smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(O)cc1C(=O)C[C@H](N)C(=O)[O-] ZINC000000895849 368596964 /nfs/dbraw/zinc/59/69/64/368596964.db2.gz OTDQYOVYQQZAJL-QMMMGPOBSA-N -1 3 224.216 -0.041 10 0 endogenous,in-man BBAEHM Nc1ccc(O)cc1C(=O)C[C@@H](N)C(=O)[O-] ZINC000000895850 571679302 /nfs/dbraw/zinc/67/93/02/571679302.db2.gz OTDQYOVYQQZAJL-MRVPVSSYSA-N -1 3 224.216 -0.041 10 0 endogenous,in-man BBAEHM Cc1ncc(CO)c(C[NH2+]CC(=O)[O-])c1[O-] ZINC000001484067 180160548 /nfs/dbraw/zinc/16/05/48/180160548.db2.gz YUEGQVWFLNSRSB-UHFFFAOYSA-N -1 3 226.232 -0.238 10 0 BBAEHM O=C([O-])[C@H]1C[C@@H](Cc2nnn[n-]2)CC[NH2+]1 ZINC000001492420 560180731 /nfs/dbraw/zinc/18/07/31/560180731.db2.gz FAAVTENFCLADRE-NTSWFWBYSA-N -1 3 211.225 -0.805 10 0 in-vitro BBAEHM O=C([O-])[C@H]1C[C@@H](Cc2nn[n-]n2)CC[NH2+]1 ZINC000001492420 560180729 /nfs/dbraw/zinc/18/07/29/560180729.db2.gz FAAVTENFCLADRE-NTSWFWBYSA-N -1 3 211.225 -0.805 10 0 in-vitro BBAEHM Nn1cc(Br)c(=O)[n-]c1=O ZINC000001493021 398195150 /nfs/dbraw/zinc/19/51/50/398195150.db2.gz IUPKMXPUMPJRDV-UHFFFAOYSA-N -1 3 205.999 -0.987 10 0 BBAEHM CCOC(=O)Nc1c(N)n(C)c(=O)[n-]c1=O ZINC000001696282 170242986 /nfs/dbraw/zinc/24/29/86/170242986.db2.gz IJSKPKANDQNEHA-UHFFFAOYSA-N -1 3 228.208 -0.776 10 0 BBAEHM CC(C)C[C@H](N)C(=O)NCCS(=O)(=O)[O-] ZINC000002014751 187301829 /nfs/dbraw/zinc/30/18/29/187301829.db2.gz QTEJXTPROUJTKA-ZETCQYMHSA-N -1 3 238.309 -0.636 10 0 BBAEHM CNCC(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000002390950 173331262 /nfs/dbraw/zinc/33/12/62/173331262.db2.gz DJRGJIBTSXXQBR-ZETCQYMHSA-N -1 3 202.254 -0.179 10 0 BBAEHM CC[C@H](C)[C@H](N)C(=O)NCCC(=O)[O-] ZINC000002510019 171394034 /nfs/dbraw/zinc/39/40/34/171394034.db2.gz VGRFPMLHIIFXHJ-XPUUQOCRSA-N -1 3 202.254 -0.049 10 0 BBAEHM CC[C@H](C)[C@H](N)C(=O)N[C@H](C)C(=O)[O-] ZINC000002564538 574411910 /nfs/dbraw/zinc/41/19/10/574411910.db2.gz RCFDOSNHHZGBOY-XVMARJQXSA-N -1 3 202.254 -0.051 10 0 endogenous,in-vitro BBAEHM N[C@@H](CN1C(=O)c2ccccc2C1=O)C(=O)[O-] ZINC000002566314 371594419 /nfs/dbraw/zinc/59/44/19/371594419.db2.gz GRWSIPLDLOAQDV-QMMMGPOBSA-N -1 3 234.211 -0.306 10 0 BBAEHM N[C@@H](C[C@@H](C(=O)[O-])[NH+]1CCCCC1)C(=O)[O-] ZINC000003623722 188336434 /nfs/dbraw/zinc/33/64/34/188336434.db2.gz YIKWBGMEIPZPAQ-YUMQZZPRSA-N -1 3 230.264 -0.273 10 0 BBAEHM O=c1[n-]c(=O)n(COCCO)cc1Cl ZINC000003646941 342735701 /nfs/dbraw/zinc/73/57/01/342735701.db2.gz IRBWPPLZXNTYMN-UHFFFAOYSA-N -1 3 220.612 -0.844 10 0 BBAEHM COc1cc([C@@H](O)[C@H](N)C(=O)[O-])ccc1O ZINC000003650574 175015221 /nfs/dbraw/zinc/01/52/21/175015221.db2.gz WSTUOPKRORLDCX-DTWKUNHWSA-N -1 3 227.216 -0.154 10 0 BBAEHM CCOC(=O)c1cc(C(N)=S)c([O-])[nH]c1=O ZINC000004626237 170291688 /nfs/dbraw/zinc/29/16/88/170291688.db2.gz DAQQLOWYXPDJLE-UHFFFAOYSA-N -1 3 242.256 -0.109 10 0 BBAEHM Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N(C)C ZINC000004863087 177503618 /nfs/dbraw/zinc/50/36/18/177503618.db2.gz ZAWXVFNXNCTTNU-SNAWJCMRSA-N -1 3 223.232 -0.527 10 0 BBAEHM C[C@H](N[C@@H](CCC[NH3+])C(=O)[O-])C(=O)[O-] ZINC000005260695 560110971 /nfs/dbraw/zinc/11/09/71/560110971.db2.gz ZQKXJZFWRBQTIO-WDSKDSINSA-N -1 3 204.226 -0.759 10 0 biogenic,in-vitro BBAEHM C[C@H]([C@H]([NH3+])C(=O)[O-])[C@H](O)c1ccc([O-])cn1 ZINC000005390300 560201538 /nfs/dbraw/zinc/20/15/38/560201538.db2.gz LLWAOLQUJLWNSA-YRZRMSQOSA-N -1 3 226.232 -0.131 10 0 in-vitro BBAEHM C[C@@H]([C@H]([NH3+])C(=O)[O-])[C@H](O)c1ccc([O-])cn1 ZINC000005390301 560201566 /nfs/dbraw/zinc/20/15/66/560201566.db2.gz LLWAOLQUJLWNSA-HQLVHBAOSA-N -1 3 226.232 -0.131 10 0 in-vitro BBAEHM C[C@@H]([C@@H](O)c1ccc([O-])cn1)[C@H]([NH3+])C(=O)[O-] ZINC000005390302 560201645 /nfs/dbraw/zinc/20/16/45/560201645.db2.gz LLWAOLQUJLWNSA-HFHMMWAZSA-N -1 3 226.232 -0.131 10 0 in-vitro BBAEHM C[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O ZINC000005395933 388592744 /nfs/dbraw/zinc/59/27/44/388592744.db2.gz GJPQKIQISJHKEA-PRMYIZFSSA-N -1 3 230.195 -0.656 10 0 BBAEHM Nc1cc(S(=O)(=O)CCO)ccc1[O-] ZINC000005420553 342763598 /nfs/dbraw/zinc/76/35/98/342763598.db2.gz SNUWQQFUPOZCIQ-UHFFFAOYSA-N -1 3 217.246 -0.260 10 0 BBAEHM CN1c2ncccc2N[C@@]2(NC(=O)[N-]C2=O)C1=O ZINC000005549795 342765947 /nfs/dbraw/zinc/76/59/47/342765947.db2.gz BQGHRYCSIFMHDE-JTQLQIEISA-N -1 3 247.214 -0.994 10 0 BBAEHM CCOC(=O)OCn1cc(F)c(=O)[n-]c1=O ZINC000005856374 170244666 /nfs/dbraw/zinc/24/46/66/170244666.db2.gz IUNSALZTBBAMKG-UHFFFAOYSA-N -1 3 232.167 -0.194 10 0 BBAEHM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN)S[C@H]12 ZINC000006036953 560204774 /nfs/dbraw/zinc/20/47/74/560204774.db2.gz RXCNILVLOHRALM-UWBRJAPDSA-N -1 3 244.272 -0.847 10 0 in-vitro BBAEHM O=c1[n-]c(=O)n([C@@H]2CS[C@H](CO)O2)cc1F ZINC000006090977 342773604 /nfs/dbraw/zinc/77/36/04/342773604.db2.gz KOGYOPLNKQJQFM-NTSWFWBYSA-N -1 3 248.235 -0.744 10 0 in-vitro BBAEHM O=c1[n-]c(=O)n([C@H]2CS[C@H](CO)O2)cc1F ZINC000006524014 349295351 /nfs/dbraw/zinc/29/53/51/349295351.db2.gz KOGYOPLNKQJQFM-PHDIDXHHSA-N -1 3 248.235 -0.744 10 0 BBAEHM O=c1[n-]c(=O)n([C@H]2CS[C@@H](CO)O2)cc1F ZINC000006524022 349295172 /nfs/dbraw/zinc/29/51/72/349295172.db2.gz KOGYOPLNKQJQFM-RITPCOANSA-N -1 3 248.235 -0.744 10 0 BBAEHM C[C@@H](N[C@H](CCCC[NH3+])C(=O)[O-])C(=O)[O-] ZINC000006931855 560108952 /nfs/dbraw/zinc/10/89/52/560108952.db2.gz ZZYYVZYAZCMNPG-RNFRBKRXSA-N -1 3 218.253 -0.369 10 0 endogenous,in-man BBAEHM O=c1[nH]c2[n-]c(-c3ccccn3)nc2c(=O)[nH]1 ZINC000010041673 374272490 /nfs/dbraw/zinc/27/24/90/374272490.db2.gz SIIKYVXUORYYGB-ZCFIWIBFSA-N -1 3 229.199 -0.552 10 0 BBAEHM O=c1[nH]c2nc(-c3ccccn3)[n-]c2c(=O)[nH]1 ZINC000010041673 374272482 /nfs/dbraw/zinc/27/24/82/374272482.db2.gz SIIKYVXUORYYGB-ZCFIWIBFSA-N -1 3 229.199 -0.552 10 0 BBAEHM O=c1[nH]c2[n-]c(-c3ccccn3)nc2c(=O)[nH]1 ZINC000010041674 374271480 /nfs/dbraw/zinc/27/14/80/374271480.db2.gz SIIKYVXUORYYGB-LURJTMIESA-N -1 3 229.199 -0.552 10 0 BBAEHM O=c1[nH]c2nc(-c3ccccn3)[n-]c2c(=O)[nH]1 ZINC000010041674 374271473 /nfs/dbraw/zinc/27/14/73/374271473.db2.gz SIIKYVXUORYYGB-LURJTMIESA-N -1 3 229.199 -0.552 10 0 BBAEHM N[C@H](Cn1nnc2ccccc21)C(=O)[O-] ZINC000012506845 342853268 /nfs/dbraw/zinc/85/32/68/342853268.db2.gz KUSYHKJDHRKVGS-ZCFIWIBFSA-N -1 3 206.205 -0.157 10 0 BBAEHM C[C@H]([C@@H](O)c1ccc([O-])cn1)[C@H]([NH3+])C(=O)[O-] ZINC000013208027 560213766 /nfs/dbraw/zinc/21/37/66/560213766.db2.gz LLWAOLQUJLWNSA-WLGLDCGKSA-N -1 3 226.232 -0.131 10 0 in-vitro BBAEHM CN1c2ncccc2N[C@]2(NC(=O)[N-]C2=O)C1=O ZINC000013220475 343073344 /nfs/dbraw/zinc/07/33/44/343073344.db2.gz BQGHRYCSIFMHDE-SNVBAGLBSA-N -1 3 247.214 -0.994 10 0 BBAEHM C[C@H](N)C(=O)N1CCCC[C@H]1C(=O)[O-] ZINC000013531481 362588591 /nfs/dbraw/zinc/58/85/91/362588591.db2.gz AAIZXOGYZSKRPV-BQBZGAKWSA-N -1 3 200.238 -0.201 10 0 BBAEHM COc1cc([C@H](O)[C@H](N)C(=O)[O-])ccc1O ZINC000013533600 175017091 /nfs/dbraw/zinc/01/70/91/175017091.db2.gz WSTUOPKRORLDCX-IUCAKERBSA-N -1 3 227.216 -0.154 10 0 BBAEHM CC[C@@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)[O-] ZINC000013541524 571703723 /nfs/dbraw/zinc/70/37/23/571703723.db2.gz RCFDOSNHHZGBOY-VQVTYTSYSA-N -1 3 202.254 -0.051 10 0 endogenous,in-man BBAEHM CN(C)C(=O)CNc1n[n-]c(=S)[nH]c1=O ZINC000013638773 172372398 /nfs/dbraw/zinc/37/23/98/172372398.db2.gz QUCHSTMYGMXXCZ-UHFFFAOYSA-N -1 3 229.265 -0.672 10 0 BBAEHM Nc1nc(N)c(CCCCCO)c(=O)[n-]1 ZINC000013858984 387597075 /nfs/dbraw/zinc/59/70/75/387597075.db2.gz SMKQSOUZZSQMRF-UHFFFAOYSA-N -1 3 212.253 -0.361 10 0 BBAEHM Nc1nc(-c2c[nH]c(=O)[n-]c2=O)cs1 ZINC000017042008 342919832 /nfs/dbraw/zinc/91/98/32/342919832.db2.gz MLTJOKBLCBPJGR-UHFFFAOYSA-N -1 3 210.218 -0.231 10 0 BBAEHM NC(=O)C[N-]S(=O)(=O)c1ccc(Cl)nc1 ZINC000019280257 181234894 /nfs/dbraw/zinc/23/48/94/181234894.db2.gz XHTNEGMTABHNGL-UHFFFAOYSA-N -1 3 249.679 -0.501 10 0 BBAEHM CCNC(=O)CSC[C@@H](N)C(=O)[O-] ZINC000019430491 170068303 /nfs/dbraw/zinc/06/83/03/170068303.db2.gz NRSDDSXDEIFRJR-RXMQYKEDSA-N -1 3 206.267 -0.732 10 0 BBAEHM CCNC(=O)CSC[C@H](N)C(=O)[O-] ZINC000019430493 170068461 /nfs/dbraw/zinc/06/84/61/170068461.db2.gz NRSDDSXDEIFRJR-YFKPBYRVSA-N -1 3 206.267 -0.732 10 0 BBAEHM CCCNC(=O)CSC[C@@H](N)C(=O)[O-] ZINC000019437596 169231268 /nfs/dbraw/zinc/23/12/68/169231268.db2.gz RCBDHRXBFAZHFG-ZCFIWIBFSA-N -1 3 220.294 -0.342 10 0 BBAEHM CCCNC(=O)CSC[C@H](N)C(=O)[O-] ZINC000019437598 169231809 /nfs/dbraw/zinc/23/18/09/169231809.db2.gz RCBDHRXBFAZHFG-LURJTMIESA-N -1 3 220.294 -0.342 10 0 BBAEHM CC(C)NC(=O)CSC[C@@H](N)C(=O)[O-] ZINC000019508728 167062368 /nfs/dbraw/zinc/06/23/68/167062368.db2.gz BXOPPKQQBQABLZ-ZCFIWIBFSA-N -1 3 220.294 -0.344 10 0 BBAEHM CC(C)NC(=O)CSC[C@H](N)C(=O)[O-] ZINC000019508730 167063398 /nfs/dbraw/zinc/06/33/98/167063398.db2.gz BXOPPKQQBQABLZ-LURJTMIESA-N -1 3 220.294 -0.344 10 0 BBAEHM CN(C)C(=O)CSC[C@@H](N)C(=O)[O-] ZINC000019517404 172373984 /nfs/dbraw/zinc/37/39/84/172373984.db2.gz SYGUPFDGLJOONC-RXMQYKEDSA-N -1 3 206.267 -0.780 10 0 BBAEHM CN(C)C(=O)CSC[C@H](N)C(=O)[O-] ZINC000019517406 172373911 /nfs/dbraw/zinc/37/39/11/172373911.db2.gz SYGUPFDGLJOONC-YFKPBYRVSA-N -1 3 206.267 -0.780 10 0 BBAEHM C[C@](N)(C(=O)[O-])c1cccc(-n2cnnn2)c1 ZINC000019518739 177444053 /nfs/dbraw/zinc/44/40/53/177444053.db2.gz DQGRUXSQTVPYGB-SNVBAGLBSA-N -1 3 233.231 -0.079 10 0 BBAEHM N[C@H](CS[C@@H]1CCCCNC1=O)C(=O)[O-] ZINC000019815160 181624116 /nfs/dbraw/zinc/62/41/16/181624116.db2.gz STRRQLWYKVXHBD-RNFRBKRXSA-N -1 3 232.305 -0.200 10 0 BBAEHM N[C@@H](CS[C@H]1CCCCNC1=O)C(=O)[O-] ZINC000019815162 187314409 /nfs/dbraw/zinc/31/44/09/187314409.db2.gz STRRQLWYKVXHBD-BQBZGAKWSA-N -1 3 232.305 -0.200 10 0 BBAEHM N[C@H](CS[C@H]1CCCCNC1=O)C(=O)[O-] ZINC000019815165 181623927 /nfs/dbraw/zinc/62/39/27/181623927.db2.gz STRRQLWYKVXHBD-RQJHMYQMSA-N -1 3 232.305 -0.200 10 0 BBAEHM CC(C)(CN1CCN(CCO)CC1)C(=O)[O-] ZINC000019850724 187252464 /nfs/dbraw/zinc/25/24/64/187252464.db2.gz AIIMXPHVSRFPPG-UHFFFAOYSA-N -1 3 230.308 -0.293 10 0 BBAEHM NCC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000019966654 181355705 /nfs/dbraw/zinc/35/57/05/181355705.db2.gz NOYAIZHYYIPRAC-UHFFFAOYSA-N -1 3 219.200 -0.533 10 0 BBAEHM CN1CCCN(C(=O)/C=C/C(=O)[O-])CC1 ZINC000020217560 173009235 /nfs/dbraw/zinc/00/92/35/173009235.db2.gz NKQGHYWVXJJQHT-ONEGZZNKSA-N -1 3 212.249 -0.209 10 0 BBAEHM Cc1ccc(-n2c(N)c(N)c(=O)[n-]c2=O)cc1 ZINC000020354462 178346073 /nfs/dbraw/zinc/34/60/73/178346073.db2.gz BWHOQYQBMJJSHS-UHFFFAOYSA-N -1 3 232.243 -0.001 10 0 BBAEHM COc1ccccc1-n1c(N)c(N)c(=O)[n-]c1=O ZINC000020354474 175312790 /nfs/dbraw/zinc/31/27/90/175312790.db2.gz RGUMBHKQRAXQNH-UHFFFAOYSA-N -1 3 248.242 -0.301 10 0 BBAEHM CC(C(=O)N1CCCC1)S(=O)(=O)CC(=O)[O-] ZINC000020421050 175603914 /nfs/dbraw/zinc/60/39/14/175603914.db2.gz ZKMFWPHEDSSKBN-ZETCQYMHSA-N -1 3 249.288 -0.503 10 0 BBAEHM CNC(=O)C(C)S(=O)(=O)[C@@H](C)C(=O)[O-] ZINC000020421241 173296079 /nfs/dbraw/zinc/29/60/79/173296079.db2.gz LOFUUFHMUKIEKU-UHNVWZDZSA-N -1 3 223.250 -0.991 10 0 BBAEHM CNC(=O)C(C)S(=O)(=O)[C@@H](C)C(=O)[O-] ZINC000020421243 173304306 /nfs/dbraw/zinc/30/43/06/173304306.db2.gz LOFUUFHMUKIEKU-WHFBIAKZSA-N -1 3 223.250 -0.991 10 0 BBAEHM CNC(=O)C(C)S(=O)(=O)[C@H](C)C(=O)[O-] ZINC000020421244 173296018 /nfs/dbraw/zinc/29/60/18/173296018.db2.gz LOFUUFHMUKIEKU-RFZPGFLSSA-N -1 3 223.250 -0.991 10 0 BBAEHM CNC(=O)C(C)S(=O)(=O)[C@H](C)C(=O)[O-] ZINC000020421245 173304476 /nfs/dbraw/zinc/30/44/76/173304476.db2.gz LOFUUFHMUKIEKU-CRCLSJGQSA-N -1 3 223.250 -0.991 10 0 BBAEHM NCCC[NH2+]CCSP(=O)([O-])[O-] ZINC000021992285 181381725 /nfs/dbraw/zinc/38/17/25/181381725.db2.gz JKOQGQFVAUAYPM-UHFFFAOYSA-N -1 3 214.227 -0.249 10 0 in-man BBAEHM O=c1ccn(COCCO)c(=S)[n-]1 ZINC000021994395 183003996 /nfs/dbraw/zinc/00/39/96/183003996.db2.gz UFMUURWJUYDJSG-UHFFFAOYSA-N -1 3 202.235 -0.128 10 0 BBAEHM CCOC(Cc1c(N)[nH]c(=O)[n-]c1=O)OCC ZINC000022057641 170316019 /nfs/dbraw/zinc/31/60/19/170316019.db2.gz YRCQGZFVHRTXOH-UHFFFAOYSA-N -1 3 243.263 -0.413 10 0 in-vitro BBAEHM [NH3+]CCCCCCN(CC(=O)[O-])CC(=O)[O-] ZINC000022060195 181375381 /nfs/dbraw/zinc/37/53/81/181375381.db2.gz JRNZDINJIDNOLX-UHFFFAOYSA-N -1 3 232.280 -0.023 10 0 in-vitro BBAEHM Cc1cc(=O)[n-]c(N2CCC(C(N)=O)CC2)n1 ZINC000022454181 132286060 /nfs/dbraw/zinc/28/60/60/132286060.db2.gz FJDZMMWKVAHXNS-UHFFFAOYSA-N -1 3 236.275 -0.220 10 0 BBAEHM CSc1nc2n[nH]c(C(N)=O)c2c(=O)[n-]1 ZINC000025974072 343098071 /nfs/dbraw/zinc/09/80/71/343098071.db2.gz NUTNRLGSJFPLQU-UHFFFAOYSA-N -1 3 225.233 -0.533 10 0 BBAEHM C/C(=C\[C@H](N)C(=O)[O-])C[C@@H]([NH3+])C(=O)[O-] ZINC000025978639 188009360 /nfs/dbraw/zinc/00/93/60/188009360.db2.gz GTCAXECMLDTNRH-BRKXTHIXSA-N -1 3 202.210 -0.853 10 0 BBAEHM C/C(=C/[C@@H](N)C(=O)[O-])C[C@H]([NH3+])C(=O)[O-] ZINC000025983021 188357069 /nfs/dbraw/zinc/35/70/69/188357069.db2.gz GTCAXECMLDTNRH-QVHBOLDOSA-N -1 3 202.210 -0.853 10 0 BBAEHM C/C(=C/[C@H](N)C(=O)[O-])C[C@H]([NH3+])C(=O)[O-] ZINC000025983039 188009532 /nfs/dbraw/zinc/00/95/32/188009532.db2.gz GTCAXECMLDTNRH-GMBFDDAFSA-N -1 3 202.210 -0.853 10 0 BBAEHM CC(C)[C@H](NC(=O)[C@@H](C)[NH3+])P(=O)([O-])[O-] ZINC000026278183 187319888 /nfs/dbraw/zinc/31/98/88/187319888.db2.gz VURPCHDBFCPYHA-IYSWYEEDSA-N -1 3 224.197 -0.390 10 0 BBAEHM CC(C)[C@H](NC(=O)[C@H](C)[NH3+])P(=O)([O-])[O-] ZINC000026278194 188009830 /nfs/dbraw/zinc/00/98/30/188009830.db2.gz VURPCHDBFCPYHA-CAHLUQPWSA-N -1 3 224.197 -0.390 10 0 BBAEHM CC(C)C[C@@H](NC(=O)[C@H](C)[NH3+])P(=O)([O-])[O-] ZINC000026285394 187319875 /nfs/dbraw/zinc/31/98/75/187319875.db2.gz NLSLELYAVUCIKJ-BQBZGAKWSA-N -1 3 238.224 0.000 10 0 BBAEHM C[C@@H]1CN(c2nc(N)cc(=O)[n-]2)C[C@@H](C)O1 ZINC000026443845 132292576 /nfs/dbraw/zinc/29/25/76/132292576.db2.gz PLTSFCXBAOYMGH-RNFRBKRXSA-N -1 3 224.264 -0.034 10 0 BBAEHM C[C@@H]1CN(c2nc(N)cc(=O)[n-]2)C[C@H](C)O1 ZINC000026443848 132292526 /nfs/dbraw/zinc/29/25/26/132292526.db2.gz PLTSFCXBAOYMGH-KNVOCYPGSA-N -1 3 224.264 -0.034 10 0 BBAEHM C[C@H]1CN(c2nc(N)cc(=O)[n-]2)C[C@H](C)O1 ZINC000026443853 132292675 /nfs/dbraw/zinc/29/26/75/132292675.db2.gz PLTSFCXBAOYMGH-BQBZGAKWSA-N -1 3 224.264 -0.034 10 0 BBAEHM NCc1cnc(N2CCOCC2)[n-]c1=O ZINC000026471423 132292717 /nfs/dbraw/zinc/29/27/17/132292717.db2.gz PJFPTRUWHHBKPL-UHFFFAOYSA-N -1 3 210.237 -0.935 10 0 BBAEHM O=c1[n-]c(=O)n([C@@H]2CSCCO2)cc1F ZINC000027625402 182969312 /nfs/dbraw/zinc/96/93/12/182969312.db2.gz BMDINPBDNPEBIO-LURJTMIESA-N -1 3 232.236 -0.062 10 0 BBAEHM C[C@H](N)C(=O)N1CCCC[C@@H]1C(=O)[O-] ZINC000027648253 369652076 /nfs/dbraw/zinc/65/20/76/369652076.db2.gz AAIZXOGYZSKRPV-NKWVEPMBSA-N -1 3 200.238 -0.201 10 0 BBAEHM C[C@@H](N)C(=O)N1CCCC[C@H]1C(=O)[O-] ZINC000027648257 369652504 /nfs/dbraw/zinc/65/25/04/369652504.db2.gz AAIZXOGYZSKRPV-RQJHMYQMSA-N -1 3 200.238 -0.201 10 0 BBAEHM O=c1[n-]c(=O)n([C@@H]2CS[C@@H](CO)O2)cc1F ZINC000027753634 370506783 /nfs/dbraw/zinc/50/67/83/370506783.db2.gz KOGYOPLNKQJQFM-WDSKDSINSA-N -1 3 248.235 -0.744 10 0 BBAEHM Cc1[nH]c(=O)[n-]c(=O)c1N1CCN(C)CC1 ZINC000028047291 132294465 /nfs/dbraw/zinc/29/44/65/132294465.db2.gz KPCNFCUQWSHXIC-UHFFFAOYSA-N -1 3 224.264 -0.877 10 0 BBAEHM Nc1[n-]c(=O)nc2c1ccn2COCCO ZINC000029316900 181779237 /nfs/dbraw/zinc/77/92/37/181779237.db2.gz GWZHURGWFDEFAA-UHFFFAOYSA-N -1 3 224.220 -0.727 10 0 BBAEHM COC(=O)C1(NC(=O)[C@@H](N)CC(=O)[O-])CCC1 ZINC000029397199 344596243 /nfs/dbraw/zinc/59/62/43/344596243.db2.gz LUIADRSWLOIGLY-LURJTMIESA-N -1 3 244.247 -1.000 10 0 BBAEHM CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000029488972 171395845 /nfs/dbraw/zinc/39/58/45/171395845.db2.gz DRCKHKZYDLJYFQ-YWIQKCBGSA-N -1 3 232.280 -0.690 10 0 endogenous,in-man BBAEHM CCOC(=O)[C@@]1(N)CCc2[n-][nH]c(=O)c2C1 ZINC000031897403 170263101 /nfs/dbraw/zinc/26/31/01/170263101.db2.gz ZTHZEYRQMZGQEG-SNVBAGLBSA-N -1 3 225.248 -0.135 10 0 BBAEHM CCOC(=O)[C@]1(N)CCc2[n-][nH]c(=O)c2C1 ZINC000031897406 170286063 /nfs/dbraw/zinc/28/60/63/170286063.db2.gz ZTHZEYRQMZGQEG-JTQLQIEISA-N -1 3 225.248 -0.135 10 0 BBAEHM N[C@@H](Cc1c(O)cc(O)cc1O)C(=O)[O-] ZINC000032189994 353346210 /nfs/dbraw/zinc/34/62/10/353346210.db2.gz QWIYUZKTGKSCEW-LURJTMIESA-N -1 3 213.189 -0.242 10 0 BBAEHM O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)[n-]1 ZINC000033505015 183005861 /nfs/dbraw/zinc/00/58/61/183005861.db2.gz QVBGIJMTWBYCDQ-SHYZEUOFSA-N -1 3 244.272 -0.453 10 0 BBAEHM O=C(OC[C@H](O)CO)c1ccc([O-])cc1 ZINC000033610802 385253302 /nfs/dbraw/zinc/25/33/02/385253302.db2.gz BJLWPNKOAQTBGT-SECBINFHSA-N -1 3 212.201 -0.098 10 0 BBAEHM O=C(OC[C@@H](O)CO)c1ccc([O-])cc1 ZINC000033610803 385253889 /nfs/dbraw/zinc/25/38/89/385253889.db2.gz BJLWPNKOAQTBGT-VIFPVBQESA-N -1 3 212.201 -0.098 10 0 BBAEHM CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](C)C(=O)[O-] ZINC000033798294 571746466 /nfs/dbraw/zinc/74/64/66/571746466.db2.gz RCFDOSNHHZGBOY-DSYKOEDSSA-N -1 3 202.254 -0.051 10 0 endogenous,in-man BBAEHM CC[C@H](C)[C@@H](N)C(=O)N[C@@H](C)C(=O)[O-] ZINC000033798295 171371494 /nfs/dbraw/zinc/37/14/94/171371494.db2.gz RCFDOSNHHZGBOY-LYFYHCNISA-N -1 3 202.254 -0.051 10 0 endogenous,in-man BBAEHM C[C@@H]1SC[C@@H](C(=O)[O-])N1C(=O)CN ZINC000033883032 176489168 /nfs/dbraw/zinc/48/91/68/176489168.db2.gz AOXVAZDEEBFZSZ-WHFBIAKZSA-N -1 3 204.251 -0.680 10 0 BBAEHM C[C@@H]1SC[C@H](C(=O)[O-])N1C(=O)CN ZINC000033883034 176489815 /nfs/dbraw/zinc/48/98/15/176489815.db2.gz AOXVAZDEEBFZSZ-CRCLSJGQSA-N -1 3 204.251 -0.680 10 0 BBAEHM O=C(NCCP(=O)([O-])[O-])[C@H]1CCC[NH2+]1 ZINC000033883587 182198162 /nfs/dbraw/zinc/19/81/62/182198162.db2.gz UJWQUEQBTYLGCG-ZCFIWIBFSA-N -1 3 222.181 -0.968 10 0 BBAEHM O=C(NCCP(=O)([O-])[O-])[C@@H]1CCC[NH2+]1 ZINC000033883588 182197219 /nfs/dbraw/zinc/19/72/19/182197219.db2.gz UJWQUEQBTYLGCG-LURJTMIESA-N -1 3 222.181 -0.968 10 0 BBAEHM Nc1ncc([C@@H]2C=C[C@@H](CO)O2)c(=O)[n-]1 ZINC000034215467 181798754 /nfs/dbraw/zinc/79/87/54/181798754.db2.gz QKCUPBQEYYKORF-FSPLSTOPSA-N -1 3 209.205 -0.660 10 0 BBAEHM N[C@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)[O-] ZINC000034345372 346250249 /nfs/dbraw/zinc/25/02/49/346250249.db2.gz BZRCOYDQHJWPQZ-RDDDGLTNSA-N -1 3 236.227 -0.372 10 0 BBAEHM N[C@H](C[C@@]1(O)C(=O)Nc2ccccc21)C(=O)[O-] ZINC000034345373 346250254 /nfs/dbraw/zinc/25/02/54/346250254.db2.gz BZRCOYDQHJWPQZ-HQJQHLMTSA-N -1 3 236.227 -0.372 10 0 BBAEHM O=C([N-]C[C@@H]1CNCCO1)C(F)(F)F ZINC000034382631 346256989 /nfs/dbraw/zinc/25/69/89/346256989.db2.gz WFYCETWFALRRPO-YFKPBYRVSA-N -1 3 212.171 -0.347 10 0 BBAEHM O=C([N-]C[C@H]1CNCCO1)C(F)(F)F ZINC000034382632 346257457 /nfs/dbraw/zinc/25/74/57/346257457.db2.gz WFYCETWFALRRPO-RXMQYKEDSA-N -1 3 212.171 -0.347 10 0 BBAEHM O=C1[N-]C(=O)[C@@]2(N1)C(=O)Nc1ccccc12 ZINC000034581413 347085787 /nfs/dbraw/zinc/08/57/87/347085787.db2.gz VCZILNWKBJBQGN-JTQLQIEISA-N -1 3 217.184 -0.327 10 0 BBAEHM [NH3+]CCCC[C@H](NCC(=O)[O-])C(=O)[O-] ZINC000034628356 350472097 /nfs/dbraw/zinc/47/20/97/350472097.db2.gz OQVOZFPJUCUPLW-LURJTMIESA-N -1 3 204.226 -0.757 10 0 BBAEHM CC[C@H](C(=O)[O-])N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000035055803 171236155 /nfs/dbraw/zinc/23/61/55/171236155.db2.gz NAMIWLZUIGEUSE-HTQZYQBOSA-N -1 3 235.305 -0.032 10 0 BBAEHM CNC(=O)[C@H](C)N1CCC(C(=O)[O-])CC1 ZINC000035083903 173301744 /nfs/dbraw/zinc/30/17/44/173301744.db2.gz LGXRUTUXSHGTSQ-ZETCQYMHSA-N -1 3 214.265 -0.083 10 0 BBAEHM CNC(=O)[C@@H](C)N1CCC(C(=O)[O-])CC1 ZINC000035083904 173294327 /nfs/dbraw/zinc/29/43/27/173294327.db2.gz LGXRUTUXSHGTSQ-SSDOTTSWSA-N -1 3 214.265 -0.083 10 0 BBAEHM CNC(=O)[C@H](C)N1CCC[C@H](C(=O)[O-])C1 ZINC000035084067 173301965 /nfs/dbraw/zinc/30/19/65/173301965.db2.gz VDGMJPMIUBGPKV-YUMQZZPRSA-N -1 3 214.265 -0.083 10 0 BBAEHM CNC(=O)[C@@H](C)N1CCC[C@H](C(=O)[O-])C1 ZINC000035084068 173294103 /nfs/dbraw/zinc/29/41/03/173294103.db2.gz VDGMJPMIUBGPKV-SFYZADRCSA-N -1 3 214.265 -0.083 10 0 BBAEHM O=C(NCCO)c1ccc(-c2nn[n-]n2)cc1 ZINC000035111898 182193675 /nfs/dbraw/zinc/19/36/75/182193675.db2.gz HGRGQXMSNKONDO-UHFFFAOYSA-N -1 3 233.231 -0.411 10 0 BBAEHM O=C(NCCO)c1ccc(-c2nnn[n-]2)cc1 ZINC000035111898 182193673 /nfs/dbraw/zinc/19/36/73/182193673.db2.gz HGRGQXMSNKONDO-UHFFFAOYSA-N -1 3 233.231 -0.411 10 0 BBAEHM O=C(NCCO)c1cccc(-c2nn[n-]n2)c1 ZINC000035113505 182193476 /nfs/dbraw/zinc/19/34/76/182193476.db2.gz BBZFTDQNLCLPED-UHFFFAOYSA-N -1 3 233.231 -0.411 10 0 BBAEHM O=C(NCCO)c1cccc(-c2nnn[n-]2)c1 ZINC000035113505 182193472 /nfs/dbraw/zinc/19/34/72/182193472.db2.gz BBZFTDQNLCLPED-UHFFFAOYSA-N -1 3 233.231 -0.411 10 0 BBAEHM COCCN1CCN(CCC(=O)[O-])CC1 ZINC000035126360 174310090 /nfs/dbraw/zinc/31/00/90/174310090.db2.gz SBANXMFHWQGMPG-UHFFFAOYSA-N -1 3 216.281 -0.275 10 0 BBAEHM COCCN1CCN(CC(=O)[O-])CC1 ZINC000035126745 174308916 /nfs/dbraw/zinc/30/89/16/174308916.db2.gz SNIBXLVFKTXYSN-UHFFFAOYSA-N -1 3 202.254 -0.665 10 0 BBAEHM O=C(NCCCO)c1ccc(-c2nn[n-]n2)cc1 ZINC000035201419 182170522 /nfs/dbraw/zinc/17/05/22/182170522.db2.gz HCVUYHYLPVRULW-UHFFFAOYSA-N -1 3 247.258 -0.021 10 0 BBAEHM O=C(NCCCO)c1ccc(-c2nnn[n-]2)cc1 ZINC000035201419 182170520 /nfs/dbraw/zinc/17/05/20/182170520.db2.gz HCVUYHYLPVRULW-UHFFFAOYSA-N -1 3 247.258 -0.021 10 0 BBAEHM CC[C@@H](C)[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000035307742 571752692 /nfs/dbraw/zinc/75/26/92/571752692.db2.gz DRCKHKZYDLJYFQ-NGJRWZKOSA-N -1 3 232.280 -0.690 10 0 endogenous,in-man BBAEHM CC[C@@H](C)[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000035307745 574414286 /nfs/dbraw/zinc/41/42/86/574414286.db2.gz DRCKHKZYDLJYFQ-KVPKETBZSA-N -1 3 232.280 -0.690 10 0 endogenous,in-vitro BBAEHM CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000035307747 574414293 /nfs/dbraw/zinc/41/42/93/574414293.db2.gz DRCKHKZYDLJYFQ-XAMCCFCMSA-N -1 3 232.280 -0.690 10 0 endogenous,in-vitro BBAEHM CN(C(=O)C(=O)[O-])C1CCN(C)CC1 ZINC000035320651 357069467 /nfs/dbraw/zinc/06/94/67/357069467.db2.gz WRXKQIIYNSNEMI-UHFFFAOYSA-N -1 3 200.238 -0.376 10 0 BBAEHM CN1CCCN(C(=O)NCC(=O)[O-])CC1 ZINC000035321493 173011281 /nfs/dbraw/zinc/01/12/81/173011281.db2.gz QJSAMKJVXHAMNJ-UHFFFAOYSA-N -1 3 215.253 -0.582 10 0 BBAEHM CC[N-]S(=O)(=O)c1ccc[nH]c1=NN ZINC000035358358 357195036 /nfs/dbraw/zinc/19/50/36/357195036.db2.gz JJBVWYAHYOYXOV-UHFFFAOYSA-N -1 3 216.266 -0.335 10 0 BBAEHM O=C([O-])CNCc1cc(=O)n2ncsc2n1 ZINC000035384813 182466059 /nfs/dbraw/zinc/46/60/59/182466059.db2.gz XGVXJCBCTGGFEY-UHFFFAOYSA-N -1 3 240.244 -0.675 10 0 BBAEHM O=C([O-])CNCN1C(=O)c2ccccc2C1=O ZINC000035385023 357211590 /nfs/dbraw/zinc/21/15/90/357211590.db2.gz ASNSNLJBAZIMRN-UHFFFAOYSA-N -1 3 234.211 -0.086 10 0 BBAEHM CC(C)OCCCNC(=O)CNCCC(=O)[O-] ZINC000035386509 167218845 /nfs/dbraw/zinc/21/88/45/167218845.db2.gz GOMXDOXFQHUPMQ-UHFFFAOYSA-N -1 3 246.307 -0.018 10 0 BBAEHM CC(C)CNC(=O)NC(=O)CNCCC(=O)[O-] ZINC000035386592 187594570 /nfs/dbraw/zinc/59/45/70/187594570.db2.gz FRNXFRHBHYXZGC-UHFFFAOYSA-N -1 3 245.279 -0.468 10 0 BBAEHM C[C@@H]1CN(C(=O)CNCCC(=O)[O-])C[C@H](C)O1 ZINC000035386637 177216482 /nfs/dbraw/zinc/21/64/82/177216482.db2.gz CYFJPNNFBXIKMZ-DTORHVGOSA-N -1 3 244.291 -0.314 10 0 BBAEHM C[C@H]1CN(C(=O)CNCCC(=O)[O-])C[C@H](C)O1 ZINC000035386639 177217120 /nfs/dbraw/zinc/21/71/20/177217120.db2.gz CYFJPNNFBXIKMZ-IUCAKERBSA-N -1 3 244.291 -0.314 10 0 BBAEHM C[C@@H]1CN(C(=O)CNCCC(=O)[O-])C[C@@H](C)O1 ZINC000035386641 176247143 /nfs/dbraw/zinc/24/71/43/176247143.db2.gz CYFJPNNFBXIKMZ-RKDXNWHRSA-N -1 3 244.291 -0.314 10 0 BBAEHM CNC(=O)NC(=O)[C@H](C)N[C@H](C(=O)[O-])C(C)C ZINC000035391051 173288671 /nfs/dbraw/zinc/28/86/71/173288671.db2.gz LTUDAQGXYCADEL-BQBZGAKWSA-N -1 3 245.279 -0.471 10 0 BBAEHM CNC(=O)NC(=O)[C@H](C)N[C@@H](C(=O)[O-])C(C)C ZINC000035391052 173288698 /nfs/dbraw/zinc/28/86/98/173288698.db2.gz LTUDAQGXYCADEL-NKWVEPMBSA-N -1 3 245.279 -0.471 10 0 BBAEHM CNC(=O)NC(=O)[C@@H](C)N[C@H](C(=O)[O-])C(C)C ZINC000035391053 173288458 /nfs/dbraw/zinc/28/84/58/173288458.db2.gz LTUDAQGXYCADEL-RQJHMYQMSA-N -1 3 245.279 -0.471 10 0 BBAEHM CNC(=O)NC(=O)[C@@H](C)N[C@@H](C(=O)[O-])C(C)C ZINC000035391054 173288154 /nfs/dbraw/zinc/28/81/54/173288154.db2.gz LTUDAQGXYCADEL-RNFRBKRXSA-N -1 3 245.279 -0.471 10 0 BBAEHM COCCNC(=O)[C@H](C)N[C@H](C(=O)[O-])C(C)C ZINC000035391083 174326241 /nfs/dbraw/zinc/32/62/41/174326241.db2.gz NHEQMAXMPXYDPX-IUCAKERBSA-N -1 3 246.307 -0.164 10 0 BBAEHM COCCNC(=O)[C@H](C)N[C@@H](C(=O)[O-])C(C)C ZINC000035391084 174326703 /nfs/dbraw/zinc/32/67/03/174326703.db2.gz NHEQMAXMPXYDPX-DTWKUNHWSA-N -1 3 246.307 -0.164 10 0 BBAEHM COCCNC(=O)[C@@H](C)N[C@H](C(=O)[O-])C(C)C ZINC000035391085 174326132 /nfs/dbraw/zinc/32/61/32/174326132.db2.gz NHEQMAXMPXYDPX-BDAKNGLRSA-N -1 3 246.307 -0.164 10 0 BBAEHM COCCNC(=O)[C@@H](C)N[C@@H](C(=O)[O-])C(C)C ZINC000035391086 174325824 /nfs/dbraw/zinc/32/58/24/174325824.db2.gz NHEQMAXMPXYDPX-RKDXNWHRSA-N -1 3 246.307 -0.164 10 0 BBAEHM O=C([O-])/C=C/C(=O)N[C@@H]1CN2CCC1CC2 ZINC000035721549 188104391 /nfs/dbraw/zinc/10/43/91/188104391.db2.gz VUWTUMHLWPFYOY-GPYPMJJRSA-N -1 3 224.260 -0.162 10 0 BBAEHM C[C@@H](CC(=O)[O-])N1CCN(CCO)CC1 ZINC000036231584 360761597 /nfs/dbraw/zinc/76/15/97/360761597.db2.gz FWFSWGMCPOQQDJ-VIFPVBQESA-N -1 3 216.281 -0.541 10 0 BBAEHM C[C@H](CC(=O)[O-])N1CCN(CCO)CC1 ZINC000036231585 360761660 /nfs/dbraw/zinc/76/16/60/360761660.db2.gz FWFSWGMCPOQQDJ-SECBINFHSA-N -1 3 216.281 -0.541 10 0 BBAEHM C[C@@H](CN1CCN(CCO)CC1)C(=O)[O-] ZINC000036231590 360761680 /nfs/dbraw/zinc/76/16/80/360761680.db2.gz BOHRKENAKOTNOY-VIFPVBQESA-N -1 3 216.281 -0.683 10 0 BBAEHM C[C@H](CN1CCN(CCO)CC1)C(=O)[O-] ZINC000036231591 360761518 /nfs/dbraw/zinc/76/15/18/360761518.db2.gz BOHRKENAKOTNOY-SECBINFHSA-N -1 3 216.281 -0.683 10 0 BBAEHM NCCS(=O)(=O)[N-]c1cnccn1 ZINC000036333925 384205786 /nfs/dbraw/zinc/20/57/86/384205786.db2.gz HFWIBOGSMDKWRV-UHFFFAOYSA-N -1 3 202.239 -0.823 10 0 BBAEHM CC(=O)OCn1cc(F)c(=O)[n-]c1=O ZINC000036459582 187258604 /nfs/dbraw/zinc/25/86/04/187258604.db2.gz RQIJPDNDFZUCEI-UHFFFAOYSA-N -1 3 202.141 -0.804 10 0 BBAEHM CCCC[C@H](NC(=O)[C@@H](N)CN)C(=O)[O-] ZINC000036520031 169010521 /nfs/dbraw/zinc/01/05/21/169010521.db2.gz XAZFNVDFTMOYDP-BQBZGAKWSA-N -1 3 217.269 -0.968 10 0 BBAEHM 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/nfs/dbraw/zinc/41/46/63/574414663.db2.gz LRKCBIUDWAXNEG-FXQIFTODSA-N -1 3 232.280 -0.690 10 0 endogenous,in-vitro BBAEHM CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](C)P(=O)([O-])[O-] ZINC000040442011 188338190 /nfs/dbraw/zinc/33/81/90/188338190.db2.gz BPOGEECQMYCWJL-RNFRBKRXSA-N -1 3 238.224 0.000 10 0 BBAEHM CC(C)C[C@H]([NH3+])C(=O)N[C@H](C)P(=O)([O-])[O-] ZINC000040442013 188304580 /nfs/dbraw/zinc/30/45/80/188304580.db2.gz BPOGEECQMYCWJL-BQBZGAKWSA-N -1 3 238.224 0.000 10 0 BBAEHM NC1(C(=O)NCC(=O)[O-])CCCCC1 ZINC000040469195 181326540 /nfs/dbraw/zinc/32/65/40/181326540.db2.gz CSLBDQOSEXZADS-UHFFFAOYSA-N -1 3 200.238 -0.151 10 0 BBAEHM CC(C)[C@H](N)C(=O)N1CSC[C@@H]1C(=O)[O-] ZINC000040469288 187276143 /nfs/dbraw/zinc/27/61/43/187276143.db2.gz YSEAAQZLPNRPPW-RQJHMYQMSA-N -1 3 232.305 -0.044 10 0 BBAEHM CC(C)[C@H](N)C(=O)N1CSC[C@H]1C(=O)[O-] ZINC000040469290 187788077 /nfs/dbraw/zinc/78/80/77/187788077.db2.gz YSEAAQZLPNRPPW-BQBZGAKWSA-N -1 3 232.305 -0.044 10 0 BBAEHM C[C@H](N)C(=O)N1CSC[C@@H]1C(=O)[O-] ZINC000040469292 357612404 /nfs/dbraw/zinc/61/24/04/357612404.db2.gz SSCCNBOQDPTVBL-CRCLSJGQSA-N -1 3 204.251 -0.680 10 0 BBAEHM C[C@H](N)C(=O)N1CSC[C@H]1C(=O)[O-] ZINC000040469294 357612857 /nfs/dbraw/zinc/61/28/57/357612857.db2.gz SSCCNBOQDPTVBL-WHFBIAKZSA-N -1 3 204.251 -0.680 10 0 BBAEHM CNCC(=O)N1CSC[C@@H]1C(=O)[O-] ZINC000040469298 173327902 /nfs/dbraw/zinc/32/79/02/173327902.db2.gz YVUMKCDBFODWLL-RXMQYKEDSA-N -1 3 204.251 -0.808 10 0 BBAEHM CNCC(=O)N1CSC[C@H]1C(=O)[O-] ZINC000040469299 173327434 /nfs/dbraw/zinc/32/74/34/173327434.db2.gz YVUMKCDBFODWLL-YFKPBYRVSA-N -1 3 204.251 -0.808 10 0 BBAEHM CC(C)NCC(=O)N1CSC[C@@H]1C(=O)[O-] ZINC000040469364 167096486 /nfs/dbraw/zinc/09/64/86/167096486.db2.gz DAAUZPLELUAKHR-SSDOTTSWSA-N -1 3 232.305 -0.030 10 0 BBAEHM CC(C)NCC(=O)N1CSC[C@H]1C(=O)[O-] ZINC000040469365 167097400 /nfs/dbraw/zinc/09/74/00/167097400.db2.gz DAAUZPLELUAKHR-ZETCQYMHSA-N -1 3 232.305 -0.030 10 0 BBAEHM NC1(C(=O)NCCC(=O)[O-])CCCC1 ZINC000040469481 181326627 /nfs/dbraw/zinc/32/66/27/181326627.db2.gz WTMQWWQUPAZWFC-UHFFFAOYSA-N -1 3 200.238 -0.151 10 0 BBAEHM CC[C@H](N)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000040470279 171477557 /nfs/dbraw/zinc/47/75/57/171477557.db2.gz ABPHRXKRAIMAOG-NKWVEPMBSA-N -1 3 200.238 -0.201 10 0 BBAEHM CC(C)C[C@H](N)C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000040470473 571762101 /nfs/dbraw/zinc/76/21/01/571762101.db2.gz JCCZCUUYYHWRGX-HRDYMLBCSA-N -1 3 244.291 -0.594 10 0 endogenous,in-man BBAEHM CC(C)C[C@@H](N)C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000040470474 571762731 /nfs/dbraw/zinc/76/27/31/571762731.db2.gz JCCZCUUYYHWRGX-IWSPIJDZSA-N -1 3 244.291 -0.594 10 0 endogenous,in-man BBAEHM CC(C)C[C@H](N)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040470475 571762629 /nfs/dbraw/zinc/76/26/29/571762629.db2.gz JCCZCUUYYHWRGX-XHNCKOQMSA-N -1 3 244.291 -0.594 10 0 endogenous,in-man BBAEHM CC(C)C[C@@H](N)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040470476 571762641 /nfs/dbraw/zinc/76/26/41/571762641.db2.gz JCCZCUUYYHWRGX-DJLDLDEBSA-N -1 3 244.291 -0.594 10 0 endogenous,in-man BBAEHM CC[C@H](C)[C@H](N)C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000040470490 574414703 /nfs/dbraw/zinc/41/47/03/574414703.db2.gz IFZSZULHIWFRSB-KDXUFGMBSA-N -1 3 244.291 -0.594 10 0 endogenous,in-man BBAEHM CC(C)NCC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000040470569 167097136 /nfs/dbraw/zinc/09/71/36/167097136.db2.gz WPRFVEGNRLFZNW-HTQZYQBOSA-N -1 3 230.264 -0.969 10 0 BBAEHM CC(C)NCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040470570 167097575 /nfs/dbraw/zinc/09/75/75/167097575.db2.gz WPRFVEGNRLFZNW-JGVFFNPUSA-N -1 3 230.264 -0.969 10 0 BBAEHM CC(C)NCC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040470571 167098102 /nfs/dbraw/zinc/09/81/02/167098102.db2.gz WPRFVEGNRLFZNW-SFYZADRCSA-N -1 3 230.264 -0.969 10 0 BBAEHM CC(C)NCC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040470572 167097871 /nfs/dbraw/zinc/09/78/71/167097871.db2.gz WPRFVEGNRLFZNW-YUMQZZPRSA-N -1 3 230.264 -0.969 10 0 BBAEHM NC1(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])CCCC1 ZINC000040470591 181324540 /nfs/dbraw/zinc/32/45/40/181324540.db2.gz BLKJFKWIHGPIJB-SFYZADRCSA-N -1 3 242.275 -0.696 10 0 BBAEHM CC(C)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040470657 574414701 /nfs/dbraw/zinc/41/47/01/574414701.db2.gz JCCZCUUYYHWRGX-VGMNWLOBSA-N -1 3 244.291 -0.594 10 0 endogenous,in-vitro BBAEHM CC(C)C[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040470658 574414732 /nfs/dbraw/zinc/41/47/32/574414732.db2.gz JCCZCUUYYHWRGX-CIUDSAMLSA-N -1 3 244.291 -0.594 10 0 endogenous,in-vitro BBAEHM CC(C)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040470659 574414716 /nfs/dbraw/zinc/41/47/16/574414716.db2.gz IMOKOCYUKGZZAG-CSMHCCOUSA-N -1 3 230.264 -0.984 10 0 endogenous,in-vitro BBAEHM CC(C)[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040470660 574414718 /nfs/dbraw/zinc/41/47/18/574414718.db2.gz IMOKOCYUKGZZAG-FXQIFTODSA-N -1 3 230.264 -0.984 10 0 endogenous,in-vitro BBAEHM CC[C@H](C)[C@H](N)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040470661 571762645 /nfs/dbraw/zinc/76/26/45/571762645.db2.gz IFZSZULHIWFRSB-MAUMQABQSA-N -1 3 244.291 -0.594 10 0 endogenous,in-vitro BBAEHM CC[C@H](C)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040470662 574414736 /nfs/dbraw/zinc/41/47/36/574414736.db2.gz IFZSZULHIWFRSB-KZVJFYERSA-N -1 3 244.291 -0.594 10 0 endogenous,in-vitro BBAEHM CC[C@H](C)[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040470663 574414722 /nfs/dbraw/zinc/41/47/22/574414722.db2.gz IFZSZULHIWFRSB-JBDRJPRFSA-N -1 3 244.291 -0.594 10 0 endogenous,in-vitro BBAEHM CC(C)(C)[C@H](N)C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000040470664 191004959 /nfs/dbraw/zinc/00/49/59/191004959.db2.gz UHTOUVDAKTWQAQ-BWZBUEFSSA-N -1 3 244.291 -0.594 10 0 BBAEHM CC(C)(C)[C@H](N)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040470665 191005075 /nfs/dbraw/zinc/00/50/75/191005075.db2.gz UHTOUVDAKTWQAQ-XLPZGREQSA-N -1 3 244.291 -0.594 10 0 BBAEHM CC(C)(C)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040470666 188291925 /nfs/dbraw/zinc/29/19/25/188291925.db2.gz UHTOUVDAKTWQAQ-GJMOJQLCSA-N -1 3 244.291 -0.594 10 0 BBAEHM CC(C)(C)[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040470667 191004372 /nfs/dbraw/zinc/00/43/72/191004372.db2.gz UHTOUVDAKTWQAQ-BIIVOSGPSA-N -1 3 244.291 -0.594 10 0 BBAEHM NCC(=O)N[C@H](C(=O)[O-])c1ccccc1 ZINC000040470694 181354288 /nfs/dbraw/zinc/35/42/88/181354288.db2.gz IPOAIJXWJYUYLP-VIFPVBQESA-N -1 3 208.217 -0.113 10 0 BBAEHM NCC(=O)N[C@@H](C(=O)[O-])c1ccccc1 ZINC000040470695 181353618 /nfs/dbraw/zinc/35/36/18/181353618.db2.gz IPOAIJXWJYUYLP-SECBINFHSA-N -1 3 208.217 -0.113 10 0 BBAEHM CC(C)C[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000040470861 571762691 /nfs/dbraw/zinc/76/26/91/571762691.db2.gz LRKCBIUDWAXNEG-PRJMDXOYSA-N -1 3 232.280 -0.690 10 0 endogenous,in-man BBAEHM CC(C)C[C@H](N)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000040470862 571762717 /nfs/dbraw/zinc/76/27/17/571762717.db2.gz LRKCBIUDWAXNEG-GJMOJQLCSA-N -1 3 232.280 -0.690 10 0 endogenous,in-man BBAEHM CC(C)C[C@@H](N)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000040470863 571762651 /nfs/dbraw/zinc/76/26/51/571762651.db2.gz LRKCBIUDWAXNEG-BWZBUEFSSA-N -1 3 232.280 -0.690 10 0 endogenous,in-man BBAEHM CC[C@@H](C)[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000040470872 571762564 /nfs/dbraw/zinc/76/25/64/571762564.db2.gz DRCKHKZYDLJYFQ-XUTVFYLZSA-N -1 3 232.280 -0.690 10 0 endogenous,in-man BBAEHM CC[C@H](C)[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000040470873 571762671 /nfs/dbraw/zinc/76/26/71/571762671.db2.gz DRCKHKZYDLJYFQ-OSMVPFSASA-N -1 3 232.280 -0.690 10 0 endogenous,in-man BBAEHM C[C@H](O)[C@H](NC(=O)C1(N)CCCC1)C(=O)[O-] ZINC000040470970 177013954 /nfs/dbraw/zinc/01/39/54/177013954.db2.gz JUPOVXDPYYSJBQ-BQBZGAKWSA-N -1 3 230.264 -0.792 10 0 BBAEHM C[C@H](O)[C@@H](NC(=O)C1(N)CCCC1)C(=O)[O-] ZINC000040470972 177007817 /nfs/dbraw/zinc/00/78/17/177007817.db2.gz JUPOVXDPYYSJBQ-NKWVEPMBSA-N -1 3 230.264 -0.792 10 0 BBAEHM CC(C)C[C@H](N)C(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000040471037 574414709 /nfs/dbraw/zinc/41/47/09/574414709.db2.gz LRKCBIUDWAXNEG-BIIVOSGPSA-N -1 3 232.280 -0.690 10 0 endogenous,in-vitro BBAEHM CC[C@H](C)[C@H](N)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000040471039 171395509 /nfs/dbraw/zinc/39/55/09/171395509.db2.gz DRCKHKZYDLJYFQ-FKSUSPILSA-N -1 3 232.280 -0.690 10 0 endogenous,in-vitro BBAEHM CC[C@H](C)[C@H](N)C(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000040471040 574414724 /nfs/dbraw/zinc/41/47/24/574414724.db2.gz DRCKHKZYDLJYFQ-DKXJUACHSA-N -1 3 232.280 -0.690 10 0 endogenous,in-vitro BBAEHM C[C@H](N)C(=O)N1CCC(C(=O)[O-])CC1 ZINC000040471488 357967585 /nfs/dbraw/zinc/96/75/85/357967585.db2.gz SLHDKIBAQWCMAG-LURJTMIESA-N -1 3 200.238 -0.343 10 0 BBAEHM C[C@@H](N)C(=O)N1CCC(C(=O)[O-])CC1 ZINC000040471489 357967509 /nfs/dbraw/zinc/96/75/09/357967509.db2.gz SLHDKIBAQWCMAG-ZCFIWIBFSA-N -1 3 200.238 -0.343 10 0 BBAEHM CNCC(=O)N1CCC(C(=O)[O-])CC1 ZINC000040471491 173325673 /nfs/dbraw/zinc/32/56/73/173325673.db2.gz KASCVPFEBOIQLM-UHFFFAOYSA-N -1 3 200.238 -0.471 10 0 BBAEHM C[C@H](NC(=O)[C@@H]1CCCCN1)C(=O)[O-] ZINC000040471720 387363508 /nfs/dbraw/zinc/36/35/08/387363508.db2.gz JAXSSYLNSOLTOI-BQBZGAKWSA-N -1 3 200.238 -0.282 10 0 BBAEHM C[C@H](NC(=O)[C@H]1CCCCN1)C(=O)[O-] ZINC000040471722 387362564 /nfs/dbraw/zinc/36/25/64/387362564.db2.gz JAXSSYLNSOLTOI-NKWVEPMBSA-N -1 3 200.238 -0.282 10 0 BBAEHM C[C@@H](NC(=O)[C@@](C)(N)C1CC1)C(=O)[O-] ZINC000040471811 175844337 /nfs/dbraw/zinc/84/43/37/175844337.db2.gz WASZPXFJNJWALD-ANLVUFKYSA-N -1 3 200.238 -0.297 10 0 BBAEHM C[C@H](N)C(=O)N1CCC[C@H](C(=O)[O-])C1 ZINC000040471954 538971291 /nfs/dbraw/zinc/97/12/91/538971291.db2.gz GWJKPCNDUDYTON-BQBZGAKWSA-N -1 3 200.238 -0.343 10 0 BBAEHM C[C@@H](N)C(=O)N1CCC[C@H](C(=O)[O-])C1 ZINC000040471955 538971226 /nfs/dbraw/zinc/97/12/26/538971226.db2.gz GWJKPCNDUDYTON-RQJHMYQMSA-N -1 3 200.238 -0.343 10 0 BBAEHM C[C@H](N)C(=O)N1CCC[C@@H](C(=O)[O-])C1 ZINC000040471956 357968089 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181253963 /nfs/dbraw/zinc/25/39/63/181253963.db2.gz PLNGZEKXEZMYJW-ZCFIWIBFSA-N -1 3 229.236 -0.880 10 0 BBAEHM NC(=O)NC(=O)CN1CCC[C@H]1CC(=O)[O-] ZINC000042163591 181254523 /nfs/dbraw/zinc/25/45/23/181254523.db2.gz PLNGZEKXEZMYJW-LURJTMIESA-N -1 3 229.236 -0.880 10 0 BBAEHM CNC(=O)CN1CCC[C@@H]1CC(=O)[O-] ZINC000042163894 173273950 /nfs/dbraw/zinc/27/39/50/173273950.db2.gz JBKDUBVGTAZGLU-SSDOTTSWSA-N -1 3 200.238 -0.329 10 0 BBAEHM CNC(=O)CN1CCC[C@H]1CC(=O)[O-] ZINC000042163895 173274380 /nfs/dbraw/zinc/27/43/80/173274380.db2.gz JBKDUBVGTAZGLU-ZETCQYMHSA-N -1 3 200.238 -0.329 10 0 BBAEHM C[C@@H](N)C(=O)N1CCC[C@@H]1CC(=O)[O-] ZINC000042164459 175794481 /nfs/dbraw/zinc/79/44/81/175794481.db2.gz KCWUAZOIBCTFAX-RNFRBKRXSA-N -1 3 200.238 -0.201 10 0 BBAEHM CNCC(=O)N1CCC[C@@H]1CC(=O)[O-] ZINC000042164463 173326051 /nfs/dbraw/zinc/32/60/51/173326051.db2.gz DYEJCTWSXFLPMN-SSDOTTSWSA-N -1 3 200.238 -0.329 10 0 BBAEHM CNCC(=O)N1CCC[C@H]1CC(=O)[O-] ZINC000042164464 173326345 /nfs/dbraw/zinc/32/63/45/173326345.db2.gz DYEJCTWSXFLPMN-ZETCQYMHSA-N -1 3 200.238 -0.329 10 0 BBAEHM CN1CC[C@H](NC(=O)N(CC(=O)[O-])C2CC2)C1 ZINC000042319757 173151294 /nfs/dbraw/zinc/15/12/94/173151294.db2.gz JWYIDRMFADWGHM-QMMMGPOBSA-N -1 3 241.291 -0.051 10 0 BBAEHM CN1CC[C@@H](NC(=O)N(CC(=O)[O-])C2CC2)C1 ZINC000042319761 173122002 /nfs/dbraw/zinc/12/20/02/173122002.db2.gz JWYIDRMFADWGHM-MRVPVSSYSA-N -1 3 241.291 -0.051 10 0 BBAEHM CN(C)C1(C(=O)[O-])CCS(=O)(=O)CC1 ZINC000042333340 384639336 /nfs/dbraw/zinc/63/93/36/384639336.db2.gz YFGLCUNISUHKFJ-UHFFFAOYSA-N -1 3 221.278 -0.420 10 0 BBAEHM CNC(=O)[C@H]1CCCN1C[C@@H](C)C(=O)[O-] ZINC000042394933 173307150 /nfs/dbraw/zinc/30/71/50/173307150.db2.gz JNRMMDMMACICLF-HTQZYQBOSA-N -1 3 214.265 -0.083 10 0 BBAEHM O=C([O-])c1ccc(N2CCNCC2)nn1 ZINC000042420162 132297759 /nfs/dbraw/zinc/29/77/59/132297759.db2.gz BMXGTJPVXWZTIU-UHFFFAOYSA-N -1 3 208.221 -0.416 10 0 BBAEHM COCCNC(=O)CN(C)CCCCC(=O)[O-] ZINC000042429879 174320421 /nfs/dbraw/zinc/32/04/21/174320421.db2.gz MCQRLNQYJJSVKA-UHFFFAOYSA-N -1 3 246.307 -0.064 10 0 BBAEHM CC[C@@H](C)[C@@H](N)C(=O)N[C@H](C)C(=O)[O-] ZINC000042462816 574414828 /nfs/dbraw/zinc/41/48/28/574414828.db2.gz RCFDOSNHHZGBOY-FSDSQADBSA-N -1 3 202.254 -0.051 10 0 endogenous,in-vitro BBAEHM CC[C@H](C)[C@@H](N)C(=O)N[C@H](C)C(=O)[O-] ZINC000042462818 574414825 /nfs/dbraw/zinc/41/48/25/574414825.db2.gz RCFDOSNHHZGBOY-RRKCRQDMSA-N -1 3 202.254 -0.051 10 0 endogenous,in-vitro BBAEHM C[C@@H](NC(=O)N[C@@H]1CCN(C)C1)C(=O)[O-] ZINC000042476653 388094374 /nfs/dbraw/zinc/09/43/74/388094374.db2.gz VTALFOIZAHOZAS-RNFRBKRXSA-N -1 3 215.253 -0.537 10 0 BBAEHM C[C@@H](NC(=O)N[C@H]1CCN(C)C1)C(=O)[O-] ZINC000042476655 388094545 /nfs/dbraw/zinc/09/45/45/388094545.db2.gz VTALFOIZAHOZAS-RQJHMYQMSA-N -1 3 215.253 -0.537 10 0 BBAEHM CN1CC[C@H](N2C[C@H](C(=O)[O-])CC2=O)C1 ZINC000042543595 173150191 /nfs/dbraw/zinc/15/01/91/173150191.db2.gz IAVGAMOWRDFQDV-SFYZADRCSA-N -1 3 212.249 -0.376 10 0 BBAEHM CN1CC[C@@H](N2C[C@H](C(=O)[O-])CC2=O)C1 ZINC000042543597 173121496 /nfs/dbraw/zinc/12/14/96/173121496.db2.gz IAVGAMOWRDFQDV-HTQZYQBOSA-N -1 3 212.249 -0.376 10 0 BBAEHM CN1CC[C@H](NC(=O)CCC(=O)[O-])C1 ZINC000042546245 173150196 /nfs/dbraw/zinc/15/01/96/173150196.db2.gz CKFWKHNYWMCROO-ZETCQYMHSA-N -1 3 200.238 -0.329 10 0 BBAEHM CN1CC[C@@H](NC(=O)CCC(=O)[O-])C1 ZINC000042546248 173121693 /nfs/dbraw/zinc/12/16/93/173121693.db2.gz CKFWKHNYWMCROO-SSDOTTSWSA-N -1 3 200.238 -0.329 10 0 BBAEHM CN1CC[C@H](NC(=O)[C@@H]2C[C@@H]2C(=O)[O-])C1 ZINC000042546328 374273870 /nfs/dbraw/zinc/27/38/70/374273870.db2.gz WEKKLMHMIZPVJY-RNJXMRFFSA-N -1 3 212.249 -0.473 10 0 BBAEHM CN1CC[C@@H](NC(=O)[C@@H]2C[C@@H]2C(=O)[O-])C1 ZINC000042546331 374274999 /nfs/dbraw/zinc/27/49/99/374274999.db2.gz WEKKLMHMIZPVJY-PRJMDXOYSA-N -1 3 212.249 -0.473 10 0 BBAEHM CN1CC[C@@H](NC(=O)NC(=O)CCC(=O)[O-])C1 ZINC000042549527 173122788 /nfs/dbraw/zinc/12/27/88/173122788.db2.gz LSSBRKRWQIKTCL-SSDOTTSWSA-N -1 3 243.263 -0.619 10 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