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/nfs/dbraw/zinc/61/92/66/572619266.db2.gz ATRXMQFZLMJKEH-DMTCNVIQSA-N 0 1 119.114 0.613 40 0 ACABMN FC1(F)C[C@H]2COC[C@@H](C1)N2 104532109 572997893 /nfs/dbraw/zinc/99/78/93/572997893.db2.gz XNAUPWGCVZPOPK-OLQVQODUSA-N 0 1 163.167 0.773 40 0 ACABMN CC[NH+](CC)C1(C(=O)[O-])COC1 257927120 573037129 /nfs/dbraw/zinc/03/71/29/573037129.db2.gz SHIWUSGEAPPUSN-UHFFFAOYSA-N 0 1 173.212 0.182 40 0 ACABMN CCc1n[nH]c(C(N)=O)c1F 238283078 573130484 /nfs/dbraw/zinc/13/04/84/573130484.db2.gz AJLMSGYCHDIPPT-UHFFFAOYSA-N 0 1 157.148 0.210 40 0 ACABMN NCC(F)(F)C1COC1 258537440 573140865 /nfs/dbraw/zinc/14/08/65/573140865.db2.gz OANLWXASPWBDAP-UHFFFAOYSA-N 0 1 137.129 0.227 40 0 ACABMN CC(C)(C(=O)[O-])[C@H]1CN2CC[NH+]1CC2 115118877 573160980 /nfs/dbraw/zinc/16/09/80/573160980.db2.gz QHPJFOSTDOSJQP-MRVPVSSYSA-N 0 1 198.266 0.097 40 0 ACABMN CC(C)(C(=O)[O-])[C@@H]1CN2CC[NH+]1CC2 115118876 573161647 /nfs/dbraw/zinc/16/16/47/573161647.db2.gz QHPJFOSTDOSJQP-QMMMGPOBSA-N 0 1 198.266 0.097 40 0 ACABMN 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573891864 /nfs/dbraw/zinc/89/18/64/573891864.db2.gz DFQOCNXRVRJTLV-UHFFFAOYSA-N 0 1 137.186 0.498 40 0 ACABMN Cc1ccc(CNC[C@H](O)CO)o1 53037708 486747606 /nfs/dbraw/zinc/74/76/06/486747606.db2.gz QIDZJRQUCFAAQG-QMMMGPOBSA-N 0 1 185.223 0.031 40 0 ACABMN c1n[nH]c2c1CCN([C@H]1CCOC1)C2 671626174 486749215 /nfs/dbraw/zinc/74/92/15/486749215.db2.gz ODZQFFXRMMHNRE-VIFPVBQESA-N 0 1 193.250 0.557 40 0 ACABMN c1n[nH]c2c1CCN([C@@H]1CCOC1)C2 671626173 486749528 /nfs/dbraw/zinc/74/95/28/486749528.db2.gz ODZQFFXRMMHNRE-SECBINFHSA-N 0 1 193.250 0.557 40 0 ACABMN CC(C)c1cc(=O)n(CCO)[nH]1 100865011 486915425 /nfs/dbraw/zinc/91/54/25/486915425.db2.gz FOVAPDQOEYNIIV-UHFFFAOYSA-N 0 1 170.212 0.223 40 0 ACABMN CC1(C)C[C@@H]1C(=O)NCc1c[nH]nn1 306623598 582487297 /nfs/dbraw/zinc/48/72/97/582487297.db2.gz XCEMWJCXLNTBLT-SSDOTTSWSA-N 0 1 194.238 0.467 40 0 ACABMN F[C@@H]1CCCN(CCc2c[nH]nn2)C1 902991814 582619827 /nfs/dbraw/zinc/61/98/27/582619827.db2.gz BVAMTWYBXZWIRI-MRVPVSSYSA-N 0 1 198.245 0.781 40 0 ACABMN 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CZRBNMUARBZMHQ-BYPYZUCNSA-N 0 1 169.186 0.491 40 0 in-vivo ACABMN CSCC[C@H]([NH3+])[P@](C)(=O)[O-] 31861403 168302841 /nfs/dbraw/zinc/30/28/41/168302841.db2.gz OUQYPJOGYALLBV-RXMQYKEDSA-N 0 1 183.213 0.925 40 0 in-vitro ACABMN CSCC[C@@H]([NH3+])[P@](C)(=O)[O-] 31861401 168302935 /nfs/dbraw/zinc/30/29/35/168302935.db2.gz OUQYPJOGYALLBV-YFKPBYRVSA-N 0 1 183.213 0.925 40 0 in-vitro ACABMN CSc1cc(C=O)n[nH]1 39061050 168308685 /nfs/dbraw/zinc/30/86/85/168308685.db2.gz AFSVGHNXPKVXNV-UHFFFAOYSA-N 0 1 142.183 0.944 40 0 ACABMN CSc1cc(NN)ncn1 34078838 168308704 /nfs/dbraw/zinc/30/87/04/168308704.db2.gz RVJXEDCPFDONLT-UHFFFAOYSA-N 0 1 156.214 0.484 40 0 in-vitro ACABMN CSc1cc(N)nc(N)n1 399488 168309524 /nfs/dbraw/zinc/30/95/24/168309524.db2.gz LTROKMZJOJZVBF-UHFFFAOYSA-N 0 1 156.214 0.363 40 0 ACABMN CSc1ccnc(NN)n1 62702390 168313062 /nfs/dbraw/zinc/31/30/62/168313062.db2.gz IFWXEWNMYKZJHJ-UHFFFAOYSA-N 0 1 156.214 0.484 40 0 ACABMN CSc1nc2n[nH]cc2c(=O)[nH]1 8684092 168313769 /nfs/dbraw/zinc/31/37/69/168313769.db2.gz PDEMJBQWVFOIGO-UHFFFAOYSA-N 0 1 182.208 0.780 40 0 ACABMN CSc1n[nH]c(=O)[nH]c1=S 18202369 168313971 /nfs/dbraw/zinc/31/39/71/168313971.db2.gz IVNLBQLLSFREDT-UHFFFAOYSA-N 0 1 175.238 0.176 40 0 ACABMN CSc1nc(=O)[nH]c2n[nH]cc12 89222310 168314835 /nfs/dbraw/zinc/31/48/35/168314835.db2.gz KCPACWMYSQDQHA-UHFFFAOYSA-N 0 1 182.208 0.368 40 0 ACABMN CSc1nc2c(C)n[nH]c2c(=O)[nH]1 8628645 168315183 /nfs/dbraw/zinc/31/51/83/168315183.db2.gz IXTODJVWZCXXER-UHFFFAOYSA-N 0 1 196.235 0.677 40 0 ACABMN CSc1nc(=NN)n2nccc2[nH]1 1580000 168315269 /nfs/dbraw/zinc/31/52/69/168315269.db2.gz AEMYSEGRNTZEMS-UHFFFAOYSA-N 0 1 196.239 0.132 40 0 ACABMN CSc1ncc2c(n1)CNC2 72206892 168316102 /nfs/dbraw/zinc/31/61/02/168316102.db2.gz YHMAHRCBXIAGBP-UHFFFAOYSA-N 0 1 167.237 0.802 40 0 ACABMN CSc1nccnc1CN 54378853 168316730 /nfs/dbraw/zinc/31/67/30/168316730.db2.gz KGQDYVYWLJTEIC-UHFFFAOYSA-N 0 1 155.226 0.657 40 0 ACABMN CSc1ncc2c(N)n[nH]c2n1 202234827 168316801 /nfs/dbraw/zinc/31/68/01/168316801.db2.gz YQLAXTBLCLWUIX-UHFFFAOYSA-N 0 1 181.224 0.657 40 0 ACABMN CSc1nccnc1CNCCO 79425377 168316906 /nfs/dbraw/zinc/31/69/06/168316906.db2.gz IYPLKDHRJUAONK-UHFFFAOYSA-N 0 1 199.279 0.280 40 0 ACABMN C[C@@H](C(N)=O)C(=O)c1ccccc1 1747093 168330548 /nfs/dbraw/zinc/33/05/48/168330548.db2.gz KILJGOYISSXUOS-SSDOTTSWSA-N 0 1 177.203 0.991 40 0 ACABMN C[C@@H](N)[C@@H]([NH3+])CCCCCC(=O)[O-] 19364248 168366868 /nfs/dbraw/zinc/36/68/68/168366868.db2.gz KCEGBPIYGIWCDH-SFYZADRCSA-N 0 1 188.271 0.696 40 0 in-vitro,metabolite ACABMN C[C@@H]([NH3+])[C@@H](N)CCCCCC(=O)[O-] 19364248 168366869 /nfs/dbraw/zinc/36/68/69/168366869.db2.gz KCEGBPIYGIWCDH-SFYZADRCSA-N 0 1 188.271 0.696 40 0 in-vitro,metabolite ACABMN C[C@@H](N)[C@H]([NH3+])CCCCCC(=O)[O-] 19364246 168368353 /nfs/dbraw/zinc/36/83/53/168368353.db2.gz KCEGBPIYGIWCDH-HTQZYQBOSA-N 0 1 188.271 0.696 40 0 in-vitro,metabolite ACABMN C[C@@H]([NH3+])[C@H](N)CCCCCC(=O)[O-] 19364246 168368354 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ACABMN C[C@@H](O)CN1C[C@@H](C)O[C@H](C)C1 37693694 168394476 /nfs/dbraw/zinc/39/44/76/168394476.db2.gz VTTSSRXYYVVNLI-IWSPIJDZSA-N 0 1 173.256 0.476 40 0 ACABMN C[C@@H](O)[C@@H](N)c1ccco1 41166942 168396871 /nfs/dbraw/zinc/39/68/71/168396871.db2.gz XZPWGLRBIYTALR-IYSWYEEDSA-N 0 1 141.170 0.660 40 0 ACABMN C[C@@H](O)[C@@H]1CC(F)(F)CN1 72208861 168397978 /nfs/dbraw/zinc/39/79/78/168397978.db2.gz GQEJHVTVPJPMRW-UHNVWZDZSA-N 0 1 151.156 0.364 40 0 ACABMN C[C@@H](O)[C@H]1CC(F)(F)CN1 72208863 168399140 /nfs/dbraw/zinc/39/91/40/168399140.db2.gz GQEJHVTVPJPMRW-RFZPGFLSSA-N 0 1 151.156 0.364 40 0 ACABMN C[C@@H](O)[C@H](N)c1ccco1 41166938 168399225 /nfs/dbraw/zinc/39/92/25/168399225.db2.gz XZPWGLRBIYTALR-VDTYLAMSSA-N 0 1 141.170 0.660 40 0 ACABMN C[C@@H]1CN(C(=O)C2CC2)CCN1 62566425 168445843 /nfs/dbraw/zinc/44/58/43/168445843.db2.gz RTPKFZMQRBPBJU-SSDOTTSWSA-N 0 1 168.240 0.217 40 0 ACABMN C[C@@H]1CNCCN1C(=O)C(C)(C)C 54369985 168455341 /nfs/dbraw/zinc/45/53/41/168455341.db2.gz 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26545426 169035313 /nfs/dbraw/zinc/03/53/13/169035313.db2.gz QDTMUSJMUIACGC-UHFFFAOYSA-N 0 1 178.195 0.534 40 0 ACABMN CN1CC(=S)C=N1 20476949 169041436 /nfs/dbraw/zinc/04/14/36/169041436.db2.gz ZZXZISJPKIPFEY-UHFFFAOYSA-N 0 1 114.173 0.709 40 0 ACABMN Cn1cc([C@@H]2CCCCN2)nn1 82852373 169042034 /nfs/dbraw/zinc/04/20/34/169042034.db2.gz ZUXIXDZSVNKDBQ-ZETCQYMHSA-N 0 1 166.228 0.630 40 0 ACABMN Cn1ccc(-c2cc(CN)no2)n1 35655527 169042823 /nfs/dbraw/zinc/04/28/23/169042823.db2.gz UOSLRPKQPHGCMY-UHFFFAOYSA-N 0 1 178.195 0.534 40 0 ACABMN Cn1cc([C@H]2CCCCN2)nn1 82852375 169043448 /nfs/dbraw/zinc/04/34/48/169043448.db2.gz ZUXIXDZSVNKDBQ-SSDOTTSWSA-N 0 1 166.228 0.630 40 0 ACABMN Cn1ccc(-c2cc(N)[nH]n2)n1 20417565 169043666 /nfs/dbraw/zinc/04/36/66/169043666.db2.gz GJVKZMJWCKNAHJ-UHFFFAOYSA-N 0 1 163.184 0.392 40 0 ACABMN Cn1cc2c(n1)CNCC2 82410752 169043785 /nfs/dbraw/zinc/04/37/85/169043785.db2.gz FZZXGYLVQRHUIN-UHFFFAOYSA-N 0 1 137.186 0.066 40 0 ACABMN Cn1ccc(CNCCCCO)n1 124748710 169044242 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/nfs/dbraw/zinc/14/50/76/169145076.db2.gz RZWGXUSODBKMDS-UHFFFAOYSA-N 0 1 132.213 0.585 40 0 ACABMN NC(=O)CNCc1ccc(Cl)cc1 21954215 169150990 /nfs/dbraw/zinc/15/09/90/169150990.db2.gz UGVDXELUWODKPX-UHFFFAOYSA-N 0 1 198.653 0.915 40 0 ACABMN NC(=O)[C@@H](N)c1cccc(Cl)c1 37460202 169159294 /nfs/dbraw/zinc/15/92/94/169159294.db2.gz USLQKRUQWVTPSZ-ZETCQYMHSA-N 0 1 184.626 0.825 40 0 ACABMN NC(=O)C1C(=O)O[C@H]2CCCC[C@@H]12 1701120 169160919 /nfs/dbraw/zinc/16/09/19/169160919.db2.gz VNELTPNAGLOGGS-DSYKOEDSSA-N 0 1 183.207 0.204 40 0 ACABMN NC(=O)C1C(=O)O[C@@H]2CCCC[C@@H]12 4990954 169161068 /nfs/dbraw/zinc/16/10/68/169161068.db2.gz VNELTPNAGLOGGS-FSDSQADBSA-N 0 1 183.207 0.204 40 0 ACABMN NC(=O)C1C(=O)O[C@H]2CCCC[C@H]12 4990957 169161404 /nfs/dbraw/zinc/16/14/04/169161404.db2.gz VNELTPNAGLOGGS-LYFYHCNISA-N 0 1 183.207 0.204 40 0 ACABMN NC(=O)C1C(=O)O[C@@H]2CCCC[C@H]12 4990955 169161511 /nfs/dbraw/zinc/16/15/11/169161511.db2.gz VNELTPNAGLOGGS-RRKCRQDMSA-N 0 1 183.207 0.204 40 0 ACABMN NC(=O)[C@H](N)c1cccc(Cl)c1 37460203 169161991 /nfs/dbraw/zinc/16/19/91/169161991.db2.gz USLQKRUQWVTPSZ-SSDOTTSWSA-N 0 1 184.626 0.825 40 0 ACABMN [NH3+]C1CCC([P@](=O)([O-])O)CC1 31689064 169171882 /nfs/dbraw/zinc/17/18/82/169171882.db2.gz ATDOVLWYNBAMGA-UHFFFAOYSA-N 0 1 179.156 0.434 40 0 ACABMN NCC(=O)NCC(=O)c1cccs1 79436164 169174887 /nfs/dbraw/zinc/17/48/87/169174887.db2.gz RLKLWUVKTPYQRT-UHFFFAOYSA-N 0 1 198.247 0.006 40 0 ACABMN [NH3+]CC(=O)Oc1ccccc1C(=O)[O-] 72210148 169176663 /nfs/dbraw/zinc/17/66/63/169176663.db2.gz LSOJUGHTUZWIFW-UHFFFAOYSA-N 0 1 195.174 0.249 40 0 ACABMN NCc1cc(C=O)ccn1 21984974 169219059 /nfs/dbraw/zinc/21/90/59/169219059.db2.gz CAULDPBWXTZGNI-UHFFFAOYSA-N 0 1 136.154 0.353 40 0 ACABMN NCc1cc2c(o1)CCNC2=O 217472203 169220564 /nfs/dbraw/zinc/22/05/64/169220564.db2.gz FKBXXEYIXSVPBY-UHFFFAOYSA-N 0 1 166.180 0.024 40 0 ACABMN NCc1cnn(-c2ccccc2F)n1 89262237 169227477 /nfs/dbraw/zinc/22/74/77/169227477.db2.gz DMUWKMTXMKMASY-UHFFFAOYSA-N 0 1 192.197 0.865 40 0 ACABMN NCc1nc2cnccc2c(=O)[nH]1 96515747 169229484 /nfs/dbraw/zinc/22/94/84/169229484.db2.gz CVUDFVMSRATJBP-UHFFFAOYSA-N 0 1 176.179 0.189 40 0 ACABMN NCc1nc(-c2ccccc2O)n[nH]1 72236504 169229565 /nfs/dbraw/zinc/22/95/65/169229565.db2.gz KVNCLRMERUNIRZ-UHFFFAOYSA-N 0 1 190.206 0.636 40 0 ACABMN NCc1ncc2cccn2n1 82408752 169230286 /nfs/dbraw/zinc/23/02/86/169230286.db2.gz ZIHSDZPSBAMKFE-UHFFFAOYSA-N 0 1 148.169 0.188 40 0 ACABMN NCc1ncc2occc2n1 82408690 169230479 /nfs/dbraw/zinc/23/04/79/169230479.db2.gz YIXJFGGXVLCENQ-UHFFFAOYSA-N 0 1 149.153 0.682 40 0 ACABMN NCc1ncc2ccoc2n1 82408691 169230507 /nfs/dbraw/zinc/23/05/07/169230507.db2.gz YHJIVTOLJBHGCN-UHFFFAOYSA-N 0 1 149.153 0.682 40 0 ACABMN NCc1ncccc1C=O 95079079 169230782 /nfs/dbraw/zinc/23/07/82/169230782.db2.gz OHXBJEGARIYNDB-UHFFFAOYSA-N 0 1 136.154 0.353 40 0 ACABMN NCc1nccc(F)n1 95917705 169231060 /nfs/dbraw/zinc/23/10/60/169231060.db2.gz GLWOTXOLNIJCAP-UHFFFAOYSA-N 0 1 127.122 0.074 40 0 ACABMN NCc1ncc(C(F)F)cn1 138602901 169231124 /nfs/dbraw/zinc/23/11/24/169231124.db2.gz XLHYINTTXHXGHC-UHFFFAOYSA-N 0 1 159.139 0.873 40 0 ACABMN NCc1ncc2ncoc2n1 84252321 169231225 /nfs/dbraw/zinc/23/12/25/169231225.db2.gz GRJPQYHTVHZOMA-UHFFFAOYSA-N 0 1 150.141 0.077 40 0 ACABMN NCc1ncccc1CO 14984852 169231299 /nfs/dbraw/zinc/23/12/99/169231299.db2.gz VHJRBWKKDIFLHQ-UHFFFAOYSA-N 0 1 138.170 0.033 40 0 ACABMN NCc1nccc(N2CCCC2)n1 95757361 169231763 /nfs/dbraw/zinc/23/17/63/169231763.db2.gz YKNGOCJDSUJTHS-UHFFFAOYSA-N 0 1 178.239 0.536 40 0 ACABMN NCc1nnc2c(F)cccn12 88189325 169232249 /nfs/dbraw/zinc/23/22/49/169232249.db2.gz LDCODYCQIKSCIR-UHFFFAOYSA-N 0 1 166.159 0.327 40 0 ACABMN NCc1nncn1Cc1ccccc1 82530135 169232494 /nfs/dbraw/zinc/23/24/94/169232494.db2.gz VPQZDTFKHTXSQV-UHFFFAOYSA-N 0 1 188.234 0.785 40 0 ACABMN NCc1nncn1-c1ccccc1F 82389018 169232595 /nfs/dbraw/zinc/23/25/95/169232595.db2.gz UNEKLCKQXDTWPF-UHFFFAOYSA-N 0 1 192.197 0.865 40 0 ACABMN NCc1nncn1C1CCCC1 54526452 169233079 /nfs/dbraw/zinc/23/30/79/169233079.db2.gz RPVDDSILTWOBOK-UHFFFAOYSA-N 0 1 166.228 0.852 40 0 ACABMN NCc1nncn1-c1ccc(F)cc1 56894968 169233173 /nfs/dbraw/zinc/23/31/73/169233173.db2.gz DSJNRJKSUUSYAL-UHFFFAOYSA-N 0 1 192.197 0.865 40 0 ACABMN NCc1nncn1-c1cccc(F)c1 20440556 169233272 /nfs/dbraw/zinc/23/32/72/169233272.db2.gz MQGLWJHXCORSOD-UHFFFAOYSA-N 0 1 192.197 0.865 40 0 ACABMN NNc1ccc2c[nH]nc2c1 89197317 169238167 /nfs/dbraw/zinc/23/81/67/169238167.db2.gz JEUOXVBPTOLXDQ-UHFFFAOYSA-N 0 1 148.169 0.849 40 0 in-vitro ACABMN NNc1nnnc2ccccc12 16954070 169239604 /nfs/dbraw/zinc/23/96/04/169239604.db2.gz KWPVCMKSTQEYCL-UHFFFAOYSA-N 0 1 161.168 0.310 40 0 ACABMN N[C@@H]1C(=O)NCCc2ccccc21 21982470 169249976 /nfs/dbraw/zinc/24/99/76/169249976.db2.gz QWJOGPWJTLUXTM-VIFPVBQESA-N 0 1 176.219 0.359 40 0 ACABMN N[C@@H]1CCn2c1nnc2C(F)(F)F 74271114 169256450 /nfs/dbraw/zinc/25/64/50/169256450.db2.gz QUMTYTONAKJXNP-GSVOUGTGSA-N 0 1 192.144 0.700 40 0 ACABMN N[C@@H]1COc2ccccc2NC1=O 39627946 169257369 /nfs/dbraw/zinc/25/73/69/169257369.db2.gz ZHNDGCJXEHFSRM-ZCFIWIBFSA-N 0 1 178.191 0.345 40 0 ACABMN N[C@@H]1C[C@@H]1S(=O)(=O)c1ccccc1 217981960 169258761 /nfs/dbraw/zinc/25/87/61/169258761.db2.gz BCWOIEUIRGXSFG-BDAKNGLRSA-N 0 1 197.259 0.560 40 0 ACABMN N[C@@H]1C[C@H]1S(=O)(=O)c1ccccc1 217982126 169260301 /nfs/dbraw/zinc/26/03/01/169260301.db2.gz BCWOIEUIRGXSFG-RKDXNWHRSA-N 0 1 197.259 0.560 40 0 ACABMN N[C@@H]1c2ccsc2C(=O)[C@@H]1O 1616669 169260585 /nfs/dbraw/zinc/26/05/85/169260585.db2.gz QBYRVKQYQIOGJB-RFZPGFLSSA-N 0 1 169.205 0.305 40 0 ACABMN N[C@@H]1c2ccsc2C(=O)[C@H]1O 3594155 169260889 /nfs/dbraw/zinc/26/08/89/169260889.db2.gz QBYRVKQYQIOGJB-UHNVWZDZSA-N 0 1 169.205 0.305 40 0 ACABMN N[C@H]1C(=O)NCCc2ccccc21 21982472 169269563 /nfs/dbraw/zinc/26/95/63/169269563.db2.gz QWJOGPWJTLUXTM-SECBINFHSA-N 0 1 176.219 0.359 40 0 ACABMN N[C@H]1CCn2c1nnc2C(F)(F)F 74271117 169276476 /nfs/dbraw/zinc/27/64/76/169276476.db2.gz QUMTYTONAKJXNP-VKHMYHEASA-N 0 1 192.144 0.700 40 0 ACABMN N[C@H]1COc2ccccc2NC1=O 39627948 169276718 /nfs/dbraw/zinc/27/67/18/169276718.db2.gz ZHNDGCJXEHFSRM-LURJTMIESA-N 0 1 178.191 0.345 40 0 ACABMN N[C@H]1C[C@@H]1S(=O)(=O)c1ccccc1 217982044 169277862 /nfs/dbraw/zinc/27/78/62/169277862.db2.gz BCWOIEUIRGXSFG-IUCAKERBSA-N 0 1 197.259 0.560 40 0 ACABMN N[C@H]1C[C@H]1S(=O)(=O)c1ccccc1 217982200 169279784 /nfs/dbraw/zinc/27/97/84/169279784.db2.gz BCWOIEUIRGXSFG-DTWKUNHWSA-N 0 1 197.259 0.560 40 0 ACABMN N[C@H]1c2ccsc2C(=O)[C@H]1O 3594158 169280793 /nfs/dbraw/zinc/28/07/93/169280793.db2.gz QBYRVKQYQIOGJB-WHFBIAKZSA-N 0 1 169.205 0.305 40 0 ACABMN N[C@H]1c2ccsc2C(=O)[C@@H]1O 3594157 169281510 /nfs/dbraw/zinc/28/15/10/169281510.db2.gz QBYRVKQYQIOGJB-CRCLSJGQSA-N 0 1 169.205 0.305 40 0 ACABMN Nc1cn[nH]c1C(=O)NCC1CC1 62810521 169284273 /nfs/dbraw/zinc/28/42/73/169284273.db2.gz WCDCNEDCPGGTQX-UHFFFAOYSA-N 0 1 180.211 0.132 40 0 ACABMN Nc1cn[nH]c1C(=O)NCC1CCC1 62810841 169284489 /nfs/dbraw/zinc/28/44/89/169284489.db2.gz FHUAZNUPDPSUPI-UHFFFAOYSA-N 0 1 194.238 0.522 40 0 ACABMN Nc1cc2[nH]ncc2cc1O 39048345 169289540 /nfs/dbraw/zinc/28/95/40/169289540.db2.gz NJLWAEKUAVYKDC-UHFFFAOYSA-N 0 1 149.153 0.851 40 0 in-vitro ACABMN Nc1ccc2c(c1)[nH+]cn2CC(=O)[O-] 26507084 169294385 /nfs/dbraw/zinc/29/43/85/169294385.db2.gz PRJUODYIBRFKFL-UHFFFAOYSA-N 0 1 191.190 0.703 40 0 ACABMN Nc1ccc2c(n1)CNC2 18531872 169294742 /nfs/dbraw/zinc/29/47/42/169294742.db2.gz XDCBZTDTVJFJCU-UHFFFAOYSA-N 0 1 135.170 0.267 40 0 ACABMN Nc1ccc2cc(O)[nH]c(=O)c2c1 85385242 169294867 /nfs/dbraw/zinc/29/48/67/169294867.db2.gz ZPIBZRULJXPIIS-UHFFFAOYSA-N 0 1 176.175 0.816 40 0 ACABMN Nc1ccc2[nH]c(C(=O)[O-])[nH+]c2c1 26896428 169295543 /nfs/dbraw/zinc/29/55/43/169295543.db2.gz JXXWTOCDJBQRHK-UHFFFAOYSA-N 0 1 177.163 0.843 40 0 ACABMN Nc1cn(-c2ccncc2)nn1 218797241 169300557 /nfs/dbraw/zinc/30/05/57/169300557.db2.gz NXYQQQYRLXGWTI-UHFFFAOYSA-N 0 1 161.168 0.245 40 0 ACABMN Nc1cnc2c(c1)CCN2 18532019 169301604 /nfs/dbraw/zinc/30/16/04/169301604.db2.gz WMHTZQOBYAXSJS-UHFFFAOYSA-N 0 1 135.170 0.632 40 0 ACABMN Nc1[nH]nc2cnc(Cl)nc12 108288507 169303574 /nfs/dbraw/zinc/30/35/74/169303574.db2.gz IANFDJWAITXNJD-UHFFFAOYSA-N 0 1 169.575 0.589 40 0 ACABMN Nc1nc(C(F)F)c2nc[nH]c2n1 217639593 169304513 /nfs/dbraw/zinc/30/45/13/169304513.db2.gz OFHYBNIXPAYEGO-UHFFFAOYSA-N 0 1 185.137 0.873 40 0 ACABMN Nc1nc(Cl)c2[nH]ncc2n1 44137919 169305635 /nfs/dbraw/zinc/30/56/35/169305635.db2.gz VDEKWYOMNWUSOI-UHFFFAOYSA-N 0 1 169.575 0.589 40 0 ACABMN Nc1nc(N2CCCC2)[nH]c(=S)n1 20160636 169305815 /nfs/dbraw/zinc/30/58/15/169305815.db2.gz ACOAGWGYBKARLE-UHFFFAOYSA-N 0 1 197.267 0.717 40 0 ACABMN Nc1nc(NC2CCCC2)cc(=O)[nH]1 17316566 169305969 /nfs/dbraw/zinc/30/59/69/169305969.db2.gz XQYIBHPUKPFWDA-UHFFFAOYSA-N 0 1 194.238 0.707 40 0 ACABMN Nc1nc2[nH]c(N)nc2c(=S)[nH]1 17289229 169306661 /nfs/dbraw/zinc/30/66/61/169306661.db2.gz BJIUPQWGYKDQNO-UHFFFAOYSA-N 0 1 182.212 0.180 40 0 ACABMN Nc1nc2cc(F)ccc2n1CCO 75947293 169306797 /nfs/dbraw/zinc/30/67/97/169306797.db2.gz VIJOVZTYDCSLLG-UHFFFAOYSA-N 0 1 195.197 0.750 40 0 ACABMN Nc1[nH]cc(CCCC(=O)[O-])[nH+]1 39132691 169307537 /nfs/dbraw/zinc/30/75/37/169307537.db2.gz YRSKJEDJLMFDRH-UHFFFAOYSA-N 0 1 169.184 0.399 40 0 ACABMN Nc1nc2ccccc2n1CCO 11920589 169307842 /nfs/dbraw/zinc/30/78/42/169307842.db2.gz PNFIQDGURPIMQE-UHFFFAOYSA-N 0 1 177.207 0.611 40 0 in-vitro ACABMN Nc1[nH]c2cccc(C(=O)[O-])c2[nH+]1 45821087 169308087 /nfs/dbraw/zinc/30/80/87/169308087.db2.gz ORQYHFUZYZIZKG-UHFFFAOYSA-N 0 1 177.163 0.843 40 0 ACABMN Nc1ncn2ccccc12 84238757 169310195 /nfs/dbraw/zinc/31/01/95/169310195.db2.gz XJAJIUWYCSBPEP-UHFFFAOYSA-N 0 1 133.154 0.917 40 0 ACABMN O=C(CNC1CC1)c1ccc[nH]1 79438298 169320735 /nfs/dbraw/zinc/32/07/35/169320735.db2.gz KNLSNBWEZGTKLN-UHFFFAOYSA-N 0 1 164.208 0.949 40 0 ACABMN O=C(NC1CC1)c1n[nH]cc1Cl 32611214 169326324 /nfs/dbraw/zinc/32/63/24/169326324.db2.gz UBWDDLQBTYZNHK-UHFFFAOYSA-N 0 1 185.614 0.955 40 0 ACABMN O=C([O-])C[N@H+]1CCN2CCCC[C@H]2C1 39321262 169339840 /nfs/dbraw/zinc/33/98/40/169339840.db2.gz OZGBQDAQVJWCNU-VIFPVBQESA-N 0 1 198.266 0.241 40 0 ACABMN O=C([O-])CN1CC[N@@H+]2CCCC[C@H]2C1 39321262 169339841 /nfs/dbraw/zinc/33/98/41/169339841.db2.gz OZGBQDAQVJWCNU-VIFPVBQESA-N 0 1 198.266 0.241 40 0 ACABMN O=C([O-])CN1CC[N@H+]2CCCC[C@H]2C1 39321262 169339843 /nfs/dbraw/zinc/33/98/43/169339843.db2.gz OZGBQDAQVJWCNU-VIFPVBQESA-N 0 1 198.266 0.241 40 0 ACABMN O=C([O-])C[N@H+]1C[C@H]2CC[C@@H]1C2 19093620 169340646 /nfs/dbraw/zinc/34/06/46/169340646.db2.gz UUDNITWWYBIYOX-NKWVEPMBSA-N 0 1 155.197 0.555 40 0 ACABMN O=C([O-])C[NH2+]CC(=O)c1cccs1 79421906 169341640 /nfs/dbraw/zinc/34/16/40/169341640.db2.gz PLGWVGWBXVSRHW-UHFFFAOYSA-N 0 1 199.231 0.605 40 0 ACABMN O=C([O-])[C@@H]1CC[N@H+](C2CC2)C1 61989268 169347785 /nfs/dbraw/zinc/34/77/85/169347785.db2.gz JHMCPKJOECQNOB-ZCFIWIBFSA-N 0 1 155.197 0.555 40 0 ACABMN O=C([O-])[C@@H]1CC[N@H+]1C1CC1 6185551 169348030 /nfs/dbraw/zinc/34/80/30/169348030.db2.gz QDRPFOSMXOKQSS-LURJTMIESA-N 0 1 141.170 0.308 40 0 ACABMN O=C([O-])[C@@H]1C[C@H]2CCC[N@H+]2C1 20443493 169349566 /nfs/dbraw/zinc/34/95/66/169349566.db2.gz PWYVGBXGOHIGEA-RNFRBKRXSA-N 0 1 155.197 0.555 40 0 ACABMN O=C([O-])[C@@H]1C[C@@H]2CCC[N@H+]2C1 20443483 169349874 /nfs/dbraw/zinc/34/98/74/169349874.db2.gz PWYVGBXGOHIGEA-RQJHMYQMSA-N 0 1 155.197 0.555 40 0 ACABMN O=C([O-])[C@H]1CCC[N@H+]1CC1CC1 8699066 169352226 /nfs/dbraw/zinc/35/22/26/169352226.db2.gz JZKXCORAHHXBTE-MRVPVSSYSA-N 0 1 169.224 0.945 40 0 ACABMN O=C([O-])[C@H]1CC[N@H+](C2CC2)C1 61989266 169352572 /nfs/dbraw/zinc/35/25/72/169352572.db2.gz JHMCPKJOECQNOB-LURJTMIESA-N 0 1 155.197 0.555 40 0 ACABMN O=C([O-])[C@H]1CC[N@H+]1C1CC1 2525581 169353112 /nfs/dbraw/zinc/35/31/12/169353112.db2.gz QDRPFOSMXOKQSS-ZCFIWIBFSA-N 0 1 141.170 0.308 40 0 ACABMN O=C([O-])[C@H]1C[C@@H]2CCC[N@H+]2C1 20443489 169353501 /nfs/dbraw/zinc/35/35/01/169353501.db2.gz PWYVGBXGOHIGEA-BQBZGAKWSA-N 0 1 155.197 0.555 40 0 ACABMN 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/nfs/dbraw/zinc/63/52/99/325635299.db2.gz AOURSDADWOQXBX-QMMMGPOBSA-N 0 1 191.234 0.520 40 0 ACABMN O=C1[C@H]2CC3C[C@@H]1C[N@@H+](C3)C2 332488 342933565 /nfs/dbraw/zinc/93/35/65/342933565.db2.gz XGZKYPXTXBKQTM-IEESLHIDSA-N 0 1 151.209 0.527 40 0 ACABMN Cc1ccc(/C=C2/NC(=O)NC2=O)o1 1097410 342943621 /nfs/dbraw/zinc/94/36/21/342943621.db2.gz SVKZXKKTIHBLDS-QPJJXVBHSA-N 0 1 192.174 0.768 40 0 ACABMN Cc1nc2c(=S)[nH]c(N)nc2[nH]1 1670866 342956428 /nfs/dbraw/zinc/95/64/28/342956428.db2.gz VFPBXHBKDUKYRE-UHFFFAOYSA-N 0 1 181.224 0.906 40 0 ACABMN Cc1cc(N(C)C)nc(N(C)C)n1 1677623 342957110 /nfs/dbraw/zinc/95/71/10/342957110.db2.gz CLUPKZJSRWUNHD-UHFFFAOYSA-N 0 1 180.255 0.917 40 0 ACABMN C[N@H+](CC(=O)[O-])Cc1ccco1 1677386 342957216 /nfs/dbraw/zinc/95/72/16/342957216.db2.gz VOVYGRZZOYLQDY-UHFFFAOYSA-N 0 1 169.180 0.796 40 0 ACABMN C[N@@H+](CC(=O)[O-])Cc1ccco1 1677386 342957218 /nfs/dbraw/zinc/95/72/18/342957218.db2.gz VOVYGRZZOYLQDY-UHFFFAOYSA-N 0 1 169.180 0.796 40 0 ACABMN CN1CCC[C@H](OC(=O)N(C)C)C1 1693000 342959417 /nfs/dbraw/zinc/95/94/17/342959417.db2.gz AOZLXUSJCLULOD-QMMMGPOBSA-N 0 1 186.255 0.779 40 0 ACABMN CCc1c(O)n(C)c(=O)n(C)c1=O 1716689 342961550 /nfs/dbraw/zinc/96/15/50/342961550.db2.gz QBCQXNDNMOHQIU-UHFFFAOYSA-N 0 1 184.195 0.063 40 0 ACABMN C[N@H+]1CC[C@H]2CCCCN2C(=O)C1 1717686 342962010 /nfs/dbraw/zinc/96/20/10/342962010.db2.gz CCYDMFCUIVNTNW-SECBINFHSA-N 0 1 182.267 0.703 40 0 ACABMN CN1CC[C@H]2CCCCN2C(=O)C1 1717686 342962012 /nfs/dbraw/zinc/96/20/12/342962012.db2.gz CCYDMFCUIVNTNW-SECBINFHSA-N 0 1 182.267 0.703 40 0 ACABMN CN1CC[C@H]2CCCC[N@H+]2CC1=O 1717677 342962026 /nfs/dbraw/zinc/96/20/26/342962026.db2.gz NMHUKABQLSIYLC-SECBINFHSA-N 0 1 182.267 0.703 40 0 ACABMN CC(C)[N@H+]1CC[C@@H]1C(=O)[O-] 1722220 342962337 /nfs/dbraw/zinc/96/23/37/342962337.db2.gz QXSMFOUJZBBPIV-ZCFIWIBFSA-N 0 1 143.186 0.554 40 0 ACABMN C[C@H](C(N)=O)C(=O)c1ccccc1 2042203 342969027 /nfs/dbraw/zinc/96/90/27/342969027.db2.gz KILJGOYISSXUOS-ZETCQYMHSA-N 0 1 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/nfs/dbraw/zinc/98/87/05/342988705.db2.gz VMAVSUNXIXUBBU-REOHCLBHSA-N 0 1 139.101 0.054 40 0 ACABMN C[C@H]1NC1(C)C 4722622 342994692 /nfs/dbraw/zinc/99/46/92/342994692.db2.gz AMDSLFHCCDFCGU-SCSAIBSYSA-N 0 1 85.150 0.757 40 0 ACABMN C[N@H+]1[C@H]2CC[C@H](C(=O)[O-])[C@@H]1CC2 4887022 342996606 /nfs/dbraw/zinc/99/66/06/342996606.db2.gz TXSARNVUDNBDKR-FXQIFTODSA-N 0 1 169.224 0.944 40 0 ACABMN CN1CC[C@@H]2CCCCN2C(=O)C1 4962037 342996973 /nfs/dbraw/zinc/99/69/73/342996973.db2.gz CCYDMFCUIVNTNW-VIFPVBQESA-N 0 1 182.267 0.703 40 0 ACABMN C[C@H]1CCC[C@@H]2OC(=O)C(C(N)=O)[C@H]12 4990968 342997865 /nfs/dbraw/zinc/99/78/65/342997865.db2.gz GTXBTFSAUWIGKI-RULNZFCNSA-N 0 1 197.234 0.450 40 0 ACABMN C[C@H]1CCC[C@H]2OC(=O)C(C(N)=O)[C@H]12 4990966 342997875 /nfs/dbraw/zinc/99/78/75/342997875.db2.gz GTXBTFSAUWIGKI-LXGUWJNJSA-N 0 1 197.234 0.450 40 0 ACABMN CCC(=O)[C@@H]1CCOC1=O 5015142 342998348 /nfs/dbraw/zinc/99/83/48/342998348.db2.gz NMBNELUCVZVUCO-YFKPBYRVSA-N 0 1 142.154 0.529 40 0 ACABMN CC1=CC2=NC(=O)CC(=O)N2C=C1 5296426 343000648 /nfs/dbraw/zinc/00/06/48/343000648.db2.gz YZEPPXWJRMSDLI-UHFFFAOYSA-N 0 1 176.175 0.617 40 0 ACABMN CN(C)C1=NC(C)(C)CO1 5415159 343002032 /nfs/dbraw/zinc/00/20/32/343002032.db2.gz OTCFUOZKZRXYRY-UHFFFAOYSA-N 0 1 142.202 0.713 40 0 ACABMN Cc1[nH]nc2c1NC(=O)OCC2 5462682 343003432 /nfs/dbraw/zinc/00/34/32/343003432.db2.gz KMBUBFZYSQSCDL-UHFFFAOYSA-N 0 1 167.168 0.823 40 0 ACABMN Cc1cc(C[C@@H](C)O)[nH]n1 5503943 343004223 /nfs/dbraw/zinc/00/42/23/343004223.db2.gz KYCMNNIDFRQYSG-ZCFIWIBFSA-N 0 1 140.186 0.641 40 0 ACABMN C[C@H]1CC(=O)CC(=O)O1 6037348 343011456 /nfs/dbraw/zinc/01/14/56/343011456.db2.gz UUVIHKCBKAOTEW-BYPYZUCNSA-N 0 1 128.127 0.281 40 0 ACABMN CN(C)C(=S)N=C(O)N(C)C 6371798 343014216 /nfs/dbraw/zinc/01/42/16/343014216.db2.gz QDQACASBAIWXJJ-UHFFFAOYSA-N 0 1 175.257 0.104 40 0 ACABMN C[N@H+]1CCC[C@H](OCC(=O)[O-])C1 8216012 343017805 /nfs/dbraw/zinc/01/78/05/343017805.db2.gz MAYLSTDSVPBFHK-ZETCQYMHSA-N 0 1 173.212 0.182 40 0 ACABMN CC[C@H]1CN1 8613031 343019130 /nfs/dbraw/zinc/01/91/30/343019130.db2.gz CSWPOLMVXVBCSV-BYPYZUCNSA-N 0 1 71.123 0.368 40 0 ACABMN Cc1c(O)nc2sccn2c1=O 8647994 343019423 /nfs/dbraw/zinc/01/94/23/343019423.db2.gz PCHZWZUJRLKDKO-UHFFFAOYSA-N 0 1 182.204 0.770 40 0 ACABMN Cc1c(O)nc2n(c1=O)CCS2 8672868 343019475 /nfs/dbraw/zinc/01/94/75/343019475.db2.gz WQPBRPUCNVJARO-UHFFFAOYSA-N 0 1 184.220 0.363 40 0 ACABMN Cc1cccc(NC(=O)CN)n1 11805349 343025205 /nfs/dbraw/zinc/02/52/05/343025205.db2.gz MLSOWEAUGKXXAU-UHFFFAOYSA-N 0 1 165.196 0.287 40 0 ACABMN Cc1ccc2nnn(O)c2c1 16348294 343043568 /nfs/dbraw/zinc/04/35/68/343043568.db2.gz PEFBAFXTCWVHCL-UHFFFAOYSA-N 0 1 149.153 0.977 40 0 ACABMN Cc1cc(C)n2c(=O)cc(O)nc2n1 16957811 343045179 /nfs/dbraw/zinc/04/51/79/343045179.db2.gz XINDOZZNHQJIHS-UHFFFAOYSA-N 0 1 191.190 0.412 40 0 ACABMN CCCC1=Nn2c(n[nH]c2=S)NN1 16983293 343045712 /nfs/dbraw/zinc/04/57/12/343045712.db2.gz UJBDYHATWNRSOB-UHFFFAOYSA-N 0 1 198.255 0.832 40 0 ACABMN CC/C(C)=C1/NC(=O)NC1=O 17301793 343046437 /nfs/dbraw/zinc/04/64/37/343046437.db2.gz SAJFNBFKWLDJBX-SNAWJCMRSA-N 0 1 154.169 0.510 40 0 ACABMN CN(CCNN)Cc1ccccc1 19167031 343051622 /nfs/dbraw/zinc/05/16/22/343051622.db2.gz NXIOUCKZOJSWKI-UHFFFAOYSA-N 0 1 179.267 0.582 40 0 ACABMN C[C@H](N)[C@H]([NH3+])CCCCCC(=O)[O-] 19364244 343053317 /nfs/dbraw/zinc/05/33/17/343053317.db2.gz KCEGBPIYGIWCDH-JGVFFNPUSA-N 0 1 188.271 0.696 40 0 in-vivo,metabolite ACABMN C[C@H]([NH3+])[C@H](N)CCCCCC(=O)[O-] 19364244 343053321 /nfs/dbraw/zinc/05/33/21/343053321.db2.gz KCEGBPIYGIWCDH-JGVFFNPUSA-N 0 1 188.271 0.696 40 0 in-vivo,metabolite ACABMN C[C@H](N)[C@@H]([NH3+])CCCCCC(=O)[O-] 19364247 343053494 /nfs/dbraw/zinc/05/34/94/343053494.db2.gz KCEGBPIYGIWCDH-YUMQZZPRSA-N 0 1 188.271 0.696 40 0 in-vitro,metabolite ACABMN C[C@H]([NH3+])[C@@H](N)CCCCCC(=O)[O-] 19364247 343053495 /nfs/dbraw/zinc/05/34/95/343053495.db2.gz KCEGBPIYGIWCDH-YUMQZZPRSA-N 0 1 188.271 0.696 40 0 in-vitro,metabolite ACABMN Cc1cc(CN2CCOCC2)n[nH]1 19419559 343054840 /nfs/dbraw/zinc/05/48/40/343054840.db2.gz FWSVXLAQDWUTBY-UHFFFAOYSA-N 0 1 181.239 0.550 40 0 ACABMN Cc1cnc(NC(=O)CN)s1 19505668 343056737 /nfs/dbraw/zinc/05/67/37/343056737.db2.gz KBYJMROVZJJYSI-UHFFFAOYSA-N 0 1 171.225 0.349 40 0 ACABMN CC[C@@H](O)CN1CCOCC1 20254963 343070309 /nfs/dbraw/zinc/07/03/09/343070309.db2.gz UCBNFSNJAAJCJL-MRVPVSSYSA-N 0 1 159.229 0.090 40 0 ACABMN CC[C@H](O)CN1CCOCC1 20254966 343070402 /nfs/dbraw/zinc/07/04/02/343070402.db2.gz UCBNFSNJAAJCJL-QMMMGPOBSA-N 0 1 159.229 0.090 40 0 ACABMN CC[C@](N)(C(N)=O)c1ccccc1 20506673 343073895 /nfs/dbraw/zinc/07/38/95/343073895.db2.gz YCPTZRUVAHGKMX-SNVBAGLBSA-N 0 1 178.235 0.736 40 0 ACABMN CC[C@@](N)(C(N)=O)c1ccccc1 20506671 343073986 /nfs/dbraw/zinc/07/39/86/343073986.db2.gz YCPTZRUVAHGKMX-JTQLQIEISA-N 0 1 178.235 0.736 40 0 ACABMN C[N@@H+]1[C@H]2CC[C@@H]1CC(N)(C(=O)[O-])C2 20524119 343074222 /nfs/dbraw/zinc/07/42/22/343074222.db2.gz GTHGYQQMJSFMJK-AVSFMBPQSA-N 0 1 184.239 0.025 40 0 ACABMN C[N@H+]1[C@H]2CC[C@@H]1CC(N)(C(=O)[O-])C2 20524119 343074224 /nfs/dbraw/zinc/07/42/24/343074224.db2.gz GTHGYQQMJSFMJK-AVSFMBPQSA-N 0 1 184.239 0.025 40 0 ACABMN CC(C)Oc1nc(N)cc(=O)[nH]1 20549875 343074278 /nfs/dbraw/zinc/07/42/78/343074278.db2.gz CXOPSLKKJXSAFZ-UHFFFAOYSA-N 0 1 169.184 0.139 40 0 ACABMN C[C@H]1NCCc2nccnc21 20974172 343074808 /nfs/dbraw/zinc/07/48/08/343074808.db2.gz NREAXSXHEQIWTH-ZCFIWIBFSA-N 0 1 149.197 0.683 40 0 ACABMN CN(C)C(=O)CNCc1ccncc1 21519794 343075741 /nfs/dbraw/zinc/07/57/41/343075741.db2.gz KBIXYXRLTOYBKQ-UHFFFAOYSA-N 0 1 193.250 0.259 40 0 ACABMN CC[C@](C)(C(=O)[O-])[NH+]1CCOCC1 22122830 343078780 /nfs/dbraw/zinc/07/87/80/343078780.db2.gz QTLLHCKRRLPJFG-SECBINFHSA-N 0 1 187.239 0.572 40 0 ACABMN CC[C@@](C)(C(=O)[O-])[NH+]1CCOCC1 22122834 343078944 /nfs/dbraw/zinc/07/89/44/343078944.db2.gz QTLLHCKRRLPJFG-VIFPVBQESA-N 0 1 187.239 0.572 40 0 ACABMN CC[C@](C)(C(=O)OC)N(C)C 22123432 343079104 /nfs/dbraw/zinc/07/91/04/343079104.db2.gz MOSLCHFBBFARQK-MRVPVSSYSA-N 0 1 159.229 0.890 40 0 ACABMN CC[C@@](C)(C(=O)OC)N(C)C 22123437 343079213 /nfs/dbraw/zinc/07/92/13/343079213.db2.gz MOSLCHFBBFARQK-QMMMGPOBSA-N 0 1 159.229 0.890 40 0 ACABMN CC[C@H](C)C(=O)N1CCNCC1 22219546 343081158 /nfs/dbraw/zinc/08/11/58/343081158.db2.gz SOBUKBHFURYFHK-QMMMGPOBSA-N 0 1 170.256 0.464 40 0 ACABMN Cc1ncn2c1CNCC2 26046802 343087437 /nfs/dbraw/zinc/08/74/37/343087437.db2.gz ZKNZWYHIVHKZHE-UHFFFAOYSA-N 0 1 137.186 0.295 40 0 ACABMN Cc1cc(NN)cc(C)n1 26460138 343088386 /nfs/dbraw/zinc/08/83/86/343088386.db2.gz TWGPPTZEAGTBRS-UHFFFAOYSA-N 0 1 137.186 0.984 40 0 ACABMN Cc1cc(C)nc([C@@H]([NH3+])C(=O)[O-])n1 26459528 343088486 /nfs/dbraw/zinc/08/84/86/343088486.db2.gz PPNWMCGPOFOLJT-ZCFIWIBFSA-N 0 1 181.195 0.178 40 0 ACABMN Cc1c(-c2cc(CN)no2)cnn1C 26545438 343089870 /nfs/dbraw/zinc/08/98/70/343089870.db2.gz CZVTYRQQAUVPKB-UHFFFAOYSA-N 0 1 192.222 0.842 40 0 ACABMN Cc1nc[nH]c1C=CC(=O)[O-] 26896018 343090686 /nfs/dbraw/zinc/09/06/86/343090686.db2.gz 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195.266 0.539 40 0 ACABMN CC[C@@H](CO)N1CCc2nc[nH]c2C1 929069984 631081878 /nfs/dbraw/zinc/08/18/78/631081878.db2.gz PGBOTMMMCGEVDM-QMMMGPOBSA-N 0 1 195.266 0.539 40 0 ACABMN CCN1CC(=O)NC[C@H]1C(C)(C)C 933825620 631141565 /nfs/dbraw/zinc/14/15/65/631141565.db2.gz FZNSRZNONJVHNB-QMMMGPOBSA-N 0 1 184.283 0.853 40 0 ACABMN CCN1CC(=O)NC[C@@H]1C(C)(C)C 933825619 631141977 /nfs/dbraw/zinc/14/19/77/631141977.db2.gz FZNSRZNONJVHNB-MRVPVSSYSA-N 0 1 184.283 0.853 40 0 ACABMN COC(=O)c1cc2ccc(N)nc2[nH]1 214887183 1224218655 /nfs/dbraw/zinc/21/86/55/1224218655.db2.gz SJVWBOQVRZYUIU-UHFFFAOYSA-N 0 1 191.190 0.932 40 0 ACABMN NC(=O)c1cc([C@H]2CCCCN2)n[nH]1 390827459 527033184 /nfs/dbraw/zinc/03/31/84/527033184.db2.gz HDYFLIVGXXBZJE-ZCFIWIBFSA-N 0 1 194.238 0.323 40 0 ACABMN NC(=O)c1cc([C@@H]2CCCCN2)n[nH]1 390827455 527033194 /nfs/dbraw/zinc/03/31/94/527033194.db2.gz HDYFLIVGXXBZJE-LURJTMIESA-N 0 1 194.238 0.323 40 0 ACABMN