cc(=O)n(CCCO)cn1 1602238411 1170777129 /nfs/dbraw/zinc/77/71/29/1170777129.db2.gz NRZWYNDQLAPKQM-UHFFFAOYSA-N -1 0 198.178 -0.676 20 0 ABADRM O=C([O-])CCNC(=O)OC1COC1 1602023159 1170777224 /nfs/dbraw/zinc/77/72/24/1170777224.db2.gz GASZFVPMJDKLGO-UHFFFAOYSA-N -1 0 189.167 -0.414 20 0 ABADRM O=C([O-])[C@@H]1CCN1C(=O)C1=COCC1 1601833842 1170777357 /nfs/dbraw/zinc/77/73/57/1170777357.db2.gz OODINJKPCMMDNW-ZETCQYMHSA-N -1 0 197.190 -0.024 20 0 ABADRM O=C([O-])CC(=O)N1C[C@H]2C[C@@]2(CO)C1 1601886633 1170777455 /nfs/dbraw/zinc/77/74/55/1170777455.db2.gz RLMFFUZFNWWFFN-MUWHJKNJSA-N -1 0 199.206 -0.698 20 0 ABADRM O=C([O-])COC(=O)c1cnsn1 1602075488 1170777667 /nfs/dbraw/zinc/77/76/67/1170777667.db2.gz FFZYSMHLTVYBJL-UHFFFAOYSA-N -1 0 188.164 -0.221 20 0 ABADRM O=C([O-])C1(O)CN(c2cnccn2)C1 1601725986 1170777763 /nfs/dbraw/zinc/77/77/63/1170777763.db2.gz BLVRSSPQTPLCSS-UHFFFAOYSA-N -1 0 195.178 -0.888 20 0 ABADRM O=C([O-])c1ccc(C(=O)NCCO)[nH]1 1602322310 1170777774 /nfs/dbraw/zinc/77/77/74/1170777774.db2.gz HFVPNSBUTYENQR-UHFFFAOYSA-N -1 0 198.178 -0.565 20 0 ABADRM O=C([O-])[C@H]1CCN1C(=O)C1=COCC1 1601833841 1170777855 /nfs/dbraw/zinc/77/78/55/1170777855.db2.gz OODINJKPCMMDNW-SSDOTTSWSA-N -1 0 197.190 -0.024 20 0 ABADRM O=C([O-])CCNC(=O)CCF 1602015665 1170777872 /nfs/dbraw/zinc/77/78/72/1170777872.db2.gz FOKOJVDCBFLCEC-UHFFFAOYSA-N -1 0 163.148 -0.063 20 0 ABADRM O=C([O-])COCC(=O)OCCF 1602077899 1170777942 /nfs/dbraw/zinc/77/79/42/1170777942.db2.gz YLSOZZHXGDZKEH-UHFFFAOYSA-N -1 0 180.131 -0.400 20 0 ABADRM O=C([O-])CC(=O)N[C@@H]1C[C@@H]2CC[C@H]1O2 1601888364 1170778054 /nfs/dbraw/zinc/77/80/54/1170778054.db2.gz ZYHFDLHEXNZKRD-RRKCRQDMSA-N -1 0 199.206 -0.103 20 0 ABADRM O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CC[C@H]1CO 1602194087 1170778093 /nfs/dbraw/zinc/77/80/93/1170778093.db2.gz JGUNIHXCGBZNCW-LYFYHCNISA-N -1 0 199.206 -0.700 20 0 ABADRM O=C([O-])C1(O)CN(CC2(F)CC2)C1 1601722956 1170778201 /nfs/dbraw/zinc/77/82/01/1170778201.db2.gz PJFRJDDANAZPAI-UHFFFAOYSA-N -1 0 189.186 -0.380 20 0 ABADRM O=C([O-])COC(=O)C1(CCO)CC1 1602076448 1170778353 /nfs/dbraw/zinc/77/83/53/1170778353.db2.gz LDPYRAWQVYIDDY-UHFFFAOYSA-N -1 0 188.179 -0.223 20 0 ABADRM O=C([O-])[C@@H](F)CNC(=O)N1CCC1 1602170434 1170778369 /nfs/dbraw/zinc/77/83/69/1170778369.db2.gz XFPLBZBBMSTYIZ-YFKPBYRVSA-N -1 0 190.174 -0.176 20 0 ABADRM O=C([O-])[C@@H]1CCN(Cc2cn[nH]n2)C1 1601828638 1170778450 /nfs/dbraw/zinc/77/84/50/1170778450.db2.gz SGFMDHYHDLJGEZ-ZCFIWIBFSA-N -1 0 196.210 -0.289 20 0 ABADRM O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CC[C@@H]1CO 1602194086 1170778641 /nfs/dbraw/zinc/77/86/41/1170778641.db2.gz JGUNIHXCGBZNCW-DSYKOEDSSA-N -1 0 199.206 -0.700 20 0 ABADRM O=C([O-])C1CN(C(=O)CCF)C1 1601841168 1170778656 /nfs/dbraw/zinc/77/86/56/1170778656.db2.gz AYNWRIXJPOGEHV-UHFFFAOYSA-N -1 0 175.159 -0.111 20 0 ABADRM O=C([O-])CC1(COC(=O)CO)CC1 1601919817 1170778665 /nfs/dbraw/zinc/77/86/65/1170778665.db2.gz GNPUKWQIHZLHQG-UHFFFAOYSA-N -1 0 188.179 -0.223 20 0 ABADRM O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CC(F)C1 1602194327 1170778953 /nfs/dbraw/zinc/77/89/53/1170778953.db2.gz XYRWEWIPXLMUJE-NTSWFWBYSA-N -1 0 187.170 -0.113 20 0 ABADRM O=C([O-])CC(=O)N1CCCOC1 1601885066 1170778999 /nfs/dbraw/zinc/77/89/99/1170778999.db2.gz DEULVJHLYWUFJS-UHFFFAOYSA-N -1 0 173.168 -0.333 20 0 ABADRM O=C([O-])CC(=O)N1CCOC1 1601887678 1170779072 /nfs/dbraw/zinc/77/90/72/1170779072.db2.gz VUNIUJXVVLEIPT-UHFFFAOYSA-N -1 0 159.141 -0.723 20 0 ABADRM O=C([O-])Cn1cc(C2(O)CCC2)nn1 1602159823 1170779082 /nfs/dbraw/zinc/77/90/82/1170779082.db2.gz FFSYTGKSPGRYFX-UHFFFAOYSA-N -1 0 197.194 -0.266 20 0 ABADRM O=C([O-])[C@@H]1[C@H]2CN(C(=O)CCO)C[C@H]21 1602206916 1170779114 /nfs/dbraw/zinc/77/91/14/1170779114.db2.gz MORXKVVCOKPUQE-BDINMYNLSA-N -1 0 199.206 -0.842 20 0 ABADRM O=C([O-])COC(=O)CCF 1602077307 1170779207 /nfs/dbraw/zinc/77/92/07/1170779207.db2.gz VDCJGUANXGWYMD-UHFFFAOYSA-N -1 0 150.105 -0.026 20 0 ABADRM O=C([O-])CC(=O)NC1(CCO)CC1 1601887441 1170779305 /nfs/dbraw/zinc/77/93/05/1170779305.db2.gz NMAAOAUQXPVULZ-UHFFFAOYSA-N -1 0 187.195 -0.508 20 0 ABADRM O=C([O-])CC(=O)N1CC(F)(F)C1 1601886637 1170779330 /nfs/dbraw/zinc/77/93/30/1170779330.db2.gz RMDHYJCSUSJIME-UHFFFAOYSA-N -1 0 179.122 -0.061 20 0 ABADRM O=C([O-])[C@H](CO)NC(=O)C1(F)CC1 1602208919 1170779517 /nfs/dbraw/zinc/77/95/17/1170779517.db2.gz OHIGXAAOJUGWTQ-BYPYZUCNSA-N -1 0 191.158 -0.950 20 0 ABADRM O=C([O-])COC(=O)Cc1cncnc1 1602076884 1170779916 /nfs/dbraw/zinc/77/99/16/1170779916.db2.gz BHBIJKOINGISJS-UHFFFAOYSA-N -1 0 196.162 -0.353 20 0 ABADRM O=C([O-])CC(=O)N1C[C@@H]2C[C@]2(CO)C1 1601886632 1170779947 /nfs/dbraw/zinc/77/99/47/1170779947.db2.gz RLMFFUZFNWWFFN-IMTBSYHQSA-N -1 0 199.206 -0.698 20 0 ABADRM O=C([O-])c1ncn(CC2(O)CCC2)n1 1602580354 1170780432 /nfs/dbraw/zinc/78/04/32/1170780432.db2.gz VIDBVZOLXOFRJM-UHFFFAOYSA-N -1 0 197.194 -0.109 20 0 ABADRM O=C1OCC[C@@H]1N[C@@H](C(=O)[O-])C1CC1 1602663339 1170780619 /nfs/dbraw/zinc/78/06/19/1170780619.db2.gz PDCXVWNMPQGGNG-NKWVEPMBSA-N -1 0 199.206 -0.245 20 0 ABADRM O=C1CC(NC(=O)C2(C(=O)[O-])CC2)C1 1602636021 1170781292 /nfs/dbraw/zinc/78/12/92/1170781292.db2.gz AORVDCXFHBJQPX-UHFFFAOYSA-N -1 0 197.190 -0.301 20 0 ABADRM O=C1OCC[C@@H]1N[C@H](C(=O)[O-])C1CC1 1602663338 1170781594 /nfs/dbraw/zinc/78/15/94/1170781594.db2.gz PDCXVWNMPQGGNG-BQBZGAKWSA-N -1 0 199.206 -0.245 20 0 ABADRM O=C1CC(NC(=O)[C@H]2C[C@H]2C(=O)[O-])C1 1602634952 1170781824 /nfs/dbraw/zinc/78/18/24/1170781824.db2.gz CDVRJIWAMCISNS-NKWVEPMBSA-N -1 0 197.190 -0.445 20 0 ABADRM O=C([O-])c1cnn(CCCO)c(=O)c1 1602545555 1170782113 /nfs/dbraw/zinc/78/21/13/1170782113.db2.gz USPBHESRSDWXFP-UHFFFAOYSA-N -1 0 198.178 -0.676 20 0 ABADRM O=C1OCC[C@H]1N[C@@H](C(=O)[O-])C1CC1 1602663340 1170782577 /nfs/dbraw/zinc/78/25/77/1170782577.db2.gz PDCXVWNMPQGGNG-RNFRBKRXSA-N -1 0 199.206 -0.245 20 0 ABADRM O=C([O-])c1ncn(Cn2cccn2)n1 1602581425 1170783397 /nfs/dbraw/zinc/78/33/97/1170783397.db2.gz WCKSVNXLTHGDCI-UHFFFAOYSA-N -1 0 193.166 -0.321 20 0 ABADRM O=C([O-])[C@@H](N[C@@H]1CCOC1=O)C1CC1 1602663341 1170783758 /nfs/dbraw/zinc/78/37/58/1170783758.db2.gz PDCXVWNMPQGGNG-RQJHMYQMSA-N -1 0 199.206 -0.245 20 0 ABADRM C/C(=C/CN1CC(=O)N(C)C1)C(=O)[O-] 1602963249 1170784101 /nfs/dbraw/zinc/78/41/01/1170784101.db2.gz ZYEASQXQTJHKJS-CLTKARDFSA-N -1 0 198.222 -0.251 20 0 ABADRM CC(C)(O)C(=O)N[C@H](CF)C(=O)[O-] 1603685391 1170784486 /nfs/dbraw/zinc/78/44/86/1170784486.db2.gz DJQDAVNAOWBXOP-SCSAIBSYSA-N -1 0 193.174 -0.704 20 0 ABADRM CC(=O)Cn1nc(C(=O)[O-])ccc1=O 1603005876 1170784602 /nfs/dbraw/zinc/78/46/02/1170784602.db2.gz XYQGZGZPICZSKJ-UHFFFAOYSA-N -1 0 196.162 -0.470 20 0 ABADRM CC(=O)Cn1cnc(C(=O)[O-])n1 1603004637 1170784719 /nfs/dbraw/zinc/78/47/19/1170784719.db2.gz CGSMOAVPZXQWCL-UHFFFAOYSA-N -1 0 169.140 -0.435 20 0 ABADRM CC(=O)Cn1cc(-c2nnn[n-]2)nn1 1602916278 1170784757 /nfs/dbraw/zinc/78/47/57/1170784757.db2.gz BVLXFQNXVBUGMI-UHFFFAOYSA-N -1 0 193.170 -0.953 20 0 ABADRM CC(=O)COC(=O)C1(C(=O)[O-])CC1 1603001845 1170784831 /nfs/dbraw/zinc/78/48/31/1170784831.db2.gz JHKCVUWAYJZFPE-UHFFFAOYSA-N -1 0 186.163 -0.017 20 0 ABADRM CC(=O)CCN(C)C(=O)CC(=O)[O-] 1603000318 1170784848 /nfs/dbraw/zinc/78/48/48/1170784848.db2.gz BASYGFDCEGHMIH-UHFFFAOYSA-N -1 0 187.195 -0.101 20 0 ABADRM C/C(=C\COC(=O)CO)C(=O)[O-] 1602979269 1170785151 /nfs/dbraw/zinc/78/51/51/1170785151.db2.gz GXURYABEQONMPK-GORDUTHDSA-N -1 0 174.152 -0.447 20 0 ABADRM CC(=O)O[C@@H](C)C(=O)NCC(=O)[O-] 1603086306 1170785231 /nfs/dbraw/zinc/78/52/31/1170785231.db2.gz GDFWBBPZFZWOCA-BYPYZUCNSA-N -1 0 189.167 -0.861 20 0 ABADRM C/C(=C\C(=O)[O-])Cn1cnn(C)c1=O 1602959686 1170785301 /nfs/dbraw/zinc/78/53/01/1170785301.db2.gz FYCFXPKSVDKAHY-ZZXKWVIFSA-N -1 0 197.194 -0.387 20 0 ABADRM C/C(=C/C(=O)[O-])Cn1cnn(C)c1=O 1602959685 1170785373 /nfs/dbraw/zinc/78/53/73/1170785373.db2.gz FYCFXPKSVDKAHY-UTCJRWHESA-N -1 0 197.194 -0.387 20 0 ABADRM C/C(=C/COC(=O)CO)C(=O)[O-] 1602979268 1170785461 /nfs/dbraw/zinc/78/54/61/1170785461.db2.gz GXURYABEQONMPK-DJWKRKHSSA-N -1 0 174.152 -0.447 20 0 ABADRM CC(=O)OCn1cnc(C(=O)[O-])n1 1603088134 1170785574 /nfs/dbraw/zinc/78/55/74/1170785574.db2.gz SVCXGDFEHXORRC-UHFFFAOYSA-N -1 0 185.139 -0.503 20 0 ABADRM CC(C)(O)CONC(=O)CC(=O)[O-] 1603692615 1170785776 /nfs/dbraw/zinc/78/57/76/1170785776.db2.gz QCZQDIRYYOQXTN-UHFFFAOYSA-N -1 0 191.183 -0.720 20 0 ABADRM CC(=O)O[C@H](C)C(=O)NCC(=O)[O-] 1603086307 1170785788 /nfs/dbraw/zinc/78/57/88/1170785788.db2.gz GDFWBBPZFZWOCA-SCSAIBSYSA-N -1 0 189.167 -0.861 20 0 ABADRM CC(C)(O)C(=O)N1CC[C@@H]1C(=O)[O-] 1603685935 1170786018 /nfs/dbraw/zinc/78/60/18/1170786018.db2.gz MMIKBSKEFMWGGF-RXMQYKEDSA-N -1 0 187.195 -0.557 20 0 ABADRM C/C(=C\CN1CC(=O)N(C)C1)C(=O)[O-] 1602963250 1170787005 /nfs/dbraw/zinc/78/70/05/1170787005.db2.gz ZYEASQXQTJHKJS-XVNBXDOJSA-N -1 0 198.222 -0.251 20 0 ABADRM CC(C)(O)C(=O)N[C@@H](CF)C(=O)[O-] 1603685390 1170787257 /nfs/dbraw/zinc/78/72/57/1170787257.db2.gz DJQDAVNAOWBXOP-BYPYZUCNSA-N -1 0 193.174 -0.704 20 0 ABADRM CC(C)(O)C(=O)N1CC[C@H]1C(=O)[O-] 1603685940 1170787485 /nfs/dbraw/zinc/78/74/85/1170787485.db2.gz MMIKBSKEFMWGGF-YFKPBYRVSA-N -1 0 187.195 -0.557 20 0 ABADRM C[C@H](CC(=O)[O-])C(=O)Nn1ccnn1 1604096251 1170788022 /nfs/dbraw/zinc/78/80/22/1170788022.db2.gz OHLQYLGHIOABQR-RXMQYKEDSA-N -1 0 198.182 -0.541 20 0 ABADRM C[C@@H](OC(=O)C1COC1)C(=O)[O-] 1604396967 1170788045 /nfs/dbraw/zinc/78/80/45/1170788045.db2.gz JVWFHYNMCUVYPK-SCSAIBSYSA-N -1 0 174.152 -0.351 20 0 ABADRM C/C=C\[C@@H](O)C(=O)N[C@@H](C)C(=O)[O-] 1604846878 1170788272 /nfs/dbraw/zinc/78/82/72/1170788272.db2.gz PUCTVBVKQSTNFG-MDQSYURESA-N -1 0 187.195 -0.487 20 0 ABADRM C[C@@H](O)C(=O)NC[C@H]1C[C@H]1C(=O)[O-] 1604378317 1170788284 /nfs/dbraw/zinc/78/82/84/1170788284.db2.gz MYVGVKXCVCWCHP-HSUXUTPPSA-N -1 0 187.195 -0.796 20 0 ABADRM C/C=C/[C@@H](O)C(=O)NCC(=O)[O-] 1604844953 1170788345 /nfs/dbraw/zinc/78/83/45/1170788345.db2.gz CFWQEBBHLQURHO-WVSAJJKCSA-N -1 0 173.168 -0.876 20 0 ABADRM C[C@@H](O)[C@@H](C)n1cnc(C(=O)[O-])n1 1604379289 1170788361 /nfs/dbraw/zinc/78/83/61/1170788361.db2.gz PQQZKAHIAUGUSJ-RFZPGFLSSA-N -1 0 185.183 -0.082 20 0 ABADRM C/C=C/[C@H](O)C(=O)NCC(=O)[O-] 1604844948 1170788366 /nfs/dbraw/zinc/78/83/66/1170788366.db2.gz CFWQEBBHLQURHO-HRJJCQLASA-N -1 0 173.168 -0.876 20 0 ABADRM C[C@H](O)[C@@H](C)n1cnc(C(=O)[O-])n1 1604379291 1170788382 /nfs/dbraw/zinc/78/83/82/1170788382.db2.gz PQQZKAHIAUGUSJ-UHNVWZDZSA-N -1 0 185.183 -0.082 20 0 ABADRM C/C=C\[C@H](O)C(=O)N[C@@H](C)C(=O)[O-] 1604846870 1170788500 /nfs/dbraw/zinc/78/85/00/1170788500.db2.gz PUCTVBVKQSTNFG-CREQNIJZSA-N -1 0 187.195 -0.487 20 0 ABADRM CCC(=O)CNC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 1604853550 1170788643 /nfs/dbraw/zinc/78/86/43/1170788643.db2.gz UAVCSKUMIAQCMJ-RQJHMYQMSA-N -1 0 199.206 -0.198 20 0 ABADRM C[C@@H](CC(=O)[O-])C(=O)Nn1ccnn1 1604096252 1170788883 /nfs/dbraw/zinc/78/88/83/1170788883.db2.gz OHLQYLGHIOABQR-YFKPBYRVSA-N -1 0 198.182 -0.541 20 0 ABADRM C/C=C\[C@@H](O)C(=O)NCC(=O)[O-] 1604844952 1170788918 /nfs/dbraw/zinc/78/89/18/1170788918.db2.gz CFWQEBBHLQURHO-RLUJCOFPSA-N -1 0 173.168 -0.876 20 0 ABADRM C[C@@H]([C@@H](C)O)n1cnc(C(=O)[O-])n1 1604379275 1170788953 /nfs/dbraw/zinc/78/89/53/1170788953.db2.gz PQQZKAHIAUGUSJ-CRCLSJGQSA-N -1 0 185.183 -0.082 20 0 ABADRM C/C=C\[C@H](O)C(=O)NCC(=O)[O-] 1604844951 1170788970 /nfs/dbraw/zinc/78/89/70/1170788970.db2.gz CFWQEBBHLQURHO-KQLGLEPJSA-N -1 0 173.168 -0.876 20 0 ABADRM CCC(=O)CNC(=O)[C@H]1C[C@H]1C(=O)[O-] 1604853549 1170788990 /nfs/dbraw/zinc/78/89/90/1170788990.db2.gz UAVCSKUMIAQCMJ-NKWVEPMBSA-N -1 0 199.206 -0.198 20 0 ABADRM C[C@@H]1CC(=O)NN1CCCC(=O)[O-] 1604647713 1170789282 /nfs/dbraw/zinc/78/92/82/1170789282.db2.gz UMBSVJXHRRMDBS-ZCFIWIBFSA-N -1 0 186.211 -0.023 20 0 ABADRM C[C@@H](O)c1cn(C2(C(=O)[O-])CC2)nn1 1604388933 1170789384 /nfs/dbraw/zinc/78/93/84/1170789384.db2.gz KCGVUMRLPBDNHJ-RXMQYKEDSA-N -1 0 197.194 -0.095 20 0 ABADRM C[C@H](/C=C/C(=O)[O-])NS(C)(=O)=O 1604062121 1170789442 /nfs/dbraw/zinc/78/94/42/1170789442.db2.gz ZLDAQCUEUBMNAD-QLSVQJPWSA-N -1 0 193.224 -0.435 20 0 ABADRM C/C=C/[C@H](O)C(=O)N[C@@H](C)C(=O)[O-] 1604846880 1170789530 /nfs/dbraw/zinc/78/95/30/1170789530.db2.gz PUCTVBVKQSTNFG-WFYOFFIASA-N -1 0 187.195 -0.487 20 0 ABADRM CCNc1ccnc(-c2nnn[n-]2)n1 1604360237 1170789546 /nfs/dbraw/zinc/78/95/46/1170789546.db2.gz KFBDRUIHOUKASR-UHFFFAOYSA-N -1 0 191.198 -0.490 20 0 ABADRM C/C=C/[C@@H](O)C(=O)N[C@@H](C)C(=O)[O-] 1604846879 1170789637 /nfs/dbraw/zinc/78/96/37/1170789637.db2.gz PUCTVBVKQSTNFG-NBZFHMRBSA-N -1 0 187.195 -0.487 20 0 ABADRM C[C@@](CO)(NC(=O)CCF)C(=O)[O-] 1604192599 1170789647 /nfs/dbraw/zinc/78/96/47/1170789647.db2.gz XEJWCWYZPBNFNX-ZETCQYMHSA-N -1 0 193.174 -0.702 20 0 ABADRM C[C@@H](/C=C/C(=O)[O-])NC(=O)[C@@H](C)O 1604056413 1170789827 /nfs/dbraw/zinc/78/98/27/1170789827.db2.gz UNMYFNHLYAUNOX-NBZFHMRBSA-N -1 0 187.195 -0.487 20 0 ABADRM C[C@@H](/C=C/C(=O)[O-])NS(C)(=O)=O 1604062116 1170790136 /nfs/dbraw/zinc/79/01/36/1170790136.db2.gz ZLDAQCUEUBMNAD-BHYDHMSTSA-N -1 0 193.224 -0.435 20 0 ABADRM C[C@@H](CC(=O)[O-])C(=O)N1CC=C(N)N1 1604097242 1170790169 /nfs/dbraw/zinc/79/01/69/1170790169.db2.gz RZKZYQJNPHVGBP-YFKPBYRVSA-N -1 0 199.210 -0.756 20 0 ABADRM C[C@@H](/C=C\C(=O)[O-])NS(C)(=O)=O 1604062122 1170790217 /nfs/dbraw/zinc/79/02/17/1170790217.db2.gz ZLDAQCUEUBMNAD-XUELKZDXSA-N -1 0 193.224 -0.435 20 0 ABADRM C[C@]1(C(=O)[O-])CC[N@H+](CC(=O)[O-])C1 1604500091 1170790317 /nfs/dbraw/zinc/79/03/17/1170790317.db2.gz GZARKYAHVQNCGC-QMMMGPOBSA-N -1 0 187.195 -0.132 20 0 ABADRM C[C@@]1(C(=O)[O-])CC[N@H+](CC(=O)[O-])C1 1604500090 1170790428 /nfs/dbraw/zinc/79/04/28/1170790428.db2.gz GZARKYAHVQNCGC-MRVPVSSYSA-N -1 0 187.195 -0.132 20 0 ABADRM C[C@H](OC(=O)C1COC1)C(=O)[O-] 1604396963 1170790470 /nfs/dbraw/zinc/79/04/70/1170790470.db2.gz JVWFHYNMCUVYPK-BYPYZUCNSA-N -1 0 174.152 -0.351 20 0 ABADRM CCC(=O)C1(C(=O)NCC(=O)[O-])CC1 1604851184 1170790488 /nfs/dbraw/zinc/79/04/88/1170790488.db2.gz CZOURPLPPBSXPJ-UHFFFAOYSA-N -1 0 199.206 -0.054 20 0 ABADRM CCCn1cc(-c2nnn[n-]2)nn1 1604252111 1170790550 /nfs/dbraw/zinc/79/05/50/1170790550.db2.gz MOVZZDKAJUZBPV-UHFFFAOYSA-N -1 0 179.187 -0.132 20 0 ABADRM CC1(CC(=O)NCC(=O)[O-])COC1 1604569589 1170790586 /nfs/dbraw/zinc/79/05/86/1170790586.db2.gz ZCEBHRCKPCMLNM-UHFFFAOYSA-N -1 0 187.195 -0.386 20 0 ABADRM C[C@](CO)(NCc1cc[nH]n1)C(=O)[O-] 1604197603 1170790673 /nfs/dbraw/zinc/79/06/73/1170790673.db2.gz YBVGNIOSHXIZHH-MRVPVSSYSA-N -1 0 199.210 -0.665 20 0 ABADRM C[C@H]1CC(=O)NN1CCCC(=O)[O-] 1604647712 1170790744 /nfs/dbraw/zinc/79/07/44/1170790744.db2.gz UMBSVJXHRRMDBS-LURJTMIESA-N -1 0 186.211 -0.023 20 0 ABADRM C[C@H](/C=C\C(=O)[O-])NS(C)(=O)=O 1604062120 1170790836 /nfs/dbraw/zinc/79/08/36/1170790836.db2.gz ZLDAQCUEUBMNAD-CLBPYYFESA-N -1 0 193.224 -0.435 20 0 ABADRM C[C@@H](/C=C\C(=O)[O-])NC(=O)[C@@H](C)O 1604056412 1170790919 /nfs/dbraw/zinc/79/09/19/1170790919.db2.gz UNMYFNHLYAUNOX-MDQSYURESA-N -1 0 187.195 -0.487 20 0 ABADRM C[C@H](O)c1cn(C2(C(=O)[O-])CC2)nn1 1604388934 1170790928 /nfs/dbraw/zinc/79/09/28/1170790928.db2.gz KCGVUMRLPBDNHJ-YFKPBYRVSA-N -1 0 197.194 -0.095 20 0 ABADRM C[C@H](CC(=O)[O-])C(=O)N1CC=C(N)N1 1604097241 1170791100 /nfs/dbraw/zinc/79/11/00/1170791100.db2.gz RZKZYQJNPHVGBP-RXMQYKEDSA-N -1 0 199.210 -0.756 20 0 ABADRM C[C@](CO)(NC(=O)CCF)C(=O)[O-] 1604192598 1170791156 /nfs/dbraw/zinc/79/11/56/1170791156.db2.gz XEJWCWYZPBNFNX-SSDOTTSWSA-N -1 0 193.174 -0.702 20 0 ABADRM C[C@H](O)[C@H](C)n1cnc(C(=O)[O-])n1 1604379293 1170791165 /nfs/dbraw/zinc/79/11/65/1170791165.db2.gz PQQZKAHIAUGUSJ-WHFBIAKZSA-N -1 0 185.183 -0.082 20 0 ABADRM C[C@@](CO)(NCc1cc[nH]n1)C(=O)[O-] 1604197604 1170791193 /nfs/dbraw/zinc/79/11/93/1170791193.db2.gz YBVGNIOSHXIZHH-QMMMGPOBSA-N -1 0 199.210 -0.665 20 0 ABADRM CC[C@@](C)(O)C(=O)NCCC(=O)[O-] 1604913675 1170791411 /nfs/dbraw/zinc/79/14/11/1170791411.db2.gz FBDIUXWNIVHOEO-MRVPVSSYSA-N -1 0 189.211 -0.262 20 0 ABADRM CCOCCONC(=O)CC(=O)[O-] 1605639884 1170791846 /nfs/dbraw/zinc/79/18/46/1170791846.db2.gz WJIVFICUARFTQT-UHFFFAOYSA-N -1 0 191.183 -0.455 20 0 ABADRM CC[C@@H]([NH2+]CC(=O)[N-]OC)C(=O)[O-] 1605096050 1170791919 /nfs/dbraw/zinc/79/19/19/1170791919.db2.gz PQJPPPSINTULKB-RXMQYKEDSA-N -1 0 190.199 -0.883 20 0 ABADRM CC[C@H]([NH2+]CC(=O)[N-]OC)C(=O)[O-] 1605096051 1170791972 /nfs/dbraw/zinc/79/19/72/1170791972.db2.gz PQJPPPSINTULKB-YFKPBYRVSA-N -1 0 190.199 -0.883 20 0 ABADRM CC[C@@H](C(=O)[O-])C(=O)OCC(N)=O 1604881279 1170792319 /nfs/dbraw/zinc/79/23/19/1170792319.db2.gz HWRZGZSVIOURCG-BYPYZUCNSA-N -1 0 189.167 -0.874 20 0 ABADRM CC[C@H](F)C(=O)N[C@@H](CO)C(=O)[O-] 1605068922 1170792659 /nfs/dbraw/zinc/79/26/59/1170792659.db2.gz OJZIHLZCRCMXIT-WHFBIAKZSA-N -1 0 193.174 -0.704 20 0 ABADRM CN(C#N)C(=O)c1cc(C(=O)[O-])on1 1605951996 1170792824 /nfs/dbraw/zinc/79/28/24/1170792824.db2.gz OBQJXACMSZPRHZ-UHFFFAOYSA-N -1 0 195.134 -0.074 20 0 ABADRM CC[C@H](C(=O)[O-])C(=O)OCC(N)=O 1604881287 1170792845 /nfs/dbraw/zinc/79/28/45/1170792845.db2.gz HWRZGZSVIOURCG-SCSAIBSYSA-N -1 0 189.167 -0.874 20 0 ABADRM CO[C@@H]1CN([C@@H](C)C(=O)[O-])CCO1 1606773643 1170797857 /nfs/dbraw/zinc/79/78/57/1170797857.db2.gz YLHYNHZELXZUAM-BQBZGAKWSA-N -1 0 189.211 -0.236 20 0 ABADRM O=C([O-])C1(C(=O)OCCCO)CC1 1608567038 1170801820 /nfs/dbraw/zinc/80/18/20/1170801820.db2.gz IPRMXUOPOSOLTN-UHFFFAOYSA-N -1 0 188.179 -0.223 20 0 ABADRM CN(C#N)C(=O)[C@H]1CC[C@@H](C(=O)[O-])O1 1605950236 1170793998 /nfs/dbraw/zinc/79/39/98/1170793998.db2.gz ATYGRSGHRTXGSU-RITPCOANSA-N -1 0 198.178 -0.442 20 0 ABADRM CC[C@@H](F)C(=O)N[C@@H](CO)C(=O)[O-] 1605068921 1170794017 /nfs/dbraw/zinc/79/40/17/1170794017.db2.gz OJZIHLZCRCMXIT-UHNVWZDZSA-N -1 0 193.174 -0.704 20 0 ABADRM CC[C@](C)(O)C(=O)NCCC(=O)[O-] 1604913676 1170794664 /nfs/dbraw/zinc/79/46/64/1170794664.db2.gz FBDIUXWNIVHOEO-QMMMGPOBSA-N -1 0 189.211 -0.262 20 0 ABADRM CC[C@@H](O)Cn1cnc(C(=O)[O-])n1 1605749089 1170794873 /nfs/dbraw/zinc/79/48/73/1170794873.db2.gz VUMOQKUFFZQJQN-RXMQYKEDSA-N -1 0 185.183 -0.253 20 0 ABADRM CCN(CC(=O)[O-])CN1CCC1=O 1605415752 1170794909 /nfs/dbraw/zinc/79/49/09/1170794909.db2.gz PRFXUTCODUVZLO-UHFFFAOYSA-N -1 0 186.211 -0.417 20 0 ABADRM CO[C@@H]1CN([C@H](C)C(=O)[O-])CCO1 1606773646 1170795226 /nfs/dbraw/zinc/79/52/26/1170795226.db2.gz YLHYNHZELXZUAM-RQJHMYQMSA-N -1 0 189.211 -0.236 20 0 ABADRM CO[C@H]1CN([C@@H](C)C(=O)[O-])CCO1 1606773644 1170795256 /nfs/dbraw/zinc/79/52/56/1170795256.db2.gz YLHYNHZELXZUAM-NKWVEPMBSA-N -1 0 189.211 -0.236 20 0 ABADRM CON(C)CCC(=O)NCC(=O)[O-] 1606989441 1170795382 /nfs/dbraw/zinc/79/53/82/1170795382.db2.gz DDZVAKAQQWLFFR-UHFFFAOYSA-N -1 0 190.199 -0.930 20 0 ABADRM CON(C(=O)CO)[C@@H](C)CC(=O)[O-] 1606986236 1170795558 /nfs/dbraw/zinc/79/55/58/1170795558.db2.gz FCXSJUPOIUQTLJ-YFKPBYRVSA-N -1 0 191.183 -0.768 20 0 ABADRM CONC(=O)NCC1(C(=O)[O-])CC1 1606996268 1170795690 /nfs/dbraw/zinc/79/56/90/1170795690.db2.gz PRCYUYDXPZNSSN-UHFFFAOYSA-N -1 0 188.183 -0.288 20 0 ABADRM C[C@H]1CN(C(N)=O)C[C@@H](C(=O)[O-])O1 1607474436 1170795896 /nfs/dbraw/zinc/79/58/96/1170795896.db2.gz AAUQPRLYPBLJIM-WHFBIAKZSA-N -1 0 188.183 -0.761 20 0 ABADRM COC[C@@H](OC)C(=O)OCC(=O)[O-] 1606823881 1170795984 /nfs/dbraw/zinc/79/59/84/1170795984.db2.gz ZUMDLYMWFYPPOP-RXMQYKEDSA-N -1 0 192.167 -0.724 20 0 ABADRM CS(=O)(=O)N[C@H]1CC[C@H]1C(=O)[O-] 1607374259 1170796029 /nfs/dbraw/zinc/79/60/29/1170796029.db2.gz XMADUDRBIUDXJK-UHNVWZDZSA-N -1 0 193.224 -0.601 20 0 ABADRM COC[C@H](OC)C(=O)OCC(=O)[O-] 1606823884 1170796076 /nfs/dbraw/zinc/79/60/76/1170796076.db2.gz ZUMDLYMWFYPPOP-YFKPBYRVSA-N -1 0 192.167 -0.724 20 0 ABADRM CONC(=O)c1cc(C(=O)[O-])on1 1606996249 1170796172 /nfs/dbraw/zinc/79/61/72/1170796172.db2.gz OSLXCOJEEIRKNV-UHFFFAOYSA-N -1 0 186.123 -0.336 20 0 ABADRM Cc1cncn1CC(=O)OCC(=O)[O-] 1607914385 1170796228 /nfs/dbraw/zinc/79/62/28/1170796228.db2.gz UZUZCDZGMTXWQH-UHFFFAOYSA-N -1 0 198.178 -0.181 20 0 ABADRM COC/C=C\C(=O)N1CC(C(=O)[O-])C1 1606848991 1170796258 /nfs/dbraw/zinc/79/62/58/1170796258.db2.gz FQZOSDUSMVNXKZ-IHWYPQMZSA-N -1 0 199.206 -0.268 20 0 ABADRM CO[C@H]1CN([C@H](C)C(=O)[O-])CCO1 1606773645 1170796267 /nfs/dbraw/zinc/79/62/67/1170796267.db2.gz YLHYNHZELXZUAM-RNFRBKRXSA-N -1 0 189.211 -0.236 20 0 ABADRM CON(C)Cn1cc(C(=O)[O-])nn1 1606989738 1170796308 /nfs/dbraw/zinc/79/63/08/1170796308.db2.gz QFNAVTSGRUGDML-UHFFFAOYSA-N -1 0 186.171 -0.573 20 0 ABADRM C[C@@H](O)C(=O)N[C@@H](CCF)C(=O)[O-] 1607424081 1170796425 /nfs/dbraw/zinc/79/64/25/1170796425.db2.gz CXPPNEBWIRYYMD-UHNVWZDZSA-N -1 0 193.174 -0.704 20 0 ABADRM Cn1ccc(C(=O)OCC(=O)[O-])n1 1608125833 1170796607 /nfs/dbraw/zinc/79/66/07/1170796607.db2.gz YJVYETDAPVIIAM-UHFFFAOYSA-N -1 0 184.151 -0.339 20 0 ABADRM COC/C=C/C(=O)N1CC(C(=O)[O-])C1 1606848993 1170796624 /nfs/dbraw/zinc/79/66/24/1170796624.db2.gz FQZOSDUSMVNXKZ-NSCUHMNNSA-N -1 0 199.206 -0.268 20 0 ABADRM CON(C(=O)CO)[C@H](C)CC(=O)[O-] 1606986235 1170796791 /nfs/dbraw/zinc/79/67/91/1170796791.db2.gz FCXSJUPOIUQTLJ-RXMQYKEDSA-N -1 0 191.183 -0.768 20 0 ABADRM CONC(=O)N[C@H]1C[C@H](C(=O)[O-])C1 1606996253 1170797216 /nfs/dbraw/zinc/79/72/16/1170797216.db2.gz PAWWWYJHAUFFLQ-URHBZAFASA-N -1 0 188.183 -0.290 20 0 ABADRM CONC(=O)NC[C@@H]1C[C@@H]1C(=O)[O-] 1606996078 1170797764 /nfs/dbraw/zinc/79/77/64/1170797764.db2.gz KEJWJLSXCQTXJR-WHFBIAKZSA-N -1 0 188.183 -0.432 20 0 ABADRM c1c(-c2nnn[n-]2)nnn1CC1CC1 1607113681 1170797772 /nfs/dbraw/zinc/79/77/72/1170797772.db2.gz DCZYHRMQJHAMAJ-UHFFFAOYSA-N -1 0 191.198 -0.132 20 0 ABADRM NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1 1608234939 1170798098 /nfs/dbraw/zinc/79/80/98/1170798098.db2.gz QRTZFYBDODRXRI-NTSWFWBYSA-N -1 0 187.195 -0.258 20 0 ABADRM CSCC(=O)NC[C@H](F)C(=O)[O-] 1607393640 1170798213 /nfs/dbraw/zinc/79/82/13/1170798213.db2.gz GEWOGJQVXNOWNG-BYPYZUCNSA-N -1 0 195.215 -0.112 20 0 ABADRM C[C@@H](O)[C@H](NC(=O)CCF)C(=O)[O-] 1607424046 1170798295 /nfs/dbraw/zinc/79/82/95/1170798295.db2.gz LYNRMOPFDPDVIQ-XINAWCOVSA-N -1 0 193.174 -0.704 20 0 ABADRM C[C@@H](O)C(=O)N[C@H](CCF)C(=O)[O-] 1607424080 1170798331 /nfs/dbraw/zinc/79/83/31/1170798331.db2.gz CXPPNEBWIRYYMD-RFZPGFLSSA-N -1 0 193.174 -0.704 20 0 ABADRM C[C@H](C(=O)[O-])N(C)c1ncnc(N)n1 1607452036 1170798347 /nfs/dbraw/zinc/79/83/47/1170798347.db2.gz HNWSAMFUECUKLU-SCSAIBSYSA-N -1 0 197.198 -0.637 20 0 ABADRM Cc1cc(NC(=O)CO)c(C(=O)[O-])[nH]1 1607679870 1170798374 /nfs/dbraw/zinc/79/83/74/1170798374.db2.gz MKYTVGSLORPPCU-UHFFFAOYSA-N -1 0 198.178 -0.048 20 0 ABADRM C[C@H](NC(=O)CC1COC1)C(=O)[O-] 1607454624 1170798380 /nfs/dbraw/zinc/79/83/80/1170798380.db2.gz NFWZHNNHAYPPTQ-YFKPBYRVSA-N -1 0 187.195 -0.388 20 0 ABADRM Cn1cnc(=O)n1CCCCC(=O)[O-] 1608131981 1170798439 /nfs/dbraw/zinc/79/84/39/1170798439.db2.gz UEJOSQBSMATSPQ-UHFFFAOYSA-N -1 0 199.210 -0.163 20 0 ABADRM O=C1CN(CC2(C(=O)[O-])CC2)CCN1 1609041149 1170798947 /nfs/dbraw/zinc/79/89/47/1170798947.db2.gz QEXZFHHACQYKEZ-UHFFFAOYSA-N -1 0 198.222 -0.717 20 0 ABADRM NS(=O)(=O)CC1(C(=O)[O-])CCC1 1608259014 1170799062 /nfs/dbraw/zinc/79/90/62/1170799062.db2.gz DGPYZSNIHGNDJO-UHFFFAOYSA-N -1 0 193.224 -0.470 20 0 ABADRM O=C([O-])[C@@H](F)CNC(=O)[C@@H]1C[C@@H]1F 1608456724 1170799152 /nfs/dbraw/zinc/79/91/52/1170799152.db2.gz ADCUCLDIJQOVSE-WISUUJSJSA-N -1 0 193.149 -0.117 20 0 ABADRM O=C([O-])C[N@@H+]1CC2CC1(C(=O)[O-])C2 1608748435 1170799278 /nfs/dbraw/zinc/79/92/78/1170799278.db2.gz XFXQLMVOMRPVFG-UHFFFAOYSA-N -1 0 185.179 -0.380 20 0 ABADRM O=C([O-])C1(O)CN(Cc2cocn2)C1 1608580073 1170799547 /nfs/dbraw/zinc/79/95/47/1170799547.db2.gz ZGDXHQOUYKHVNW-UHFFFAOYSA-N -1 0 198.178 -0.694 20 0 ABADRM O=C([O-])[C@@H](F)CNC(=O)[C@@H]1C[C@H]1F 1608456723 1170799589 /nfs/dbraw/zinc/79/95/89/1170799589.db2.gz ADCUCLDIJQOVSE-WDCZJNDASA-N -1 0 193.149 -0.117 20 0 ABADRM O=C([O-])[C@H]1CCN1C(=O)CC1COC1 1608639095 1170799634 /nfs/dbraw/zinc/79/96/34/1170799634.db2.gz PDMIWPLUJQQWMX-SSDOTTSWSA-N -1 0 199.206 -0.292 20 0 ABADRM O=C([O-])c1cc(=O)n(CCF)cn1 1608833065 1170799648 /nfs/dbraw/zinc/79/96/48/1170799648.db2.gz UBXKDGIGELKJRF-UHFFFAOYSA-N -1 0 186.142 -0.089 20 0 ABADRM O=C([O-])[C@@H]1CCN1C(=O)CC1COC1 1608639096 1170799683 /nfs/dbraw/zinc/79/96/83/1170799683.db2.gz PDMIWPLUJQQWMX-ZETCQYMHSA-N -1 0 199.206 -0.292 20 0 ABADRM O=C([O-])c1nccc(N2CC(O)C2)n1 1608997425 1170799716 /nfs/dbraw/zinc/79/97/16/1170799716.db2.gz AEMVWHONVBNLIL-UHFFFAOYSA-N -1 0 195.178 -0.644 20 0 ABADRM O=C([O-])[C@@H](F)CNC(=O)[C@H]1C[C@H]1F 1608456722 1170799829 /nfs/dbraw/zinc/79/98/29/1170799829.db2.gz ADCUCLDIJQOVSE-LMVFSUKVSA-N -1 0 193.149 -0.117 20 0 ABADRM O=C([O-])[C@H]1C[C@@H](C(=O)N2CCOC2)C1 1608821582 1170799922 /nfs/dbraw/zinc/79/99/22/1170799922.db2.gz XPWOKLOMFRGXMQ-KNVOCYPGSA-N -1 0 199.206 -0.087 20 0 ABADRM O=C([O-])CNC(=O)c1cc(F)c[nH]1 1608754474 1170799937 /nfs/dbraw/zinc/79/99/37/1170799937.db2.gz HIAJXXAWMPKNJO-UHFFFAOYSA-N -1 0 186.142 -0.032 20 0 ABADRM O=C([O-])CC(=O)N1CC[C@]12CCOC2 1608663451 1170799958 /nfs/dbraw/zinc/79/99/58/1170799958.db2.gz ALFKDJWAUBZHLC-SECBINFHSA-N -1 0 199.206 -0.148 20 0 ABADRM O=C(NC[C@H](O)C(=O)[O-])C1=CCCC1 1608459818 1170800056 /nfs/dbraw/zinc/80/00/56/1170800056.db2.gz UJXUXAUMXKYQMO-ZETCQYMHSA-N -1 0 199.206 -0.342 20 0 ABADRM O=C([O-])COC(=O)[C@H]1CCOC1 1608756029 1170800141 /nfs/dbraw/zinc/80/01/41/1170800141.db2.gz CEZVSVUKBNLBPM-YFKPBYRVSA-N -1 0 174.152 -0.349 20 0 ABADRM O=C([O-])CCCC(=O)Nc1cn[nH]n1 1608708880 1170800178 /nfs/dbraw/zinc/80/01/78/1170800178.db2.gz VURLDJXFULYHJT-UHFFFAOYSA-N -1 0 198.182 -0.002 20 0 ABADRM O=C([O-])COC(=O)[C@@H]1CCOC1 1608756028 1170800275 /nfs/dbraw/zinc/80/02/75/1170800275.db2.gz CEZVSVUKBNLBPM-RXMQYKEDSA-N -1 0 174.152 -0.349 20 0 ABADRM O=C([O-])CC(=O)Nc1cn[nH]n1 1608664925 1170800309 /nfs/dbraw/zinc/80/03/09/1170800309.db2.gz OOBGHDSNWDYJKU-UHFFFAOYSA-N -1 0 170.128 -0.782 20 0 ABADRM O=C([O-])CC(=O)N1CCCCN1 1608663825 1170800412 /nfs/dbraw/zinc/80/04/12/1170800412.db2.gz PWUPBFOOLDFYEJ-UHFFFAOYSA-N -1 0 172.184 -0.412 20 0 ABADRM O=C([O-])CN1C[C@H](O)CC(F)(F)C1 1608748291 1170800419 /nfs/dbraw/zinc/80/04/19/1170800419.db2.gz IMZWGPZMIZTYHE-RXMQYKEDSA-N -1 0 195.165 -0.227 20 0 ABADRM O=C([O-])CN(CN1CCC1=O)C1CC1 1608746736 1170800581 /nfs/dbraw/zinc/80/05/81/1170800581.db2.gz JRKAKBNCUSLGOT-UHFFFAOYSA-N -1 0 198.222 -0.275 20 0 ABADRM O=C([O-])CN1C[C@@H](O)CC(F)(F)C1 1608748292 1170800652 /nfs/dbraw/zinc/80/06/52/1170800652.db2.gz IMZWGPZMIZTYHE-YFKPBYRVSA-N -1 0 195.165 -0.227 20 0 ABADRM O=C([O-])[C@@H]1CCN1C(=O)c1cocn1 1608640601 1170800980 /nfs/dbraw/zinc/80/09/80/1170800980.db2.gz WTZIXBWNTVCGRI-LURJTMIESA-N -1 0 196.162 -0.026 20 0 ABADRM O=C(CCF)NCC[C@H](O)C(=O)[O-] 1608309078 1170801042 /nfs/dbraw/zinc/80/10/42/1170801042.db2.gz GMCGKXVHBDTIEO-YFKPBYRVSA-N -1 0 193.174 -0.702 20 0 ABADRM O=C([O-])[C@H]1C[C@@H](C(=O)N2CC(O)C2)C1 1608820548 1170801059 /nfs/dbraw/zinc/80/10/59/1170801059.db2.gz BSSUJJWUPXAQOZ-OLQVQODUSA-N -1 0 199.206 -0.700 20 0 ABADRM O=C([O-])[C@H](CF)NCc1cncnc1 1608535334 1170801084 /nfs/dbraw/zinc/80/10/84/1170801084.db2.gz XGBDONAXAQEZJS-ZETCQYMHSA-N -1 0 199.185 -0.011 20 0 ABADRM O=C(CO)Nc1cc(C(=O)[O-])no1 1608342817 1170801127 /nfs/dbraw/zinc/80/11/27/1170801127.db2.gz HPQVLKGGWRXILI-UHFFFAOYSA-N -1 0 186.123 -0.696 20 0 ABADRM O=C([O-])[C@@H](CF)NCc1cncnc1 1608535333 1170801150 /nfs/dbraw/zinc/80/11/50/1170801150.db2.gz XGBDONAXAQEZJS-SSDOTTSWSA-N -1 0 199.185 -0.011 20 0 ABADRM O=C(CCCF)NC[C@H](O)C(=O)[O-] 1608304149 1170801358 /nfs/dbraw/zinc/80/13/58/1170801358.db2.gz GLQUHZPVXOZBTK-YFKPBYRVSA-N -1 0 193.174 -0.702 20 0 ABADRM O=C([O-])CC(=O)N1C[C@@H]2C[C@]2(O)C1 1608663626 1170801392 /nfs/dbraw/zinc/80/13/92/1170801392.db2.gz HNBLORSWXOJGBD-XNCJUZBTSA-N -1 0 185.179 -0.946 20 0 ABADRM O=C([O-])C1(C(=O)Cn2ccnn2)CC1 1608561355 1170801425 /nfs/dbraw/zinc/80/14/25/1170801425.db2.gz JNJRZMCYGXBRHF-UHFFFAOYSA-N -1 0 195.178 -0.288 20 0 ABADRM O=Cc1c[nH]c(C(=O)NCC(=O)[O-])c1 1609047455 1170801445 /nfs/dbraw/zinc/80/14/45/1170801445.db2.gz AYTHOTYMPHOASD-UHFFFAOYSA-N -1 0 196.162 -0.358 20 0 ABADRM O=C([O-])c1ncn(CC2OCCO2)n1 1609001393 1170801484 /nfs/dbraw/zinc/80/14/84/1170801484.db2.gz PYSBLAVWFGSOKB-UHFFFAOYSA-N -1 0 199.166 -0.651 20 0 ABADRM O=C([O-])COC(=O)c1cn[nH]n1 1608756041 1170801584 /nfs/dbraw/zinc/80/15/84/1170801584.db2.gz FISGPPIYCVXCTB-UHFFFAOYSA-N -1 0 171.112 -0.954 20 0 ABADRM NC(=O)CCc1ocnc1C(=O)[O-] 1608235280 1170801637 /nfs/dbraw/zinc/80/16/37/1170801637.db2.gz ZEQXSELLACLXQI-UHFFFAOYSA-N -1 0 184.151 -0.209 20 0 ABADRM O=C([O-])[C@@H](F)CNC(=O)[C@H]1C[C@@H]1F 1608456725 1170802075 /nfs/dbraw/zinc/80/20/75/1170802075.db2.gz ADCUCLDIJQOVSE-YUPRTTJUSA-N -1 0 193.149 -0.117 20 0 ABADRM O=C([O-])CC(=O)N1C[C@@H]2[C@@H](CO)[C@@H]2C1 1608664013 1170802294 /nfs/dbraw/zinc/80/22/94/1170802294.db2.gz XXADRKPPSDUJTN-ZMONIFLSSA-N -1 0 199.206 -0.842 20 0 ABADRM O=C([O-])CC(=O)N1C[C@H]2C[C@@]2(O)C1 1608663625 1170802375 /nfs/dbraw/zinc/80/23/75/1170802375.db2.gz HNBLORSWXOJGBD-SVGQVSJJSA-N -1 0 185.179 -0.946 20 0 ABADRM O=C([O-])[C@H]1CCN1C(=O)c1cocn1 1608640602 1170802404 /nfs/dbraw/zinc/80/24/04/1170802404.db2.gz WTZIXBWNTVCGRI-ZCFIWIBFSA-N -1 0 196.162 -0.026 20 0 ABADRM O=C(CO)Nc1ccc(C(=O)[O-])nn1 1608343690 1170802470 /nfs/dbraw/zinc/80/24/70/1170802470.db2.gz YZZAMDMKHBLOLF-UHFFFAOYSA-N -1 0 197.150 -0.894 20 0 ABADRM O=C([O-])CC(=O)N1CC[C@@]12CCOC2 1608663452 1170802545 /nfs/dbraw/zinc/80/25/45/1170802545.db2.gz ALFKDJWAUBZHLC-VIFPVBQESA-N -1 0 199.206 -0.148 20 0 ABADRM O=C([O-])c1ccc(C(=O)OCCO)[nH]1 1608877056 1170802585 /nfs/dbraw/zinc/80/25/85/1170802585.db2.gz VIFDKCQHANWCMQ-UHFFFAOYSA-N -1 0 199.162 -0.138 20 0 ABADRM Cc1cc(-c2nnn[n-]2)c(=O)n(C)c1 1609386596 1170803286 /nfs/dbraw/zinc/80/32/86/1170803286.db2.gz PVVVCDBWKWKLCS-UHFFFAOYSA-N -1 0 191.194 -0.126 20 0 ABADRM CNC(=O)CSC[C@@H](F)C(=O)[O-] 1610139953 1170804077 /nfs/dbraw/zinc/80/40/77/1170804077.db2.gz HCRBXBDMHUOKBY-SCSAIBSYSA-N -1 0 195.215 -0.112 20 0 ABADRM CNC(=O)CSC[C@H](F)C(=O)[O-] 1610139941 1170804242 /nfs/dbraw/zinc/80/42/42/1170804242.db2.gz HCRBXBDMHUOKBY-BYPYZUCNSA-N -1 0 195.215 -0.112 20 0 ABADRM CNC(=O)Nc1ccc(C(=O)[O-])nn1 1610140674 1170804228 /nfs/dbraw/zinc/80/42/28/1170804228.db2.gz DNHZJGOCSQTGBU-UHFFFAOYSA-N -1 0 196.166 -0.074 20 0 ABADRM O=C(c1n[nH]c(=O)[n-]c1=O)N1CCC1 1616902904 1170809316 /nfs/dbraw/zinc/80/93/16/1170809316.db2.gz FFYROOPAHIVAKX-UHFFFAOYSA-N -1 0 196.166 -0.871 20 0 ABADRM O=C(Nc1nn[nH]n1)[C@H]1CC1(F)F 1618459122 1170816693 /nfs/dbraw/zinc/81/66/93/1170816693.db2.gz FAEQUWMYYCKANB-UWTATZPHSA-N -1 0 189.125 -0.207 20 0 ABADRM O=C(CC1(O)CCC1)Nc1nn[nH]n1 1618460483 1170817344 /nfs/dbraw/zinc/81/73/44/1170817344.db2.gz UEPITIXERJNTDG-UHFFFAOYSA-N -1 0 197.198 -0.557 20 0 ABADRM O=C(Nc1nn[nH]n1)[C@@H]1CC1(F)F 1618459121 1170818447 /nfs/dbraw/zinc/81/84/47/1170818447.db2.gz FAEQUWMYYCKANB-REOHCLBHSA-N -1 0 189.125 -0.207 20 0 ABADRM COC(OC)C(=O)N[C@H](C)C(=O)[O-] 692545698 976528514 /nfs/dbraw/zinc/52/85/14/976528514.db2.gz FWIXZCLZGHHTDI-SCSAIBSYSA-N -1 0 191.183 -0.805 20 0 ABADRM COC(OC)C(=O)N[C@@H](C)C(=O)[O-] 692545697 976528838 /nfs/dbraw/zinc/52/88/38/976528838.db2.gz FWIXZCLZGHHTDI-BYPYZUCNSA-N -1 0 191.183 -0.805 20 0 ABADRM O=C([N-]N1CCCC1=O)c1cocn1 1623762891 1170831991 /nfs/dbraw/zinc/83/19/91/1170831991.db2.gz WQVXFWPBUSVPTP-UHFFFAOYSA-N -1 0 195.178 -0.058 20 0 ABADRM CN(C(=O)CC1COC1)c1nnn[n-]1 1634121585 1170847934 /nfs/dbraw/zinc/84/79/34/1170847934.db2.gz PDZPKNHGANSIHZ-UHFFFAOYSA-N -1 0 197.198 -0.801 20 0 ABADRM CN(C(=O)c1ncc[nH]1)c1nnn[n-]1 1642430862 1170865036 /nfs/dbraw/zinc/86/50/36/1170865036.db2.gz MILDNAADEIUWAF-UHFFFAOYSA-N -1 0 193.170 -0.801 20 0 ABADRM CN(C(=O)c1ccon1)c1nnn[n-]1 1642426151 1170869133 /nfs/dbraw/zinc/86/91/33/1170869133.db2.gz AJBJXSZQQAXKHB-UHFFFAOYSA-N -1 0 194.154 -0.536 20 0 ABADRM CN(C(=O)c1ccc[nH]1)c1nnn[n-]1 1642427895 1170869856 /nfs/dbraw/zinc/86/98/56/1170869856.db2.gz SUWALVQNHUSWLE-UHFFFAOYSA-N -1 0 192.182 -0.196 20 0 ABADRM CN(C(=O)c1c[nH]cn1)c1nnn[n-]1 1647844284 1170886558 /nfs/dbraw/zinc/88/65/58/1170886558.db2.gz HHQSHKSQDGQCSL-UHFFFAOYSA-N -1 0 193.170 -0.801 20 0 ABADRM O=C([N-]N1CCCC1=O)c1cn[nH]n1 1650891959 1170888646 /nfs/dbraw/zinc/88/86/46/1170888646.db2.gz OQMRIPMORIIZMB-UHFFFAOYSA-N -1 0 195.182 -0.928 20 0 ABADRM O=C([N-]N1CN=NC1=O)c1ncc[nH]1 1650906719 1170889987 /nfs/dbraw/zinc/88/99/87/1170889987.db2.gz IFLHNXOKJLRHAK-UHFFFAOYSA-N -1 0 194.154 -0.909 20 0 ABADRM O=C1CNC(=O)N1[C@H]1C[C@@H](C(=O)[O-])C1 693347272 976598380 /nfs/dbraw/zinc/59/83/80/976598380.db2.gz IMZYTGBFGYXBOM-SYDPRGILSA-N -1 0 198.178 -0.599 20 0 ABADRM CCC1CN(C(=O)c2n[nH]c(=O)[n-]2)C1 1654630932 1170916983 /nfs/dbraw/zinc/91/69/83/1170916983.db2.gz KQNQBTYRZQDYED-UHFFFAOYSA-N -1 0 196.210 -0.008 20 0 ABADRM Cc1c[nH]c(CNC(=O)CC(=O)[O-])n1 693468738 976639978 /nfs/dbraw/zinc/63/99/78/976639978.db2.gz HMBFAPRQIZPOMQ-UHFFFAOYSA-N -1 0 197.194 -0.191 20 0 ABADRM O=C([O-])[C@H]1CCCN1Cc1nc[nH]n1 693666614 976650147 /nfs/dbraw/zinc/65/01/47/976650147.db2.gz MIZRQMQYKOJGGK-ZCFIWIBFSA-N -1 0 196.210 -0.146 20 0 ABADRM CCN(CC(=O)[O-])Cc1nc[nH]n1 693666724 976650492 /nfs/dbraw/zinc/65/04/92/976650492.db2.gz RCRNSWITYIJJJL-UHFFFAOYSA-N -1 0 184.199 -0.289 20 0 ABADRM C[C@H](CN(C)Cc1nc[nH]n1)C(=O)[O-] 693727762 976653265 /nfs/dbraw/zinc/65/32/65/976653265.db2.gz IJPCQBQOAQEEBG-ZCFIWIBFSA-N -1 0 198.226 -0.043 20 0 ABADRM C[C@@H](CN(C)Cc1nc[nH]n1)C(=O)[O-] 693727294 976653709 /nfs/dbraw/zinc/65/37/09/976653709.db2.gz IJPCQBQOAQEEBG-LURJTMIESA-N -1 0 198.226 -0.043 20 0 ABADRM CO[C@@]1(C)C[C@H]1NC(=O)CC(=O)[O-] 694379225 976693452 /nfs/dbraw/zinc/69/34/52/976693452.db2.gz VEEQWMVXLNTGOK-XRGYYRRGSA-N -1 0 187.195 -0.245 20 0 ABADRM O=C([O-])c1ncn(Cc2nnc[nH]2)n1 694698907 976712062 /nfs/dbraw/zinc/71/20/62/976712062.db2.gz SEMNRFXPIZDJMF-UHFFFAOYSA-N -1 0 194.154 -0.857 20 0 ABADRM O=C([O-])CC(=O)NCC1CSC1 697951292 976870690 /nfs/dbraw/zinc/87/06/90/976870690.db2.gz ISGIJKHBFWEOBU-UHFFFAOYSA-N -1 0 189.236 -0.060 20 0 ABADRM C[C@@H](O)CNc1nccnc1C(=O)[O-] 700861279 976984808 /nfs/dbraw/zinc/98/48/08/976984808.db2.gz JTUFQPITERJLCA-RXMQYKEDSA-N -1 0 197.194 -0.033 20 0 ABADRM C[C@H](O)CNc1nccnc1C(=O)[O-] 700861281 976985415 /nfs/dbraw/zinc/98/54/15/976985415.db2.gz JTUFQPITERJLCA-YFKPBYRVSA-N -1 0 197.194 -0.033 20 0 ABADRM CC(C)(O)Cn1cnc(C(=O)[O-])n1 701939151 977055367 /nfs/dbraw/zinc/05/53/67/977055367.db2.gz KNLSHRUBMAGMHP-UHFFFAOYSA-N -1 0 185.183 -0.253 20 0 ABADRM O=C([O-])CC(=O)NCCOCCF 702580464 977092975 /nfs/dbraw/zinc/09/29/75/977092975.db2.gz QZKMIWAAEGCBQE-UHFFFAOYSA-N -1 0 193.174 -0.437 20 0 ABADRM C[C@@H](CF)NC(=O)COCC(=O)[O-] 702636508 977098998 /nfs/dbraw/zinc/09/89/98/977098998.db2.gz NOKVKAKNVDQFER-YFKPBYRVSA-N -1 0 193.174 -0.438 20 0 ABADRM C[C@H](/C=C\C(=O)[O-])NC(=O)[C@@H](C)O 1592195322 977179454 /nfs/dbraw/zinc/17/94/54/977179454.db2.gz UNMYFNHLYAUNOX-BIVJQQCZSA-N -1 0 187.195 -0.487 20 0 ABADRM C[C@H](/C=C/C(=O)[O-])NC(=O)[C@@H](C)O 1592195323 977179529 /nfs/dbraw/zinc/17/95/29/977179529.db2.gz UNMYFNHLYAUNOX-BYVKAKODSA-N -1 0 187.195 -0.487 20 0 ABADRM C[C@H](O)C(=O)N[C@H](C)/C=C/C(=O)[O-] 1592195325 977179612 /nfs/dbraw/zinc/17/96/12/977179612.db2.gz UNMYFNHLYAUNOX-ZRKSVAJOSA-N -1 0 187.195 -0.487 20 0 ABADRM C[C@H](O)C(=O)N[C@H](C)/C=C\C(=O)[O-] 1592195324 977179625 /nfs/dbraw/zinc/17/96/25/977179625.db2.gz UNMYFNHLYAUNOX-KJGOGWGYSA-N -1 0 187.195 -0.487 20 0 ABADRM CO[C@]1(C(=O)[O-])CCN(C(N)=O)C1 703750002 977185809 /nfs/dbraw/zinc/18/58/09/977185809.db2.gz ZHCMPMROSNLWDX-SSDOTTSWSA-N -1 0 188.183 -0.759 20 0 ABADRM CO[C@@]1(C(=O)[O-])CCN(C(N)=O)C1 703750003 977185959 /nfs/dbraw/zinc/18/59/59/977185959.db2.gz ZHCMPMROSNLWDX-ZETCQYMHSA-N -1 0 188.183 -0.759 20 0 ABADRM C=CC(=O)N1CC[C@](OC)(C(=O)[O-])C1 703757780 977189538 /nfs/dbraw/zinc/18/95/38/977189538.db2.gz HQEHRXPBAHJERZ-SECBINFHSA-N -1 0 199.206 -0.126 20 0 ABADRM C=CC(=O)N1CC[C@@](OC)(C(=O)[O-])C1 703757781 977189910 /nfs/dbraw/zinc/18/99/10/977189910.db2.gz HQEHRXPBAHJERZ-VIFPVBQESA-N -1 0 199.206 -0.126 20 0 ABADRM O=C([O-])Cc1cn([C@@H]2CC[C@H]2O)nn1 704033017 977213302 /nfs/dbraw/zinc/21/33/02/977213302.db2.gz MOTPHOCHHNODLK-RNFRBKRXSA-N -1 0 197.194 -0.399 20 0 ABADRM C[C@@H](/C=C\C(=O)[O-])NC(=O)CO 1592202088 977214544 /nfs/dbraw/zinc/21/45/44/977214544.db2.gz SHPMYJKGXPZUQC-KQLGLEPJSA-N -1 0 173.168 -0.876 20 0 ABADRM C[C@H](/C=C\C(=O)[O-])NC(=O)CO 1592202089 977214647 /nfs/dbraw/zinc/21/46/47/977214647.db2.gz SHPMYJKGXPZUQC-RLUJCOFPSA-N -1 0 173.168 -0.876 20 0 ABADRM C[C@H](/C=C/C(=O)[O-])NC(=O)CO 1592202090 977214667 /nfs/dbraw/zinc/21/46/67/977214667.db2.gz SHPMYJKGXPZUQC-WVSAJJKCSA-N -1 0 173.168 -0.876 20 0 ABADRM C[C@@H](/C=C/C(=O)[O-])NC(=O)CO 1592202087 977214703 /nfs/dbraw/zinc/21/47/03/977214703.db2.gz SHPMYJKGXPZUQC-HRJJCQLASA-N -1 0 173.168 -0.876 20 0 ABADRM C[C@@H](/C=C/C(=O)[O-])NC(=O)[C@H](C)O 1592202520 977219224 /nfs/dbraw/zinc/21/92/24/977219224.db2.gz UNMYFNHLYAUNOX-WFYOFFIASA-N -1 0 187.195 -0.487 20 0 ABADRM C[C@@H](/C=C\C(=O)[O-])NC(=O)[C@H](C)O 1592202519 977219494 /nfs/dbraw/zinc/21/94/94/977219494.db2.gz UNMYFNHLYAUNOX-CREQNIJZSA-N -1 0 187.195 -0.487 20 0 ABADRM O=C([O-])CNC(=O)c1ccsn1 705308356 977273074 /nfs/dbraw/zinc/27/30/74/977273074.db2.gz NGFJGHZVPSSPOP-UHFFFAOYSA-N -1 0 186.192 -0.043 20 0 ABADRM O=C([O-])CC(=O)NCc1ncccn1 705427221 977278276 /nfs/dbraw/zinc/27/82/76/977278276.db2.gz GMLMNQRILKHXKG-UHFFFAOYSA-N -1 0 195.178 -0.433 20 0 ABADRM CC(C)=CC(=O)N1CC(O)(C(=O)[O-])C1 706449094 977324417 /nfs/dbraw/zinc/32/44/17/977324417.db2.gz PAZIDPBSCKPGGL-UHFFFAOYSA-N -1 0 199.206 -0.390 20 0 ABADRM C[C@@H]1C[C@H]1C(=O)N1CC(O)(C(=O)[O-])C1 706450143 977324842 /nfs/dbraw/zinc/32/48/42/977324842.db2.gz YTHCGJMEBIOTFU-PHDIDXHHSA-N -1 0 199.206 -0.700 20 0 ABADRM C[C@H]1C[C@@H]1C(=O)N1CC(O)(C(=O)[O-])C1 706450148 977325095 /nfs/dbraw/zinc/32/50/95/977325095.db2.gz YTHCGJMEBIOTFU-WDSKDSINSA-N -1 0 199.206 -0.700 20 0 ABADRM C[C@H]1C[C@H]1C(=O)N1CC(O)(C(=O)[O-])C1 706450139 977325326 /nfs/dbraw/zinc/32/53/26/977325326.db2.gz YTHCGJMEBIOTFU-NTSWFWBYSA-N -1 0 199.206 -0.700 20 0 ABADRM C[C@@H]1C[C@@H]1C(=O)N1CC(O)(C(=O)[O-])C1 706450145 977325631 /nfs/dbraw/zinc/32/56/31/977325631.db2.gz YTHCGJMEBIOTFU-RITPCOANSA-N -1 0 199.206 -0.700 20 0 ABADRM CO[C@H](C)CN1CC(O)(C(=O)[O-])C1 706459219 977328115 /nfs/dbraw/zinc/32/81/15/977328115.db2.gz RVYDZXDNHVMYDT-ZCFIWIBFSA-N -1 0 189.211 -0.847 20 0 ABADRM CO[C@@H](C)CN1CC(O)(C(=O)[O-])C1 706459213 977328124 /nfs/dbraw/zinc/32/81/24/977328124.db2.gz RVYDZXDNHVMYDT-LURJTMIESA-N -1 0 189.211 -0.847 20 0 ABADRM O=C([O-])C1(O)CN(Cc2ccoc2)C1 706461425 977329087 /nfs/dbraw/zinc/32/90/87/977329087.db2.gz CJTYUURYTNXCNA-UHFFFAOYSA-N -1 0 197.190 -0.089 20 0 ABADRM O=C([O-])C1(O)CN(Cc2ccco2)C1 706464763 977331227 /nfs/dbraw/zinc/33/12/27/977331227.db2.gz ZCTCSVLNRYSLNY-UHFFFAOYSA-N -1 0 197.190 -0.089 20 0 ABADRM CO[C@H]1C[C@H](NC(=O)CC(=O)[O-])C1 706542884 977352087 /nfs/dbraw/zinc/35/20/87/977352087.db2.gz CACQOJNZVPZTIX-IZLXSQMJSA-N -1 0 187.195 -0.245 20 0 ABADRM O=C([O-])CC(=O)N[C@H]1C[C@@H](CO)C1 707673649 977399410 /nfs/dbraw/zinc/39/94/10/977399410.db2.gz NJLFGEZBLBFIRT-OLQVQODUSA-N -1 0 187.195 -0.652 20 0 ABADRM CC[C@@](C)(NC(=O)CON)C(=O)[O-] 708812490 977444203 /nfs/dbraw/zinc/44/42/03/977444203.db2.gz LSNCQGBHOOGWPA-SSDOTTSWSA-N -1 0 190.199 -0.754 20 0 ABADRM CC[C@](C)(NC(=O)CON)C(=O)[O-] 708812491 977444228 /nfs/dbraw/zinc/44/42/28/977444228.db2.gz LSNCQGBHOOGWPA-ZETCQYMHSA-N -1 0 190.199 -0.754 20 0 ABADRM CC(C)(CC(=O)[O-])NC(=O)CON 708814189 977444570 /nfs/dbraw/zinc/44/45/70/977444570.db2.gz WCKIWBQHOWAZPI-UHFFFAOYSA-N -1 0 190.199 -0.754 20 0 ABADRM CC(C)[C@H](NC(=O)CON)C(=O)[O-] 708812310 977444635 /nfs/dbraw/zinc/44/46/35/977444635.db2.gz HIRMGMVCKBSQPG-LURJTMIESA-N -1 0 190.199 -0.898 20 0 ABADRM CN(CCCC(=O)[O-])C(=O)CON 708814974 977444680 /nfs/dbraw/zinc/44/46/80/977444680.db2.gz YLCGBLPOSBVVAB-UHFFFAOYSA-N -1 0 190.199 -0.800 20 0 ABADRM CC(C)(CNC(=O)CON)C(=O)[O-] 708812322 977444738 /nfs/dbraw/zinc/44/47/38/977444738.db2.gz HZSOADAFQKUCRW-UHFFFAOYSA-N -1 0 190.199 -0.896 20 0 ABADRM CC(C)[C@@H](NC(=O)CON)C(=O)[O-] 708812311 977445011 /nfs/dbraw/zinc/44/50/11/977445011.db2.gz HIRMGMVCKBSQPG-ZCFIWIBFSA-N -1 0 190.199 -0.898 20 0 ABADRM C/C(=C/CN1C(=O)COC1=O)C(=O)[O-] 708963003 977448356 /nfs/dbraw/zinc/44/83/56/977448356.db2.gz DQERVPQNXAAYPH-DJWKRKHSSA-N -1 0 199.162 -0.004 20 0 ABADRM C/C(=C\C(=O)[O-])CN1C(=O)COC1=O 708965978 977448758 /nfs/dbraw/zinc/44/87/58/977448758.db2.gz SKIQDFHHUWHULN-GORDUTHDSA-N -1 0 199.162 -0.004 20 0 ABADRM O=C([O-])CCCN1C(=O)COC1=O 708964124 977448769 /nfs/dbraw/zinc/44/87/69/977448769.db2.gz JXWRIEUPXZQPTH-UHFFFAOYSA-N -1 0 187.151 -0.170 20 0 ABADRM C/C(=C/C(=O)[O-])CN1C(=O)COC1=O 708965977 977448847 /nfs/dbraw/zinc/44/88/47/977448847.db2.gz SKIQDFHHUWHULN-DJWKRKHSSA-N -1 0 199.162 -0.004 20 0 ABADRM C/C(=C\CN1C(=O)COC1=O)C(=O)[O-] 708963004 977448854 /nfs/dbraw/zinc/44/88/54/977448854.db2.gz DQERVPQNXAAYPH-GORDUTHDSA-N -1 0 199.162 -0.004 20 0 ABADRM C[C@H](O)Cc1cn(CC(=O)[O-])nn1 709157541 977453338 /nfs/dbraw/zinc/45/33/38/977453338.db2.gz PKVPUHUKBXUTKD-YFKPBYRVSA-N -1 0 185.183 -0.714 20 0 ABADRM C[C@@H](O)Cc1cn(CC(=O)[O-])nn1 709157538 977453611 /nfs/dbraw/zinc/45/36/11/977453611.db2.gz PKVPUHUKBXUTKD-RXMQYKEDSA-N -1 0 185.183 -0.714 20 0 ABADRM CC(=O)NC[C@H]1CCO[C@H]1C(=O)[O-] 715142178 977694969 /nfs/dbraw/zinc/69/49/69/977694969.db2.gz RQKIRUNRFFETIR-RNFRBKRXSA-N -1 0 187.195 -0.388 20 0 ABADRM CS(=O)(=O)NC[C@H]1C[C@H]1C(=O)[O-] 715231461 977699756 /nfs/dbraw/zinc/69/97/56/977699756.db2.gz SECVLBPFIPYAMO-RFZPGFLSSA-N -1 0 193.224 -0.744 20 0 ABADRM CNC(=O)NC[C@@H]1C[C@@H]1C(=O)[O-] 715262986 977713666 /nfs/dbraw/zinc/71/36/66/977713666.db2.gz QKYAQCFJUDFGAG-WHFBIAKZSA-N -1 0 172.184 -0.364 20 0 ABADRM COCC(=O)NC[C@H]1C[C@H]1C(=O)[O-] 715321064 977741261 /nfs/dbraw/zinc/74/12/61/977741261.db2.gz YHJNQMROFRBVSN-PHDIDXHHSA-N -1 0 187.195 -0.530 20 0 ABADRM O=C([O-])[C@@H]1C[C@@H]1CN1C(=O)CNC1=O 715332395 977744436 /nfs/dbraw/zinc/74/44/36/977744436.db2.gz JLWHIMGJVIQOFZ-RFZPGFLSSA-N -1 0 198.178 -0.741 20 0 ABADRM C[C@H](CC(=O)[O-])C(=O)NC1CC(=O)C1 1592345523 977812133 /nfs/dbraw/zinc/81/21/33/977812133.db2.gz OSQDTSTZJHTQKS-RXMQYKEDSA-N -1 0 199.206 -0.055 20 0 ABADRM C[C@@H](CC(=O)[O-])C(=O)NC1CC(=O)C1 1592345525 977812460 /nfs/dbraw/zinc/81/24/60/977812460.db2.gz OSQDTSTZJHTQKS-YFKPBYRVSA-N -1 0 199.206 -0.055 20 0 ABADRM C[C@H](CC(=O)[O-])C(=O)NC1COC1 1592351086 977822893 /nfs/dbraw/zinc/82/28/93/977822893.db2.gz DKCSFBAXZJYJCC-RXMQYKEDSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@@H](CC(=O)[O-])C(=O)NC1COC1 1592351087 977823133 /nfs/dbraw/zinc/82/31/33/977823133.db2.gz DKCSFBAXZJYJCC-YFKPBYRVSA-N -1 0 187.195 -0.388 20 0 ABADRM O=C(NC/C=C\CO)[C@H]1C[C@H]1C(=O)[O-] 717443541 977900135 /nfs/dbraw/zinc/90/01/35/977900135.db2.gz WNGGALOQURNZSV-KVDIYFTISA-N -1 0 199.206 -0.628 20 0 ABADRM O=C(NC/C=C/CO)[C@H]1C[C@H]1C(=O)[O-] 717443540 977900153 /nfs/dbraw/zinc/90/01/53/977900153.db2.gz WNGGALOQURNZSV-FJZRIBRESA-N -1 0 199.206 -0.628 20 0 ABADRM O=C([O-])[C@@H]1CCN1C(=O)COC1CC1 717683367 977907188 /nfs/dbraw/zinc/90/71/88/977907188.db2.gz DUVMTJMEMQLHOS-ZETCQYMHSA-N -1 0 199.206 -0.149 20 0 ABADRM O=C([O-])[C@H]1CCN1C(=O)COC1CC1 717683366 977907509 /nfs/dbraw/zinc/90/75/09/977907509.db2.gz DUVMTJMEMQLHOS-SSDOTTSWSA-N -1 0 199.206 -0.149 20 0 ABADRM O=C(COC1CC1)NC1(C(=O)[O-])CC1 717739619 977913123 /nfs/dbraw/zinc/91/31/23/977913123.db2.gz WDYXRWXEFWPOQS-UHFFFAOYSA-N -1 0 199.206 -0.101 20 0 ABADRM O=C([O-])CC(=O)N[C@@]12COC[C@@H]1C2 718053032 977935371 /nfs/dbraw/zinc/93/53/71/977935371.db2.gz UFNIKKKKWHBBFK-XNCJUZBTSA-N -1 0 185.179 -0.634 20 0 ABADRM O=C([O-])CCNC(=O)C1CSC1 718482224 977970147 /nfs/dbraw/zinc/97/01/47/977970147.db2.gz GXNKCDWSLXTMDX-UHFFFAOYSA-N -1 0 189.236 -0.060 20 0 ABADRM Cc1nnc(CNC(=O)CC(=O)[O-])o1 718866481 977981316 /nfs/dbraw/zinc/98/13/16/977981316.db2.gz MIWPFTJGHMHXDA-UHFFFAOYSA-N -1 0 199.166 -0.531 20 0 ABADRM C[C@H](O)C1CN(C(=O)CC(=O)[O-])C1 719948363 978016982 /nfs/dbraw/zinc/01/69/82/978016982.db2.gz SWTWKKYHCQHYFP-YFKPBYRVSA-N -1 0 187.195 -0.700 20 0 ABADRM O=C([O-])C1(O)CN(Cc2ccon2)C1 720408845 978032468 /nfs/dbraw/zinc/03/24/68/978032468.db2.gz XMIMJGNOJZERAM-UHFFFAOYSA-N -1 0 198.178 -0.694 20 0 ABADRM CNS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 723261409 978186949 /nfs/dbraw/zinc/18/69/49/978186949.db2.gz YRVDORYKRYMEKV-SYDPRGILSA-N -1 0 193.224 -0.601 20 0 ABADRM CN(CCO)c1nccc(C(=O)[O-])n1 723307955 978204684 /nfs/dbraw/zinc/20/46/84/978204684.db2.gz LBUIQPKVDWHQPT-UHFFFAOYSA-N -1 0 197.194 -0.397 20 0 ABADRM O=C([O-])c1ccnc(N2CC(O)C2)n1 723305567 978204699 /nfs/dbraw/zinc/20/46/99/978204699.db2.gz OGTDNKSBBIJFAH-UHFFFAOYSA-N -1 0 195.178 -0.644 20 0 ABADRM O=C([O-])C1CN(Cc2c[nH]cn2)C1 724774457 978241915 /nfs/dbraw/zinc/24/19/15/978241915.db2.gz SZEGAEGZIRFLIA-UHFFFAOYSA-N -1 0 181.195 -0.074 20 0 ABADRM CNC(=O)Nc1cc(C(=O)[O-])n(C)n1 725225454 978272890 /nfs/dbraw/zinc/27/28/90/978272890.db2.gz YUTGSLNSZRMEAT-UHFFFAOYSA-N -1 0 198.182 -0.130 20 0 ABADRM Cn1nc(C(=O)[O-])cc1NC(N)=O 725225895 978274187 /nfs/dbraw/zinc/27/41/87/978274187.db2.gz YCRMZDBBKDWQEG-UHFFFAOYSA-N -1 0 184.155 -0.391 20 0 ABADRM C/C=C/C(=O)N[C@H]1CCO[C@H]1C(=O)[O-] 725607249 978290432 /nfs/dbraw/zinc/29/04/32/978290432.db2.gz BMFMPYIWUGQORX-BBASVKDPSA-N -1 0 199.206 -0.079 20 0 ABADRM C[C@H](CN(C)Cc1cn[nH]n1)C(=O)[O-] 1592585013 978505647 /nfs/dbraw/zinc/50/56/47/978505647.db2.gz YCNWFABYDASQTP-ZCFIWIBFSA-N -1 0 198.226 -0.043 20 0 ABADRM C[C@@H](CN(C)Cc1cn[nH]n1)C(=O)[O-] 1592585012 978505812 /nfs/dbraw/zinc/50/58/12/978505812.db2.gz YCNWFABYDASQTP-LURJTMIESA-N -1 0 198.226 -0.043 20 0 ABADRM Cn1nccc1NC(=O)CC(=O)[O-] 738414957 978535675 /nfs/dbraw/zinc/53/56/75/978535675.db2.gz GCQDRPISVYISSH-UHFFFAOYSA-N -1 0 183.167 -0.167 20 0 ABADRM Cn1nccc1C(=O)OCC(=O)[O-] 738415553 978535879 /nfs/dbraw/zinc/53/58/79/978535879.db2.gz KKWZKZSSDQTCKD-UHFFFAOYSA-N -1 0 184.151 -0.339 20 0 ABADRM O=C([O-])COC(=O)CCn1cccn1 738616290 978575536 /nfs/dbraw/zinc/57/55/36/978575536.db2.gz NLYLFQURLJUFAN-UHFFFAOYSA-N -1 0 198.178 -0.099 20 0 ABADRM C[C@](CO)(NCc1c[nH]cn1)C(=O)[O-] 1592750967 979317445 /nfs/dbraw/zinc/31/74/45/979317445.db2.gz QRTRQQMMIPWJBL-MRVPVSSYSA-N -1 0 199.210 -0.665 20 0 ABADRM C[C@@](CO)(NCc1c[nH]cn1)C(=O)[O-] 1592750968 979318379 /nfs/dbraw/zinc/31/83/79/979318379.db2.gz QRTRQQMMIPWJBL-QMMMGPOBSA-N -1 0 199.210 -0.665 20 0 ABADRM CNC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 885449563 980211093 /nfs/dbraw/zinc/21/10/93/980211093.db2.gz KYYVCMAVSDJBHU-FMCRUOTFSA-N -1 0 184.195 -0.412 20 0 ABADRM CCNC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 885892623 980211290 /nfs/dbraw/zinc/21/12/90/980211290.db2.gz OHFBECJXHVQWFZ-ZMONIFLSSA-N -1 0 198.222 -0.022 20 0 ABADRM CN(C)C(=O)N1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 885892639 980211376 /nfs/dbraw/zinc/21/13/76/980211376.db2.gz QNHHEEMSWZHZEW-ZMONIFLSSA-N -1 0 198.222 -0.070 20 0 ABADRM NC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 885317706 980211412 /nfs/dbraw/zinc/21/14/12/980211412.db2.gz VBAYHPMXHNQLCI-SCDXWVJYSA-N -1 0 170.168 -0.673 20 0 ABADRM CC[C@@H](C(=O)[O-])C(=O)N1CC(O)C1 1594740344 981599156 /nfs/dbraw/zinc/59/91/56/981599156.db2.gz MCJUNOJDVRHNQA-ZCFIWIBFSA-N -1 0 187.195 -0.700 20 0 ABADRM CC[C@H](C(=O)[O-])C(=O)N1CC(O)C1 1594740343 981599250 /nfs/dbraw/zinc/59/92/50/981599250.db2.gz MCJUNOJDVRHNQA-LURJTMIESA-N -1 0 187.195 -0.700 20 0 ABADRM CC[C@@H](C(=O)[O-])C(=O)N1CC=C(N)N1 1594740629 981603354 /nfs/dbraw/zinc/60/33/54/981603354.db2.gz PCUZWAYCHPYGPZ-RXMQYKEDSA-N -1 0 199.210 -0.756 20 0 ABADRM CC[C@H](C(=O)[O-])C(=O)N1CC=C(N)N1 1594740630 981603404 /nfs/dbraw/zinc/60/34/04/981603404.db2.gz PCUZWAYCHPYGPZ-YFKPBYRVSA-N -1 0 199.210 -0.756 20 0 ABADRM CC[C@H](C(=O)[O-])C(=O)NC1COC1 1594747985 981641336 /nfs/dbraw/zinc/64/13/36/981641336.db2.gz DGQPCXHNVRACKV-LURJTMIESA-N -1 0 187.195 -0.388 20 0 ABADRM CC[C@@H](C(=O)[O-])C(=O)NC1COC1 1594747989 981641524 /nfs/dbraw/zinc/64/15/24/981641524.db2.gz DGQPCXHNVRACKV-ZCFIWIBFSA-N -1 0 187.195 -0.388 20 0 ABADRM CC[C@H](C(=O)[O-])C(=O)Nc1cn[nH]n1 1594757675 981680665 /nfs/dbraw/zinc/68/06/65/981680665.db2.gz LBVUOTSVWACQNH-BYPYZUCNSA-N -1 0 198.182 -0.146 20 0 ABADRM CC[C@@H](C(=O)[O-])C(=O)Nc1cn[nH]n1 1594757676 981680683 /nfs/dbraw/zinc/68/06/83/981680683.db2.gz LBVUOTSVWACQNH-SCSAIBSYSA-N -1 0 198.182 -0.146 20 0 ABADRM CC[C@@H](C(=O)[O-])C(=O)Nc1nc[nH]n1 1594765127 981714380 /nfs/dbraw/zinc/71/43/80/981714380.db2.gz MYEIOPOSLWWENF-SCSAIBSYSA-N -1 0 198.182 -0.146 20 0 ABADRM CC[C@H](C(=O)[O-])C(=O)Nc1nc[nH]n1 1594765125 981714622 /nfs/dbraw/zinc/71/46/22/981714622.db2.gz MYEIOPOSLWWENF-BYPYZUCNSA-N -1 0 198.182 -0.146 20 0 ABADRM CC[C@H](C(=O)[O-])C(=O)Nc1nn[nH]n1 1594766536 981723026 /nfs/dbraw/zinc/72/30/26/981723026.db2.gz XZIKCQZXHDZIST-VKHMYHEASA-N -1 0 199.170 -0.751 20 0 ABADRM CC[C@@H](C(=O)[O-])C(=O)Nc1nn[nH]n1 1594766535 981723093 /nfs/dbraw/zinc/72/30/93/981723093.db2.gz XZIKCQZXHDZIST-GSVOUGTGSA-N -1 0 199.170 -0.751 20 0 ABADRM CC[C@@H](C(=O)[O-])C(=O)Nn1cnnc1 1594766727 981724473 /nfs/dbraw/zinc/72/44/73/981724473.db2.gz ZYJNFMUMYIBKJL-RXMQYKEDSA-N -1 0 198.182 -0.541 20 0 ABADRM CC[C@H](C(=O)[O-])C(=O)Nn1cnnc1 1594766728 981724510 /nfs/dbraw/zinc/72/45/10/981724510.db2.gz ZYJNFMUMYIBKJL-YFKPBYRVSA-N -1 0 198.182 -0.541 20 0 ABADRM N#CCC(=O)NC1(C(=O)[O-])CC1 201352028 571677681 /nfs/dbraw/zinc/67/76/81/571677681.db2.gz WLTAFDUVVKOFDU-UHFFFAOYSA-N -1 0 168.152 -0.367 20 0 ABADRM CN(CC(=O)[O-])C(=O)c1cnccn1 21957982 571678471 /nfs/dbraw/zinc/67/84/71/571678471.db2.gz LFFFMUXKVYQVHA-UHFFFAOYSA-N -1 0 195.178 -0.367 20 0 ABADRM CCOCC(=O)N1CC(C(=O)[O-])C1 70569245 571699258 /nfs/dbraw/zinc/69/92/58/571699258.db2.gz BMKUNXLWGUTWPY-UHFFFAOYSA-N -1 0 187.195 -0.434 20 0 ABADRM COCCC(=O)N1CC(C(=O)[O-])C1 70569295 571699885 /nfs/dbraw/zinc/69/98/85/571699885.db2.gz NLTVUGLNANTNQV-UHFFFAOYSA-N -1 0 187.195 -0.434 20 0 ABADRM C[C@H](CC(=O)[O-])NC(=O)c1cn[nH]n1 70841888 571733085 /nfs/dbraw/zinc/73/30/85/571733085.db2.gz GQWQMBANVVCZFC-SCSAIBSYSA-N -1 0 198.182 -0.602 20 0 ABADRM C[C@@H](CC(=O)[O-])NC(=O)c1cn[nH]n1 70841882 571733166 /nfs/dbraw/zinc/73/31/66/571733166.db2.gz GQWQMBANVVCZFC-BYPYZUCNSA-N -1 0 198.182 -0.602 20 0 ABADRM Cn1ccnc1CNC(=O)CC(=O)[O-] 70854225 571732941 /nfs/dbraw/zinc/73/29/41/571732941.db2.gz IEKRDYFFKNMJBZ-UHFFFAOYSA-N -1 0 197.194 -0.489 20 0 ABADRM C[C@H](C(=O)[O-])N(C)C(=O)c1cn[nH]n1 70842115 571733044 /nfs/dbraw/zinc/73/30/44/571733044.db2.gz GSJVUQUQLBZZEK-SCSAIBSYSA-N -1 0 198.182 -0.650 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)C(=O)c1cn[nH]n1 70842112 571733551 /nfs/dbraw/zinc/73/35/51/571733551.db2.gz GSJVUQUQLBZZEK-BYPYZUCNSA-N -1 0 198.182 -0.650 20 0 ABADRM O=C([O-])CC(=O)NC[C@H](O)C1CC1 70892045 571735104 /nfs/dbraw/zinc/73/51/04/571735104.db2.gz NUSKCXZRRRLINV-LURJTMIESA-N -1 0 187.195 -0.652 20 0 ABADRM O=C([O-])CC(=O)NC[C@@H](O)C1CC1 70892040 571737650 /nfs/dbraw/zinc/73/76/50/571737650.db2.gz NUSKCXZRRRLINV-ZCFIWIBFSA-N -1 0 187.195 -0.652 20 0 ABADRM CC[C@](C)(CO)NC(=O)CC(=O)[O-] 70898303 571739025 /nfs/dbraw/zinc/73/90/25/571739025.db2.gz SSSFTQQUTWYDLK-MRVPVSSYSA-N -1 0 189.211 -0.262 20 0 ABADRM CC[C@@](C)(CO)NC(=O)CC(=O)[O-] 70898297 571739342 /nfs/dbraw/zinc/73/93/42/571739342.db2.gz SSSFTQQUTWYDLK-QMMMGPOBSA-N -1 0 189.211 -0.262 20 0 ABADRM C[C@H]([NH2+][C@H](C)C(=O)[O-])C(=O)[O-] 901668 571741022 /nfs/dbraw/zinc/74/10/22/571741022.db2.gz FIOHTMQGSFVHEZ-ZXZARUISSA-N -1 0 161.157 -0.478 20 0 endogenous,in-man ABADRM CO[C@H](C)[C@H](NC(C)=O)C(=O)[O-] 13352770 571741902 /nfs/dbraw/zinc/74/19/02/571741902.db2.gz ZRPVNPSZNYLSOE-XINAWCOVSA-N -1 0 175.184 -0.389 20 0 ABADRM CN(Cc1cc[nH]n1)C(=O)CC(=O)[O-] 400033425 571745083 /nfs/dbraw/zinc/74/50/83/571745083.db2.gz IIUXTHZTSDAGPB-UHFFFAOYSA-N -1 0 197.194 -0.157 20 0 ABADRM CN(Cc1nc[nH]n1)C(=O)CC(=O)[O-] 70819222 571758341 /nfs/dbraw/zinc/75/83/41/571758341.db2.gz NCFLZWXZRQJSAT-UHFFFAOYSA-N -1 0 198.182 -0.762 20 0 ABADRM CN(Cc1ncc[nH]1)C(=O)C(=O)[O-] 70819212 571760633 /nfs/dbraw/zinc/76/06/33/571760633.db2.gz JUKWSTVOMUDWSN-UHFFFAOYSA-N -1 0 183.167 -0.547 20 0 ABADRM CN(Cc1ncc[nH]1)C(=O)CC(=O)[O-] 70819223 571760705 /nfs/dbraw/zinc/76/07/05/571760705.db2.gz YFRICVGHPMYSDI-UHFFFAOYSA-N -1 0 197.194 -0.157 20 0 ABADRM O=C([O-])CCC(=O)NCc1ncc[nH]1 70819411 571760935 /nfs/dbraw/zinc/76/09/35/571760935.db2.gz ZCFTUXAPAKRHTM-UHFFFAOYSA-N -1 0 197.194 -0.109 20 0 ABADRM O=C([O-])CCCC(=O)N1CCCN1 400301446 571788062 /nfs/dbraw/zinc/78/80/62/571788062.db2.gz VMTFLGOWSZHLGL-UHFFFAOYSA-N -1 0 186.211 -0.022 20 0 ABADRM O=C([O-])CCCC(=O)Nc1nc[nH]n1 39244608 571791266 /nfs/dbraw/zinc/79/12/66/571791266.db2.gz HFHUDNGUNSTECA-UHFFFAOYSA-N -1 0 198.182 -0.002 20 0 ABADRM CC(C)(O)CNC(=O)CCC(=O)[O-] 71500338 571792976 /nfs/dbraw/zinc/79/29/76/571792976.db2.gz OQOQOKJUIMRGKZ-UHFFFAOYSA-N -1 0 189.211 -0.262 20 0 ABADRM O=C([O-])[C@H]1C[C@@H]1CO 104458922 571795047 /nfs/dbraw/zinc/79/50/47/571795047.db2.gz QAKGVPAQOZSDOZ-DMTCNVIQSA-N -1 0 116.116 -0.301 20 0 ABADRM C[C@@H](C(N)=O)N(C)[C@H](C)C(=O)[O-] 251039236 571803110 /nfs/dbraw/zinc/80/31/10/571803110.db2.gz NNYQETRTBGXKEI-CRCLSJGQSA-N -1 0 174.200 -0.735 20 0 ABADRM CN(C)Cc1nc(C(=O)[O-])no1 22204063 571805954 /nfs/dbraw/zinc/80/59/54/571805954.db2.gz PTYINSQNJOFZNI-UHFFFAOYSA-N -1 0 171.156 -0.171 20 0 ABADRM C[C@H](C(N)=O)N(C)[C@H](C)C(=O)[O-] 251039237 571806828 /nfs/dbraw/zinc/80/68/28/571806828.db2.gz NNYQETRTBGXKEI-RFZPGFLSSA-N -1 0 174.200 -0.735 20 0 ABADRM C[C@](O)(CNC(=O)C(F)F)C(=O)[O-] 235738613 571807314 /nfs/dbraw/zinc/80/73/14/571807314.db2.gz IJDLTSFGFSIVEN-LURJTMIESA-N -1 0 197.137 -0.797 20 0 ABADRM C[C@H](C[N@H+](C)[C@H](C)C(N)=O)C(=O)[O-] 251069921 571808139 /nfs/dbraw/zinc/80/81/39/571808139.db2.gz FFVRXXDGDHWZDR-PHDIDXHHSA-N -1 0 188.227 -0.487 20 0 ABADRM CN(CC(=O)[O-])Cc1ncnn1C 74283888 571810838 /nfs/dbraw/zinc/81/08/38/571810838.db2.gz YLRQMCZKFHRUML-UHFFFAOYSA-N -1 0 184.199 -0.669 20 0 ABADRM CN(CC(=O)[O-])Cc1cncn1C 74299545 571810924 /nfs/dbraw/zinc/81/09/24/571810924.db2.gz WQVQQAIOQPHYRH-UHFFFAOYSA-N -1 0 183.211 -0.064 20 0 ABADRM C[C@@H](C[N@H+](C)[C@H](C)C(N)=O)C(=O)[O-] 251069920 571811113 /nfs/dbraw/zinc/81/11/13/571811113.db2.gz FFVRXXDGDHWZDR-NTSWFWBYSA-N -1 0 188.227 -0.487 20 0 ABADRM CN(CC(=O)[O-])Cc1ccn(C)n1 74299549 571813308 /nfs/dbraw/zinc/81/33/08/571813308.db2.gz VPXSGJDYHFFDGI-UHFFFAOYSA-N -1 0 183.211 -0.064 20 0 ABADRM O=C([O-])/C=C\Cn1cncn1 214530623 571814194 /nfs/dbraw/zinc/81/41/94/571814194.db2.gz YWBWSCSQAHYCEF-UPHRSURJSA-N -1 0 153.141 -0.081 20 0 ABADRM O=C([O-])CCCSC[C@H](O)CO 78218607 571829524 /nfs/dbraw/zinc/82/95/24/571829524.db2.gz VEZSZPVZSIKRSE-ZCFIWIBFSA-N -1 0 194.252 -0.062 20 0 ABADRM O=C([O-])CCCSC[C@@H](O)CO 78218608 571830938 /nfs/dbraw/zinc/83/09/38/571830938.db2.gz VEZSZPVZSIKRSE-LURJTMIESA-N -1 0 194.252 -0.062 20 0 ABADRM C[C@H](CC(=O)[O-])NCc1ncn(C)n1 235415990 571891588 /nfs/dbraw/zinc/89/15/88/571891588.db2.gz UTDXFIUTEANPSW-ZCFIWIBFSA-N -1 0 198.226 -0.232 20 0 ABADRM CC(C)[C@H](NC(=O)[O-])C(N)=O 39135683 571902187 /nfs/dbraw/zinc/90/21/87/571902187.db2.gz LCVLHOYBVSZBOH-BYPYZUCNSA-N -1 0 160.173 -0.236 20 0 ABADRM COC[C@@H](NC(=O)C(F)F)C(=O)[O-] 234707827 571904318 /nfs/dbraw/zinc/90/43/18/571904318.db2.gz WLTHNLZUXIJOPR-GSVOUGTGSA-N -1 0 197.137 -0.533 20 0 ABADRM C[C@H](O)CNC(=O)CCCC(=O)[O-] 33420997 571904834 /nfs/dbraw/zinc/90/48/34/571904834.db2.gz ZRCSAQSRCZGVST-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM COC[C@H](NC(=O)C(F)F)C(=O)[O-] 234711938 571905426 /nfs/dbraw/zinc/90/54/26/571905426.db2.gz WLTHNLZUXIJOPR-VKHMYHEASA-N -1 0 197.137 -0.533 20 0 ABADRM C[C@@H](O)C(=O)N1CCC[C@@H]1C(=O)[O-] 39340623 571921436 /nfs/dbraw/zinc/92/14/36/571921436.db2.gz JFSJTTPJLNOARZ-PHDIDXHHSA-N -1 0 187.195 -0.557 20 0 ABADRM C[C@H](O)C(=O)N1CCC[C@@H]1C(=O)[O-] 39340622 571922380 /nfs/dbraw/zinc/92/23/80/571922380.db2.gz JFSJTTPJLNOARZ-NTSWFWBYSA-N -1 0 187.195 -0.557 20 0 ABADRM C[C@H](O)C(=O)N1CCC[C@H]1C(=O)[O-] 39340624 571922534 /nfs/dbraw/zinc/92/25/34/571922534.db2.gz JFSJTTPJLNOARZ-WDSKDSINSA-N -1 0 187.195 -0.557 20 0 ABADRM CN(CC(=O)[O-])C(=O)C(F)F 234268660 571922962 /nfs/dbraw/zinc/92/29/62/571922962.db2.gz AARIPBBDWMWHNU-UHFFFAOYSA-N -1 0 167.111 -0.206 20 0 ABADRM NC(=O)CSC[C@H](O)CC(=O)[O-] 300790107 571926516 /nfs/dbraw/zinc/92/65/16/571926516.db2.gz XTTLIMGNNDQKAG-SCSAIBSYSA-N -1 0 193.224 -0.960 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)Cc1cn(C)nn1 235501758 571935683 /nfs/dbraw/zinc/93/56/83/571935683.db2.gz OCLFGRXTNNEOSV-LURJTMIESA-N -1 0 198.226 -0.280 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)Cc1nnn(C)n1 235503314 571939502 /nfs/dbraw/zinc/93/95/02/571939502.db2.gz VFESBXMGATZSQT-YFKPBYRVSA-N -1 0 199.214 -0.885 20 0 ABADRM C/C(=C/CN1C(=O)CNC1=O)C(=O)[O-] 214712541 571945798 /nfs/dbraw/zinc/94/57/98/571945798.db2.gz PXBCWLHCHVNBDW-DJWKRKHSSA-N -1 0 198.178 -0.431 20 0 ABADRM CNC(=O)NCCCC(=O)[O-] 40530164 571956184 /nfs/dbraw/zinc/95/61/84/571956184.db2.gz VSIWDCZXUZBDRB-UHFFFAOYSA-N -1 0 160.173 -0.220 20 0 ABADRM CNC(=O)N(C)CCC(=O)[O-] 40530385 571956998 /nfs/dbraw/zinc/95/69/98/571956998.db2.gz HKTJGAMXQCQDMV-UHFFFAOYSA-N -1 0 160.173 -0.268 20 0 ABADRM Cn1nncc1/C=C(\C#N)C(=O)[O-] 394894740 571960831 /nfs/dbraw/zinc/96/08/31/571960831.db2.gz JKVPORVREJODGW-GORDUTHDSA-N -1 0 178.151 -0.193 20 0 ABADRM CCOC(=O)COCC(=O)[O-] 80874841 571968171 /nfs/dbraw/zinc/96/81/71/571968171.db2.gz TVRDZOYLTRJNII-UHFFFAOYSA-N -1 0 162.141 -0.349 20 0 ABADRM CCC(O)(CC)[C@@H](O)C(=O)[O-] 13524398 571984030 /nfs/dbraw/zinc/98/40/30/571984030.db2.gz OUNWBNJBUSXYFL-YFKPBYRVSA-N -1 0 162.185 -0.017 20 0 ABADRM CCC(O)(CC)[C@H](O)C(=O)[O-] 13524402 571984388 /nfs/dbraw/zinc/98/43/88/571984388.db2.gz OUNWBNJBUSXYFL-RXMQYKEDSA-N -1 0 162.185 -0.017 20 0 ABADRM CNC(=O)Nc1c(C(=O)[O-])cnn1C 687696619 571996065 /nfs/dbraw/zinc/99/60/65/571996065.db2.gz LJEBVIBAZURANS-UHFFFAOYSA-N -1 0 198.182 -0.130 20 0 ABADRM CCCNC(=O)CN(C)CC(=O)[O-] 35083802 572009658 /nfs/dbraw/zinc/00/96/58/572009658.db2.gz MNCJDRSDECZOOC-UHFFFAOYSA-N -1 0 188.227 -0.471 20 0 ABADRM CN(CC(=O)[O-])CC(=O)NC1CC1 35083919 572009907 /nfs/dbraw/zinc/00/99/07/572009907.db2.gz ILUQNPUEXQCZPA-UHFFFAOYSA-N -1 0 186.211 -0.719 20 0 ABADRM CCONC(=O)CCC(=O)[O-] 82022144 572015976 /nfs/dbraw/zinc/01/59/76/572015976.db2.gz NTUDUAUPJIQVRZ-UHFFFAOYSA-N -1 0 161.157 -0.081 20 0 ABADRM C[C@H](C(=O)N(C)C)N(C)CC(=O)[O-] 35304144 572020236 /nfs/dbraw/zinc/02/02/36/572020236.db2.gz WBHYWEMGZJPWGE-ZCFIWIBFSA-N -1 0 188.227 -0.521 20 0 ABADRM CSCCNC(=O)CC(=O)[O-] 69016736 572020487 /nfs/dbraw/zinc/02/04/87/572020487.db2.gz ANRHNXQOOYWALF-UHFFFAOYSA-N -1 0 177.225 -0.060 20 0 ABADRM COC(=O)[C@@H](NCC(=O)[O-])C(C)C 35346639 572020591 /nfs/dbraw/zinc/02/05/91/572020591.db2.gz KVCIGRDOAJENFM-ZETCQYMHSA-N -1 0 189.211 -0.142 20 0 ABADRM Cc1nc(CN(C)CC(=O)[O-])no1 35304193 572020919 /nfs/dbraw/zinc/02/09/19/572020919.db2.gz KNYJYVLRPIPIIB-UHFFFAOYSA-N -1 0 185.183 -0.106 20 0 ABADRM COC(=O)[C@H](NCC(=O)[O-])C(C)C 35346640 572020926 /nfs/dbraw/zinc/02/09/26/572020926.db2.gz KVCIGRDOAJENFM-SSDOTTSWSA-N -1 0 189.211 -0.142 20 0 ABADRM CCNC(=O)CN(C)CC(=O)[O-] 35304236 572020958 /nfs/dbraw/zinc/02/09/58/572020958.db2.gz NYZNPSZXIKVFPA-UHFFFAOYSA-N -1 0 174.200 -0.861 20 0 ABADRM CN(CC(=O)[O-])Cc1nccn1C 35304297 572021109 /nfs/dbraw/zinc/02/11/09/572021109.db2.gz GQRLGGJXEZKZNU-UHFFFAOYSA-N -1 0 183.211 -0.064 20 0 ABADRM CN(CC(=O)[O-])CC(=O)N1CCC1 35305475 572021507 /nfs/dbraw/zinc/02/15/07/572021507.db2.gz HCYIJWSTCWQSKU-UHFFFAOYSA-N -1 0 186.211 -0.765 20 0 ABADRM CSCCCNC(=O)C(=O)[O-] 69016498 572021985 /nfs/dbraw/zinc/02/19/85/572021985.db2.gz GOVNAIJJZWEEFM-UHFFFAOYSA-N -1 0 177.225 -0.060 20 0 ABADRM CCN(C)C(=O)CN(C)CC(=O)[O-] 35304835 572022263 /nfs/dbraw/zinc/02/22/63/572022263.db2.gz FTWDTDCKKBEIFY-UHFFFAOYSA-N -1 0 188.227 -0.519 20 0 ABADRM C#CCNC(=O)CCCC(=O)[O-] 35720963 572033514 /nfs/dbraw/zinc/03/35/14/572033514.db2.gz HNQXOUFTFRIUOY-UHFFFAOYSA-N -1 0 169.180 -0.009 20 0 ABADRM CCN(CC(=O)[O-])C(=O)c1nc[nH]n1 82504716 572033950 /nfs/dbraw/zinc/03/39/50/572033950.db2.gz QVJOMZPIQHHDBB-UHFFFAOYSA-N -1 0 198.182 -0.649 20 0 ABADRM O=C([O-])CCCNC(=O)c1ncn[nH]1 82504629 572035317 /nfs/dbraw/zinc/03/53/17/572035317.db2.gz BXFYBJGIBGGWFA-UHFFFAOYSA-N -1 0 198.182 -0.601 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)C(=O)c1nc[nH]n1 82504753 572035891 /nfs/dbraw/zinc/03/58/91/572035891.db2.gz VLZBCEXHKXEUJQ-BYPYZUCNSA-N -1 0 198.182 -0.650 20 0 ABADRM C[C@H](C(=O)[O-])N(C)C(=O)c1nc[nH]n1 82504755 572035974 /nfs/dbraw/zinc/03/59/74/572035974.db2.gz VLZBCEXHKXEUJQ-SCSAIBSYSA-N -1 0 198.182 -0.650 20 0 ABADRM C[C@@H](CC(=O)[O-])NC(=O)c1ncn[nH]1 82504676 572036178 /nfs/dbraw/zinc/03/61/78/572036178.db2.gz KIHRRVCQLAKFTH-BYPYZUCNSA-N -1 0 198.182 -0.602 20 0 ABADRM C[C@H](CC(=O)[O-])NC(=O)c1ncn[nH]1 82504678 572036212 /nfs/dbraw/zinc/03/62/12/572036212.db2.gz KIHRRVCQLAKFTH-SCSAIBSYSA-N -1 0 198.182 -0.602 20 0 ABADRM CN(CCC(=O)[O-])C(=O)c1nc[nH]n1 82504715 572036280 /nfs/dbraw/zinc/03/62/80/572036280.db2.gz OTIWJAHDTIDLJP-UHFFFAOYSA-N -1 0 198.182 -0.649 20 0 ABADRM Cc1nc2n(n1)C(=O)CC([O-])=N2 77993888 572047823 /nfs/dbraw/zinc/04/78/23/572047823.db2.gz KOAFVBHDSPLAAD-UHFFFAOYSA-N -1 0 166.140 -0.156 20 0 ABADRM C/C(=C\C(=O)[O-])C[N@@H+](C)CC(N)=O 82604441 572063832 /nfs/dbraw/zinc/06/38/32/572063832.db2.gz BWQZYKYYHMYAQT-ZZXKWVIFSA-N -1 0 186.211 -0.566 20 0 ABADRM CN(CC(=O)[O-])C(=O)c1cn[nH]c1 36778241 572064889 /nfs/dbraw/zinc/06/48/89/572064889.db2.gz SBYXGUMWLZKTFY-UHFFFAOYSA-N -1 0 183.167 -0.434 20 0 ABADRM COC(=O)NCC[C@H](O)C(=O)[O-] 234523810 572067528 /nfs/dbraw/zinc/06/75/28/572067528.db2.gz PHDBVSGZWOQTLZ-BYPYZUCNSA-N -1 0 177.156 -0.822 20 0 ABADRM CN(CCCC(=O)[O-])C(N)=O 36925039 572074630 /nfs/dbraw/zinc/07/46/30/572074630.db2.gz SABXTAHFFWPQQK-UHFFFAOYSA-N -1 0 160.173 -0.138 20 0 ABADRM C[C@H](N[C@H]1CCOC1=O)C(=O)[O-] 34371781 572077867 /nfs/dbraw/zinc/07/78/67/572077867.db2.gz ZDWBOEDPRMQQPZ-WHFBIAKZSA-N -1 0 173.168 -0.635 20 0 ABADRM C[C@@H](N[C@H]1CCOC1=O)C(=O)[O-] 34371783 572077231 /nfs/dbraw/zinc/07/72/31/572077231.db2.gz ZDWBOEDPRMQQPZ-UHNVWZDZSA-N -1 0 173.168 -0.635 20 0 ABADRM O=C(CC1CC1)N[C@@H](CO)C(=O)[O-] 36977362 572078202 /nfs/dbraw/zinc/07/82/02/572078202.db2.gz VRQVHIWJJQGRDD-LURJTMIESA-N -1 0 187.195 -0.652 20 0 ABADRM CN(CC(=O)[O-])CC(=O)N(C)C 37115738 572098222 /nfs/dbraw/zinc/09/82/22/572098222.db2.gz FODSXXFETKKFII-UHFFFAOYSA-N -1 0 174.200 -0.909 20 0 ABADRM COC(=O)CN(C)C[C@H](C)C(=O)[O-] 234529447 572105793 /nfs/dbraw/zinc/10/57/93/572105793.db2.gz NVWMXXFLVGMOIZ-LURJTMIESA-N -1 0 189.211 -0.188 20 0 ABADRM COC(=O)CN(C)C[C@@H](C)C(=O)[O-] 234529082 572106337 /nfs/dbraw/zinc/10/63/37/572106337.db2.gz NVWMXXFLVGMOIZ-ZCFIWIBFSA-N -1 0 189.211 -0.188 20 0 ABADRM C[C@H](SCC(=O)[O-])C(N)=O 34936632 572110669 /nfs/dbraw/zinc/11/06/69/572110669.db2.gz AUJGDKDWPMFHOK-VKHMYHEASA-N -1 0 163.198 -0.322 20 0 ABADRM C[C@@H](SCC(=O)[O-])C(N)=O 34936633 572112000 /nfs/dbraw/zinc/11/20/00/572112000.db2.gz AUJGDKDWPMFHOK-GSVOUGTGSA-N -1 0 163.198 -0.322 20 0 ABADRM C[N@H+](CCCCC(=O)[O-])CC(N)=O 37268848 572112463 /nfs/dbraw/zinc/11/24/63/572112463.db2.gz JDCWMDXOOMGAPR-UHFFFAOYSA-N -1 0 188.227 -0.342 20 0 ABADRM CC(F)(F)C(=O)[N-]OCC(N)=O 300941502 572113698 /nfs/dbraw/zinc/11/36/98/572113698.db2.gz XYXOZUJTSSEYGI-UHFFFAOYSA-N -1 0 182.126 -0.825 20 0 ABADRM C[C@H](CS(=O)(=O)N(C)C)C(=O)[O-] 71495065 572120757 /nfs/dbraw/zinc/12/07/57/572120757.db2.gz IXDKJVCZEWSRKI-RXMQYKEDSA-N -1 0 195.240 -0.402 20 0 ABADRM CCNS(=O)(=O)C[C@H](C)C(=O)[O-] 71495067 572121300 /nfs/dbraw/zinc/12/13/00/572121300.db2.gz ALDAYSJRPGUCCT-YFKPBYRVSA-N -1 0 195.240 -0.354 20 0 ABADRM C[C@@H](CS(=O)(=O)N(C)C)C(=O)[O-] 71495064 572121694 /nfs/dbraw/zinc/12/16/94/572121694.db2.gz IXDKJVCZEWSRKI-YFKPBYRVSA-N -1 0 195.240 -0.402 20 0 ABADRM CN(CCO)C(=O)C(C)(C)C(=O)[O-] 215162987 572131478 /nfs/dbraw/zinc/13/14/78/572131478.db2.gz CTWUNDDZJZCAFU-UHFFFAOYSA-N -1 0 189.211 -0.452 20 0 ABADRM CNC(=O)CN(CC(=O)[O-])C1CC1 37474645 572141220 /nfs/dbraw/zinc/14/12/20/572141220.db2.gz KBIFMZRETNQFMA-UHFFFAOYSA-N -1 0 186.211 -0.719 20 0 ABADRM NC(=O)CN(CC(=O)[O-])C1CC1 37474587 572142809 /nfs/dbraw/zinc/14/28/09/572142809.db2.gz BFSDCDSFQJESLZ-UHFFFAOYSA-N -1 0 172.184 -0.979 20 0 ABADRM CN(Cc1cn[nH]c1)C(=O)CC(=O)[O-] 69763751 572143965 /nfs/dbraw/zinc/14/39/65/572143965.db2.gz BNYXJUBIMWHDIM-UHFFFAOYSA-N -1 0 197.194 -0.157 20 0 ABADRM CN(Cc1cn[nH]c1)C(=O)C(=O)[O-] 69763746 572144054 /nfs/dbraw/zinc/14/40/54/572144054.db2.gz OLDRZYIZKOWSEC-UHFFFAOYSA-N -1 0 183.167 -0.547 20 0 ABADRM CC[C@@H](C)N(CC(N)=O)CC(=O)[O-] 37474699 572149265 /nfs/dbraw/zinc/14/92/65/572149265.db2.gz FEWBCROOMJRGOY-ZCFIWIBFSA-N -1 0 188.227 -0.343 20 0 ABADRM CC[C@H](C)N(CC(N)=O)CC(=O)[O-] 37474700 572149370 /nfs/dbraw/zinc/14/93/70/572149370.db2.gz FEWBCROOMJRGOY-LURJTMIESA-N -1 0 188.227 -0.343 20 0 ABADRM CN(CCO)C(=O)CCCC(=O)[O-] 37494220 572162763 /nfs/dbraw/zinc/16/27/63/572162763.db2.gz FOBMQMXRIBYBFR-UHFFFAOYSA-N -1 0 189.211 -0.308 20 0 ABADRM C[C@H](O)CCNC(=O)CC(=O)[O-] 82998248 572168590 /nfs/dbraw/zinc/16/85/90/572168590.db2.gz ICMPSRNNRDGQGY-YFKPBYRVSA-N -1 0 175.184 -0.652 20 0 ABADRM O=C([O-])[C@@H]1C[C@H]1C(=O)NCCCO 37712246 572176972 /nfs/dbraw/zinc/17/69/72/572176972.db2.gz KJMZPMATFFVQMO-PHDIDXHHSA-N -1 0 187.195 -0.794 20 0 ABADRM O=C([O-])[C@H]1C[C@@H]1C(=O)NCCCO 37712247 572177686 /nfs/dbraw/zinc/17/76/86/572177686.db2.gz KJMZPMATFFVQMO-WDSKDSINSA-N -1 0 187.195 -0.794 20 0 ABADRM O=C([O-])[C@H]1C[C@H]1C(=O)NCCCO 37712248 572179743 /nfs/dbraw/zinc/17/97/43/572179743.db2.gz KJMZPMATFFVQMO-RITPCOANSA-N -1 0 187.195 -0.794 20 0 ABADRM O=C([O-])CCCNC(=O)c1cn[nH]n1 70125631 572180818 /nfs/dbraw/zinc/18/08/18/572180818.db2.gz NRIVUOUZXBPUKB-UHFFFAOYSA-N -1 0 198.182 -0.601 20 0 ABADRM CCCC(=O)N[C@H](CO)C(=O)[O-] 19277246 572180825 /nfs/dbraw/zinc/18/08/25/572180825.db2.gz XWTMGTVDYWSSRN-RXMQYKEDSA-N -1 0 175.184 -0.652 20 0 ABADRM O=C(NCCCO)[C@H]1C[C@H]1C(=O)[O-] 37712245 572180000 /nfs/dbraw/zinc/18/00/00/572180000.db2.gz KJMZPMATFFVQMO-NTSWFWBYSA-N -1 0 187.195 -0.794 20 0 ABADRM O=C([O-])CCNC(=O)c1cn[nH]n1 70125644 572180632 /nfs/dbraw/zinc/18/06/32/572180632.db2.gz XNRXXFZIYBJNHZ-UHFFFAOYSA-N -1 0 184.155 -0.991 20 0 ABADRM C[C@H](C(=O)[O-])N(C)Cc1nnn(C)n1 235170679 572181000 /nfs/dbraw/zinc/18/10/00/572181000.db2.gz VFESBXMGATZSQT-RXMQYKEDSA-N -1 0 199.214 -0.885 20 0 ABADRM CN(CCC(=O)[O-])C(=O)c1cn[nH]n1 70125653 572181149 /nfs/dbraw/zinc/18/11/49/572181149.db2.gz OJHIDVLTRDEMIZ-UHFFFAOYSA-N -1 0 198.182 -0.649 20 0 ABADRM CCCCC(=O)N[C@H](CO)C(=O)[O-] 19273762 572181895 /nfs/dbraw/zinc/18/18/95/572181895.db2.gz ZUMIJIJKDQEXER-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM O=C([O-])C(=O)NCCc1cccnc1 37718772 572182799 /nfs/dbraw/zinc/18/27/99/572182799.db2.gz ZVDVXRAOKFCTAC-UHFFFAOYSA-N -1 0 194.190 -0.175 20 0 ABADRM CCCC(=O)N[C@@H](CO)C(=O)[O-] 19277244 572183575 /nfs/dbraw/zinc/18/35/75/572183575.db2.gz XWTMGTVDYWSSRN-YFKPBYRVSA-N -1 0 175.184 -0.652 20 0 ABADRM CNC(=O)CSCCC(=O)[O-] 19422555 572184820 /nfs/dbraw/zinc/18/48/20/572184820.db2.gz CIOHIFLYPFPPPU-UHFFFAOYSA-N -1 0 177.225 -0.060 20 0 ABADRM C[C@@H](SCC(N)=O)C(=O)[O-] 19489307 572185896 /nfs/dbraw/zinc/18/58/96/572185896.db2.gz ARSDVDQNPVXMFJ-GSVOUGTGSA-N -1 0 163.198 -0.322 20 0 ABADRM C[C@@H](CSCC(N)=O)C(=O)[O-] 83050912 572188568 /nfs/dbraw/zinc/18/85/68/572188568.db2.gz XFDQNUZKYXULJY-BYPYZUCNSA-N -1 0 177.225 -0.074 20 0 ABADRM C[C@@H](CO)NC(=O)CCC(=O)[O-] 37792866 572189873 /nfs/dbraw/zinc/18/98/73/572189873.db2.gz ZANMIQCRENTCKD-YFKPBYRVSA-N -1 0 175.184 -0.652 20 0 ABADRM C[C@H](CSCC(N)=O)C(=O)[O-] 83050914 572188974 /nfs/dbraw/zinc/18/89/74/572188974.db2.gz XFDQNUZKYXULJY-SCSAIBSYSA-N -1 0 177.225 -0.074 20 0 ABADRM C[C@H](CO)NC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 37792897 572189353 /nfs/dbraw/zinc/18/93/53/572189353.db2.gz PFWYDBCHXFOKGJ-PBXRRBTRSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@H](O)CNC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 37792854 572189529 /nfs/dbraw/zinc/18/95/29/572189529.db2.gz HMFRDZLWLKMZHF-JKUQZMGJSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@H](CO)NC(=O)[C@H]1C[C@@H]1C(=O)[O-] 37792899 572190241 /nfs/dbraw/zinc/19/02/41/572190241.db2.gz PFWYDBCHXFOKGJ-SRQIZXRXSA-N -1 0 187.195 -0.796 20 0 ABADRM O=C([O-])CCCCC(=O)NCCO 37792720 572190999 /nfs/dbraw/zinc/19/09/99/572190999.db2.gz MQYNYHMMEXFJPM-UHFFFAOYSA-N -1 0 189.211 -0.260 20 0 ABADRM C[C@H](CO)NC(=O)CCCC(=O)[O-] 37792875 572191019 /nfs/dbraw/zinc/19/10/19/572191019.db2.gz BQWYDQKCAJCVJA-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM C[C@H](O)CNC(=O)[C@H]1C[C@@H]1C(=O)[O-] 37792856 572191624 /nfs/dbraw/zinc/19/16/24/572191624.db2.gz HMFRDZLWLKMZHF-ZLUOBGJFSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@@H](CO)NC(=O)CCCC(=O)[O-] 37792874 572191828 /nfs/dbraw/zinc/19/18/28/572191828.db2.gz BQWYDQKCAJCVJA-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM CONC(=O)CCCC(=O)[O-] 83099198 572194257 /nfs/dbraw/zinc/19/42/57/572194257.db2.gz QPKMKFKSYJZWQZ-UHFFFAOYSA-N -1 0 161.157 -0.081 20 0 ABADRM CCONC(=O)[C@@H]1C[C@H]1C(=O)[O-] 83099238 572194375 /nfs/dbraw/zinc/19/43/75/572194375.db2.gz FYVRHAOSDMBMPS-RFZPGFLSSA-N -1 0 173.168 -0.225 20 0 ABADRM CCONC(=O)[C@H]1C[C@@H]1C(=O)[O-] 83099237 572194877 /nfs/dbraw/zinc/19/48/77/572194877.db2.gz FYVRHAOSDMBMPS-WHFBIAKZSA-N -1 0 173.168 -0.225 20 0 ABADRM CCONC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 83099236 572195778 /nfs/dbraw/zinc/19/57/78/572195778.db2.gz FYVRHAOSDMBMPS-UHNVWZDZSA-N -1 0 173.168 -0.225 20 0 ABADRM CCONC(=O)[C@H]1C[C@H]1C(=O)[O-] 83099239 572195972 /nfs/dbraw/zinc/19/59/72/572195972.db2.gz FYVRHAOSDMBMPS-CRCLSJGQSA-N -1 0 173.168 -0.225 20 0 ABADRM CCCNC(=O)NCC(=O)[O-] 19978088 572205998 /nfs/dbraw/zinc/20/59/98/572205998.db2.gz KXMZXRLZVHXMFB-UHFFFAOYSA-N -1 0 160.173 -0.220 20 0 ABADRM CN(CC(=O)[O-])Cc1ccnn1C 83403509 572211009 /nfs/dbraw/zinc/21/10/09/572211009.db2.gz HBHWWZFMPSFPBB-UHFFFAOYSA-N -1 0 183.211 -0.064 20 0 ABADRM CCO[N-]C(=O)CN1CCCC1=O 70267283 572213394 /nfs/dbraw/zinc/21/33/94/572213394.db2.gz XCGJWKNXGHRFRL-UHFFFAOYSA-N -1 0 186.211 -0.324 20 0 ABADRM CCO[N-]C(=O)Cn1cccn1 70267293 572213914 /nfs/dbraw/zinc/21/39/14/572213914.db2.gz MNHUXRBZDLCXIT-UHFFFAOYSA-N -1 0 169.184 -0.049 20 0 ABADRM COCCOCC(=O)[N-]OC 70267949 572213920 /nfs/dbraw/zinc/21/39/20/572213920.db2.gz UZDZTFDUMQPJEN-UHFFFAOYSA-N -1 0 163.173 -0.673 20 0 ABADRM CCO[N-]C(=O)[C@H](C)NC(N)=O 70268113 572213500 /nfs/dbraw/zinc/21/35/00/572213500.db2.gz CJMLPYXLJURQMQ-BYPYZUCNSA-N -1 0 175.188 -0.889 20 0 ABADRM CO[N-]C(=O)CNC(=O)c1ccco1 70268034 572214062 /nfs/dbraw/zinc/21/40/62/572214062.db2.gz FQBZDCLQPDSEMZ-UHFFFAOYSA-N -1 0 198.178 -0.313 20 0 ABADRM CCO[N-]C(=O)[C@H](C)NC(C)=O 70268111 572214073 /nfs/dbraw/zinc/21/40/73/572214073.db2.gz PPIAUBMEFMXRKO-YFKPBYRVSA-N -1 0 174.200 -0.421 20 0 ABADRM CCO[N-]C(=O)COCCOC 70267948 572214078 /nfs/dbraw/zinc/21/40/78/572214078.db2.gz JSTZDNLJQVTHNW-UHFFFAOYSA-N -1 0 177.200 -0.283 20 0 ABADRM CCO[N-]C(=O)[C@@H](C)NC(C)=O 70268110 572214645 /nfs/dbraw/zinc/21/46/45/572214645.db2.gz PPIAUBMEFMXRKO-RXMQYKEDSA-N -1 0 174.200 -0.421 20 0 ABADRM CN1CC(=O)N(CCC(=O)[O-])C1=O 20295876 572214859 /nfs/dbraw/zinc/21/48/59/572214859.db2.gz LHQJVGXZLPAINN-UHFFFAOYSA-N -1 0 186.167 -0.645 20 0 ABADRM O=C([O-])COc1cncnc1 20417292 572217079 /nfs/dbraw/zinc/21/70/79/572217079.db2.gz JNMOTESWGQIBPU-UHFFFAOYSA-N -1 0 154.125 -0.060 20 0 ABADRM Cc1c[nH]c(=O)c(C(=O)[O-])n1 20418159 572220086 /nfs/dbraw/zinc/22/00/86/572220086.db2.gz BWSXEHOEFCWEFD-UHFFFAOYSA-N -1 0 154.125 -0.223 20 0 ABADRM CN(CCO)C(=O)[C@H]1C[C@@H]1C(=O)[O-] 37830049 572221333 /nfs/dbraw/zinc/22/13/33/572221333.db2.gz SKQVGESLZDFHKN-WDSKDSINSA-N -1 0 187.195 -0.842 20 0 ABADRM CN(CCO)C(=O)[C@@H]1C[C@@H]1C(=O)[O-] 37830048 572222331 /nfs/dbraw/zinc/22/23/31/572222331.db2.gz SKQVGESLZDFHKN-RITPCOANSA-N -1 0 187.195 -0.842 20 0 ABADRM CC[C@@](C)(O)CNC(=O)CC(=O)[O-] 83466796 572223995 /nfs/dbraw/zinc/22/39/95/572223995.db2.gz NBGJJKFHHABUBI-MRVPVSSYSA-N -1 0 189.211 -0.262 20 0 ABADRM CC[C@](C)(O)CNC(=O)CC(=O)[O-] 83466795 572224482 /nfs/dbraw/zinc/22/44/82/572224482.db2.gz NBGJJKFHHABUBI-QMMMGPOBSA-N -1 0 189.211 -0.262 20 0 ABADRM CC(C)(O)CNC(=O)CC(=O)[O-] 83466794 572224893 /nfs/dbraw/zinc/22/48/93/572224893.db2.gz PGZHOKGTNXJUSO-UHFFFAOYSA-N -1 0 175.184 -0.652 20 0 ABADRM CSc1nc(=O)n(CCCO)[n-]1 393366411 572230695 /nfs/dbraw/zinc/23/06/95/572230695.db2.gz FGOYRDZGRQLHER-UHFFFAOYSA-N -1 0 189.240 -0.324 20 0 ABADRM NC(=O)CCSCC(=O)[O-] 36924064 572231263 /nfs/dbraw/zinc/23/12/63/572231263.db2.gz BRWDIGDJJWKTRH-UHFFFAOYSA-N -1 0 163.198 -0.320 20 0 ABADRM O=C([O-])c1cnc(NCCCO)cn1 70582301 572238784 /nfs/dbraw/zinc/23/87/84/572238784.db2.gz LTJLLFJEMIZZJF-UHFFFAOYSA-N -1 0 197.194 -0.031 20 0 ABADRM O=C([O-])CC[P@@H](=O)CO 118807900 572245868 /nfs/dbraw/zinc/24/58/68/572245868.db2.gz LCRQKVYCLKHRGH-UHFFFAOYSA-N -1 0 152.086 -0.029 20 0 ABADRM CN(CCC(=O)[O-])C(=O)c1cn[nH]c1 37932213 572246457 /nfs/dbraw/zinc/24/64/57/572246457.db2.gz QOFBRLSOUFJLHV-UHFFFAOYSA-N -1 0 197.194 -0.044 20 0 ABADRM CCO[C@@H](C)C(=O)[N-]S(C)(=O)=O 307976934 572327976 /nfs/dbraw/zinc/32/79/76/572327976.db2.gz LXJLZHWLRQMSPO-YFKPBYRVSA-N -1 0 195.240 -0.513 20 0 ABADRM CCO[C@H](C)C(=O)[N-]S(C)(=O)=O 307976933 572328179 /nfs/dbraw/zinc/32/81/79/572328179.db2.gz LXJLZHWLRQMSPO-RXMQYKEDSA-N -1 0 195.240 -0.513 20 0 ABADRM CC(C)[C@H](O)C(=O)N(C)CC(=O)[O-] 238208870 572336607 /nfs/dbraw/zinc/33/66/07/572336607.db2.gz XNPYCQKRFTUQJY-ZETCQYMHSA-N -1 0 189.211 -0.454 20 0 ABADRM COCCCO[N-]C(=O)[C@H](C)O 307980160 572344711 /nfs/dbraw/zinc/34/47/11/572344711.db2.gz OFCQQEHISZMCSI-LURJTMIESA-N -1 0 177.200 -0.549 20 0 ABADRM CO[N-]C(=O)CNC(=O)C1CC1 307988564 572349628 /nfs/dbraw/zinc/34/96/28/572349628.db2.gz SEERJSOFMWNQOA-UHFFFAOYSA-N -1 0 172.184 -0.810 20 0 ABADRM CCCC(=O)[N-]S(=O)(=O)N(C)C 307988516 572351109 /nfs/dbraw/zinc/35/11/09/572351109.db2.gz SCRQVTFRTNESQI-UHFFFAOYSA-N -1 0 194.256 -0.291 20 0 ABADRM CCNC(=O)CC(=O)[N-]OCC 307988042 572351689 /nfs/dbraw/zinc/35/16/89/572351689.db2.gz RZVWTHPJGOOWTK-UHFFFAOYSA-N -1 0 174.200 -0.420 20 0 ABADRM CCN(C[C@@H](C)O)C(=O)C(=O)[O-] 307997958 572362427 /nfs/dbraw/zinc/36/24/27/572362427.db2.gz XKCMENVHBVMYBG-RXMQYKEDSA-N -1 0 175.184 -0.700 20 0 ABADRM CCCOCC(=O)[N-]S(C)(=O)=O 307994454 572370215 /nfs/dbraw/zinc/37/02/15/572370215.db2.gz VJJBXUZAYSQAHP-UHFFFAOYSA-N -1 0 195.240 -0.511 20 0 ABADRM CO[N-]C(=O)[C@H](C)NC(=O)OC 307994538 572370987 /nfs/dbraw/zinc/37/09/87/572370987.db2.gz VOPVOYQRMUPTGS-BYPYZUCNSA-N -1 0 176.172 -0.592 20 0 ABADRM CCCC[C@H](NC(=O)CO)C(=O)[O-] 238226673 572383403 /nfs/dbraw/zinc/38/34/03/572383403.db2.gz QFHLPILCFYTSJX-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM O=C([O-])CCCC(=O)NC1COC1 87194382 572393861 /nfs/dbraw/zinc/39/38/61/572393861.db2.gz HSMODBDUVFXPEA-UHFFFAOYSA-N -1 0 187.195 -0.244 20 0 ABADRM CCCC[C@@H](NC(=O)CO)C(=O)[O-] 238793787 572415111 /nfs/dbraw/zinc/41/51/11/572415111.db2.gz QFHLPILCFYTSJX-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM O=C([O-])COCC(=O)NCCF 308018524 572425169 /nfs/dbraw/zinc/42/51/69/572425169.db2.gz SWFOJCIAKIPKJA-UHFFFAOYSA-N -1 0 179.147 -0.827 20 0 ABADRM COC[C@@H](NC(=O)OC)C(=O)[O-] 83822984 572425558 /nfs/dbraw/zinc/42/55/58/572425558.db2.gz MXVMRYOHZNWUTC-SCSAIBSYSA-N -1 0 177.156 -0.558 20 0 ABADRM CCOC[C@@H](NC(C)=O)C(=O)[O-] 83822877 572426278 /nfs/dbraw/zinc/42/62/78/572426278.db2.gz RAQZVRCZJCDGRB-ZCFIWIBFSA-N -1 0 175.184 -0.388 20 0 ABADRM CCOC[C@H](NC(C)=O)C(=O)[O-] 83822875 572426617 /nfs/dbraw/zinc/42/66/17/572426617.db2.gz RAQZVRCZJCDGRB-LURJTMIESA-N -1 0 175.184 -0.388 20 0 ABADRM C[C@@H](CCCO)NC(=O)CC(=O)[O-] 87361337 572427590 /nfs/dbraw/zinc/42/75/90/572427590.db2.gz DZOVFMXDHPFBJD-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM C[C@H](CCCO)NC(=O)CC(=O)[O-] 87361338 572429037 /nfs/dbraw/zinc/42/90/37/572429037.db2.gz DZOVFMXDHPFBJD-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM CCOC(=O)CN(C)CC(=O)[O-] 308025539 572434802 /nfs/dbraw/zinc/43/48/02/572434802.db2.gz YLUWFLAESQNNHA-UHFFFAOYSA-N -1 0 175.184 -0.434 20 0 ABADRM COCc1nc(C(=O)[O-])nn1C 687827955 572434813 /nfs/dbraw/zinc/43/48/13/572434813.db2.gz OSZDCWQUNNDLTC-UHFFFAOYSA-N -1 0 171.156 -0.340 20 0 ABADRM C/C=C/C=C\C(=O)N[C@@H](CO)C(=O)[O-] 88342069 572437171 /nfs/dbraw/zinc/43/71/71/572437171.db2.gz BJMLCBGPYQZBDO-CIUIZPKMSA-N -1 0 199.206 -0.320 20 0 ABADRM O=C([O-])[C@@H]1COCCN1CCCO 83875812 572439976 /nfs/dbraw/zinc/43/99/76/572439976.db2.gz ICCCUCVMVAXFEE-ZETCQYMHSA-N -1 0 189.211 -0.846 20 0 ABADRM CC(C)[C@@H](O)C(=O)[N-]OCCO 308030805 572451132 /nfs/dbraw/zinc/45/11/32/572451132.db2.gz IYKGUVXBKUMYDB-ZCFIWIBFSA-N -1 0 177.200 -0.957 20 0 ABADRM COCC(C)(C)NC(=O)C(=O)[O-] 83916597 572456670 /nfs/dbraw/zinc/45/66/70/572456670.db2.gz KTWMLFMRYPLEPE-UHFFFAOYSA-N -1 0 175.184 -0.388 20 0 ABADRM C/C=C\C(=O)N[C@H](COC)C(=O)[O-] 308032908 572457388 /nfs/dbraw/zinc/45/73/88/572457388.db2.gz PZBNCIUUFGBCOG-KGJQDRRLSA-N -1 0 187.195 -0.222 20 0 ABADRM C/C=C\C(=O)N[C@@H](COC)C(=O)[O-] 308032909 572457768 /nfs/dbraw/zinc/45/77/68/572457768.db2.gz PZBNCIUUFGBCOG-SYDCGGLASA-N -1 0 187.195 -0.222 20 0 ABADRM CSCCNC(=O)C(=O)[O-] 69016488 572461693 /nfs/dbraw/zinc/46/16/93/572461693.db2.gz NBQKIKCWMQTJNI-UHFFFAOYSA-N -1 0 163.198 -0.450 20 0 ABADRM CN(CCC(=O)[O-])Cc1ncnn1C 83972326 572469758 /nfs/dbraw/zinc/46/97/58/572469758.db2.gz NQACWNKBQLXGNC-UHFFFAOYSA-N -1 0 198.226 -0.278 20 0 ABADRM CCN(CC(=O)[O-])Cc1ncnn1C 83972328 572469954 /nfs/dbraw/zinc/46/99/54/572469954.db2.gz DIYIBEXSNIBEEM-UHFFFAOYSA-N -1 0 198.226 -0.278 20 0 ABADRM C[C@H](C(=O)[O-])N(C)Cc1ncnn1C 83972376 572470030 /nfs/dbraw/zinc/47/00/30/572470030.db2.gz XTLNTPLRRGNSQQ-ZCFIWIBFSA-N -1 0 198.226 -0.280 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)Cc1ncnn1C 83972373 572470471 /nfs/dbraw/zinc/47/04/71/572470471.db2.gz XTLNTPLRRGNSQQ-LURJTMIESA-N -1 0 198.226 -0.280 20 0 ABADRM CCn1ncnc1CNCC(=O)[O-] 83980051 572475075 /nfs/dbraw/zinc/47/50/75/572475075.db2.gz ZZKGICFXACQDBT-UHFFFAOYSA-N -1 0 184.199 -0.528 20 0 ABADRM CCn1ncnc1CN(C)CC(=O)[O-] 83980038 572472615 /nfs/dbraw/zinc/47/26/15/572472615.db2.gz UBKKHNHNZGGZRX-UHFFFAOYSA-N -1 0 198.226 -0.186 20 0 ABADRM CCn1ncnc1CN[C@@H](C)C(=O)[O-] 83980089 572475162 /nfs/dbraw/zinc/47/51/62/572475162.db2.gz XXVPLTHBKUWNNR-LURJTMIESA-N -1 0 198.226 -0.139 20 0 ABADRM CCn1ncnc1CN[C@H](C)C(=O)[O-] 83980094 572473687 /nfs/dbraw/zinc/47/36/87/572473687.db2.gz XXVPLTHBKUWNNR-ZCFIWIBFSA-N -1 0 198.226 -0.139 20 0 ABADRM CC[C@@H](O)CC(=O)OCC(=O)[O-] 238268989 572493134 /nfs/dbraw/zinc/49/31/34/572493134.db2.gz PXBSCDJJCMKZMW-RXMQYKEDSA-N -1 0 176.168 -0.225 20 0 ABADRM O=C([O-])CCC(=O)NCc1c[nH]cn1 84080841 572495333 /nfs/dbraw/zinc/49/53/33/572495333.db2.gz WSSXIYZAOYGNGI-UHFFFAOYSA-N -1 0 197.194 -0.109 20 0 ABADRM CCCS(=O)(=O)CC(=O)[N-]OC 308041871 572503085 /nfs/dbraw/zinc/50/30/85/572503085.db2.gz NTCVNYJMHGAYSG-UHFFFAOYSA-N -1 0 195.240 -0.511 20 0 ABADRM CC[C@H](NC(=O)[C@H](C)O)C(=O)[O-] 238280090 572509266 /nfs/dbraw/zinc/50/92/66/572509266.db2.gz RJFDZTDSOJZQAE-WHFBIAKZSA-N -1 0 175.184 -0.653 20 0 ABADRM CC[C@H](NC(=O)[C@@H](C)O)C(=O)[O-] 238279478 572513828 /nfs/dbraw/zinc/51/38/28/572513828.db2.gz RJFDZTDSOJZQAE-UHNVWZDZSA-N -1 0 175.184 -0.653 20 0 ABADRM O=C([O-])[C@H](O)c1ccn2ncncc12 74268230 572517617 /nfs/dbraw/zinc/51/76/17/572517617.db2.gz BVVUIBIKTVUMMV-SSDOTTSWSA-N -1 0 193.162 -0.153 20 0 ABADRM O=C([O-])[C@@H](O)c1ccn2ncncc12 74268228 572518613 /nfs/dbraw/zinc/51/86/13/572518613.db2.gz BVVUIBIKTVUMMV-ZETCQYMHSA-N -1 0 193.162 -0.153 20 0 ABADRM CC[C@@H](NC(=O)[C@H](C)O)C(=O)[O-] 238297895 572538013 /nfs/dbraw/zinc/53/80/13/572538013.db2.gz RJFDZTDSOJZQAE-CRCLSJGQSA-N -1 0 175.184 -0.653 20 0 ABADRM CC[C@@H](NC(=O)[C@@H](C)O)C(=O)[O-] 238297396 572540632 /nfs/dbraw/zinc/54/06/32/572540632.db2.gz RJFDZTDSOJZQAE-RFZPGFLSSA-N -1 0 175.184 -0.653 20 0 ABADRM O=C([O-])CCNC(=O)c1cnc[nH]1 84377299 572540807 /nfs/dbraw/zinc/54/08/07/572540807.db2.gz FKCAVURCAVDFQC-UHFFFAOYSA-N -1 0 183.167 -0.386 20 0 ABADRM C[C@@H](CNC(=O)c1cnc[nH]1)C(=O)[O-] 84377374 572540828 /nfs/dbraw/zinc/54/08/28/572540828.db2.gz OTORIIMDWKEIKZ-YFKPBYRVSA-N -1 0 197.194 -0.140 20 0 ABADRM CN(CCC(=O)[O-])C(=O)c1c[nH]cn1 84377351 572541107 /nfs/dbraw/zinc/54/11/07/572541107.db2.gz QLFKSUPYQCOGRJ-UHFFFAOYSA-N -1 0 197.194 -0.044 20 0 ABADRM C[C@H](CNC(=O)c1cnc[nH]1)C(=O)[O-] 84377375 572541284 /nfs/dbraw/zinc/54/12/84/572541284.db2.gz OTORIIMDWKEIKZ-RXMQYKEDSA-N -1 0 197.194 -0.140 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)C(=O)c1c[nH]cn1 84377372 572543220 /nfs/dbraw/zinc/54/32/20/572543220.db2.gz IYJFBKBXRFZELV-YFKPBYRVSA-N -1 0 197.194 -0.045 20 0 ABADRM C[C@H](C(=O)[O-])N(C)C(=O)c1c[nH]cn1 84377373 572543734 /nfs/dbraw/zinc/54/37/34/572543734.db2.gz IYJFBKBXRFZELV-RXMQYKEDSA-N -1 0 197.194 -0.045 20 0 ABADRM CN(CC(=O)[O-])C(=O)c1c[nH]cn1 84377309 572543835 /nfs/dbraw/zinc/54/38/35/572543835.db2.gz OGKCGZSDVCDOKN-UHFFFAOYSA-N -1 0 183.167 -0.434 20 0 ABADRM CCN(CC(=O)[O-])C(=O)c1c[nH]cn1 84377352 572544085 /nfs/dbraw/zinc/54/40/85/572544085.db2.gz VMRKBHCXLZLZAM-UHFFFAOYSA-N -1 0 197.194 -0.044 20 0 ABADRM O=CN[C@H](CC(=O)[O-])C1CC1 69603501 572547144 /nfs/dbraw/zinc/54/71/44/572547144.db2.gz SMXHKRSAHILCAS-ZCFIWIBFSA-N -1 0 157.169 -0.014 20 0 ABADRM CC[C@H](O)CC(=O)OCC(=O)[O-] 238306105 572548046 /nfs/dbraw/zinc/54/80/46/572548046.db2.gz PXBSCDJJCMKZMW-YFKPBYRVSA-N -1 0 176.168 -0.225 20 0 ABADRM O=CN[C@@H](CC(=O)[O-])C1CC1 69603502 572549309 /nfs/dbraw/zinc/54/93/09/572549309.db2.gz SMXHKRSAHILCAS-LURJTMIESA-N -1 0 157.169 -0.014 20 0 ABADRM C[C@H](O)C(=O)[N-]OCC(F)(F)F 308068845 572574330 /nfs/dbraw/zinc/57/43/30/572574330.db2.gz AGNQSQIGIGOEDH-VKHMYHEASA-N -1 0 187.117 -0.023 20 0 ABADRM CC[N@H+](CCC(=O)[O-])CC(=O)[O-] 71738218 572578069 /nfs/dbraw/zinc/57/80/69/572578069.db2.gz JPBNNMOJVDPABV-UHFFFAOYSA-N -1 0 175.184 -0.132 20 0 ABADRM CN(CC(=O)[O-])Cc1cn(C)cn1 74299557 572581563 /nfs/dbraw/zinc/58/15/63/572581563.db2.gz VSNNWTZAYGHZMH-UHFFFAOYSA-N -1 0 183.211 -0.064 20 0 ABADRM CCCN(C)S(=O)(=O)[N-]C(C)=O 308067916 572587633 /nfs/dbraw/zinc/58/76/33/572587633.db2.gz ZRYJADLJADNAJC-UHFFFAOYSA-N -1 0 194.256 -0.291 20 0 ABADRM CNC(=O)C(=O)[N-]OCC1CC1 308068493 572589546 /nfs/dbraw/zinc/58/95/46/572589546.db2.gz ACCWIPRBGJUDNT-UHFFFAOYSA-N -1 0 172.184 -0.810 20 0 ABADRM COC[C@@H](C(=O)[O-])N(C)C(C)=O 114809585 572589817 /nfs/dbraw/zinc/58/98/17/572589817.db2.gz LMDAZEAGCNIGDK-LURJTMIESA-N -1 0 175.184 -0.436 20 0 ABADRM COC(=O)[C@H]1CCCN1CC(=O)[O-] 114870812 572593209 /nfs/dbraw/zinc/59/32/09/572593209.db2.gz FJGJTKNWVMPFOR-ZCFIWIBFSA-N -1 0 187.195 -0.292 20 0 ABADRM O=C([O-])CNC(=O)[C@H]1CCSC1 69980066 572620043 /nfs/dbraw/zinc/62/00/43/572620043.db2.gz HDZDFAUXZUROBE-YFKPBYRVSA-N -1 0 189.236 -0.060 20 0 ABADRM O=C([O-])CNC(=O)[C@@H]1CCSC1 69980062 572621749 /nfs/dbraw/zinc/62/17/49/572621749.db2.gz HDZDFAUXZUROBE-RXMQYKEDSA-N -1 0 189.236 -0.060 20 0 ABADRM C[C@@H](CCNc1nnnn1C)C(=O)[O-] 87633498 572627448 /nfs/dbraw/zinc/62/74/48/572627448.db2.gz XUADFIJRTZVEDN-YFKPBYRVSA-N -1 0 199.214 -0.267 20 0 ABADRM C[C@H](CCNc1nnnn1C)C(=O)[O-] 87633501 572627485 /nfs/dbraw/zinc/62/74/85/572627485.db2.gz XUADFIJRTZVEDN-RXMQYKEDSA-N -1 0 199.214 -0.267 20 0 ABADRM C[C@H](CCNS(C)(=O)=O)C(=O)[O-] 87633292 572626436 /nfs/dbraw/zinc/62/64/36/572626436.db2.gz XYQODHNRXYPSQN-RXMQYKEDSA-N -1 0 195.240 -0.354 20 0 ABADRM C[C@@H](CCNS(C)(=O)=O)C(=O)[O-] 87633291 572626478 /nfs/dbraw/zinc/62/64/78/572626478.db2.gz XYQODHNRXYPSQN-YFKPBYRVSA-N -1 0 195.240 -0.354 20 0 ABADRM Cn1cnc(-c2nc(N)[n-]c(=O)n2)c1 236105650 572633116 /nfs/dbraw/zinc/63/31/16/572633116.db2.gz FDGHVOHOEFMQAT-UHFFFAOYSA-N -1 0 192.182 -0.852 20 0 ABADRM O=C([N-]OCCO)[C@@H]1CCCO1 308085068 572646267 /nfs/dbraw/zinc/64/62/67/572646267.db2.gz NBUMYDXJSPDRTI-LURJTMIESA-N -1 0 175.184 -0.795 20 0 ABADRM O=C([N-]OCCO)[C@H]1CCCO1 308085069 572649003 /nfs/dbraw/zinc/64/90/03/572649003.db2.gz NBUMYDXJSPDRTI-ZCFIWIBFSA-N -1 0 175.184 -0.795 20 0 ABADRM CN(CC(=O)[O-])Cc1cc[nH]n1 74332161 572654356 /nfs/dbraw/zinc/65/43/56/572654356.db2.gz GFPRVLAGRXIIMR-UHFFFAOYSA-N -1 0 169.184 -0.074 20 0 ABADRM CCOC(=O)CC(=O)[N-]OC 307855796 572656820 /nfs/dbraw/zinc/65/68/20/572656820.db2.gz CHKIXWMBHZEHHT-UHFFFAOYSA-N -1 0 161.157 -0.383 20 0 ABADRM O=C([O-])COC(=O)[C@@H]1CCCO1 308087293 572660404 /nfs/dbraw/zinc/66/04/04/572660404.db2.gz POKMTXQNGQHYQT-YFKPBYRVSA-N -1 0 174.152 -0.207 20 0 ABADRM CCONC(=O)[C@H]1CC(=O)N(C)C1 70270415 572672897 /nfs/dbraw/zinc/67/28/97/572672897.db2.gz GXVRQJXZJMFQMM-LURJTMIESA-N -1 0 186.211 -0.468 20 0 ABADRM CCNC(=O)C[N-]C(=O)C(F)(F)F 70233405 572668574 /nfs/dbraw/zinc/66/85/74/572668574.db2.gz XAEOZJBPECCWEO-UHFFFAOYSA-N -1 0 198.144 -0.199 20 0 ABADRM CCONC(=O)[C@@H]1CC(=O)N(C)C1 70270414 572671870 /nfs/dbraw/zinc/67/18/70/572671870.db2.gz GXVRQJXZJMFQMM-ZCFIWIBFSA-N -1 0 186.211 -0.468 20 0 ABADRM CO[N-]C(=O)CN1CSCC1=O 70268081 572672070 /nfs/dbraw/zinc/67/20/70/572672070.db2.gz CHAJWBFWRLXROK-UHFFFAOYSA-N -1 0 190.224 -0.803 20 0 ABADRM CO[N-]C(=O)[C@@H]1CCCO1 70268198 572672079 /nfs/dbraw/zinc/67/20/79/572672079.db2.gz RSEHKDYDTMOYMQ-YFKPBYRVSA-N -1 0 145.158 -0.157 20 0 ABADRM CO[N-]C(=O)C1=NN(C)C(=O)CC1 70267335 572672442 /nfs/dbraw/zinc/67/24/42/572672442.db2.gz PBFJRZOXAFSIRQ-UHFFFAOYSA-N -1 0 185.183 -0.728 20 0 ABADRM CCO[N-]C(=O)c1ccc(=O)n(C)n1 70268050 572672546 /nfs/dbraw/zinc/67/25/46/572672546.db2.gz DQHVBPIIKVDISR-UHFFFAOYSA-N -1 0 197.194 -0.538 20 0 ABADRM CCO[N-]C(=O)c1ccc(=O)[nH]n1 70268118 572673426 /nfs/dbraw/zinc/67/34/26/572673426.db2.gz NOGQHLCDHWEURR-UHFFFAOYSA-N -1 0 183.167 -0.137 20 0 ABADRM CO[N-]C(=O)[C@H]1CCCO1 70268199 572673559 /nfs/dbraw/zinc/67/35/59/572673559.db2.gz RSEHKDYDTMOYMQ-RXMQYKEDSA-N -1 0 145.158 -0.157 20 0 ABADRM CO[N-]C(=O)[C@@H]1COCCO1 70268383 572673933 /nfs/dbraw/zinc/67/39/33/572673933.db2.gz QXPSWWKAAKAJAW-YFKPBYRVSA-N -1 0 161.157 -0.921 20 0 ABADRM CO[N-]C(=O)[C@H]1COCCO1 70268384 572674059 /nfs/dbraw/zinc/67/40/59/572674059.db2.gz QXPSWWKAAKAJAW-RXMQYKEDSA-N -1 0 161.157 -0.921 20 0 ABADRM Cn1nnc(CNC(C)(C)C(=O)[O-])n1 236150797 572674107 /nfs/dbraw/zinc/67/41/07/572674107.db2.gz RUTRKUJUBFSXHB-UHFFFAOYSA-N -1 0 199.214 -0.837 20 0 ABADRM CCO[N-]C(=O)CS(C)(=O)=O 70269192 572674578 /nfs/dbraw/zinc/67/45/78/572674578.db2.gz YYFMZWQBRIZEEF-UHFFFAOYSA-N -1 0 181.213 -0.901 20 0 ABADRM C[C@@H](CC(=O)[O-])C(=O)NCCCO 238399254 572675622 /nfs/dbraw/zinc/67/56/22/572675622.db2.gz TVTGSODDRYIUSL-LURJTMIESA-N -1 0 189.211 -0.404 20 0 ABADRM O=C([O-])CC(=O)NOCC(F)F 308094379 572679634 /nfs/dbraw/zinc/67/96/34/572679634.db2.gz WVQXQRUWMOPZTQ-UHFFFAOYSA-N -1 0 183.110 -0.226 20 0 ABADRM CC(C)[C@@H](NC(=O)CO)C(=O)[O-] 116414974 572686378 /nfs/dbraw/zinc/68/63/78/572686378.db2.gz RHJQAFMZWSYEGH-ZCFIWIBFSA-N -1 0 175.184 -0.796 20 0 ABADRM CC(C)[C@H](NC(=O)CO)C(=O)[O-] 116415126 572687096 /nfs/dbraw/zinc/68/70/96/572687096.db2.gz RHJQAFMZWSYEGH-LURJTMIESA-N -1 0 175.184 -0.796 20 0 ABADRM O=C([O-])CC(=O)NCc1ccncn1 236420603 572689350 /nfs/dbraw/zinc/68/93/50/572689350.db2.gz GSNNTHLLTZBVTD-UHFFFAOYSA-N -1 0 195.178 -0.433 20 0 ABADRM CCC(=O)NC[C@](C)(O)C(=O)[O-] 85231545 572700238 /nfs/dbraw/zinc/70/02/38/572700238.db2.gz QCZNGZVUFMGRIC-ZETCQYMHSA-N -1 0 175.184 -0.652 20 0 ABADRM CCC(=O)NC[C@@](C)(O)C(=O)[O-] 85231546 572701339 /nfs/dbraw/zinc/70/13/39/572701339.db2.gz QCZNGZVUFMGRIC-SSDOTTSWSA-N -1 0 175.184 -0.652 20 0 ABADRM Cn1ccnc1CN1CC(C(=O)[O-])C1 70569762 572703449 /nfs/dbraw/zinc/70/34/49/572703449.db2.gz SZRXQEOJXMTVPG-UHFFFAOYSA-N -1 0 195.222 -0.064 20 0 ABADRM C[C@@H](CO)Nc1cnc(C(=O)[O-])cn1 70582485 572703733 /nfs/dbraw/zinc/70/37/33/572703733.db2.gz MEKFNPIGHLHLGO-YFKPBYRVSA-N -1 0 197.194 -0.033 20 0 ABADRM O=C([O-])C1CN(C(=O)[C@@H]2CCOC2)C1 70569370 572704533 /nfs/dbraw/zinc/70/45/33/572704533.db2.gz XDJACOPCZRQURO-ZCFIWIBFSA-N -1 0 199.206 -0.434 20 0 ABADRM C[C@](O)(CNC(=O)C1CC1)C(=O)[O-] 85231462 572704669 /nfs/dbraw/zinc/70/46/69/572704669.db2.gz SZJDXJSMZKHWOH-QMMMGPOBSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C([O-])C1CN(C(=O)c2cn[nH]c2)C1 70569350 572705641 /nfs/dbraw/zinc/70/56/41/572705641.db2.gz LLTSJNBBRIAANQ-UHFFFAOYSA-N -1 0 195.178 -0.434 20 0 ABADRM C[C@H](CO)Nc1cnc(C(=O)[O-])cn1 70582486 572705660 /nfs/dbraw/zinc/70/56/60/572705660.db2.gz MEKFNPIGHLHLGO-RXMQYKEDSA-N -1 0 197.194 -0.033 20 0 ABADRM C[C@@](O)(CNC(=O)C1CC1)C(=O)[O-] 85231461 572705728 /nfs/dbraw/zinc/70/57/28/572705728.db2.gz SZJDXJSMZKHWOH-MRVPVSSYSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C([O-])C1CN(C(=O)c2cc[nH]n2)C1 70569265 572705740 /nfs/dbraw/zinc/70/57/40/572705740.db2.gz HEYUAIPVHLQGOP-UHFFFAOYSA-N -1 0 195.178 -0.434 20 0 ABADRM O=C([O-])C1CN(C(=O)[C@H]2CCOC2)C1 70569371 572706377 /nfs/dbraw/zinc/70/63/77/572706377.db2.gz XDJACOPCZRQURO-LURJTMIESA-N -1 0 199.206 -0.434 20 0 ABADRM CN(C)C(=O)NC[C@@](C)(O)C(=O)[O-] 85231938 572706720 /nfs/dbraw/zinc/70/67/20/572706720.db2.gz VLKUHEDCWSIABG-SSDOTTSWSA-N -1 0 190.199 -0.907 20 0 ABADRM CCNC(=O)NC[C@](C)(O)C(=O)[O-] 85231659 572706753 /nfs/dbraw/zinc/70/67/53/572706753.db2.gz BBATZSYFBQIPMV-ZETCQYMHSA-N -1 0 190.199 -0.859 20 0 ABADRM COC(=O)NC[C@](C)(O)C(=O)[O-] 85231654 572707046 /nfs/dbraw/zinc/70/70/46/572707046.db2.gz HHHMLHSMTQNTKU-LURJTMIESA-N -1 0 177.156 -0.822 20 0 ABADRM Cc1nc(C(=O)N[C@@H](C)C(=O)[O-])no1 70601442 572707231 /nfs/dbraw/zinc/70/72/31/572707231.db2.gz LUKRPXVOMPTHNY-VKHMYHEASA-N -1 0 199.166 -0.419 20 0 ABADRM CCNC(=O)NC[C@@](C)(O)C(=O)[O-] 85231660 572707439 /nfs/dbraw/zinc/70/74/39/572707439.db2.gz BBATZSYFBQIPMV-SSDOTTSWSA-N -1 0 190.199 -0.859 20 0 ABADRM Cc1nc(C(=O)N[C@H](C)C(=O)[O-])no1 70601443 572708736 /nfs/dbraw/zinc/70/87/36/572708736.db2.gz LUKRPXVOMPTHNY-GSVOUGTGSA-N -1 0 199.166 -0.419 20 0 ABADRM Cc1nc(C(=O)NCCC(=O)[O-])no1 70601440 572708930 /nfs/dbraw/zinc/70/89/30/572708930.db2.gz XJOVXQCFAPPFHI-UHFFFAOYSA-N -1 0 199.166 -0.417 20 0 ABADRM Cc1nc(C(=O)NCC(=O)[O-])no1 70601439 572709031 /nfs/dbraw/zinc/70/90/31/572709031.db2.gz GBEVYDKVXMYZAX-UHFFFAOYSA-N -1 0 185.139 -0.808 20 0 ABADRM COCCN(CCF)CC(=O)[O-] 87776305 572710265 /nfs/dbraw/zinc/71/02/65/572710265.db2.gz XDRJDBZNTRNPOB-UHFFFAOYSA-N -1 0 179.191 -0.011 20 0 ABADRM O=C([O-])CNc1nccn2cnnc12 70616392 572713025 /nfs/dbraw/zinc/71/30/25/572713025.db2.gz PWZOSBSZJCOKDM-UHFFFAOYSA-N -1 0 193.166 -0.379 20 0 ABADRM C[C@@H](O)CNc1cnc(C(=O)[O-])cn1 235227490 572716491 /nfs/dbraw/zinc/71/64/91/572716491.db2.gz XFEKLQIIFYMRHZ-RXMQYKEDSA-N -1 0 197.194 -0.033 20 0 ABADRM CN1CC[C@@H](N(C)CC(=O)[O-])C1=O 70652219 572720532 /nfs/dbraw/zinc/72/05/32/572720532.db2.gz HJJGGANPSOTWCS-ZCFIWIBFSA-N -1 0 186.211 -0.767 20 0 ABADRM O=CN[C@H](CC(F)F)C(=O)[O-] 70651414 572721812 /nfs/dbraw/zinc/72/18/12/572721812.db2.gz CZUYYEWWQUEELN-GSVOUGTGSA-N -1 0 167.111 -0.159 20 0 ABADRM O=CN[C@@H](CC(F)F)C(=O)[O-] 70651413 572721982 /nfs/dbraw/zinc/72/19/82/572721982.db2.gz CZUYYEWWQUEELN-VKHMYHEASA-N -1 0 167.111 -0.159 20 0 ABADRM C[C@@H]1C[C@H]1C(=O)N[C@H](CO)C(=O)[O-] 87800668 572723199 /nfs/dbraw/zinc/72/31/99/572723199.db2.gz ZJBINHWQWYSCCN-HSUXUTPPSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@H]1C[C@@H]1C(=O)N[C@H](CO)C(=O)[O-] 87800666 572723628 /nfs/dbraw/zinc/72/36/28/572723628.db2.gz ZJBINHWQWYSCCN-HCWXCVPCSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@@H]1C[C@@H]1C(=O)N[C@H](CO)C(=O)[O-] 87800664 572724242 /nfs/dbraw/zinc/72/42/42/572724242.db2.gz ZJBINHWQWYSCCN-NGJCXOISSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@H](CC(=O)[O-])C(=O)NCCCO 238457664 572724852 /nfs/dbraw/zinc/72/48/52/572724852.db2.gz TVTGSODDRYIUSL-ZCFIWIBFSA-N -1 0 189.211 -0.404 20 0 ABADRM C[C@@](O)(Cn1ccnc1)C(=O)[O-] 70713728 572729267 /nfs/dbraw/zinc/72/92/67/572729267.db2.gz XZUDNGROHZKQCS-SSDOTTSWSA-N -1 0 170.168 -0.281 20 0 ABADRM C[C@](O)(Cn1ccnc1)C(=O)[O-] 70713729 572729885 /nfs/dbraw/zinc/72/98/85/572729885.db2.gz XZUDNGROHZKQCS-ZETCQYMHSA-N -1 0 170.168 -0.281 20 0 ABADRM C[C@H](O)C(=O)NCCCC(=O)[O-] 238482790 572740178 /nfs/dbraw/zinc/74/01/78/572740178.db2.gz AXLQJXKWJJPZAL-YFKPBYRVSA-N -1 0 175.184 -0.652 20 0 ABADRM CN(C)C(=O)c1cn(CC(=O)[O-])nn1 85445060 572746227 /nfs/dbraw/zinc/74/62/27/572746227.db2.gz GYVREGHQUXPYLN-UHFFFAOYSA-N -1 0 198.182 -0.936 20 0 ABADRM CCNC(=O)c1cn(CC(=O)[O-])nn1 85445049 572748706 /nfs/dbraw/zinc/74/87/06/572748706.db2.gz IPDIYVSITQMRIZ-UHFFFAOYSA-N -1 0 198.182 -0.888 20 0 ABADRM CC(C)(CCO)NC(=O)C(=O)[O-] 308115747 572758867 /nfs/dbraw/zinc/75/88/67/572758867.db2.gz MMJZXXCRRJJNJD-UHFFFAOYSA-N -1 0 175.184 -0.652 20 0 ABADRM O=C([O-])c1ncn(CCCO)n1 308123775 572768991 /nfs/dbraw/zinc/76/89/91/572768991.db2.gz SVNSSGIPOVSIQK-UHFFFAOYSA-N -1 0 171.156 -0.641 20 0 ABADRM CSCCO[N-]C(=O)[C@H](C)O 307919577 572769735 /nfs/dbraw/zinc/76/97/35/572769735.db2.gz HAIFATGCUNRRKS-YFKPBYRVSA-N -1 0 179.241 -0.222 20 0 ABADRM O=C([O-])C[C@H]1CN(CCO)CCO1 85617858 572773391 /nfs/dbraw/zinc/77/33/91/572773391.db2.gz HCBHJFCFCLXHKS-ZETCQYMHSA-N -1 0 189.211 -0.846 20 0 ABADRM O=C([O-])C[C@@H]1CN(CCO)CCO1 85617854 572775942 /nfs/dbraw/zinc/77/59/42/572775942.db2.gz HCBHJFCFCLXHKS-SSDOTTSWSA-N -1 0 189.211 -0.846 20 0 ABADRM O=C(NCCCCO)c1cn[nH]n1 236494413 572785510 /nfs/dbraw/zinc/78/55/10/572785510.db2.gz DTADHBILHGIJPL-UHFFFAOYSA-N -1 0 184.199 -0.693 20 0 ABADRM O=C([O-])c1cccc(=O)n1CCCO 236489562 572785643 /nfs/dbraw/zinc/78/56/43/572785643.db2.gz PEVNKYWXUWBQLJ-UHFFFAOYSA-N -1 0 197.190 -0.071 20 0 ABADRM O=C(CO)[N-]OC/C=C\Cl 307770623 572790196 /nfs/dbraw/zinc/79/01/96/572790196.db2.gz CBFGRRDULHXLFY-UPHRSURJSA-N -1 0 165.576 -0.221 20 0 ABADRM O=C([O-])c1cc(C[NH2+]CCO)on1 236502942 572791456 /nfs/dbraw/zinc/79/14/56/572791456.db2.gz DBYCIRQFXLWJEH-UHFFFAOYSA-N -1 0 186.167 -0.545 20 0 ABADRM O=C([O-])CCC(=O)NCCF 307938330 572801202 /nfs/dbraw/zinc/80/12/02/572801202.db2.gz ZSFPVHWYWYOYHY-UHFFFAOYSA-N -1 0 163.148 -0.063 20 0 ABADRM O=C(NCC[C@H](O)C(=O)[O-])C(F)F 236520077 572805678 /nfs/dbraw/zinc/80/56/78/572805678.db2.gz IUZQSEKDRUMOIH-VKHMYHEASA-N -1 0 197.137 -0.797 20 0 ABADRM O=C(NCC[C@H](O)C(=O)[O-])C1CC1 236520116 572805805 /nfs/dbraw/zinc/80/58/05/572805805.db2.gz AEDMOOFPXXGSOM-LURJTMIESA-N -1 0 187.195 -0.652 20 0 ABADRM CC[C@](C)(CO)NC(=O)C(=O)[O-] 307943411 572809486 /nfs/dbraw/zinc/80/94/86/572809486.db2.gz FNGCZCAIUYEMAN-SSDOTTSWSA-N -1 0 175.184 -0.652 20 0 ABADRM CC[C@@](C)(CO)NC(=O)C(=O)[O-] 307943412 572810916 /nfs/dbraw/zinc/81/09/16/572810916.db2.gz FNGCZCAIUYEMAN-ZETCQYMHSA-N -1 0 175.184 -0.652 20 0 ABADRM C[C@@H](O)C(=O)[N-]OCC(C)(C)O 307944880 572811978 /nfs/dbraw/zinc/81/19/78/572811978.db2.gz HMNDOWGPPICUCU-RXMQYKEDSA-N -1 0 177.200 -0.814 20 0 ABADRM C[C@H](O)C(=O)[N-]OCC(C)(C)O 307944881 572813944 /nfs/dbraw/zinc/81/39/44/572813944.db2.gz HMNDOWGPPICUCU-YFKPBYRVSA-N -1 0 177.200 -0.814 20 0 ABADRM CC1(C(=O)N[C@@H](CO)C(=O)[O-])CC1 308144323 572822738 /nfs/dbraw/zinc/82/27/38/572822738.db2.gz MZUXJEIIPMPVTO-YFKPBYRVSA-N -1 0 187.195 -0.652 20 0 ABADRM CC1(C(=O)N[C@H](CO)C(=O)[O-])CC1 308144322 572824195 /nfs/dbraw/zinc/82/41/95/572824195.db2.gz MZUXJEIIPMPVTO-RXMQYKEDSA-N -1 0 187.195 -0.652 20 0 ABADRM CCNS(=O)(=O)C[C@@H](C)C(=O)[O-] 71495066 572832592 /nfs/dbraw/zinc/83/25/92/572832592.db2.gz ALDAYSJRPGUCCT-RXMQYKEDSA-N -1 0 195.240 -0.354 20 0 ABADRM CN(CC(=O)[O-])C(=O)Cc1cc[nH]n1 85939115 572840987 /nfs/dbraw/zinc/84/09/87/572840987.db2.gz KVZZSHFPORWVLS-UHFFFAOYSA-N -1 0 197.194 -0.505 20 0 ABADRM O=C([O-])CNC(=O)Cc1cc[nH]n1 85939094 572841336 /nfs/dbraw/zinc/84/13/36/572841336.db2.gz PAPWKEHLSILUHJ-UHFFFAOYSA-N -1 0 183.167 -0.847 20 0 ABADRM O=C([O-])CCNC(=O)Cc1cc[nH]n1 85939097 572842942 /nfs/dbraw/zinc/84/29/42/572842942.db2.gz WZKJDHJZQZDQBR-UHFFFAOYSA-N -1 0 197.194 -0.457 20 0 ABADRM C[C@H](NC(=O)Cc1cc[nH]n1)C(=O)[O-] 85939105 572842968 /nfs/dbraw/zinc/84/29/68/572842968.db2.gz MBIBZFDCAGOJEO-YFKPBYRVSA-N -1 0 197.194 -0.459 20 0 ABADRM C[C@@H](NC(=O)Cc1cc[nH]n1)C(=O)[O-] 85939107 572843417 /nfs/dbraw/zinc/84/34/17/572843417.db2.gz MBIBZFDCAGOJEO-RXMQYKEDSA-N -1 0 197.194 -0.459 20 0 ABADRM CC(C)[C@H](O)C(=O)[N-]OCCO 307959263 572847982 /nfs/dbraw/zinc/84/79/82/572847982.db2.gz IYKGUVXBKUMYDB-LURJTMIESA-N -1 0 177.200 -0.957 20 0 ABADRM CC[C@@H](CNC(=O)C(=O)[O-])OC 308153708 572848401 /nfs/dbraw/zinc/84/84/01/572848401.db2.gz NSYWGZWAJPGLIE-YFKPBYRVSA-N -1 0 175.184 -0.388 20 0 ABADRM CC(=O)CCC(=O)NOCCO 307959779 572850964 /nfs/dbraw/zinc/85/09/64/572850964.db2.gz JPIHGVYANKNZGR-UHFFFAOYSA-N -1 0 175.184 -0.604 20 0 ABADRM CCO[N-]C(=O)C(C)(C)C(N)=O 308145595 572852102 /nfs/dbraw/zinc/85/21/02/572852102.db2.gz JVUNZXMLGNVUDI-UHFFFAOYSA-N -1 0 174.200 -0.434 20 0 ABADRM CCC(=O)N[C@H](C)C(=O)[N-]OC 307961273 572852736 /nfs/dbraw/zinc/85/27/36/572852736.db2.gz XCRLAJLLUUADJI-RXMQYKEDSA-N -1 0 174.200 -0.421 20 0 ABADRM CCC(=O)N[C@@H](C)C(=O)[N-]OC 307961274 572853447 /nfs/dbraw/zinc/85/34/47/572853447.db2.gz XCRLAJLLUUADJI-YFKPBYRVSA-N -1 0 174.200 -0.421 20 0 ABADRM CCO[N-]C(=O)CSCC(N)=O 308146224 572854661 /nfs/dbraw/zinc/85/46/61/572854661.db2.gz KKCUQGBYUFBTSE-UHFFFAOYSA-N -1 0 192.240 -0.727 20 0 ABADRM CCO[N-]C(=O)C1(C(N)=O)CC1 308147985 572860563 /nfs/dbraw/zinc/86/05/63/572860563.db2.gz LHLWDSBGSXUFBU-UHFFFAOYSA-N -1 0 172.184 -0.680 20 0 ABADRM C[C@@H](NC(=O)CCCCO)C(=O)[O-] 86087135 572861997 /nfs/dbraw/zinc/86/19/97/572861997.db2.gz IZLJPIUIVBGLOR-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM O=C([O-])CCNC(=O)CCCCO 86086920 572862579 /nfs/dbraw/zinc/86/25/79/572862579.db2.gz YIDWFBGUJDYAJL-UHFFFAOYSA-N -1 0 189.211 -0.260 20 0 ABADRM C[C@H](NC(=O)CCCCO)C(=O)[O-] 86087134 572863101 /nfs/dbraw/zinc/86/31/01/572863101.db2.gz IZLJPIUIVBGLOR-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM CC(C)C[C@@H](O)CNC(=O)C(=O)[O-] 308156332 572869722 /nfs/dbraw/zinc/86/97/22/572869722.db2.gz RPAQSLFBVZHJDX-ZCFIWIBFSA-N -1 0 189.211 -0.406 20 0 ABADRM CC(C)[C@@H](F)C(=O)[N-]OCC(N)=O 308156782 572872081 /nfs/dbraw/zinc/87/20/81/572872081.db2.gz RWWZJSSYLXRWKF-ZCFIWIBFSA-N -1 0 192.190 -0.486 20 0 ABADRM CCO[N-]C(=O)[C@@](C)(O)COC 308161557 572875518 /nfs/dbraw/zinc/87/55/18/572875518.db2.gz RSHFHIPQJZDVHW-ZETCQYMHSA-N -1 0 177.200 -0.549 20 0 ABADRM CCO[N-]C(=O)[C@](C)(O)COC 308161556 572875811 /nfs/dbraw/zinc/87/58/11/572875811.db2.gz RSHFHIPQJZDVHW-SSDOTTSWSA-N -1 0 177.200 -0.549 20 0 ABADRM CO[C@H](C)CC(=O)NCC(=O)[O-] 308160271 572880668 /nfs/dbraw/zinc/88/06/68/572880668.db2.gz QYUABTPQHNJAQD-RXMQYKEDSA-N -1 0 175.184 -0.388 20 0 ABADRM CO[C@@H](C)CC(=O)NCC(=O)[O-] 308160275 572881359 /nfs/dbraw/zinc/88/13/59/572881359.db2.gz QYUABTPQHNJAQD-YFKPBYRVSA-N -1 0 175.184 -0.388 20 0 ABADRM CCO[C@@H](C)C(=O)[N-]OCCO 307971689 572881607 /nfs/dbraw/zinc/88/16/07/572881607.db2.gz HPMIIIPOMXGZLI-LURJTMIESA-N -1 0 177.200 -0.549 20 0 ABADRM CCOCCO[N-]C(=O)COC 308160220 572882254 /nfs/dbraw/zinc/88/22/54/572882254.db2.gz QXRORYPWAUEEMC-UHFFFAOYSA-N -1 0 177.200 -0.283 20 0 ABADRM CNC(=O)C(=O)[N-]OCC(C)C 307968622 572884357 /nfs/dbraw/zinc/88/43/57/572884357.db2.gz FFYIFBWEBICWBQ-UHFFFAOYSA-N -1 0 174.200 -0.564 20 0 ABADRM COCCO[N-]C(=O)C(C)(C)O 307978307 572891433 /nfs/dbraw/zinc/89/14/33/572891433.db2.gz MZESOVKFGDEXGX-UHFFFAOYSA-N -1 0 177.200 -0.549 20 0 ABADRM CC(=O)NCC(=O)[N-]OCC(F)F 308171501 572892291 /nfs/dbraw/zinc/89/22/91/572892291.db2.gz ZSONYSMVOBFYNA-UHFFFAOYSA-N -1 0 196.153 -0.565 20 0 ABADRM CC(=O)NCC(=O)[N-]OC(C)(C)C 308176587 572897957 /nfs/dbraw/zinc/89/79/57/572897957.db2.gz ARYUGPGGFIIDFH-UHFFFAOYSA-N -1 0 188.227 -0.031 20 0 ABADRM CCN(CC(C)(C)O)C(=O)C(=O)[O-] 86275615 572905586 /nfs/dbraw/zinc/90/55/86/572905586.db2.gz SASMYGKSPSTMJF-UHFFFAOYSA-N -1 0 189.211 -0.310 20 0 ABADRM CCC(=O)N[C@@H](COC)C(=O)[O-] 88000062 572914378 /nfs/dbraw/zinc/91/43/78/572914378.db2.gz WDGYKMPLCRKDAC-YFKPBYRVSA-N -1 0 175.184 -0.388 20 0 ABADRM C/C=C/C(=O)N[C@@H](COC)C(=O)[O-] 88000052 572915158 /nfs/dbraw/zinc/91/51/58/572915158.db2.gz PZBNCIUUFGBCOG-YUDCMIJISA-N -1 0 187.195 -0.222 20 0 ABADRM CCC(=O)N[C@H](COC)C(=O)[O-] 88000063 572914627 /nfs/dbraw/zinc/91/46/27/572914627.db2.gz WDGYKMPLCRKDAC-RXMQYKEDSA-N -1 0 175.184 -0.388 20 0 ABADRM COC[C@@H](NC(=O)C1CC1)C(=O)[O-] 88000031 572915029 /nfs/dbraw/zinc/91/50/29/572915029.db2.gz RXFMPYYTJFGNBL-ZCFIWIBFSA-N -1 0 187.195 -0.388 20 0 ABADRM CCO[N-]C(=O)Cc1nnc(C)o1 308199277 572927237 /nfs/dbraw/zinc/92/72/37/572927237.db2.gz WJUOUKJMQNYXGE-UHFFFAOYSA-N -1 0 185.183 -0.012 20 0 ABADRM C=CC(=O)NCCOCC(=O)[O-] 86433534 572936014 /nfs/dbraw/zinc/93/60/14/572936014.db2.gz YLAFXKPXPIATTM-UHFFFAOYSA-N -1 0 173.168 -0.610 20 0 ABADRM COC(=O)NCCOCC(=O)[O-] 86433573 572936590 /nfs/dbraw/zinc/93/65/90/572936590.db2.gz FUVJVSKKRKEPBM-UHFFFAOYSA-N -1 0 177.156 -0.556 20 0 ABADRM C/C=C/C(=O)NCCOCC(=O)[O-] 86433479 572938052 /nfs/dbraw/zinc/93/80/52/572938052.db2.gz XOVSUQYNIBUVPD-NSCUHMNNSA-N -1 0 187.195 -0.220 20 0 ABADRM C[C@H]1CN(C(=O)CC(=O)[O-])CCO1 50914004 572939894 /nfs/dbraw/zinc/93/98/94/572939894.db2.gz FAWMIXFEXKHYND-LURJTMIESA-N -1 0 187.195 -0.292 20 0 ABADRM C[N@H+](CCCC(=O)[O-])CC(=O)[O-] 308197058 572940318 /nfs/dbraw/zinc/94/03/18/572940318.db2.gz TZHRMVZEILUWAE-UHFFFAOYSA-N -1 0 175.184 -0.132 20 0 ABADRM CC(=O)OCC(=O)CCC(=O)[O-] 238139553 572940772 /nfs/dbraw/zinc/94/07/72/572940772.db2.gz CBCYSHXYLMHSHU-UHFFFAOYSA-N -1 0 174.152 -0.017 20 0 ABADRM CCCOC(=O)N[C@@H](CO)C(=O)[O-] 308198498 572942580 /nfs/dbraw/zinc/94/25/80/572942580.db2.gz STYYXHXQMICGLA-YFKPBYRVSA-N -1 0 191.183 -0.432 20 0 ABADRM O=C([O-])CNC(=O)NCc1ccon1 88054274 572946992 /nfs/dbraw/zinc/94/69/92/572946992.db2.gz WMEKHONISZBRMD-UHFFFAOYSA-N -1 0 199.166 -0.442 20 0 ABADRM O=C([O-])CCNC(=O)n1ccnc1 88121062 572968022 /nfs/dbraw/zinc/96/80/22/572968022.db2.gz YSJFKGYVGYZYRW-UHFFFAOYSA-N -1 0 183.167 -0.085 20 0 ABADRM Nc1ccc(C(=O)OCC(=O)[O-])nc1 88138127 572969407 /nfs/dbraw/zinc/96/94/07/572969407.db2.gz OYXRAOYCZZDXAZ-UHFFFAOYSA-N -1 0 196.162 -0.095 20 0 ABADRM CC[C@@H](SC[C@H](O)CO)C(=O)[O-] 86658885 572969676 /nfs/dbraw/zinc/96/96/76/572969676.db2.gz VYUPPDDJSNISMV-PHDIDXHHSA-N -1 0 194.252 -0.064 20 0 ABADRM CC[C@H](SC[C@@H](O)CO)C(=O)[O-] 86658886 572969766 /nfs/dbraw/zinc/96/97/66/572969766.db2.gz VYUPPDDJSNISMV-WDSKDSINSA-N -1 0 194.252 -0.064 20 0 ABADRM C[C@H](CSC[C@H](O)CO)C(=O)[O-] 86658987 572969853 /nfs/dbraw/zinc/96/98/53/572969853.db2.gz FPGDVSCWSBDDCJ-PHDIDXHHSA-N -1 0 194.252 -0.207 20 0 ABADRM C[C@@H](CSC[C@H](O)CO)C(=O)[O-] 86658986 572969953 /nfs/dbraw/zinc/96/99/53/572969953.db2.gz FPGDVSCWSBDDCJ-NTSWFWBYSA-N -1 0 194.252 -0.207 20 0 ABADRM C[C@@H](CC(=O)[O-])SC[C@H](O)CO 86658890 572969975 /nfs/dbraw/zinc/96/99/75/572969975.db2.gz IGKKFKFYAVVIPM-NTSWFWBYSA-N -1 0 194.252 -0.064 20 0 ABADRM CC[C@H](SC[C@H](O)CO)C(=O)[O-] 86658884 572970034 /nfs/dbraw/zinc/97/00/34/572970034.db2.gz VYUPPDDJSNISMV-RITPCOANSA-N -1 0 194.252 -0.064 20 0 ABADRM C[C@H](CC(=O)[O-])SC[C@@H](O)CO 86658893 572970332 /nfs/dbraw/zinc/97/03/32/572970332.db2.gz IGKKFKFYAVVIPM-RITPCOANSA-N -1 0 194.252 -0.064 20 0 ABADRM O=C([O-])Cc1cn(CCF)nn1 231078754 572985965 /nfs/dbraw/zinc/98/59/65/572985965.db2.gz PTKXGIHTALHUJO-UHFFFAOYSA-N -1 0 173.147 -0.125 20 0 ABADRM C[C@@]1(C(=O)[N-]OCCO)CCOC1 308217175 572992838 /nfs/dbraw/zinc/99/28/38/572992838.db2.gz AQIHYXPDIKYPQT-MRVPVSSYSA-N -1 0 189.211 -0.547 20 0 ABADRM C[C@]1(C(=O)[N-]OCCO)CCOC1 308217179 572993907 /nfs/dbraw/zinc/99/39/07/572993907.db2.gz AQIHYXPDIKYPQT-QMMMGPOBSA-N -1 0 189.211 -0.547 20 0 ABADRM COCC(C)(C)C(=O)[N-]OCCO 308216646 572994952 /nfs/dbraw/zinc/99/49/52/572994952.db2.gz AJTHBIVXLLLGGM-UHFFFAOYSA-N -1 0 191.227 -0.301 20 0 ABADRM Cn1cnn(CCCCC(=O)[O-])c1=O 128278561 572999822 /nfs/dbraw/zinc/99/98/22/572999822.db2.gz ITLFWUOUCDSRBW-UHFFFAOYSA-N -1 0 199.210 -0.163 20 0 ABADRM CNC(=O)[C@H](C)[N-]C(=O)C(F)(F)F 82367726 573003457 /nfs/dbraw/zinc/00/34/57/573003457.db2.gz MCMBQJQQAXBQSP-VKHMYHEASA-N -1 0 198.144 -0.201 20 0 ABADRM CN(C)C(=O)C[N-]C(=O)C(F)(F)F 82367657 573003696 /nfs/dbraw/zinc/00/36/96/573003696.db2.gz VPZMDKIMSQTLDP-UHFFFAOYSA-N -1 0 198.144 -0.247 20 0 ABADRM CNC(=O)[C@@H](C)[N-]C(=O)C(F)(F)F 82367727 573004181 /nfs/dbraw/zinc/00/41/81/573004181.db2.gz MCMBQJQQAXBQSP-GSVOUGTGSA-N -1 0 198.144 -0.201 20 0 ABADRM C[C@H]([N-]C(=O)C(F)(F)F)C(N)=O 82367668 573006623 /nfs/dbraw/zinc/00/66/23/573006623.db2.gz GBTQJYMCCOBOJP-REOHCLBHSA-N -1 0 184.117 -0.461 20 0 ABADRM O=C([O-])CNc1ccc2nnnn2n1 82375666 573013591 /nfs/dbraw/zinc/01/35/91/573013591.db2.gz WUTJQROBAJZJOY-UHFFFAOYSA-N -1 0 194.154 -0.984 20 0 ABADRM NC(=O)SCC(=O)[O-] 104570333 573017599 /nfs/dbraw/zinc/01/75/99/573017599.db2.gz YSKMUSXKBMZDMH-UHFFFAOYSA-N -1 0 135.144 -0.117 20 0 ABADRM CO[C@@H](C)CN(C)C(=O)CC(=O)[O-] 308227189 573021077 /nfs/dbraw/zinc/02/10/77/573021077.db2.gz RBWMMDUORZZGEN-LURJTMIESA-N -1 0 189.211 -0.046 20 0 ABADRM CO[C@H](C)CN(C)C(=O)CC(=O)[O-] 308227193 573023005 /nfs/dbraw/zinc/02/30/05/573023005.db2.gz RBWMMDUORZZGEN-ZCFIWIBFSA-N -1 0 189.211 -0.046 20 0 ABADRM CC(C)(F)C(=O)N[C@@H](CO)C(=O)[O-] 308235754 573032259 /nfs/dbraw/zinc/03/22/59/573032259.db2.gz VVLFSAPRMMBEEA-BYPYZUCNSA-N -1 0 193.174 -0.704 20 0 ABADRM CC(C)([N-]C(=O)C(F)(F)F)C(N)=O 82432121 573036874 /nfs/dbraw/zinc/03/68/74/573036874.db2.gz IZYIVPZIEUGMHS-UHFFFAOYSA-N -1 0 198.144 -0.071 20 0 ABADRM COC[C@H](NC(=O)C1CC1)C(=O)[O-] 88000030 573037404 /nfs/dbraw/zinc/03/74/04/573037404.db2.gz RXFMPYYTJFGNBL-LURJTMIESA-N -1 0 187.195 -0.388 20 0 ABADRM CC1(O)CCN(C(=O)C(=O)[O-])CC1 88023616 573039975 /nfs/dbraw/zinc/03/99/75/573039975.db2.gz WQMRMQRDXPZITG-UHFFFAOYSA-N -1 0 187.195 -0.556 20 0 ABADRM CCC1(C(=O)NCC(=O)[O-])COC1 308237185 573042434 /nfs/dbraw/zinc/04/24/34/573042434.db2.gz RFMPINPFNGCDKV-UHFFFAOYSA-N -1 0 187.195 -0.386 20 0 ABADRM CCCC(=O)NCC(=O)[N-]OCC 308247596 573046589 /nfs/dbraw/zinc/04/65/89/573046589.db2.gz XWDLJXMCEBFBNK-UHFFFAOYSA-N -1 0 188.227 -0.030 20 0 ABADRM C[C@H](O)CNC(=O)C1(C(=O)[O-])CC1 308249331 573053032 /nfs/dbraw/zinc/05/30/32/573053032.db2.gz GWQIBDISHOSJFQ-YFKPBYRVSA-N -1 0 187.195 -0.652 20 0 ABADRM C[C@@H](O)CNC(=O)C1(C(=O)[O-])CC1 308249330 573053299 /nfs/dbraw/zinc/05/32/99/573053299.db2.gz GWQIBDISHOSJFQ-RXMQYKEDSA-N -1 0 187.195 -0.652 20 0 ABADRM O=C([O-])C(=O)NCc1ccon1 88054499 573054309 /nfs/dbraw/zinc/05/43/09/573054309.db2.gz RXUYVCJSJNRUFD-UHFFFAOYSA-N -1 0 170.124 -0.625 20 0 ABADRM C[C@@H]1C(=O)NCCN1CCC(=O)[O-] 82475611 573059708 /nfs/dbraw/zinc/05/97/08/573059708.db2.gz DRWYDDDJMLJSCS-ZCFIWIBFSA-N -1 0 186.211 -0.719 20 0 ABADRM C[C@@H](O)C(C)(C)NC(=O)CC(=O)[O-] 128544077 573062737 /nfs/dbraw/zinc/06/27/37/573062737.db2.gz VZEYZNNQOOTJFX-RXMQYKEDSA-N -1 0 189.211 -0.263 20 0 ABADRM C[C@H]1C(=O)NCCN1CCC(=O)[O-] 82475612 573064293 /nfs/dbraw/zinc/06/42/93/573064293.db2.gz DRWYDDDJMLJSCS-LURJTMIESA-N -1 0 186.211 -0.719 20 0 ABADRM CC(=O)C[C@@H](NC=O)C(=O)[O-] 88077394 573065273 /nfs/dbraw/zinc/06/52/73/573065273.db2.gz KLJYBGIJKYMCMM-RXMQYKEDSA-N -1 0 159.141 -0.835 20 0 ABADRM CCC(=O)C[C@@H](NC(C)=O)C(=O)[O-] 88077414 573065588 /nfs/dbraw/zinc/06/55/88/573065588.db2.gz CHSWXPRQVRLMND-SSDOTTSWSA-N -1 0 187.195 -0.055 20 0 ABADRM O=C([O-])[C@@H](F)N1CCCC1=O 88126690 573075413 /nfs/dbraw/zinc/07/54/13/573075413.db2.gz MGCIRUYGEOKMIX-YFKPBYRVSA-N -1 0 161.132 -0.011 20 0 ABADRM O=C([O-])[C@H](F)N1CCCC1=O 88126694 573076186 /nfs/dbraw/zinc/07/61/86/573076186.db2.gz MGCIRUYGEOKMIX-RXMQYKEDSA-N -1 0 161.132 -0.011 20 0 ABADRM CC[C@H](C)NC(=O)c1cc(=O)[nH][n-]1 238269669 573075682 /nfs/dbraw/zinc/07/56/82/573075682.db2.gz RTAAMOULPPCDBS-YFKPBYRVSA-N -1 0 183.211 -0.223 20 0 ABADRM CCNC(=O)CN(C)[C@@H](C)C(=O)[O-] 49727533 573076417 /nfs/dbraw/zinc/07/64/17/573076417.db2.gz LVUUXDVUFXFCKM-LURJTMIESA-N -1 0 188.227 -0.473 20 0 ABADRM O=C([O-])[C@H]1C[C@@H]1C(=O)Nc1nc[nH]n1 82513420 573077246 /nfs/dbraw/zinc/07/72/46/573077246.db2.gz FAXZIRPHYMWDDG-IMJSIDKUSA-N -1 0 196.166 -0.536 20 0 ABADRM O=C([O-])C(=O)N1C[C@@H]2CC[C@H](C1)O2 85542488 573077647 /nfs/dbraw/zinc/07/76/47/573077647.db2.gz KOGXZKSGCMXOCO-OLQVQODUSA-N -1 0 185.179 -0.539 20 0 ABADRM COCC1(C(=O)[N-]OCCO)CC1 308251600 573077990 /nfs/dbraw/zinc/07/79/90/573077990.db2.gz FVFGRMLCOSYRAP-UHFFFAOYSA-N -1 0 189.211 -0.547 20 0 ABADRM O=C([O-])C(=O)NC[C@@H](O)c1ccco1 308491786 573078330 /nfs/dbraw/zinc/07/83/30/573078330.db2.gz BYKFUJOFLMNHHQ-RXMQYKEDSA-N -1 0 199.162 -0.486 20 0 ABADRM O=C([O-])[C@H]1C[C@H]1C(=O)Nc1nc[nH]n1 82513419 573079085 /nfs/dbraw/zinc/07/90/85/573079085.db2.gz FAXZIRPHYMWDDG-DMTCNVIQSA-N -1 0 196.166 -0.536 20 0 ABADRM O=C([O-])C(=O)NC[C@H](O)c1ccco1 308491787 573079367 /nfs/dbraw/zinc/07/93/67/573079367.db2.gz BYKFUJOFLMNHHQ-YFKPBYRVSA-N -1 0 199.162 -0.486 20 0 ABADRM O=C([O-])[C@@H]1C[C@H]1C(=O)Nc1nc[nH]n1 82513421 573081720 /nfs/dbraw/zinc/08/17/20/573081720.db2.gz FAXZIRPHYMWDDG-QWWZWVQMSA-N -1 0 196.166 -0.536 20 0 ABADRM O=C(Nc1nc[nH]n1)[C@H]1C[C@H]1C(=O)[O-] 82513422 573082798 /nfs/dbraw/zinc/08/27/98/573082798.db2.gz FAXZIRPHYMWDDG-IUYQGCFVSA-N -1 0 196.166 -0.536 20 0 ABADRM CC(C)(NC(=O)c1ncn[nH]1)C(=O)[O-] 82504725 573082267 /nfs/dbraw/zinc/08/22/67/573082267.db2.gz JHMJKYQVQOTHHJ-UHFFFAOYSA-N -1 0 198.182 -0.602 20 0 ABADRM CO[N-]C(=O)CNC(=O)NC1CC1 308497918 573083122 /nfs/dbraw/zinc/08/31/22/573083122.db2.gz VABRGNKQQUHIRS-UHFFFAOYSA-N -1 0 187.199 -0.874 20 0 ABADRM COC1(C(=O)[N-]OCCO)CCC1 308497055 573087685 /nfs/dbraw/zinc/08/76/85/573087685.db2.gz ULOOKEQECKYIQO-UHFFFAOYSA-N -1 0 189.211 -0.404 20 0 ABADRM CO[C@H](C)CC(=O)N(C)CC(=O)[O-] 308258752 573089340 /nfs/dbraw/zinc/08/93/40/573089340.db2.gz LGRFGLDYPHCYNY-ZCFIWIBFSA-N -1 0 189.211 -0.046 20 0 ABADRM NC(=O)N1CCO[C@@H](CC(=O)[O-])C1 85616908 573091860 /nfs/dbraw/zinc/09/18/60/573091860.db2.gz KIGHEQLPXPCXBU-YFKPBYRVSA-N -1 0 188.183 -0.759 20 0 ABADRM CC(=O)NC1(C(=O)[O-])CCOCC1 82525514 573093143 /nfs/dbraw/zinc/09/31/43/573093143.db2.gz NVGWRYSICBKPHJ-UHFFFAOYSA-N -1 0 187.195 -0.244 20 0 ABADRM NC(=O)N1CCO[C@H](CC(=O)[O-])C1 85616903 573095298 /nfs/dbraw/zinc/09/52/98/573095298.db2.gz KIGHEQLPXPCXBU-RXMQYKEDSA-N -1 0 188.183 -0.759 20 0 ABADRM CC(=O)N1CCO[C@@H](CC(=O)[O-])C1 85616775 573095247 /nfs/dbraw/zinc/09/52/47/573095247.db2.gz FPQMZUOCWMORSO-ZETCQYMHSA-N -1 0 187.195 -0.292 20 0 ABADRM CC(=O)N1CCO[C@H](CC(=O)[O-])C1 85616771 573096211 /nfs/dbraw/zinc/09/62/11/573096211.db2.gz FPQMZUOCWMORSO-SSDOTTSWSA-N -1 0 187.195 -0.292 20 0 ABADRM O=c1[nH]cnc2c1COC2 96028894 573110353 /nfs/dbraw/zinc/11/03/53/573110353.db2.gz ZQTIECFDGXRNRH-UHFFFAOYSA-N -1 0 138.126 -0.200 20 0 ABADRM CC[C@@H](C)NC(=O)c1cc(=O)[nH][n-]1 238286232 573114593 /nfs/dbraw/zinc/11/45/93/573114593.db2.gz RTAAMOULPPCDBS-RXMQYKEDSA-N -1 0 183.211 -0.223 20 0 ABADRM O=C([O-])c1cncc(NCCO)n1 85694432 573115761 /nfs/dbraw/zinc/11/57/61/573115761.db2.gz VCNJOFJAGQSZEV-UHFFFAOYSA-N -1 0 183.167 -0.421 20 0 ABADRM O=C([O-])[C@@H]1COCCS(=O)(=O)C1 257950236 573125295 /nfs/dbraw/zinc/12/52/95/573125295.db2.gz FPMUUUPFJOKDOU-RXMQYKEDSA-N -1 0 194.208 -0.868 20 0 ABADRM O=C([O-])[C@H]1COCCS(=O)(=O)C1 257950240 573129437 /nfs/dbraw/zinc/12/94/37/573129437.db2.gz FPMUUUPFJOKDOU-YFKPBYRVSA-N -1 0 194.208 -0.868 20 0 ABADRM CCn1ccc(=O)n(CC(=O)[O-])c1=O 82614804 573130356 /nfs/dbraw/zinc/13/03/56/573130356.db2.gz VUKOOQGHBXGPBS-UHFFFAOYSA-N -1 0 198.178 -0.886 20 0 ABADRM C[C@@H]1[C@@H](C(=O)[N-]OCCO)C1(F)F 308281802 573142442 /nfs/dbraw/zinc/14/24/42/573142442.db2.gz XGCZVXNXCWBEEO-UHNVWZDZSA-N -1 0 195.165 -0.072 20 0 ABADRM CO[C@@H]1CC[C@H]1N(C)C(=O)C(=O)[O-] 642853142 573144751 /nfs/dbraw/zinc/14/47/51/573144751.db2.gz MHDIPLMHZIECFN-PHDIDXHHSA-N -1 0 187.195 -0.293 20 0 ABADRM CO[N-]C(=O)COC[C@@H]1CCCO1 308502613 573145230 /nfs/dbraw/zinc/14/52/30/573145230.db2.gz XQOBRULVLQQVLU-ZETCQYMHSA-N -1 0 189.211 -0.140 20 0 ABADRM CO[N-]C(=O)COC[C@H]1CCCO1 308502612 573145804 /nfs/dbraw/zinc/14/58/04/573145804.db2.gz XQOBRULVLQQVLU-SSDOTTSWSA-N -1 0 189.211 -0.140 20 0 ABADRM O=C([O-])C(=O)NCCc1cnccn1 308508043 573151499 /nfs/dbraw/zinc/15/14/99/573151499.db2.gz JPAHBUFDRHWNCB-UHFFFAOYSA-N -1 0 195.178 -0.780 20 0 ABADRM C[C@@H](C(=O)NCC(=O)[O-])n1ccnc1 308506576 573153354 /nfs/dbraw/zinc/15/33/54/573153354.db2.gz IYEHDIZDCDWLIR-LURJTMIESA-N -1 0 197.194 -0.355 20 0 ABADRM C[C@H](C(=O)NCC(=O)[O-])n1ccnc1 308506578 573156944 /nfs/dbraw/zinc/15/69/44/573156944.db2.gz IYEHDIZDCDWLIR-ZCFIWIBFSA-N -1 0 197.194 -0.355 20 0 ABADRM COCCO[N-]C(=O)C1(O)CCC1 308285708 573160408 /nfs/dbraw/zinc/16/04/08/573160408.db2.gz BVPDLBCQWCGZKB-UHFFFAOYSA-N -1 0 189.211 -0.404 20 0 ABADRM CCC[C@@](C)(O)CNC(=O)C(=O)[O-] 308285660 573161167 /nfs/dbraw/zinc/16/11/67/573161167.db2.gz BSRCNUWDBVWORZ-MRVPVSSYSA-N -1 0 189.211 -0.262 20 0 ABADRM C[C@@H](C(=O)[O-])N1CCCNC(=O)C1 82718075 573164634 /nfs/dbraw/zinc/16/46/34/573164634.db2.gz VRWJOBYLMCBCJK-LURJTMIESA-N -1 0 186.211 -0.719 20 0 ABADRM CCO[N-]C(=O)C1(C(=O)NC)CC1 308290003 573167089 /nfs/dbraw/zinc/16/70/89/573167089.db2.gz DHFMOZVTMQLMKW-UHFFFAOYSA-N -1 0 186.211 -0.420 20 0 ABADRM NC(=O)Cn1ccc(C(=O)[O-])c1 85846356 573174293 /nfs/dbraw/zinc/17/42/93/573174293.db2.gz OEQHRGGHHZBYDK-UHFFFAOYSA-N -1 0 168.152 -0.328 20 0 ABADRM CC[C@@H](C)CO[N-]C(=O)C(=O)NC 308293431 573175369 /nfs/dbraw/zinc/17/53/69/573175369.db2.gz IQWIGGXBGURSLA-ZCFIWIBFSA-N -1 0 188.227 -0.174 20 0 ABADRM CC[C@H](C)CO[N-]C(=O)C(=O)NC 308293428 573179859 /nfs/dbraw/zinc/17/98/59/573179859.db2.gz IQWIGGXBGURSLA-LURJTMIESA-N -1 0 188.227 -0.174 20 0 ABADRM CC#CCCNC(=O)COCC(=O)[O-] 125450680 573182682 /nfs/dbraw/zinc/18/26/82/573182682.db2.gz QAMDCQQJXBCLHH-UHFFFAOYSA-N -1 0 199.206 -0.383 20 0 ABADRM CC(C)OCCO[N-]C(=O)[C@H](C)O 308294868 573182457 /nfs/dbraw/zinc/18/24/57/573182457.db2.gz RZZHLXFFHKSNOF-ZETCQYMHSA-N -1 0 191.227 -0.160 20 0 ABADRM CC[C@@](C)(CCO)NC(=O)C(=O)[O-] 308299285 573186099 /nfs/dbraw/zinc/18/60/99/573186099.db2.gz LATCUFBDYDPKSO-QMMMGPOBSA-N -1 0 189.211 -0.262 20 0 ABADRM CN1CCN(CCC(=O)[O-])CC1=O 82774930 573188875 /nfs/dbraw/zinc/18/88/75/573188875.db2.gz BEKNNFHMMWTPGE-UHFFFAOYSA-N -1 0 186.211 -0.765 20 0 ABADRM CCOCCOC(=O)c1cn[nH]n1 308303231 573192369 /nfs/dbraw/zinc/19/23/69/573192369.db2.gz LZIICGSHFSARJA-UHFFFAOYSA-N -1 0 185.183 -0.002 20 0 ABADRM CCOCC(=O)[N-]OCC(C)(C)O 308302747 573192474 /nfs/dbraw/zinc/19/24/74/573192474.db2.gz LVXRLLPKXCGRAQ-UHFFFAOYSA-N -1 0 191.227 -0.158 20 0 ABADRM CC[C@@H](C)C(=O)NCC(=O)[N-]OC 308305941 573196687 /nfs/dbraw/zinc/19/66/87/573196687.db2.gz OKPCHJCHLSUGTG-ZCFIWIBFSA-N -1 0 188.227 -0.174 20 0 ABADRM CC[C@H](C)C(=O)NCC(=O)[N-]OC 308305940 573197545 /nfs/dbraw/zinc/19/75/45/573197545.db2.gz OKPCHJCHLSUGTG-LURJTMIESA-N -1 0 188.227 -0.174 20 0 ABADRM CC[C@](C)(OC)C(=O)[N-]OCCO 308307349 573201383 /nfs/dbraw/zinc/20/13/83/573201383.db2.gz PCXCVGYKGODPIR-QMMMGPOBSA-N -1 0 191.227 -0.158 20 0 ABADRM CC[C@@](C)(OC)C(=O)[N-]OCCO 308307344 573202227 /nfs/dbraw/zinc/20/22/27/573202227.db2.gz PCXCVGYKGODPIR-MRVPVSSYSA-N -1 0 191.227 -0.158 20 0 ABADRM C[C@H](O)CNc1cnc(C(=O)[O-])cn1 235524334 573213957 /nfs/dbraw/zinc/21/39/57/573213957.db2.gz XFEKLQIIFYMRHZ-YFKPBYRVSA-N -1 0 197.194 -0.033 20 0 ABADRM O=C([O-])[C@@H]1C[C@@H](O)CCO1 104728906 573219814 /nfs/dbraw/zinc/21/98/14/573219814.db2.gz DEPUUQSGAIWFJE-WHFBIAKZSA-N -1 0 146.142 -0.389 20 0 ABADRM C/C=C(/C)C(=O)NC[C@H](O)C(=O)[O-] 308319345 573221571 /nfs/dbraw/zinc/22/15/71/573221571.db2.gz XMPSTAGDDKCQGF-LMXCLXGDSA-N -1 0 187.195 -0.486 20 0 ABADRM O=C([O-])[C@H]1C[C@H](O)CCO1 104728905 573221268 /nfs/dbraw/zinc/22/12/68/573221268.db2.gz DEPUUQSGAIWFJE-RFZPGFLSSA-N -1 0 146.142 -0.389 20 0 ABADRM C/C=C(\C)C(=O)NC[C@H](O)C(=O)[O-] 308319347 573221303 /nfs/dbraw/zinc/22/13/03/573221303.db2.gz XMPSTAGDDKCQGF-QVQDZQDPSA-N -1 0 187.195 -0.486 20 0 ABADRM O=C([O-])[C@H]1C[C@@H](O)CCO1 104728909 573221654 /nfs/dbraw/zinc/22/16/54/573221654.db2.gz DEPUUQSGAIWFJE-CRCLSJGQSA-N -1 0 146.142 -0.389 20 0 ABADRM O=C([O-])[C@@H]1C[C@H](O)CCO1 104728901 573222334 /nfs/dbraw/zinc/22/23/34/573222334.db2.gz DEPUUQSGAIWFJE-UHNVWZDZSA-N -1 0 146.142 -0.389 20 0 ABADRM CCO[N-]C(=O)C(=O)NCC(F)F 308313949 573233843 /nfs/dbraw/zinc/23/38/43/573233843.db2.gz UVZLTLAURDXRQE-UHFFFAOYSA-N -1 0 196.153 -0.565 20 0 ABADRM C/C=C\C(=O)NCc1n[nH]c(=O)[n-]1 308322941 573248127 /nfs/dbraw/zinc/24/81/27/573248127.db2.gz ZTOCHPIDGCXUML-IHWYPQMZSA-N -1 0 182.183 -0.710 20 0 ABADRM CC[C@](C)(O)c1cn(CC(=O)[O-])nn1 308523206 573248414 /nfs/dbraw/zinc/24/84/14/573248414.db2.gz ZDGSEPBFJBTLQW-QMMMGPOBSA-N -1 0 199.210 -0.020 20 0 ABADRM C[C@H]1OCC[C@@H]1C(=O)[N-]OCCO 308323089 573251225 /nfs/dbraw/zinc/25/12/25/573251225.db2.gz ZYNSKMMFSBUNLH-RQJHMYQMSA-N -1 0 189.211 -0.549 20 0 ABADRM C[NH+]1CCC(C(=O)[O-])(C(=O)[O-])CC1 259394762 573254442 /nfs/dbraw/zinc/25/44/42/573254442.db2.gz QZUUPRFWCGRIFJ-UHFFFAOYSA-N -1 0 187.195 -0.132 20 0 ABADRM CSCCS(=O)(=O)CC(=O)[O-] 129189224 573255103 /nfs/dbraw/zinc/25/51/03/573255103.db2.gz ZUBYQKGMPVDWTL-UHFFFAOYSA-N -1 0 198.265 -0.151 20 0 ABADRM O=C([O-])CCc1nnc2n1CCOC2 74240594 573277118 /nfs/dbraw/zinc/27/71/18/573277118.db2.gz MDVZEGMDAJPUDD-UHFFFAOYSA-N -1 0 197.194 -0.175 20 0 ABADRM C[C@H](NC(=O)c1ncc[nH]1)C(=O)[O-] 116395164 573279982 /nfs/dbraw/zinc/27/99/82/573279982.db2.gz BUIQIFYWRQIRQE-BYPYZUCNSA-N -1 0 183.167 -0.387 20 0 ABADRM O=C([O-])c1noc(CCCO)n1 257989667 573280115 /nfs/dbraw/zinc/28/01/15/573280115.db2.gz LMRRXOWYACYDPK-UHFFFAOYSA-N -1 0 172.140 -0.307 20 0 ABADRM O=C([O-])[C@H]1CCCN1C(=O)CO 116464399 573286656 /nfs/dbraw/zinc/28/66/56/573286656.db2.gz BMMXKVYWNNZVCF-RXMQYKEDSA-N -1 0 173.168 -0.946 20 0 ABADRM O=C([O-])[C@@H]1CCCN1C(=O)CO 116464402 573287197 /nfs/dbraw/zinc/28/71/97/573287197.db2.gz BMMXKVYWNNZVCF-YFKPBYRVSA-N -1 0 173.168 -0.946 20 0 ABADRM C[C@@H](CCO)NC(=O)CCC(=O)[O-] 132368693 573295171 /nfs/dbraw/zinc/29/51/71/573295171.db2.gz XKNHDOPRBDZMRP-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM O=C([O-])Cc1nnc2n1CCOC2 74299909 573304066 /nfs/dbraw/zinc/30/40/66/573304066.db2.gz SSPWGFZESFIBDD-UHFFFAOYSA-N -1 0 183.167 -0.565 20 0 ABADRM Cc1[nH]c(=O)[nH]c1C(=O)NCC(=O)[O-] 1574666241 983268933 /nfs/dbraw/zinc/26/89/33/983268933.db2.gz XIOCVOFKZNJVTN-UHFFFAOYSA-N -1 0 199.166 -0.762 20 0 ABADRM O=C([O-])COCC(=O)NC1CC=CC1 132454117 573315933 /nfs/dbraw/zinc/31/59/33/573315933.db2.gz DOPADIKTEPGPEK-UHFFFAOYSA-N -1 0 199.206 -0.078 20 0 ABADRM Cn1ccc(C[C@H](O)C(=O)[O-])n1 124069451 573317401 /nfs/dbraw/zinc/31/74/01/573317401.db2.gz SSHFDZKCOMJCNN-LURJTMIESA-N -1 0 170.168 -0.592 20 0 ABADRM Cn1ccc(C[C@@H](O)C(=O)[O-])n1 124069719 573319143 /nfs/dbraw/zinc/31/91/43/573319143.db2.gz SSHFDZKCOMJCNN-ZCFIWIBFSA-N -1 0 170.168 -0.592 20 0 ABADRM CON(C)C(=O)CSCC(=O)[O-] 126073259 573319998 /nfs/dbraw/zinc/31/99/98/573319998.db2.gz RBPOIZQUZXKXLH-UHFFFAOYSA-N -1 0 193.224 -0.176 20 0 ABADRM CC[C@H](CC(=O)[O-])NC=O 78012030 573321881 /nfs/dbraw/zinc/32/18/81/573321881.db2.gz MWQYUETYBAWLTA-RXMQYKEDSA-N -1 0 145.158 -0.014 20 0 ABADRM Nc1ccnc(C(=O)NCC(=O)[O-])c1 1574806063 983278296 /nfs/dbraw/zinc/27/82/96/983278296.db2.gz MTASOVZWWIMRKH-UHFFFAOYSA-N -1 0 195.178 -0.522 20 0 ABADRM O=C([O-])CNC(=O)[C@@H]1CCC=CO1 1574896140 983287241 /nfs/dbraw/zinc/28/72/41/983287241.db2.gz CKSCNCXXGZLFBF-LURJTMIESA-N -1 0 185.179 -0.120 20 0 ABADRM O=C([O-])CNC(=O)[C@H]1CCC=CO1 1574896141 983287592 /nfs/dbraw/zinc/28/75/92/983287592.db2.gz CKSCNCXXGZLFBF-ZCFIWIBFSA-N -1 0 185.179 -0.120 20 0 ABADRM CCC[C@H](O)C(=O)NCC(=O)[O-] 1596026768 983290979 /nfs/dbraw/zinc/29/09/79/983290979.db2.gz QMNBMAMQVNPACD-YFKPBYRVSA-N -1 0 175.184 -0.652 20 0 ABADRM C/C=C/C(=O)N[C@@]1(C(=O)[O-])CCOC1 82962660 573336440 /nfs/dbraw/zinc/33/64/40/573336440.db2.gz FGFNOBODABIQSA-HPOULIHZSA-N -1 0 199.206 -0.078 20 0 ABADRM COC(=O)N[C@@]1(C(=O)[O-])CCOC1 82962940 573335852 /nfs/dbraw/zinc/33/58/52/573335852.db2.gz BPDDSHGEJLWREE-ZETCQYMHSA-N -1 0 189.167 -0.414 20 0 ABADRM Cn1ncnc1NC(=O)NCC(=O)[O-] 124135854 573336124 /nfs/dbraw/zinc/33/61/24/573336124.db2.gz DUYKDXVNYVRWPN-UHFFFAOYSA-N -1 0 199.170 -0.979 20 0 ABADRM C=CC(=O)N[C@@]1(C(=O)[O-])CCOC1 82962854 573339327 /nfs/dbraw/zinc/33/93/27/573339327.db2.gz UBIYQQATIAVTAR-QMMMGPOBSA-N -1 0 185.179 -0.468 20 0 ABADRM Cc1nnc(CN(C)CC(=O)[O-])[nH]1 308351635 573339541 /nfs/dbraw/zinc/33/95/41/573339541.db2.gz YTFYJEGFUOKEMA-UHFFFAOYSA-N -1 0 184.199 -0.370 20 0 ABADRM C[C@H]1[C@H](C(=O)[O-])CCN1C(N)=O 86256242 573340652 /nfs/dbraw/zinc/34/06/52/573340652.db2.gz YXQWSUBOIHIOSN-CRCLSJGQSA-N -1 0 172.184 -0.140 20 0 ABADRM C/C=C/C(=O)N[C@]1(C(=O)[O-])CCOC1 82962659 573340511 /nfs/dbraw/zinc/34/05/11/573340511.db2.gz FGFNOBODABIQSA-GKQMSVHHSA-N -1 0 199.206 -0.078 20 0 ABADRM C=CC(=O)N[C@]1(C(=O)[O-])CCOC1 82962853 573340687 /nfs/dbraw/zinc/34/06/87/573340687.db2.gz UBIYQQATIAVTAR-MRVPVSSYSA-N -1 0 185.179 -0.468 20 0 ABADRM C[C@@H]1[C@@H](C(=O)[O-])CCN1C(N)=O 86256249 573341295 /nfs/dbraw/zinc/34/12/95/573341295.db2.gz YXQWSUBOIHIOSN-UHNVWZDZSA-N -1 0 172.184 -0.140 20 0 ABADRM CC[C@H](C(=O)[O-])C(=O)NCCOC 258638219 573359772 /nfs/dbraw/zinc/35/97/72/573359772.db2.gz DVHOAUJDFRIXFZ-LURJTMIESA-N -1 0 189.211 -0.140 20 0 ABADRM CC[C@@H](C(=O)[O-])C(=O)NCCOC 258638221 573360170 /nfs/dbraw/zinc/36/01/70/573360170.db2.gz DVHOAUJDFRIXFZ-ZCFIWIBFSA-N -1 0 189.211 -0.140 20 0 ABADRM CNC(=S)NCCC(=O)[O-] 238362153 573363008 /nfs/dbraw/zinc/36/30/08/573363008.db2.gz SCMXLAKRBALYJV-UHFFFAOYSA-N -1 0 162.214 -0.445 20 0 ABADRM O=C([O-])[C@]1(CCO)CCOC1 86340988 573371793 /nfs/dbraw/zinc/37/17/93/573371793.db2.gz QQULBQCQZSSCDT-SSDOTTSWSA-N -1 0 160.169 -0.140 20 0 ABADRM O=C([O-])[C@@]1(CCO)CCOC1 86340986 573372910 /nfs/dbraw/zinc/37/29/10/573372910.db2.gz QQULBQCQZSSCDT-ZETCQYMHSA-N -1 0 160.169 -0.140 20 0 ABADRM CO[C@H](C)C(=O)[N-]OCC(C)(C)O 308376618 573374690 /nfs/dbraw/zinc/37/46/90/573374690.db2.gz SPLONDYFQVQAQL-ZCFIWIBFSA-N -1 0 191.227 -0.160 20 0 ABADRM COC[C@@H]1CN(CC(=O)[O-])CCO1 308382710 573401735 /nfs/dbraw/zinc/40/17/35/573401735.db2.gz VJAQIXYJRABSOK-ZETCQYMHSA-N -1 0 189.211 -0.582 20 0 ABADRM CONC(=O)[C@H]1C[C@@H]1C(=O)[O-] 83099202 573401936 /nfs/dbraw/zinc/40/19/36/573401936.db2.gz NNRCEPVVVSXEIQ-IMJSIDKUSA-N -1 0 159.141 -0.615 20 0 ABADRM COC[C@H]1CN(CC(=O)[O-])CCO1 308382709 573403152 /nfs/dbraw/zinc/40/31/52/573403152.db2.gz VJAQIXYJRABSOK-SSDOTTSWSA-N -1 0 189.211 -0.582 20 0 ABADRM O=C([O-])c1cnc(N2CC(O)C2)cn1 107184358 573403754 /nfs/dbraw/zinc/40/37/54/573403754.db2.gz HCMXSRFNZDUKLT-UHFFFAOYSA-N -1 0 195.178 -0.644 20 0 ABADRM CONC(=O)CCC(=O)[O-] 83099196 573403820 /nfs/dbraw/zinc/40/38/20/573403820.db2.gz PHGBQYZFNJMVMY-UHFFFAOYSA-N -1 0 147.130 -0.471 20 0 ABADRM O=C([O-])c1cccc(N2CC(O)C2)n1 107182633 573406035 /nfs/dbraw/zinc/40/60/35/573406035.db2.gz BOVKZIUZGOINMA-UHFFFAOYSA-N -1 0 194.190 -0.039 20 0 ABADRM C[C@H](N[C@H](C)C(=O)[O-])c1nncn1C 50418165 573411169 /nfs/dbraw/zinc/41/11/69/573411169.db2.gz OHQHDMMJDYHCDL-NTSWFWBYSA-N -1 0 198.226 -0.061 20 0 ABADRM CO[C@H](C(=O)[N-]OCCO)C(C)C 308382145 573420227 /nfs/dbraw/zinc/42/02/27/573420227.db2.gz VBWTYQYKBPYRRC-ZETCQYMHSA-N -1 0 191.227 -0.303 20 0 ABADRM COCCONC(=O)CCOC 133736002 573433072 /nfs/dbraw/zinc/43/30/72/573433072.db2.gz QYIUFIKARUXWFA-UHFFFAOYSA-N -1 0 177.200 -0.283 20 0 ABADRM COCCO[N-]C(=O)Cn1cccn1 133735170 573433898 /nfs/dbraw/zinc/43/38/98/573433898.db2.gz KSMWPAXNBVBMKD-UHFFFAOYSA-N -1 0 199.210 -0.423 20 0 ABADRM COC(=O)C[C@@H](C)NC(=O)C(=O)[O-] 308390535 573444559 /nfs/dbraw/zinc/44/45/59/573444559.db2.gz ZFPLMMORFFTACF-SCSAIBSYSA-N -1 0 189.167 -0.861 20 0 ABADRM C[C@@H](O)C(=O)N1CC[C@@H](C(=O)[O-])C1 238417101 573486705 /nfs/dbraw/zinc/48/67/05/573486705.db2.gz FPPDVHXWIRSXHD-PHDIDXHHSA-N -1 0 187.195 -0.700 20 0 ABADRM Cn1nccc1CN1CC(C(=O)[O-])C1 83416008 573491676 /nfs/dbraw/zinc/49/16/76/573491676.db2.gz CFYLOBWYLSETJR-UHFFFAOYSA-N -1 0 195.222 -0.064 20 0 ABADRM O=C([O-])CCC(=O)NC1(CO)CC1 126327770 573512960 /nfs/dbraw/zinc/51/29/60/573512960.db2.gz BJSKSMRXDALWPH-UHFFFAOYSA-N -1 0 187.195 -0.508 20 0 ABADRM CC(C)(CNC(=O)C[NH3+])CC(=O)[O-] 218148516 573543362 /nfs/dbraw/zinc/54/33/62/573543362.db2.gz MYXDDQGDMCQIJM-UHFFFAOYSA-N -1 0 188.227 -0.438 20 0 ABADRM CCN(C(=O)CC(=O)[O-])[C@@H](C)CO 1596133406 983482086 /nfs/dbraw/zinc/48/20/86/983482086.db2.gz KEZJBQZKHLDBHT-LURJTMIESA-N -1 0 189.211 -0.310 20 0 ABADRM CCN(C(=O)CO)C(C)(C)C(=O)[O-] 1596145816 983501805 /nfs/dbraw/zinc/50/18/05/983501805.db2.gz VZPRQMLZQCXMBQ-UHFFFAOYSA-N -1 0 189.211 -0.310 20 0 ABADRM Cc1nonc1C(=O)N(C)CC(=O)[O-] 308641148 573588686 /nfs/dbraw/zinc/58/86/86/573588686.db2.gz DVFPHFMZWHQCLN-UHFFFAOYSA-N -1 0 199.166 -0.465 20 0 ABADRM O=C([O-])CNC(=O)C[C@@H]1CCOC1 308404299 573589418 /nfs/dbraw/zinc/58/94/18/573589418.db2.gz KNNUCIFGDBURJC-LURJTMIESA-N -1 0 187.195 -0.386 20 0 ABADRM C[C@@H](O)Cn1cc(C(=O)[O-])cn1 83677122 573591038 /nfs/dbraw/zinc/59/10/38/573591038.db2.gz AAWHFOBSSVMILS-RXMQYKEDSA-N -1 0 170.168 -0.038 20 0 ABADRM O=C([O-])C(=O)NOCc1cccnc1 308645492 573600299 /nfs/dbraw/zinc/60/02/99/573600299.db2.gz HGNGZMUQPHDKJT-UHFFFAOYSA-N -1 0 196.162 -0.286 20 0 ABADRM COCC(COC)C(=O)[O-] 96299031 573603396 /nfs/dbraw/zinc/60/33/96/573603396.db2.gz XMVOMXPYRCBCNQ-UHFFFAOYSA-N -1 0 148.158 -0.020 20 0 ABADRM C[C@@H]1OCC[C@H]1C(=O)NCC(=O)[O-] 86755922 573605090 /nfs/dbraw/zinc/60/50/90/573605090.db2.gz XICNWFPSBQAMEU-NTSWFWBYSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@@H](NC(=O)Cn1ccnc1)C(=O)[O-] 308647786 573605451 /nfs/dbraw/zinc/60/54/51/573605451.db2.gz IEOXVKHKCYZIDO-ZCFIWIBFSA-N -1 0 197.194 -0.528 20 0 ABADRM C[C@H]1OCC[C@H]1C(=O)NCC(=O)[O-] 86755920 573605701 /nfs/dbraw/zinc/60/57/01/573605701.db2.gz XICNWFPSBQAMEU-PHDIDXHHSA-N -1 0 187.195 -0.388 20 0 ABADRM Cn1ccc(NCC(=O)[O-])n1 86780093 573611909 /nfs/dbraw/zinc/61/19/09/573611909.db2.gz BZEQVKIVKNAHGI-UHFFFAOYSA-N -1 0 155.157 -0.083 20 0 ABADRM Cn1ccc(-n2cc(C(=O)[O-])nn2)n1 86780995 573618237 /nfs/dbraw/zinc/61/82/37/573618237.db2.gz TYNUQDDEOOAVPX-UHFFFAOYSA-N -1 0 193.166 -0.301 20 0 ABADRM CCNC(=O)Cn1cnc(C(=O)[O-])n1 308643647 573623129 /nfs/dbraw/zinc/62/31/29/573623129.db2.gz FRTNJLZSFYGBFX-UHFFFAOYSA-N -1 0 198.182 -0.888 20 0 ABADRM CC[C@](C)(NC(=O)C[NH2+]C)C(=O)[O-] 86797685 573626637 /nfs/dbraw/zinc/62/66/37/573626637.db2.gz PVUFEHJEKYQAIV-QMMMGPOBSA-N -1 0 188.227 -0.425 20 0 ABADRM O=C([O-])C(=O)NCc1cccnn1 236426035 573627776 /nfs/dbraw/zinc/62/77/76/573627776.db2.gz DKWHWZYEXLBAQS-UHFFFAOYSA-N -1 0 181.151 -0.823 20 0 ABADRM COC1(CNC(=O)C(=O)[O-])CCC1 231467755 573650215 /nfs/dbraw/zinc/65/02/15/573650215.db2.gz ANSFWQGBIFLSKB-UHFFFAOYSA-N -1 0 187.195 -0.244 20 0 ABADRM COCCNC(=O)[C@@H](C)CC(=O)[O-] 258862742 573664789 /nfs/dbraw/zinc/66/47/89/573664789.db2.gz YUADOKXLKSJILM-LURJTMIESA-N -1 0 189.211 -0.140 20 0 ABADRM [NH3+][C@@H](CC(=O)[O-])C(=O)NCC(F)F 147688458 573666657 /nfs/dbraw/zinc/66/66/57/573666657.db2.gz AAYYUMAGGPFOGS-VKHMYHEASA-N -1 0 196.153 -0.830 20 0 ABADRM COCCNC(=O)[C@H](C)CC(=O)[O-] 258862745 573669659 /nfs/dbraw/zinc/66/96/59/573669659.db2.gz YUADOKXLKSJILM-ZCFIWIBFSA-N -1 0 189.211 -0.140 20 0 ABADRM CCO[C@@H](CC)C(=O)[N-]OCCO 308411617 573670806 /nfs/dbraw/zinc/67/08/06/573670806.db2.gz LSOXKRCGCLRDHS-ZETCQYMHSA-N -1 0 191.227 -0.158 20 0 ABADRM CCO[C@H](CC)C(=O)[N-]OCCO 308411614 573671000 /nfs/dbraw/zinc/67/10/00/573671000.db2.gz LSOXKRCGCLRDHS-SSDOTTSWSA-N -1 0 191.227 -0.158 20 0 ABADRM COC(=O)N1CCOC[C@@H]1C(=O)[O-] 83875439 573688498 /nfs/dbraw/zinc/68/84/98/573688498.db2.gz ZMBLALQBGNROMN-RXMQYKEDSA-N -1 0 189.167 -0.462 20 0 ABADRM COC(=O)N1CCOC[C@H]1C(=O)[O-] 83875441 573689228 /nfs/dbraw/zinc/68/92/28/573689228.db2.gz ZMBLALQBGNROMN-YFKPBYRVSA-N -1 0 189.167 -0.462 20 0 ABADRM C[C@@H](O)CN1CCOC[C@@H]1C(=O)[O-] 83875856 573692464 /nfs/dbraw/zinc/69/24/64/573692464.db2.gz XRCHQBZTFPKNKW-RNFRBKRXSA-N -1 0 189.211 -0.847 20 0 ABADRM C=CC(=O)N1CCOC[C@@H]1C(=O)[O-] 83875368 573692479 /nfs/dbraw/zinc/69/24/79/573692479.db2.gz VOXPZGMWLLIQTO-ZCFIWIBFSA-N -1 0 185.179 -0.516 20 0 ABADRM C/C=C/C(=O)N1CCOC[C@H]1C(=O)[O-] 83875194 573692579 /nfs/dbraw/zinc/69/25/79/573692579.db2.gz DOPCIVUICUSPPZ-AIYRYJHASA-N -1 0 199.206 -0.126 20 0 ABADRM C/C=C/C(=O)N1CCOC[C@@H]1C(=O)[O-] 83875193 573694232 /nfs/dbraw/zinc/69/42/32/573694232.db2.gz DOPCIVUICUSPPZ-TYWZFMJISA-N -1 0 199.206 -0.126 20 0 ABADRM C[C@H](O)C(=O)N1CC[C@@H](C(=O)[O-])C1 238482204 573702243 /nfs/dbraw/zinc/70/22/43/573702243.db2.gz FPPDVHXWIRSXHD-NTSWFWBYSA-N -1 0 187.195 -0.700 20 0 ABADRM C[C@@]1(CNC(=O)C(=O)[O-])CCCO1 83946189 573710215 /nfs/dbraw/zinc/71/02/15/573710215.db2.gz WHJHELHTDBUAQE-QMMMGPOBSA-N -1 0 187.195 -0.244 20 0 ABADRM O=CN[C@@H](C(=O)[O-])[C@H]1CCSC1 224598906 573708198 /nfs/dbraw/zinc/70/81/98/573708198.db2.gz OBXRTIPFEMUSBO-NTSWFWBYSA-N -1 0 189.236 -0.061 20 0 ABADRM C[C@]1(CNC(=O)C(=O)[O-])CCCO1 83946185 573709100 /nfs/dbraw/zinc/70/91/00/573709100.db2.gz WHJHELHTDBUAQE-MRVPVSSYSA-N -1 0 187.195 -0.244 20 0 ABADRM O=CN[C@@H](C(=O)[O-])[C@@H]1CCSC1 224598812 573709124 /nfs/dbraw/zinc/70/91/24/573709124.db2.gz OBXRTIPFEMUSBO-PHDIDXHHSA-N -1 0 189.236 -0.061 20 0 ABADRM O=CN[C@H](C(=O)[O-])[C@H]1CCSC1 224598955 573709474 /nfs/dbraw/zinc/70/94/74/573709474.db2.gz OBXRTIPFEMUSBO-WDSKDSINSA-N -1 0 189.236 -0.061 20 0 ABADRM O=CN[C@H](C(=O)[O-])[C@@H]1CCSC1 224598857 573709872 /nfs/dbraw/zinc/70/98/72/573709872.db2.gz OBXRTIPFEMUSBO-RITPCOANSA-N -1 0 189.236 -0.061 20 0 ABADRM CS[C@@H](C)CNC(=O)C(=O)[O-] 83944669 573710069 /nfs/dbraw/zinc/71/00/69/573710069.db2.gz SUIVJXSQDOMNSG-BYPYZUCNSA-N -1 0 177.225 -0.061 20 0 ABADRM O=C([O-])CCNC(=O)Cn1ccnc1 308692589 573712170 /nfs/dbraw/zinc/71/21/70/573712170.db2.gz RXOJNTBLXFVUKW-UHFFFAOYSA-N -1 0 197.194 -0.526 20 0 ABADRM Cn1ncnc1CN1CC(C(=O)[O-])C1 83972424 573724392 /nfs/dbraw/zinc/72/43/92/573724392.db2.gz AMYBDICJQSCNMX-UHFFFAOYSA-N -1 0 196.210 -0.669 20 0 ABADRM C/C(=C\CN1CCNC(=O)C1)C(=O)[O-] 84002186 573737055 /nfs/dbraw/zinc/73/70/55/573737055.db2.gz XLVVNHSGLLAXAU-FARCUNLSSA-N -1 0 198.222 -0.551 20 0 ABADRM CS(=O)(=O)[C@@H](C(=O)[O-])C1CC1 84091862 573769187 /nfs/dbraw/zinc/76/91/87/573769187.db2.gz ULYOAUQEKKBNJJ-RXMQYKEDSA-N -1 0 178.209 -0.106 20 0 ABADRM CS(=O)(=O)[C@H](C(=O)[O-])C1CC1 84091859 573771518 /nfs/dbraw/zinc/77/15/18/573771518.db2.gz ULYOAUQEKKBNJJ-YFKPBYRVSA-N -1 0 178.209 -0.106 20 0 ABADRM O=C([O-])c1ccc(=O)n(CCCO)c1 43444395 573802036 /nfs/dbraw/zinc/80/20/36/573802036.db2.gz LXEYQTQZJBJZSE-UHFFFAOYSA-N -1 0 197.190 -0.071 20 0 ABADRM CCNC(=O)c1cc(C(=O)[O-])n[nH]1 257878983 573809133 /nfs/dbraw/zinc/80/91/33/573809133.db2.gz GWMMNXZPJFXCQO-UHFFFAOYSA-N -1 0 183.167 -0.142 20 0 ABADRM CC(C)N(C)C(=O)COCC(=O)[O-] 41042253 573812720 /nfs/dbraw/zinc/81/27/20/573812720.db2.gz BEKPOPFANWVHCN-UHFFFAOYSA-N -1 0 189.211 -0.046 20 0 ABADRM CCCN(C)C(=O)COCC(=O)[O-] 41044648 573816925 /nfs/dbraw/zinc/81/69/25/573816925.db2.gz WHEODJDALLAFSO-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM CNC(=O)c1cnc(C(=O)[O-])cn1 257883140 573821853 /nfs/dbraw/zinc/82/18/53/573821853.db2.gz HPAJXNUDBVJBKK-UHFFFAOYSA-N -1 0 181.151 -0.466 20 0 ABADRM C[C@H](NC(=O)c1cnc[nH]1)C(=O)[O-] 84377301 573862617 /nfs/dbraw/zinc/86/26/17/573862617.db2.gz KWPMXUHBHVTBNM-BYPYZUCNSA-N -1 0 183.167 -0.387 20 0 ABADRM O=C([O-])CNC(=O)c1cnc[nH]1 84377298 573862730 /nfs/dbraw/zinc/86/27/30/573862730.db2.gz KMNMWEBNHZXKBX-UHFFFAOYSA-N -1 0 169.140 -0.776 20 0 ABADRM CC(C)C1(O)CN(CC(=O)[O-])C1 84376677 573863833 /nfs/dbraw/zinc/86/38/33/573863833.db2.gz DJAYHIBGRXNZRW-UHFFFAOYSA-N -1 0 173.212 -0.226 20 0 ABADRM C=C=CCNC(=O)CC(=O)[O-] 1588651735 983775571 /nfs/dbraw/zinc/77/55/71/983775571.db2.gz UZJHVHUBHKHAOC-UHFFFAOYSA-N -1 0 155.153 -0.082 20 0 ABADRM CC[C@@H](CO)NC(=O)CC(=O)[O-] 50917808 573888526 /nfs/dbraw/zinc/88/85/26/573888526.db2.gz FBNZROFNMCZIMT-YFKPBYRVSA-N -1 0 175.184 -0.652 20 0 ABADRM CC[C@H](CO)NC(=O)CC(=O)[O-] 50917810 573889130 /nfs/dbraw/zinc/88/91/30/573889130.db2.gz FBNZROFNMCZIMT-RXMQYKEDSA-N -1 0 175.184 -0.652 20 0 ABADRM C=CC(=O)N1C[C@@H](C(=O)[O-])O[C@H](C)C1 1588656046 983781395 /nfs/dbraw/zinc/78/13/95/983781395.db2.gz BOPVVADBHYKUCW-RQJHMYQMSA-N -1 0 199.206 -0.127 20 0 ABADRM C=CC(=O)NC[C@H](F)C(=O)[O-] 1588656171 983782055 /nfs/dbraw/zinc/78/20/55/983782055.db2.gz GNZAUNDJBHLSFP-BYPYZUCNSA-N -1 0 161.132 -0.289 20 0 ABADRM Cc1cc(=O)n(-c2nnc[nH]2)[n-]1 238190545 573899526 /nfs/dbraw/zinc/89/95/26/573899526.db2.gz ZLYUPJHGKOMFAL-UHFFFAOYSA-N -1 0 165.156 -0.083 20 0 ABADRM Cc1nnc([N-]S(C)(=O)=O)o1 235810778 573930813 /nfs/dbraw/zinc/93/08/13/573930813.db2.gz ILBJWIPSJWYJHV-UHFFFAOYSA-N -1 0 177.185 -0.250 20 0 ABADRM C[C@H](C(=O)[O-])N1CCn2cnnc2C1 81536783 573948336 /nfs/dbraw/zinc/94/83/36/573948336.db2.gz YNMCNELIXBKHKN-ZCFIWIBFSA-N -1 0 196.210 -0.433 20 0 ABADRM O=C([O-])CCN1CCn2cnnc2C1 81547010 573948514 /nfs/dbraw/zinc/94/85/14/573948514.db2.gz XBSFEVPQMFIXTH-UHFFFAOYSA-N -1 0 196.210 -0.432 20 0 ABADRM C[C@@H](C(=O)[O-])N1CCn2cnnc2C1 81536778 573950358 /nfs/dbraw/zinc/95/03/58/573950358.db2.gz YNMCNELIXBKHKN-LURJTMIESA-N -1 0 196.210 -0.433 20 0 ABADRM O=C([O-])CN1CCn2cnnc2C1 81536834 573950547 /nfs/dbraw/zinc/95/05/47/573950547.db2.gz FQHWQKDCYVRCPD-UHFFFAOYSA-N -1 0 182.183 -0.822 20 0 ABADRM O=CN[C@@H](C(=O)[O-])C1CCC1 87585505 573958225 /nfs/dbraw/zinc/95/82/25/573958225.db2.gz QTSZBLYMGBVHTD-ZCFIWIBFSA-N -1 0 157.169 -0.014 20 0 ABADRM O=C([O-])C1(CCO)COC1 257913081 573962047 /nfs/dbraw/zinc/96/20/47/573962047.db2.gz ARYKZZXAZXQPJO-UHFFFAOYSA-N -1 0 146.142 -0.530 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)Cc1nnnn1C 308881499 573986750 /nfs/dbraw/zinc/98/67/50/573986750.db2.gz UNMDWAURDBHZRE-YFKPBYRVSA-N -1 0 199.214 -0.885 20 0 ABADRM C[C@H](NC(=O)c1cn(C)nn1)C(=O)[O-] 82258767 573996171 /nfs/dbraw/zinc/99/61/71/573996171.db2.gz LWWZQPBEQZTDHB-BYPYZUCNSA-N -1 0 198.182 -0.982 20 0 ABADRM Cn1cc(C(=O)NCCC(=O)[O-])nn1 82258769 573997364 /nfs/dbraw/zinc/99/73/64/573997364.db2.gz RCAFCALEDFQLGB-UHFFFAOYSA-N -1 0 198.182 -0.980 20 0 ABADRM C[C@@H](NC(=O)c1cn(C)nn1)C(=O)[O-] 82258768 573998705 /nfs/dbraw/zinc/99/87/05/573998705.db2.gz LWWZQPBEQZTDHB-SCSAIBSYSA-N -1 0 198.182 -0.982 20 0 ABADRM Cn1cncc1CN1CC(C(=O)[O-])C1 85182696 574000068 /nfs/dbraw/zinc/00/00/68/574000068.db2.gz ACKWXFPVYMOIJT-UHFFFAOYSA-N -1 0 195.222 -0.064 20 0 ABADRM CNC(=O)C[N-]C(=O)C(F)(F)F 82277831 574003380 /nfs/dbraw/zinc/00/33/80/574003380.db2.gz APTLZNJKVGSDKR-UHFFFAOYSA-N -1 0 184.117 -0.589 20 0 ABADRM O=C([O-])[C@H]1CN(CCF)CCO1 87776316 574031477 /nfs/dbraw/zinc/03/14/77/574031477.db2.gz QLGFATBMFJCMSI-ZCFIWIBFSA-N -1 0 177.175 -0.259 20 0 ABADRM CN(CCF)CC(=O)[O-] 87776259 574030786 /nfs/dbraw/zinc/03/07/86/574030786.db2.gz CYZCYASMAXFZMH-UHFFFAOYSA-N -1 0 135.138 -0.028 20 0 ABADRM O=C([O-])[C@@H]1COCCN1CCF 87776398 574031065 /nfs/dbraw/zinc/03/10/65/574031065.db2.gz LTNZOKWBTSNLRI-LURJTMIESA-N -1 0 177.175 -0.259 20 0 ABADRM O=CN[C@@H](CCF)C(=O)[O-] 87775621 574031388 /nfs/dbraw/zinc/03/13/88/574031388.db2.gz CLSKMZIHFXOZMJ-BYPYZUCNSA-N -1 0 149.121 -0.455 20 0 ABADRM O=C([O-])CC(=O)N[C@@H]1CCOC1 87789674 574035768 /nfs/dbraw/zinc/03/57/68/574035768.db2.gz VTHDRGVRFASKPT-RXMQYKEDSA-N -1 0 173.168 -0.634 20 0 ABADRM O=C([O-])CC(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 87792356 574036166 /nfs/dbraw/zinc/03/61/66/574036166.db2.gz ZYHFDLHEXNZKRD-QYNIQEEDSA-N -1 0 199.206 -0.103 20 0 ABADRM CCC(=O)[N-]S(=O)(=O)N(C)C 113106284 574045506 /nfs/dbraw/zinc/04/55/06/574045506.db2.gz SHCPAIOYHYDRKL-UHFFFAOYSA-N -1 0 180.229 -0.681 20 0 ABADRM C=C/C=C\CC(=O)N[C@@H](CO)C(=O)[O-] 1588720159 983964498 /nfs/dbraw/zinc/96/44/98/983964498.db2.gz LPXRMTBSAHIXSY-AVALRIAPSA-N -1 0 199.206 -0.320 20 0 ABADRM C=C/C=C/CC(=O)N[C@@H](CO)C(=O)[O-] 1588720162 983964714 /nfs/dbraw/zinc/96/47/14/983964714.db2.gz LPXRMTBSAHIXSY-SDLBARTOSA-N -1 0 199.206 -0.320 20 0 ABADRM C=C/C=C\CC(=O)N[C@H](CO)C(=O)[O-] 1588720160 983964748 /nfs/dbraw/zinc/96/47/48/983964748.db2.gz LPXRMTBSAHIXSY-KFOINNEUSA-N -1 0 199.206 -0.320 20 0 ABADRM C=C/C=C/CC(=O)N[C@H](CO)C(=O)[O-] 1588720161 983964793 /nfs/dbraw/zinc/96/47/93/983964793.db2.gz LPXRMTBSAHIXSY-KGGZQZJCSA-N -1 0 199.206 -0.320 20 0 ABADRM CCNC(=O)NC[C@H](F)C(=O)[O-] 1596470744 984193395 /nfs/dbraw/zinc/19/33/95/984193395.db2.gz GCPARTHHUUDAEM-BYPYZUCNSA-N -1 0 178.163 -0.272 20 0 ABADRM C[C@H](C(=O)[O-])N(C)c1ccnc(N)n1 1599886493 984642666 /nfs/dbraw/zinc/64/26/66/984642666.db2.gz GTLXDRXJUVMXCT-RXMQYKEDSA-N -1 0 196.210 -0.032 20 0 ABADRM C/C(=C/CNC(=O)CCO)C(=O)[O-] 1588966691 984762135 /nfs/dbraw/zinc/76/21/35/984762135.db2.gz JAMZRWGDXDFDKC-KXFIGUGUSA-N -1 0 187.195 -0.484 20 0 ABADRM C/C(=C\CNC(=O)CCO)C(=O)[O-] 1588966692 984762423 /nfs/dbraw/zinc/76/24/23/984762423.db2.gz JAMZRWGDXDFDKC-QHHAFSJGSA-N -1 0 187.195 -0.484 20 0 ABADRM C[C@H](O)C(=O)N(C)C(C)(C)C(=O)[O-] 1599903085 984876339 /nfs/dbraw/zinc/87/63/39/984876339.db2.gz ZCNCMHVQCBONOH-YFKPBYRVSA-N -1 0 189.211 -0.311 20 0 ABADRM C[C@H](O)C(=O)N[C@@H](CCF)C(=O)[O-] 1599903307 984881591 /nfs/dbraw/zinc/88/15/91/984881591.db2.gz CXPPNEBWIRYYMD-WHFBIAKZSA-N -1 0 193.174 -0.704 20 0 ABADRM C[C@H](O)C(=O)N[C@H](CCF)C(=O)[O-] 1599903306 984882089 /nfs/dbraw/zinc/88/20/89/984882089.db2.gz CXPPNEBWIRYYMD-CRCLSJGQSA-N -1 0 193.174 -0.704 20 0 ABADRM C[C@H](O)C(=O)NC[C@H]1C[C@H]1C(=O)[O-] 1599903508 984888495 /nfs/dbraw/zinc/88/84/95/984888495.db2.gz MYVGVKXCVCWCHP-KVQBGUIXSA-N -1 0 187.195 -0.796 20 0 ABADRM C[C@H](O)C(=O)N1CC[C@@H]1C(=O)[O-] 1599903648 984891464 /nfs/dbraw/zinc/89/14/64/984891464.db2.gz XBUXXJUWPMXMJA-CRCLSJGQSA-N -1 0 173.168 -0.947 20 0 ABADRM C[C@H](O)C(=O)N1CC[C@H]1C(=O)[O-] 1599903649 984891631 /nfs/dbraw/zinc/89/16/31/984891631.db2.gz XBUXXJUWPMXMJA-WHFBIAKZSA-N -1 0 173.168 -0.947 20 0 ABADRM C[C@H](OC(=O)CCC(N)=O)C(=O)[O-] 1599903746 984893906 /nfs/dbraw/zinc/89/39/06/984893906.db2.gz GABUCVMAKOCVHO-BYPYZUCNSA-N -1 0 189.167 -0.732 20 0 ABADRM C/C(=C\Cn1nnn(C)c1=O)C(=O)[O-] 1588995799 984927877 /nfs/dbraw/zinc/92/78/77/984927877.db2.gz SBFAGGJGZPGZCC-HWKANZROSA-N -1 0 198.182 -0.992 20 0 ABADRM C/C(=C/Cn1nnn(C)c1=O)C(=O)[O-] 1588995800 984927919 /nfs/dbraw/zinc/92/79/19/984927919.db2.gz SBFAGGJGZPGZCC-HYXAFXHYSA-N -1 0 198.182 -0.992 20 0 ABADRM CC(=O)C[C@@H](C)NC(=O)CC(=O)[O-] 1589029812 985055269 /nfs/dbraw/zinc/05/52/69/985055269.db2.gz MOUBDPOLVSBMMI-RXMQYKEDSA-N -1 0 187.195 -0.055 20 0 ABADRM CC(=O)C[C@H](C)NC(=O)CC(=O)[O-] 1589029813 985055613 /nfs/dbraw/zinc/05/56/13/985055613.db2.gz MOUBDPOLVSBMMI-YFKPBYRVSA-N -1 0 187.195 -0.055 20 0 ABADRM CC(=O)CN1CCOC[C@@H]1C(=O)[O-] 1589040987 985096473 /nfs/dbraw/zinc/09/64/73/985096473.db2.gz KUAGGHRHEIGJCA-SSDOTTSWSA-N -1 0 187.195 -0.639 20 0 ABADRM CC(=O)CN1CCOC[C@H]1C(=O)[O-] 1589040988 985096853 /nfs/dbraw/zinc/09/68/53/985096853.db2.gz KUAGGHRHEIGJCA-ZETCQYMHSA-N -1 0 187.195 -0.639 20 0 ABADRM CC(=O)Cn1cnc(C(=O)[O-])cc1=O 1589041028 985097403 /nfs/dbraw/zinc/09/74/03/985097403.db2.gz BAZHUFZVXUBHLQ-UHFFFAOYSA-N -1 0 196.162 -0.470 20 0 ABADRM CC(=O)Cn1cc(CC(=O)[O-])nn1 1589041153 985099008 /nfs/dbraw/zinc/09/90/08/985099008.db2.gz DGARFZQCRQKIRW-UHFFFAOYSA-N -1 0 183.167 -0.506 20 0 ABADRM CC(=O)Cn1nnc(CCC(=O)[O-])n1 1589041209 985100021 /nfs/dbraw/zinc/10/00/21/985100021.db2.gz GFIZCDJLGRUKNZ-UHFFFAOYSA-N -1 0 198.182 -0.721 20 0 ABADRM CC(=O)CN1C[C@H](O)C[C@@H]1C(=O)[O-] 1589041359 985102845 /nfs/dbraw/zinc/10/28/45/985102845.db2.gz UPYQTNPYIJRNHV-RNFRBKRXSA-N -1 0 187.195 -0.905 20 0 ABADRM CC(=O)N1C[C@H](C)O[C@H](C(=O)[O-])C1 1589093632 985286722 /nfs/dbraw/zinc/28/67/22/985286722.db2.gz GDHGKDZDTLSKCV-FSPLSTOPSA-N -1 0 187.195 -0.293 20 0 ABADRM CC(=O)N[C@H](C(=O)[O-])c1ccn(C)n1 1589104007 985324643 /nfs/dbraw/zinc/32/46/43/985324643.db2.gz OCTVURNZKXMCFT-ZETCQYMHSA-N -1 0 197.194 -0.318 20 0 ABADRM CC(=O)N[C@@H](C(=O)[O-])c1ccn(C)n1 1589104006 985324845 /nfs/dbraw/zinc/32/48/45/985324845.db2.gz OCTVURNZKXMCFT-SSDOTTSWSA-N -1 0 197.194 -0.318 20 0 ABADRM CC(=O)N[C@H](CF)C(=O)[O-] 1589115277 985364787 /nfs/dbraw/zinc/36/47/87/985364787.db2.gz IOGMRZXPTDCCBW-SCSAIBSYSA-N -1 0 149.121 -0.455 20 0 ABADRM CC(=O)N[C@@H](CF)C(=O)[O-] 1589115274 985365336 /nfs/dbraw/zinc/36/53/36/985365336.db2.gz IOGMRZXPTDCCBW-BYPYZUCNSA-N -1 0 149.121 -0.455 20 0 ABADRM C[C@H]1[C@@H](O)CCN1C(=O)CC(=O)[O-] 1599935464 985386700 /nfs/dbraw/zinc/38/67/00/985386700.db2.gz HVMHCPWSIPASBA-WDSKDSINSA-N -1 0 187.195 -0.557 20 0 ABADRM Cc1[nH][nH]c(=O)c1NC(=O)CC(=O)[O-] 1599939642 985438482 /nfs/dbraw/zinc/43/84/82/985438482.db2.gz NROMZFRWPHOWRE-UHFFFAOYSA-N -1 0 199.166 -0.163 20 0 ABADRM CC(=O)NOCC1(C(=O)[O-])CC1 1589150440 985472159 /nfs/dbraw/zinc/47/21/59/985472159.db2.gz QZGUEIXHWBBBET-UHFFFAOYSA-N -1 0 173.168 -0.081 20 0 ABADRM CC(=O)N[C@H]1CC[C@H]1C(=O)[O-] 1589166555 985515242 /nfs/dbraw/zinc/51/52/42/985515242.db2.gz VJYDQDUOLNECHD-RITPCOANSA-N -1 0 157.169 -0.014 20 0 ABADRM CCOCC(=O)NC[C@H](F)C(=O)[O-] 1596860361 985624747 /nfs/dbraw/zinc/62/47/47/985624747.db2.gz BWPOPEANVDSJOE-YFKPBYRVSA-N -1 0 193.174 -0.438 20 0 ABADRM CCOCC(=O)N[C@H](CF)C(=O)[O-] 1596862526 985644442 /nfs/dbraw/zinc/64/44/42/985644442.db2.gz WSBIIGJEUMDEGH-RXMQYKEDSA-N -1 0 193.174 -0.438 20 0 ABADRM CCOCC(=O)N[C@@H](CF)C(=O)[O-] 1596862527 985644501 /nfs/dbraw/zinc/64/45/01/985644501.db2.gz WSBIIGJEUMDEGH-YFKPBYRVSA-N -1 0 193.174 -0.438 20 0 ABADRM CC(=O)OCC(=O)C1(C(=O)[O-])CC1 1589225208 985753478 /nfs/dbraw/zinc/75/34/78/985753478.db2.gz UGXRYEMNPDCYFK-UHFFFAOYSA-N -1 0 186.163 -0.017 20 0 ABADRM CC(=O)OCC(=O)NCCC(=O)[O-] 1589225437 985756187 /nfs/dbraw/zinc/75/61/87/985756187.db2.gz XFCBMACNMLXGKL-UHFFFAOYSA-N -1 0 189.167 -0.860 20 0 ABADRM CC(=O)OCCCC(=O)C(=O)[O-] 1589228131 985759306 /nfs/dbraw/zinc/75/93/06/985759306.db2.gz DHUMVBWHLOXTJD-UHFFFAOYSA-N -1 0 174.152 -0.017 20 0 ABADRM Cc1cn(CCO)cc1-c1nn[n-]n1 826317057 1450023649 /nfs/dbraw/zinc/02/36/49/1450023649.db2.gz LAEJXNXXRKJKRX-UHFFFAOYSA-N -1 0 193.210 -0.031 20 0 ABADRM CCOCc1cn(CC(=O)[O-])nn1 1596950741 986114401 /nfs/dbraw/zinc/11/44/01/986114401.db2.gz MKHJMSUQZRISJR-UHFFFAOYSA-N -1 0 185.183 -0.101 20 0 ABADRM CCOCn1cnc(C(=O)[O-])cc1=O 1596959653 986151036 /nfs/dbraw/zinc/15/10/36/986151036.db2.gz UAHINYUPELKFTA-UHFFFAOYSA-N -1 0 198.178 -0.065 20 0 ABADRM CC(C)(C)OCC(=O)Nc1nn[n-]n1 679235270 1450245882 /nfs/dbraw/zinc/24/58/82/1450245882.db2.gz ZIPLEWOXRJCVIA-UHFFFAOYSA-N -1 0 199.214 -0.047 20 0 ABADRM OCCCOCc1nn[n-]n1 1119607030 1450253155 /nfs/dbraw/zinc/25/31/55/1450253155.db2.gz RJYIBPWSMLMSDF-UHFFFAOYSA-N -1 0 158.161 -0.901 20 0 ABADRM CC(C)C(=O)N(C)c1nn[n-]n1 1119429669 1450311146 /nfs/dbraw/zinc/31/11/46/1450311146.db2.gz FCHPILWQJMCPFS-UHFFFAOYSA-N -1 0 169.188 -0.182 20 0 ABADRM C/C=C(/C)C(=O)N1CC(O)(C(=O)[O-])C1 1594673439 986992701 /nfs/dbraw/zinc/99/27/01/986992701.db2.gz HNQZLRFRJFNHGP-UTCJRWHESA-N -1 0 199.206 -0.390 20 0 ABADRM C/C=C(\C)C(=O)N1CC(O)(C(=O)[O-])C1 1594673630 986992755 /nfs/dbraw/zinc/99/27/55/986992755.db2.gz HNQZLRFRJFNHGP-ZZXKWVIFSA-N -1 0 199.206 -0.390 20 0 ABADRM C/C=C\C(=O)N[C@H]1CCO[C@H]1C(=O)[O-] 1594680438 987020821 /nfs/dbraw/zinc/02/08/21/987020821.db2.gz BMFMPYIWUGQORX-IAZKRXEQSA-N -1 0 199.206 -0.079 20 0 ABADRM C/C=C/C(=O)N[C@]1(C(=O)[O-])C[C@H](O)C1 1594681255 987023595 /nfs/dbraw/zinc/02/35/95/987023595.db2.gz FYVLXQAJHIPMQF-CVMMJYRASA-N -1 0 199.206 -0.343 20 0 ABADRM C/C=C\C(=O)N[C@]1(C(=O)[O-])C[C@H](O)C1 1594681256 987024051 /nfs/dbraw/zinc/02/40/51/987024051.db2.gz FYVLXQAJHIPMQF-FRSDQOTKSA-N -1 0 199.206 -0.343 20 0 ABADRM C/C=C/[C@@H](O)C(=O)N[C@H](C)C(=O)[O-] 1594682487 987030060 /nfs/dbraw/zinc/03/00/60/987030060.db2.gz PUCTVBVKQSTNFG-BYVKAKODSA-N -1 0 187.195 -0.487 20 0 ABADRM C/C=C\[C@H](O)C(=O)N[C@H](C)C(=O)[O-] 1594682488 987030072 /nfs/dbraw/zinc/03/00/72/987030072.db2.gz PUCTVBVKQSTNFG-KJGOGWGYSA-N -1 0 187.195 -0.487 20 0 ABADRM C/C=C\[C@@H](O)C(=O)N[C@H](C)C(=O)[O-] 1594682482 987030170 /nfs/dbraw/zinc/03/01/70/987030170.db2.gz PUCTVBVKQSTNFG-BIVJQQCZSA-N -1 0 187.195 -0.487 20 0 ABADRM C/C=C/[C@H](O)C(=O)N[C@H](C)C(=O)[O-] 1594682490 987030703 /nfs/dbraw/zinc/03/07/03/987030703.db2.gz PUCTVBVKQSTNFG-ZRKSVAJOSA-N -1 0 187.195 -0.487 20 0 ABADRM C[C@H](C(=O)[O-])N1CC(=O)N(C2CC2)C1 1589487127 987042565 /nfs/dbraw/zinc/04/25/65/987042565.db2.gz RHOGBJXMWWCFKW-ZCFIWIBFSA-N -1 0 198.222 -0.276 20 0 ABADRM C[C@@H](C(=O)[O-])N1CC(=O)N(C2CC2)C1 1589487126 987042623 /nfs/dbraw/zinc/04/26/23/987042623.db2.gz RHOGBJXMWWCFKW-LURJTMIESA-N -1 0 198.222 -0.276 20 0 ABADRM C[C@H](C(=O)[O-])N1CN(C)C(=O)[C@H]1C 1589493526 987067738 /nfs/dbraw/zinc/06/77/38/987067738.db2.gz CSWFRYHRWILOMG-PHDIDXHHSA-N -1 0 186.211 -0.421 20 0 ABADRM C[C@H]1C(=O)N(C)CN1[C@H](C)C(=O)[O-] 1589493521 987068019 /nfs/dbraw/zinc/06/80/19/987068019.db2.gz CSWFRYHRWILOMG-NTSWFWBYSA-N -1 0 186.211 -0.421 20 0 ABADRM C[C@@H](C(=O)[O-])N1CN(C)C(=O)[C@H]1C 1589493529 987068039 /nfs/dbraw/zinc/06/80/39/987068039.db2.gz CSWFRYHRWILOMG-RITPCOANSA-N -1 0 186.211 -0.421 20 0 ABADRM C[C@@H](C(=O)[O-])N1CN(C)C(=O)[C@@H]1C 1589493530 987068216 /nfs/dbraw/zinc/06/82/16/987068216.db2.gz CSWFRYHRWILOMG-WDSKDSINSA-N -1 0 186.211 -0.421 20 0 ABADRM CCC(=O)N[C@@H](CF)C(=O)[O-] 1594708179 987165034 /nfs/dbraw/zinc/16/50/34/987165034.db2.gz QSVVRKHHZNKPHD-BYPYZUCNSA-N -1 0 163.148 -0.065 20 0 ABADRM CCC(=O)N[C@H](CF)C(=O)[O-] 1594708180 987165343 /nfs/dbraw/zinc/16/53/43/987165343.db2.gz QSVVRKHHZNKPHD-SCSAIBSYSA-N -1 0 163.148 -0.065 20 0 ABADRM CCC(=O)c1cn(CC(=O)[O-])nn1 1594721939 987207345 /nfs/dbraw/zinc/20/73/45/987207345.db2.gz BPTDZGKYGSXLKU-UHFFFAOYSA-N -1 0 183.167 -0.045 20 0 ABADRM CC(C)(C(=O)[O-])C(=O)Cn1ccnn1 1589588840 987388071 /nfs/dbraw/zinc/38/80/71/987388071.db2.gz LRPWGOJBEXMOMO-UHFFFAOYSA-N -1 0 197.194 -0.042 20 0 ABADRM CCc1nc(NC(=O)CC(=O)[O-])n[nH]1 1597644071 988647320 /nfs/dbraw/zinc/64/73/20/988647320.db2.gz DPZGEASCUINMAR-UHFFFAOYSA-N -1 0 198.182 -0.220 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)Cc1cnon1 1599830678 988669359 /nfs/dbraw/zinc/66/93/59/988669359.db2.gz SYAQBYFGCADVLQ-YFKPBYRVSA-N -1 0 185.183 -0.026 20 0 ABADRM C[C@@H](C(=O)[O-])N(C)c1ncnc(N)n1 1599831587 988683603 /nfs/dbraw/zinc/68/36/03/988683603.db2.gz HNWSAMFUECUKLU-BYPYZUCNSA-N -1 0 197.198 -0.637 20 0 ABADRM C[C@@H]([NH3+])C(=O)N[C@H]1CC[C@H]1C(=O)[O-] 1599837890 988773577 /nfs/dbraw/zinc/77/35/77/988773577.db2.gz YXJGIDOPXYQRBC-PBXRRBTRSA-N -1 0 186.211 -0.687 20 0 ABADRM C[C@@H](O)C(=O)N1CC[C@@H]1C(=O)[O-] 1599842203 988861203 /nfs/dbraw/zinc/86/12/03/988861203.db2.gz XBUXXJUWPMXMJA-RFZPGFLSSA-N -1 0 173.168 -0.947 20 0 ABADRM C[C@@H](O)C(=O)N1CC[C@H]1C(=O)[O-] 1599842204 988861640 /nfs/dbraw/zinc/86/16/40/988861640.db2.gz XBUXXJUWPMXMJA-UHNVWZDZSA-N -1 0 173.168 -0.947 20 0 ABADRM CCc1nc[nH]c1C(=O)NCC(=O)[O-] 1597697609 988909878 /nfs/dbraw/zinc/90/98/78/988909878.db2.gz IDMJUKAMHYEDLX-UHFFFAOYSA-N -1 0 197.194 -0.214 20 0 ABADRM C[C@@H]1CN(C(=O)CO)C[C@H]1C(=O)[O-] 1599853834 989056135 /nfs/dbraw/zinc/05/61/35/989056135.db2.gz PIKIGCOKJRTPCE-PHDIDXHHSA-N -1 0 187.195 -0.842 20 0 ABADRM C[C@@H]1C[C@H](C(N)=O)O[C@H]1C(=O)[O-] 1599879696 989467552 /nfs/dbraw/zinc/46/75/52/989467552.db2.gz BVQNZUGTFWUMMU-UOWFLXDJSA-N -1 0 173.168 -0.650 20 0 ABADRM CCN(CCC(=O)[O-])C(=O)COC 48631559 486731051 /nfs/dbraw/zinc/73/10/51/486731051.db2.gz BXONHXBFZSQCIE-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM COCC(=O)N(C)CCC(=O)[O-] 48631557 486730493 /nfs/dbraw/zinc/73/04/93/486730493.db2.gz WPMDSBRRPRFYER-UHFFFAOYSA-N -1 0 175.184 -0.434 20 0 ABADRM CCN(CC(=O)[O-])C(=O)COC 48631558 486730755 /nfs/dbraw/zinc/73/07/55/486730755.db2.gz BQLAXEZNCRADJS-UHFFFAOYSA-N -1 0 175.184 -0.434 20 0 ABADRM COCC(=O)N(CC(=O)[O-])C(C)C 48631540 486730886 /nfs/dbraw/zinc/73/08/86/486730886.db2.gz XGBGERXXBSOJAJ-UHFFFAOYSA-N -1 0 189.211 -0.046 20 0 ABADRM CCC(=O)N(CCOC)CC(=O)[O-] 49606086 486734399 /nfs/dbraw/zinc/73/43/99/486734399.db2.gz HHDLNCBSGFSWFZ-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM CCN(CC(=O)[O-])C(=O)CCOC 53730928 486751593 /nfs/dbraw/zinc/75/15/93/486751593.db2.gz MWAIVJWRNZWQHU-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM COCCC(=O)N(C)CCC(=O)[O-] 53730926 486752141 /nfs/dbraw/zinc/75/21/41/486752141.db2.gz GVPKMTWVWDQYNH-UHFFFAOYSA-N -1 0 189.211 -0.044 20 0 ABADRM CCS(=O)(=O)N(C)[C@@H](C)C(=O)[O-] 54053397 486752951 /nfs/dbraw/zinc/75/29/51/486752951.db2.gz KVUDIEHHBIMYCU-YFKPBYRVSA-N -1 0 195.240 -0.259 20 0 ABADRM CCOCC(=O)N(C)[C@H](C)C(=O)[O-] 54051233 486753080 /nfs/dbraw/zinc/75/30/80/486753080.db2.gz LPQLRRMXVVZEIN-ZCFIWIBFSA-N -1 0 189.211 -0.046 20 0 ABADRM CCS(=O)(=O)N(C)[C@H](C)C(=O)[O-] 54053398 486753093 /nfs/dbraw/zinc/75/30/93/486753093.db2.gz KVUDIEHHBIMYCU-RXMQYKEDSA-N -1 0 195.240 -0.259 20 0 ABADRM COCCC(=O)N(C)[C@H](C)C(=O)[O-] 54052851 486753710 /nfs/dbraw/zinc/75/37/10/486753710.db2.gz WSONWEADYFLXPR-ZCFIWIBFSA-N -1 0 189.211 -0.046 20 0 ABADRM CN(Cc1n[nH]c(=O)[n-]1)C1(CO)CC1 671727528 486754575 /nfs/dbraw/zinc/75/45/75/486754575.db2.gz RRYXSZFFPLBYEW-UHFFFAOYSA-N -1 0 198.226 -0.533 20 0 ABADRM C[C@H](CNS(C)(=O)=O)C(=O)[O-] 54333770 486755345 /nfs/dbraw/zinc/75/53/45/486755345.db2.gz DPNMNXFBEDJRCW-SCSAIBSYSA-N -1 0 181.213 -0.744 20 0 ABADRM COCC(=O)NC[C@@H](C)C(=O)[O-] 54309435 486755497 /nfs/dbraw/zinc/75/54/97/486755497.db2.gz POLARGYOZFSBFR-RXMQYKEDSA-N -1 0 175.184 -0.530 20 0 ABADRM CCS(=O)(=O)NC[C@H](C)C(=O)[O-] 54333784 486755528 /nfs/dbraw/zinc/75/55/28/486755528.db2.gz SUHYEGXJOUQLQU-YFKPBYRVSA-N -1 0 195.240 -0.354 20 0 ABADRM CCS(=O)(=O)NC[C@@H](C)C(=O)[O-] 54333783 486755546 /nfs/dbraw/zinc/75/55/46/486755546.db2.gz SUHYEGXJOUQLQU-RXMQYKEDSA-N -1 0 195.240 -0.354 20 0 ABADRM COCCC(=O)NC[C@H](C)C(=O)[O-] 54333534 486755663 /nfs/dbraw/zinc/75/56/63/486755663.db2.gz GSCIOWSVPQJXHQ-LURJTMIESA-N -1 0 189.211 -0.140 20 0 ABADRM COCCC(=O)NC[C@@H](C)C(=O)[O-] 54333535 486755738 /nfs/dbraw/zinc/75/57/38/486755738.db2.gz GSCIOWSVPQJXHQ-ZCFIWIBFSA-N -1 0 189.211 -0.140 20 0 ABADRM CCOCC(=O)NC[C@@H](C)C(=O)[O-] 54309744 486755942 /nfs/dbraw/zinc/75/59/42/486755942.db2.gz ROCLQNNHHZKHCW-ZCFIWIBFSA-N -1 0 189.211 -0.140 20 0 ABADRM COCC(=O)NC[C@H](C)C(=O)[O-] 54309434 486755995 /nfs/dbraw/zinc/75/59/95/486755995.db2.gz POLARGYOZFSBFR-YFKPBYRVSA-N -1 0 175.184 -0.530 20 0 ABADRM CCOCC(=O)NC[C@H](C)C(=O)[O-] 54309745 486756012 /nfs/dbraw/zinc/75/60/12/486756012.db2.gz ROCLQNNHHZKHCW-LURJTMIESA-N -1 0 189.211 -0.140 20 0 ABADRM C[C@H](CNC(=O)N(C)C)C(=O)[O-] 54335899 486756015 /nfs/dbraw/zinc/75/60/15/486756015.db2.gz GMIQLCGTXGZOKM-RXMQYKEDSA-N -1 0 174.200 -0.022 20 0 ABADRM COCC(=O)N[C@H](C(=O)[O-])C1CC1 54499959 486758751 /nfs/dbraw/zinc/75/87/51/486758751.db2.gz YJXSINUFKMQEIO-ZETCQYMHSA-N -1 0 187.195 -0.388 20 0 ABADRM COCC(=O)N[C@@H](C(=O)[O-])C1CC1 54499961 486759036 /nfs/dbraw/zinc/75/90/36/486759036.db2.gz YJXSINUFKMQEIO-SSDOTTSWSA-N -1 0 187.195 -0.388 20 0 ABADRM O=C([O-])C(=O)NCCCCCO 58844363 486761186 /nfs/dbraw/zinc/76/11/86/486761186.db2.gz HGPNHJZNWUQJDS-UHFFFAOYSA-N -1 0 175.184 -0.650 20 0 ABADRM COCCCN(C)C(=O)C(=O)[O-] 62028949 486764127 /nfs/dbraw/zinc/76/41/27/486764127.db2.gz WHHINNFRSZZQAL-UHFFFAOYSA-N -1 0 175.184 -0.434 20 0 ABADRM CN(Cc1nccn1C)C(=O)C(=O)[O-] 62329243 486766404 /nfs/dbraw/zinc/76/64/04/486766404.db2.gz VBBDUZNVQLGBIY-UHFFFAOYSA-N -1 0 197.194 -0.537 20 0 ABADRM CCCN(CC(=O)[O-])c1nnnn1C 62938628 486767835 /nfs/dbraw/zinc/76/78/35/486767835.db2.gz YJBUZBCTQLYKFB-UHFFFAOYSA-N -1 0 199.214 -0.489 20 0 ABADRM CS(=O)(=O)NCCCCC(=O)[O-] 69731869 486775704 /nfs/dbraw/zinc/77/57/04/486775704.db2.gz SJCBBGSYZDULFW-UHFFFAOYSA-N -1 0 195.240 -0.210 20 0 ABADRM Cn1nnnc1NCCCCC(=O)[O-] 69732006 486775930 /nfs/dbraw/zinc/77/59/30/486775930.db2.gz JWGYKHDJORZBKH-UHFFFAOYSA-N -1 0 199.214 -0.123 20 0 ABADRM C[C@@H](CCC(=O)[O-])NS(C)(=O)=O 69838091 486776891 /nfs/dbraw/zinc/77/68/91/486776891.db2.gz CJVCDMJNUBXYKS-YFKPBYRVSA-N -1 0 195.240 -0.211 20 0 ABADRM C[C@H](CCC(=O)[O-])NS(C)(=O)=O 69838092 486776986 /nfs/dbraw/zinc/77/69/86/486776986.db2.gz CJVCDMJNUBXYKS-RXMQYKEDSA-N -1 0 195.240 -0.211 20 0 ABADRM Cc1cc(C(=O)N(C)CC(=O)[O-])[nH]n1 69906501 486778466 /nfs/dbraw/zinc/77/84/66/486778466.db2.gz ATBOBVWZUJAKJE-UHFFFAOYSA-N -1 0 197.194 -0.125 20 0 ABADRM Cc1cc(C(=O)NCC(=O)[O-])[nH]n1 69906494 486778718 /nfs/dbraw/zinc/77/87/18/486778718.db2.gz PBAXYBXOOTVPNW-UHFFFAOYSA-N -1 0 183.167 -0.467 20 0 ABADRM Cc1cc(C(=O)NCCC(=O)[O-])[nH]n1 69906495 486779143 /nfs/dbraw/zinc/77/91/43/486779143.db2.gz JIXCDIXSWKXMDV-UHFFFAOYSA-N -1 0 197.194 -0.077 20 0 ABADRM C[C@@H]1C[C@@H]1C(=O)NCc1n[nH]c(=O)[n-]1 673918986 486780851 /nfs/dbraw/zinc/78/08/51/486780851.db2.gz LAJZSBYHEXKHDF-UHNVWZDZSA-N -1 0 196.210 -0.218 20 0 ABADRM C[C@H]1C[C@@H]1C(=O)NCc1n[nH]c(=O)[n-]1 673918987 486780911 /nfs/dbraw/zinc/78/09/11/486780911.db2.gz LAJZSBYHEXKHDF-WHFBIAKZSA-N -1 0 196.210 -0.218 20 0 ABADRM O=C(NCc1n[nH]c(=O)[n-]1)C1CCC1 673919278 486780919 /nfs/dbraw/zinc/78/09/19/486780919.db2.gz NGSOEZDAZAJPPI-UHFFFAOYSA-N -1 0 196.210 -0.073 20 0 ABADRM C[C@@H]1C[C@H]1C(=O)NCc1n[nH]c(=O)[n-]1 673918984 486780955 /nfs/dbraw/zinc/78/09/55/486780955.db2.gz LAJZSBYHEXKHDF-RFZPGFLSSA-N -1 0 196.210 -0.218 20 0 ABADRM C[C@H]1C[C@H]1C(=O)NCc1n[nH]c(=O)[n-]1 673918983 486781076 /nfs/dbraw/zinc/78/10/76/486781076.db2.gz LAJZSBYHEXKHDF-CRCLSJGQSA-N -1 0 196.210 -0.218 20 0 ABADRM O=C(CC1CC1)NCc1n[nH]c(=O)[n-]1 673949659 486783469 /nfs/dbraw/zinc/78/34/69/486783469.db2.gz RYMUYQJKYRXKRJ-UHFFFAOYSA-N -1 0 196.210 -0.073 20 0 ABADRM CC[C@@H](COC)NC(=O)C(=O)[O-] 70659721 486792571 /nfs/dbraw/zinc/79/25/71/486792571.db2.gz ZZAYKAXQOPXNNR-YFKPBYRVSA-N -1 0 175.184 -0.388 20 0 ABADRM CC[C@H](COC)NC(=O)C(=O)[O-] 70659722 486792577 /nfs/dbraw/zinc/79/25/77/486792577.db2.gz ZZAYKAXQOPXNNR-RXMQYKEDSA-N -1 0 175.184 -0.388 20 0 ABADRM C[C@H](CNC(=O)c1cn[nH]n1)C(=O)[O-] 70842132 486796154 /nfs/dbraw/zinc/79/61/54/486796154.db2.gz FVZJWUBNDIJWIJ-SCSAIBSYSA-N -1 0 198.182 -0.745 20 0 ABADRM CC[C@H](NC(=O)c1cn[nH]n1)C(=O)[O-] 70841909 486796228 /nfs/dbraw/zinc/79/62/28/486796228.db2.gz PFYTYDGUAHLEMX-BYPYZUCNSA-N -1 0 198.182 -0.602 20 0 ABADRM CC[C@@H](NC(=O)c1cn[nH]n1)C(=O)[O-] 70841918 486796304 /nfs/dbraw/zinc/79/63/04/486796304.db2.gz PFYTYDGUAHLEMX-SCSAIBSYSA-N -1 0 198.182 -0.602 20 0 ABADRM C[C@@H](CNC(=O)c1cn[nH]n1)C(=O)[O-] 70842121 486796401 /nfs/dbraw/zinc/79/64/01/486796401.db2.gz FVZJWUBNDIJWIJ-BYPYZUCNSA-N -1 0 198.182 -0.745 20 0 ABADRM C[C@H](NC(=O)c1cccnn1)C(=O)[O-] 82245656 486807485 /nfs/dbraw/zinc/80/74/85/486807485.db2.gz KRDHLXSSAPBBSD-YFKPBYRVSA-N -1 0 195.178 -0.321 20 0 ABADRM O=C([O-])CCNC(=O)c1cccnn1 82245681 486807778 /nfs/dbraw/zinc/80/77/78/486807778.db2.gz ICIONOADHFKIAE-UHFFFAOYSA-N -1 0 195.178 -0.319 20 0 ABADRM Cc1conc1C(=O)NCC(=O)[O-] 82242697 486807781 /nfs/dbraw/zinc/80/77/81/486807781.db2.gz AVHKGYSQAOJGHS-UHFFFAOYSA-N -1 0 184.151 -0.203 20 0 ABADRM Cc1cn(C)nc1C(=O)NCC(=O)[O-] 82243242 486807766 /nfs/dbraw/zinc/80/77/66/486807766.db2.gz WRDDUHQQDDADIY-UHFFFAOYSA-N -1 0 197.194 -0.457 20 0 ABADRM O=C([O-])CNC(=O)C[C@H]1CCCO1 82261371 486810022 /nfs/dbraw/zinc/81/00/22/486810022.db2.gz YIMPTMCJVLGMRI-ZCFIWIBFSA-N -1 0 187.195 -0.244 20 0 ABADRM C[C@H](NC(=O)c1ncn[nH]1)C(=O)[O-] 82504631 486813539 /nfs/dbraw/zinc/81/35/39/486813539.db2.gz DNVLBDVBJCHHLV-VKHMYHEASA-N -1 0 184.155 -0.992 20 0 ABADRM CC[C@H](NC(=O)c1ncn[nH]1)C(=O)[O-] 82504685 486813568 /nfs/dbraw/zinc/81/35/68/486813568.db2.gz GGYZSSMPWZXSMY-BYPYZUCNSA-N -1 0 198.182 -0.602 20 0 ABADRM CC[C@@H](NC(=O)c1ncn[nH]1)C(=O)[O-] 82504688 486813644 /nfs/dbraw/zinc/81/36/44/486813644.db2.gz GGYZSSMPWZXSMY-SCSAIBSYSA-N -1 0 198.182 -0.602 20 0 ABADRM C[C@@H](NC(=O)c1ncn[nH]1)C(=O)[O-] 82504633 486813878 /nfs/dbraw/zinc/81/38/78/486813878.db2.gz DNVLBDVBJCHHLV-GSVOUGTGSA-N -1 0 184.155 -0.992 20 0 ABADRM O=C([O-])C[NH+](CC(=O)[O-])CC1CC1 82502982 486814057 /nfs/dbraw/zinc/81/40/57/486814057.db2.gz NDHTVRIPTXHKBW-UHFFFAOYSA-N -1 0 187.195 -0.132 20 0 ABADRM C[C@H](CNC(=O)c1ncn[nH]1)C(=O)[O-] 82504758 486814084 /nfs/dbraw/zinc/81/40/84/486814084.db2.gz LQURYOMQQUFOGX-SCSAIBSYSA-N -1 0 198.182 -0.745 20 0 ABADRM C[C@@H](CNC(=O)c1ncn[nH]1)C(=O)[O-] 82504756 486814151 /nfs/dbraw/zinc/81/41/51/486814151.db2.gz LQURYOMQQUFOGX-BYPYZUCNSA-N -1 0 198.182 -0.745 20 0 ABADRM C[C@H](O)CCNC(=O)CCC(=O)[O-] 82991677 486829821 /nfs/dbraw/zinc/82/98/21/486829821.db2.gz WKTRJOTVEMSXQV-LURJTMIESA-N -1 0 189.211 -0.262 20 0 ABADRM C[C@@H](O)CCNC(=O)CCC(=O)[O-] 82991678 486829852 /nfs/dbraw/zinc/82/98/52/486829852.db2.gz WKTRJOTVEMSXQV-ZCFIWIBFSA-N -1 0 189.211 -0.262 20 0 ABADRM O=C(NC1CC=CC1)c1n[nH]c(=O)[n-]1 675414503 486835460 /nfs/dbraw/zinc/83/54/60/486835460.db2.gz BZUXXBSTSMXNGE-UHFFFAOYSA-N -1 0 194.194 -0.041 20 0 ABADRM CC1(C(=O)NCc2n[nH]c(=O)[n-]2)CC1 675477162 486838454 /nfs/dbraw/zinc/83/84/54/486838454.db2.gz ZKMOXRDIISHWAQ-UHFFFAOYSA-N -1 0 196.210 -0.073 20 0 ABADRM CC[C@@H](CNC(=O)COC)C(=O)[O-] 83594218 486838805 /nfs/dbraw/zinc/83/88/05/486838805.db2.gz BXIVYQILPDTIDX-LURJTMIESA-N -1 0 189.211 -0.140 20 0 ABADRM CC[C@H](CNC(=O)COC)C(=O)[O-] 83594220 486839000 /nfs/dbraw/zinc/83/90/00/486839000.db2.gz BXIVYQILPDTIDX-ZCFIWIBFSA-N -1 0 189.211 -0.140 20 0 ABADRM COCCN1CCOC[C@H]1C(=O)[O-] 83877234 486846020 /nfs/dbraw/zinc/84/60/20/486846020.db2.gz UWTJRVNMSRIEEI-ZETCQYMHSA-N -1 0 189.211 -0.582 20 0 ABADRM COCCN1CCOC[C@@H]1C(=O)[O-] 83877230 486846633 /nfs/dbraw/zinc/84/66/33/486846633.db2.gz UWTJRVNMSRIEEI-SSDOTTSWSA-N -1 0 189.211 -0.582 20 0 ABADRM O=C1CN([C@H](C(=O)[O-])C2CC2)CCN1 84092977 486853203 /nfs/dbraw/zinc/85/32/03/486853203.db2.gz KFTUXQMVPZSMOF-QMMMGPOBSA-N -1 0 198.222 -0.719 20 0 ABADRM O=C1CN([C@@H](C(=O)[O-])C2CC2)CCN1 84092979 486854077 /nfs/dbraw/zinc/85/40/77/486854077.db2.gz KFTUXQMVPZSMOF-MRVPVSSYSA-N -1 0 198.222 -0.719 20 0 ABADRM COCCNC(=O)c1[nH]nc(C)c1[O-] 676630443 486866344 /nfs/dbraw/zinc/86/63/44/486866344.db2.gz RWCIGVFFGZZCAQ-UHFFFAOYSA-N -1 0 199.210 -0.200 20 0 ABADRM Cc1n[nH]c(C(=O)NCCCO)c1[O-] 676692288 486866383 /nfs/dbraw/zinc/86/63/83/486866383.db2.gz RFJBGZPLPFESLJ-UHFFFAOYSA-N -1 0 199.210 -0.464 20 0 ABADRM COc1cc(NCC(=O)[O-])ncn1 85481072 486867736 /nfs/dbraw/zinc/86/77/36/486867736.db2.gz LGACPPZBNIFACF-UHFFFAOYSA-N -1 0 183.167 -0.018 20 0 ABADRM CN(CCO)c1cncc(C(=O)[O-])n1 85694148 486869305 /nfs/dbraw/zinc/86/93/05/486869305.db2.gz NHGFVYRDMBCLRV-UHFFFAOYSA-N -1 0 197.194 -0.397 20 0 ABADRM C[C@H](CO)Nc1cncc(C(=O)[O-])n1 85694514 486869827 /nfs/dbraw/zinc/86/98/27/486869827.db2.gz UFFTUXXPJSEESR-RXMQYKEDSA-N -1 0 197.194 -0.033 20 0 ABADRM O=C([O-])c1cncc(NCCCO)n1 85694434 486869921 /nfs/dbraw/zinc/86/99/21/486869921.db2.gz RKZBQKLZDUFSDH-UHFFFAOYSA-N -1 0 197.194 -0.031 20 0 ABADRM CCC(=O)NCCOCC(=O)[O-] 86433500 486880112 /nfs/dbraw/zinc/88/01/12/486880112.db2.gz WABZBKHMSXIWNI-UHFFFAOYSA-N -1 0 175.184 -0.386 20 0 ABADRM C[C@@H](CO)Nc1cncc(C(=O)[O-])n1 85694513 486870604 /nfs/dbraw/zinc/87/06/04/486870604.db2.gz UFFTUXXPJSEESR-YFKPBYRVSA-N -1 0 197.194 -0.033 20 0 ABADRM CC(C)C(=O)NCCOCC(=O)[O-] 86433494 486879904 /nfs/dbraw/zinc/87/99/04/486879904.db2.gz HAKDVSRUNCJOPG-UHFFFAOYSA-N -1 0 189.211 -0.140 20 0 ABADRM O=C([O-])COCCNC(=O)C1CC1 86433449 486879910 /nfs/dbraw/zinc/87/99/10/486879910.db2.gz XSBRLTLJFGGRQH-UHFFFAOYSA-N -1 0 187.195 -0.386 20 0 ABADRM O=C([O-])COCCNc1cnccn1 86433689 486880426 /nfs/dbraw/zinc/88/04/26/486880426.db2.gz FWIUJTLFDCQXBY-UHFFFAOYSA-N -1 0 197.194 -0.010 20 0 ABADRM O=C([O-])COCCNc1ncccn1 86433686 486880404 /nfs/dbraw/zinc/88/04/04/486880404.db2.gz WZEKEOUTDXDBQP-UHFFFAOYSA-N -1 0 197.194 -0.010 20 0 ABADRM CCNC(=O)NCCOCC(=O)[O-] 86433583 486880489 /nfs/dbraw/zinc/88/04/89/486880489.db2.gz RZXFMUBEIGWUEZ-UHFFFAOYSA-N -1 0 190.199 -0.593 20 0 ABADRM Cc1n[nH]c(C(=O)NC[C@H](C)O)c1[O-] 677294421 486883033 /nfs/dbraw/zinc/88/30/33/486883033.db2.gz QANNUZDYQKECMY-BYPYZUCNSA-N -1 0 199.210 -0.466 20 0 ABADRM Cc1n[nH]c(C(=O)NC[C@@H](C)O)c1[O-] 677294422 486883098 /nfs/dbraw/zinc/88/30/98/486883098.db2.gz QANNUZDYQKECMY-SCSAIBSYSA-N -1 0 199.210 -0.466 20 0 ABADRM CC[C@](C)(NS(C)(=O)=O)C(=O)[O-] 86796937 486886970 /nfs/dbraw/zinc/88/69/70/486886970.db2.gz QLIQUHMNQQXELL-LURJTMIESA-N -1 0 195.240 -0.211 20 0 ABADRM CC[C@@](C)(NS(C)(=O)=O)C(=O)[O-] 86796940 486887617 /nfs/dbraw/zinc/88/76/17/486887617.db2.gz QLIQUHMNQQXELL-ZCFIWIBFSA-N -1 0 195.240 -0.211 20 0 ABADRM Cc1[nH]nc(C(=O)N(C)CCO)c1[O-] 677512914 486888237 /nfs/dbraw/zinc/88/82/37/486888237.db2.gz STNGSRCKBNAJEX-UHFFFAOYSA-N -1 0 199.210 -0.512 20 0 ABADRM Cc1[nH]nc(C(=O)N2CC(O)C2)c1[O-] 677646465 486891423 /nfs/dbraw/zinc/89/14/23/486891423.db2.gz NMXWNCUSERIOMT-UHFFFAOYSA-N -1 0 197.194 -0.760 20 0 ABADRM O=C([O-])CCC(=O)N[C@H]1CCOC1 87783898 486901361 /nfs/dbraw/zinc/90/13/61/486901361.db2.gz CUNQXQXRYFDYGI-LURJTMIESA-N -1 0 187.195 -0.244 20 0 ABADRM O=C([O-])CCC(=O)N[C@@H]1CCOC1 87783897 486901605 /nfs/dbraw/zinc/90/16/05/486901605.db2.gz CUNQXQXRYFDYGI-ZCFIWIBFSA-N -1 0 187.195 -0.244 20 0 ABADRM O=C([O-])C(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 87792282 486903619 /nfs/dbraw/zinc/90/36/19/486903619.db2.gz FJKOCRDHFSULHD-PBXRRBTRSA-N -1 0 185.179 -0.493 20 0 ABADRM O=C([O-])C1(C(=O)N[C@H]2CCOC2)CC1 87789083 486904010 /nfs/dbraw/zinc/90/40/10/486904010.db2.gz VZLXAEROYXZGHF-LURJTMIESA-N -1 0 199.206 -0.244 20 0 ABADRM O=C([O-])C1(C(=O)N[C@@H]2CCOC2)CC1 87789082 486904013 /nfs/dbraw/zinc/90/40/13/486904013.db2.gz VZLXAEROYXZGHF-ZCFIWIBFSA-N -1 0 199.206 -0.244 20 0 ABADRM Cc1n[nH]c(C(=O)N[C@@H](C)CO)c1[O-] 677860542 486904256 /nfs/dbraw/zinc/90/42/56/486904256.db2.gz WZWLFGCRLQKCOR-BYPYZUCNSA-N -1 0 199.210 -0.466 20 0 ABADRM Cc1n[nH]c(C(=O)N[C@H](C)CO)c1[O-] 677860544 486904739 /nfs/dbraw/zinc/90/47/39/486904739.db2.gz WZWLFGCRLQKCOR-SCSAIBSYSA-N -1 0 199.210 -0.466 20 0 ABADRM C[C@H](CNc1nnnn1C)CC(=O)[O-] 87981050 486904785 /nfs/dbraw/zinc/90/47/85/486904785.db2.gz VNDHNHOPPNDZJN-YFKPBYRVSA-N -1 0 199.214 -0.267 20 0 ABADRM C[C@@H](CNc1nnnn1C)CC(=O)[O-] 87981051 486904826 /nfs/dbraw/zinc/90/48/26/486904826.db2.gz VNDHNHOPPNDZJN-RXMQYKEDSA-N -1 0 199.214 -0.267 20 0 ABADRM NS(=O)(=O)[N-]CC(F)(F)F 116791825 486926507 /nfs/dbraw/zinc/92/65/07/486926507.db2.gz HAOOTEHUGLCAKV-UHFFFAOYSA-N -1 0 178.135 -0.658 20 0 ABADRM O=c1[n-]c(CN(CCO)C2CC2)n[nH]1 678219589 486926727 /nfs/dbraw/zinc/92/67/27/486926727.db2.gz IIPWIWUXXAOXTI-UHFFFAOYSA-N -1 0 198.226 -0.533 20 0 ABADRM C=CC[C@H](NS(C)(=O)=O)C(=O)[O-] 116319743 486926766 /nfs/dbraw/zinc/92/67/66/486926766.db2.gz IGZMOJWKQRHYGJ-YFKPBYRVSA-N -1 0 193.224 -0.435 20 0 ABADRM C=CC[C@@H](NS(C)(=O)=O)C(=O)[O-] 116319747 486926854 /nfs/dbraw/zinc/92/68/54/486926854.db2.gz IGZMOJWKQRHYGJ-RXMQYKEDSA-N -1 0 193.224 -0.435 20 0 ABADRM O=c1[n-]c(CN2CCC[C@H](O)C2)n[nH]1 678218773 486927441 /nfs/dbraw/zinc/92/74/41/486927441.db2.gz DBZZVMUEZALQCU-LURJTMIESA-N -1 0 198.226 -0.533 20 0 ABADRM CCO[C@H]1C[C@H]1C(=O)NCC(=O)[O-] 123530586 486940520 /nfs/dbraw/zinc/94/05/20/486940520.db2.gz DMENHLZFAFMVOR-RITPCOANSA-N -1 0 187.195 -0.388 20 0 ABADRM CCO[C@@H]1C[C@H]1C(=O)NCC(=O)[O-] 123530380 486940538 /nfs/dbraw/zinc/94/05/38/486940538.db2.gz DMENHLZFAFMVOR-PHDIDXHHSA-N -1 0 187.195 -0.388 20 0 ABADRM CCO[C@H]1C[C@@H]1C(=O)NCC(=O)[O-] 123530134 486940567 /nfs/dbraw/zinc/94/05/67/486940567.db2.gz DMENHLZFAFMVOR-WDSKDSINSA-N -1 0 187.195 -0.388 20 0 ABADRM CCc1cc(C(=O)NCC(=O)[O-])[nH]n1 123535204 486940574 /nfs/dbraw/zinc/94/05/74/486940574.db2.gz ABLKYQNENVFBIV-UHFFFAOYSA-N -1 0 197.194 -0.214 20 0 ABADRM CCCOCC(=O)NCC(=O)[O-] 123530842 486940684 /nfs/dbraw/zinc/94/06/84/486940684.db2.gz XVEYXDPQJAJXAH-UHFFFAOYSA-N -1 0 175.184 -0.386 20 0 ABADRM CCO[C@@H]1C[C@@H]1C(=O)NCC(=O)[O-] 123529877 486940768 /nfs/dbraw/zinc/94/07/68/486940768.db2.gz DMENHLZFAFMVOR-NTSWFWBYSA-N -1 0 187.195 -0.388 20 0 ABADRM C[C@H](O[C@H](C)C(=O)N(C)C)C(=O)[O-] 135219802 486942570 /nfs/dbraw/zinc/94/25/70/486942570.db2.gz XVBLCTXAERILCL-RITPCOANSA-N -1 0 189.211 -0.047 20 0 ABADRM C[C@H](O[C@@H](C)C(=O)N(C)C)C(=O)[O-] 135219778 486942751 /nfs/dbraw/zinc/94/27/51/486942751.db2.gz XVBLCTXAERILCL-WDSKDSINSA-N -1 0 189.211 -0.047 20 0 ABADRM Cc1noc(OCc2n[nH]c(=O)[n-]2)n1 678716035 486944122 /nfs/dbraw/zinc/94/41/22/486944122.db2.gz KTLPHSRRPQQJRM-UHFFFAOYSA-N -1 0 197.154 -0.219 20 0 ABADRM CN(Cc1n[nH]c(=O)[n-]1)[C@@H]1CCOC1 678716978 486944093 /nfs/dbraw/zinc/94/40/93/486944093.db2.gz VOMJKPGWEQPONP-ZCFIWIBFSA-N -1 0 198.226 -0.269 20 0 ABADRM CO[C@H]1CCN(Cc2n[nH]c(=O)[n-]2)C1 678716115 486944208 /nfs/dbraw/zinc/94/42/08/486944208.db2.gz PICLSYRTBWRLEW-LURJTMIESA-N -1 0 198.226 -0.269 20 0 ABADRM C[C@]1(O)CCN(Cc2n[nH]c(=O)[n-]2)C1 678716097 486944495 /nfs/dbraw/zinc/94/44/95/486944495.db2.gz OPECEKBUXXCWMD-QMMMGPOBSA-N -1 0 198.226 -0.533 20 0 ABADRM CN(Cc1n[nH]c(=O)[n-]1)[C@H]1CCOC1 678716977 486944577 /nfs/dbraw/zinc/94/45/77/486944577.db2.gz VOMJKPGWEQPONP-LURJTMIESA-N -1 0 198.226 -0.269 20 0 ABADRM O=c1[n-]c(CN2CCCOCC2)n[nH]1 678715552 486944547 /nfs/dbraw/zinc/94/45/47/486944547.db2.gz XCWZHACDWAPEGS-UHFFFAOYSA-N -1 0 198.226 -0.267 20 0 ABADRM C[C@@]1(O)CCN(Cc2n[nH]c(=O)[n-]2)C1 678716096 486944634 /nfs/dbraw/zinc/94/46/34/486944634.db2.gz OPECEKBUXXCWMD-MRVPVSSYSA-N -1 0 198.226 -0.533 20 0 ABADRM C[C@@H]1CN(Cc2n[nH]c(=O)[n-]2)C[C@@H]1O 678723082 486945507 /nfs/dbraw/zinc/94/55/07/486945507.db2.gz BWDBZVIHFDINQM-RITPCOANSA-N -1 0 198.226 -0.677 20 0 ABADRM C[C@@H]1CN(Cc2n[nH]c(=O)[n-]2)C[C@H]1O 678723081 486945629 /nfs/dbraw/zinc/94/56/29/486945629.db2.gz BWDBZVIHFDINQM-PHDIDXHHSA-N -1 0 198.226 -0.677 20 0 ABADRM C[C@@H]1C[C@@H](O)CN1Cc1n[nH]c(=O)[n-]1 678721932 486945742 /nfs/dbraw/zinc/94/57/42/486945742.db2.gz PTQGGQYJUOUVHJ-PHDIDXHHSA-N -1 0 198.226 -0.535 20 0 ABADRM C[C@@H]1C[C@H](O)CN1Cc1n[nH]c(=O)[n-]1 678721933 486945799 /nfs/dbraw/zinc/94/57/99/486945799.db2.gz PTQGGQYJUOUVHJ-RITPCOANSA-N -1 0 198.226 -0.535 20 0 ABADRM C[C@H]1CN(Cc2n[nH]c(=O)[n-]2)C[C@@H]1O 678723083 486945860 /nfs/dbraw/zinc/94/58/60/486945860.db2.gz BWDBZVIHFDINQM-WDSKDSINSA-N -1 0 198.226 -0.677 20 0 ABADRM C[C@H]1C[C@H](O)CN1Cc1n[nH]c(=O)[n-]1 678721934 486946034 /nfs/dbraw/zinc/94/60/34/486946034.db2.gz PTQGGQYJUOUVHJ-WDSKDSINSA-N -1 0 198.226 -0.535 20 0 ABADRM C[C@H]1CN(Cc2n[nH]c(=O)[n-]2)C[C@H]1O 678723080 486946108 /nfs/dbraw/zinc/94/61/08/486946108.db2.gz BWDBZVIHFDINQM-NTSWFWBYSA-N -1 0 198.226 -0.677 20 0 ABADRM C[C@H]1C[C@@H](O)CN1Cc1n[nH]c(=O)[n-]1 678721931 486946189 /nfs/dbraw/zinc/94/61/89/486946189.db2.gz PTQGGQYJUOUVHJ-NTSWFWBYSA-N -1 0 198.226 -0.535 20 0 ABADRM CN(CC(=O)[O-])c1cncc(C#N)n1 147805533 486957282 /nfs/dbraw/zinc/95/72/82/486957282.db2.gz TWRWEGPPIVQHOR-UHFFFAOYSA-N -1 0 192.178 -0.131 20 0 ABADRM C[C@H]1OCC[C@H]1NC(=O)C(=O)[O-] 156210820 486962939 /nfs/dbraw/zinc/96/29/39/486962939.db2.gz LPXAZYHFYHSSDB-RFZPGFLSSA-N -1 0 173.168 -0.635 20 0 ABADRM CO[C@@H](C)C(=O)N[C@H](C)C(=O)[O-] 160903785 486977453 /nfs/dbraw/zinc/97/74/53/486977453.db2.gz KMTDTDWCJFKFKT-UHNVWZDZSA-N -1 0 175.184 -0.389 20 0 ABADRM CO[C@@H](C)C(=O)N(C)CCC(=O)[O-] 160904992 486977532 /nfs/dbraw/zinc/97/75/32/486977532.db2.gz PONAUKYTTGIPMY-LURJTMIESA-N -1 0 189.211 -0.046 20 0 ABADRM CO[C@@H](C)C(=O)NCC(=O)[O-] 160887900 486977541 /nfs/dbraw/zinc/97/75/41/486977541.db2.gz ZCRXDKAPVXBQLK-BYPYZUCNSA-N -1 0 161.157 -0.778 20 0 ABADRM CO[C@@H](C)C(=O)NC[C@H](C)C(=O)[O-] 160905727 486977600 /nfs/dbraw/zinc/97/76/00/486977600.db2.gz FPUKFPVTYBGLMZ-WDSKDSINSA-N -1 0 189.211 -0.142 20 0 ABADRM CO[C@@H](C)C(=O)NCCC(=O)[O-] 160888860 486977614 /nfs/dbraw/zinc/97/76/14/486977614.db2.gz WPFARVCNNDNLGV-YFKPBYRVSA-N -1 0 175.184 -0.388 20 0 ABADRM CO[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-] 160903694 486977693 /nfs/dbraw/zinc/97/76/93/486977693.db2.gz KMTDTDWCJFKFKT-WHFBIAKZSA-N -1 0 175.184 -0.389 20 0 ABADRM CO[C@@H](C)C(=O)N(C)CC(=O)[O-] 160888207 486977800 /nfs/dbraw/zinc/97/78/00/486977800.db2.gz JPSQBPFQTVNABM-YFKPBYRVSA-N -1 0 175.184 -0.436 20 0 ABADRM CO[C@@H](C)C(=O)NC[C@@H](C)C(=O)[O-] 160905868 486979173 /nfs/dbraw/zinc/97/91/73/486979173.db2.gz FPUKFPVTYBGLMZ-RITPCOANSA-N -1 0 189.211 -0.142 20 0 ABADRM CCn1cnnc1NC(=O)CC(=O)[O-] 1597922842 989857392 /nfs/dbraw/zinc/85/73/92/989857392.db2.gz BBESFNRZZXLCRO-UHFFFAOYSA-N -1 0 198.182 -0.289 20 0 ABADRM CN(Cc1n[nH]c(=O)[n-]1)C1CC(O)C1 680581209 486988522 /nfs/dbraw/zinc/98/85/22/486988522.db2.gz PBNJBYIHFNXIJA-UHFFFAOYSA-N -1 0 198.226 -0.535 20 0 ABADRM COC[C@H](C)NC(=O)[C@@H](C)C(=O)[O-] 165389638 486991369 /nfs/dbraw/zinc/99/13/69/486991369.db2.gz DAANWYKHGLVAHK-NTSWFWBYSA-N -1 0 189.211 -0.142 20 0 ABADRM COC[C@@H](C)NC(=O)[C@H](C)C(=O)[O-] 165390024 486991422 /nfs/dbraw/zinc/99/14/22/486991422.db2.gz DAANWYKHGLVAHK-RITPCOANSA-N -1 0 189.211 -0.142 20 0 ABADRM CCOCCNC(=O)[C@H](C)C(=O)[O-] 165386424 486991432 /nfs/dbraw/zinc/99/14/32/486991432.db2.gz ISUBRJPHZPRFDQ-LURJTMIESA-N -1 0 189.211 -0.140 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)NCc1cc[nH]n1 165486330 486991450 /nfs/dbraw/zinc/99/14/50/486991450.db2.gz COFOHMOSZFBJKA-RXMQYKEDSA-N -1 0 197.194 -0.253 20 0 ABADRM COCCN(C)C(=O)[C@H](C)C(=O)[O-] 165461179 486991482 /nfs/dbraw/zinc/99/14/82/486991482.db2.gz MRPQWFNWJIORGR-LURJTMIESA-N -1 0 189.211 -0.188 20 0 ABADRM COCCN(C)C(=O)[C@@H](C)C(=O)[O-] 165461306 486991505 /nfs/dbraw/zinc/99/15/05/486991505.db2.gz MRPQWFNWJIORGR-ZCFIWIBFSA-N -1 0 189.211 -0.188 20 0 ABADRM COC[C@@H](C)NC(=O)[C@@H](C)C(=O)[O-] 165389767 486991522 /nfs/dbraw/zinc/99/15/22/486991522.db2.gz DAANWYKHGLVAHK-PHDIDXHHSA-N -1 0 189.211 -0.142 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)NCc1cc[nH]n1 165486224 486991540 /nfs/dbraw/zinc/99/15/40/486991540.db2.gz COFOHMOSZFBJKA-YFKPBYRVSA-N -1 0 197.194 -0.253 20 0 ABADRM COC[C@H](C)NC(=O)[C@H](C)C(=O)[O-] 165389886 486991602 /nfs/dbraw/zinc/99/16/02/486991602.db2.gz DAANWYKHGLVAHK-WDSKDSINSA-N -1 0 189.211 -0.142 20 0 ABADRM CCOCCNC(=O)[C@@H](C)C(=O)[O-] 165386305 486991624 /nfs/dbraw/zinc/99/16/24/486991624.db2.gz ISUBRJPHZPRFDQ-ZCFIWIBFSA-N -1 0 189.211 -0.140 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)NCc1ncc[nH]1 165578034 486992104 /nfs/dbraw/zinc/99/21/04/486992104.db2.gz ZNFHTFVQCLNGKM-RXMQYKEDSA-N -1 0 197.194 -0.253 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)NCc1c[nH]cn1 165598434 486992231 /nfs/dbraw/zinc/99/22/31/486992231.db2.gz VHLSSJMSEXCLDO-RXMQYKEDSA-N -1 0 197.194 -0.253 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)NCc1ncc[nH]1 165577907 486992275 /nfs/dbraw/zinc/99/22/75/486992275.db2.gz ZNFHTFVQCLNGKM-YFKPBYRVSA-N -1 0 197.194 -0.253 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)NCC[C@@H](C)O 165586426 486992303 /nfs/dbraw/zinc/99/23/03/486992303.db2.gz OIYJHNMADZQYEL-RITPCOANSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@@H](O)CCNC(=O)[C@@H](C)C(=O)[O-] 165586201 486992570 /nfs/dbraw/zinc/99/25/70/486992570.db2.gz OIYJHNMADZQYEL-PHDIDXHHSA-N -1 0 189.211 -0.406 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)NCc1c[nH]cn1 165598308 486992619 /nfs/dbraw/zinc/99/26/19/486992619.db2.gz VHLSSJMSEXCLDO-YFKPBYRVSA-N -1 0 197.194 -0.253 20 0 ABADRM CN(CCO)c1nc(C(=O)[O-])co1 165863721 486993965 /nfs/dbraw/zinc/99/39/65/486993965.db2.gz WZHPRBBEBWCVJG-UHFFFAOYSA-N -1 0 186.167 -0.199 20 0 ABADRM O=C([O-])c1coc(N2CC[C@@H](O)C2)n1 165890346 486994456 /nfs/dbraw/zinc/99/44/56/486994456.db2.gz APULITBPBKSNJD-RXMQYKEDSA-N -1 0 198.178 -0.056 20 0 ABADRM O=C([O-])c1coc(N2CC[C@H](O)C2)n1 165890227 486994460 /nfs/dbraw/zinc/99/44/60/486994460.db2.gz APULITBPBKSNJD-YFKPBYRVSA-N -1 0 198.178 -0.056 20 0 ABADRM CO[C@@H](C)CNC(=O)NCC(=O)[O-] 166963765 486996310 /nfs/dbraw/zinc/99/63/10/486996310.db2.gz BNQQNXSWCASKRS-YFKPBYRVSA-N -1 0 190.199 -0.595 20 0 ABADRM CO[C@H](C)CNC(=O)NCC(=O)[O-] 166963893 486996413 /nfs/dbraw/zinc/99/64/13/486996413.db2.gz BNQQNXSWCASKRS-RXMQYKEDSA-N -1 0 190.199 -0.595 20 0 ABADRM NC(=O)NCC1(C(=O)[O-])CCC1 168399752 487001871 /nfs/dbraw/zinc/00/18/71/487001871.db2.gz ZGJFNHPXZVTNTJ-UHFFFAOYSA-N -1 0 172.184 -0.090 20 0 ABADRM C[C@H](NC(=O)c1cncnc1)C(=O)[O-] 211298427 487020974 /nfs/dbraw/zinc/02/09/74/487020974.db2.gz LYOVTQKUEFTLCB-YFKPBYRVSA-N -1 0 195.178 -0.321 20 0 ABADRM O=C([O-])CNC(=O)c1cncnc1 211298514 487021006 /nfs/dbraw/zinc/02/10/06/487021006.db2.gz IPRQQZKDZDDMCQ-UHFFFAOYSA-N -1 0 181.151 -0.709 20 0 ABADRM O=C([O-])[C@@H]1CSCCN1CCO 215358789 487026674 /nfs/dbraw/zinc/02/66/74/487026674.db2.gz VXQXHYDDWIEIJY-LURJTMIESA-N -1 0 191.252 -0.519 20 0 ABADRM O=C([O-])[C@H]1CSCCN1CCO 215358753 487026706 /nfs/dbraw/zinc/02/67/06/487026706.db2.gz VXQXHYDDWIEIJY-ZCFIWIBFSA-N -1 0 191.252 -0.519 20 0 ABADRM CO[C@@H](C)CNC(=O)[C@H](C)C(=O)[O-] 224571367 487040595 /nfs/dbraw/zinc/04/05/95/487040595.db2.gz XLIXYUHCZPHDEH-WDSKDSINSA-N -1 0 189.211 -0.142 20 0 ABADRM CO[C@H](C)CNC(=O)[C@H](C)C(=O)[O-] 224571425 487040839 /nfs/dbraw/zinc/04/08/39/487040839.db2.gz XLIXYUHCZPHDEH-RITPCOANSA-N -1 0 189.211 -0.142 20 0 ABADRM CO[C@H](C)CNC(=O)[C@@H](C)C(=O)[O-] 224571329 487041069 /nfs/dbraw/zinc/04/10/69/487041069.db2.gz XLIXYUHCZPHDEH-PHDIDXHHSA-N -1 0 189.211 -0.142 20 0 ABADRM CO[C@@H](C)CNC(=O)[C@@H](C)C(=O)[O-] 224571277 487041130 /nfs/dbraw/zinc/04/11/30/487041130.db2.gz XLIXYUHCZPHDEH-NTSWFWBYSA-N -1 0 189.211 -0.142 20 0 ABADRM O=C(c1n[nH]c(=O)[n-]1)N1CCCCO1 682366799 487053953 /nfs/dbraw/zinc/05/39/53/487053953.db2.gz QWPHXPAFSRWHTI-UHFFFAOYSA-N -1 0 198.182 -0.322 20 0 ABADRM C[C@@H]1COCCN1Cc1n[nH]c(=O)[n-]1 683528133 487093189 /nfs/dbraw/zinc/09/31/89/487093189.db2.gz UMVSZHDPIMXIES-ZCFIWIBFSA-N -1 0 198.226 -0.269 20 0 ABADRM CN(CC(=O)[O-])C(=O)c1cncn1C 234275871 487094404 /nfs/dbraw/zinc/09/44/04/487094404.db2.gz LLEQSGJJGDLFLR-UHFFFAOYSA-N -1 0 197.194 -0.423 20 0 ABADRM C[C@@H](NC(=O)c1cncn1C)C(=O)[O-] 235203946 487100147 /nfs/dbraw/zinc/10/01/47/487100147.db2.gz VQDTWSORSYEVPV-RXMQYKEDSA-N -1 0 197.194 -0.377 20 0 ABADRM C[C@@H](C(=O)[O-])C(=O)NCCCCO 235070674 487100677 /nfs/dbraw/zinc/10/06/77/487100677.db2.gz MXJOJLWGONVFLX-ZCFIWIBFSA-N -1 0 189.211 -0.404 20 0 ABADRM C[C@@H](O)CNc1cncc(C(=O)[O-])n1 235227532 487101937 /nfs/dbraw/zinc/10/19/37/487101937.db2.gz TXBZPGJOQCNVMA-RXMQYKEDSA-N -1 0 197.194 -0.033 20 0 ABADRM C[C@H](C(=O)[O-])C(=O)NCCCCO 235440608 487103884 /nfs/dbraw/zinc/10/38/84/487103884.db2.gz MXJOJLWGONVFLX-LURJTMIESA-N -1 0 189.211 -0.404 20 0 ABADRM C[C@H](NC(=O)c1cncn1C)C(=O)[O-] 235509945 487104477 /nfs/dbraw/zinc/10/44/77/487104477.db2.gz VQDTWSORSYEVPV-YFKPBYRVSA-N -1 0 197.194 -0.377 20 0 ABADRM C[C@H](O)CNc1cncc(C(=O)[O-])n1 235524359 487105023 /nfs/dbraw/zinc/10/50/23/487105023.db2.gz TXBZPGJOQCNVMA-YFKPBYRVSA-N -1 0 197.194 -0.033 20 0 ABADRM Cn1cncc1C(=O)NCC(=O)[O-] 236074369 487107203 /nfs/dbraw/zinc/10/72/03/487107203.db2.gz NRYHZZSVOGZEBM-UHFFFAOYSA-N -1 0 183.167 -0.766 20 0 ABADRM Cn1cncc1C(=O)NCCC(=O)[O-] 236074937 487107528 /nfs/dbraw/zinc/10/75/28/487107528.db2.gz JPVFCUYPDIBOLC-UHFFFAOYSA-N -1 0 197.194 -0.375 20 0 ABADRM CC1(C)CN(C(=O)c2n[nH]c(=O)[n-]2)C1 684154126 487109581 /nfs/dbraw/zinc/10/95/81/487109581.db2.gz ZSTVROMMGKAIJK-UHFFFAOYSA-N -1 0 196.210 -0.008 20 0 ABADRM CCn1ncc(CN(C)CC(=O)[O-])n1 1597956795 989965237 /nfs/dbraw/zinc/96/52/37/989965237.db2.gz BKHJCMNJXVMGIR-UHFFFAOYSA-N -1 0 198.226 -0.186 20 0 ABADRM C[C@H](NC(=O)[C@@H]1[C@H]2COC[C@H]21)C(=O)[O-] 306666117 487164467 /nfs/dbraw/zinc/16/44/67/487164467.db2.gz UYPPRJBAIGQRGU-VWDOSNQTSA-N -1 0 199.206 -0.532 20 0 ABADRM C[C@@H](NC(=O)[C@@H]1[C@H]2COC[C@H]21)C(=O)[O-] 306949066 487170185 /nfs/dbraw/zinc/17/01/85/487170185.db2.gz UYPPRJBAIGQRGU-JWXFUTCRSA-N -1 0 199.206 -0.532 20 0 ABADRM C[C@@H](O)CS(=O)(=O)c1ncc[n-]1 307187686 487175137 /nfs/dbraw/zinc/17/51/37/487175137.db2.gz ALIFXZVJWXHVGH-RXMQYKEDSA-N -1 0 190.224 -0.436 20 0 ABADRM C[C@H](O)CS(=O)(=O)c1ncc[n-]1 307187687 487175644 /nfs/dbraw/zinc/17/56/44/487175644.db2.gz ALIFXZVJWXHVGH-YFKPBYRVSA-N -1 0 190.224 -0.436 20 0 ABADRM O=C([O-])CNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 307325354 487179102 /nfs/dbraw/zinc/17/91/02/487179102.db2.gz LQZIRMRXFUYNQQ-QYNIQEEDSA-N -1 0 199.206 -0.245 20 0 ABADRM O=C([O-])CNC(=O)[C@@H]1[C@H]2COC[C@H]21 307436357 487180855 /nfs/dbraw/zinc/18/08/55/487180855.db2.gz LEVBOUFFLLKVKZ-KCQQBQQISA-N -1 0 185.179 -0.920 20 0 ABADRM C[C@H](CNC(=O)NCCF)C(=O)[O-] 308200664 487196650 /nfs/dbraw/zinc/19/66/50/487196650.db2.gz UXDXKKMCDZVITP-RXMQYKEDSA-N -1 0 192.190 -0.024 20 0 ABADRM C[C@@H](CNC(=O)NCCF)C(=O)[O-] 308200665 487196778 /nfs/dbraw/zinc/19/67/78/487196778.db2.gz UXDXKKMCDZVITP-YFKPBYRVSA-N -1 0 192.190 -0.024 20 0 ABADRM CN(CC(=O)[O-])C(=O)[C@@H]1[C@H]2COC[C@H]21 385581478 487255396 /nfs/dbraw/zinc/25/53/96/487255396.db2.gz SYNPTWSBPNXBRW-BDINMYNLSA-N -1 0 199.206 -0.578 20 0 ABADRM O=C([O-])CCNC(=O)[C@@H]1[C@H]2COC[C@H]21 385499416 487255600 /nfs/dbraw/zinc/25/56/00/487255600.db2.gz DZWRVUHJKFAEEV-BDINMYNLSA-N -1 0 199.206 -0.530 20 0 ABADRM Cn1[n-]nnc1=NCCC1(CO)CC1 395787547 487273762 /nfs/dbraw/zinc/27/37/62/487273762.db2.gz BSIWANVYWPTXOQ-UHFFFAOYSA-N -1 0 197.242 -0.794 20 0 ABADRM Cn1cnc(-c2cc(=O)n(C)[n-]2)c1 606254007 487302941 /nfs/dbraw/zinc/30/29/41/487302941.db2.gz JTXDUSOIMFVITN-UHFFFAOYSA-N -1 0 178.195 -0.014 20 0 ABADRM O=C([O-])C(=O)N[C@@H]1CC12CC2 642845655 487309362 /nfs/dbraw/zinc/30/93/62/487309362.db2.gz JHTXDWHYLMRIBK-SCSAIBSYSA-N -1 0 155.153 -0.260 20 0 ABADRM O=C([O-])C(=O)N[C@H]1CC12CC2 642845644 487309390 /nfs/dbraw/zinc/30/93/90/487309390.db2.gz JHTXDWHYLMRIBK-BYPYZUCNSA-N -1 0 155.153 -0.260 20 0 ABADRM CC1(S(=O)(=O)NCC(=O)[O-])CC1 642866667 487310653 /nfs/dbraw/zinc/31/06/53/487310653.db2.gz QPACRNFFLKSGPM-UHFFFAOYSA-N -1 0 193.224 -0.457 20 0 ABADRM CCO[C@H]1C[C@@H](N=c2nn[n-]n2C)C1 665730693 487314262 /nfs/dbraw/zinc/31/42/62/487314262.db2.gz GJCGZSMIDBDRFZ-KNVOCYPGSA-N -1 0 197.242 -0.389 20 0 ABADRM COCC[C@H](C)CN=c1nn[n-]n1C 665744069 487314952 /nfs/dbraw/zinc/31/49/52/487314952.db2.gz VWGDCBGXXROZAL-ZETCQYMHSA-N -1 0 199.258 -0.284 20 0 ABADRM COCC[C@@H](C)CN=c1nn[n-]n1C 665744068 487314991 /nfs/dbraw/zinc/31/49/91/487314991.db2.gz VWGDCBGXXROZAL-SSDOTTSWSA-N -1 0 199.258 -0.284 20 0 ABADRM CC[C@@H]1OCC[C@H]1N=c1nn[n-]n1C 665740202 487315162 /nfs/dbraw/zinc/31/51/62/487315162.db2.gz UJNLMGSXXKSVCL-RQJHMYQMSA-N -1 0 197.242 -0.389 20 0 ABADRM CO[C@H](C(=O)NCC(=O)[O-])C1CC1 668267082 487361482 /nfs/dbraw/zinc/36/14/82/487361482.db2.gz DTWRQOUPHQZKER-ZETCQYMHSA-N -1 0 187.195 -0.388 20 0 ABADRM CO[C@@H](C(=O)NCC(=O)[O-])C1CC1 668267081 487361606 /nfs/dbraw/zinc/36/16/06/487361606.db2.gz DTWRQOUPHQZKER-SSDOTTSWSA-N -1 0 187.195 -0.388 20 0 ABADRM