smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ncn(CC(=O)[O-])c2c(=O)[nH]c1=O ZINC000000039683 342670931 /nfs/dbraw/zinc/67/09/31/342670931.db2.gz AGASXISVTOCAIF-UHFFFAOYSA-N -1 0 224.176 -1.492 50 0 biogenic,in-vitro BAAARM Cn1c2ncn(CC(=O)[O-])c2c(=O)n(C)c1=O ZINC000000057633 342672055 /nfs/dbraw/zinc/67/20/55/342672055.db2.gz HCYFGRCYSCXKNQ-UHFFFAOYSA-N -1 0 238.203 -1.482 50 0 in-man BAAARM O=c1ccc(=O)n([C@H]2CC(=O)[C@@H]3OC[C@H]2O3)[n-]1 ZINC000000098342 182785352 /nfs/dbraw/zinc/78/53/52/182785352.db2.gz DGSIMEVNVKAFAF-WVBSTYLSSA-N -1 0 238.199 -1.208 50 0 BAAARM CCOC(=O)[C@@H](C)Nc1n[nH]c(=O)[n-]c1=O ZINC000000139197 170248073 /nfs/dbraw/zinc/24/80/73/170248073.db2.gz JAZSDZFJRYEBSM-SCSAIBSYSA-N -1 0 228.208 -1.178 50 0 BAAARM CCOC(=O)[C@H](C)Nc1n[nH]c(=O)[n-]c1=O ZINC000000139199 170269253 /nfs/dbraw/zinc/26/92/53/170269253.db2.gz JAZSDZFJRYEBSM-BYPYZUCNSA-N -1 0 228.208 -1.178 50 0 BAAARM O=C([O-])COCC(=O)N[C@H]1CCCCNC1=O ZINC000000153334 383833603 /nfs/dbraw/zinc/83/36/03/383833603.db2.gz GSZQUZGOQDNDID-ZETCQYMHSA-N -1 0 244.247 -1.128 50 0 BAAARM O=C([O-])COCC(=O)N[C@@H]1CCCCNC1=O ZINC000000153338 182468707 /nfs/dbraw/zinc/46/87/07/182468707.db2.gz GSZQUZGOQDNDID-SSDOTTSWSA-N -1 0 244.247 -1.128 50 0 BAAARM O=C([O-])[C@H](CO)NC(=O)c1cncc(O)c1 ZINC000000182880 182285358 /nfs/dbraw/zinc/28/53/58/182285358.db2.gz NKUUBZSAYZZZBH-ZETCQYMHSA-N -1 0 226.188 -1.038 50 0 BAAARM O=C([O-])[C@@H](CO)NC(=O)c1cncc(O)c1 ZINC000000182882 182323553 /nfs/dbraw/zinc/32/35/53/182323553.db2.gz NKUUBZSAYZZZBH-SSDOTTSWSA-N -1 0 226.188 -1.038 50 0 BAAARM CN(C)C(=O)CCNc1n[nH]c(=O)[n-]c1=O ZINC000000349179 172361200 /nfs/dbraw/zinc/36/12/00/172361200.db2.gz JNJQFPYYYLRIJQ-UHFFFAOYSA-N -1 0 227.224 -1.652 50 0 BAAARM O=C([O-])CCCN1C(=O)N[C@H]2NC(=O)N[C@@H]21 ZINC000000356302 383856134 /nfs/dbraw/zinc/85/61/34/383856134.db2.gz HSVUDFVAYXDLST-PHDIDXHHSA-N -1 0 228.208 -1.159 50 0 BAAARM O=C([O-])CCCN1C(=O)N[C@@H]2NC(=O)N[C@@H]21 ZINC000000356303 182438724 /nfs/dbraw/zinc/43/87/24/182438724.db2.gz HSVUDFVAYXDLST-NTSWFWBYSA-N -1 0 228.208 -1.159 50 0 BAAARM O=C([O-])CCCN1C(=O)N[C@H]2NC(=O)N[C@H]21 ZINC000000356304 383859635 /nfs/dbraw/zinc/85/96/35/383859635.db2.gz HSVUDFVAYXDLST-RITPCOANSA-N -1 0 228.208 -1.159 50 0 BAAARM O=C([O-])CCCN1C(=O)N[C@@H]2NC(=O)N[C@H]21 ZINC000000356305 383860151 /nfs/dbraw/zinc/86/01/51/383860151.db2.gz HSVUDFVAYXDLST-WDSKDSINSA-N -1 0 228.208 -1.159 50 0 BAAARM CN1C(=O)N(C)[C@@H]2[C@@H]1NC(=O)N2CC(=O)[O-] ZINC000000356433 342684704 /nfs/dbraw/zinc/68/47/04/342684704.db2.gz PPMXHIAQRHEMAT-RITPCOANSA-N -1 0 228.208 -1.254 50 0 BAAARM CN1C(=O)N(C)[C@H]2[C@@H]1NC(=O)N2CC(=O)[O-] ZINC000000356434 342684686 /nfs/dbraw/zinc/68/46/86/342684686.db2.gz PPMXHIAQRHEMAT-PHDIDXHHSA-N -1 0 228.208 -1.254 50 0 BAAARM CN1C(=O)N(C)[C@@H]2[C@H]1NC(=O)N2CC(=O)[O-] ZINC000000356435 342684693 /nfs/dbraw/zinc/68/46/93/342684693.db2.gz PPMXHIAQRHEMAT-WDSKDSINSA-N -1 0 228.208 -1.254 50 0 BAAARM CN1C(=O)N(C)[C@@H]2NC(=O)N(CC(=O)[O-])[C@H]21 ZINC000000356436 342684711 /nfs/dbraw/zinc/68/47/11/342684711.db2.gz PPMXHIAQRHEMAT-NTSWFWBYSA-N -1 0 228.208 -1.254 50 0 BAAARM O=C([O-])CCC(=O)N1CCNC(=O)C1 ZINC000000359169 383860331 /nfs/dbraw/zinc/86/03/31/383860331.db2.gz MGEFIOXTZYMZPX-UHFFFAOYSA-N -1 0 200.194 -1.190 50 0 BAAARM O=C([O-])CNC(=O)c1nc2ncccn2n1 ZINC000000373243 182465933 /nfs/dbraw/zinc/46/59/33/182465933.db2.gz OPVKAJXZPPRJFN-UHFFFAOYSA-N -1 0 221.176 -1.061 50 0 BAAARM Cn1c(CC(=O)[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000000392599 188273447 /nfs/dbraw/zinc/27/34/47/188273447.db2.gz UNYOWLZOZCPSKF-UHFFFAOYSA-N -1 0 238.203 -1.413 50 0 BAAARM Cn1c(=O)[nH]c2ncn(CC(=O)[O-])c2c1=O ZINC000000489479 180610337 /nfs/dbraw/zinc/61/03/37/180610337.db2.gz GRKPBYMNZNPJTK-UHFFFAOYSA-N -1 0 224.176 -1.492 50 0 BAAARM O=C([O-])CCC(=O)Nc1c[nH]c(=O)[nH]c1=O ZINC000000517234 346956995 /nfs/dbraw/zinc/95/69/95/346956995.db2.gz CXDIZLKQXIXIIU-UHFFFAOYSA-N -1 0 227.176 -1.134 50 0 BAAARM O=C([O-])CNC(=O)c1cc(=O)[nH]c(=O)[nH]1 ZINC000000969509 385703275 /nfs/dbraw/zinc/70/32/75/385703275.db2.gz KXUHDDGHQOKAAP-UHFFFAOYSA-N -1 0 213.149 -2.122 50 0 BAAARM O=C([O-])c1cc(=O)n(CCO)c(=O)[nH]1 ZINC000001005034 350978875 /nfs/dbraw/zinc/97/88/75/350978875.db2.gz JUYJMQNDFCMXIL-UHFFFAOYSA-N -1 0 200.150 -1.773 50 0 BAAARM Nn1cnn2c(SCC(=O)[O-])nnc12 ZINC000001023510 383886778 /nfs/dbraw/zinc/88/67/78/383886778.db2.gz OHIDZRAKHGTFHJ-UHFFFAOYSA-N -1 0 214.210 -1.184 50 0 BAAARM CCOC(=O)CNc1n[nH]c(=O)[n-]c1=O ZINC000001042130 170228102 /nfs/dbraw/zinc/22/81/02/170228102.db2.gz YMIOAQJXYDVOQF-UHFFFAOYSA-N -1 0 214.181 -1.567 50 0 BAAARM O=C([O-])Cn1nnc(N2CCOCC2)n1 ZINC000001044468 383886719 /nfs/dbraw/zinc/88/67/19/383886719.db2.gz AGKORJOODJHGHF-UHFFFAOYSA-N -1 0 213.197 -1.406 50 0 BAAARM CCS(=O)(=O)c1nnc(=O)[nH]c1[O-] ZINC000001065733 351001210 /nfs/dbraw/zinc/00/12/10/351001210.db2.gz HAVLSXSJQAKKEX-UHFFFAOYSA-N -1 0 205.195 -1.748 50 0 BAAARM O=C([O-])CCN1C(=O)N[C@H]2NC(=O)N[C@@H]21 ZINC000001066233 182444987 /nfs/dbraw/zinc/44/49/87/182444987.db2.gz VKJHKVYLLWVYJU-RFZPGFLSSA-N -1 0 214.181 -1.549 50 0 BAAARM O=C([O-])CCN1C(=O)N[C@@H]2NC(=O)N[C@@H]21 ZINC000001066235 383889679 /nfs/dbraw/zinc/88/96/79/383889679.db2.gz VKJHKVYLLWVYJU-CRCLSJGQSA-N -1 0 214.181 -1.549 50 0 BAAARM O=C([O-])CCN1C(=O)N[C@H]2NC(=O)N[C@H]21 ZINC000001066237 383888223 /nfs/dbraw/zinc/88/82/23/383888223.db2.gz VKJHKVYLLWVYJU-UHNVWZDZSA-N -1 0 214.181 -1.549 50 0 BAAARM O=C([O-])CCN1C(=O)N[C@@H]2NC(=O)N[C@H]21 ZINC000001066238 383889507 /nfs/dbraw/zinc/88/95/07/383889507.db2.gz VKJHKVYLLWVYJU-WHFBIAKZSA-N -1 0 214.181 -1.549 50 0 BAAARM O=C([O-])Cc1nonc1NCn1cnnn1 ZINC000001087721 385740499 /nfs/dbraw/zinc/74/04/99/385740499.db2.gz JWKYBYVTZBDWTP-UHFFFAOYSA-N -1 0 225.168 -1.247 50 0 BAAARM O=C([O-])c1nonc1NCn1cnnn1 ZINC000001087922 182598887 /nfs/dbraw/zinc/59/88/87/182598887.db2.gz YYSXYGJJDMHKTD-UHFFFAOYSA-N -1 0 211.141 -1.176 50 0 BAAARM COC(=O)CNc1n[nH]c(=O)[n-]c1=O ZINC000001232291 342698210 /nfs/dbraw/zinc/69/82/10/342698210.db2.gz ZUIRCVDOLUPWDN-UHFFFAOYSA-N -1 0 200.154 -1.957 50 0 BAAARM CC(C)CS(=O)(=O)c1nnc(=O)[nH]c1[O-] ZINC000001266331 188158771 /nfs/dbraw/zinc/15/87/71/188158771.db2.gz SPIKSXBLECPCIM-UHFFFAOYSA-N -1 0 233.249 -1.112 50 0 BAAARM CN(C)S(=O)(=O)c1n[nH]c(=O)[n-]c1=O ZINC000001269279 172516848 /nfs/dbraw/zinc/51/68/48/172516848.db2.gz UYOVAAMPSLQZHD-UHFFFAOYSA-N -1 0 220.210 -2.292 50 0 BAAARM COC(=O)[C@H]1CC(=O)NN(S(C)(=O)=O)C1 ZINC000001400449 383897170 /nfs/dbraw/zinc/89/71/70/383897170.db2.gz BLNFPUJYTALGTQ-YFKPBYRVSA-N -1 0 236.249 -1.528 50 0 BAAARM C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-] ZINC000001669440 342707865 /nfs/dbraw/zinc/70/78/65/342707865.db2.gz VGPWRRFOPXVGOH-BYPYZUCNSA-N -1 0 203.198 -2.349 50 0 BAAARM Cn1c2c(ncn2CC(=O)[O-])c(=O)n(C)c1=O ZINC000001692470 342709418 /nfs/dbraw/zinc/70/94/18/342709418.db2.gz BGEGJDQJVUMDLU-UHFFFAOYSA-N -1 0 238.203 -1.482 50 0 BAAARM [NH3+][C@@H](COC(=O)CCC(=O)[O-])C(=O)[O-] ZINC000001718548 342711260 /nfs/dbraw/zinc/71/12/60/342711260.db2.gz ZAHSBRLHJRVFAU-BYPYZUCNSA-N -1 0 205.166 -1.194 50 0 BAAARM [NH3+][C@@H](CCC(=O)[O-])C(=O)NCC(=O)[O-] ZINC000001731776 342711521 /nfs/dbraw/zinc/71/15/21/342711521.db2.gz LSPKYLAFTPBWIL-BYPYZUCNSA-N -1 0 204.182 -1.621 50 0 endogenous,in-man BAAARM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[O-] ZINC000001750764 346211546 /nfs/dbraw/zinc/21/15/46/346211546.db2.gz DUQNKULQIUCHAK-UHFFFAOYSA-N -1 0 206.179 -1.382 50 0 BAAARM [NH3+][C@@H](CS(=O)(=O)CC(=O)[O-])C(=O)[O-] ZINC000001768908 538108657 /nfs/dbraw/zinc/10/86/57/538108657.db2.gz PSVSDDKFFZCXRC-VKHMYHEASA-N -1 0 211.195 -2.102 50 0 BAAARM O=c1[n-]c(=O)c(SCCCO)n[nH]1 ZINC000001907383 359310172 /nfs/dbraw/zinc/31/01/72/359310172.db2.gz RVEPWHVOPOXUBI-UHFFFAOYSA-N -1 0 203.223 -1.067 50 0 BAAARM O=C([O-])/C=C/C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000001919729 359398355 /nfs/dbraw/zinc/39/83/55/359398355.db2.gz VOYVSADGIRQSIM-UGQQDIOTSA-N -1 0 233.245 -1.070 50 0 BAAARM O=C([O-])[C@]1(O)C[C@H](O)[C@H](O)[C@H]([C@H](O)CO)O1 ZINC000002042987 383945882 /nfs/dbraw/zinc/94/58/82/383945882.db2.gz NNLZBVFSCVTSLA-DSONUZEHSA-N -1 0 238.192 -3.377 50 0 BAAARM CN1CCN(NC(=O)/C=C/C(=O)[O-])CC1 ZINC000002086385 173091142 /nfs/dbraw/zinc/09/11/42/173091142.db2.gz JEXOQMKLSSJHCO-NSCUHMNNSA-N -1 0 213.237 -1.094 50 0 BAAARM Cn1c2nc(=NN)[n-]nc2c(=O)n(C)c1=O ZINC000002095024 363113403 /nfs/dbraw/zinc/11/34/03/363113403.db2.gz TYKZZOGNUXTXHQ-UHFFFAOYSA-N -1 0 223.196 -2.292 50 0 BAAARM O=C([O-])CCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1 ZINC000002106570 388613356 /nfs/dbraw/zinc/61/33/56/388613356.db2.gz YXJAAHGOKMAUFI-UHFFFAOYSA-N -1 0 241.203 -1.342 50 0 BAAARM CNC(=O)CCNc1n[nH]c(=O)[n-]c1=O ZINC000002127851 363261323 /nfs/dbraw/zinc/26/13/23/363261323.db2.gz XWIFXFJHCPUUMO-UHFFFAOYSA-N -1 0 213.197 -1.994 50 0 BAAARM O=S(=O)([O-])C[C@@H](O)CN1CCOCC1 ZINC000002149410 342716255 /nfs/dbraw/zinc/71/62/55/342716255.db2.gz NUFBIAUZAMHTSP-ZETCQYMHSA-N -1 0 225.266 -1.433 50 0 in-vitro BAAARM O=S(=O)([O-])C[C@H](O)CN1CCOCC1 ZINC000002149411 342716328 /nfs/dbraw/zinc/71/63/28/342716328.db2.gz NUFBIAUZAMHTSP-SSDOTTSWSA-N -1 0 225.266 -1.433 50 0 in-vitro BAAARM CC(C)[C@H](NC(=O)CNC(=O)C[NH3+])C(=O)[O-] ZINC000002165165 342716524 /nfs/dbraw/zinc/71/65/24/342716524.db2.gz OLPPXYMMIARYAL-QMMMGPOBSA-N -1 0 231.252 -1.713 50 0 BAAARM C[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000002242980 342717339 /nfs/dbraw/zinc/71/73/39/342717339.db2.gz VYZAGTDAHUIRQA-WHFBIAKZSA-N -1 0 218.209 -1.232 50 0 endogenous,in-man BAAARM O=C(CNc1n[nH]c(=O)[n-]c1=O)NCCO ZINC000002271797 368183214 /nfs/dbraw/zinc/18/32/14/368183214.db2.gz OGUPWYLMPBXJSV-UHFFFAOYSA-N -1 0 229.196 -3.021 50 0 BAAARM O=S(=O)([O-])[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000002371866 370172095 /nfs/dbraw/zinc/17/20/95/370172095.db2.gz ARQIGMQNYUNRHF-IMJSIDKUSA-N -1 0 216.236 -1.968 50 0 BAAARM O=S(=O)([O-])[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000002371867 182915735 /nfs/dbraw/zinc/91/57/35/182915735.db2.gz ARQIGMQNYUNRHF-IUYQGCFVSA-N -1 0 216.236 -1.968 50 0 BAAARM CC(C)C(=O)NCC(=O)NCC(=O)[O-] ZINC000002384486 342719539 /nfs/dbraw/zinc/71/95/39/342719539.db2.gz HZXKIWTUQWWSDX-UHFFFAOYSA-N -1 0 202.210 -1.041 50 0 biogenic,in-vitro BAAARM C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000002384790 342719599 /nfs/dbraw/zinc/71/95/99/342719599.db2.gz WQXXXVRAFAKQJM-WHFBIAKZSA-N -1 0 218.209 -1.232 50 0 endogenous,in-man BAAARM CC(C)C[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)[O-] ZINC000002384921 383961352 /nfs/dbraw/zinc/96/13/52/383961352.db2.gz CCBIBMKQNXHNIN-ZETCQYMHSA-N -1 0 245.279 -1.323 50 0 BAAARM O=CN1CCN(C(=O)/C=C/C(=O)[O-])CC1 ZINC000002385478 384150292 /nfs/dbraw/zinc/15/02/92/384150292.db2.gz DKNWGBJATURZNA-OWOJBTEDSA-N -1 0 212.205 -1.072 50 0 BAAARM O=C([O-])C(=O)N1CCN(CCO)CC1 ZINC000002457179 383967611 /nfs/dbraw/zinc/96/76/11/383967611.db2.gz ABBUFXWJBRTBBA-UHFFFAOYSA-N -1 0 202.210 -1.793 50 0 BAAARM O=C([O-])CCC(=O)N1CCN(CCO)CC1 ZINC000002457182 383965826 /nfs/dbraw/zinc/96/58/26/383965826.db2.gz NZOSAPDTJDBHFA-UHFFFAOYSA-N -1 0 230.264 -1.012 50 0 BAAARM CCCOC(=O)CNc1n[nH]c(=O)[n-]c1=O ZINC000002472023 169297317 /nfs/dbraw/zinc/29/73/17/169297317.db2.gz NENJTHGSTLZGBQ-UHFFFAOYSA-N -1 0 228.208 -1.177 50 0 BAAARM NC(=O)CSc1n[nH]c(=O)[n-]c1=O ZINC000002473610 181240493 /nfs/dbraw/zinc/24/04/93/181240493.db2.gz UNWJVERVZAOFLU-UHFFFAOYSA-N -1 0 202.195 -1.552 50 0 BAAARM COC(=O)[C@H](C)Nc1n[nH]c(=O)[n-]c1=O ZINC000002473625 173787911 /nfs/dbraw/zinc/78/79/11/173787911.db2.gz LUEDGUMEGFTLJE-VKHMYHEASA-N -1 0 214.181 -1.568 50 0 BAAARM COC(=O)[C@@H](C)Nc1n[nH]c(=O)[n-]c1=O ZINC000002473627 342721079 /nfs/dbraw/zinc/72/10/79/342721079.db2.gz LUEDGUMEGFTLJE-GSVOUGTGSA-N -1 0 214.181 -1.568 50 0 BAAARM CC(C)OC(=O)CNc1n[nH]c(=O)[n-]c1=O ZINC000002473650 167160455 /nfs/dbraw/zinc/16/04/55/167160455.db2.gz BATVMZYFZGVUEP-UHFFFAOYSA-N -1 0 228.208 -1.178 50 0 BAAARM CC[C@H](Nc1n[nH]c(=O)[n-]c1=O)C(=O)OC ZINC000002475925 342721241 /nfs/dbraw/zinc/72/12/41/342721241.db2.gz UMSACCDTECHDOP-BYPYZUCNSA-N -1 0 228.208 -1.178 50 0 BAAARM CC[C@@H](Nc1n[nH]c(=O)[n-]c1=O)C(=O)OC ZINC000002475926 342721352 /nfs/dbraw/zinc/72/13/52/342721352.db2.gz UMSACCDTECHDOP-SCSAIBSYSA-N -1 0 228.208 -1.178 50 0 BAAARM C[C@H](C(=O)[O-])N1C(=O)N[C@@H]2NC(=O)N[C@H]21 ZINC000002505749 383965659 /nfs/dbraw/zinc/96/56/59/383965659.db2.gz RTILMVAHPIJRJE-UZBSEBFBSA-N -1 0 214.181 -1.550 50 0 BAAARM NC(=O)N1CCN(C(=O)CC(=O)[O-])CC1 ZINC000002528807 181251603 /nfs/dbraw/zinc/25/16/03/181251603.db2.gz RCKGCHQYHMNAIY-UHFFFAOYSA-N -1 0 215.209 -1.316 50 0 BAAARM O=P([O-])([O-])OC[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O ZINC000002562340 383976402 /nfs/dbraw/zinc/97/64/02/383976402.db2.gz XYTKBMAMGDBXPU-BXKVDMCESA-N -1 0 244.136 -2.423 50 0 in-vitro BAAARM CCOC(=O)CN1C(=O)[N-]C(=O)C1=O ZINC000002567176 170218104 /nfs/dbraw/zinc/21/81/04/170218104.db2.gz AGEBXKKZQBCBAA-UHFFFAOYSA-N -1 0 200.150 -1.372 50 0 BAAARM [NH3+]CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000002567986 181354309 /nfs/dbraw/zinc/35/43/09/181354309.db2.gz IEFJWDNGDZAYNZ-BYPYZUCNSA-N -1 0 204.182 -1.621 50 0 endogenous,in-man BAAARM [NH3+][C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000002597015 342725953 /nfs/dbraw/zinc/72/59/53/342725953.db2.gz LAFKUZYWNCHOHT-WHFBIAKZSA-N -1 0 234.208 -2.260 50 0 endogenous,in-man BAAARM O=C([O-])/C=C/C(=O)NN1CCOCC1 ZINC000002738766 187410389 /nfs/dbraw/zinc/41/03/89/187410389.db2.gz UUDQEAHYPKZNCP-OWOJBTEDSA-N -1 0 200.194 -1.009 50 0 BAAARM NC(=O)NCCCC[C@H](NC(N)=O)C(=O)[O-] ZINC000003394329 181258079 /nfs/dbraw/zinc/25/80/79/181258079.db2.gz MIKBDBZLKXLZTM-YFKPBYRVSA-N -1 0 232.240 -1.054 50 0 BAAARM NC(=O)NCCCC[C@@H](NC(N)=O)C(=O)[O-] ZINC000003394332 181258309 /nfs/dbraw/zinc/25/83/09/181258309.db2.gz MIKBDBZLKXLZTM-RXMQYKEDSA-N -1 0 232.240 -1.054 50 0 BAAARM CN(C)C(=O)/C=c1/[nH]c(=O)/c(=C/C(=O)[O-])s1 ZINC000003768462 172353701 /nfs/dbraw/zinc/35/37/01/172353701.db2.gz WQIABSYXZKSCSA-GLIMQPGKSA-N -1 0 242.256 -1.830 50 0 BAAARM CCOC(=O)/C=c1/[nH]c(=O)/c(=C/C(=O)[O-])s1 ZINC000003768506 170183681 /nfs/dbraw/zinc/18/36/81/170183681.db2.gz DYACBTMYBPXBOE-GLIMQPGKSA-N -1 0 243.240 -1.355 50 0 BAAARM C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O ZINC000003830725 384029357 /nfs/dbraw/zinc/02/93/57/384029357.db2.gz ZWAOHEXOSAUJHY-GPJNPLOBSA-N -1 0 246.194 -1.685 50 0 in-vitro BAAARM C[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O ZINC000003830726 384028780 /nfs/dbraw/zinc/02/87/80/384028780.db2.gz ZWAOHEXOSAUJHY-VBKNIRINSA-N -1 0 246.194 -1.685 50 0 BAAARM C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O ZINC000003830727 384029657 /nfs/dbraw/zinc/02/96/57/384029657.db2.gz ZWAOHEXOSAUJHY-YQHTUYAKSA-N -1 0 246.194 -1.685 50 0 world BAAARM C[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O ZINC000003830728 384027667 /nfs/dbraw/zinc/02/76/67/384027667.db2.gz ZWAOHEXOSAUJHY-IPFTVGSRSA-N -1 0 246.194 -1.685 50 0 BAAARM O=S(=O)([O-])O[C@@H]1CCS(=O)(=O)C1 ZINC000003865751 342738427 /nfs/dbraw/zinc/73/84/27/342738427.db2.gz ZZXUSZUYCQXMJY-SCSAIBSYSA-N -1 0 216.236 -1.007 50 0 BAAARM O=S(=O)([O-])O[C@H]1CCS(=O)(=O)C1 ZINC000003865752 182913743 /nfs/dbraw/zinc/91/37/43/182913743.db2.gz ZZXUSZUYCQXMJY-BYPYZUCNSA-N -1 0 216.236 -1.007 50 0 BAAARM O=C([O-])CNC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000003865791 384032017 /nfs/dbraw/zinc/03/20/17/384032017.db2.gz PRLDEUJATMYYNY-RXMQYKEDSA-N -1 0 236.249 -1.443 50 0 BAAARM O=C([O-])CNC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000003865792 384031190 /nfs/dbraw/zinc/03/11/90/384031190.db2.gz PRLDEUJATMYYNY-YFKPBYRVSA-N -1 0 236.249 -1.443 50 0 BAAARM [NH3+][C@H](CCC(=O)NCS(=O)(=O)[O-])C(=O)[O-] ZINC000003872193 345679875 /nfs/dbraw/zinc/67/98/75/345679875.db2.gz HCMBCMVOCRJSME-SCSAIBSYSA-N -1 0 240.237 -1.860 50 0 in-vitro BAAARM [NH3+][C@H](CCC(=O)NCC(=O)[O-])C(=O)[O-] ZINC000003995565 574412144 /nfs/dbraw/zinc/41/21/44/574412144.db2.gz ACIJGUBIMXQCMF-SCSAIBSYSA-N -1 0 204.182 -1.621 50 0 endogenous,in-vitro BAAARM O=C([O-])CN1C(=O)N[C@@H]2NC(=O)N[C@@H]21 ZINC000004008781 182460461 /nfs/dbraw/zinc/46/04/61/182460461.db2.gz TWHIGVSBJZXTDM-IUYQGCFVSA-N -1 0 200.154 -1.939 50 0 BAAARM O=C([O-])CN1C(=O)N[C@@H]2NC(=O)N[C@H]21 ZINC000004008782 182460793 /nfs/dbraw/zinc/46/07/93/182460793.db2.gz TWHIGVSBJZXTDM-IMJSIDKUSA-N -1 0 200.154 -1.939 50 0 BAAARM O=C([O-])CN1C(=O)N[C@H]2NC(=O)N[C@@H]21 ZINC000004008783 384035210 /nfs/dbraw/zinc/03/52/10/384035210.db2.gz TWHIGVSBJZXTDM-QWWZWVQMSA-N -1 0 200.154 -1.939 50 0 BAAARM O=C([O-])CN1C(=O)N[C@H]2NC(=O)N[C@H]21 ZINC000004008784 384035231 /nfs/dbraw/zinc/03/52/31/384035231.db2.gz TWHIGVSBJZXTDM-DMTCNVIQSA-N -1 0 200.154 -1.939 50 0 BAAARM C[C@@H](C(=O)[O-])N1C(=O)N[C@@H]2NC(=O)N[C@@H]21 ZINC000004008802 342740781 /nfs/dbraw/zinc/74/07/81/342740781.db2.gz RTILMVAHPIJRJE-YVZJFKFKSA-N -1 0 214.181 -1.550 50 0 BAAARM C[C@H](C(=O)[O-])N1C(=O)N[C@@H]2NC(=O)N[C@@H]21 ZINC000004008803 342740878 /nfs/dbraw/zinc/74/08/78/342740878.db2.gz RTILMVAHPIJRJE-FLRLBIABSA-N -1 0 214.181 -1.550 50 0 BAAARM C[C@@H](C(=O)[O-])N1C(=O)N[C@@H]2NC(=O)N[C@H]21 ZINC000004008804 342740705 /nfs/dbraw/zinc/74/07/05/342740705.db2.gz RTILMVAHPIJRJE-HZLVTQRSSA-N -1 0 214.181 -1.550 50 0 BAAARM O=c1ccc(=O)n([C@@H]2CCS(=O)(=O)C2)[n-]1 ZINC000004009632 411187722 /nfs/dbraw/zinc/18/77/22/411187722.db2.gz TVCFZOSMONZEEV-ZCFIWIBFSA-N -1 0 230.245 -1.104 50 0 BAAARM O=c1ccc(=O)n([C@H]2CCS(=O)(=O)C2)[n-]1 ZINC000004009633 182998518 /nfs/dbraw/zinc/99/85/18/182998518.db2.gz TVCFZOSMONZEEV-LURJTMIESA-N -1 0 230.245 -1.104 50 0 BAAARM O=C([O-])C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000004029831 384034805 /nfs/dbraw/zinc/03/48/05/384034805.db2.gz GLEOIKLQBZNKJZ-WDSKDSINSA-N -1 0 230.220 -1.218 50 0 endogenous,in-man BAAARM O=S(=O)([O-])[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000004110719 372145856 /nfs/dbraw/zinc/14/58/56/372145856.db2.gz ARQIGMQNYUNRHF-QWWZWVQMSA-N -1 0 216.236 -1.968 50 0 BAAARM O=S(=O)([O-])[C@H]1CS(=O)(=O)C[C@H]1O ZINC000004110721 182914343 /nfs/dbraw/zinc/91/43/43/182914343.db2.gz ARQIGMQNYUNRHF-DMTCNVIQSA-N -1 0 216.236 -1.968 50 0 BAAARM Cn1nc(SCC(=O)[O-])c(=O)n(C)c1=O ZINC000004218575 384046708 /nfs/dbraw/zinc/04/67/08/384046708.db2.gz PEQFARLCQPNYLS-UHFFFAOYSA-N -1 0 231.233 -1.344 50 0 BAAARM O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O ZINC000004228241 384047213 /nfs/dbraw/zinc/04/72/13/384047213.db2.gz KTVPXOYAKDPRHY-TXICZTDVSA-N -1 0 230.109 -2.465 50 0 endogenous,in-man BAAARM O=C([O-])CCC(=O)NCCN1CCNC1=O ZINC000004324703 384056708 /nfs/dbraw/zinc/05/67/08/384056708.db2.gz KFMVWANSQMQXOL-UHFFFAOYSA-N -1 0 229.236 -1.007 50 0 BAAARM O=C([O-])COCC(=O)NCCN1CCNC1=O ZINC000004324704 384057041 /nfs/dbraw/zinc/05/70/41/384057041.db2.gz IBOXDPWBZIELIK-UHFFFAOYSA-N -1 0 245.235 -1.771 50 0 BAAARM O=c1[nH]cc(NS(=O)(=O)[O-])c(=O)[nH]1 ZINC000004429444 342748108 /nfs/dbraw/zinc/74/81/08/342748108.db2.gz ZZRMMIWUJLCXPF-UHFFFAOYSA-N -1 0 207.167 -1.722 50 0 BAAARM CCOC(=O)c1[n-][nH]c2c(O)[nH]c(=O)c1-2 ZINC000004484374 170192032 /nfs/dbraw/zinc/19/20/32/170192032.db2.gz LWLGITAHISGTDL-QWWZWVQMSA-N -1 0 211.177 -1.010 50 0 BAAARM CC(C)C[C@@H]([NH3+])C(=O)N[C@H](CO)C(=O)[O-] ZINC000004556685 346250521 /nfs/dbraw/zinc/25/05/21/346250521.db2.gz XGDCYUQSFDQISZ-RNFRBKRXSA-N -1 0 218.253 -1.079 50 0 endogenous,in-man BAAARM O=C([O-])[C@@H](O)Cn1ccc(=O)[nH]c1=O ZINC000004591809 343450714 /nfs/dbraw/zinc/45/07/14/343450714.db2.gz UKDKLERRUBDEEP-BYPYZUCNSA-N -1 0 200.150 -2.018 50 0 BAAARM O=C([O-])[C@H](O)Cn1ccc(=O)[nH]c1=O ZINC000004591810 343450771 /nfs/dbraw/zinc/45/07/71/343450771.db2.gz UKDKLERRUBDEEP-SCSAIBSYSA-N -1 0 200.150 -2.018 50 0 BAAARM CC[C@H](C(=O)[O-])N1C(=O)N[C@@H]2NC(=O)N[C@@H]21 ZINC000004593521 171236095 /nfs/dbraw/zinc/23/60/95/171236095.db2.gz MFTQWNDYFASAIL-MROZADKFSA-N -1 0 228.208 -1.160 50 0 BAAARM CC[C@H](C(=O)[O-])N1C(=O)N[C@@H]2NC(=O)N[C@H]21 ZINC000004593523 171236344 /nfs/dbraw/zinc/23/63/44/171236344.db2.gz MFTQWNDYFASAIL-WISUUJSJSA-N -1 0 228.208 -1.160 50 0 BAAARM CN1CCN(C(=O)COCC(=O)[O-])CC1 ZINC000004704321 173066693 /nfs/dbraw/zinc/06/66/93/173066693.db2.gz UQMHJYLCLDCGON-UHFFFAOYSA-N -1 0 216.237 -1.138 50 0 BAAARM O=C([O-])COCC(=O)N1CCOCC1 ZINC000004704332 182468703 /nfs/dbraw/zinc/46/87/03/182468703.db2.gz LPRIGGREXSBJPR-UHFFFAOYSA-N -1 0 203.194 -1.054 50 0 BAAARM CC[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000004763075 387233407 /nfs/dbraw/zinc/23/34/07/387233407.db2.gz CLRVCHISGBHJSZ-WHFBIAKZSA-N -1 0 218.209 -1.232 50 0 BAAARM CC[C@@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000004763081 387233201 /nfs/dbraw/zinc/23/32/01/387233201.db2.gz CLRVCHISGBHJSZ-UHNVWZDZSA-N -1 0 218.209 -1.232 50 0 BAAARM CC[C@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000004763084 387234537 /nfs/dbraw/zinc/23/45/37/387234537.db2.gz CLRVCHISGBHJSZ-CRCLSJGQSA-N -1 0 218.209 -1.232 50 0 BAAARM CC[C@@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000004763089 387233704 /nfs/dbraw/zinc/23/37/04/387233704.db2.gz CLRVCHISGBHJSZ-RFZPGFLSSA-N -1 0 218.209 -1.232 50 0 BAAARM O=CN1CCN(C(=O)COCC(=O)[O-])CC1 ZINC000004775485 384979359 /nfs/dbraw/zinc/97/93/59/384979359.db2.gz KYCCEYDIVXOWAD-UHFFFAOYSA-N -1 0 230.220 -1.612 50 0 BAAARM C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-] ZINC000004899454 384089015 /nfs/dbraw/zinc/08/90/15/384089015.db2.gz YIJVJUARZXCJJP-WHFBIAKZSA-N -1 0 200.194 -1.146 50 0 BAAARM Cc1nnc2[nH]c(C(=O)[O-])c(CCO)c(=O)n12 ZINC000004945556 180447022 /nfs/dbraw/zinc/44/70/22/180447022.db2.gz VTDSJGZIGKAWHI-UHFFFAOYSA-N -1 0 238.203 -1.041 50 0 BAAARM COC(=O)CNS(=O)(=O)[N-]c1ncccn1 ZINC000004955570 343273317 /nfs/dbraw/zinc/27/33/17/343273317.db2.gz HSXSSORGGQMHJA-UHFFFAOYSA-N -1 0 246.248 -1.104 50 0 BAAARM O=C(CNc1n[nH]c(=S)[n-]c1=O)NCCO ZINC000005009568 385454941 /nfs/dbraw/zinc/45/49/41/385454941.db2.gz BSMTUACINZCMRS-UHFFFAOYSA-N -1 0 245.264 -1.652 50 0 BAAARM O=C([O-])/C=C/C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000005035015 187757769 /nfs/dbraw/zinc/75/77/69/187757769.db2.gz VOYVSADGIRQSIM-IPWVHJGXSA-N -1 0 233.245 -1.070 50 0 BAAARM Cn1c([O-])c2c(=O)c3nc[nH]c3nc-2n(C)c1=O ZINC000005126685 344956568 /nfs/dbraw/zinc/95/65/68/344956568.db2.gz WLPIWAZJHDUPCX-UHFFFAOYSA-N -1 0 247.214 -1.198 50 0 BAAARM Nc1nc2ncc(C(=O)[O-])nc2c(=O)[nH]1 ZINC000005127809 181794994 /nfs/dbraw/zinc/79/49/94/181794994.db2.gz QABAUCFGPWONOG-UHFFFAOYSA-N -1 0 207.149 -1.007 50 0 endogenous,in-man BAAARM N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@@H]12 ZINC000005187721 342759842 /nfs/dbraw/zinc/75/98/42/342759842.db2.gz BQIMPGFMMOZASS-FBCQKBJTSA-N -1 0 230.245 -1.440 50 0 BAAARM N[C@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@@H]12 ZINC000005187725 342759940 /nfs/dbraw/zinc/75/99/40/342759940.db2.gz BQIMPGFMMOZASS-FFWSUHOLSA-N -1 0 230.245 -1.440 50 0 BAAARM N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@H]12 ZINC000005187731 358420936 /nfs/dbraw/zinc/42/09/36/358420936.db2.gz BQIMPGFMMOZASS-CLZZGJSISA-N -1 0 230.245 -1.440 50 0 in-vitro BAAARM N[C@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@H]12 ZINC000005187736 342759854 /nfs/dbraw/zinc/75/98/54/342759854.db2.gz BQIMPGFMMOZASS-MHTLYPKNSA-N -1 0 230.245 -1.440 50 0 BAAARM C[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-] ZINC000005273553 384109776 /nfs/dbraw/zinc/10/97/76/384109776.db2.gz YIJVJUARZXCJJP-UHNVWZDZSA-N -1 0 200.194 -1.146 50 0 BAAARM C[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)[O-] ZINC000005273554 384110230 /nfs/dbraw/zinc/11/02/30/384110230.db2.gz YIJVJUARZXCJJP-CRCLSJGQSA-N -1 0 200.194 -1.146 50 0 BAAARM C[C@@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)[O-] ZINC000005273555 175844976 /nfs/dbraw/zinc/84/49/76/175844976.db2.gz YIJVJUARZXCJJP-RFZPGFLSSA-N -1 0 200.194 -1.146 50 0 BAAARM [NH3+][C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000005273795 342761313 /nfs/dbraw/zinc/76/13/13/342761313.db2.gz LAFKUZYWNCHOHT-UHNVWZDZSA-N -1 0 234.208 -2.260 50 0 endogenous,in-man BAAARM [NH3+][C@H](CO)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000005273796 342761195 /nfs/dbraw/zinc/76/11/95/342761195.db2.gz LAFKUZYWNCHOHT-RFZPGFLSSA-N -1 0 234.208 -2.260 50 0 endogenous,in-man BAAARM [NH3+][C@@H](CO)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000005273797 342761189 /nfs/dbraw/zinc/76/11/89/342761189.db2.gz LAFKUZYWNCHOHT-CRCLSJGQSA-N -1 0 234.208 -2.260 50 0 endogenous,in-man BAAARM CC(C)(CO)[C@H](O)C(=O)NCCC(=O)[O-] ZINC000005356858 187930149 /nfs/dbraw/zinc/93/01/49/187930149.db2.gz GHOKWGTUZJEAQD-SSDOTTSWSA-N -1 0 219.237 -1.043 50 0 endogenous,world BAAARM CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] ZINC000005356910 342762488 /nfs/dbraw/zinc/76/24/88/342762488.db2.gz GHOKWGTUZJEAQD-ZETCQYMHSA-N -1 0 219.237 -1.043 50 0 endogenous,world BAAARM Nc1nc(N)c(N)c(OS(=O)(=O)[O-])n1 ZINC000005425214 342763975 /nfs/dbraw/zinc/76/39/75/342763975.db2.gz DJUGBKWOBAOTFA-UHFFFAOYSA-N -1 0 221.198 -1.595 50 0 in-vitro BAAARM O=C([O-])[C@H]1CCCNC(=N[N+](=O)[O-])N1 ZINC000005426136 346219945 /nfs/dbraw/zinc/21/99/45/346219945.db2.gz FJWMOVGCXKOKPT-SCSAIBSYSA-N -1 0 202.170 -1.040 50 0 BAAARM O=C([O-])[C@@H]1CCCNC(=N[N+](=O)[O-])N1 ZINC000005426236 182512256 /nfs/dbraw/zinc/51/22/56/182512256.db2.gz FJWMOVGCXKOKPT-BYPYZUCNSA-N -1 0 202.170 -1.040 50 0 BAAARM C[C@H](C(=O)[O-])N1C(=O)N[C@H]2NC(=O)N[C@H]21 ZINC000005720972 176583526 /nfs/dbraw/zinc/58/35/26/176583526.db2.gz RTILMVAHPIJRJE-JJYYJPOSSA-N -1 0 214.181 -1.550 50 0 BAAARM CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]21 ZINC000005743385 174906878 /nfs/dbraw/zinc/90/68/78/174906878.db2.gz ARLHNNCXXBIZOI-GLPGPYIRSA-N -1 0 218.205 -1.342 50 0 BAAARM CC(=O)NC1C(=O)NC(=S)N=C1[O-] ZINC000005829542 384133527 /nfs/dbraw/zinc/13/35/27/384133527.db2.gz UXGDYJYUKVHOHF-UHFFFAOYSA-N -1 0 201.207 -1.978 50 0 BAAARM O=S(=O)([O-])[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000005830003 342770401 /nfs/dbraw/zinc/77/04/01/342770401.db2.gz PLICPKOWHZITQE-DVKNGEFBSA-N -1 0 243.237 -3.753 50 0 in-vitro BAAARM CCO[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000005861416 386709206 /nfs/dbraw/zinc/70/92/06/386709206.db2.gz IWJBVMJWSPZNJH-UQGZVRACSA-N -1 0 222.193 -2.085 50 0 endogenous,world BAAARM CC[C@H](C(=O)[O-])N1C(=O)N[C@H]2NC(=O)N[C@H]21 ZINC000005960801 171236960 /nfs/dbraw/zinc/23/69/60/171236960.db2.gz MFTQWNDYFASAIL-WDCZJNDASA-N -1 0 228.208 -1.160 50 0 BAAARM CO[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000005998328 342772538 /nfs/dbraw/zinc/77/25/38/342772538.db2.gz BOFXVYGDIRCHEQ-GHQVIJFQSA-N -1 0 208.166 -2.475 50 0 in-vitro BAAARM NS(=O)(=O)c1cnccc1S(=O)(=O)[O-] ZINC000006088314 181532675 /nfs/dbraw/zinc/53/26/75/181532675.db2.gz ZXZTVEIDPPEUET-UHFFFAOYSA-N -1 0 238.246 -1.024 50 0 BAAARM Nc1nc2nc(C(=O)[O-])cnc2c(=O)[nH]1 ZINC000006090930 358429851 /nfs/dbraw/zinc/42/98/51/358429851.db2.gz NZLJLZVXWBEGCE-UHFFFAOYSA-N -1 0 207.149 -1.055 50 0 in-vitro BAAARM [NH3+][C@H](CS(=O)(=O)CC(=O)[O-])C(=O)[O-] ZINC000006184883 537886452 /nfs/dbraw/zinc/88/64/52/537886452.db2.gz PSVSDDKFFZCXRC-GSVOUGTGSA-N -1 0 211.195 -2.102 50 0 BAAARM Cc1n[nH]c(-n2[n-]c(=O)ccc2=O)nc1=O ZINC000006506349 385337000 /nfs/dbraw/zinc/33/70/00/385337000.db2.gz IXFILUATYOVNAT-UHFFFAOYSA-N -1 0 221.176 -1.687 50 0 BAAARM O=c1[n-]c(=O)c(Sc2nc[nH]n2)n[nH]1 ZINC000006657841 360549584 /nfs/dbraw/zinc/54/95/84/360549584.db2.gz PHGOUIUVWUZFCB-UHFFFAOYSA-N -1 0 212.194 -1.273 50 0 BAAARM C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC1=O ZINC000008076668 384194323 /nfs/dbraw/zinc/19/43/23/384194323.db2.gz GWFWPFQFBPEFQN-WHFBIAKZSA-N -1 0 200.194 -1.146 50 0 BAAARM O=C([O-])c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O ZINC000008672837 342801830 /nfs/dbraw/zinc/80/18/30/342801830.db2.gz INBMIKBNWMSDGM-UHFFFAOYSA-N -1 0 224.132 -1.590 50 0 BAAARM CS(=O)(=O)N1CCN(CC(=O)[O-])CC1 ZINC000008699056 384209145 /nfs/dbraw/zinc/20/91/45/384209145.db2.gz ASTVJVUMCHLFHE-UHFFFAOYSA-N -1 0 222.266 -1.352 50 0 BAAARM Cc1[nH][nH]c(=O)c1C1(O)C(=O)[N-]C(=O)NC1=O ZINC000009420343 388433437 /nfs/dbraw/zinc/43/34/37/388433437.db2.gz PVJQOAYGDXDOQF-UHFFFAOYSA-N -1 0 240.175 -2.023 50 0 BAAARM O=c1cc(C[P@](=O)([O-])O)[nH]c(=O)[nH]1 ZINC000012296982 349948274 /nfs/dbraw/zinc/94/82/74/349948274.db2.gz IBWBMIQZXYWJBU-UHFFFAOYSA-N -1 0 206.094 -1.259 50 0 BAAARM Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)[O-])CC(=O)N2 ZINC000012297000 342848767 /nfs/dbraw/zinc/84/87/67/342848767.db2.gz VSVWBIAPXAMJKY-UWTATZPHSA-N -1 0 224.176 -1.138 50 0 BAAARM Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)[O-])CC(=O)N2 ZINC000012297001 342848704 /nfs/dbraw/zinc/84/87/04/342848704.db2.gz VSVWBIAPXAMJKY-REOHCLBHSA-N -1 0 224.176 -1.138 50 0 BAAARM O=C([O-])Cn1nnnc1CN1CCOCC1 ZINC000012363418 384313980 /nfs/dbraw/zinc/31/39/80/384313980.db2.gz MPCICFLJQGKRJO-UHFFFAOYSA-N -1 0 227.224 -1.410 50 0 BAAARM O=C([O-])CCn1nnnc1CN1CCOCC1 ZINC000012363420 384312571 /nfs/dbraw/zinc/31/25/71/384312571.db2.gz PGYQZWRRWBGWSU-UHFFFAOYSA-N -1 0 241.251 -1.020 50 0 BAAARM C[C@H](C(=O)[O-])N1C(=O)N[C@H]2NC(=O)N[C@@H]21 ZINC000012660693 370929255 /nfs/dbraw/zinc/92/92/55/370929255.db2.gz RTILMVAHPIJRJE-BXXZVTAOSA-N -1 0 214.181 -1.550 50 0 BAAARM NC(=O)CNc1n[nH]c(=S)[n-]c1=O ZINC000013545782 181238481 /nfs/dbraw/zinc/23/84/81/181238481.db2.gz OWNGGIDXZQSTBU-UHFFFAOYSA-N -1 0 201.211 -1.237 50 0 BAAARM O=c1cc(C[P@@](=O)([O-])CO)[nH]c(=O)[nH]1 ZINC000013726173 342870950 /nfs/dbraw/zinc/87/09/50/342870950.db2.gz IGASVYQYZDEZSR-UHFFFAOYSA-N -1 0 220.121 -1.217 50 0 BAAARM [NH3+][C@@]1(C(=O)[O-])CS(=O)(=O)[C@H]2[C@H](C(=O)[O-])[C@H]21 ZINC000013910898 342873616 /nfs/dbraw/zinc/87/36/16/342873616.db2.gz AVDUGNCTZRCAHH-MDASVERJSA-N -1 0 235.217 -2.104 50 0 in-man BAAARM CC[C@H](C(=O)[O-])N1C(=O)N[C@H]2NC(=O)N[C@@H]21 ZINC000014943670 171236178 /nfs/dbraw/zinc/23/61/78/171236178.db2.gz MFTQWNDYFASAIL-UOWFLXDJSA-N -1 0 228.208 -1.160 50 0 BAAARM O=c1c2ccccc2c(=O)c1=N[N-]c1nn[nH]n1 ZINC000015636573 355221745 /nfs/dbraw/zinc/22/17/45/355221745.db2.gz KPMKFZADMYKOGO-UHFFFAOYSA-N -1 0 242.198 -1.123 50 0 BAAARM [NH3+][C@H](COC(=O)CCC(=O)[O-])C(=O)[O-] ZINC000017146007 347231808 /nfs/dbraw/zinc/23/18/08/347231808.db2.gz ZAHSBRLHJRVFAU-SCSAIBSYSA-N -1 0 205.166 -1.194 50 0 BAAARM Cn1c2[n-]c(=O)nnc2c(=O)n(C)c1=O ZINC000017283847 363064786 /nfs/dbraw/zinc/06/47/86/363064786.db2.gz MMOSHKRLQYNTDY-UHFFFAOYSA-N -1 0 209.165 -1.872 50 0 BAAARM CN(C)S(=O)(=O)NCC(=O)NCC(=O)[O-] ZINC000019203425 172514154 /nfs/dbraw/zinc/51/41/54/172514154.db2.gz VQPPPUCYDPNVCK-UHFFFAOYSA-N -1 0 239.253 -2.417 50 0 BAAARM O=C([O-])CN1CC[NH+](CC(=O)[O-])CC1 ZINC000019366645 384516406 /nfs/dbraw/zinc/51/64/06/384516406.db2.gz JERMFLFKXHHROS-UHFFFAOYSA-N -1 0 202.210 -1.227 50 0 BAAARM NS(=O)(=O)N1CCC[C@@H](C(=O)[O-])C1 ZINC000019437815 342948603 /nfs/dbraw/zinc/94/86/03/342948603.db2.gz KBLUCECLFHXBOP-RXMQYKEDSA-N -1 0 208.239 -1.014 50 0 BAAARM NS(=O)(=O)N1CCC[C@H](C(=O)[O-])C1 ZINC000019437817 342948632 /nfs/dbraw/zinc/94/86/32/342948632.db2.gz KBLUCECLFHXBOP-YFKPBYRVSA-N -1 0 208.239 -1.014 50 0 BAAARM O=C([O-])[C@@H]1CCCN(C(=O)Cn2cnnn2)C1 ZINC000019470858 356257437 /nfs/dbraw/zinc/25/74/37/356257437.db2.gz VIWPKNIZUSBGAG-SSDOTTSWSA-N -1 0 239.235 -1.004 50 0 BAAARM O=C([O-])[C@H]1CCCN(C(=O)Cn2cnnn2)C1 ZINC000019470860 356257360 /nfs/dbraw/zinc/25/73/60/356257360.db2.gz VIWPKNIZUSBGAG-ZETCQYMHSA-N -1 0 239.235 -1.004 50 0 BAAARM NS(=O)(=O)N1CCC(C(=O)[O-])CC1 ZINC000019483131 342949414 /nfs/dbraw/zinc/94/94/14/342949414.db2.gz RHSCFCIWXIKLFP-UHFFFAOYSA-N -1 0 208.239 -1.014 50 0 BAAARM CCN1CCN(CC(=O)[O-])C(=O)C1=O ZINC000019506538 342950142 /nfs/dbraw/zinc/95/01/42/342950142.db2.gz CWMVFOSETYRVLU-UHFFFAOYSA-N -1 0 200.194 -1.238 50 0 BAAARM CCCOC(=O)Cc1n[nH]c(=O)[n-]c1=O ZINC000019790612 169298417 /nfs/dbraw/zinc/29/84/17/169298417.db2.gz LYPKTTBSLULQJR-UHFFFAOYSA-N -1 0 213.193 -1.046 50 0 BAAARM O=c1cn[n-]c(NCCN2CCOCC2)n1 ZINC000019793983 183006281 /nfs/dbraw/zinc/00/62/81/183006281.db2.gz JNQSFFVTGDNPBD-UHFFFAOYSA-N -1 0 225.252 -1.091 50 0 BAAARM O=c1[nH]c([O-])c(CN2CCOCC2)c(=O)[nH]1 ZINC000019797617 342958174 /nfs/dbraw/zinc/95/81/74/342958174.db2.gz YPXGGSJLJXAEPY-UHFFFAOYSA-N -1 0 227.220 -1.399 50 0 BAAARM O=C([O-])C[C@H](C(=O)[O-])[NH+]1CCNCC1 ZINC000020135881 384582150 /nfs/dbraw/zinc/58/21/50/384582150.db2.gz GVRXFKQNZUWVAF-ZCFIWIBFSA-N -1 0 202.210 -1.181 50 0 BAAARM O=C([O-])C[C@@H](C(=O)[O-])[NH+]1CCNCC1 ZINC000020135885 384580945 /nfs/dbraw/zinc/58/09/45/384580945.db2.gz GVRXFKQNZUWVAF-LURJTMIESA-N -1 0 202.210 -1.181 50 0 BAAARM NC(=O)C1CCN(C(=O)C(=O)[O-])CC1 ZINC000020185001 181216467 /nfs/dbraw/zinc/21/64/67/181216467.db2.gz HZJHXJIPZQQWNV-UHFFFAOYSA-N -1 0 200.194 -1.205 50 0 BAAARM NC(=O)CNS(=O)(=O)c1c[nH]c(C(=O)[O-])c1 ZINC000020213407 181235593 /nfs/dbraw/zinc/23/55/93/181235593.db2.gz DCSBSJMOHRNRCR-UHFFFAOYSA-N -1 0 247.232 -1.524 50 0 BAAARM O=C([O-])CNC(=O)c1c[nH]c(=O)[nH]c1=O ZINC000020244589 384602513 /nfs/dbraw/zinc/60/25/13/384602513.db2.gz HNEYLBPIDFRPFM-UHFFFAOYSA-N -1 0 213.149 -2.122 50 0 BAAARM CN1CCN(S(=O)(=O)CC(=O)[O-])CC1 ZINC000020244718 173091648 /nfs/dbraw/zinc/09/16/48/173091648.db2.gz LTEMSUYSUQCRGJ-UHFFFAOYSA-N -1 0 222.266 -1.352 50 0 BAAARM O=C([O-])CCNS(=O)(=O)N1CCOCC1 ZINC000020254812 182447173 /nfs/dbraw/zinc/44/71/73/182447173.db2.gz OCRRVJTZTZTCBS-UHFFFAOYSA-N -1 0 238.265 -1.372 50 0 BAAARM NC(=O)c1cn(CC(=O)[O-])c(=O)[nH]c1=O ZINC000020283657 181308138 /nfs/dbraw/zinc/30/81/38/181308138.db2.gz XOCUBEHFERLZFJ-UHFFFAOYSA-N -1 0 213.149 -2.280 50 0 BAAARM C[C@@H](Sc1n[nH]c(=O)[n-]c1=O)C(N)=O ZINC000022204271 643537373 /nfs/dbraw/zinc/53/73/73/643537373.db2.gz OALCSTVYCJOJSQ-UWTATZPHSA-N -1 0 216.222 -1.576 50 0 BAAARM C[C@H](Sc1n[nH]c(=O)[n-]c1=O)C(N)=O ZINC000022204275 643537713 /nfs/dbraw/zinc/53/77/13/643537713.db2.gz OALCSTVYCJOJSQ-REOHCLBHSA-N -1 0 216.222 -1.576 50 0 BAAARM Nc1nc(N)nc([N-]c2nc(N)nc(N)n2)n1 ZINC000022205721 181785162 /nfs/dbraw/zinc/78/51/62/181785162.db2.gz YZEZMSPGIPTEBA-UHFFFAOYSA-N -1 0 235.215 -1.871 50 0 BAAARM CC(=O)N1CS(=O)(=O)C[C@@H]1C(=O)[O-] ZINC000026421509 322868289 /nfs/dbraw/zinc/86/82/89/322868289.db2.gz IKGVYLRTBMTYAG-RXMQYKEDSA-N -1 0 207.207 -1.326 50 0 BAAARM CC(=O)N1CS(=O)(=O)C[C@H]1C(=O)[O-] ZINC000026421513 188282735 /nfs/dbraw/zinc/28/27/35/188282735.db2.gz IKGVYLRTBMTYAG-YFKPBYRVSA-N -1 0 207.207 -1.326 50 0 BAAARM Cn1c2nc(N)[nH]c(=O)c2nc(C(=O)[O-])c1=O ZINC000028538931 343547497 /nfs/dbraw/zinc/54/74/97/343547497.db2.gz YJAYGCWNOOVXSV-UHFFFAOYSA-N -1 0 237.175 -1.703 50 0 BAAARM CO[C@H]1O[C@H](CO)[C@@H](O)[C@H]2[C@@H]1[C@H]2C(=O)[O-] ZINC000032107182 368375006 /nfs/dbraw/zinc/37/50/06/368375006.db2.gz ARLHNNCXXBIZOI-BDIBXJNUSA-N -1 0 218.205 -1.342 50 0 BAAARM Cn1cc(S(=O)(=O)NCC(=O)[O-])cn1 ZINC000032627252 343238763 /nfs/dbraw/zinc/23/87/63/343238763.db2.gz BZNSBMMNELCTGC-UHFFFAOYSA-N -1 0 219.222 -1.217 50 0 BAAARM COCCN1C[C@@H](C(=O)NCC(=O)[O-])CC1=O ZINC000033434936 174316916 /nfs/dbraw/zinc/31/69/16/174316916.db2.gz HZEQAQZWISOSLK-ZETCQYMHSA-N -1 0 244.247 -1.318 50 0 BAAARM COCCN1C[C@H](C(=O)NCC(=O)[O-])CC1=O ZINC000033434937 174318126 /nfs/dbraw/zinc/31/81/26/174318126.db2.gz HZEQAQZWISOSLK-SSDOTTSWSA-N -1 0 244.247 -1.318 50 0 BAAARM O=C([O-])C[C@@H]1NC(=O)[C@H]2CCCN2C1=O ZINC000034017184 182480494 /nfs/dbraw/zinc/48/04/94/182480494.db2.gz PBWKYOKRCLSNEK-NTSWFWBYSA-N -1 0 212.205 -1.050 50 0 BAAARM O=C([O-])C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O ZINC000034017185 182480948 /nfs/dbraw/zinc/48/09/48/182480948.db2.gz PBWKYOKRCLSNEK-WDSKDSINSA-N -1 0 212.205 -1.050 50 0 BAAARM COCCN(CC(=O)[O-])S(C)(=O)=O ZINC000035287475 174286136 /nfs/dbraw/zinc/28/61/36/174286136.db2.gz BGMHWNQDOPAWKX-UHFFFAOYSA-N -1 0 211.239 -1.021 50 0 BAAARM NS(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000035651612 343301308 /nfs/dbraw/zinc/30/13/08/343301308.db2.gz MELFTMQIKRPKGQ-UHFFFAOYSA-N -1 0 205.195 -1.385 50 0 BAAARM Cn1c2[nH]c(CCC(=O)[O-])nc2c(=O)[nH]c1=O ZINC000036047638 180609201 /nfs/dbraw/zinc/60/92/01/180609201.db2.gz YHGZELDCUZIIRE-UHFFFAOYSA-N -1 0 238.203 -1.033 50 0 BAAARM O=C1[N-]C(=O)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000036378396 343317037 /nfs/dbraw/zinc/31/70/37/343317037.db2.gz YKMXWWNVVFTAQV-SCSAIBSYSA-N -1 0 232.217 -1.748 50 0 BAAARM O=C1[N-]C(=O)N([C@H]2CCS(=O)(=O)C2)C1=O ZINC000036378397 343316962 /nfs/dbraw/zinc/31/69/62/343316962.db2.gz YKMXWWNVVFTAQV-BYPYZUCNSA-N -1 0 232.217 -1.748 50 0 BAAARM Cn1ncnc1C(O)(C(=O)[O-])c1ncnn1C ZINC000036379844 383901180 /nfs/dbraw/zinc/90/11/80/383901180.db2.gz VZBUFJCNYYXHKW-UHFFFAOYSA-N -1 0 238.207 -1.736 50 0 BAAARM O=C1[N-]C(=O)N(CCCN2CCOCC2)C1=O ZINC000037393652 343344527 /nfs/dbraw/zinc/34/45/27/343344527.db2.gz JWDKFGULYNGENK-UHFFFAOYSA-N -1 0 241.247 -1.213 50 0 BAAARM O=C([O-])[C@]1(O)C[C@H](O)[C@H](O)[C@@H]([C@H](O)CO)O1 ZINC000038590366 343377458 /nfs/dbraw/zinc/37/74/58/343377458.db2.gz NNLZBVFSCVTSLA-ZWGHOWJVSA-N -1 0 238.192 -3.377 50 0 BAAARM Cn1c(=O)c(=O)[n-]c2c(=O)n(C)c(=O)n(C)c21 ZINC000039125300 372876988 /nfs/dbraw/zinc/87/69/88/372876988.db2.gz YWRFZIOFTLJXQH-UHFFFAOYSA-N -1 0 238.203 -2.376 50 0 BAAARM NC(=O)C1CCN(C(=O)COCC(=O)[O-])CC1 ZINC000041072534 181216805 /nfs/dbraw/zinc/21/68/05/181216805.db2.gz KGHJXMUXEIHOJK-UHFFFAOYSA-N -1 0 244.247 -1.189 50 0 BAAARM CS(=O)(=O)[N-]C(=O)Cn1ccccc1=O ZINC000042278892 388275401 /nfs/dbraw/zinc/27/54/01/388275401.db2.gz AEDQAIQTCYANNU-UHFFFAOYSA-N -1 0 230.245 -1.076 50 0 BAAARM O=C1[N-]C(=O)N(CCn2ccnc2)C1=O ZINC000042542507 343443110 /nfs/dbraw/zinc/44/31/10/343443110.db2.gz LXKXWMGJOIDAGQ-UHFFFAOYSA-N -1 0 208.177 -1.039 50 0 BAAARM Cn1cnc(S(=O)(=O)NCC(=O)[O-])c1 ZINC000052096023 384717339 /nfs/dbraw/zinc/71/73/39/384717339.db2.gz VQYWQXMKYDGBEO-UHFFFAOYSA-N -1 0 219.222 -1.217 50 0 BAAARM O=C([O-])[C@H]1CC(=O)N(C(CO)CO)C1 ZINC000065463287 385629281 /nfs/dbraw/zinc/62/92/81/385629281.db2.gz LTEAQBBRUILTOV-YFKPBYRVSA-N -1 0 203.194 -1.727 50 0 BAAARM O=C([O-])[C@@H]1CC(=O)N(C(CO)CO)C1 ZINC000065463288 385629456 /nfs/dbraw/zinc/62/94/56/385629456.db2.gz LTEAQBBRUILTOV-RXMQYKEDSA-N -1 0 203.194 -1.727 50 0 BAAARM CS(=O)(=O)N(CC(=O)[O-])S(C)(=O)=O ZINC000071772991 384000142 /nfs/dbraw/zinc/00/01/42/384000142.db2.gz HQQDWHJUXGSHAY-UHFFFAOYSA-N -1 0 231.251 -1.708 50 0 BAAARM NC(=O)c1cc(S(=O)(=O)NCC(=O)[O-])c[nH]1 ZINC000071790447 181291829 /nfs/dbraw/zinc/29/18/29/181291829.db2.gz QOCXEOJICUSOCY-UHFFFAOYSA-N -1 0 247.232 -1.524 50 0 BAAARM O=C([O-])c1cn(CCO)c(=O)[nH]c1=O ZINC000074942190 398210859 /nfs/dbraw/zinc/21/08/59/398210859.db2.gz QPRYPGHJYLTYKL-UHFFFAOYSA-N -1 0 200.150 -1.773 50 0 BAAARM Cn1c(=O)c2c([O-])cc3nncn3c2n(C)c1=O ZINC000075260152 356926522 /nfs/dbraw/zinc/92/65/22/356926522.db2.gz XMRZBGGNULDWKC-UHFFFAOYSA-N -1 0 247.214 -1.015 50 0 BAAARM COCC(=O)N1CCOC[C@@H]1C(=O)[O-] ZINC000077010553 174043201 /nfs/dbraw/zinc/04/32/01/174043201.db2.gz GFWUGSLJIQKWDU-ZCFIWIBFSA-N -1 0 203.194 -1.055 50 0 BAAARM COCC(=O)N1CCOC[C@H]1C(=O)[O-] ZINC000077010557 174043064 /nfs/dbraw/zinc/04/30/64/174043064.db2.gz GFWUGSLJIQKWDU-LURJTMIESA-N -1 0 203.194 -1.055 50 0 BAAARM CS(=O)(=O)N1CCOC[C@@H]1C(=O)[O-] ZINC000077010886 490327062 /nfs/dbraw/zinc/32/70/62/490327062.db2.gz HVEKNNWGSVDNJI-RXMQYKEDSA-N -1 0 209.223 -1.269 50 0 BAAARM CS(=O)(=O)N1CCOC[C@H]1C(=O)[O-] ZINC000077010890 175428048 /nfs/dbraw/zinc/42/80/48/175428048.db2.gz HVEKNNWGSVDNJI-YFKPBYRVSA-N -1 0 209.223 -1.269 50 0 BAAARM CN(C)S(=O)(=O)N1CCOC[C@@H]1C(=O)[O-] ZINC000077010906 490327038 /nfs/dbraw/zinc/32/70/38/490327038.db2.gz BISWBUCIOVNXFQ-ZCFIWIBFSA-N -1 0 238.265 -1.422 50 0 BAAARM CN(C)S(=O)(=O)N1CCOC[C@H]1C(=O)[O-] ZINC000077010911 490327098 /nfs/dbraw/zinc/32/70/98/490327098.db2.gz BISWBUCIOVNXFQ-LURJTMIESA-N -1 0 238.265 -1.422 50 0 BAAARM Nc1nonc1-c1nnn(CC(=O)[O-])n1 ZINC000078496415 384711367 /nfs/dbraw/zinc/71/13/67/384711367.db2.gz HDOZOIPVGTVBIY-UHFFFAOYSA-N -1 0 211.141 -1.610 50 0 BAAARM O=C([O-])[C@H]1CCCN1C(=O)c1nn[nH]n1 ZINC000087440075 386451060 /nfs/dbraw/zinc/45/10/60/386451060.db2.gz UOCZJUXPUVDMDU-SCSAIBSYSA-N -1 0 211.181 -1.111 50 0 BAAARM O=C(NC[C@H]1COCCO1)c1cn[nH]n1 ZINC000088346543 182246285 /nfs/dbraw/zinc/24/62/85/182246285.db2.gz ZEPXQAAAVKQYHQ-LURJTMIESA-N -1 0 212.209 -1.050 50 0 BAAARM O=C([O-])[C@H]1COCCN1C(=O)Cn1cnnn1 ZINC000088375391 387021232 /nfs/dbraw/zinc/02/12/32/387021232.db2.gz LZPFUYNSVSODBO-ZCFIWIBFSA-N -1 0 241.207 -2.015 50 0 BAAARM O=C([O-])[C@@H]1COCCN1C(=O)Cn1cnnn1 ZINC000088375393 387021194 /nfs/dbraw/zinc/02/11/94/387021194.db2.gz LZPFUYNSVSODBO-LURJTMIESA-N -1 0 241.207 -2.015 50 0 BAAARM O=C([O-])[C@H]1COCCN1C(=O)[C@@H]1COCCO1 ZINC000088375803 133553131 /nfs/dbraw/zinc/55/31/31/133553131.db2.gz ZTVKBUHHVGWMDI-SFYZADRCSA-N -1 0 245.231 -1.286 50 0 BAAARM O=C([O-])[C@@H]1COCCN1C(=O)[C@@H]1COCCO1 ZINC000088375804 356664742 /nfs/dbraw/zinc/66/47/42/356664742.db2.gz ZTVKBUHHVGWMDI-YUMQZZPRSA-N -1 0 245.231 -1.286 50 0 BAAARM O=C([O-])[C@H]1COCCN1C(=O)[C@H]1COCCO1 ZINC000088375807 133553041 /nfs/dbraw/zinc/55/30/41/133553041.db2.gz ZTVKBUHHVGWMDI-HTQZYQBOSA-N -1 0 245.231 -1.286 50 0 BAAARM O=C([O-])[C@@H]1COCCN1C(=O)[C@H]1COCCO1 ZINC000088375808 356665021 /nfs/dbraw/zinc/66/50/21/356665021.db2.gz ZTVKBUHHVGWMDI-JGVFFNPUSA-N -1 0 245.231 -1.286 50 0 BAAARM CCN1CCN(C(=O)Cc2nnn[n-]2)CC1 ZINC000095172634 385850255 /nfs/dbraw/zinc/85/02/55/385850255.db2.gz GIYNUWNCSDEUFH-UHFFFAOYSA-N -1 0 224.268 -1.094 50 0 BAAARM CN1CCN(C(=O)Cc2nnn[n-]2)CC1 ZINC000095189085 385850702 /nfs/dbraw/zinc/85/07/02/385850702.db2.gz XVOZSYKUVQXZCD-UHFFFAOYSA-N -1 0 210.241 -1.484 50 0 BAAARM CC(NCCCO)=C1C(=O)[N-]C(=O)NC1=O ZINC000095549036 384380473 /nfs/dbraw/zinc/38/04/73/384380473.db2.gz CLIQGOWGELUMNY-UHFFFAOYSA-N -1 0 227.220 -1.402 50 0 BAAARM O=C([O-])/C=C\C(=O)NN1CCOCC1 ZINC000096603197 383822533 /nfs/dbraw/zinc/82/25/33/383822533.db2.gz UUDQEAHYPKZNCP-UPHRSURJSA-N -1 0 200.194 -1.009 50 0 BAAARM O=S(=O)([O-])N1CNc2nonc2NC1 ZINC000098086437 182902495 /nfs/dbraw/zinc/90/24/95/182902495.db2.gz BUHDDQAVYVMXMM-UHFFFAOYSA-N -1 0 221.198 -1.073 50 0 BAAARM O=C([O-])Cn1cc(C[C@H]2NC(=O)NC2=O)nn1 ZINC000098209796 384604552 /nfs/dbraw/zinc/60/45/52/384604552.db2.gz HSXXYURRGNLZSF-RXMQYKEDSA-N -1 0 239.191 -1.887 50 0 BAAARM O=C([O-])Cn1cc(C[C@@H]2NC(=O)NC2=O)nn1 ZINC000098209797 384604728 /nfs/dbraw/zinc/60/47/28/384604728.db2.gz HSXXYURRGNLZSF-YFKPBYRVSA-N -1 0 239.191 -1.887 50 0 BAAARM Cn1c(=O)[nH]c(=O)c2c1NC(=O)C[C@H]2C(=O)[O-] ZINC000100003284 384607154 /nfs/dbraw/zinc/60/71/54/384607154.db2.gz LCNDDURTYQIASB-GSVOUGTGSA-N -1 0 239.187 -1.416 50 0 BAAARM Cn1c(=O)[nH]c(=O)c2c1NC(=O)C[C@@H]2C(=O)[O-] ZINC000100003286 384607171 /nfs/dbraw/zinc/60/71/71/384607171.db2.gz LCNDDURTYQIASB-VKHMYHEASA-N -1 0 239.187 -1.416 50 0 BAAARM COC(=O)/C(OC)=C1/NC(=O)[N-]C1=O ZINC000100165769 173495302 /nfs/dbraw/zinc/49/53/02/173495302.db2.gz VXMUXNCNTZNHQP-ARJAWSKDSA-N -1 0 200.150 -1.143 50 0 BAAARM CCOC(=O)Cc1nnc([S-])n(N)c1=O ZINC000100649541 170236794 /nfs/dbraw/zinc/23/67/94/170236794.db2.gz CLLQKLUMEUISLX-UHFFFAOYSA-N -1 0 230.249 -1.254 50 0 BAAARM CCC(NCCCO)=C1C(=O)[N-]C(=O)NC1=O ZINC000101041790 384184813 /nfs/dbraw/zinc/18/48/13/384184813.db2.gz VFZBDGABRZPKNC-UHFFFAOYSA-N -1 0 241.247 -1.012 50 0 BAAARM CCC(NCCO)=C1C(=O)[N-]C(=O)NC1=O ZINC000101078844 384664399 /nfs/dbraw/zinc/66/43/99/384664399.db2.gz BLHXSDPGDXEELD-UHFFFAOYSA-N -1 0 227.220 -1.402 50 0 BAAARM O=C([O-])C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O ZINC000101135571 368383504 /nfs/dbraw/zinc/38/35/04/368383504.db2.gz BZZCQGGHDQIPST-AUBAKQONSA-N -1 0 208.166 -2.739 50 0 BAAARM O=C([O-])[C@]1(O)C[C@H](O)[C@H](O)[C@H]([C@@H](O)CO)O1 ZINC000101190944 191064057 /nfs/dbraw/zinc/06/40/57/191064057.db2.gz NNLZBVFSCVTSLA-PEOQWYCYSA-N -1 0 238.192 -3.377 50 0 BAAARM O=C([O-])[C@]1(O)C[C@H](O)[C@H](O)[C@@H]([C@@H](O)CO)O1 ZINC000101190950 368384135 /nfs/dbraw/zinc/38/41/35/368384135.db2.gz NNLZBVFSCVTSLA-WBPSRJQOSA-N -1 0 238.192 -3.377 50 0 BAAARM NC(=O)C(=O)c1c(N)[n-]n(-c2ccccc2)c1=O ZINC000102959273 181213108 /nfs/dbraw/zinc/21/31/08/181213108.db2.gz CSAKAPYQGJKLFJ-SSDOTTSWSA-N -1 0 246.226 -1.024 50 0 BAAARM NC(=O)C(=O)c1c(N)[n-]n(-c2ccccc2)c1=O ZINC000102959277 181213404 /nfs/dbraw/zinc/21/34/04/181213404.db2.gz CSAKAPYQGJKLFJ-ZETCQYMHSA-N -1 0 246.226 -1.024 50 0 BAAARM Cn1cc([S@@](=O)[O-])c(=O)n(C)c1=O ZINC000125978345 538527142 /nfs/dbraw/zinc/52/71/42/538527142.db2.gz ZZOBZYDYOXSKEO-UHFFFAOYSA-N -1 0 204.207 -1.335 50 0 BAAARM NC(=O)[C@H]1COCCN1CCC(=O)[O-] ZINC000126726281 590427811 /nfs/dbraw/zinc/42/78/11/590427811.db2.gz YOZBFPPRMOJYRT-ZCFIWIBFSA-N -1 0 202.210 -1.353 50 0 BAAARM NC(=O)[C@@H]1COCCN1CCC(=O)[O-] ZINC000126726606 590428022 /nfs/dbraw/zinc/42/80/22/590428022.db2.gz YOZBFPPRMOJYRT-LURJTMIESA-N -1 0 202.210 -1.353 50 0 BAAARM O=C([O-])C[C@H]1NC(=O)[C@H]2CCCN2C1=O ZINC000142577822 384306332 /nfs/dbraw/zinc/30/63/32/384306332.db2.gz PBWKYOKRCLSNEK-PHDIDXHHSA-N -1 0 212.205 -1.050 50 0 BAAARM O=C([O-])C[C@H]1NC(=O)[C@@H]2CCCN2C1=O ZINC000142578018 182486607 /nfs/dbraw/zinc/48/66/07/182486607.db2.gz PBWKYOKRCLSNEK-RITPCOANSA-N -1 0 212.205 -1.050 50 0 BAAARM Cn1c2[nH]cnc2c(=O)n(CCC(=O)[O-])c1=O ZINC000164509468 711945153 /nfs/dbraw/zinc/94/51/53/711945153.db2.gz POOCYGOJOAWODV-UHFFFAOYSA-N -1 0 238.203 -1.102 50 0 BAAARM Cn1cnc2c1c(=O)n(CC(=O)[O-])c(=O)n2C ZINC000169318147 385411389 /nfs/dbraw/zinc/41/13/89/385411389.db2.gz YCTSCXLOPJCPDH-UHFFFAOYSA-N -1 0 238.203 -1.482 50 0 BAAARM Cn1ncc(C(=O)[O-])c1S(N)(=O)=O ZINC000169458217 360546052 /nfs/dbraw/zinc/54/60/52/360546052.db2.gz RAAKEGYURSEFHE-UHFFFAOYSA-N -1 0 205.195 -1.234 50 0 BAAARM CN1CC(=O)N[C@H](CCC(=O)[O-])C1=O ZINC000205361394 384607036 /nfs/dbraw/zinc/60/70/36/384607036.db2.gz RGVFGSOCLGEYCW-RXMQYKEDSA-N -1 0 200.194 -1.192 50 0 BAAARM CN1CC(=O)N[C@@H](CCC(=O)[O-])C1=O ZINC000205361401 172975626 /nfs/dbraw/zinc/97/56/26/172975626.db2.gz RGVFGSOCLGEYCW-YFKPBYRVSA-N -1 0 200.194 -1.192 50 0 BAAARM NS(=O)(=O)c1[n-]cc2c1CCS2(=O)=O ZINC000225391689 386191773 /nfs/dbraw/zinc/19/17/73/386191773.db2.gz ALCFDPWLPVWBCW-UHFFFAOYSA-N -1 0 236.274 -1.008 50 0 BAAARM Nc1nc(C(=O)[O-])nc(N2CCOCC2)n1 ZINC000225502501 386197819 /nfs/dbraw/zinc/19/78/19/386197819.db2.gz AJMUXQATAZCFEG-UHFFFAOYSA-N -1 0 225.208 -1.011 50 0 BAAARM Cn1cc(S(N)(=O)=O)cc1C(=O)C(=O)[O-] ZINC000238833219 386534431 /nfs/dbraw/zinc/53/44/31/386534431.db2.gz ADEONOUVTRMBOD-UHFFFAOYSA-N -1 0 232.217 -1.060 50 0 BAAARM O=c1cnn([C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)c(=O)[n-]1 ZINC000238900512 183010569 /nfs/dbraw/zinc/01/05/69/183010569.db2.gz JBPNKDXGFWRDOM-UISOVIGQSA-N -1 0 245.191 -3.045 50 0 BAAARM C[C@@H](O)CN1CCN(C(=O)C(=O)[O-])[C@H](C)C1 ZINC000253417454 525788559 /nfs/dbraw/zinc/78/85/59/525788559.db2.gz QVTDORVMOFNUQL-HTQZYQBOSA-N -1 0 230.264 -1.016 50 0 BAAARM C[C@@H](O)CN1CCN(C(=O)C(=O)[O-])[C@@H](C)C1 ZINC000253417455 525790234 /nfs/dbraw/zinc/79/02/34/525790234.db2.gz QVTDORVMOFNUQL-JGVFFNPUSA-N -1 0 230.264 -1.016 50 0 BAAARM C[C@H](O)CN1CCN(C(=O)C(=O)[O-])[C@H](C)C1 ZINC000253417457 525753994 /nfs/dbraw/zinc/75/39/94/525753994.db2.gz QVTDORVMOFNUQL-SFYZADRCSA-N -1 0 230.264 -1.016 50 0 BAAARM C[C@H](O)CN1CCN(C(=O)C(=O)[O-])[C@@H](C)C1 ZINC000253417458 525752431 /nfs/dbraw/zinc/75/24/31/525752431.db2.gz QVTDORVMOFNUQL-YUMQZZPRSA-N -1 0 230.264 -1.016 50 0 BAAARM Cn1c(N)nc2c(nc([O-])c(=O)n2C)c1=O ZINC000253536167 388820283 /nfs/dbraw/zinc/82/02/83/388820283.db2.gz GTUHLTAKGAZGMY-UHFFFAOYSA-N -1 0 223.192 -1.685 50 0 BAAARM O=C([O-])C[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257345584 182481449 /nfs/dbraw/zinc/48/14/49/182481449.db2.gz BZZCQGGHDQIPST-HUIMXUKNSA-N -1 0 208.166 -2.739 50 0 BAAARM O=C([O-])C[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O ZINC000257345585 387345798 /nfs/dbraw/zinc/34/57/98/387345798.db2.gz BZZCQGGHDQIPST-IKPZYFKRSA-N -1 0 208.166 -2.739 50 0 BAAARM O=C([O-])C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O ZINC000257345586 182481330 /nfs/dbraw/zinc/48/13/30/182481330.db2.gz BZZCQGGHDQIPST-MPMWZGGVSA-N -1 0 208.166 -2.739 50 0 BAAARM NC(=O)[C@@H]1CN(C(=O)[C@H]2C[C@@H]2C(=O)[O-])CCO1 ZINC000262600216 181272233 /nfs/dbraw/zinc/27/22/33/181272233.db2.gz JSEQDEBMYQBOLP-ACZMJKKPSA-N -1 0 242.231 -1.580 50 0 BAAARM NC(=O)[C@@H]1CN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])CCO1 ZINC000262600241 181272599 /nfs/dbraw/zinc/27/25/99/181272599.db2.gz JSEQDEBMYQBOLP-QYNIQEEDSA-N -1 0 242.231 -1.580 50 0 BAAARM NC(=O)[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2C(=O)[O-])CCO1 ZINC000262600244 181273165 /nfs/dbraw/zinc/27/31/65/181273165.db2.gz JSEQDEBMYQBOLP-VQVTYTSYSA-N -1 0 242.231 -1.580 50 0 BAAARM NC(=O)[C@@H]1CN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CCO1 ZINC000262600245 181272033 /nfs/dbraw/zinc/27/20/33/181272033.db2.gz JSEQDEBMYQBOLP-XVMARJQXSA-N -1 0 242.231 -1.580 50 0 BAAARM O=C([O-])CNC(=O)Cn1nnc(C2CC2)n1 ZINC000521029851 388560071 /nfs/dbraw/zinc/56/00/71/388560071.db2.gz WHARTDAYYGTEKL-UHFFFAOYSA-N -1 0 225.208 -1.249 50 0 BAAARM NC(=O)c1cn(CCC(=O)[O-])c(=O)[nH]c1=O ZINC000521399619 388704231 /nfs/dbraw/zinc/70/42/31/388704231.db2.gz OAXBOGYHWRIZEN-UHFFFAOYSA-N -1 0 227.176 -1.478 50 0 BAAARM O=C([O-])CNC(=O)Cn1ncsc1=O ZINC000578132595 366293821 /nfs/dbraw/zinc/29/38/21/366293821.db2.gz NUWBRSZDQKPHLN-UHFFFAOYSA-N -1 0 217.206 -1.494 50 0 BAAARM Cn1cc([C@@H]2[C@@H](C(=O)[O-])[C@@H](O)C(=O)N2C)cn1 ZINC000584879885 343079960 /nfs/dbraw/zinc/07/99/60/343079960.db2.gz OQYCOJCEEFUMGM-BWZBUEFSSA-N -1 0 239.231 -1.005 50 0 BAAARM Cn1c(=O)cc(NCCC(=O)[O-])n(C)c1=O ZINC000662877495 412333661 /nfs/dbraw/zinc/33/36/61/412333661.db2.gz DTAGTAHXWLCJGI-UHFFFAOYSA-N -1 0 227.220 -1.029 50 0 BAAARM O=[S@]([O-])Cc1cccc2c1=NS(=O)(=O)N=2 ZINC000675063118 541464567 /nfs/dbraw/zinc/46/45/67/541464567.db2.gz ZOVOXXBEIKXPLR-UHFFFAOYSA-N -1 0 246.269 -1.094 50 0 BAAARM O=C([O-])c1cnn2c1S(=O)(=O)NCC2 ZINC000725378606 711664754 /nfs/dbraw/zinc/66/47/54/711664754.db2.gz KOGMYSFTCYGILZ-UHFFFAOYSA-N -1 0 217.206 -1.127 50 0 BAAARM