smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1noc(C(=O)[O-])c1C[C@@H]([NH3+])C(=O)[O-] ZINC000001488496 170605985 /nfs/dbraw/zinc/60/59/85/170605985.db2.gz SASIKKFHZDUYDD-RXMQYKEDSA-N -1 0 244.203 -0.274 1 0 BBAFRM O=C1[N-]C(=O)[C@]2(CC[C@H](O)C2)c2cc[n+]([O-])cc21 ZINC000001578525 182794344 /nfs/dbraw/zinc/79/43/44/182794344.db2.gz KEVNMSQFSQVFJG-MADCSZMMSA-N -1 0 248.238 -0.627 1 0 BBAFRM Cc1nc2c(=O)[n-]c(=O)nc-2n(CCO)c1C ZINC000001857651 180060108 /nfs/dbraw/zinc/06/01/08/180060108.db2.gz YFLJDQVSXQDXCY-UHFFFAOYSA-N -1 0 236.231 -0.959 1 0 BBAFRM C=C(O[C@@H]1C=C(C(=O)[O-])C=C[C@@H]1[NH3+])C(=O)[O-] ZINC000003869292 560190331 /nfs/dbraw/zinc/19/03/31/560190331.db2.gz OIUJHGOLFKDBSU-JGVFFNPUSA-N -1 0 225.200 -0.122 1 0 in-vitro BBAFRM COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@@H]1C ZINC000003975799 174013352 /nfs/dbraw/zinc/01/33/52/174013352.db2.gz XUUNBOUAUWVPDD-BDVNFPICSA-N -1 0 241.243 -0.214 1 0 BBAFRM COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000003975800 174013453 /nfs/dbraw/zinc/01/34/53/174013453.db2.gz XUUNBOUAUWVPDD-DBRKOABJSA-N -1 0 241.243 -0.214 1 0 BBAFRM COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1 ZINC000003975801 174013572 /nfs/dbraw/zinc/01/35/72/174013572.db2.gz JQVSNQBXQNNKIW-WYDQCIBASA-N -1 0 227.216 -0.460 1 0 BBAFRM CC(C)C[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000005274026 188278019 /nfs/dbraw/zinc/27/80/19/188278019.db2.gz BQBCIBCLXBKYHW-PRJMDXOYSA-N -1 0 232.280 -0.690 1 0 endogenous,in-man BBAFRM CC(C)O[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-] ZINC000006364759 167284055 /nfs/dbraw/zinc/28/40/55/167284055.db2.gz DALHHSOTZKMXMV-YFKPBYRVSA-N -1 0 227.153 -0.060 1 0 in-vivo BBAFRM CC(C)O[P@@](=O)([O-])OC[C@@H]([NH3+])C(=O)[O-] ZINC000006364760 167284550 /nfs/dbraw/zinc/28/45/50/167284550.db2.gz DALHHSOTZKMXMV-RXMQYKEDSA-N -1 0 227.153 -0.060 1 0 in-vivo BBAFRM [NH3+][C@@H](CSCCC(=O)C(=O)[O-])C(=O)[O-] ZINC000012495524 571694869 /nfs/dbraw/zinc/69/48/69/571694869.db2.gz MXVUEJUCBIAFCN-BYPYZUCNSA-N -1 0 221.234 -0.825 1 0 endogenous,in-man BBAFRM [NH3+][C@H](CSCCC(=O)C(=O)[O-])C(=O)[O-] ZINC000012495529 571694806 /nfs/dbraw/zinc/69/48/06/571694806.db2.gz MXVUEJUCBIAFCN-SCSAIBSYSA-N -1 0 221.234 -0.825 1 0 endogenous,in-man BBAFRM CC[C@H](C)[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000013545149 574413347 /nfs/dbraw/zinc/41/33/47/574413347.db2.gz LINGSRBTYZDMNT-HAFWLYHUSA-N -1 0 246.263 -0.596 1 0 endogenous,in-vitro BBAFRM O=C([O-])[C@]1(O)C=C(c2ccoc2)[C@@H](O)[C@H](O)C1 ZINC000013648333 187251228 /nfs/dbraw/zinc/25/12/28/187251228.db2.gz NCNFPCUXYZKRRC-KKZNHRDASA-N -1 0 240.211 -0.396 1 0 BBAFRM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CO)S[C@H]12 ZINC000013650612 175996292 /nfs/dbraw/zinc/99/62/92/175996292.db2.gz XAUKSCKXLKXBSK-UWBRJAPDSA-N -1 0 245.256 -0.813 1 0 BBAFRM [NH3+][C@@H](Cc1c(=O)[n-]oc1-c1ncc[nH]1)C(=O)[O-] ZINC000013764867 181553522 /nfs/dbraw/zinc/55/35/22/181553522.db2.gz MJVXTLMESKYRAU-YFKPBYRVSA-N -1 0 238.203 -0.275 1 0 BBAFRM [NH3+][C@@H](Cc1c(=O)[n-]oc1-c1cccnc1)C(=O)[O-] ZINC000013780075 181553465 /nfs/dbraw/zinc/55/34/65/181553465.db2.gz NPKVZDSIJJRENP-QMMMGPOBSA-N -1 0 249.226 -0.016 1 0 BBAFRM [NH3+][C@]1(C(=O)[O-])[C@H]2[C@@H](C[C@H]1F)[C@@H]2C(=O)[O-] ZINC000013835673 181662107 /nfs/dbraw/zinc/66/21/07/181662107.db2.gz DIWVNJFXRKZAGI-AZDHXYLBSA-N -1 0 203.169 -0.543 1 0 BBAFRM CCn1oc(C(=O)[O-])c(C[C@@H]([NH3+])C(=O)[O-])c1=O ZINC000013835706 172291329 /nfs/dbraw/zinc/29/13/29/172291329.db2.gz NYEGDLKGXPDMKY-RXMQYKEDSA-N -1 0 244.203 -0.886 1 0 BBAFRM CCn1oc(C(=O)[O-])c(C[C@H]([NH3+])C(=O)[O-])c1=O ZINC000013835707 172291615 /nfs/dbraw/zinc/29/16/15/172291615.db2.gz NYEGDLKGXPDMKY-YFKPBYRVSA-N -1 0 244.203 -0.886 1 0 BBAFRM Nc1ccc2[nH]c(=O)c3nc(C(=O)[O-])nn3c2c1 ZINC000013864095 187251239 /nfs/dbraw/zinc/25/12/39/187251239.db2.gz FCZCDBTWWAPZRL-UHFFFAOYSA-N -1 0 245.198 -0.149 1 0 BBAFRM O=C([O-])[C@@H]1C[C@@H](OS(=O)(=O)[O-])CC[NH2+]1 ZINC000014506087 182520146 /nfs/dbraw/zinc/52/01/46/182520146.db2.gz QYYTWKBQFWCKMW-WHFBIAKZSA-N -1 0 225.222 -0.989 1 0 BBAFRM CO[C@H]1O[C@@H](C(=O)[O-])[C@@H]2OC(C)(C)O[C@H]21 ZINC000014687215 174906766 /nfs/dbraw/zinc/90/67/66/174906766.db2.gz BTFKDZSYIKUCGF-FJDLHZNMSA-N -1 0 218.205 -0.038 1 0 BBAFRM O=c1[n-]c(=O)c(Cl)c(N2CCOCC2)[nH]1 ZINC000014972679 132322727 /nfs/dbraw/zinc/32/27/27/132322727.db2.gz XNTFHFBBZXDZLD-UHFFFAOYSA-N -1 0 231.639 -0.447 1 0 BBAFRM Nc1ncnc2c1ncn2CC[C@@H](O)C(=O)[O-] ZINC000015203319 571735084 /nfs/dbraw/zinc/73/50/84/571735084.db2.gz NWPWVFAEENVVJM-RXMQYKEDSA-N -1 0 237.219 -0.756 1 0 endogenous,in-man BBAFRM Nc1ncnc2c1ncn2CC[C@H](O)C(=O)[O-] ZINC000015203321 571735285 /nfs/dbraw/zinc/73/52/85/571735285.db2.gz NWPWVFAEENVVJM-YFKPBYRVSA-N -1 0 237.219 -0.756 1 0 endogenous,in-man BBAFRM [NH3+]CCCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-] ZINC000016052354 574413913 /nfs/dbraw/zinc/41/39/13/574413913.db2.gz XEOGRHZGJFTETQ-ZETCQYMHSA-N -1 0 246.263 -0.450 1 0 endogenous,in-vitro BBAFRM COCc1cc(=O)n2nc(NC(C)=O)[n-]c2n1 ZINC000018085901 522937821 /nfs/dbraw/zinc/93/78/21/522937821.db2.gz MHLREAFDTAOVJZ-UHFFFAOYSA-N -1 0 237.219 -0.065 1 0 BBAFRM CC(=O)Nc1ccc(C(=O)[O-])cc1NC(N)N ZINC000019328706 187251890 /nfs/dbraw/zinc/25/18/90/187251890.db2.gz HIXHCUDMJUERSJ-UHFFFAOYSA-N -1 0 238.247 -0.044 1 0 in-vivo BBAFRM CN(C)C(=O)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)[O-] ZINC000025605611 172384883 /nfs/dbraw/zinc/38/48/83/172384883.db2.gz FEZCVPDQFHFYEK-CWKFCGSDSA-N -1 0 211.217 -0.271 1 0 BBAFRM CN(C)C(=O)[C@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)[O-] ZINC000025605618 172387703 /nfs/dbraw/zinc/38/77/03/172387703.db2.gz FEZCVPDQFHFYEK-KVPKETBZSA-N -1 0 211.217 -0.271 1 0 BBAFRM [NH3+][C@@H](CCC(=O)N1CCC[C@@H]1C(=O)[O-])C(=O)[O-] ZINC000025974420 574413965 /nfs/dbraw/zinc/41/39/65/574413965.db2.gz VBCZKAGVUKCANO-NKWVEPMBSA-N -1 0 244.247 -0.746 1 0 endogenous,in-vitro BBAFRM [NH3+][C@H](CCC(=O)N1CCC[C@@H]1C(=O)[O-])C(=O)[O-] ZINC000025974428 574413960 /nfs/dbraw/zinc/41/39/60/574413960.db2.gz VBCZKAGVUKCANO-RNFRBKRXSA-N -1 0 244.247 -0.746 1 0 endogenous,in-vitro BBAFRM [NH3+][C@@H](CCC(=O)N1CCC[C@H]1C(=O)[O-])C(=O)[O-] ZINC000025974436 574413956 /nfs/dbraw/zinc/41/39/56/574413956.db2.gz VBCZKAGVUKCANO-BQBZGAKWSA-N -1 0 244.247 -0.746 1 0 endogenous,in-vitro BBAFRM [NH3+][C@H](CCC(=O)N1CCC[C@H]1C(=O)[O-])C(=O)[O-] ZINC000025974444 574413964 /nfs/dbraw/zinc/41/39/64/574413964.db2.gz VBCZKAGVUKCANO-RQJHMYQMSA-N -1 0 244.247 -0.746 1 0 endogenous,in-vitro BBAFRM CC(C)O[C@H]1OC(C(=O)[O-])=C[C@@H](O)[C@@H]1O ZINC000026178571 167282691 /nfs/dbraw/zinc/28/26/91/167282691.db2.gz CHHHNHSPFUPWHC-SHRPOTNHSA-N -1 0 218.205 -0.542 1 0 BBAFRM CC(C)O[C@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1O ZINC000026178580 167282604 /nfs/dbraw/zinc/28/26/04/167282604.db2.gz CHHHNHSPFUPWHC-GCHGDONOSA-N -1 0 218.205 -0.542 1 0 BBAFRM CCC(=O)SC[C@H](C(=O)[O-])[C@@H]([NH3+])C(=O)[O-] ZINC000026258473 168251058 /nfs/dbraw/zinc/25/10/58/168251058.db2.gz OFAANKVYISRRKA-UJURSFKZSA-N -1 0 235.261 -0.231 1 0 BBAFRM CCC(=O)SC[C@@H](C(=O)[O-])[C@@H]([NH3+])C(=O)[O-] ZINC000026258480 168250834 /nfs/dbraw/zinc/25/08/34/168250834.db2.gz OFAANKVYISRRKA-INEUFUBQSA-N -1 0 235.261 -0.231 1 0 BBAFRM CCC(=O)SC[C@H](C(=O)[O-])[C@H]([NH3+])C(=O)[O-] ZINC000026258487 168250761 /nfs/dbraw/zinc/25/07/61/168250761.db2.gz OFAANKVYISRRKA-NJGYIYPDSA-N -1 0 235.261 -0.231 1 0 BBAFRM CCC(=O)SC[C@@H](C(=O)[O-])[C@H]([NH3+])C(=O)[O-] ZINC000026258494 168251302 /nfs/dbraw/zinc/25/13/02/168251302.db2.gz OFAANKVYISRRKA-XINAWCOVSA-N -1 0 235.261 -0.231 1 0 BBAFRM CC(C)[C@@H](CNO)C(=O)NCCC(=O)[O-] ZINC000026260370 167399661 /nfs/dbraw/zinc/39/96/61/167399661.db2.gz BXMYBDDKXCHAOE-SSDOTTSWSA-N -1 0 218.253 -0.172 1 0 BBAFRM C[N@@H+]1CC[C@H](CP(=O)([O-])O)C[C@@H]1C(=O)[O-] ZINC000026270433 173147559 /nfs/dbraw/zinc/14/75/59/173147559.db2.gz WUAIWOKLDATGLK-NKWVEPMBSA-N -1 0 237.192 -0.041 1 0 BBAFRM CNC(=O)SC[C@H](C(=O)[O-])[C@@H]([NH3+])C(=O)[O-] ZINC000026277905 173293962 /nfs/dbraw/zinc/29/39/62/173293962.db2.gz FSUHCXBOQCVKIY-IUYQGCFVSA-N -1 0 236.249 -0.828 1 0 BBAFRM CNC(=O)SC[C@@H](C(=O)[O-])[C@@H]([NH3+])C(=O)[O-] ZINC000026277911 173293615 /nfs/dbraw/zinc/29/36/15/173293615.db2.gz FSUHCXBOQCVKIY-QWWZWVQMSA-N -1 0 236.249 -0.828 1 0 BBAFRM CNC(=O)SC[C@H](C(=O)[O-])[C@H]([NH3+])C(=O)[O-] ZINC000026277915 173293805 /nfs/dbraw/zinc/29/38/05/173293805.db2.gz FSUHCXBOQCVKIY-IMJSIDKUSA-N -1 0 236.249 -0.828 1 0 BBAFRM CNC(=O)SC[C@@H](C(=O)[O-])[C@H]([NH3+])C(=O)[O-] ZINC000026277920 173293690 /nfs/dbraw/zinc/29/36/90/173293690.db2.gz FSUHCXBOQCVKIY-DMTCNVIQSA-N -1 0 236.249 -0.828 1 0 BBAFRM COc1cccc2c(=O)n(-c3nnn[n-]3)cnc12 ZINC000026479738 175298142 /nfs/dbraw/zinc/29/81/42/175298142.db2.gz CLSRVSGUNUEBGJ-UHFFFAOYSA-N -1 0 244.214 -0.093 1 0 BBAFRM COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1 ZINC000026671332 174012515 /nfs/dbraw/zinc/01/25/15/174012515.db2.gz BHOSGWAQXBMIFP-XZFOZZDRSA-N -1 0 245.256 -0.201 1 0 BBAFRM C[C@@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O ZINC000026742543 175625023 /nfs/dbraw/zinc/62/50/23/175625023.db2.gz NCMPYJUFEPHMFT-YOWKYNACSA-N -1 0 239.227 -0.378 1 0 BBAFRM CCNC(=O)c1cc(=O)c(O)c(C(=O)[O-])o1 ZINC000026973454 170100405 /nfs/dbraw/zinc/10/04/05/170100405.db2.gz PUVCLGONOUXELV-UHFFFAOYSA-N -1 0 227.172 -0.207 1 0 BBAFRM CNC1=NS(=O)(=O)[N-]c2nc(C)c(C)nc21 ZINC000027312807 173321767 /nfs/dbraw/zinc/32/17/67/173321767.db2.gz RDAOLQWMYWYTRL-UHFFFAOYSA-N -1 0 241.276 -0.270 1 0 BBAFRM C/C=C/C=c1\[n-]c(=O)/c(=C/C=C/C)[nH]c1=O ZINC000028092113 188110416 /nfs/dbraw/zinc/11/04/16/188110416.db2.gz KIDNJVTVYIIMEZ-UXXNSPMGSA-N -1 0 218.256 -0.224 1 0 BBAFRM CN(C)C(=O)[C@H]1[C@H]2C=C[C@H](O2)[C@H]1C(=O)[O-] ZINC000028093410 172385204 /nfs/dbraw/zinc/38/52/04/172385204.db2.gz FEZCVPDQFHFYEK-VGRMVHKJSA-N -1 0 211.217 -0.271 1 0 BBAFRM CN(C)C(=O)[C@@H]1[C@H]2C=C[C@H](O2)[C@H]1C(=O)[O-] ZINC000028093415 172387582 /nfs/dbraw/zinc/38/75/82/172387582.db2.gz FEZCVPDQFHFYEK-ULAWRXDQSA-N -1 0 211.217 -0.271 1 0 BBAFRM NC(=O)N1C[C@@H]1C1=N[C@@H](C(=O)[O-])CS1 ZINC000028095787 181252636 /nfs/dbraw/zinc/25/26/36/181252636.db2.gz DHXSTMJZWIFEQY-SQNKIGGZSA-N -1 0 215.234 -0.652 1 0 BBAFRM NC(=O)N1C[C@H]1C1=N[C@@H](C(=O)[O-])CS1 ZINC000028095792 181253437 /nfs/dbraw/zinc/25/34/37/181253437.db2.gz DHXSTMJZWIFEQY-UHLSMALMSA-N -1 0 215.234 -0.652 1 0 BBAFRM NC(=O)N1C[C@@H]1C1=N[C@H](C(=O)[O-])CS1 ZINC000028095796 181252890 /nfs/dbraw/zinc/25/28/90/181252890.db2.gz DHXSTMJZWIFEQY-BYCPZETESA-N -1 0 215.234 -0.652 1 0 BBAFRM NC(=O)N1C[C@H]1C1=N[C@H](C(=O)[O-])CS1 ZINC000028095801 181253101 /nfs/dbraw/zinc/25/31/01/181253101.db2.gz DHXSTMJZWIFEQY-IRRVCYMISA-N -1 0 215.234 -0.652 1 0 BBAFRM CC1(C)S[C@@H]2[C@H](CO)C(=O)N2[C@H]1C(=O)[O-] ZINC000028096014 187255926 /nfs/dbraw/zinc/25/59/26/187255926.db2.gz DJIMYYWAZIOWRD-JCGDXUMPSA-N -1 0 231.273 -0.258 1 0 BBAFRM CC1(C)S[C@@H]2[C@@H](CO)C(=O)N2[C@H]1C(=O)[O-] ZINC000028102870 187255937 /nfs/dbraw/zinc/25/59/37/187255937.db2.gz DJIMYYWAZIOWRD-KZLJYQGOSA-N -1 0 231.273 -0.258 1 0 BBAFRM CNC(=O)N1C[C@@H]1C1=N[C@@H](C(=O)[O-])CS1 ZINC000028105281 173285911 /nfs/dbraw/zinc/28/59/11/173285911.db2.gz LYOCFPGHDNDHDL-QIHUKQGYSA-N -1 0 229.261 -0.392 1 0 BBAFRM CNC(=O)N1C[C@H]1C1=N[C@@H](C(=O)[O-])CS1 ZINC000028105287 173285768 /nfs/dbraw/zinc/28/57/68/173285768.db2.gz LYOCFPGHDNDHDL-CRKBRUNCSA-N -1 0 229.261 -0.392 1 0 BBAFRM CNC(=O)N1C[C@@H]1C1=N[C@H](C(=O)[O-])CS1 ZINC000028105293 173285826 /nfs/dbraw/zinc/28/58/26/173285826.db2.gz LYOCFPGHDNDHDL-NRTWQHFZSA-N -1 0 229.261 -0.392 1 0 BBAFRM CNC(=O)N1C[C@H]1C1=N[C@H](C(=O)[O-])CS1 ZINC000028105299 173285937 /nfs/dbraw/zinc/28/59/37/173285937.db2.gz LYOCFPGHDNDHDL-OHYCWAGJSA-N -1 0 229.261 -0.392 1 0 BBAFRM CCOC[C@@H]1[C@H](C(=O)[O-])[NH2+]C[C@H]1C(=O)[O-] ZINC000028225457 170457140 /nfs/dbraw/zinc/45/71/40/170457140.db2.gz IHSHFWQEUUEJQP-DSYKOEDSSA-N -1 0 217.221 -0.604 1 0 BBAFRM COc1ccccc1N1CC(=O)[N-]S1(=O)=O ZINC000028469581 175335682 /nfs/dbraw/zinc/33/56/82/175335682.db2.gz OZTFMESDUYNAEZ-UHFFFAOYSA-N -1 0 242.256 -0.124 1 0 BBAFRM COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@@H]1C ZINC000028771502 174012919 /nfs/dbraw/zinc/01/29/19/174012919.db2.gz XUUNBOUAUWVPDD-WNJXEPBRSA-N -1 0 241.243 -0.214 1 0 BBAFRM COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029203515 174012491 /nfs/dbraw/zinc/01/24/91/174012491.db2.gz XUUNBOUAUWVPDD-GBNDHIKLSA-N -1 0 241.243 -0.214 1 0 BBAFRM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CO)[C@H](C)[C@H]12 ZINC000029479644 177060176 /nfs/dbraw/zinc/06/01/76/177060176.db2.gz QIZLWWOVNDOLDI-LRSZDJBLSA-N -1 0 241.243 -0.825 1 0 BBAFRM CN(C)C(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-] ZINC000034887545 172387187 /nfs/dbraw/zinc/38/71/87/172387187.db2.gz MMYJGBCPRCHZFC-KVPKETBZSA-N -1 0 213.233 -0.047 1 0 BBAFRM COC(=O)c1nc(-c2cnccn2)[nH]c(=O)c1[O-] ZINC000035874869 173915323 /nfs/dbraw/zinc/91/53/23/173915323.db2.gz SMBXFQJIADQFFG-UHFFFAOYSA-N -1 0 248.198 -0.281 1 0 BBAFRM Cn1cnc2c1ccnc2C(=O)NCC(=O)[O-] ZINC000040834537 180774099 /nfs/dbraw/zinc/77/40/99/180774099.db2.gz DMQMBVJEKHVQKP-UHFFFAOYSA-N -1 0 234.215 -0.217 1 0 BBAFRM CCNC(=O)CC[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000040933345 170053919 /nfs/dbraw/zinc/05/39/19/170053919.db2.gz ZSSSYSCTVWUGPI-RQJHMYQMSA-N -1 0 246.263 -0.595 1 0 BBAFRM CC[C@H](C)[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000050026859 574414872 /nfs/dbraw/zinc/41/48/72/574414872.db2.gz LINGSRBTYZDMNT-VMHSAVOQSA-N -1 0 246.263 -0.596 1 0 endogenous,in-vitro BBAFRM CC[C@H](C)[C@H](NC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000050027282 574414972 /nfs/dbraw/zinc/41/49/72/574414972.db2.gz LINGSRBTYZDMNT-BBVRLYRLSA-N -1 0 246.263 -0.596 1 0 endogenous,in-vitro BBAFRM CC[C@H](C)[C@@H](NC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000050027318 574414997 /nfs/dbraw/zinc/41/49/97/574414997.db2.gz LINGSRBTYZDMNT-SHYZEUOFSA-N -1 0 246.263 -0.596 1 0 endogenous,in-vitro BBAFRM [NH3+]CCCC[C@@H](NC(=O)CCC(=O)[O-])C(=O)[O-] ZINC000058638857 574415332 /nfs/dbraw/zinc/41/53/32/574415332.db2.gz XEOGRHZGJFTETQ-SSDOTTSWSA-N -1 0 246.263 -0.450 1 0 endogenous,in-vitro BBAFRM C[C@H]1C(C(=O)[O-])=NO[C@H]1C[C@H]([NH3+])C(=O)[O-] ZINC000066077171 177060155 /nfs/dbraw/zinc/06/01/55/177060155.db2.gz JJXSBQZTZGVXPH-WISUUJSJSA-N -1 0 216.193 -0.736 1 0 BBAFRM O=c1ccn(CC=CC[P@](=O)([O-])O)c(=O)[nH]1 ZINC000066100892 183004147 /nfs/dbraw/zinc/00/41/47/183004147.db2.gz GXKCIWVPHHHYHS-OWOJBTEDSA-N -1 0 246.159 -0.730 1 0 BBAFRM O=c1ccn(CC=C[P@](=O)([O-])O)c(=O)[nH]1 ZINC000066104626 183004106 /nfs/dbraw/zinc/00/41/06/183004106.db2.gz MIQBQLSEMROPNV-ORCRQEGFSA-N -1 0 232.132 -0.772 1 0 BBAFRM C[C@H]1C(C(=O)[O-])=NO[C@H]1C[C@@H]([NH3+])C(=O)[O-] ZINC000066157138 177060264 /nfs/dbraw/zinc/06/02/64/177060264.db2.gz JJXSBQZTZGVXPH-WDCZJNDASA-N -1 0 216.193 -0.736 1 0 BBAFRM CC[C@@H](C)[C@@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000069485773 574415465 /nfs/dbraw/zinc/41/54/65/574415465.db2.gz BSWHERGFUNMWGS-ATRFCDNQSA-N -1 0 246.263 -0.596 1 0 endogenous,in-man BBAFRM CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000069485868 574415508 /nfs/dbraw/zinc/41/55/08/574415508.db2.gz WKXVAXOSIPTXEC-ATRFCDNQSA-N -1 0 246.263 -0.596 1 0 endogenous,in-vitro BBAFRM C[C@@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-] ZINC000069486191 574415657 /nfs/dbraw/zinc/41/56/57/574415657.db2.gz DDESLFGEEJITOV-SCSAIBSYSA-N -1 0 218.209 -0.400 1 0 endogenous,in-vitro BBAFRM C[C@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-] ZINC000069486199 574415687 /nfs/dbraw/zinc/41/56/87/574415687.db2.gz DDESLFGEEJITOV-BYPYZUCNSA-N -1 0 218.209 -0.400 1 0 endogenous,in-vitro BBAFRM NC(=O)C[C@@H](N)C(=O)N1CCCC1C(=O)[O-] ZINC000069486453 574415735 /nfs/dbraw/zinc/41/57/35/574415735.db2.gz KYBRDHXZEUUTSQ-RXMQYKEDSA-N -1 0 229.236 -0.903 1 0 endogenous,in-vitro BBAFRM NC(=O)C[C@H](N)C(=O)N1CCCC1C(=O)[O-] ZINC000069486455 574415739 /nfs/dbraw/zinc/41/57/39/574415739.db2.gz KYBRDHXZEUUTSQ-YFKPBYRVSA-N -1 0 229.236 -0.903 1 0 endogenous,in-vitro BBAFRM CC(NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000069486487 574415729 /nfs/dbraw/zinc/41/57/29/574415729.db2.gz VMVUEQJGFDFLEM-SCSAIBSYSA-N -1 0 204.182 -0.790 1 0 endogenous,in-vitro BBAFRM CC(NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000069486488 574415701 /nfs/dbraw/zinc/41/57/01/574415701.db2.gz VMVUEQJGFDFLEM-BYPYZUCNSA-N -1 0 204.182 -0.790 1 0 endogenous,in-vitro BBAFRM [NH3+][C@H](CC(=O)[O-])C(=O)N1CCCC1C(=O)[O-] ZINC000069486558 574415761 /nfs/dbraw/zinc/41/57/61/574415761.db2.gz LRCAXSOQHBFIDL-RXMQYKEDSA-N -1 0 230.220 -0.304 1 0 endogenous,in-vitro BBAFRM [NH3+][C@@H](CC(=O)[O-])C(=O)N1CCCC1C(=O)[O-] ZINC000069486561 574415755 /nfs/dbraw/zinc/41/57/55/574415755.db2.gz LRCAXSOQHBFIDL-YFKPBYRVSA-N -1 0 230.220 -0.304 1 0 endogenous,in-vitro BBAFRM CC(C)C(NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000069486581 574415803 /nfs/dbraw/zinc/41/58/03/574415803.db2.gz OHHQGEMKCOQTTN-RXMQYKEDSA-N -1 0 232.236 -0.154 1 0 endogenous,in-vitro BBAFRM CC(C)C(NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000069486583 574415785 /nfs/dbraw/zinc/41/57/85/574415785.db2.gz OHHQGEMKCOQTTN-YFKPBYRVSA-N -1 0 232.236 -0.154 1 0 endogenous,in-vitro BBAFRM CC(NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000069486795 574415855 /nfs/dbraw/zinc/41/58/55/574415855.db2.gz FWHTVYZUMFSLQJ-RXMQYKEDSA-N -1 0 218.209 -0.400 1 0 endogenous,in-vitro BBAFRM CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000069486797 574415851 /nfs/dbraw/zinc/41/58/51/574415851.db2.gz FWHTVYZUMFSLQJ-YFKPBYRVSA-N -1 0 218.209 -0.400 1 0 endogenous,in-vitro BBAFRM [NH3+][C@H](CCC(=O)[O-])C(=O)NCC(=O)[O-] ZINC000069486828 574415887 /nfs/dbraw/zinc/41/58/87/574415887.db2.gz JXUCOCYHXZMLKD-SCSAIBSYSA-N -1 0 204.182 -0.790 1 0 endogenous,in-vitro BBAFRM [NH3+][C@@H](CCC(=O)[O-])C(=O)NCC(=O)[O-] ZINC000069486831 574415879 /nfs/dbraw/zinc/41/58/79/574415879.db2.gz JXUCOCYHXZMLKD-BYPYZUCNSA-N -1 0 204.182 -0.790 1 0 endogenous,in-vitro BBAFRM [NH3+]CC(=O)NC(CCC(=O)[O-])C(=O)[O-] ZINC000069486917 574415932 /nfs/dbraw/zinc/41/59/32/574415932.db2.gz YEHIPRYZPYWGOJ-UHFFFAOYSA-N -1 0 204.182 -0.789 1 0 endogenous,in-vitro BBAFRM O=C([O-])CC(NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000069487756 574416196 /nfs/dbraw/zinc/41/61/96/574416196.db2.gz UWPFUPCOZCQBKT-RXMQYKEDSA-N -1 0 230.220 -0.386 1 0 endogenous,in-vitro BBAFRM O=C([O-])CC(NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000069487762 574416192 /nfs/dbraw/zinc/41/61/92/574416192.db2.gz UWPFUPCOZCQBKT-YFKPBYRVSA-N -1 0 230.220 -0.386 1 0 endogenous,in-vitro BBAFRM O=c1ccc(C[P@](=O)([O-])O)cn1[O-] ZINC000072108177 183000105 /nfs/dbraw/zinc/00/01/05/183000105.db2.gz CZCVFYATDIEMPL-UHFFFAOYSA-N -1 0 205.106 -0.237 1 0 BBAFRM O=C(NCC[NH+]1CCCC1)P(=O)([O-])[O-] ZINC000072110002 182184574 /nfs/dbraw/zinc/18/45/74/182184574.db2.gz LDJFNCBTVZZEIL-UHFFFAOYSA-N -1 0 222.181 -0.031 1 0 BBAFRM CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC1=O ZINC000073310345 188132248 /nfs/dbraw/zinc/13/22/48/188132248.db2.gz NHOXLNLQCPBCFP-BQBZGAKWSA-N -1 0 228.248 -0.510 1 0 BBAFRM C[C@H](Oc1ncc(C(N)=O)c(N)n1)C(=O)[O-] ZINC000084757902 177025161 /nfs/dbraw/zinc/02/51/61/177025161.db2.gz YMNIXWYHDLHGDH-VKHMYHEASA-N -1 0 226.192 -0.990 1 0 BBAFRM C[C@@H](Oc1ncc(C(N)=O)c(N)n1)C(=O)[O-] ZINC000084757904 176006696 /nfs/dbraw/zinc/00/66/96/176006696.db2.gz YMNIXWYHDLHGDH-GSVOUGTGSA-N -1 0 226.192 -0.990 1 0 BBAFRM CN(C)C(=O)CC[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000095598106 172361494 /nfs/dbraw/zinc/36/14/94/172361494.db2.gz FIIQKOKSTDBCFV-RQJHMYQMSA-N -1 0 246.263 -0.642 1 0 BBAFRM Cn1cnc2c1ncnc2[N-]c1nn[nH]n1 ZINC000098084593 180774078 /nfs/dbraw/zinc/77/40/78/180774078.db2.gz MPPSPHNXWJRVTO-UHFFFAOYSA-N -1 0 217.196 -0.380 1 0 BBAFRM C[C@@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-] ZINC000100385762 574417249 /nfs/dbraw/zinc/41/72/49/574417249.db2.gz PYXSGJKLUYXPRU-GSVOUGTGSA-N -1 0 204.182 -0.790 1 0 endogenous,in-vitro BBAFRM C[C@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-] ZINC000100385766 574417269 /nfs/dbraw/zinc/41/72/69/574417269.db2.gz PYXSGJKLUYXPRU-VKHMYHEASA-N -1 0 204.182 -0.790 1 0 endogenous,in-vitro BBAFRM CC[C@@H](C)C(NC(=O)[C@H](N)CC(N)=O)C(=O)[O-] ZINC000100386058 574417419 /nfs/dbraw/zinc/41/74/19/574417419.db2.gz FJXMWERSKSPKLU-PHDIDXHHSA-N -1 0 245.279 -0.364 1 0 endogenous,in-vitro BBAFRM CC[C@H](C)C(NC(=O)[C@H](N)CC(N)=O)C(=O)[O-] ZINC000100386063 574417415 /nfs/dbraw/zinc/41/74/15/574417415.db2.gz FJXMWERSKSPKLU-NTSWFWBYSA-N -1 0 245.279 -0.364 1 0 endogenous,in-vitro BBAFRM CC[C@@H](C)C(NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-] ZINC000100386066 574417451 /nfs/dbraw/zinc/41/74/51/574417451.db2.gz FJXMWERSKSPKLU-RITPCOANSA-N -1 0 245.279 -0.364 1 0 endogenous,in-vitro BBAFRM CC[C@H](C)C(NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-] ZINC000100386068 571804521 /nfs/dbraw/zinc/80/45/21/571804521.db2.gz FJXMWERSKSPKLU-WDSKDSINSA-N -1 0 245.279 -0.364 1 0 endogenous,in-vitro BBAFRM CC(C)CC(NC(=O)[C@H](N)CC(N)=O)C(=O)[O-] ZINC000100386072 574417430 /nfs/dbraw/zinc/41/74/30/574417430.db2.gz QOVWDIIAPQZHBJ-ZCFIWIBFSA-N -1 0 245.279 -0.364 1 0 endogenous,in-vitro BBAFRM CC(C)CC(NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-] ZINC000100386074 574417409 /nfs/dbraw/zinc/41/74/09/574417409.db2.gz QOVWDIIAPQZHBJ-LURJTMIESA-N -1 0 245.279 -0.364 1 0 endogenous,in-vitro BBAFRM CC(C)C(NC(=O)[C@H](N)CC(N)=O)C(=O)[O-] ZINC000100386134 574417461 /nfs/dbraw/zinc/41/74/61/574417461.db2.gz PROXYFBAAMFGDY-RXMQYKEDSA-N -1 0 231.252 -0.754 1 0 endogenous,in-vitro BBAFRM CC(C)C(NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-] ZINC000100386137 574417475 /nfs/dbraw/zinc/41/74/75/574417475.db2.gz PROXYFBAAMFGDY-YFKPBYRVSA-N -1 0 231.252 -0.754 1 0 endogenous,in-vitro BBAFRM CC(C)[C@@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-] ZINC000100388781 574418381 /nfs/dbraw/zinc/41/83/81/574418381.db2.gz GMZUISPTOKPJOM-SSDOTTSWSA-N -1 0 232.236 -0.154 1 0 endogenous,in-vitro BBAFRM CC(C)[C@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-] ZINC000100388783 571811075 /nfs/dbraw/zinc/81/10/75/571811075.db2.gz GMZUISPTOKPJOM-ZETCQYMHSA-N -1 0 232.236 -0.154 1 0 endogenous,in-vitro BBAFRM CCOC(=O)C(C(N)=O)=C([O-])c1cnccn1 ZINC000102951657 170181707 /nfs/dbraw/zinc/18/17/07/170181707.db2.gz KKPNWSYYZPKLIQ-BQYQJAHWSA-N -1 0 237.215 -0.206 1 0 BBAFRM CN(C)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)[O-] ZINC000169301175 172387211 /nfs/dbraw/zinc/38/72/11/172387211.db2.gz MMYJGBCPRCHZFC-ULAWRXDQSA-N -1 0 213.233 -0.047 1 0 BBAFRM CC(C)C[C@H]1CC(=O)N([C@@H](CO)C(=O)[O-])C1=O ZINC000169325423 187303406 /nfs/dbraw/zinc/30/34/06/187303406.db2.gz BVEYKSGPSFUVKT-YUMQZZPRSA-N -1 0 243.259 -0.147 1 0 BBAFRM O=C([O-])CNC(=O)Nc1ncnc2n[nH]cc21 ZINC000169338977 182464728 /nfs/dbraw/zinc/46/47/28/182464728.db2.gz FJNSYRZDNPMHIK-UHFFFAOYSA-N -1 0 236.191 -0.441 1 0 BBAFRM CN(C)C(=O)[C@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)[O-] ZINC000194890828 172384870 /nfs/dbraw/zinc/38/48/70/172384870.db2.gz 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