smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@@H](NC(=O)CN1CC[NH2+]CC1=O)C(=O)[O-] ZINC000705891067 977299281 /nfs/dbraw/zinc/29/92/81/977299281.db2.gz WFRFFAHHHPRENN-SNVBAGLBSA-N 0 2 257.290 -1.356 10 0 CAAELN C[N@@H+]1CCN(C(=O)[C@H]2CC(C(=O)[O-])=NO2)C[C@H]1CO ZINC000687592740 954617429 /nfs/dbraw/zinc/61/74/29/954617429.db2.gz NDQTVGIYVIYPPJ-IONNQARKSA-N 0 2 271.273 -1.649 10 0 CAAELN C[N@H+]1CCN(C(=O)[C@H]2CC(C(=O)[O-])=NO2)C[C@H]1CO ZINC000687592740 954617434 /nfs/dbraw/zinc/61/74/34/954617434.db2.gz NDQTVGIYVIYPPJ-IONNQARKSA-N 0 2 271.273 -1.649 10 0 CAAELN C[N@@H+]1CCN(C(=O)c2cn(CC(=O)[O-])nn2)C[C@@H]1CO ZINC000687608633 954618998 /nfs/dbraw/zinc/61/89/98/954618998.db2.gz YLIJVSIBVZIMFH-MRVPVSSYSA-N 0 2 283.288 -1.889 10 0 CAAELN C[N@H+]1CCN(C(=O)c2cn(CC(=O)[O-])nn2)C[C@@H]1CO ZINC000687608633 954619006 /nfs/dbraw/zinc/61/90/06/954619006.db2.gz YLIJVSIBVZIMFH-MRVPVSSYSA-N 0 2 283.288 -1.889 10 0 CAAELN CC(C)[N@H+](CC(N)=O)[C@H]1CCN(CC(=O)[O-])C1=O ZINC000694807068 954795190 /nfs/dbraw/zinc/79/51/90/954795190.db2.gz GLMFCVKTYVNQNQ-QMMMGPOBSA-N 0 2 257.290 -1.132 10 0 CAAELN CC(C)[N@@H+](CC(N)=O)[C@H]1CCN(CC(=O)[O-])C1=O ZINC000694807068 954795200 /nfs/dbraw/zinc/79/52/00/954795200.db2.gz GLMFCVKTYVNQNQ-QMMMGPOBSA-N 0 2 257.290 -1.132 10 0 CAAELN CC(C)[N@H+](CC(N)=O)[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000694807066 954795264 /nfs/dbraw/zinc/79/52/64/954795264.db2.gz GLMFCVKTYVNQNQ-MRVPVSSYSA-N 0 2 257.290 -1.132 10 0 CAAELN CC(C)[N@@H+](CC(N)=O)[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000694807066 954795271 /nfs/dbraw/zinc/79/52/71/954795271.db2.gz GLMFCVKTYVNQNQ-MRVPVSSYSA-N 0 2 257.290 -1.132 10 0 CAAELN O=C([O-])CN1CC[C@H]([N@@H+]2CCOC[C@@H](O)C2)C1=O ZINC000694958583 954802003 /nfs/dbraw/zinc/80/20/03/954802003.db2.gz KRGUQVCSSYAYDZ-IUCAKERBSA-N 0 2 258.274 -1.635 10 0 CAAELN O=C([O-])CN1CC[C@H]([N@H+]2CCOC[C@@H](O)C2)C1=O ZINC000694958583 954802019 /nfs/dbraw/zinc/80/20/19/954802019.db2.gz KRGUQVCSSYAYDZ-IUCAKERBSA-N 0 2 258.274 -1.635 10 0 CAAELN CO[C@@H](C(=O)[O-])C(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000713242605 955084248 /nfs/dbraw/zinc/08/42/48/955084248.db2.gz UVPQKUOIIRFNSI-RKDXNWHRSA-N 0 2 260.290 -1.077 10 0 CAAELN CO[C@@H](C(=O)[O-])C(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000713242600 955084325 /nfs/dbraw/zinc/08/43/25/955084325.db2.gz UVPQKUOIIRFNSI-DTWKUNHWSA-N 0 2 260.290 -1.077 10 0 CAAELN NC(=O)[C@@H]1CCC[N@@H+]1[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000694807055 968951680 /nfs/dbraw/zinc/95/16/80/968951680.db2.gz GFJULGABCMHXIC-JGVFFNPUSA-N 0 2 255.274 -1.378 10 0 CAAELN NC(=O)[C@@H]1CCC[N@H+]1[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000694807055 968951686 /nfs/dbraw/zinc/95/16/86/968951686.db2.gz GFJULGABCMHXIC-JGVFFNPUSA-N 0 2 255.274 -1.378 10 0 CAAELN O=C([O-])C[C@@H]1C(=O)NCC[N@H+]1C[C@H]1COCCO1 ZINC000690604823 976323810 /nfs/dbraw/zinc/32/38/10/976323810.db2.gz CIJFYWCFHKGAFS-DTWKUNHWSA-N 0 2 258.274 -1.323 10 0 CAAELN O=C([O-])C[C@@H]1C(=O)NCC[N@@H+]1C[C@H]1COCCO1 ZINC000690604823 976323825 /nfs/dbraw/zinc/32/38/25/976323825.db2.gz CIJFYWCFHKGAFS-DTWKUNHWSA-N 0 2 258.274 -1.323 10 0 CAAELN C[C@H](C(=O)N1CCO[C@H](C(=O)[O-])C1)N1CC[NH2+]CC1=O ZINC000705736224 977290896 /nfs/dbraw/zinc/29/08/96/977290896.db2.gz HWMDLOFCDFFYEK-BDAKNGLRSA-N 0 2 285.300 -1.881 10 0 CAAELN C[C@@H](C(=O)N1CCO[C@H](C(=O)[O-])C1)N1CC[NH2+]CC1=O ZINC000705736226 977291069 /nfs/dbraw/zinc/29/10/69/977291069.db2.gz HWMDLOFCDFFYEK-IUCAKERBSA-N 0 2 285.300 -1.881 10 0 CAAELN C[C@H](CN(C)C(=O)[C@H](C)N1CC[NH2+]CC1=O)C(=O)[O-] ZINC000705737048 977291080 /nfs/dbraw/zinc/29/10/80/977291080.db2.gz LPSIQDKICYNTNE-BDAKNGLRSA-N 0 2 271.317 -1.014 10 0 CAAELN COC[C@](C)(NC(=O)[C@@H](C)N1CC[NH2+]CC1=O)C(=O)[O-] ZINC000705754671 977291092 /nfs/dbraw/zinc/29/10/92/977291092.db2.gz KMVVVSQLSJXKOQ-PELKAZGASA-N 0 2 287.316 -1.587 10 0 CAAELN C[C@@H](C(=O)N1CCO[C@@H](C(=O)[O-])C1)N1CC[NH2+]CC1=O ZINC000705736225 977291165 /nfs/dbraw/zinc/29/11/65/977291165.db2.gz HWMDLOFCDFFYEK-DTWKUNHWSA-N 0 2 285.300 -1.881 10 0 CAAELN C[C@@H](C(=O)[O-])N(C)C(=O)[C@H](C)N1CC[NH2+]CC1=O ZINC000705752293 977291212 /nfs/dbraw/zinc/29/12/12/977291212.db2.gz KOYVOTLGDVVUBS-YUMQZZPRSA-N 0 2 257.290 -1.262 10 0 CAAELN C[C@H](C(=O)N(C)C[C@H](C)C(=O)[O-])N1CC[NH2+]CC1=O ZINC000705737049 977291258 /nfs/dbraw/zinc/29/12/58/977291258.db2.gz LPSIQDKICYNTNE-DTWKUNHWSA-N 0 2 271.317 -1.014 10 0 CAAELN COC[C@@](C)(NC(=O)[C@H](C)N1CC[NH2+]CC1=O)C(=O)[O-] ZINC000705754697 977291273 /nfs/dbraw/zinc/29/12/73/977291273.db2.gz KMVVVSQLSJXKOQ-QPUJVOFHSA-N 0 2 287.316 -1.587 10 0 CAAELN C[C@@H](C(=O)N[C@H]1C[C@@H](C(=O)[O-])C1)N1CC[NH2+]CC1=O ZINC000705737153 977291459 /nfs/dbraw/zinc/29/14/59/977291459.db2.gz DQYWMENWZHMMQG-XHNCKOQMSA-N 0 2 269.301 -1.214 10 0 CAAELN C[C@H](CN(C)C(=O)[C@@H](C)N1CC[NH2+]CC1=O)C(=O)[O-] ZINC000705737051 977291548 /nfs/dbraw/zinc/29/15/48/977291548.db2.gz LPSIQDKICYNTNE-RKDXNWHRSA-N 0 2 271.317 -1.014 10 0 CAAELN CC(C)[C@H](NC(=O)CN1CC[NH2+]CC1=O)C(=O)[O-] ZINC000705891065 977299405 /nfs/dbraw/zinc/29/94/05/977299405.db2.gz WFRFFAHHHPRENN-JTQLQIEISA-N 0 2 257.290 -1.356 10 0 CAAELN CCC[C@@H](NC(=O)CN1CC[NH2+]CC1=O)C(=O)[O-] ZINC000705886183 977299637 /nfs/dbraw/zinc/29/96/37/977299637.db2.gz HAOGJZIMNPRGHR-MRVPVSSYSA-N 0 2 257.290 -1.212 10 0 CAAELN CC[C@](C)(NC(=O)CN1CC[NH2+]CC1=O)C(=O)[O-] ZINC000705887917 977299735 /nfs/dbraw/zinc/29/97/35/977299735.db2.gz OFZZTYASXAAEBQ-NSHDSACASA-N 0 2 257.290 -1.212 10 0 CAAELN COC[C@@](C)(NC(=O)CN1CC[NH2+]CC1=O)C(=O)[O-] ZINC000705901519 977300938 /nfs/dbraw/zinc/30/09/38/977300938.db2.gz SUKOOVNJBURISQ-LLVKDONJSA-N 0 2 273.289 -1.976 10 0 CAAELN C[C@]1(C(=O)[O-])CCN(C(=O)CN2CC[NH2+]CC2=O)C1 ZINC000705940373 977302284 /nfs/dbraw/zinc/30/22/84/977302284.db2.gz KSMDZBTULAURJX-LBPRGKRZSA-N 0 2 269.301 -1.259 10 0 CAAELN O=C(CN1CC[NH2+]CC1=O)N[C@H]1C[C@H](C(=O)[O-])C1 ZINC000705916235 977302549 /nfs/dbraw/zinc/30/25/49/977302549.db2.gz CLTWVUDCDJSTFI-ZKCHVHJHSA-N 0 2 255.274 -1.602 10 0 CAAELN C[C@H]1CN(C(=O)CN2CC[NH2+]CC2=O)CC[C@H]1C(=O)[O-] ZINC000705915588 977302566 /nfs/dbraw/zinc/30/25/66/977302566.db2.gz NKWIYHNIIGCQBD-VHSXEESVSA-N 0 2 283.328 -1.013 10 0 CAAELN O=C([O-])[C@H](CC(F)(F)F)NC(=O)CN1CC[NH2+]CC1=O ZINC000705951632 977302995 /nfs/dbraw/zinc/30/29/95/977302995.db2.gz AUIMGTCLFQDRPB-LURJTMIESA-N 0 2 297.233 -1.060 10 0 CAAELN O=C([O-])C[C@H](NC(=O)CN1CC[NH2+]CC1=O)C1CC1 ZINC000705946292 977303293 /nfs/dbraw/zinc/30/32/93/977303293.db2.gz PTQDOAIHTVGHBJ-VIFPVBQESA-N 0 2 269.301 -1.212 10 0 CAAELN C[C@@]1(C(=O)[O-])CCCN1C(=O)CN1CC[NH2+]CC1=O ZINC000705946320 977303483 /nfs/dbraw/zinc/30/34/83/977303483.db2.gz PYDWLBHOVLDZNL-LBPRGKRZSA-N 0 2 269.301 -1.116 10 0 CAAELN O=C([O-])[C@H]1COCCN1C(=O)CN1CC[NH2+]CC1=O ZINC000705977548 977305270 /nfs/dbraw/zinc/30/52/70/977305270.db2.gz AFMKJVPUHFHZKV-MRVPVSSYSA-N 0 2 271.273 -2.270 10 0 CAAELN O=C([O-])[C@@H]1COCCN1C(=O)CN1CC[NH2+]CC1=O ZINC000705977550 977305357 /nfs/dbraw/zinc/30/53/57/977305357.db2.gz AFMKJVPUHFHZKV-QMMMGPOBSA-N 0 2 271.273 -2.270 10 0 CAAELN CN1CC(C(=O)N2CC[NH+](CC(=O)[O-])CC2)=NC1=O ZINC000708320823 977422466 /nfs/dbraw/zinc/42/24/66/977422466.db2.gz JTXINWNZXLOMJT-UHFFFAOYSA-N 0 2 268.273 -1.032 10 0 CAAELN NS(=O)(=O)c1ccc(O)c(S(N)(=O)=O)c1 ZINC000095713289 185019061 /nfs/dbraw/zinc/01/90/61/185019061.db2.gz RVNIHKNBJPMPCM-UHFFFAOYSA-N 0 2 252.273 -1.313 10 0 CAAELN C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000095921477 185032067 /nfs/dbraw/zinc/03/20/67/185032067.db2.gz GUBDMLZXXIDYSG-UMNNSDMVSA-N 0 2 267.303 -2.434 10 0 CAAELN O=C([O-])C(=O)N1CC[NH+]([C@H]2CCCCNC2=O)CC1 ZINC000364042523 304025335 /nfs/dbraw/zinc/02/53/35/304025335.db2.gz FIJWIGCPNXHXDV-VIFPVBQESA-N 0 2 269.301 -1.116 10 0 CAAELN O=c1[nH]c(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000017198444 372794811 /nfs/dbraw/zinc/79/48/11/372794811.db2.gz RHLSRGWIGPHHJW-FJFJXFQQSA-N 0 2 286.219 -2.130 10 0 CAAELN O=C(N[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O)C(F)(F)F ZINC000005827681 372776350 /nfs/dbraw/zinc/77/63/50/372776350.db2.gz BTJKTMMGILEELG-AIECOIEWSA-N 0 2 275.179 -2.535 10 0 CAAELN O=C(N[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O)C(F)(F)F ZINC000005827682 372777459 /nfs/dbraw/zinc/77/74/59/372777459.db2.gz BTJKTMMGILEELG-RXRWUWDJSA-N 0 2 275.179 -2.535 10 0 CAAELN O=C([O-])c1cn(CC[NH+]2CCOCC2)c(=O)[nH]c1=O ZINC000094343397 372860216 /nfs/dbraw/zinc/86/02/16/372860216.db2.gz QIDNZQWOFXVKAS-UHFFFAOYSA-N 0 2 269.257 -1.433 10 0 CAAELN O=C([O-])[C@@H]1CS[C@H](C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[NH2+]1 ZINC000044168834 372910124 /nfs/dbraw/zinc/91/01/24/372910124.db2.gz ZXWTVWBGSISHAX-JCFLJZJNSA-N 0 2 297.329 -3.072 10 0 CAAELN O=C([O-])[C@H]1CS[C@@H]([C@H](O)[C@H](O)[C@@H](O)CO)[NH2+]1 ZINC000032107331 373136662 /nfs/dbraw/zinc/13/66/62/373136662.db2.gz AGZXTDUDXXPCMJ-BIVRFLNRSA-N 0 2 253.276 -2.823 10 0 CAAELN [NH3+][C@@H]1[C@@H](O)O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000616584058 373192401 /nfs/dbraw/zinc/19/24/01/373192401.db2.gz XHMJOUIAFHJHBW-RDQKPOQOSA-N 0 2 259.151 -3.138 10 0 CAAELN [NH3+][C@@H]1[C@@H](O)O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000616584058 373192404 /nfs/dbraw/zinc/19/24/04/373192404.db2.gz XHMJOUIAFHJHBW-RDQKPOQOSA-N 0 2 259.151 -3.138 10 0 CAAELN C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000248287697 373302241 /nfs/dbraw/zinc/30/22/41/373302241.db2.gz GUBDMLZXXIDYSG-IHKZFYOVSA-N 0 2 267.303 -2.434 10 0 CAAELN C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000248287699 373302510 /nfs/dbraw/zinc/30/25/10/373302510.db2.gz GUBDMLZXXIDYSG-YKOWBEQASA-N 0 2 267.303 -2.434 10 0 CAAELN C[N@H+]1CCOC[C@H]1CNC(=O)[C@H]1C[NH2+]CCOC1 ZINC000638610121 373441837 /nfs/dbraw/zinc/44/18/37/373441837.db2.gz IOTBFODTXBHKKX-WDEREUQCSA-N 0 2 257.334 -1.331 10 0 CAAELN C[N@H+]1CCOC[C@H]1CNC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000638610117 373442405 /nfs/dbraw/zinc/44/24/05/373442405.db2.gz IOTBFODTXBHKKX-GHMZBOCLSA-N 0 2 257.334 -1.331 10 0 CAAELN [NH3+]CC(=O)N[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@H](O)[C@@H]1O ZINC000003869331 374143149 /nfs/dbraw/zinc/14/31/49/374143149.db2.gz OBQMLSFOUZUIOB-RAZZTCBWSA-N 0 2 286.177 -3.383 10 0 in-vitro CAAELN [NH3+]CC(=O)N[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@H](O)[C@@H]1O ZINC000003869331 374143153 /nfs/dbraw/zinc/14/31/53/374143153.db2.gz OBQMLSFOUZUIOB-RAZZTCBWSA-N 0 2 286.177 -3.383 10 0 in-vitro CAAELN O=C([O-])[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[NH2+]1 ZINC000005192165 170075429 /nfs/dbraw/zinc/07/54/29/170075429.db2.gz JEPVUMTVFPQKQE-DTULTOMQSA-N 0 2 283.302 -3.462 10 0 CAAELN COc1ccc(C2(O)C(=O)NC(=O)NC2=O)c(O)c1 ZINC000009694453 170384579 /nfs/dbraw/zinc/38/45/79/170384579.db2.gz WIFSNLVSBKXEFH-UHFFFAOYSA-N 0 2 266.209 -1.046 10 0 CAAELN O=C(Cn1[nH]c(=O)ccc1=O)N1CCC[C@H](O)C1 ZINC000035187138 172041412 /nfs/dbraw/zinc/04/14/12/172041412.db2.gz PGEUXKJYQHTGBT-QMMMGPOBSA-N 0 2 253.258 -1.068 10 0 CAAELN C[N@H+](CC(=O)[O-])CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000035304561 172118315 /nfs/dbraw/zinc/11/83/15/172118315.db2.gz MQKWHLMQSDRDOH-MRVPVSSYSA-N 0 2 257.290 -1.273 10 0 CAAELN C[N@@H+](CC(=O)[O-])CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000035304561 172118318 /nfs/dbraw/zinc/11/83/18/172118318.db2.gz MQKWHLMQSDRDOH-MRVPVSSYSA-N 0 2 257.290 -1.273 10 0 CAAELN O=C([O-])CCCS(=O)(=O)N1CC[NH+](CCO)CC1 ZINC000035609604 172295279 /nfs/dbraw/zinc/29/52/79/172295279.db2.gz NNHKMPZSCWVWHR-UHFFFAOYSA-N 0 2 280.346 -1.209 10 0 CAAELN COC(=O)CCN(C)C(=O)Cn1[nH]c(=O)ccc1=O ZINC000042277680 174673987 /nfs/dbraw/zinc/67/39/87/174673987.db2.gz HQPNSLMJXKRUIF-UHFFFAOYSA-N 0 2 269.257 -1.442 10 0 CAAELN O=C(Cn1[nH]c(=O)ccc1=O)N[C@H]1CCc2n[nH]cc2C1 ZINC000135504109 303660002 /nfs/dbraw/zinc/66/00/02/303660002.db2.gz LHGMGBNHIWKIAC-VIFPVBQESA-N 0 2 289.295 -1.067 10 0 CAAELN C[C@H](C[NH+]1CCOCC1)NC(=O)C(=O)NCC[NH3+] ZINC000049503915 524351763 /nfs/dbraw/zinc/35/17/63/524351763.db2.gz YCIDSJMIQHISAB-SECBINFHSA-N 0 2 258.322 -2.102 10 0 CAAELN O=C(Cn1[nH]c(=O)ccc1=O)NCCCCCO ZINC000193051210 527348093 /nfs/dbraw/zinc/34/80/93/527348093.db2.gz KSCRMBFWWABXJQ-UHFFFAOYSA-N 0 2 255.274 -1.185 10 0 CAAELN O=C(Cn1[nH]c(=O)ccc1=O)N1CCC[C@@H](CO)C1 ZINC000036202828 527348259 /nfs/dbraw/zinc/34/82/59/527348259.db2.gz HYXLGUHRRONMJR-SECBINFHSA-N 0 2 267.285 -1.233 10 0 CAAELN O=C([O-])COCC(=O)N=S1(=O)CC[NH2+]CC1 ZINC000712168564 545497048 /nfs/dbraw/zinc/49/70/48/545497048.db2.gz QWGXAGJGIMFDCU-UHFFFAOYSA-N 0 2 250.276 -1.315 10 0 CAAELN [NH3+][C@H](CO)[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O ZINC000003870802 560190826 /nfs/dbraw/zinc/19/08/26/560190826.db2.gz LBNVXZROMBUNNQ-ARQDHWQXSA-N 0 2 261.167 -3.502 10 0 in-vitro,metabolite CAAELN [NH3+][C@H](CO)[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)([O-])O ZINC000003870802 560190827 /nfs/dbraw/zinc/19/08/27/560190827.db2.gz LBNVXZROMBUNNQ-ARQDHWQXSA-N 0 2 261.167 -3.502 10 0 in-vitro,metabolite CAAELN [NH3+][C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000033980257 571748667 /nfs/dbraw/zinc/74/86/67/571748667.db2.gz VHOLZZKNEBBHTH-SFYZADRCSA-N 0 2 284.272 -1.286 10 0 endogenous,in-man CAAELN [NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000033995507 571749082 /nfs/dbraw/zinc/74/90/82/571749082.db2.gz HKTRDWYCAUTRRL-JGVFFNPUSA-N 0 2 284.272 -1.286 10 0 endogenous,in-man CAAELN [NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000033995507 571749085 /nfs/dbraw/zinc/74/90/85/571749085.db2.gz HKTRDWYCAUTRRL-JGVFFNPUSA-N 0 2 284.272 -1.286 10 0 endogenous,in-man CAAELN [NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000034349842 571751621 /nfs/dbraw/zinc/75/16/21/571751621.db2.gz HSPSXROIMXIJQW-RNFRBKRXSA-N 0 2 270.245 -1.676 10 0 endogenous,in-man CAAELN [NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000034349842 571751625 /nfs/dbraw/zinc/75/16/25/571751625.db2.gz HSPSXROIMXIJQW-RNFRBKRXSA-N 0 2 270.245 -1.676 10 0 endogenous,in-man CAAELN [NH3+][C@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000034349841 571751690 /nfs/dbraw/zinc/75/16/90/571751690.db2.gz HSPSXROIMXIJQW-RQJHMYQMSA-N 0 2 270.245 -1.676 10 0 endogenous,in-man CAAELN [NH3+][C@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000034349841 571751693 /nfs/dbraw/zinc/75/16/93/571751693.db2.gz HSPSXROIMXIJQW-RQJHMYQMSA-N 0 2 270.245 -1.676 10 0 endogenous,in-man CAAELN [NH3+][C@@H](CCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-])C(=O)[O-] ZINC000002534404 574411870 /nfs/dbraw/zinc/41/18/70/574411870.db2.gz PXVCMZCJAUJLJP-YUMQZZPRSA-N 0 2 284.272 -1.286 10 0 endogenous,in-vitro CAAELN [NH3+][C@@H](CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-] ZINC000002534404 574411871 /nfs/dbraw/zinc/41/18/71/574411871.db2.gz PXVCMZCJAUJLJP-YUMQZZPRSA-N 0 2 284.272 -1.286 10 0 endogenous,in-vitro CAAELN [NH3+][C@@H](CC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-])C(=O)[O-] ZINC000035146933 574414297 /nfs/dbraw/zinc/41/42/97/574414297.db2.gz KABYBYFUSGXITA-NKWVEPMBSA-N 0 2 270.245 -1.676 10 0 endogenous,in-vitro CAAELN [NH3+][C@@H](CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-] ZINC000035146933 574414298 /nfs/dbraw/zinc/41/42/98/574414298.db2.gz KABYBYFUSGXITA-NKWVEPMBSA-N 0 2 270.245 -1.676 10 0 endogenous,in-vitro CAAELN C[C@@H](C(=O)NC(C)(C)C(=O)[O-])N1CC[NH2+]CC1=O ZINC000705755415 977291618 /nfs/dbraw/zinc/29/16/18/977291618.db2.gz WAROIVNQMOGAAN-ZETCQYMHSA-N 0 2 257.290 -1.214 10 0 CAAELN O=C([O-])CSCCNC(=O)CN1CC[NH2+]CC1=O ZINC000705915980 977302412 /nfs/dbraw/zinc/30/24/12/977302412.db2.gz VCCHGOOVVAXJDH-UHFFFAOYSA-N 0 2 275.330 -1.648 10 0 CAAELN C[N@@H+]1CCN(C(=O)[C@@H]2CC(C(=O)[O-])=NO2)C[C@@H]1CO ZINC000687592732 954617067 /nfs/dbraw/zinc/61/70/67/954617067.db2.gz NDQTVGIYVIYPPJ-APPZFPTMSA-N 0 2 271.273 -1.649 10 0 CAAELN C[N@H+]1CCN(C(=O)[C@@H]2CC(C(=O)[O-])=NO2)C[C@@H]1CO ZINC000687592732 954617072 /nfs/dbraw/zinc/61/70/72/954617072.db2.gz NDQTVGIYVIYPPJ-APPZFPTMSA-N 0 2 271.273 -1.649 10 0 CAAELN C[N@@H+]1CCN(C(=O)c2cn(CC(=O)[O-])nn2)C[C@H]1CO ZINC000687608634 954620069 /nfs/dbraw/zinc/62/00/69/954620069.db2.gz YLIJVSIBVZIMFH-QMMMGPOBSA-N 0 2 283.288 -1.889 10 0 CAAELN C[N@H+]1CCN(C(=O)c2cn(CC(=O)[O-])nn2)C[C@H]1CO ZINC000687608634 954620076 /nfs/dbraw/zinc/62/00/76/954620076.db2.gz YLIJVSIBVZIMFH-QMMMGPOBSA-N 0 2 283.288 -1.889 10 0 CAAELN O=C([O-])CN1CC[C@@H]([N@@H+]2CCOC[C@H](O)C2)C1=O ZINC000694958584 954802137 /nfs/dbraw/zinc/80/21/37/954802137.db2.gz KRGUQVCSSYAYDZ-RKDXNWHRSA-N 0 2 258.274 -1.635 10 0 CAAELN O=C([O-])CN1CC[C@@H]([N@H+]2CCOC[C@H](O)C2)C1=O ZINC000694958584 954802146 /nfs/dbraw/zinc/80/21/46/954802146.db2.gz KRGUQVCSSYAYDZ-RKDXNWHRSA-N 0 2 258.274 -1.635 10 0 CAAELN C[C@]1(CO)C[C@@H](O)C[N@@H+]1CCS(=O)(=O)CC(=O)[O-] ZINC000698138649 954839203 /nfs/dbraw/zinc/83/92/03/954839203.db2.gz POQZDWJYBNNOGW-PSASIEDQSA-N 0 2 281.330 -1.697 10 0 CAAELN C[C@]1(CO)C[C@@H](O)C[N@H+]1CCS(=O)(=O)CC(=O)[O-] ZINC000698138649 954839214 /nfs/dbraw/zinc/83/92/14/954839214.db2.gz POQZDWJYBNNOGW-PSASIEDQSA-N 0 2 281.330 -1.697 10 0 CAAELN C[C@@]1(CO)C[C@H](O)C[N@@H+]1CCS(=O)(=O)CC(=O)[O-] ZINC000698138652 954839433 /nfs/dbraw/zinc/83/94/33/954839433.db2.gz POQZDWJYBNNOGW-WPRPVWTQSA-N 0 2 281.330 -1.697 10 0 CAAELN C[C@@]1(CO)C[C@H](O)C[N@H+]1CCS(=O)(=O)CC(=O)[O-] ZINC000698138652 954839444 /nfs/dbraw/zinc/83/94/44/954839444.db2.gz POQZDWJYBNNOGW-WPRPVWTQSA-N 0 2 281.330 -1.697 10 0 CAAELN C[N@@H+]1CCN(C(=O)c2cn(CC(=O)[O-])nn2)[C@@H](CO)C1 ZINC000703833243 954917223 /nfs/dbraw/zinc/91/72/23/954917223.db2.gz IMGMHPMEFGOKDW-MRVPVSSYSA-N 0 2 283.288 -1.889 10 0 CAAELN C[N@H+]1CCN(C(=O)c2cn(CC(=O)[O-])nn2)[C@@H](CO)C1 ZINC000703833243 954917231 /nfs/dbraw/zinc/91/72/31/954917231.db2.gz IMGMHPMEFGOKDW-MRVPVSSYSA-N 0 2 283.288 -1.889 10 0 CAAELN C[N@@H+]1CCN(C(=O)c2cn(CC(=O)[O-])nn2)[C@H](CO)C1 ZINC000703833244 954917702 /nfs/dbraw/zinc/91/77/02/954917702.db2.gz IMGMHPMEFGOKDW-QMMMGPOBSA-N 0 2 283.288 -1.889 10 0 CAAELN C[N@H+]1CCN(C(=O)c2cn(CC(=O)[O-])nn2)[C@H](CO)C1 ZINC000703833244 954917708 /nfs/dbraw/zinc/91/77/08/954917708.db2.gz IMGMHPMEFGOKDW-QMMMGPOBSA-N 0 2 283.288 -1.889 10 0 CAAELN CO[C@H](C(=O)[O-])C(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000713242597 955083794 /nfs/dbraw/zinc/08/37/94/955083794.db2.gz UVPQKUOIIRFNSI-BDAKNGLRSA-N 0 2 260.290 -1.077 10 0 CAAELN NC(=O)[C@@H]1CCC[N@@H+]1[C@H]1CCN(CC(=O)[O-])C1=O ZINC000694807057 968952700 /nfs/dbraw/zinc/95/27/00/968952700.db2.gz GFJULGABCMHXIC-YUMQZZPRSA-N 0 2 255.274 -1.378 10 0 CAAELN NC(=O)[C@@H]1CCC[N@H+]1[C@H]1CCN(CC(=O)[O-])C1=O ZINC000694807057 968952708 /nfs/dbraw/zinc/95/27/08/968952708.db2.gz GFJULGABCMHXIC-YUMQZZPRSA-N 0 2 255.274 -1.378 10 0 CAAELN CCNC(=O)C[N@H+](C)[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000694807576 968953583 /nfs/dbraw/zinc/95/35/83/968953583.db2.gz IZJLBMZRLFUSKK-MRVPVSSYSA-N 0 2 257.290 -1.260 10 0 CAAELN CCNC(=O)C[N@@H+](C)[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000694807576 968953589 /nfs/dbraw/zinc/95/35/89/968953589.db2.gz IZJLBMZRLFUSKK-MRVPVSSYSA-N 0 2 257.290 -1.260 10 0 CAAELN O=C([O-])CS(=O)(=O)CC[N@H+]1C[C@H](O)C[C@H]1CO ZINC000698212394 968971705 /nfs/dbraw/zinc/97/17/05/968971705.db2.gz OTGTZNPZDMBUFZ-JGVFFNPUSA-N 0 2 267.303 -2.087 10 0 CAAELN O=C([O-])CS(=O)(=O)CC[N@@H+]1C[C@H](O)C[C@H]1CO ZINC000698212394 968971714 /nfs/dbraw/zinc/97/17/14/968971714.db2.gz OTGTZNPZDMBUFZ-JGVFFNPUSA-N 0 2 267.303 -2.087 10 0 CAAELN O=C([O-])C[C@H]1C(=O)NCC[N@H+]1C[C@@H]1COCCO1 ZINC000690604822 976323660 /nfs/dbraw/zinc/32/36/60/976323660.db2.gz CIJFYWCFHKGAFS-BDAKNGLRSA-N 0 2 258.274 -1.323 10 0 CAAELN O=C([O-])C[C@H]1C(=O)NCC[N@@H+]1C[C@@H]1COCCO1 ZINC000690604822 976323672 /nfs/dbraw/zinc/32/36/72/976323672.db2.gz CIJFYWCFHKGAFS-BDAKNGLRSA-N 0 2 258.274 -1.323 10 0 CAAELN C[C@H](C(=O)N1CCO[C@@H](C(=O)[O-])C1)N1CC[NH2+]CC1=O ZINC000705736227 977290836 /nfs/dbraw/zinc/29/08/36/977290836.db2.gz HWMDLOFCDFFYEK-RKDXNWHRSA-N 0 2 285.300 -1.881 10 0 CAAELN C[C@@H](C(=O)NCCSCC(=O)[O-])N1CC[NH2+]CC1=O ZINC000705737104 977291225 /nfs/dbraw/zinc/29/12/25/977291225.db2.gz COAJSWGGYGYOLN-QMMMGPOBSA-N 0 2 289.357 -1.259 10 0 CAAELN CC[C@H](NC(=O)[C@@H](C)N1CC[NH2+]CC1=O)C(=O)[O-] ZINC000705752782 977291321 /nfs/dbraw/zinc/29/13/21/977291321.db2.gz MOBXXCIIVHFZDL-SFYZADRCSA-N 0 2 257.290 -1.214 10 0 CAAELN C[C@H](C(=O)N(C)[C@@H](C)C(=O)[O-])N1CC[NH2+]CC1=O ZINC000705752292 977291519 /nfs/dbraw/zinc/29/15/19/977291519.db2.gz KOYVOTLGDVVUBS-SFYZADRCSA-N 0 2 257.290 -1.262 10 0 CAAELN COC[C@@](C)(NC(=O)[C@@H](C)N1CC[NH2+]CC1=O)C(=O)[O-] ZINC000705754687 977291647 /nfs/dbraw/zinc/29/16/47/977291647.db2.gz KMVVVSQLSJXKOQ-PRHODGIISA-N 0 2 287.316 -1.587 10 0 CAAELN C[C@@H](C(=O)N[C@@H](C(=O)[O-])C1CC1)N1CC[NH2+]CC1=O ZINC000705776070 977292591 /nfs/dbraw/zinc/29/25/91/977292591.db2.gz WMLQCKXFRXWTBP-OIBJUYFYSA-N 0 2 269.301 -1.214 10 0 CAAELN CCC[C@H](NC(=O)CN1CC[NH2+]CC1=O)C(=O)[O-] ZINC000705886185 977299617 /nfs/dbraw/zinc/29/96/17/977299617.db2.gz HAOGJZIMNPRGHR-QMMMGPOBSA-N 0 2 257.290 -1.212 10 0 CAAELN COC[C@](C)(NC(=O)CN1CC[NH2+]CC1=O)C(=O)[O-] ZINC000705901520 977300584 /nfs/dbraw/zinc/30/05/84/977300584.db2.gz SUKOOVNJBURISQ-NSHDSACASA-N 0 2 273.289 -1.976 10 0 CAAELN O=C(CN1CC[NH2+]CC1=O)N[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000705916227 977302060 /nfs/dbraw/zinc/30/20/60/977302060.db2.gz CLTWVUDCDJSTFI-OCAPTIKFSA-N 0 2 255.274 -1.602 10 0 CAAELN O=C([O-])CC1(NC(=O)CN2CC[NH2+]CC2=O)CCC1 ZINC000705940402 977302217 /nfs/dbraw/zinc/30/22/17/977302217.db2.gz LKBCVRNKSKJKSZ-UHFFFAOYSA-N 0 2 269.301 -1.068 10 0 CAAELN O=C([O-])C1CCN(C(=O)CN2CC[NH2+]CC2=O)CC1 ZINC000705944628 977302947 /nfs/dbraw/zinc/30/29/47/977302947.db2.gz KAJVDJCCKLAUJD-UHFFFAOYSA-N 0 2 269.301 -1.259 10 0 CAAELN C[N@@H+]1CCO[C@@H](CNC(=O)Cn2[n-]c(=O)ccc2=O)C1 ZINC000194621678 529783102 /nfs/dbraw/zinc/78/31/02/529783102.db2.gz XUPDMQUZFYGJFD-VIFPVBQESA-N 0 2 282.300 -2.017 10 0 CAAELN C[N@H+]1CCO[C@@H](CNC(=O)Cn2[n-]c(=O)ccc2=O)C1 ZINC000194621678 529783103 /nfs/dbraw/zinc/78/31/03/529783103.db2.gz XUPDMQUZFYGJFD-VIFPVBQESA-N 0 2 282.300 -2.017 10 0 CAAELN O=c1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[nH]cc1-2 ZINC000100053662 185703541 /nfs/dbraw/zinc/70/35/41/185703541.db2.gz UKNHQPDCWMADJW-DAGMQNCNSA-N 0 2 268.229 -2.317 10 0 CAAELN O=C([O-])C(=O)N1CC[NH+]([C@@H]2CCCCNC2=O)CC1 ZINC000364042522 304025277 /nfs/dbraw/zinc/02/52/77/304025277.db2.gz FIJWIGCPNXHXDV-SECBINFHSA-N 0 2 269.301 -1.116 10 0 CAAELN [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000002391078 372762154 /nfs/dbraw/zinc/76/21/54/372762154.db2.gz VHOLZZKNEBBHTH-YUMQZZPRSA-N 0 2 284.272 -1.286 10 0 endogenous,in-man CAAELN O=C([O-])[C@@H]1CS[C@H]([C@@H](O)[C@H](O)[C@@H](O)CO)[NH2+]1 ZINC000003589528 372766611 /nfs/dbraw/zinc/76/66/11/372766611.db2.gz AGZXTDUDXXPCMJ-NEVCITSRSA-N 0 2 253.276 -2.823 10 0 CAAELN [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[P@@](=O)([O-])O ZINC000004096203 372767927 /nfs/dbraw/zinc/76/79/27/372767927.db2.gz YMJBYRVFGYXULK-DVKNGEFBSA-N 0 2 259.151 -3.138 10 0 in-vitro CAAELN [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[P@](=O)([O-])O ZINC000004096203 372767936 /nfs/dbraw/zinc/76/79/36/372767936.db2.gz YMJBYRVFGYXULK-DVKNGEFBSA-N 0 2 259.151 -3.138 10 0 in-vitro CAAELN C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000006183019 372776522 /nfs/dbraw/zinc/77/65/22/372776522.db2.gz GUBDMLZXXIDYSG-KVHXAGQOSA-N 0 2 267.303 -2.434 10 0 CAAELN O=C([O-])[C@@H]1CS[C@@H]([C@H](O)[C@H](O)[C@@H](O)CO)[NH2+]1 ZINC000032107333 372810303 /nfs/dbraw/zinc/81/03/03/372810303.db2.gz AGZXTDUDXXPCMJ-TYDWOXHJSA-N 0 2 253.276 -2.823 10 0 CAAELN O=C(N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)C(F)(F)F ZINC000065739838 372860118 /nfs/dbraw/zinc/86/01/18/372860118.db2.gz ZXNYUXIMAXVSFN-YDMGZANHSA-N 0 2 275.179 -2.535 10 0 in-vitro CAAELN O=S(=O)([O-])C[C@@H](O)C[N@@H+](CO)C(CO)CO ZINC000087491353 372881081 /nfs/dbraw/zinc/88/10/81/372881081.db2.gz VTQNJICAQCLYFD-ZETCQYMHSA-N 0 2 259.280 -3.160 10 0 CAAELN O=S(=O)([O-])C[C@@H](O)C[N@H+](CO)C(CO)CO ZINC000087491353 372881091 /nfs/dbraw/zinc/88/10/91/372881091.db2.gz VTQNJICAQCLYFD-ZETCQYMHSA-N 0 2 259.280 -3.160 10 0 CAAELN COC[C@@]1(C(=O)[O-])CCC[N@@H+]1CC(=O)NC(N)=O ZINC000591655207 373056627 /nfs/dbraw/zinc/05/66/27/373056627.db2.gz OZEYVPRSLANKNI-SNVBAGLBSA-N 0 2 259.262 -1.253 10 0 CAAELN COC[C@@]1(C(=O)[O-])CCC[N@H+]1CC(=O)NC(N)=O ZINC000591655207 373056632 /nfs/dbraw/zinc/05/66/32/373056632.db2.gz OZEYVPRSLANKNI-SNVBAGLBSA-N 0 2 259.262 -1.253 10 0 CAAELN O=C(N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O)C(F)(F)F ZINC000012342530 373222636 /nfs/dbraw/zinc/22/26/36/373222636.db2.gz ZXNYUXIMAXVSFN-RDQKPOQOSA-N 0 2 275.179 -2.535 10 0 CAAELN [NH3+][C@@H]1[C@@H](O[P@@](=O)([O-])O)O[C@H](CO)[C@H](O)[C@H]1O ZINC000012503060 373354727 /nfs/dbraw/zinc/35/47/27/373354727.db2.gz YMJBYRVFGYXULK-QBFJYBIGSA-N 0 2 259.151 -3.138 10 0 CAAELN [NH3+][C@@H]1[C@@H](O[P@](=O)([O-])O)O[C@H](CO)[C@H](O)[C@H]1O ZINC000012503060 373354734 /nfs/dbraw/zinc/35/47/34/373354734.db2.gz YMJBYRVFGYXULK-QBFJYBIGSA-N 0 2 259.151 -3.138 10 0 CAAELN [NH3+][C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P@@](=O)([O-])O ZINC000035924159 373714607 /nfs/dbraw/zinc/71/46/07/373714607.db2.gz YMJBYRVFGYXULK-AIECOIEWSA-N 0 2 259.151 -3.138 10 0 in-vitro CAAELN [NH3+][C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P@](=O)([O-])O ZINC000035924159 373714613 /nfs/dbraw/zinc/71/46/13/373714613.db2.gz YMJBYRVFGYXULK-AIECOIEWSA-N 0 2 259.151 -3.138 10 0 in-vitro CAAELN O=c1cc(O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000102219759 374016942 /nfs/dbraw/zinc/01/69/42/374016942.db2.gz IIBRCFNAIIZNOC-YXZULKJRSA-N 0 2 260.202 -3.146 10 0 CAAELN [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O[P@@](=O)([O-])O ZINC000077293101 374074113 /nfs/dbraw/zinc/07/41/13/374074113.db2.gz YMJBYRVFGYXULK-YDMGZANHSA-N 0 2 259.151 -3.138 10 0 in-vitro CAAELN [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O[P@](=O)([O-])O ZINC000077293101 374074119 /nfs/dbraw/zinc/07/41/19/374074119.db2.gz YMJBYRVFGYXULK-YDMGZANHSA-N 0 2 259.151 -3.138 10 0 in-vitro CAAELN O=S1(=O)C[C@H]2NC(=S)NS(=O)(=O)[C@H]2C1 ZINC000004226925 374147409 /nfs/dbraw/zinc/14/74/09/374147409.db2.gz MOYTUNLCXABLSG-DMTCNVIQSA-N 0 2 256.330 -2.041 10 0 CAAELN C[C@@H]1CC(=O)NCCN1C(=O)Cn1[nH]c(=O)ccc1=O ZINC000377887308 252206664 /nfs/dbraw/zinc/20/66/64/252206664.db2.gz JNJJRLFEYRNOMZ-MRVPVSSYSA-N 0 2 280.284 -1.314 10 0 CAAELN O=C([O-])[C@@H]1CS[C@@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[NH2+]1 ZINC000005192160 170075527 /nfs/dbraw/zinc/07/55/27/170075527.db2.gz JEPVUMTVFPQKQE-WQJFPXAQSA-N 0 2 283.302 -3.462 10 0 CAAELN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1S ZINC000006090956 170175209 /nfs/dbraw/zinc/17/52/09/170175209.db2.gz NYTIUBZWEKOZRY-HBPOCXIASA-N 0 2 260.271 -1.534 10 0 in-vitro CAAELN O=C(CCc1n[nH]c(=O)[nH]c1=O)N1CCOCC1 ZINC000008655626 170344449 /nfs/dbraw/zinc/34/44/49/170344449.db2.gz VZLJDADYRYXADN-UHFFFAOYSA-N 0 2 254.246 -1.750 10 0 CAAELN O=C(Cn1cncn1)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000020258433 171114202 /nfs/dbraw/zinc/11/42/02/171114202.db2.gz UXDZNJMIIWVKAQ-MRVPVSSYSA-N 0 2 264.245 -1.187 10 0 CAAELN O=C(Cn1cncn1)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000020258433 171114205 /nfs/dbraw/zinc/11/42/05/171114205.db2.gz UXDZNJMIIWVKAQ-MRVPVSSYSA-N 0 2 264.245 -1.187 10 0 CAAELN COC(=O)CN(C)C(=O)Cn1[nH]c(=O)ccc1=O ZINC000035163167 172024129 /nfs/dbraw/zinc/02/41/29/172024129.db2.gz IYWKRWKGODQPGY-UHFFFAOYSA-N 0 2 255.230 -1.420 10 0 CAAELN O=C(Cn1[nH]c(=O)ccc1=O)N1CCC(O)CC1 ZINC000035187542 172042444 /nfs/dbraw/zinc/04/24/44/172042444.db2.gz TYMWMMRHBDCTQQ-UHFFFAOYSA-N 0 2 253.258 -1.068 10 0 CAAELN Cn1cc(S(=O)(=O)N2CC[NH+](CC(=O)[O-])CC2)cn1 ZINC000035680418 172351462 /nfs/dbraw/zinc/35/14/62/172351462.db2.gz DMXIFDVIWVQGRX-UHFFFAOYSA-N 0 2 288.329 -1.189 10 0 CAAELN CN(C)C(=O)C[NH+]1CCN(C(=O)/C=C/C(=O)[O-])CC1 ZINC000037827798 173785412 /nfs/dbraw/zinc/78/54/12/173785412.db2.gz NJOXILAEYFDELF-ONEGZZNKSA-N 0 2 269.301 -1.140 10 0 CAAELN O=C([O-])[C@@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@@H](O)CO)[NH2+]1 ZINC000044171251 175148694 /nfs/dbraw/zinc/14/86/94/175148694.db2.gz AGZXTDUDXXPCMJ-ZYNSJIGGSA-N 0 2 253.276 -2.823 10 0 CAAELN [NH3+]CC(=O)N[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@H](O)[C@H]1O ZINC000004096219 303367187 /nfs/dbraw/zinc/36/71/87/303367187.db2.gz OBQMLSFOUZUIOB-VYNVVFCLSA-N 0 2 286.177 -3.383 10 0 CAAELN [NH3+]CC(=O)N[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@H](O)[C@H]1O ZINC000004096219 303367190 /nfs/dbraw/zinc/36/71/90/303367190.db2.gz OBQMLSFOUZUIOB-VYNVVFCLSA-N 0 2 286.177 -3.383 10 0 CAAELN [NH3+]CC(=O)N[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000004096220 303367386 /nfs/dbraw/zinc/36/73/86/303367386.db2.gz OBQMLSFOUZUIOB-SHUUEZRQSA-N 0 2 286.177 -3.383 10 0 endogenous,in-man CAAELN [NH3+]CC(=O)N[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000004096220 303367387 /nfs/dbraw/zinc/36/73/87/303367387.db2.gz OBQMLSFOUZUIOB-SHUUEZRQSA-N 0 2 286.177 -3.383 10 0 endogenous,in-man CAAELN C[C@H]1C(=O)NCCN1C(=O)Cn1[nH]c(=O)ccc1=O ZINC000105324844 526205828 /nfs/dbraw/zinc/20/58/28/526205828.db2.gz LUONMADZGLMCNX-ZETCQYMHSA-N 0 2 266.257 -2.117 10 0 CAAELN NC(=O)C[NH+](CC(N)=O)C[C@@H]1CC[C@@H](C(=O)[O-])O1 ZINC000061807907 526880026 /nfs/dbraw/zinc/88/00/26/526880026.db2.gz IXVPVQCSOGAKJP-BQBZGAKWSA-N 0 2 259.262 -2.109 10 0 CAAELN NC(=O)C[NH+](CC(N)=O)C[C@H]1CC[C@@H](C(=O)[O-])O1 ZINC000061807911 526880288 /nfs/dbraw/zinc/88/02/88/526880288.db2.gz IXVPVQCSOGAKJP-RQJHMYQMSA-N 0 2 259.262 -2.109 10 0 CAAELN NC(=O)C[NH+](CC(N)=O)C[C@@H]1CC[C@H](C(=O)[O-])O1 ZINC000061807905 526880579 /nfs/dbraw/zinc/88/05/79/526880579.db2.gz IXVPVQCSOGAKJP-NKWVEPMBSA-N 0 2 259.262 -2.109 10 0 CAAELN NC(=O)CN(CC(N)=O)c1ccc(C(=O)[O-])c[nH+]1 ZINC000061809163 526880737 /nfs/dbraw/zinc/88/07/37/526880737.db2.gz BSHIVMNNXMXMTQ-UHFFFAOYSA-N 0 2 252.230 -1.443 10 0 CAAELN O=C(Cn1[nH]c(=O)ccc1=O)N1CCC[C@H](CO)C1 ZINC000036202824 527348888 /nfs/dbraw/zinc/34/88/88/527348888.db2.gz HYXLGUHRRONMJR-VIFPVBQESA-N 0 2 267.285 -1.233 10 0 CAAELN CCC[C@@H](O)CNC(=O)Cn1[nH]c(=O)ccc1=O ZINC000164423636 529029965 /nfs/dbraw/zinc/02/99/65/529029965.db2.gz MBPGHOAHCVZEQL-MRVPVSSYSA-N 0 2 255.274 -1.186 10 0 CAAELN [NH3+][C@H]1[C@@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[P@@](=O)([O-])O ZINC000003869945 560190607 /nfs/dbraw/zinc/19/06/07/560190607.db2.gz YMJBYRVFGYXULK-XKTQNOIPSA-N 0 2 259.151 -3.138 10 0 in-vitro,metabolite CAAELN [NH3+][C@H]1[C@@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[P@](=O)([O-])O ZINC000003869945 560190609 /nfs/dbraw/zinc/19/06/09/560190609.db2.gz YMJBYRVFGYXULK-XKTQNOIPSA-N 0 2 259.151 -3.138 10 0 in-vitro,metabolite CAAELN [NH3+][C@H]1[C@@H](O)[C@H](O)[C@@H](CO[P@@](=O)([O-])O)O[C@@H]1O ZINC000013551955 560219841 /nfs/dbraw/zinc/21/98/41/560219841.db2.gz XHMJOUIAFHJHBW-RXRWUWDJSA-N 0 2 259.151 -3.138 10 0 in-vitro CAAELN [NH3+][C@H]1[C@@H](O)[C@H](O)[C@@H](CO[P@](=O)([O-])O)O[C@@H]1O ZINC000013551955 560219843 /nfs/dbraw/zinc/21/98/43/560219843.db2.gz XHMJOUIAFHJHBW-RXRWUWDJSA-N 0 2 259.151 -3.138 10 0 in-vitro CAAELN [NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000013541400 571703698 /nfs/dbraw/zinc/70/36/98/571703698.db2.gz HKTRDWYCAUTRRL-YUMQZZPRSA-N 0 2 284.272 -1.286 10 0 endogenous,in-man CAAELN [NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000013541400 571703703 /nfs/dbraw/zinc/70/37/03/571703703.db2.gz HKTRDWYCAUTRRL-YUMQZZPRSA-N 0 2 284.272 -1.286 10 0 endogenous,in-man CAAELN [NH3+][C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000033995506 571748619 /nfs/dbraw/zinc/74/86/19/571748619.db2.gz HKTRDWYCAUTRRL-HTQZYQBOSA-N 0 2 284.272 -1.286 10 0 endogenous,in-man CAAELN [NH3+][C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000033995506 571748622 /nfs/dbraw/zinc/74/86/22/571748622.db2.gz HKTRDWYCAUTRRL-HTQZYQBOSA-N 0 2 284.272 -1.286 10 0 endogenous,in-man CAAELN [NH3+][C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000033995175 571748651 /nfs/dbraw/zinc/74/86/51/571748651.db2.gz MDCTVRUPVLZSPG-RQJHMYQMSA-N 0 2 270.245 -1.676 10 0 endogenous,in-man CAAELN [NH3+][C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000033995177 571748944 /nfs/dbraw/zinc/74/89/44/571748944.db2.gz MDCTVRUPVLZSPG-RNFRBKRXSA-N 0 2 270.245 -1.676 10 0 endogenous,in-man CAAELN O=C([O-])Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c[nH+]1 ZINC000030725535 571742201 /nfs/dbraw/zinc/74/22/01/571742201.db2.gz AHPWEWASPTZMEK-PEBGCTIMSA-N 0 2 258.230 -1.878 10 0 endogenous,in-man CAAELN [NH3+][C@H](CC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-])C(=O)[O-] ZINC000035146937 574414305 /nfs/dbraw/zinc/41/43/05/574414305.db2.gz KABYBYFUSGXITA-RNFRBKRXSA-N 0 2 270.245 -1.676 10 0 endogenous,in-vitro CAAELN [NH3+][C@H](CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-] ZINC000035146937 574414306 /nfs/dbraw/zinc/41/43/06/574414306.db2.gz KABYBYFUSGXITA-RNFRBKRXSA-N 0 2 270.245 -1.676 10 0 endogenous,in-vitro CAAELN [NH3+][C@H](CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-])C(=O)[O-] ZINC000035146935 574414323 /nfs/dbraw/zinc/41/43/23/574414323.db2.gz KABYBYFUSGXITA-RQJHMYQMSA-N 0 2 270.245 -1.676 10 0 endogenous,in-vitro CAAELN [NH3+][C@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-] ZINC000035146935 574414324 /nfs/dbraw/zinc/41/43/24/574414324.db2.gz KABYBYFUSGXITA-RQJHMYQMSA-N 0 2 270.245 -1.676 10 0 endogenous,in-vitro CAAELN [NH3+][C@H](CCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-])C(=O)[O-] ZINC000037246795 574414392 /nfs/dbraw/zinc/41/43/92/574414392.db2.gz PXVCMZCJAUJLJP-HTQZYQBOSA-N 0 2 284.272 -1.286 10 0 endogenous,in-vitro CAAELN [NH3+][C@H](CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-] ZINC000037246795 574414393 /nfs/dbraw/zinc/41/43/93/574414393.db2.gz PXVCMZCJAUJLJP-HTQZYQBOSA-N 0 2 284.272 -1.286 10 0 endogenous,in-vitro CAAELN C[C@H](C(=O)NC(C)(C)C(=O)[O-])N1CC[NH2+]CC1=O ZINC000705755407 977291633 /nfs/dbraw/zinc/29/16/33/977291633.db2.gz WAROIVNQMOGAAN-SSDOTTSWSA-N 0 2 257.290 -1.214 10 0 CAAELN CC[C@@](C)(NC(=O)CN1CC[NH2+]CC1=O)C(=O)[O-] ZINC000705887914 977299817 /nfs/dbraw/zinc/29/98/17/977299817.db2.gz OFZZTYASXAAEBQ-LLVKDONJSA-N 0 2 257.290 -1.212 10 0 CAAELN CC(C)(CC(=O)[O-])NC(=O)CN1CC[NH2+]CC1=O ZINC000706673975 977358141 /nfs/dbraw/zinc/35/81/41/977358141.db2.gz LGMMSQJUTDBCIU-UHFFFAOYSA-N 0 2 257.290 -1.212 10 0 CAAELN O=C([O-])CN1CC[C@@H]([N@H+]2CCNC(=O)CC2)C1=O ZINC000694807085 954795723 /nfs/dbraw/zinc/79/57/23/954795723.db2.gz GQKJNFAGXLRAPW-MRVPVSSYSA-N 0 2 255.274 -1.506 10 0 CAAELN O=C([O-])CN1CC[C@@H]([N@@H+]2CCNC(=O)CC2)C1=O ZINC000694807085 954795711 /nfs/dbraw/zinc/79/57/11/954795711.db2.gz GQKJNFAGXLRAPW-MRVPVSSYSA-N 0 2 255.274 -1.506 10 0 CAAELN C[C@]1(CO)C[C@H](O)C[N@@H+]1CCS(=O)(=O)CC(=O)[O-] ZINC000698138651 954838994 /nfs/dbraw/zinc/83/89/94/954838994.db2.gz POQZDWJYBNNOGW-WCBMZHEXSA-N 0 2 281.330 -1.697 10 0 CAAELN C[C@]1(CO)C[C@H](O)C[N@H+]1CCS(=O)(=O)CC(=O)[O-] ZINC000698138651 954839006 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CC[C@@H](NC(=O)[C@@H](C)N1CC[NH2+]CC1=O)C(=O)[O-] ZINC000705752776 977291690 /nfs/dbraw/zinc/29/16/90/977291690.db2.gz MOBXXCIIVHFZDL-HTQZYQBOSA-N 0 2 257.290 -1.214 10 0 CAAELN C[C@H](C(=O)N[C@H](C(=O)[O-])C1CC1)N1CC[NH2+]CC1=O ZINC000705776073 977292239 /nfs/dbraw/zinc/29/22/39/977292239.db2.gz WMLQCKXFRXWTBP-XCBNKYQSSA-N 0 2 269.301 -1.214 10 0 CAAELN O=C(CN1CC[NH2+]CC1=O)N[C@H]1CCC[C@H]1C(=O)[O-] ZINC000705939912 977301562 /nfs/dbraw/zinc/30/15/62/977301562.db2.gz JDJMLHJUTODZBI-BDAKNGLRSA-N 0 2 269.301 -1.212 10 0 CAAELN O=C(CN1CC[NH2+]CC1=O)N[C@@H](C(=O)[O-])C1CC1 ZINC000705933520 977302201 /nfs/dbraw/zinc/30/22/01/977302201.db2.gz LWLUFLXFPOFJLP-SNVBAGLBSA-N 0 2 255.274 -1.602 10 0 CAAELN O=C(CN1CC[NH2+]CC1=O)N[C@@]1(C(=O)[O-])CCOC1 ZINC000705977555 977304677 /nfs/dbraw/zinc/30/46/77/977304677.db2.gz AIZSPVGDDAICFE-NSHDSACASA-N 0 2 271.273 -2.222 10 0 CAAELN C[C@H](C(=O)NC1(CC(=O)[O-])CC1)N1CC[NH2+]CC1=O ZINC000706609384 977355991 /nfs/dbraw/zinc/35/59/91/977355991.db2.gz URTXEPCXNHPWDZ-MRVPVSSYSA-N 0 2 269.301 -1.070 10 0 CAAELN O=C(CN1CC[NH2+]CC1=O)NC[C@H]1[C@@H](C(=O)[O-])C1(F)F ZINC000714799679 977678325 /nfs/dbraw/zinc/67/83/25/977678325.db2.gz YDDUIMOAKNHZMG-RCOVLWMOSA-N 0 2 291.254 -1.500 10 0 CAAELN C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000095921628 185031667 /nfs/dbraw/zinc/03/16/67/185031667.db2.gz GUBDMLZXXIDYSG-OKLSXTTOSA-N 0 2 267.303 -2.434 10 0 CAAELN CC[C@H](O)CCNC(=O)Cn1[nH]c(=O)ccc1=O ZINC000164421461 529691548 /nfs/dbraw/zinc/69/15/48/529691548.db2.gz CKHGJSWDBFJSJE-QMMMGPOBSA-N 0 2 255.274 -1.186 10 0 CAAELN C[N@@H+]1CCO[C@H](CNC(=O)Cn2[n-]c(=O)ccc2=O)C1 ZINC000194621664 529789043 /nfs/dbraw/zinc/78/90/43/529789043.db2.gz XUPDMQUZFYGJFD-SECBINFHSA-N 0 2 282.300 -2.017 10 0 CAAELN C[N@H+]1CCO[C@H](CNC(=O)Cn2[n-]c(=O)ccc2=O)C1 ZINC000194621664 529789044 /nfs/dbraw/zinc/78/90/44/529789044.db2.gz XUPDMQUZFYGJFD-SECBINFHSA-N 0 2 282.300 -2.017 10 0 CAAELN O=c1[nH]c(F)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000016957502 372795892 /nfs/dbraw/zinc/79/58/92/372795892.db2.gz RHLSRGWIGPHHJW-ICKFSKTQSA-N 0 2 286.219 -2.130 10 0 CAAELN [NH3+][C@@H]1[C@@H](O[P@@](=O)([O-])O)O[C@@H](CO)[C@H](O)[C@H]1O ZINC000053684174 372847142 /nfs/dbraw/zinc/84/71/42/372847142.db2.gz YMJBYRVFGYXULK-GKFJPSPNSA-N 0 2 259.151 -3.138 10 0 in-vivo CAAELN [NH3+][C@@H]1[C@@H](O[P@](=O)([O-])O)O[C@@H](CO)[C@H](O)[C@H]1O ZINC000053684174 372847149 /nfs/dbraw/zinc/84/71/49/372847149.db2.gz YMJBYRVFGYXULK-GKFJPSPNSA-N 0 2 259.151 -3.138 10 0 in-vivo CAAELN O=c1[nH]c(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000044019248 372892627 /nfs/dbraw/zinc/89/26/27/372892627.db2.gz RHLSRGWIGPHHJW-GFRUICAKSA-N 0 2 286.219 -2.130 10 0 CAAELN C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000044168770 372908789 /nfs/dbraw/zinc/90/87/89/372908789.db2.gz IAVNYMSORSDNKV-HLUDCIRASA-N 0 2 281.330 -2.044 10 0 CAAELN [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[P@@](=O)([O-])O ZINC000396030355 372909982 /nfs/dbraw/zinc/90/99/82/372909982.db2.gz YMJBYRVFGYXULK-RUTHBDMASA-N 0 2 259.151 -3.138 10 0 CAAELN [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[P@](=O)([O-])O ZINC000396030355 372909988 /nfs/dbraw/zinc/90/99/88/372909988.db2.gz YMJBYRVFGYXULK-RUTHBDMASA-N 0 2 259.151 -3.138 10 0 CAAELN O=c1ccn([C@H]2C[C@H](O)[C@@H](C(O)(F)F)O2)c(=O)[nH]1 ZINC000113806830 372915019 /nfs/dbraw/zinc/91/50/19/372915019.db2.gz DGVFFRFCTNNUCI-JHYUDYDFSA-N 0 2 264.184 -1.230 10 0 CAAELN COC[C@]1(C(=O)[O-])CCC[N@@H+]1CC(=O)NC(N)=O ZINC000591655206 373056970 /nfs/dbraw/zinc/05/69/70/373056970.db2.gz OZEYVPRSLANKNI-JTQLQIEISA-N 0 2 259.262 -1.253 10 0 CAAELN COC[C@]1(C(=O)[O-])CCC[N@H+]1CC(=O)NC(N)=O ZINC000591655206 373056978 /nfs/dbraw/zinc/05/69/78/373056978.db2.gz OZEYVPRSLANKNI-JTQLQIEISA-N 0 2 259.262 -1.253 10 0 CAAELN CCOC(=O)C=c1[nH]c(=O)c(=CC(=O)OCC)[nH]c1=O ZINC000032105124 373135988 /nfs/dbraw/zinc/13/59/88/373135988.db2.gz RMHOZEABZCOSAQ-SFECMWDFSA-N 0 2 282.252 -1.837 10 0 CAAELN [NH3+][C@@H]1[C@@H](O)O[C@@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000616584052 373191844 /nfs/dbraw/zinc/19/18/44/373191844.db2.gz XHMJOUIAFHJHBW-QYESYBIKSA-N 0 2 259.151 -3.138 10 0 CAAELN [NH3+][C@@H]1[C@@H](O)O[C@@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000616584052 373191852 /nfs/dbraw/zinc/19/18/52/373191852.db2.gz XHMJOUIAFHJHBW-QYESYBIKSA-N 0 2 259.151 -3.138 10 0 CAAELN C[N@H+]1CCOC[C@@H]1CNC(=O)[C@H]1C[NH2+]CCOC1 ZINC000638610120 373443601 /nfs/dbraw/zinc/44/36/01/373443601.db2.gz IOTBFODTXBHKKX-QWRGUYRKSA-N 0 2 257.334 -1.331 10 0 CAAELN O=C(Cn1[nH]c(=O)ccc1=O)N[C@@H]1CCc2n[nH]cc2C1 ZINC000135504086 373669045 /nfs/dbraw/zinc/66/90/45/373669045.db2.gz LHGMGBNHIWKIAC-SECBINFHSA-N 0 2 289.295 -1.067 10 0 CAAELN [NH3+][C@@H]1[C@H](O)O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@@H]1O ZINC000003869797 374143075 /nfs/dbraw/zinc/14/30/75/374143075.db2.gz XHMJOUIAFHJHBW-AIECOIEWSA-N 0 2 259.151 -3.138 10 0 CAAELN [NH3+][C@@H]1[C@H](O)O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@@H]1O ZINC000003869797 374143078 /nfs/dbraw/zinc/14/30/78/374143078.db2.gz XHMJOUIAFHJHBW-AIECOIEWSA-N 0 2 259.151 -3.138 10 0 CAAELN O=C([O-])[C@H]1CS[C@H]([C@H](O)[C@H](O)[C@@H](O)CO)[NH2+]1 ZINC000017211410 304202499 /nfs/dbraw/zinc/20/24/99/304202499.db2.gz AGZXTDUDXXPCMJ-IECVIRLLSA-N 0 2 253.276 -2.823 10 0 CAAELN O=C([O-])[C@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[NH2+]1 ZINC000005191888 170075510 /nfs/dbraw/zinc/07/55/10/170075510.db2.gz JEPVUMTVFPQKQE-ICCZOJKTSA-N 0 2 283.302 -3.462 10 0 CAAELN CC[C@H]([NH3+])C(=O)N(CC(=O)[O-])C(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000005598951 170118374 /nfs/dbraw/zinc/11/83/74/170118374.db2.gz SPLUHYDIQKURQW-BQBZGAKWSA-N 0 2 289.288 -1.644 10 0 CAAELN O=C(Cn1[nH]c(=O)ccc1=O)N1CCC[C@@H](O)C1 ZINC000035187139 172041096 /nfs/dbraw/zinc/04/10/96/172041096.db2.gz PGEUXKJYQHTGBT-MRVPVSSYSA-N 0 2 253.258 -1.068 10 0 CAAELN C[N@H+](CC(=O)[O-])CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000035304557 172118354 /nfs/dbraw/zinc/11/83/54/172118354.db2.gz MQKWHLMQSDRDOH-QMMMGPOBSA-N 0 2 257.290 -1.273 10 0 CAAELN C[N@@H+](CC(=O)[O-])CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000035304557 172118356 /nfs/dbraw/zinc/11/83/56/172118356.db2.gz MQKWHLMQSDRDOH-QMMMGPOBSA-N 0 2 257.290 -1.273 10 0 CAAELN CN(CC(=O)NC1CC1)C(=O)C[N@H+](C)CC(=O)[O-] ZINC000035305548 172120030 /nfs/dbraw/zinc/12/00/30/172120030.db2.gz ZSJMXFYPEDWQTD-UHFFFAOYSA-N 0 2 257.290 -1.260 10 0 CAAELN CN(CC(=O)NC1CC1)C(=O)C[N@@H+](C)CC(=O)[O-] ZINC000035305548 172120033 /nfs/dbraw/zinc/12/00/33/172120033.db2.gz ZSJMXFYPEDWQTD-UHFFFAOYSA-N 0 2 257.290 -1.260 10 0 CAAELN C[C@@H](NC(N)=O)C(=O)N1CC[NH+](CC(=O)[O-])CC1 ZINC000035679942 172350536 /nfs/dbraw/zinc/35/05/36/172350536.db2.gz BMCDALKCTNWIQS-SSDOTTSWSA-N 0 2 258.278 -1.728 10 0 CAAELN Cn1cc[nH+]c1CNC(=O)NC(=O)COCC(=O)[O-] ZINC000071276365 176107473 /nfs/dbraw/zinc/10/74/73/176107473.db2.gz VQXQSWQVDQPPQD-UHFFFAOYSA-N 0 2 270.245 -1.153 10 0 CAAELN C[C@H]1C(=O)NCCCN1C(=O)Cn1[nH]c(=O)ccc1=O ZINC000188909413 230205241 /nfs/dbraw/zinc/20/52/41/230205241.db2.gz TYTZMESPHZCUKH-QMMMGPOBSA-N 0 2 280.284 -1.726 10 0 CAAELN [NH3+]CC(=O)N[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@@H]1O ZINC000003869333 303367306 /nfs/dbraw/zinc/36/73/06/303367306.db2.gz OBQMLSFOUZUIOB-XYXSHXKPSA-N 0 2 286.177 -3.383 10 0 in-vitro CAAELN [NH3+]CC(=O)N[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@@H]1O ZINC000003869333 303367309 /nfs/dbraw/zinc/36/73/09/303367309.db2.gz OBQMLSFOUZUIOB-XYXSHXKPSA-N 0 2 286.177 -3.383 10 0 in-vitro CAAELN COCC[N@H+](CC(=O)[O-])CC(=O)N1CCOC1=O ZINC000049607402 523665345 /nfs/dbraw/zinc/66/53/45/523665345.db2.gz JXKSRBXVRIHPAC-UHFFFAOYSA-N 0 2 260.246 -1.002 10 0 CAAELN COCC[N@@H+](CC(=O)[O-])CC(=O)N1CCOC1=O ZINC000049607402 523665353 /nfs/dbraw/zinc/66/53/53/523665353.db2.gz JXKSRBXVRIHPAC-UHFFFAOYSA-N 0 2 260.246 -1.002 10 0 CAAELN NC(=O)CN(CC(N)=O)c1[nH+]cccc1C(=O)[O-] ZINC000061809165 526880261 /nfs/dbraw/zinc/88/02/61/526880261.db2.gz BAMMMZPBNDEGPO-UHFFFAOYSA-N 0 2 252.230 -1.443 10 0 CAAELN CCC[C@H](O)CNC(=O)Cn1[nH]c(=O)ccc1=O ZINC000164423527 528251400 /nfs/dbraw/zinc/25/14/00/528251400.db2.gz MBPGHOAHCVZEQL-QMMMGPOBSA-N 0 2 255.274 -1.186 10 0 CAAELN [NH3+][C@@H]1[C@@H](O)[C@H](O)O[C@H](CO[P@@](=O)([O-])O)[C@H]1O ZINC000004102410 560196965 /nfs/dbraw/zinc/19/69/65/560196965.db2.gz FNLHPZUNSZDBLN-AIECOIEWSA-N 0 2 259.151 -3.138 10 0 in-vitro CAAELN [NH3+][C@@H]1[C@@H](O)[C@H](O)O[C@H](CO[P@](=O)([O-])O)[C@H]1O ZINC000004102410 560196966 /nfs/dbraw/zinc/19/69/66/560196966.db2.gz FNLHPZUNSZDBLN-AIECOIEWSA-N 0 2 259.151 -3.138 10 0 in-vitro CAAELN [NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000013545026 571703544 /nfs/dbraw/zinc/70/35/44/571703544.db2.gz HSPSXROIMXIJQW-BQBZGAKWSA-N 0 2 270.245 -1.676 10 0 endogenous,in-man CAAELN [NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000013545026 571703549 /nfs/dbraw/zinc/70/35/49/571703549.db2.gz HSPSXROIMXIJQW-BQBZGAKWSA-N 0 2 270.245 -1.676 10 0 endogenous,in-man CAAELN [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000033995176 571748577 /nfs/dbraw/zinc/74/85/77/571748577.db2.gz MDCTVRUPVLZSPG-NKWVEPMBSA-N 0 2 270.245 -1.676 10 0 endogenous,in-man CAAELN [NH3+][C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000033995505 571749032 /nfs/dbraw/zinc/74/90/32/571749032.db2.gz HKTRDWYCAUTRRL-SFYZADRCSA-N 0 2 284.272 -1.286 10 0 endogenous,in-man CAAELN [NH3+][C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000033995505 571749037 /nfs/dbraw/zinc/74/90/37/571749037.db2.gz HKTRDWYCAUTRRL-SFYZADRCSA-N 0 2 284.272 -1.286 10 0 endogenous,in-man CAAELN [NH3+][C@@H](CC(=O)[O-])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000034349843 571751706 /nfs/dbraw/zinc/75/17/06/571751706.db2.gz HSPSXROIMXIJQW-NKWVEPMBSA-N 0 2 270.245 -1.676 10 0 endogenous,in-man CAAELN [NH3+][C@@H](CC(=O)[O-])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000034349843 571751710 /nfs/dbraw/zinc/75/17/10/571751710.db2.gz HSPSXROIMXIJQW-NKWVEPMBSA-N 0 2 270.245 -1.676 10 0 endogenous,in-man CAAELN Nc1c[nH+]cn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000004096090 571684923 /nfs/dbraw/zinc/68/49/23/571684923.db2.gz PDACUKOKVHBVHJ-XVFCMESISA-N 0 2 295.188 -1.806 10 0 endogenous,in-man CAAELN Nc1c[nH+]cn1[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000004096090 571684926 /nfs/dbraw/zinc/68/49/26/571684926.db2.gz PDACUKOKVHBVHJ-XVFCMESISA-N 0 2 295.188 -1.806 10 0 endogenous,in-man CAAELN [NH3+][C@H](CCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-])C(=O)[O-] ZINC000036458231 574414328 /nfs/dbraw/zinc/41/43/28/574414328.db2.gz PXVCMZCJAUJLJP-SFYZADRCSA-N 0 2 284.272 -1.286 10 0 endogenous,in-vitro CAAELN [NH3+][C@H](CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-] ZINC000036458231 574414329 /nfs/dbraw/zinc/41/43/29/574414329.db2.gz PXVCMZCJAUJLJP-SFYZADRCSA-N 0 2 284.272 -1.286 10 0 endogenous,in-vitro CAAELN [NH3+][C@@H](CCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-])C(=O)[O-] ZINC000037246792 574414388 /nfs/dbraw/zinc/41/43/88/574414388.db2.gz PXVCMZCJAUJLJP-JGVFFNPUSA-N 0 2 284.272 -1.286 10 0 endogenous,in-vitro CAAELN [NH3+][C@@H](CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-] ZINC000037246792 574414389 /nfs/dbraw/zinc/41/43/89/574414389.db2.gz PXVCMZCJAUJLJP-JGVFFNPUSA-N 0 2 284.272 -1.286 10 0 endogenous,in-vitro CAAELN