smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc2[n-]c(N3CCOCC3)nc(=O)c2s1 ZINC000072417620 136481312 /nfs/dbraw/zinc/48/13/12/136481312.db2.gz VJOJVLSIAIPCHC-UHFFFAOYSA-N -1 3 253.287 -0.202 10 0 CBAEHM Cc1noc(C)c1S(=O)(=O)[N-]C[C@H]1CN(C)CCO1 ZINC000074773756 351663516 /nfs/dbraw/zinc/66/35/16/351663516.db2.gz DDQFPDRPKPPQID-JTQLQIEISA-N -1 3 289.357 -0.100 10 0 CBAEHM O=C(NC[C@@H](O)CN1CCOCC1)c1ccccc1[O-] ZINC000129114520 351868947 /nfs/dbraw/zinc/86/89/47/351868947.db2.gz FTYSMMMBHODCGS-LLVKDONJSA-N -1 3 280.324 -0.185 10 0 CBAEHM COCC(=O)NC1CN(C(=O)c2ccc3n[n-]nc3c2)C1 ZINC000186315089 352126851 /nfs/dbraw/zinc/12/68/51/352126851.db2.gz NRAZRNNVNFWDJO-UHFFFAOYSA-N -1 3 289.295 -0.455 10 0 CBAEHM CCc1cc(=O)[n-]c(CN2C[C@@H](O)C[C@@H]2CO)n1 ZINC000185168533 352116060 /nfs/dbraw/zinc/11/60/60/352116060.db2.gz QLDJZHDSUCKIAF-ZJUUUORDSA-N -1 3 253.302 -0.328 10 0 CBAEHM COCC(=O)NC1CN(C(=O)c2cccc([O-])c2)C1 ZINC000189177084 352164952 /nfs/dbraw/zinc/16/49/52/352164952.db2.gz SQOPULOUAWKMNI-UHFFFAOYSA-N -1 3 264.281 -0.021 10 0 CBAEHM Cc1nc(S(=O)(=O)[N-][C@H]2CCC(=O)N[C@@H]2C)cn1C ZINC000282456023 352606166 /nfs/dbraw/zinc/60/61/66/352606166.db2.gz HNXUFKJAKJMURO-APPZFPTMSA-N -1 3 286.357 -0.326 10 0 CBAEHM C[C@@H]1CN(S(=O)(=O)c2ncc[n-]2)C[C@@H]1N(C)C ZINC000310293368 352759303 /nfs/dbraw/zinc/75/93/03/352759303.db2.gz RZIJFSFGOXEONE-BDAKNGLRSA-N -1 3 258.347 -0.020 10 0 CBAEHM O=C(c1ncccc1[O-])N1CC[C@H]2OCCN[C@H]2C1 ZINC000404225374 353806632 /nfs/dbraw/zinc/80/66/32/353806632.db2.gz NFWMJXQAWSHUCN-GXSJLCMTSA-N -1 3 263.297 -0.010 10 0 CBAEHM COC(=O)c1ccc(-c2nnn[n-]2)c(S(N)(=O)=O)c1 ZINC000584597367 355032594 /nfs/dbraw/zinc/03/25/94/355032594.db2.gz IKHWRVYGFJFJJY-UHFFFAOYSA-N -1 3 283.269 -0.699 10 0 CBAEHM CC(C)(C)OC(=O)NCCN1CCNC[C@@H]1c1nnn[n-]1 ZINC000616637560 356103742 /nfs/dbraw/zinc/10/37/42/356103742.db2.gz ZATSPMQIHLUJJA-SECBINFHSA-N -1 3 297.363 -0.329 10 0 CBAEHM CC(C)(C)OC(=O)NCCN1CCNC[C@@H]1c1nn[n-]n1 ZINC000616637560 356103746 /nfs/dbraw/zinc/10/37/46/356103746.db2.gz ZATSPMQIHLUJJA-SECBINFHSA-N -1 3 297.363 -0.329 10 0 CBAEHM Cc1noc(C)c1S(=O)(=O)[N-][C@H]1CCOC[C@@H]1O ZINC000625593528 356477665 /nfs/dbraw/zinc/47/76/65/356477665.db2.gz BJTMBCMOQMUBFB-IUCAKERBSA-N -1 3 276.314 -0.280 10 0 CBAEHM COCC(COC)S(=O)(=O)[N-]C[C@@H](O)C(C)(C)C ZINC000641347683 357695121 /nfs/dbraw/zinc/69/51/21/357695121.db2.gz WBMLJJQGLRJBCE-SNVBAGLBSA-N -1 3 283.390 -0.026 10 0 CBAEHM COC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@@H](N)C(=O)[O-] ZINC000004523447 291256532 /nfs/dbraw/zinc/25/65/32/291256532.db2.gz SHHIPKDJQYIJJF-GHMZBOCLSA-N -1 3 294.307 -0.311 10 0 CBAEHM CCN(CC)C(=O)C(C)S(=O)(=O)CC(=O)[O-] ZINC000020421009 171186350 /nfs/dbraw/zinc/18/63/50/171186350.db2.gz DNMYQDOSSNSPEN-ZETCQYMHSA-N -1 3 251.304 -0.257 10 0 CBAEHM CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)[O-] ZINC000004899731 170038142 /nfs/dbraw/zinc/03/81/42/170038142.db2.gz ADSGHMXEAZJJNF-DCAQKATOSA-N -1 3 299.371 -0.060 10 0 CBAEHM O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F ZINC000005425239 170098131 /nfs/dbraw/zinc/09/81/31/170098131.db2.gz SLWSQPYUSBXANQ-JFWOZONXSA-N -1 3 254.221 -0.263 10 0 CBAEHM O=c1[n-]cnc2c1ncn2[C@@H]1CS[C@H](CO)O1 ZINC000009707387 170385001 /nfs/dbraw/zinc/38/50/01/170385001.db2.gz NWAMVXFWUIMGLW-NTSWFWBYSA-N -1 3 254.271 -0.300 10 0 CBAEHM CN1CCCN(C(=O)NC(=O)CCC(=O)[O-])CC1 ZINC000020217999 171081098 /nfs/dbraw/zinc/08/10/98/171081098.db2.gz FPGXYXZGSBMWDF-UHFFFAOYSA-N -1 3 257.290 -0.275 10 0 CBAEHM Cc1cc(C)nc([N-]S(=O)(=O)N2CCNCC2)n1 ZINC000020247568 171100983 /nfs/dbraw/zinc/10/09/83/171100983.db2.gz FOEMISHVCZMYRT-UHFFFAOYSA-N -1 3 271.346 -0.345 10 0 CBAEHM CCCCNC(=O)C(C)S(=O)(=O)CC(=O)[O-] ZINC000020421032 171186909 /nfs/dbraw/zinc/18/69/09/171186909.db2.gz UHFFJPHYVAAALJ-SSDOTTSWSA-N -1 3 251.304 -0.209 10 0 CBAEHM COCCCNC(=O)C(C)S(=O)(=O)[C@H](C)C(=O)[O-] ZINC000020421238 171187263 /nfs/dbraw/zinc/18/72/63/171187263.db2.gz DRHXFQKEESTSNN-JGVFFNPUSA-N -1 3 281.330 -0.585 10 0 CBAEHM CC(C(=O)NCc1ccco1)S(=O)(=O)CC(=O)[O-] ZINC000020421055 171187364 /nfs/dbraw/zinc/18/73/64/171187364.db2.gz NTJUHZVCVPFQDJ-SSDOTTSWSA-N -1 3 275.282 -0.216 10 0 CBAEHM CC(=O)OCCOCn1cc(Cl)c(=O)[n-]c1=O ZINC000022011388 171349249 /nfs/dbraw/zinc/34/92/49/171349249.db2.gz NDKHORDFZTVOQX-UHFFFAOYSA-N -1 3 262.649 -0.273 10 0 CBAEHM O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1c[nH]c(=O)[n-]c1=O ZINC000026956367 171504163 /nfs/dbraw/zinc/50/41/63/171504163.db2.gz KSUYYSDUYOBUEH-FAYXRDSDSA-N -1 3 273.248 -0.625 10 0 CBAEHM CCOC(=O)C1CCN(C(=O)c2c[nH]c(=O)[n-]c2=O)CC1 ZINC000035152647 172015318 /nfs/dbraw/zinc/01/53/18/172015318.db2.gz RPTQVRKKOLFFQY-UHFFFAOYSA-N -1 3 295.295 -0.522 10 0 CBAEHM COC(=O)CNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000035162393 172022998 /nfs/dbraw/zinc/02/29/98/172022998.db2.gz MGOSNJBIETUBAH-UHFFFAOYSA-N -1 3 261.241 -0.231 10 0 CBAEHM COC(=O)CNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000035162393 172022999 /nfs/dbraw/zinc/02/29/99/172022999.db2.gz MGOSNJBIETUBAH-UHFFFAOYSA-N -1 3 261.241 -0.231 10 0 CBAEHM COCCCNC(=O)[C@H](C)SC[C@@H](N)C(=O)[O-] ZINC000035185133 172038920 /nfs/dbraw/zinc/03/89/20/172038920.db2.gz NDAWMKJKHSGMBM-JGVFFNPUSA-N -1 3 264.347 -0.327 10 0 CBAEHM Cc1nc(C)c(CCC(=O)NCCCO)c(=O)[n-]1 ZINC000035201206 172045575 /nfs/dbraw/zinc/04/55/75/172045575.db2.gz LISVWSBZULCDLL-UHFFFAOYSA-N -1 3 253.302 -0.182 10 0 CBAEHM N[C@@H](CSCC(=O)NC(=O)c1ccc[nH]1)C(=O)[O-] ZINC000035296361 172108294 /nfs/dbraw/zinc/10/82/94/172108294.db2.gz JNTLSTXGTKMVRA-LURJTMIESA-N -1 3 271.298 -0.584 10 0 CBAEHM NN=c1[nH]cccc1S(=O)(=O)[N-][C@@H]1CN2CCC1CC2 ZINC000035358461 172148860 /nfs/dbraw/zinc/14/88/60/172148860.db2.gz CSCGMHRRRSUIAC-SNVBAGLBSA-N -1 3 297.384 -0.260 10 0 CBAEHM CCN(C(=O)CNCCC(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000035386177 172167704 /nfs/dbraw/zinc/16/77/04/172167704.db2.gz XVXZFSJXDNTKKB-VIFPVBQESA-N -1 3 292.357 -0.914 10 0 CBAEHM CC(C)[C@@H](N[C@@H](C)C(=O)N1CCOCC1)C(=O)[O-] ZINC000035391056 172174565 /nfs/dbraw/zinc/17/45/65/172174565.db2.gz FGAIANBMJCRDPA-VHSXEESVSA-N -1 3 258.318 -0.068 10 0 CBAEHM Nc1n[nH]cc1S(=O)(=O)[N-]Cc1cccnc1 ZINC000037558574 173269946 /nfs/dbraw/zinc/26/99/46/173269946.db2.gz RZNWWNROCLSAFT-UHFFFAOYSA-N -1 3 253.287 -0.135 10 0 CBAEHM CCOCC[N-]S(=O)(=O)c1cn(CC)nc1N ZINC000037559834 173270595 /nfs/dbraw/zinc/27/05/95/173270595.db2.gz LNZPTVLTVVZCTC-UHFFFAOYSA-N -1 3 262.335 -0.200 10 0 CBAEHM NCCN(Cc1ccccc1)c1n[nH]c(=O)[n-]c1=O ZINC000038033112 174030117 /nfs/dbraw/zinc/03/01/17/174030117.db2.gz WTNBIMQTQAHWIO-UHFFFAOYSA-N -1 3 261.285 -0.577 10 0 CBAEHM COCCOC(=S)[N-]C[C@@H]1CCS(=O)(=O)C1 ZINC000040169014 174199924 /nfs/dbraw/zinc/19/99/24/174199924.db2.gz VRHWOSYBRFMNMR-QMMMGPOBSA-N -1 3 267.372 -0.041 10 0 CBAEHM CC(C)[C@@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000040487025 174289687 /nfs/dbraw/zinc/28/96/87/174289687.db2.gz BNQVUHQWZGTIBX-DTWKUNHWSA-N -1 3 254.290 -0.495 10 0 endogenous,in-man CBAEHM COC(=O)C[C@H](NC(=O)[C@@](C)(N)C1CC1)C(=O)[O-] ZINC000071337564 176128357 /nfs/dbraw/zinc/12/83/57/176128357.db2.gz MEWZSMCWROTSKQ-CPCISQLKSA-N -1 3 258.274 -0.754 10 0 CBAEHM CC1(C)C[C@@H]1C(=O)N1CC[C@@]2(C1)NC(=O)[N-]C2=O ZINC000228672153 544498404 /nfs/dbraw/zinc/49/84/04/544498404.db2.gz UKRBXMKRWKWCPS-KRTXAFLBSA-N -1 3 251.286 -0.157 10 0 CBAEHM CC[C@@H](C(=O)[O-])N(C)C(=O)C(C)(C)N1CCNCC1 ZINC000131267557 544459663 /nfs/dbraw/zinc/45/96/63/544459663.db2.gz UAGJNDMUGUPDFQ-JTQLQIEISA-N -1 3 271.361 -0.008 10 0 CBAEHM Cc1nc(S(=O)(=O)[N-]Cc2cn[nH]c2)cn1C ZINC000050254495 419454274 /nfs/dbraw/zinc/45/42/74/419454274.db2.gz XRLUOFCLLPBAPT-UHFFFAOYSA-N -1 3 255.303 -0.070 10 0 CBAEHM N[C@H](C[N-]S(=O)(=O)[C@H]1CCOC1)C(F)(F)F ZINC000669380588 544747660 /nfs/dbraw/zinc/74/76/60/544747660.db2.gz RQBHPWCHJHIETQ-NTSWFWBYSA-N -1 3 262.253 -0.416 10 0 CBAEHM COC1(C(=O)N2CC[C@@]3(C2)NC(=O)[N-]C3=O)CCCC1 ZINC000683114992 545062727 /nfs/dbraw/zinc/06/27/27/545062727.db2.gz WLXBDCDDYXKUBB-LBPRGKRZSA-N -1 3 281.312 -0.244 10 0 CBAEHM CNC(=O)c1nc[n-]c1C(=O)Nc1ccc(N)nc1 ZINC000584617718 420476190 /nfs/dbraw/zinc/47/61/90/420476190.db2.gz HYYLLMLXTZEREY-UHFFFAOYSA-N -1 3 260.257 -0.001 10 0 CBAEHM CNC(=O)c1[n-]cnc1C(=O)Nc1ccc(N)nc1 ZINC000584617718 420476192 /nfs/dbraw/zinc/47/61/92/420476192.db2.gz HYYLLMLXTZEREY-UHFFFAOYSA-N -1 3 260.257 -0.001 10 0 CBAEHM CS(=O)(=O)c1cnn(C2(CC(=O)[O-])CNC2)c1 ZINC000725250566 545082922 /nfs/dbraw/zinc/08/29/22/545082922.db2.gz IXXRTJKFZOLILX-UHFFFAOYSA-N -1 3 259.287 -0.940 10 0 CBAEHM COc1cccc(C(=O)N2CCOC[C@H]2C(N)=O)c1[O-] ZINC000158165057 295285440 /nfs/dbraw/zinc/28/54/40/295285440.db2.gz KKKYLWCABSXCFC-VIFPVBQESA-N -1 3 280.280 -0.273 10 0 CBAEHM CC(C)NC(=O)CCN1CCN([C@@H](C)C(=O)[O-])CC1 ZINC000054048841 519702653 /nfs/dbraw/zinc/70/26/53/519702653.db2.gz RKJQMYUQPIRRKF-NSHDSACASA-N -1 3 271.361 -0.008 10 0 CBAEHM CCOC(=O)[C@@H](C)[N-]S(=O)(=O)CCC(=O)OC ZINC000049499210 521024370 /nfs/dbraw/zinc/02/43/70/521024370.db2.gz APPKXOMJFZXJQZ-SSDOTTSWSA-N -1 3 267.303 -0.580 10 0 CBAEHM CCCN1CCC(NS(=O)(=O)CC(=O)[O-])CC1 ZINC000049556792 519846743 /nfs/dbraw/zinc/84/67/43/519846743.db2.gz MVDKQOJWSKSQFQ-UHFFFAOYSA-N -1 3 264.347 -0.135 10 0 CBAEHM CN(C)CCN1CCN(C(=O)NCCC(=O)[O-])CC1 ZINC000061654307 521760899 /nfs/dbraw/zinc/76/08/99/521760899.db2.gz BHTAJVYAKSYLJD-UHFFFAOYSA-N -1 3 272.349 -0.650 10 0 CBAEHM CCn1c(=O)[n-]nc1SCC[C@@H](NC)C(=O)OC ZINC000062604740 523092822 /nfs/dbraw/zinc/09/28/22/523092822.db2.gz QTYLQKNWUKIREV-SSDOTTSWSA-N -1 3 274.346 -0.166 10 0 CBAEHM CCn1c(=O)[n-]nc1SCC[C@H](NC)C(=O)OC ZINC000062604737 523093492 /nfs/dbraw/zinc/09/34/92/523093492.db2.gz QTYLQKNWUKIREV-ZETCQYMHSA-N -1 3 274.346 -0.166 10 0 CBAEHM C[C@@H](CN1CCCC1)NS(=O)(=O)[C@@H](C)C(=O)[O-] ZINC000049159452 524593127 /nfs/dbraw/zinc/59/31/27/524593127.db2.gz OFDKYQVDGAZDDK-IUCAKERBSA-N -1 3 264.347 -0.137 10 0 CBAEHM CSCC[C@@H](NC(=O)[C@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000033963311 571747542 /nfs/dbraw/zinc/74/75/42/571747542.db2.gz AYIZHKDZYOSOGY-RKDXNWHRSA-N -1 3 286.357 -0.398 10 0 endogenous,in-man CBAEHM CSCC[C@@H](NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000033963311 571747546 /nfs/dbraw/zinc/74/75/46/571747546.db2.gz AYIZHKDZYOSOGY-RKDXNWHRSA-N -1 3 286.357 -0.398 10 0 endogenous,in-man CBAEHM CSCC[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000033963312 571747896 /nfs/dbraw/zinc/74/78/96/571747896.db2.gz AYIZHKDZYOSOGY-DTWKUNHWSA-N -1 3 286.357 -0.398 10 0 endogenous,in-man CBAEHM CSCC[C@@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000033963312 571747901 /nfs/dbraw/zinc/74/79/01/571747901.db2.gz AYIZHKDZYOSOGY-DTWKUNHWSA-N -1 3 286.357 -0.398 10 0 endogenous,in-man CBAEHM N[C@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000033994790 571748913 /nfs/dbraw/zinc/74/89/13/571748913.db2.gz ROHDXJUFQVRDAV-NXEZZACHSA-N -1 3 252.270 -0.882 10 0 endogenous,in-man CBAEHM O=C1[N-]C(=O)[C@@](c2ccccc2)(C2=C[C@H](O)[C@@H](O)C=C2)N1 ZINC000031440253 571743078 /nfs/dbraw/zinc/74/30/78/571743078.db2.gz FEEKFEKCXIDMIS-SLEUVZQESA-N -1 3 286.287 -0.061 10 0 endogenous,world CBAEHM CCCn1[n-]ccc1=NC(=O)CN1CCNC(=O)C[C@H]1C ZINC000886034102 584430446 /nfs/dbraw/zinc/43/04/46/584430446.db2.gz OSJBVCHEZANZLI-LLVKDONJSA-N -1 3 293.371 -0.136 10 0 CBAEHM O=C(c1ccc(O)cc1[O-])N1CCOC[C@@H]1CO ZINC000168594432 656081884 /nfs/dbraw/zinc/08/18/84/656081884.db2.gz PLHUJGQGGMIICN-QMMMGPOBSA-N -1 3 253.254 -0.069 10 0 CBAEHM COC(=O)[C@H]1C[C@H](O)CN1Cc1nc(C)cc(=O)[n-]1 ZINC000700492704 656176327 /nfs/dbraw/zinc/17/63/27/656176327.db2.gz NUHGYCXWMQBZPK-DTWKUNHWSA-N -1 3 267.285 -0.401 10 0 CBAEHM CN(CCc1ccncc1)C(=O)[C@@H](N)CC(=O)[O-] ZINC000085814962 179179524 /nfs/dbraw/zinc/17/95/24/179179524.db2.gz SLWKRMHHTMQNPP-JTQLQIEISA-N -1 3 251.286 -0.116 10 0 CBAEHM Cc1nn[n-]c1C(=O)N1CCC2(C[NH2+][C@@H](C(=O)[O-])C2)CC1 ZINC000091452542 180159745 /nfs/dbraw/zinc/15/97/45/180159745.db2.gz NJYDEARRJLQPDM-SECBINFHSA-N -1 3 293.327 -0.218 10 0 CBAEHM O=C([O-])[C@@H]1[C@@H](O)CN(Cc2ccccc2)C[C@H]1O ZINC000106820693 186137899 /nfs/dbraw/zinc/13/78/99/186137899.db2.gz VNQGPDAVAPTGFG-GDNZZTSVSA-N -1 3 251.282 -0.075 10 0 CBAEHM CC(C)(C)C[NH2+][C@@H](Cn1cc(F)c(=O)[n-]c1=O)C(=O)[O-] ZINC000067896196 351613309 /nfs/dbraw/zinc/61/33/09/351613309.db2.gz UCEYCODYLMRKRR-QMMMGPOBSA-N -1 3 287.291 -0.235 10 0 CBAEHM CC(C)CCS(=O)(=O)N1CC[C@@]2(C1)NC(=O)[N-]C2=O ZINC000084796466 351718260 /nfs/dbraw/zinc/71/82/60/351718260.db2.gz YBQGBAFEGQBKJG-NSHDSACASA-N -1 3 289.357 -0.354 10 0 CBAEHM C[C@@H]1C[C@@H]1NC(=O)C[N-]S(=O)(=O)c1cn(C)cn1 ZINC000151251083 351934033 /nfs/dbraw/zinc/93/40/33/351934033.db2.gz FMNVOLCFTFYCFZ-SFYZADRCSA-N -1 3 272.330 -0.777 10 0 CBAEHM NC1CN(c2nc[n-]c(=O)c2I)C1 ZINC000166093655 351986992 /nfs/dbraw/zinc/98/69/92/351986992.db2.gz RFVKWOPAJJVIGN-UHFFFAOYSA-N -1 3 292.080 -0.478 10 0 CBAEHM C[C@H]1O[C@@H](C)[C@H](C)[C@H]1C(=O)N1CC[C@]2(C1)NC(=O)[N-]C2=O ZINC000167938650 351990735 /nfs/dbraw/zinc/99/07/35/351990735.db2.gz 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252.336 -0.030 10 0 CBAEHM O=C1[N-]C(=O)[C@@]2(CCN(S(=O)(=O)CC3CCC3)C2)N1 ZINC000379699609 544573116 /nfs/dbraw/zinc/57/31/16/544573116.db2.gz QERARIPAMLYUJM-NSHDSACASA-N -1 3 287.341 -0.600 10 0 CBAEHM C[C@@H]1NC(=O)CC[C@H]1[N-]S(=O)(=O)c1c[nH]cn1 ZINC000392895425 420207503 /nfs/dbraw/zinc/20/75/03/420207503.db2.gz LITVHRLFEYCDFO-NKWVEPMBSA-N -1 3 258.303 -0.645 10 0 CBAEHM Cc1ncc(S(=O)(=O)[N-][C@@H]2CCNC2=O)s1 ZINC000657030667 420334586 /nfs/dbraw/zinc/33/45/86/420334586.db2.gz SIYKUXMAUWWIDR-ZCFIWIBFSA-N -1 3 261.328 -0.382 10 0 CBAEHM O=S(=O)([N-]c1ccnn1C1C[NH2+]C1)c1c[n-]cn1 ZINC000725257963 545083426 /nfs/dbraw/zinc/08/34/26/545083426.db2.gz BFTHKCGFIGSWPD-UHFFFAOYSA-N -1 3 268.302 -0.449 10 0 CBAEHM CC(=O)NCCNC(=O)CN1CCCC[C@@H]1CC(=O)[O-] ZINC000038027939 278114317 /nfs/dbraw/zinc/11/43/17/278114317.db2.gz BMJQVQWEECWBMI-LLVKDONJSA-N -1 3 285.344 -0.432 10 0 CBAEHM C[C@@H]1OCC[C@@H]1NC(=O)c1cn(C)c(=O)[n-]c1=O ZINC000355858247 288892280 /nfs/dbraw/zinc/89/22/80/288892280.db2.gz OOXBPPQJEYWGAH-XPUUQOCRSA-N -1 3 253.258 -0.607 10 0 CBAEHM CCOC(=O)[C@@H](C)[N-]S(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000049499528 521025600 /nfs/dbraw/zinc/02/56/00/521025600.db2.gz QSEIERKJORKEMR-SFYZADRCSA-N -1 3 299.370 -0.956 10 0 CBAEHM CCOC(=O)[C@@H](C)[N-]S(=O)(=O)c1c[nH]nc1N ZINC000049369878 521026445 /nfs/dbraw/zinc/02/64/45/521026445.db2.gz HAYCSTNGTVZFHG-RXMQYKEDSA-N -1 3 262.291 -0.778 10 0 CBAEHM CCOC(=O)[C@H](C)[N-]S(=O)(=O)[C@@H](C)C(=O)OC ZINC000049499219 521209345 /nfs/dbraw/zinc/20/93/45/521209345.db2.gz NZWXUOZSHHCTPB-BQBZGAKWSA-N -1 3 267.303 -0.581 10 0 CBAEHM CS(=O)(=O)c1ccc([C@@H](O)[C@H](N)C(=O)[O-])cc1 ZINC000062723388 525264906 /nfs/dbraw/zinc/26/49/06/525264906.db2.gz OTAAFSSMHIARNW-DTWKUNHWSA-N -1 3 259.283 -0.465 10 0 CBAEHM NC(=O)[C@H](CCSc1nccc(=O)[n-]1)NC1CC1 ZINC000062596570 526992400 /nfs/dbraw/zinc/99/24/00/526992400.db2.gz IFJVEJGFOKUPHU-QMMMGPOBSA-N -1 3 268.342 -0.142 10 0 CBAEHM NC[C@@H](C(=O)N[C@H](CCO)C(=O)[O-])c1ccccc1 ZINC000061612584 527201710 /nfs/dbraw/zinc/20/17/10/527201710.db2.gz IQGRDKJXVKKZLA-GHMZBOCLSA-N -1 3 266.297 -0.319 10 0 CBAEHM Nc1nc(C(=O)N2CCCN(CC(=O)[O-])CC2)cs1 ZINC000061145263 527542641 /nfs/dbraw/zinc/54/26/41/527542641.db2.gz IFBBCPQFQCTRBZ-UHFFFAOYSA-N -1 3 284.341 -0.042 10 0 CBAEHM O=C([O-])CN1CCCN(C(=O)[C@H]2CCOC2)CC1 ZINC000061145129 527610142 /nfs/dbraw/zinc/61/01/42/527610142.db2.gz WLQBZFAATKDXFH-JTQLQIEISA-N -1 3 256.302 -0.358 10 0 CBAEHM NC(=O)CC[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-] ZINC000034960260 571752653 /nfs/dbraw/zinc/75/26/53/571752653.db2.gz KLAONOISLHWJEE-MNOVXSKESA-N -1 3 293.323 -0.609 10 0 endogenous,in-man CBAEHM N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040470654 571762657 /nfs/dbraw/zinc/76/26/57/571762657.db2.gz FTWOPDCJCRFTHX-SDDRHHMPSA-N -1 3 294.307 -0.692 10 0 endogenous,in-man CBAEHM C[C@H](O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000040471027 571762708 /nfs/dbraw/zinc/76/27/08/571762708.db2.gz NYQBYASWHVRESG-INTQDDNPSA-N -1 3 266.297 -0.493 10 0 endogenous,in-vitro CBAEHM NC(=O)C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-] ZINC000040472581 571763118 /nfs/dbraw/zinc/76/31/18/571763118.db2.gz BXNGIHFNNNSEOS-NXEZZACHSA-N -1 3 279.296 -0.999 10 0 endogenous,in-man CBAEHM C[C@@H](O)[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000034309945 574414219 /nfs/dbraw/zinc/41/42/19/574414219.db2.gz MFEVVAXTBZELLL-ONOSFVFSSA-N -1 3 282.296 -0.788 10 0 endogenous,in-man CBAEHM C[C@@H](O)[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000034309949 574414267 /nfs/dbraw/zinc/41/42/67/574414267.db2.gz MFEVVAXTBZELLL-AVPPRXQKSA-N -1 3 282.296 -0.788 10 0 endogenous,in-man CBAEHM N[C@H](Cc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040486906 574414786 /nfs/dbraw/zinc/41/47/86/574414786.db2.gz WJSNJMXOBDSZDL-UTUOFQBUSA-N -1 3 278.308 -0.397 10 0 endogenous,in-vitro CBAEHM O=C([O-])[C@]1(N2CCN(CCn3cncn3)CC2)CCOC1 ZINC000886072011 584430839 /nfs/dbraw/zinc/43/08/39/584430839.db2.gz XKKLSSYAKRUPMM-ZDUSSCGKSA-N -1 3 295.343 -0.861 10 0 CBAEHM Cc1c(CC(=O)NC[C@H]2CCCO2)nc[n-]c1=O ZINC000222950717 656104872 /nfs/dbraw/zinc/10/48/72/656104872.db2.gz XATBNJATKCMNAA-SECBINFHSA-N -1 3 251.286 -0.084 10 0 CBAEHM COC(=O)[C@H]1C[C@@H](O)CN1Cc1nc(C)cc(=O)[n-]1 ZINC000700492707 656176270 /nfs/dbraw/zinc/17/62/70/656176270.db2.gz NUHGYCXWMQBZPK-RKDXNWHRSA-N -1 3 267.285 -0.401 10 0 CBAEHM CN1CCO[C@H](CNC(=O)c2cncc([O-])c2)C1 ZINC000096481523 529789973 /nfs/dbraw/zinc/78/99/73/529789973.db2.gz SPZLKTIFLWDXED-LLVKDONJSA-N -1 3 251.286 -0.152 10 0 CBAEHM CC(C)[NH2+][C@@H](Cn1cc(Cl)c(=O)[n-]c1=O)C(=O)[O-] ZINC000067896108 290809346 /nfs/dbraw/zinc/80/93/46/290809346.db2.gz YCMVFZBLSMHSDK-ZETCQYMHSA-N -1 3 275.692 -0.359 10 0 CBAEHM Cn1cc(S(=O)(=O)[N-]Cc2cscn2)c(N)n1 ZINC000104436537 186000910 /nfs/dbraw/zinc/00/09/10/186000910.db2.gz RROPTTBVYIYREY-UHFFFAOYSA-N -1 3 273.343 -0.063 10 0 CBAEHM O=C1CC[C@@H](NS(=O)(=O)c2ccc([O-])cc2)CN1 ZINC000111023008 186344722 /nfs/dbraw/zinc/34/47/22/186344722.db2.gz QLBGOWWRUNXZFO-MRVPVSSYSA-N -1 3 270.310 -0.051 10 0 CBAEHM O=C1CC[C@H](NS(=O)(=O)c2ccc([O-])cc2)CN1 ZINC000111023011 186344982 /nfs/dbraw/zinc/34/49/82/186344982.db2.gz QLBGOWWRUNXZFO-QMMMGPOBSA-N -1 3 270.310 -0.051 10 0 CBAEHM CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)[O-] ZINC000002522687 351309296 /nfs/dbraw/zinc/30/92/96/351309296.db2.gz HCZXHQADHZIEJD-CIUDSAMLSA-N -1 3 273.333 -0.546 10 0 CBAEHM N[C@H](Cc1ccccc1)[C@H](O)C(=O)NCCC(=O)[O-] ZINC000013861247 351339268 /nfs/dbraw/zinc/33/92/68/351339268.db2.gz MZXYZGMKLPCJRH-PWSUYJOCSA-N -1 3 266.297 -0.492 10 0 CBAEHM N[C@@H](Cn1c2ccsc2c(=O)[nH]c1=O)C(=O)[O-] ZINC000040952243 351420971 /nfs/dbraw/zinc/42/09/71/351420971.db2.gz XTASTURWHDUENT-BYPYZUCNSA-N -1 3 255.255 -0.837 10 0 CBAEHM CC(C)SCC(=O)N1CC[C@]2(C1)NC(=O)[N-]C2=O ZINC000084796161 351718203 /nfs/dbraw/zinc/71/82/03/351718203.db2.gz GHDHLJJXPNCEQF-LLVKDONJSA-N -1 3 271.342 -0.062 10 0 CBAEHM Cc1cnn(CC[N-]S(=O)(=O)c2c[nH]cn2)c1 ZINC000122232516 187022302 /nfs/dbraw/zinc/02/23/02/187022302.db2.gz SRHRTQOATYXSJB-UHFFFAOYSA-N -1 3 255.303 -0.107 10 0 CBAEHM N[C@H](Cc1ccccc1)[C@H](O)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000136394790 351919699 /nfs/dbraw/zinc/91/96/99/351919699.db2.gz KTXOSNPEUDHINY-AGIUHOORSA-N -1 3 292.335 -0.007 10 0 CBAEHM O=S(=O)(NN1CCOCC1)c1ccc([O-])cc1 ZINC000149035349 351929780 /nfs/dbraw/zinc/92/97/80/351929780.db2.gz UWGKWUGXUJXEPV-UHFFFAOYSA-N -1 3 258.299 -0.082 10 0 CBAEHM CNC(=O)[C@H]([N-]S(=O)(=O)C[C@@H]1CCCO1)C(C)C ZINC000178926224 352085374 /nfs/dbraw/zinc/08/53/74/352085374.db2.gz XKYBDLSQQUNSRH-VHSXEESVSA-N -1 3 278.374 -0.145 10 0 CBAEHM NS(=O)(=O)N1CCNC[C@@H]1c1ccc(C(=O)[O-])cc1 ZINC000616638084 356105100 /nfs/dbraw/zinc/10/51/00/356105100.db2.gz GFGDKQAHNDYDCU-SNVBAGLBSA-N -1 3 285.325 -0.465 10 0 CBAEHM NS(=O)(=O)N1CCNC[C@H]1c1ccccc1C(=O)[O-] ZINC000616638137 356105244 /nfs/dbraw/zinc/10/52/44/356105244.db2.gz FJLSJSUSJVVMDZ-JTQLQIEISA-N -1 3 285.325 -0.465 10 0 CBAEHM NS(=O)(=O)N1CC[C@@H](c2nnn[n-]2)c2ccccc21 ZINC000616677205 356108722 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3 251.304 -0.213 10 0 CBAEHM CC(C(=O)N1CCOCC1)S(=O)(=O)[C@@H](C)C(=O)[O-] ZINC000020421375 171187091 /nfs/dbraw/zinc/18/70/91/171187091.db2.gz OZSJMMVQEOLSPI-SFYZADRCSA-N -1 3 279.314 -0.878 10 0 CBAEHM NC(=O)[C@H]1CCCN(CCn2cc(C(=O)[O-])nn2)C1 ZINC000020596769 171265638 /nfs/dbraw/zinc/26/56/38/171265638.db2.gz ASFOKQDRGBQYKO-QMMMGPOBSA-N -1 3 267.289 -0.826 10 0 CBAEHM NC(=O)[C@]1(O)CCCN(C(=O)c2ccccc2[O-])C1 ZINC000284842819 196141987 /nfs/dbraw/zinc/14/19/87/196141987.db2.gz DELDDHYHHANFPG-ZDUSSCGKSA-N -1 3 264.281 -0.155 10 0 CBAEHM N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000032839165 171754498 /nfs/dbraw/zinc/75/44/98/171754498.db2.gz WJSNJMXOBDSZDL-QJPTWQEYSA-N -1 3 278.308 -0.397 10 0 endogenous,in-man CBAEHM CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(=O)[n-]c(=O)[nH]2)C1 ZINC000035153180 172015687 /nfs/dbraw/zinc/01/56/87/172015687.db2.gz QLXOPYFOGUHAKP-MRVPVSSYSA-N -1 3 295.295 -0.109 10 0 CBAEHM COC(=O)[C@H](CC(C)C)NC(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000035152873 172015884 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ZINC000037559088 173269433 /nfs/dbraw/zinc/26/94/33/173269433.db2.gz HSCACEKGFDPGRE-UHFFFAOYSA-N -1 3 276.362 -0.076 10 0 CBAEHM O=C(NCCc1ccc(O)cc1)c1c[nH]c(=O)[n-]c1=O ZINC000038031777 174026908 /nfs/dbraw/zinc/02/69/08/174026908.db2.gz LZOSIRCDPBYCNE-UHFFFAOYSA-N -1 3 275.264 -0.259 10 0 CBAEHM Cc1[nH]c(=O)sc1S(=O)(=O)[N-]C[C@@H](C)N(C)C ZINC000038089382 174102696 /nfs/dbraw/zinc/10/26/96/174102696.db2.gz SFWZKDBUSOYKEL-ZCFIWIBFSA-N -1 3 279.387 -0.027 10 0 CBAEHM CC(C)[C@@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)[O-] ZINC000039809327 174173294 /nfs/dbraw/zinc/17/32/94/174173294.db2.gz XXROXFHCMVXETG-VHSXEESVSA-N -1 3 273.333 -0.689 10 0 CBAEHM O=S(=O)([N-][C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 ZINC000040166406 174198138 /nfs/dbraw/zinc/19/81/38/174198138.db2.gz VHNGNBLPGSWNFK-JGVFFNPUSA-N -1 3 269.344 -0.771 10 0 CBAEHM CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-] ZINC000040439663 174263139 /nfs/dbraw/zinc/26/31/39/174263139.db2.gz XITLYYAIPBBHPX-ZKWXMUAHSA-N -1 3 259.306 -0.805 10 0 endogenous,in-vitro CBAEHM CCCCNC(=O)N1CC[C@]2(C1)NC(=O)[N-]C2=O ZINC000167948149 544479617 /nfs/dbraw/zinc/47/96/17/544479617.db2.gz BCJVIFHOWHAVBP-LLVKDONJSA-N -1 3 254.290 -0.220 10 0 CBAEHM CCCC[C@H](NC(=O)[C@@H]1CNCCOC1)C(=O)[O-] ZINC000663282353 419831656 /nfs/dbraw/zinc/83/16/56/419831656.db2.gz ZWCVSZMGWQBJEZ-ZJUUUORDSA-N -1 3 258.318 -0.018 10 0 CBAEHM O=C([O-])[C@H]1C[C@H]1C(=O)Nc1ccnn1C1CNC1 ZINC000725260244 545083369 /nfs/dbraw/zinc/08/33/69/545083369.db2.gz PWGSNJMVVATOSQ-SFYZADRCSA-N -1 3 250.258 -0.313 10 0 CBAEHM CC(=O)NCCNC(=O)CN1CCCC[C@H]1CC(=O)[O-] ZINC000038027940 278114275 /nfs/dbraw/zinc/11/42/75/278114275.db2.gz BMJQVQWEECWBMI-NSHDSACASA-N -1 3 285.344 -0.432 10 0 CBAEHM NC(=O)[C@@H]1COCCN1C(=O)c1ccccc1[O-] ZINC000126752811 303307994 /nfs/dbraw/zinc/30/79/94/303307994.db2.gz SVJARIVPFMJEPG-VIFPVBQESA-N -1 3 250.254 -0.282 10 0 CBAEHM CCOC(=O)[C@@H](C)[N-]S(=O)(=O)c1ccc(=O)[nH]c1 ZINC000049376307 521026019 /nfs/dbraw/zinc/02/60/19/521026019.db2.gz DCSPKEBYNUZRQX-SSDOTTSWSA-N -1 3 274.298 -0.395 10 0 CBAEHM CC(C)[C@H](CN(C)C)NC(=O)N[C@H](CO)C(=O)[O-] ZINC000049230541 519814202 /nfs/dbraw/zinc/81/42/02/519814202.db2.gz HSHKVRPPOAIFJC-DTWKUNHWSA-N -1 3 261.322 -0.683 10 0 CBAEHM CCCNC(=O)CN1CCCN(CC(=O)[O-])CC1 ZINC000061146522 519876324 /nfs/dbraw/zinc/87/63/24/519876324.db2.gz NWTSVTSPTZWRQY-UHFFFAOYSA-N -1 3 257.334 -0.395 10 0 CBAEHM CNC(C)(C)C(=O)N(CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000061318128 521931216 /nfs/dbraw/zinc/93/12/16/521931216.db2.gz SLIUOWNSNSZXJX-MRVPVSSYSA-N -1 3 292.357 -0.915 10 0 CBAEHM COCCN(C)CCNC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000061399847 523591603 /nfs/dbraw/zinc/59/16/03/523591603.db2.gz XHRMQDOWCSBMCH-SNVBAGLBSA-N -1 3 273.333 -0.177 10 0 CBAEHM Cn1c(=O)[n-]nc1SCC(=O)N1CCC(=O)CC1 ZINC000061593010 527019906 /nfs/dbraw/zinc/01/99/06/527019906.db2.gz QUMQURHXTRFOEW-UHFFFAOYSA-N -1 3 270.314 -0.608 10 0 CBAEHM O=C([O-])C[N@@H+]1CCCN(S(=O)(=O)c2cn[n-]c2)CC1 ZINC000061145384 527609824 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CNPNWGHRMBQHBZ-ACLDMZEESA-N -1 3 259.306 -0.805 10 0 endogenous,in-man CBAEHM N[C@H](Cc1ccc(O)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000130371227 571850327 /nfs/dbraw/zinc/85/03/27/571850327.db2.gz FTWOPDCJCRFTHX-UTUOFQBUSA-N -1 3 294.307 -0.692 10 0 endogenous,in-vitro CBAEHM CSCC[C@@H](N)C(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000050027727 574415136 /nfs/dbraw/zinc/41/51/36/574415136.db2.gz KAKJTZWHIUWTTD-RRKCRQDMSA-N -1 3 250.320 -0.983 10 0 endogenous,in-man CBAEHM CCn1c2nc(-c3csnn3)[n-]c2c(=O)[nH]c1=O ZINC000122213237 582118680 /nfs/dbraw/zinc/11/86/80/582118680.db2.gz GIFSIMVGWRBXGC-UHFFFAOYSA-N -1 3 264.270 -0.049 10 0 CBAEHM CCn1c2nc(-c3csnn3)nc-2c([O-])[nH]c1=O ZINC000122213237 582118682 /nfs/dbraw/zinc/11/86/82/582118682.db2.gz GIFSIMVGWRBXGC-UHFFFAOYSA-N -1 3 264.270 -0.049 10 0 CBAEHM CCn1c2[n-]c(-c3csnn3)nc2c(=O)[nH]c1=O ZINC000122213237 582118684 /nfs/dbraw/zinc/11/86/84/582118684.db2.gz GIFSIMVGWRBXGC-UHFFFAOYSA-N -1 3 264.270 -0.049 10 0 CBAEHM O=C([O-])[C@@H]1CCCN([C@@H]2CCCNC2)S1(=O)=O ZINC000757141461 582305074 /nfs/dbraw/zinc/30/50/74/582305074.db2.gz JQLKKUGKPNRFKI-BDAKNGLRSA-N -1 3 262.331 -0.383 10 0 CBAEHM O=S(=O)([N-][C@H]1CCOC[C@H]1O)c1cccnc1F ZINC000707061709 656188650 /nfs/dbraw/zinc/18/86/50/656188650.db2.gz FPBKTRGRGWFQTL-JGVFFNPUSA-N -1 3 276.289 -0.351 10 0 CBAEHM O=C(c1cc2c(cc1[O-])OCO2)N1CCOC[C@H]1CO ZINC000912416456 657255231 /nfs/dbraw/zinc/25/52/31/657255231.db2.gz BCIUPBXCQAGTTD-MRVPVSSYSA-N -1 3 281.264 -0.046 10 0 CBAEHM CCN([C@H]1CCCNC1)S(=O)(=O)CC(=O)[O-] ZINC000082500617 178065793 /nfs/dbraw/zinc/06/57/93/178065793.db2.gz WNEHSIZWNUKKCZ-QMMMGPOBSA-N -1 3 250.320 -0.525 10 0 CBAEHM CCOC(=O)N1CCN(C(=O)[C@H](N)CC(=O)[O-])CC1 ZINC000082584731 178119871 /nfs/dbraw/zinc/11/98/71/178119871.db2.gz MOIUVBZFQQOLFV-MRVPVSSYSA-N -1 3 273.289 -0.911 10 0 CBAEHM CN1CCO[C@@H](CNC(=O)c2cncc([O-])c2)C1 ZINC000096481525 529784153 /nfs/dbraw/zinc/78/41/53/529784153.db2.gz SPZLKTIFLWDXED-NSHDSACASA-N -1 3 251.286 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ZINC000040471035 571762695 /nfs/dbraw/zinc/76/26/95/571762695.db2.gz MFEVVAXTBZELLL-BKDNQFJXSA-N -1 3 282.296 -0.788 10 0 endogenous,in-vitro CBAEHM NC(=O)C[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000040472580 571763110 /nfs/dbraw/zinc/76/31/10/571763110.db2.gz BXNGIHFNNNSEOS-VHSXEESVSA-N -1 3 279.296 -0.999 10 0 endogenous,in-man CBAEHM CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000040479013 571763232 /nfs/dbraw/zinc/76/32/32/571763232.db2.gz CNPNWGHRMBQHBZ-BKPPORCPSA-N -1 3 259.306 -0.805 10 0 endogenous,in-man CBAEHM CC[C@H](C)[C@@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000050027836 574415151 /nfs/dbraw/zinc/41/51/51/574415151.db2.gz QNBYCZTZNOVDMI-FXBDTBDDSA-N -1 3 268.317 -0.105 10 0 endogenous,in-vitro CBAEHM CN(C(=O)[C@H]1CN2CCC[C@H]2CO1)c1nnn[n-]1 ZINC000912616914 657299815 /nfs/dbraw/zinc/29/98/15/657299815.db2.gz PLVUBAFIKKNMNK-JGVFFNPUSA-N -1 3 252.278 -0.974 10 0 CBAEHM CSCC[C@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000050026989 571765728 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266.297 -0.319 10 0 CBAEHM CC(C)[C@H](NC(=O)[C@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000014439797 571705867 /nfs/dbraw/zinc/70/58/67/571705867.db2.gz VLDVBZICYBVQHB-BDAKNGLRSA-N -1 3 254.290 -0.495 10 0 endogenous,in-man CBAEHM CC(C)[C@H](NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000014439797 571705868 /nfs/dbraw/zinc/70/58/68/571705868.db2.gz VLDVBZICYBVQHB-BDAKNGLRSA-N -1 3 254.290 -0.495 10 0 endogenous,in-man CBAEHM CC(C)C[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-] ZINC000050026938 571765591 /nfs/dbraw/zinc/76/55/91/571765591.db2.gz ARPVSMCNIDAQBO-JGVFFNPUSA-N -1 3 259.306 -0.805 10 0 endogenous,in-man CBAEHM NC(=O)CC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000036430233 571753126 /nfs/dbraw/zinc/75/31/26/571753126.db2.gz KLAONOISLHWJEE-QWRGUYRKSA-N -1 3 293.323 -0.609 10 0 endogenous,in-man CBAEHM N[C@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000130371433 571850265 /nfs/dbraw/zinc/85/02/65/571850265.db2.gz FTWOPDCJCRFTHX-TUAOUCFPSA-N -1 3 294.307 -0.692 10 0 endogenous,in-vitro 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ZINC000035422701 172191088 /nfs/dbraw/zinc/19/10/88/172191088.db2.gz TVYLVQKLCVKPSG-SECBINFHSA-N -1 3 292.357 -0.914 10 0 CBAEHM CN(C)C(=O)C[N-]S(=O)(=O)c1cc(N)ccc1F ZINC000037225184 173045253 /nfs/dbraw/zinc/04/52/53/173045253.db2.gz VIJBAFNGSBWOHD-UHFFFAOYSA-N -1 3 275.305 -0.226 10 0 CBAEHM CC[C@H](CO)[N-]S(=O)(=O)c1cn(CC)nc1N ZINC000037559081 173269883 /nfs/dbraw/zinc/26/98/83/173269883.db2.gz FKIKBXHNBOUSFX-SSDOTTSWSA-N -1 3 262.335 -0.466 10 0 CBAEHM CCNC(=O)NC(=O)C(C)[S@](=O)[C@@H](C)C(=O)[O-] ZINC000037922620 173861156 /nfs/dbraw/zinc/86/11/56/173861156.db2.gz MDRAEEZDISOSRT-SCVMFXIPSA-N -1 3 264.303 -0.558 10 0 CBAEHM C[C@@H](C(=O)NC(N)=O)N1CCCC[C@@H]1CC(=O)[O-] ZINC000038028029 174015051 /nfs/dbraw/zinc/01/50/51/174015051.db2.gz SDHJKZGFNWGMKA-JGVFFNPUSA-N -1 3 257.290 -0.101 10 0 CBAEHM COC(=O)C[C@H](NC(=O)N[C@@H]1CCN(C)C1)C(=O)[O-] ZINC000071338019 176128667 /nfs/dbraw/zinc/12/86/67/176128667.db2.gz PKSAEGJDTJNCNB-SFYZADRCSA-N -1 3 273.289 -0.994 10 0 CBAEHM CC[C@H](N)C(=O)NCc1c(C)nc2cc(=O)[n-]n2c1C ZINC000262663469 419598208 /nfs/dbraw/zinc/59/82/08/419598208.db2.gz HJSALQUBWJUTDF-JTQLQIEISA-N -1 3 277.328 -0.007 10 0 CBAEHM CCCC[C@H](NC(=O)[C@H]1CNCCOC1)C(=O)[O-] ZINC000663282351 419832993 /nfs/dbraw/zinc/83/29/93/419832993.db2.gz ZWCVSZMGWQBJEZ-UWVGGRQHSA-N -1 3 258.318 -0.018 10 0 CBAEHM N[C@H](C[N-]S(=O)(=O)[C@@H]1CCOC1)C(F)(F)F ZINC000669380589 544747650 /nfs/dbraw/zinc/74/76/50/544747650.db2.gz RQBHPWCHJHIETQ-PHDIDXHHSA-N -1 3 262.253 -0.416 10 0 CBAEHM NC[C@@H]([N-]S(=O)(=O)[C@@H]1CCOC1)C(F)(F)F ZINC000669380879 544747840 /nfs/dbraw/zinc/74/78/40/544747840.db2.gz ZJQMWIVEBBISAD-PHDIDXHHSA-N -1 3 262.253 -0.416 10 0 CBAEHM O=S(=O)(c1ccc([O-])cc1)N1CCN(CCO)CC1 ZINC000036231720 230164108 /nfs/dbraw/zinc/16/41/08/230164108.db2.gz YXAUBUCGPYIVKC-UHFFFAOYSA-N -1 3 286.353 -0.309 10 0 CBAEHM CN1C[C@H](C[N-]S(=O)(=O)c2c[nH]cn2)CC1=O ZINC000681820582 545051577 /nfs/dbraw/zinc/05/15/77/545051577.db2.gz AUFZHJBEUZBSTJ-ZETCQYMHSA-N -1 3 258.303 -0.834 10 0 CBAEHM CS(=O)(=O)c1cnn(C[C@](N)(C(=O)[O-])C2CC2)c1 ZINC000725242207 545082955 /nfs/dbraw/zinc/08/29/55/545082955.db2.gz MSKXDFWPJMVGAN-SNVBAGLBSA-N -1 3 273.314 -0.521 10 0 CBAEHM O=C([O-])CCS(=O)(=O)Nc1ccnn1C1CNC1 ZINC000725259227 545083440 /nfs/dbraw/zinc/08/34/40/545083440.db2.gz QJZSPLLEFYQREA-UHFFFAOYSA-N -1 3 274.302 -0.756 10 0 CBAEHM O=C1C[C@@H](NS(=O)(=O)c2ccc([O-])cc2)CN1 ZINC000229204438 304644843 /nfs/dbraw/zinc/64/48/43/304644843.db2.gz VBCRGRPZXWUDAV-SSDOTTSWSA-N -1 3 256.283 -0.441 10 0 CBAEHM NC(=O)[C@@]1(O)CCCN(C(=O)c2ccc(O)cc2[O-])C1 ZINC000383764709 336117674 /nfs/dbraw/zinc/11/76/74/336117674.db2.gz IHNJFJWRULVJRL-CYBMUJFWSA-N -1 3 280.280 -0.450 10 0 CBAEHM NC(=O)[C@]1(O)CCCN(C(=O)c2ccc(O)cc2[O-])C1 ZINC000383764711 336117724 /nfs/dbraw/zinc/11/77/24/336117724.db2.gz IHNJFJWRULVJRL-ZDUSSCGKSA-N -1 3 280.280 -0.450 10 0 CBAEHM CC(C)[C@H](CN(C)C)NC(=O)N[C@@H](CO)C(=O)[O-] ZINC000049230535 519814124 /nfs/dbraw/zinc/81/41/24/519814124.db2.gz HSHKVRPPOAIFJC-IUCAKERBSA-N -1 3 261.322 -0.683 10 0 CBAEHM CSCC[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040470652 574414675 /nfs/dbraw/zinc/41/46/75/574414675.db2.gz SQTUSSZUUTULQX-FXQIFTODSA-N -1 3 262.331 -0.887 10 0 endogenous,in-vitro CBAEHM CC[C@H](C)[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000040479109 574414777 /nfs/dbraw/zinc/41/47/77/574414777.db2.gz CNPNWGHRMBQHBZ-OOZYFLPDSA-N -1 3 259.306 -0.805 10 0 endogenous,in-vitro CBAEHM CC[C@@H](C)[C@@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000069485881 574415489 /nfs/dbraw/zinc/41/54/89/574415489.db2.gz CNPNWGHRMBQHBZ-ZXFLCMHBSA-N -1 3 259.306 -0.805 10 0 endogenous,in-vitro CBAEHM CCOC(=O)[C@@H](C)[N-]S(=O)(=O)[C@H](C)C(=O)OC ZINC000049499221 521025518 /nfs/dbraw/zinc/02/55/18/521025518.db2.gz NZWXUOZSHHCTPB-RNFRBKRXSA-N -1 3 267.303 -0.581 10 0 CBAEHM CCOC(=O)[C@H](C)[N-]S(=O)(=O)c1cn(C)nc1N ZINC000049369905 521209369 /nfs/dbraw/zinc/20/93/69/521209369.db2.gz PJUDBCDZCJCFLX-LURJTMIESA-N -1 3 276.318 -0.768 10 0 CBAEHM COCCn1cc(NC(=O)c2nnc(N)[n-]2)cn1 ZINC000055166348 522107671 /nfs/dbraw/zinc/10/76/71/522107671.db2.gz SLOGCAKYSJJSNC-UHFFFAOYSA-N -1 3 251.250 -0.518 10 0 CBAEHM COCCn1cc(NC(=O)c2nc(N)n[n-]2)cn1 ZINC000055166348 522107680 /nfs/dbraw/zinc/10/76/80/522107680.db2.gz SLOGCAKYSJJSNC-UHFFFAOYSA-N -1 3 251.250 -0.518 10 0 CBAEHM COCCn1cc(NC(=O)c2n[n-]c(N)n2)cn1 ZINC000055166348 522107686 /nfs/dbraw/zinc/10/76/86/522107686.db2.gz SLOGCAKYSJJSNC-UHFFFAOYSA-N -1 3 251.250 -0.518 10 0 CBAEHM CC[C@@H](C)NC(=O)CN1CCCN(CC(=O)[O-])CC1 ZINC000061146472 522159393 /nfs/dbraw/zinc/15/93/93/522159393.db2.gz MLJZHLMZEMCLNB-LLVKDONJSA-N -1 3 271.361 -0.007 10 0 CBAEHM CCn1cc(S(=O)(=O)[N-][C@H](C)C(=O)OC)c(N)n1 ZINC000049351969 523452864 /nfs/dbraw/zinc/45/28/64/523452864.db2.gz LRVSMCSHPGRDOE-ZCFIWIBFSA-N -1 3 276.318 -0.675 10 0 CBAEHM COCCN(C)CCNC(=O)NCCCC(=O)[O-] ZINC000061400065 523594057 /nfs/dbraw/zinc/59/40/57/523594057.db2.gz JXMQUSXLVAFYRM-UHFFFAOYSA-N -1 3 261.322 -0.271 10 0 CBAEHM COC(=O)[C@H](C)[N-]S(=O)(=O)[C@@H](C)C(=O)OC ZINC000049498896 523884442 /nfs/dbraw/zinc/88/44/42/523884442.db2.gz LJTNMJCTSFVWIZ-WDSKDSINSA-N -1 3 253.276 -0.971 10 0 CBAEHM C[C@H](C(=O)[O-])S(=O)(=O)N[C@@H](C)CN1CCCC1 ZINC000049159463 526182886 /nfs/dbraw/zinc/18/28/86/526182886.db2.gz OFDKYQVDGAZDDK-DTWKUNHWSA-N -1 3 264.347 -0.137 10 0 CBAEHM O=C([O-])CN(CCCCCO)[C@@H]1CCS(=O)(=O)C1 ZINC000051021613 527606016 /nfs/dbraw/zinc/60/60/16/527606016.db2.gz BETZLPNIXNYSCT-SNVBAGLBSA-N -1 3 279.358 -0.277 10 0 CBAEHM CC(C)[C@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000050027150 571766398 /nfs/dbraw/zinc/76/63/98/571766398.db2.gz BNQVUHQWZGTIBX-BDAKNGLRSA-N -1 3 254.290 -0.495 10 0 endogenous,in-man CBAEHM N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040486907 574414779 /nfs/dbraw/zinc/41/47/79/574414779.db2.gz WJSNJMXOBDSZDL-TUAOUCFPSA-N -1 3 278.308 -0.397 10 0 endogenous,in-vitro CBAEHM CN(C)[C@@H]1CN(Cc2n[nH]c(=O)[n-]2)C[C@@H]1n1ccnn1 ZINC000859756681 583729477 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CSCC[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000002575124 351310090 /nfs/dbraw/zinc/31/00/90/351310090.db2.gz KAKJTZWHIUWTTD-VQVTYTSYSA-N -1 3 250.320 -0.983 10 0 endogenous,in-vitro CBAEHM CSC[C@H]1O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O ZINC000013542765 351337411 /nfs/dbraw/zinc/33/74/11/351337411.db2.gz GXYLOXCSJFJFKA-IOSLPCCCSA-N -1 3 298.324 -0.898 10 0 in-vitro CBAEHM O=C(NN1C(=O)CCC1=O)c1ccc(O)cc1[O-] ZINC000039073101 351413062 /nfs/dbraw/zinc/41/30/62/351413062.db2.gz KQKXEUXBNZJKNH-UHFFFAOYSA-N -1 3 250.210 -0.108 10 0 CBAEHM O=C([O-])[C@H](Cn1ccc(=O)[nH]c1=O)NCc1ccccc1 ZINC000067896239 351612870 /nfs/dbraw/zinc/61/28/70/351612870.db2.gz FXJISMGOXGHBPY-NSHDSACASA-N -1 3 289.291 -0.220 10 0 CBAEHM Cc1ccnc(S(=O)(=O)[N-][C@H]2CCCNC2)n1 ZINC000095069261 351766114 /nfs/dbraw/zinc/76/61/14/351766114.db2.gz XSXQOSBDZZPHPA-VIFPVBQESA-N -1 3 256.331 -0.185 10 0 CBAEHM COC(=O)[C@H](Cc1ccccc1)[N-]S(N)(=O)=O ZINC000128970073 351867681 /nfs/dbraw/zinc/86/76/81/351867681.db2.gz 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endogenous,in-vitro CBAEHM CC[C@H](C)[C@H](NC(=O)[C@H](N)CCC(N)=O)C(=O)[O-] ZINC000050027593 574415044 /nfs/dbraw/zinc/41/50/44/574415044.db2.gz XITLYYAIPBBHPX-OOZYFLPDSA-N -1 3 259.306 -0.805 10 0 endogenous,in-man CBAEHM CCN1CCC[C@H](NC(=O)N2CCOC[C@H]2C(=O)[O-])C1 ZINC000250244447 656121850 /nfs/dbraw/zinc/12/18/50/656121850.db2.gz HUMOWZXHOQANPL-QWRGUYRKSA-N -1 3 285.344 -0.034 10 0 CBAEHM CCN1CCC[C@@H](NC(=O)N2CCOC[C@H]2C(=O)[O-])C1 ZINC000250244442 656122086 /nfs/dbraw/zinc/12/20/86/656122086.db2.gz HUMOWZXHOQANPL-MNOVXSKESA-N -1 3 285.344 -0.034 10 0 CBAEHM CCC[C@@H](NC(=O)[C@H]1CC(=O)N(CCN(C)C)C1)C(=O)[O-] ZINC000262304087 656130687 /nfs/dbraw/zinc/13/06/87/656130687.db2.gz QWRLJXRVPARWGB-WDEREUQCSA-N -1 3 299.371 -0.234 10 0 CBAEHM O=C(NC[C@H](O)CN1CCOCC1)c1ccccc1[O-] ZINC000129114312 351868698 /nfs/dbraw/zinc/86/86/98/351868698.db2.gz FTYSMMMBHODCGS-NSHDSACASA-N -1 3 280.324 -0.185 10 0 CBAEHM C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1C(=O)N1CC[C@]2(C1)NC(=O)[N-]C2=O ZINC000167938550 351990902 /nfs/dbraw/zinc/99/09/02/351990902.db2.gz GLTGUWWQUXNKPV-AIYANJPJSA-N -1 3 295.339 -0.144 10 0 CBAEHM C[C@@H]1NC(=O)CC[C@@H]1[N-]S(=O)(=O)c1cn(C)cn1 ZINC000282488150 352606737 /nfs/dbraw/zinc/60/67/37/352606737.db2.gz JNNLQRGZAWDHQZ-YUMQZZPRSA-N -1 3 272.330 -0.635 10 0 CBAEHM CN(C[C@H]1CCN(C)C1)S(=O)(=O)c1ncc[n-]1 ZINC000310305830 352759315 /nfs/dbraw/zinc/75/93/15/352759315.db2.gz VKBNTIJCCMQZPC-VIFPVBQESA-N -1 3 258.347 -0.018 10 0 CBAEHM CCO[C@@H]1C[C@H]1C(=O)N1CC[C@]2(C1)NC(=O)[N-]C2=O ZINC000364279490 353671227 /nfs/dbraw/zinc/67/12/27/353671227.db2.gz GPQLEHYYHLJMJA-DNSOKLHBSA-N -1 3 267.285 -0.778 10 0 CBAEHM CN(C(=O)[C@@H](N)CC(=O)[O-])[C@@H](Cc1ccccc1)C(N)=O ZINC000584604989 355033272 /nfs/dbraw/zinc/03/32/72/355033272.db2.gz JICXKIVFXHXKBV-QWRGUYRKSA-N -1 3 293.323 -0.657 10 0 CBAEHM NS(=O)(=O)N1CC[C@H](c2nnn[n-]2)c2ccccc21 ZINC000616676608 356108842 /nfs/dbraw/zinc/10/88/42/356108842.db2.gz WISXWVBOGJGVRN-QMMMGPOBSA-N -1 3 280.313 -0.255 10 0 CBAEHM NS(=O)(=O)N1CC[C@H](c2nn[n-]n2)c2ccccc21 ZINC000616676608 356108844 /nfs/dbraw/zinc/10/88/44/356108844.db2.gz WISXWVBOGJGVRN-QMMMGPOBSA-N -1 3 280.313 -0.255 10 0 CBAEHM CCn1cc(S(=O)(=O)[N-][C@H]2CCOC[C@H]2O)nc1C ZINC000625595865 356478143 /nfs/dbraw/zinc/47/81/43/356478143.db2.gz YZKPVAXXNYNHLG-VHSXEESVSA-N -1 3 289.357 -0.360 10 0 CBAEHM COCC(COC)S(=O)(=O)[N-]C[C@H](O)C(C)(C)C ZINC000641347682 357695420 /nfs/dbraw/zinc/69/54/20/357695420.db2.gz WBMLJJQGLRJBCE-JTQLQIEISA-N -1 3 283.390 -0.026 10 0 CBAEHM COCC(COC)S(=O)(=O)[N-]CC(=O)C(C)C ZINC000641426868 357704233 /nfs/dbraw/zinc/70/42/33/357704233.db2.gz WKLIHUSERVCVAP-UHFFFAOYSA-N -1 3 267.347 -0.208 10 0 CBAEHM C[C@H]1OCC[C@@H]1NC(=O)c1cn(C)c(=O)[n-]c1=O ZINC000355858246 291213891 /nfs/dbraw/zinc/21/38/91/291213891.db2.gz OOXBPPQJEYWGAH-SVRRBLITSA-N -1 3 253.258 -0.607 10 0 CBAEHM C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc([O-])cc1 ZINC000110670933 296262748 /nfs/dbraw/zinc/26/27/48/296262748.db2.gz JGCLLXWLKZCGQD-MRVPVSSYSA-N -1 3 270.310 -0.099 10 0 CBAEHM O=C1[N-]C(=O)N2CCN([C@H]3CCN(C4CC4)C3=O)C[C@@H]12 ZINC000328682565 296355273 /nfs/dbraw/zinc/35/52/73/296355273.db2.gz VRYMKCXHEWYFQJ-UWVGGRQHSA-N -1 3 278.312 -0.174 10 0 CBAEHM O=C1CN(CCNS(=O)(=O)c2ccc([O-])cc2)CCN1 ZINC000425173423 208005171 /nfs/dbraw/zinc/00/51/71/208005171.db2.gz WAAWPFLVZXTJPU-UHFFFAOYSA-N -1 3 299.352 -0.898 10 0 CBAEHM CC[C@H](C)NC(=O)C(C)S(=O)(=O)CC(=O)[O-] ZINC000020421037 171186934 /nfs/dbraw/zinc/18/69/34/171186934.db2.gz BCEWGCVDYYRDHQ-NKWVEPMBSA-N -1 3 251.304 -0.211 10 0 CBAEHM O=S1(=O)CC[C@H](NC(=S)Nc2n[nH]c(=S)[n-]2)C1 ZINC000005612963 170119796 /nfs/dbraw/zinc/11/97/96/170119796.db2.gz UKYZAYLWPTYCJW-BYPYZUCNSA-N -1 3 293.399 -0.433 10 0 CBAEHM CC(=O)O[C@@H]1NC(=O)[N-]C(=O)[C@]1(F)Br ZINC000005712027 170132396 /nfs/dbraw/zinc/13/23/96/170132396.db2.gz FQIKXLSODYKMTB-UJURSFKZSA-N -1 3 269.026 -0.224 10 0 CBAEHM O=C(Nc1n[nH]c(=S)[n-]1)N[C@H]1CCS(=O)(=O)C1 ZINC000006361450 170195262 /nfs/dbraw/zinc/19/52/62/170195262.db2.gz LGUGKQLNGDTNRT-BYPYZUCNSA-N -1 3 277.331 -0.598 10 0 CBAEHM O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1c[nH]c(=O)[n-]c1=O ZINC000006861654 170250664 /nfs/dbraw/zinc/25/06/64/170250664.db2.gz KSUYYSDUYOBUEH-RNMOGIQJSA-N -1 3 273.248 -0.625 10 0 CBAEHM COC(=O)C1CCN(CC(=O)N=C([O-])OC)CC1 ZINC000007636695 170295078 /nfs/dbraw/zinc/29/50/78/170295078.db2.gz UIFFVRFXGLBCSJ-UHFFFAOYSA-N -1 3 258.274 -0.246 10 0 CBAEHM COC(=O)[N-]C(=O)CN1CCC(C(=O)OC)CC1 ZINC000007636695 170295080 /nfs/dbraw/zinc/29/50/80/170295080.db2.gz UIFFVRFXGLBCSJ-UHFFFAOYSA-N -1 3 258.274 -0.246 10 0 CBAEHM COCCCNC(=O)C(C)S(=O)(=O)[C@@H](C)C(=O)[O-] ZINC000020421234 171187068 /nfs/dbraw/zinc/18/70/68/171187068.db2.gz DRHXFQKEESTSNN-YUMQZZPRSA-N -1 3 281.330 -0.585 10 0 CBAEHM CC[C@H](C)NC(=O)C(C)S(=O)(=O)CC(=O)[O-] ZINC000020421039 171187136 /nfs/dbraw/zinc/18/71/36/171187136.db2.gz BCEWGCVDYYRDHQ-BQBZGAKWSA-N -1 3 251.304 -0.211 10 0 CBAEHM COCCNC(=O)C(C)S(=O)(=O)[C@H](C)C(=O)[O-] ZINC000020421435 171187309 /nfs/dbraw/zinc/18/73/09/171187309.db2.gz OCVLEFNOYKOJJD-NKWVEPMBSA-N -1 3 267.303 -0.975 10 0 CBAEHM CC(C(=O)N1CCOCC1)S(=O)(=O)CCC(=O)[O-] ZINC000020421534 171187521 /nfs/dbraw/zinc/18/75/21/171187521.db2.gz MAANFXLBMKSPMC-QMMMGPOBSA-N -1 3 279.314 -0.877 10 0 CBAEHM COCCCNC(=O)C(C)S(=O)(=O)CCC(=O)[O-] ZINC000020421477 171187783 /nfs/dbraw/zinc/18/77/83/171187783.db2.gz HUKKCOHEJOTNCS-MRVPVSSYSA-N -1 3 281.330 -0.583 10 0 CBAEHM N[C@@H](CSCC(=O)NC[C@@H]1CCCO1)C(=O)[O-] ZINC000035082818 171968391 /nfs/dbraw/zinc/96/83/91/171968391.db2.gz JSDSTDNXWZLFCJ-YUMQZZPRSA-N -1 3 262.331 -0.573 10 0 CBAEHM COC(=O)[C@@H](CC(C)C)NC(=O)c1c[nH]c(=O)[n-]c1=O ZINC000035152918 172015927 /nfs/dbraw/zinc/01/59/27/172015927.db2.gz FRABPAXWXGRSKX-MRVPVSSYSA-N -1 3 283.284 -0.619 10 0 CBAEHM CCN(C(=O)CNCCC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000035386175 172167689 /nfs/dbraw/zinc/16/76/89/172167689.db2.gz XVXZFSJXDNTKKB-SECBINFHSA-N -1 3 292.357 -0.914 10 0 CBAEHM CCN1CCC(N(C)S(=O)(=O)CC(=O)[O-])CC1 ZINC000036133289 172455621 /nfs/dbraw/zinc/45/56/21/172455621.db2.gz BCXDGEGNTBBQCS-UHFFFAOYSA-N -1 3 264.347 -0.183 10 0 CBAEHM CCn1cc(S(=O)(=O)[N-][C@H](C)C(=O)N(C)C)c(N)n1 ZINC000037559636 173270748 /nfs/dbraw/zinc/27/07/48/173270748.db2.gz ALQWSLGNBBAVIQ-SSDOTTSWSA-N -1 3 289.361 -0.760 10 0 CBAEHM CCN(CCC(=O)[O-])CC(=O)N1CCN(C(C)=O)CC1 ZINC000038024858 174008313 /nfs/dbraw/zinc/00/83/13/174008313.db2.gz CTWHDMMOTJGXEY-UHFFFAOYSA-N -1 3 285.344 -0.526 10 0 CBAEHM NCc1ccc(S(=O)(=O)[N-]C[C@H]2COCCO2)s1 ZINC000038063214 174074393 /nfs/dbraw/zinc/07/43/93/174074393.db2.gz MNNWMYKRKJDQKJ-QMMMGPOBSA-N -1 3 292.382 -0.100 10 0 CBAEHM O=S(=O)([N-]C[C@H]1COCCO1)c1cnc(Cl)nc1 ZINC000038062986 174074717 /nfs/dbraw/zinc/07/47/17/174074717.db2.gz OSSPNRKHNBFYHR-ZETCQYMHSA-N -1 3 293.732 -0.176 10 0 CBAEHM COC(=O)[C@H](C)S(=O)(=O)[N-]Cc1c[nH]nc1C ZINC000042537682 174784096 /nfs/dbraw/zinc/78/40/96/174784096.db2.gz PYSMRXRUQUALMF-ZETCQYMHSA-N -1 3 261.303 -0.301 10 0 CBAEHM C[C@H](Cn1cccn1)[N-]S(=O)(=O)c1c[nH]nc1N ZINC000042538852 174784598 /nfs/dbraw/zinc/78/45/98/174784598.db2.gz IQOCACFFHOHKIQ-SSDOTTSWSA-N -1 3 270.318 -0.445 10 0 CBAEHM COC(=O)[C@H](C)CN(C)C(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000042696756 174844818 /nfs/dbraw/zinc/84/48/18/174844818.db2.gz YJHZXQGOVAFZFK-ZCFIWIBFSA-N -1 3 269.257 -0.643 10 0 CBAEHM Cc1cc(=O)[n-]c(C2CCN(C(=O)CO)CC2)n1 ZINC000072381961 176387680 /nfs/dbraw/zinc/38/76/80/176387680.db2.gz LDKFQZFMWYBFKM-UHFFFAOYSA-N -1 3 251.286 -0.223 10 0 CBAEHM O=C([O-])[C@@H]1C[C@@H]1C(=O)Nc1ccnn1C1CNC1 ZINC000725260243 545083484 /nfs/dbraw/zinc/08/34/84/545083484.db2.gz PWGSNJMVVATOSQ-JGVFFNPUSA-N -1 3 250.258 -0.313 10 0 CBAEHM Cc1nc(S(=O)(=O)[N-]CC2CC(O)C2)cn1C ZINC000091525287 334379761 /nfs/dbraw/zinc/37/97/61/334379761.db2.gz OEHLWHXXBCHIQJ-UHFFFAOYSA-N -1 3 259.331 -0.222 10 0 CBAEHM CC(C)[C@@H](CN(C)C)[N-]S(=O)(=O)c1c[nH]nc1N ZINC000049193017 519793754 /nfs/dbraw/zinc/79/37/54/519793754.db2.gz JZCLVAAWPTZSKM-MRVPVSSYSA-N -1 3 275.378 -0.144 10 0 CBAEHM CCCNC(=O)[C@@H](C)[N-]S(=O)(=O)c1c[nH]nc1N ZINC000049192721 519888593 /nfs/dbraw/zinc/88/85/93/519888593.db2.gz NYAROUQDVDCNQC-ZCFIWIBFSA-N -1 3 275.334 -0.815 10 0 CBAEHM CCOC(=O)[C@H](C)[N-]S(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000049499530 521209407 /nfs/dbraw/zinc/20/94/07/521209407.db2.gz QSEIERKJORKEMR-YUMQZZPRSA-N -1 3 299.370 -0.956 10 0 CBAEHM CCn1cc(S(=O)(=O)[N-][C@@H](C)C(=O)OC)c(N)n1 ZINC000049351965 523449163 /nfs/dbraw/zinc/44/91/63/523449163.db2.gz LRVSMCSHPGRDOE-LURJTMIESA-N -1 3 276.318 -0.675 10 0 CBAEHM COC(=O)[C@@H](C)[N-]S(=O)(=O)[C@@H](C)C(=O)OC ZINC000049498899 523549232 /nfs/dbraw/zinc/54/92/32/523549232.db2.gz LJTNMJCTSFVWIZ-RITPCOANSA-N -1 3 253.276 -0.971 10 0 CBAEHM COC(=O)[C@@H](C)S(=O)(=O)[N-][C@@H](C)C(=O)OC ZINC000049498902 523552799 /nfs/dbraw/zinc/55/27/99/523552799.db2.gz LJTNMJCTSFVWIZ-NTSWFWBYSA-N -1 3 253.276 -0.971 10 0 CBAEHM COCCN(C)CCNC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000061399852 523594092 /nfs/dbraw/zinc/59/40/92/523594092.db2.gz XHRMQDOWCSBMCH-JTQLQIEISA-N -1 3 273.333 -0.177 10 0 CBAEHM C[C@@H](O)[C@@H](NC(=O)[C@@H](CN)c1ccccc1)C(=O)[O-] ZINC000061612406 525848022 /nfs/dbraw/zinc/84/80/22/525848022.db2.gz LRDLSOVQCHDIEQ-DVVUODLYSA-N -1 3 266.297 -0.321 10 0 CBAEHM Cc1nc(CN2CCCN(CC(=O)[O-])CC2)no1 ZINC000061146502 526855871 /nfs/dbraw/zinc/85/58/71/526855871.db2.gz ZGNURGDWJYYCJN-UHFFFAOYSA-N -1 3 254.290 -0.030 10 0 CBAEHM O=C([O-])CCN1CCN(CCn2cccn2)CC1 ZINC000049326077 527590122 /nfs/dbraw/zinc/59/01/22/527590122.db2.gz FYDYZLSBZLKOFD-UHFFFAOYSA-N -1 3 252.318 -0.025 10 0 CBAEHM CSCC[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000050027712 571769199 /nfs/dbraw/zinc/76/91/99/571769199.db2.gz KAKJTZWHIUWTTD-QYNIQEEDSA-N -1 3 250.320 -0.983 10 0 endogenous,in-man CBAEHM C[C@H](O)[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000034309947 574414221 /nfs/dbraw/zinc/41/42/21/574414221.db2.gz MFEVVAXTBZELLL-WHGOUJPWSA-N -1 3 282.296 -0.788 10 0 endogenous,in-man CBAEHM CC[C@@H](C)[C@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000064219326 574415376 /nfs/dbraw/zinc/41/53/76/574415376.db2.gz QNBYCZTZNOVDMI-QNSHHTMESA-N -1 3 268.317 -0.105 10 0 endogenous,in-vitro CBAEHM CC(C)C[C@@H](NC(=O)[C@H](N)CCC(N)=O)C(=O)[O-] ZINC000050027615 571768092 /nfs/dbraw/zinc/76/80/92/571768092.db2.gz ARPVSMCNIDAQBO-HTQZYQBOSA-N -1 3 259.306 -0.805 10 0 endogenous,in-man CBAEHM CSCC[C@@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000050027709 571769052 /nfs/dbraw/zinc/76/90/52/571769052.db2.gz MWAYJIAKVUBKKP-BDAKNGLRSA-N -1 3 286.357 -0.398 10 0 endogenous,in-man CBAEHM CSCC[C@@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000050027709 571769055 /nfs/dbraw/zinc/76/90/55/571769055.db2.gz MWAYJIAKVUBKKP-BDAKNGLRSA-N -1 3 286.357 -0.398 10 0 endogenous,in-man CBAEHM CC(C)[C@@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000050027793 571769094 /nfs/dbraw/zinc/76/90/94/571769094.db2.gz BNQVUHQWZGTIBX-RKDXNWHRSA-N -1 3 254.290 -0.495 10 0 endogenous,in-man CBAEHM CS(=O)(=O)c1ccc(C(=O)CNCC(=O)[O-])cc1 ZINC000098132021 185693133 /nfs/dbraw/zinc/69/31/33/185693133.db2.gz JGJUTBOGMSVLHL-UHFFFAOYSA-N -1 3 271.294 -0.053 10 0 CBAEHM CN(C)C(=O)CCn1cc(Br)c(=O)[n-]c1=O ZINC000104257710 185946418 /nfs/dbraw/zinc/94/64/18/185946418.db2.gz CWDQDSJZNSXPAN-UHFFFAOYSA-N -1 3 290.117 -0.223 10 0 CBAEHM Cc1nn[n-]c1C(=O)N1CCC2(C[NH2+][C@H](C(=O)[O-])C2)CC1 ZINC000091452543 180159622 /nfs/dbraw/zinc/15/96/22/180159622.db2.gz NJYDEARRJLQPDM-VIFPVBQESA-N -1 3 293.327 -0.218 10 0 CBAEHM CCc1cc(=O)[n-]c(CN2CCOC[C@@H]2C(N)=O)n1 ZINC000092230831 180348025 /nfs/dbraw/zinc/34/80/25/180348025.db2.gz SGXLWVAYENAYBW-SECBINFHSA-N -1 3 266.301 -0.982 10 0 CBAEHM C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccc([O-])cc1 ZINC000110670935 186311842 /nfs/dbraw/zinc/31/18/42/186311842.db2.gz JGCLLXWLKZCGQD-QMMMGPOBSA-N -1 3 270.310 -0.099 10 0 CBAEHM COC(=O)C1(NC(=O)[C@@H](N)CC(=O)[O-])CCCCC1 ZINC000029400514 351373788 /nfs/dbraw/zinc/37/37/88/351373788.db2.gz FHWGHPSWSIKYPN-QMMMGPOBSA-N -1 3 272.301 -0.220 10 0 CBAEHM CC(C)CCS(=O)(=O)N1CC[C@]2(C1)NC(=O)[N-]C2=O ZINC000084796464 351717869 /nfs/dbraw/zinc/71/78/69/351717869.db2.gz YBQGBAFEGQBKJG-LLVKDONJSA-N -1 3 289.357 -0.354 10 0 CBAEHM O=S(=O)([N-]C[C@H]1CCCCN1)c1ncccn1 ZINC000095073320 351767567 /nfs/dbraw/zinc/76/75/67/351767567.db2.gz BYFQTJIYMNDLNY-SECBINFHSA-N -1 3 256.331 -0.103 10 0 CBAEHM COCCCNS(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O ZINC000226860156 352254176 /nfs/dbraw/zinc/25/41/76/352254176.db2.gz XAJQULGUNDDIAF-UHFFFAOYSA-N -1 3 298.320 -0.115 10 0 CBAEHM C[C@H]1O[C@@H](C)[C@H](C)[C@H]1C(=O)N1CC[C@@]2(C1)NC(=O)[N-]C2=O ZINC000252514196 352378495 /nfs/dbraw/zinc/37/84/95/352378495.db2.gz GLTGUWWQUXNKPV-FNFOWYRRSA-N -1 3 295.339 -0.144 10 0 CBAEHM COC[C@@H](N)C(=O)NCc1ccc(-c2nnn[n-]2)cc1 ZINC000262319424 352415464 /nfs/dbraw/zinc/41/54/64/352415464.db2.gz CQDKEGQJAOVONH-SNVBAGLBSA-N -1 3 276.300 -0.543 10 0 CBAEHM COC[C@@H](N)C(=O)NCc1ccc(-c2nn[n-]n2)cc1 ZINC000262319424 352415467 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188361932 /nfs/dbraw/zinc/36/19/32/188361932.db2.gz DCNSRQCJAZHMRS-JTQLQIEISA-N -1 3 280.280 -0.273 10 0 CBAEHM O=S1(=O)[N-]C([C@H]2C[C@@H](O)CN2)=Nc2ccccc21 ZINC000575434079 354936217 /nfs/dbraw/zinc/93/62/17/354936217.db2.gz ISYWMFRQGDKHCH-VXNVDRBHSA-N -1 3 267.310 -0.269 10 0 CBAEHM Cc1ncc(S(=O)(=O)[N-][C@H]2CCOC[C@@H]2O)s1 ZINC000625592178 356477059 /nfs/dbraw/zinc/47/70/59/356477059.db2.gz LDJQBKIJLOCWEU-YUMQZZPRSA-N -1 3 278.355 -0.120 10 0 CBAEHM O=C([O-])Cn1c(=O)c2ccccc2nc1N1CCNCC1 ZINC000040351790 304090576 /nfs/dbraw/zinc/09/05/76/304090576.db2.gz CRGZDLAPQPSOEL-UHFFFAOYSA-N -1 3 288.307 -0.109 10 0 CBAEHM C[C@@H](CNc1nc2nncc-2c(O)[n-]1)N1CCOCC1 ZINC000106464278 372786054 /nfs/dbraw/zinc/78/60/54/372786054.db2.gz GDAYXYKNDWDUFA-QMMMGPOBSA-N -1 3 278.316 -0.221 10 0 CBAEHM CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000004899443 170037703 /nfs/dbraw/zinc/03/77/03/170037703.db2.gz AYIZHKDZYOSOGY-IUCAKERBSA-N -1 3 286.357 -0.398 10 0 endogenous,in-man CBAEHM CSCC[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000004899443 170037704 /nfs/dbraw/zinc/03/77/04/170037704.db2.gz AYIZHKDZYOSOGY-IUCAKERBSA-N -1 3 286.357 -0.398 10 0 endogenous,in-man CBAEHM O=C1[N-]C(=O)[C@@](c2ccccc2)(C2=C[C@@H](O)[C@H](O)C=C2)N1 ZINC000006116533 170177116 /nfs/dbraw/zinc/17/71/16/170177116.db2.gz FEEKFEKCXIDMIS-LALPHHSUSA-N -1 3 286.287 -0.061 10 0 endogenous,world CBAEHM O=c1[n-]c(=O)n([C@@H]2CS[C@H](CO)O2)cc1Cl ZINC000006524110 170210002 /nfs/dbraw/zinc/21/00/02/170210002.db2.gz DVJJKFFBFIKNCE-NTSWFWBYSA-N -1 3 264.690 -0.230 10 0 CBAEHM COCCCNC(=O)C(C)S(=O)(=O)[C@H](C)C(=O)[O-] ZINC000020421235 171187111 /nfs/dbraw/zinc/18/71/11/171187111.db2.gz DRHXFQKEESTSNN-HTQZYQBOSA-N -1 3 281.330 -0.585 10 0 CBAEHM CC(C(=O)N1CCCC1)S(=O)(=O)CCC(=O)[O-] ZINC000020421543 171187624 /nfs/dbraw/zinc/18/76/24/171187624.db2.gz AEFIMWXFSFOCPX-MRVPVSSYSA-N -1 3 263.315 -0.113 10 0 CBAEHM CC(C(=O)N1CCOCC1)S(=O)(=O)CCC(=O)[O-] ZINC000020421537 171187788 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CCC[C@](C)([N-]S(=O)(=O)N1CCOCC1)C(=O)OC ZINC000035248822 172079710 /nfs/dbraw/zinc/07/97/10/172079710.db2.gz BAIXTZYXBHMIEX-NSHDSACASA-N -1 3 294.373 -0.115 10 0 CBAEHM [NH3+][C@H](CSCC(=O)[N-]C(=O)c1ccco1)C(=O)[O-] ZINC000035296455 172108747 /nfs/dbraw/zinc/10/87/47/172108747.db2.gz DKWKIUKFTWVPAG-ZCFIWIBFSA-N -1 3 272.282 -0.319 10 0 CBAEHM NC(=O)c1ccccc1NC(=O)CNCCC(=O)[O-] ZINC000035386198 172167913 /nfs/dbraw/zinc/16/79/13/172167913.db2.gz AZZVQPFGVSXCGR-UHFFFAOYSA-N -1 3 265.269 -0.212 10 0 CBAEHM C[C@]1(NC(=O)CNCCCC(=O)[O-])CCS(=O)(=O)C1 ZINC000035423264 172191735 /nfs/dbraw/zinc/19/17/35/172191735.db2.gz CCCLUQOTTAMFBK-NSHDSACASA-N -1 3 292.357 -0.866 10 0 CBAEHM CN(C)C(=O)CNS(=O)(=O)c1ccc([O-])cc1 ZINC000037225676 173045536 /nfs/dbraw/zinc/04/55/36/173045536.db2.gz OWFJVKHAKCOKPL-UHFFFAOYSA-N -1 3 258.299 -0.241 10 0 CBAEHM CS(=O)(=O)CC[N-]S(=O)(=O)c1cc(N)ccc1F ZINC000037750210 173673075 /nfs/dbraw/zinc/67/30/75/173673075.db2.gz ANVIIVAAJKDBDY-UHFFFAOYSA-N -1 3 296.345 -0.269 10 0 CBAEHM CN1CCC(N(CCO)C(=O)[C@@H]2C[C@@H]2C(=O)[O-])CC1 ZINC000037835836 173793708 /nfs/dbraw/zinc/79/37/08/173793708.db2.gz WCFOBIKESHHKJL-MNOVXSKESA-N -1 3 270.329 -0.378 10 0 CBAEHM COC(=O)C[C@H]1CCCCN1C(=O)c1c[nH]c(=O)[n-]c1=O ZINC000038026654 174012265 /nfs/dbraw/zinc/01/22/65/174012265.db2.gz BHSGWYVMAKRYQA-MRVPVSSYSA-N -1 3 295.295 -0.379 10 0 CBAEHM COC(=O)C[C@@H]1CCCCN1C(=O)c1c[nH]c(=O)[n-]c1=O ZINC000038026653 174012309 /nfs/dbraw/zinc/01/23/09/174012309.db2.gz BHSGWYVMAKRYQA-QMMMGPOBSA-N -1 3 295.295 -0.379 10 0 CBAEHM CN(CC(=O)N1CCNCC1)C(=O)c1ccc(O)cc1[O-] ZINC000038031225 174024214 /nfs/dbraw/zinc/02/42/14/174024214.db2.gz JKRAOKHFHMZUQH-UHFFFAOYSA-N -1 3 293.323 -0.398 10 0 CBAEHM CC(C)[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000039809257 174173373 /nfs/dbraw/zinc/17/33/73/174173373.db2.gz YTPLVNUZZOBFFC-WPRPVWTQSA-N -1 3 271.317 -0.839 10 0 CBAEHM N[N-]S(=O)(=O)c1cncc(Br)c1 ZINC000044243131 175155985 /nfs/dbraw/zinc/15/59/85/175155985.db2.gz MVZFOGKEFVMVAS-UHFFFAOYSA-N -1 3 252.093 -0.004 10 0 CBAEHM NC(=O)C[N-]S(=O)(=O)c1cncc(Br)c1 ZINC000044243395 175156111 /nfs/dbraw/zinc/15/61/11/175156111.db2.gz BGEDTDQGKFDRLF-UHFFFAOYSA-N -1 3 294.130 -0.392 10 0 CBAEHM COC(=O)C[C@H](NC(=O)N[C@H]1CCN(C)C1)C(=O)[O-] ZINC000071338018 176128751 /nfs/dbraw/zinc/12/87/51/176128751.db2.gz PKSAEGJDTJNCNB-YUMQZZPRSA-N -1 3 273.289 -0.994 10 0 CBAEHM CC1(C)C[C@@H]1C(=O)N1CC[C@]2(C1)NC(=O)[N-]C2=O ZINC000228672179 544498639 /nfs/dbraw/zinc/49/86/39/544498639.db2.gz UKRBXMKRWKWCPS-JMCQJSRRSA-N -1 3 251.286 -0.157 10 0 CBAEHM COc1nc(NC(=O)[C@@H]2C[C@H](OC)CN2C)n[n-]1 ZINC000436887008 544592880 /nfs/dbraw/zinc/59/28/80/544592880.db2.gz NMBFJSJMIPLMTQ-BQBZGAKWSA-N -1 3 255.278 -0.529 10 0 CBAEHM COc1nnc(NC(=O)[C@@H]2C[C@H](OC)CN2C)[n-]1 ZINC000436887008 544592884 /nfs/dbraw/zinc/59/28/84/544592884.db2.gz NMBFJSJMIPLMTQ-BQBZGAKWSA-N -1 3 255.278 -0.529 10 0 CBAEHM COc1n[n-]c(NC(=O)[C@@H]2C[C@H](OC)CN2C)n1 ZINC000436887008 544592889 /nfs/dbraw/zinc/59/28/89/544592889.db2.gz NMBFJSJMIPLMTQ-BQBZGAKWSA-N -1 3 255.278 -0.529 10 0 CBAEHM C[C@@H]1CCCN(C(=O)[C@H]2CNCCOC2)[C@H]1C(=O)[O-] ZINC000663282325 419832169 /nfs/dbraw/zinc/83/21/69/419832169.db2.gz ZJNMWWUEQNXOQK-OUAUKWLOSA-N -1 3 270.329 -0.066 10 0 CBAEHM NC[C@@H]([N-]S(=O)(=O)[C@H]1CCOC1)C(F)(F)F ZINC000669380876 544747855 /nfs/dbraw/zinc/74/78/55/544747855.db2.gz ZJQMWIVEBBISAD-NTSWFWBYSA-N -1 3 262.253 -0.416 10 0 CBAEHM CCO[C@@H]1C[C@@H]1C(=O)N1CC[C@@]2(C1)NC(=O)[N-]C2=O ZINC000364279503 420035124 /nfs/dbraw/zinc/03/51/24/420035124.db2.gz GPQLEHYYHLJMJA-SXMVTHIZSA-N -1 3 267.285 -0.778 10 0 CBAEHM CN1C[C@@H](C[N-]S(=O)(=O)c2c[nH]cn2)CC1=O ZINC000681820580 545051612 /nfs/dbraw/zinc/05/16/12/545051612.db2.gz AUFZHJBEUZBSTJ-SSDOTTSWSA-N -1 3 258.303 -0.834 10 0 CBAEHM CO[C@H](C(=O)[O-])C(=O)Nc1ccnn1C1CNC1 ZINC000725259714 545083464 /nfs/dbraw/zinc/08/34/64/545083464.db2.gz HKKBMDBIZFBUQH-QMMMGPOBSA-N -1 3 254.246 -0.935 10 0 CBAEHM COC(=O)CS(=O)(=O)[N-]Cc1cccc(N)n1 ZINC000725270705 545083923 /nfs/dbraw/zinc/08/39/23/545083923.db2.gz QKXLJOXKPQXRFH-UHFFFAOYSA-N -1 3 259.287 -0.744 10 0 CBAEHM O=c1[n-]c(=O)n([C@@H]2CC[C@@H](CO)O2)cc1Br ZINC000000039863 304813833 /nfs/dbraw/zinc/81/38/33/304813833.db2.gz MREZUWMZVPBIEE-FSPLSTOPSA-N -1 3 291.101 -0.031 10 0 CBAEHM CC(=O)NCCC(=O)N1CCCN(CC(=O)[O-])CC1 ZINC000061144992 519654704 /nfs/dbraw/zinc/65/47/04/519654704.db2.gz AHBQZPYSAZPASE-UHFFFAOYSA-N -1 3 271.317 -0.869 10 0 CBAEHM CCOC(=O)CCS(=O)(=O)[N-][C@@H](C)C(=O)OCC ZINC000049499227 520696350 /nfs/dbraw/zinc/69/63/50/520696350.db2.gz BTLAZEHASNVQKV-QMMMGPOBSA-N -1 3 281.330 -0.189 10 0 CBAEHM CCOC(=O)[C@H](C)[N-]S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000049499525 521209631 /nfs/dbraw/zinc/20/96/31/521209631.db2.gz QSEIERKJORKEMR-JGVFFNPUSA-N -1 3 299.370 -0.956 10 0 CBAEHM CS(=O)(=O)c1ccc([C@H](O)[C@H](N)C(=O)[O-])cc1 ZINC000062723386 525264546 /nfs/dbraw/zinc/26/45/46/525264546.db2.gz OTAAFSSMHIARNW-IUCAKERBSA-N -1 3 259.283 -0.465 10 0 CBAEHM Cn1c(=O)[n-]nc1SC[C@](C)([NH2+]C1CC1)C(=O)[O-] ZINC000061593573 527020215 /nfs/dbraw/zinc/02/02/15/527020215.db2.gz IUJMHPMRNLLTKC-JTQLQIEISA-N -1 3 272.330 -0.204 10 0 CBAEHM C[C@@H](O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000002530801 560187557 /nfs/dbraw/zinc/18/75/57/560187557.db2.gz MFEVVAXTBZELLL-GGVZMXCHSA-N -1 3 282.296 -0.788 10 0 endogenous,in-vitro CBAEHM CC(C)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000014439793 571705785 /nfs/dbraw/zinc/70/57/85/571705785.db2.gz VLDVBZICYBVQHB-DTWKUNHWSA-N -1 3 254.290 -0.495 10 0 endogenous,in-man CBAEHM CC(C)[C@@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000014439793 571705788 /nfs/dbraw/zinc/70/57/88/571705788.db2.gz VLDVBZICYBVQHB-DTWKUNHWSA-N -1 3 254.290 -0.495 10 0 endogenous,in-man CBAEHM NC(=O)C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-] ZINC000040472579 571763272 /nfs/dbraw/zinc/76/32/72/571763272.db2.gz BXNGIHFNNNSEOS-ZJUUUORDSA-N -1 3 279.296 -0.999 10 0 endogenous,in-man CBAEHM CC[C@H](C)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-] ZINC000050026945 571765511 /nfs/dbraw/zinc/76/55/11/571765511.db2.gz XITLYYAIPBBHPX-ACLDMZEESA-N -1 3 259.306 -0.805 10 0 endogenous,in-vitro CBAEHM O=C(CN1CC(=O)[N-]C1=O)N1CCN2CCCC[C@@H]2C1 ZINC000111563160 582115235 /nfs/dbraw/zinc/11/52/35/582115235.db2.gz NJPASKGFHAVONV-SNVBAGLBSA-N -1 3 280.328 -0.765 10 0 CBAEHM O=C(c1ccc(O)cc1[O-])N1CCOC[C@H]1CO ZINC000168594543 656082062 /nfs/dbraw/zinc/08/20/62/656082062.db2.gz PLHUJGQGGMIICN-MRVPVSSYSA-N -1 3 253.254 -0.069 10 0 CBAEHM O=C(c1cc2c(cc1[O-])OCO2)N1CCOC[C@@H]1CO ZINC000912416458 657255274 /nfs/dbraw/zinc/25/52/74/657255274.db2.gz BCIUPBXCQAGTTD-QMMMGPOBSA-N -1 3 281.264 -0.046 10 0 CBAEHM