smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)Cn1ccc(=O)c(S(N)(=O)=O)c1 ZINC000095561321 185008862 /nfs/dbraw/zinc/00/88/62/185008862.db2.gz LHHTYFITEFMGTD-UHFFFAOYSA-N 0 0 260.271 -0.941 1 0 CBAFRN O=C1NC(=O)[C@@](c2ccccc2)(C2=C[C@@H](O)[C@@H](O)C=C2)N1 ZINC000095617644 185015851 /nfs/dbraw/zinc/01/58/51/185015851.db2.gz FEEKFEKCXIDMIS-YWPYICTPSA-N 0 0 286.287 -0.061 1 0 endogenous,world CBAFRN CC1=NC[C@@H](O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2N1 ZINC000096902883 185128197 /nfs/dbraw/zinc/12/81/97/185128197.db2.gz ULHKJBQUOHOHTO-SGIHWFKDSA-N 0 0 282.300 -0.599 1 0 CBAFRN Cn1cc(C(=O)NC2CC2)c(OS(C)(=O)=O)n1 ZINC000103172228 185813161 /nfs/dbraw/zinc/81/31/61/185813161.db2.gz QYJXKVLQGPICRX-UHFFFAOYSA-N 0 0 259.287 -0.349 1 0 CBAFRN NS(=O)(=O)NC[C@H]1COc2cc(F)ccc2O1 ZINC000103245609 185819811 /nfs/dbraw/zinc/81/98/11/185819811.db2.gz VVGPJZMGSNMHTC-ZETCQYMHSA-N 0 0 262.262 -0.241 1 0 CBAFRN C[C@]12O[C@H]1[C@@H](O)C(Br)=C(CO)[C@@H]2O ZINC000169355953 188660940 /nfs/dbraw/zinc/66/09/40/188660940.db2.gz YVRHVBINQMVCBC-DKXJUACHSA-N 0 0 251.076 -0.479 1 0 CBAFRN CON(C)c1nc(N(C)O)nc(N2CCOCC2)n1 ZINC000045353221 134915986 /nfs/dbraw/zinc/91/59/86/134915986.db2.gz GFLUEFCBLKORIO-UHFFFAOYSA-N 0 0 270.293 -0.469 1 0 CBAFRN C[C@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1n1cncn1 ZINC000003589402 169899293 /nfs/dbraw/zinc/89/92/93/169899293.db2.gz RCYVHQQOBKRIMQ-OINDSLJFSA-N 0 0 293.283 -0.962 1 0 CBAFRN O=c1[nH]c(=O)n([C@H]2CO[C@@H](CO)O2)cc1C(F)(F)F ZINC000003581660 169899346 /nfs/dbraw/zinc/89/93/46/169899346.db2.gz HRUCCLXTXHRWKN-PHDIDXHHSA-N 0 0 282.174 -0.581 1 0 CBAFRN Nc1c2ncn([C@@H]3O[C@@H](CO)C[C@@H]3F)c2nc[n+]1[O-] ZINC000005615988 170120295 /nfs/dbraw/zinc/12/02/95/170120295.db2.gz VLDFUMAFLVDAFM-GOZTUDAPSA-N 0 0 269.236 -0.735 1 0 CBAFRN CSc1ncnc2c1n[nH]c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000005890027 170151046 /nfs/dbraw/zinc/15/10/46/170151046.db2.gz DIQKJLLWWOYCKY-LFAOKBQASA-N 0 0 298.324 -0.771 1 0 CBAFRN CCOP(=O)(C[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O)OCC ZINC000005925049 170156012 /nfs/dbraw/zinc/15/60/12/170156012.db2.gz LYEYSPMBJBJGLG-AXTSPUMRSA-N 0 0 284.245 -0.266 1 0 CBAFRN Nc1ncnc2c1ncn2O[C@@H]1CS[C@@H](CO)O1 ZINC000005941411 170159824 /nfs/dbraw/zinc/15/98/24/170159824.db2.gz RYKPHLAAPYSUHB-RITPCOANSA-N 0 0 269.286 -0.755 1 0 CBAFRN Nc1n[nH]c(=O)c2c1ccn2[C@H]1CC[C@@H](CO)O1 ZINC000005973927 170164570 /nfs/dbraw/zinc/16/45/70/170164570.db2.gz MNSVLORAGRQYDA-POYBYMJQSA-N 0 0 250.258 -0.023 1 0 CBAFRN CO[C@@]12C[C@H](CNC(=O)c3ccc[nH]3)O[C@@H]1NC(=O)N2 ZINC000006483248 170204870 /nfs/dbraw/zinc/20/48/70/170204870.db2.gz IZKNAUHOOGPZGV-VHRDEZTHSA-N 0 0 280.284 -0.485 1 0 CBAFRN CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1F ZINC000006481940 170204877 /nfs/dbraw/zinc/20/48/77/170204877.db2.gz XVGMWRQRNLVRLF-LERCJXSQSA-N 0 0 283.263 -0.543 1 0 CBAFRN COc1ncnc2c1ncn2[C@@H]1CO[C@H](CO)O1 ZINC000006483475 170205071 /nfs/dbraw/zinc/20/50/71/170205071.db2.gz BCHSZIJLJINNKF-BQBZGAKWSA-N 0 0 252.230 -0.301 1 0 CBAFRN OC[C@H]1C[C@H](n2cnc3cncnc32)O[C@@H]1CO ZINC000006524682 170209947 /nfs/dbraw/zinc/20/99/47/170209947.db2.gz OBNPKYDJUIZLMY-SZEHBUNVSA-N 0 0 250.258 -0.285 1 0 CBAFRN OC[C@@H]1O[C@H](n2cnc3cncnc32)[C@H](F)[C@H]1O ZINC000006524680 170209959 /nfs/dbraw/zinc/20/99/59/170209959.db2.gz HLBLWLNFMONEHG-ODHVRURNSA-N 0 0 254.221 -0.585 1 0 CBAFRN O=c1[nH]c(=O)n([C@@H]2C=C(CO)CO2)cc1Br ZINC000006524087 170210022 /nfs/dbraw/zinc/21/00/22/170210022.db2.gz RWXFRQPBJSSESR-ZETCQYMHSA-N 0 0 289.085 -0.253 1 0 CBAFRN Nc1nc(Cl)nc2c1ncn2[C@H]1CO[C@@H](CO)O1 ZINC000006585592 170216417 /nfs/dbraw/zinc/21/64/17/170216417.db2.gz PIGAIMDIRINNKI-RFZPGFLSSA-N 0 0 271.664 -0.074 1 0 CBAFRN O=c1[nH]ccc2c1ccn2[C@@H]1C[C@H](O)[C@@H](CO)O1 ZINC000009707385 170384669 /nfs/dbraw/zinc/38/46/69/170384669.db2.gz UALQFXHTDJTTDP-AXFHLTTASA-N 0 0 250.254 -0.030 1 0 CBAFRN O=C1CNC(=O)N1C[C@H](O)COc1ccccc1 ZINC000024085096 171431680 /nfs/dbraw/zinc/43/16/80/171431680.db2.gz XTYYFAVDICOMAH-VIFPVBQESA-N 0 0 250.254 -0.022 1 0 CBAFRN Cc1cn([C@H]2C[C@H](O)[C@@H](CCO)O2)c(=O)nc1NO ZINC000027523894 171519090 /nfs/dbraw/zinc/51/90/90/171519090.db2.gz XXMWDTKLPLVCMG-DJLDLDEBSA-N 0 0 271.273 -0.616 1 0 CBAFRN COC(=O)[C@@H](CSC(C)C)NC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000027637727 171525151 /nfs/dbraw/zinc/52/51/51/171525151.db2.gz AWWQPWSNFJMUHH-HTQZYQBOSA-N 0 0 292.357 -0.412 1 0 CBAFRN NS(=O)(=O)c1cc2c(s1)[S@@](=O)CC[C@H]2O ZINC000027706876 171529005 /nfs/dbraw/zinc/52/90/05/171529005.db2.gz DWEPFAMAQPVFBH-FPHPLZIGSA-N 0 0 267.353 -0.060 1 0 CBAFRN OC[C@H]1O[C@@H](n2ncc3cccnc32)[C@H](O)[C@@H]1O ZINC000028090612 171547114 /nfs/dbraw/zinc/54/71/14/171547114.db2.gz RDUXKFAGWBHQIS-TURQNECASA-N 0 0 251.242 -0.957 1 0 CBAFRN Cc1cn([C@H]2C[C@H]3OC[C@@H]2[C@@H]3CO)c(=O)[nH]c1=O ZINC000028767140 171573753 /nfs/dbraw/zinc/57/37/53/171573753.db2.gz KPRGFOCYFGMSOU-QCLAVDOMSA-N 0 0 252.270 -0.587 1 0 CBAFRN C[C@@H]([C@@H](O)c1ccccc1)N(C)[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000035323475 172126449 /nfs/dbraw/zinc/12/64/49/172126449.db2.gz DALMASPWAKGCJH-ARYYTZDLSA-N 0 0 297.351 -0.521 2 0 CBAFRN NC(=O)CS(=O)(=O)c1nonc1-c1ccccc1 ZINC000038273493 174138142 /nfs/dbraw/zinc/13/81/42/174138142.db2.gz LTSJVOSFKBOPSL-UHFFFAOYSA-N 0 0 267.266 -0.004 1 0 CBAFRN O=C1NC(NCCO)=NC1=Cc1c[nH]c2ncccc12 ZINC000040411939 174254716 /nfs/dbraw/zinc/25/47/16/174254716.db2.gz OIGWGLIBSOWNTB-POHAHGRESA-N 0 0 271.280 -0.029 1 0 CBAFRN COC(=O)c1n[nH]c(-n2cc(C3(O)CCCC3)nn2)n1 ZINC000040564892 174336806 /nfs/dbraw/zinc/33/68/06/174336806.db2.gz IPTVEBPDPBTNNH-UHFFFAOYSA-N 0 0 278.272 -0.066 1 0 CBAFRN CN1C(=O)C(=O)N(CCCCCON=C(N)N)C1=S ZINC000045316861 175358143 /nfs/dbraw/zinc/35/81/43/175358143.db2.gz RDLZHQSLUAUYLN-UHFFFAOYSA-N 0 0 287.345 -0.843 1 0 CBAFRN CC(C)[C@@H]1NC(=O)[C@@H]2CSCCS(=O)(=O)N2C1=O ZINC000072101997 176316146 /nfs/dbraw/zinc/31/61/46/176316146.db2.gz PRAABKKIHHPSSV-YUMQZZPRSA-N 0 0 292.382 -0.585 3 0 CBAFRN CC1=N[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O ZINC000072111344 176317482 /nfs/dbraw/zinc/31/74/82/176317482.db2.gz OXKPPNKPXHSWGN-UYXSQOIJSA-N 0 0 262.331 -0.914 1 0 CBAFRN CS(=O)(=O)Oc1ccc([C@H](O)[C@@H](O)CO)cc1 ZINC000072125940 176320830 /nfs/dbraw/zinc/32/08/30/176320830.db2.gz HZEHOYLYUCZEGF-UWVGGRQHSA-N 0 0 262.283 -0.588 1 0 CBAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000072178240 176334392 /nfs/dbraw/zinc/33/43/92/176334392.db2.gz NLYYHIKRBRMAJV-GUBZILKMSA-N 0 0 285.344 -0.450 1 0 CBAFRN C[C@H]1O[C@H](n2cnc3c2nc(N)nc3SN)[C@H](O)[C@@H]1O ZINC000048998214 525057762 /nfs/dbraw/zinc/05/77/62/525057762.db2.gz YWKOLUFGKWTUDL-BDXYJKHTSA-N 0 0 298.328 -0.987 1 0 CBAFRN C[C@@]1(Cn2cc3[nH]cccc-3c2=O)NC(=O)NC1=O ZINC000049112905 525830252 /nfs/dbraw/zinc/83/02/52/525830252.db2.gz VVGGPAWDOACFKX-LBPRGKRZSA-N 0 0 260.253 -0.365 1 0 CBAFRN O=C(Cc1nsnc1N1CCOCC1)N1CCOCC1 ZINC000049047433 527347762 /nfs/dbraw/zinc/34/77/62/527347762.db2.gz RFYFPHBNIIKBCS-UHFFFAOYSA-N 0 0 298.368 -0.224 1 0 CBAFRN CCCCC[C@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015272311 571739301 /nfs/dbraw/zinc/73/93/01/571739301.db2.gz NZLSMMMVSHTELV-ZJJIEKDWSA-N 0 0 278.345 -0.228 1 0 endogenous,in-man CBAFRN NC(=O)CC(NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000069487629 574416147 /nfs/dbraw/zinc/41/61/47/574416147.db2.gz FLUAWRYTSBJEQO-VIFPVBQESA-N 0 0 279.296 -0.167 1 0 endogenous,in-vitro CBAFRN CSCC[C@H]([NH3+])C(=O)NC(CC(N)=O)C(=O)[O-] ZINC000100387561 574417988 /nfs/dbraw/zinc/41/79/88/574417988.db2.gz RYOKGPJYEVFALB-YFKPBYRVSA-N 0 0 263.319 -0.657 1 0 endogenous,in-vitro CBAFRN CSCCC(NC(=O)[C@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000100388302 574418251 /nfs/dbraw/zinc/41/82/51/574418251.db2.gz MPGSNAIVKCKPNO-CAHLUQPWSA-N 0 0 250.320 -0.151 1 0 endogenous,in-vitro CBAFRN NC1=C(Cc2ccsc2)[C@H]2NC(N)=[NH+]C([O-])=C2N1 ZINC000027759068 581100362 /nfs/dbraw/zinc/10/03/62/581100362.db2.gz ZJESHADKOLVRNS-HTQZYQBOSA-N 0 0 263.326 -0.754 1 0 CBAFRN CCC1=NC[C@@H](O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2N1 ZINC000096902910 185128639 /nfs/dbraw/zinc/12/86/39/185128639.db2.gz DRVSFKQXFDEPSX-YSSBGUOXSA-N 0 0 296.327 -0.209 1 0 CBAFRN C[C@@H](O)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)[C@@H](O)[C@@]1(C)O ZINC000096917015 185129972 /nfs/dbraw/zinc/12/99/72/185129972.db2.gz OPHSNQSZCRVYBC-SARQSPIOSA-N 0 0 260.330 -0.443 1 0 CBAFRN C[C@@]12OC(=O)[C@@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCO ZINC000096922944 185131130 /nfs/dbraw/zinc/13/11/30/185131130.db2.gz DFPICJSFDWISKN-YRRINSJYSA-N 0 0 295.335 -0.114 1 0 CBAFRN CN(C)c1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO ZINC000084723320 178920999 /nfs/dbraw/zinc/92/09/99/178920999.db2.gz HSFAPGCNFJFODN-YWEYNIOJSA-N 0 0 290.327 -0.310 1 0 CBAFRN OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000070450856 290811040 /nfs/dbraw/zinc/81/10/40/290811040.db2.gz NJIBMFOYPRUGML-RKQHYHRCSA-N 0 0 294.283 -0.868 1 0 biogenic,in-vitro CBAFRN CN(CCCCCN(C)S(C)(=O)=O)S(C)(=O)=O ZINC000103269399 185824397 /nfs/dbraw/zinc/82/43/97/185824397.db2.gz ZIUBUDKZVAPKGT-UHFFFAOYSA-N 0 0 286.419 -0.061 1 0 CBAFRN CC1(C)O[C@@H]2[C@@H](O1)[C@@H](CO)O[C@@H]2n1ccc(N)nc1=O ZINC000005606798 351324389 /nfs/dbraw/zinc/32/43/89/351324389.db2.gz UBGDNZQSYVIVHU-NEPJDUFXSA-N 0 0 283.284 -0.765 2 0 CBAFRN CO[C@@H]1C[C@H](n2cc(F)c(N)nc2=O)O[C@@H]1CO ZINC000005766511 170138749 /nfs/dbraw/zinc/13/87/49/170138749.db2.gz BYUZUDWHOBVDJH-BWZBUEFSSA-N 0 0 259.237 -0.741 1 0 CBAFRN CC(=O)OC[C@@H]1C=C[C@H](n2cc(F)c(N)nc2=O)O1 ZINC000005857175 170147707 /nfs/dbraw/zinc/14/77/07/170147707.db2.gz PBRYZXYTYWAQSH-IONNQARKSA-N 0 0 269.232 -0.019 1 0 CBAFRN Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)C1(F)F ZINC000005941168 170159252 /nfs/dbraw/zinc/15/92/52/170159252.db2.gz CHTZUQHTKOSZKY-QKVARQBESA-N 0 0 287.226 -0.706 1 0 CBAFRN CNc1ncnc2c1ncn2[C@@H]1CO[C@H](CO)O1 ZINC000006481934 170204638 /nfs/dbraw/zinc/20/46/38/170204638.db2.gz KMYPFGNYZBUCPF-BQBZGAKWSA-N 0 0 251.246 -0.268 1 0 CBAFRN COc1ncnc2c1ncn2[C@H]1C[C@H](CO)[C@@H](CO)O1 ZINC000006483484 170204704 /nfs/dbraw/zinc/20/47/04/170204704.db2.gz DYMGXRFWIDRWDI-IWSPIJDZSA-N 0 0 280.284 -0.277 1 0 CBAFRN COCc1cn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O ZINC000006483136 170204747 /nfs/dbraw/zinc/20/47/47/170204747.db2.gz COJTYIQNEVYMHF-DJLDLDEBSA-N 0 0 288.325 -0.960 1 0 CBAFRN Cc1cn([C@H]2C[C@@H]3OCC[C@]3(CO)O2)c(=O)[nH]c1=O ZINC000006521164 170209667 /nfs/dbraw/zinc/20/96/67/170209667.db2.gz MFVWMIIEYFYACK-YGOYTEALSA-N 0 0 268.269 -0.716 1 0 CBAFRN O=C1N[C@H]2C=C[C@@H](O)[C@H](O)[C@@H]2c2cc3c(cc21)OCO3 ZINC000006524647 170209977 /nfs/dbraw/zinc/20/99/77/170209977.db2.gz UJOSGFCSMQYABC-ZFWZSOMGSA-N 0 0 275.260 -0.098 1 0 CBAFRN C[C@]12O[C@H]1[C@@H](O)C(Br)=C(CO)[C@H]2O ZINC000008682263 170345185 /nfs/dbraw/zinc/34/51/85/170345185.db2.gz YVRHVBINQMVCBC-FKSUSPILSA-N 0 0 251.076 -0.479 1 0 CBAFRN C[C@H](O)[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1n1cncn1 ZINC000017217668 170730565 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ZINC000069487422 574416069 /nfs/dbraw/zinc/41/60/69/574416069.db2.gz KSVHCSYEYDVEND-SSDOTTSWSA-N 0 0 275.305 -0.291 1 0 endogenous,in-vitro CBAFRN CSCC[C@@H]([NH3+])C(=O)NC(CC(N)=O)C(=O)[O-] ZINC000100387558 574418020 /nfs/dbraw/zinc/41/80/20/574418020.db2.gz RYOKGPJYEVFALB-RXMQYKEDSA-N 0 0 263.319 -0.657 1 0 endogenous,in-vitro CBAFRN C[C@H](O)[C@@H]([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100388209 574418195 /nfs/dbraw/zinc/41/81/95/574418195.db2.gz GDUDUWGYZVHEIT-YLWLKBPMSA-N 0 0 256.262 -0.938 1 0 endogenous,in-vitro CBAFRN CC[C@H](C)[C@@H](N)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000100771149 574418520 /nfs/dbraw/zinc/41/85/20/574418520.db2.gz PFUZINYUQIJPNG-LKEWCRSYSA-N 0 0 259.306 -0.805 1 0 endogenous,in-vitro CBAFRN CC1(C)Cc2c(n(C[C@H]([NH3+])C(=O)[O-])c(=O)[nH]c2=O)C1 ZINC000040952241 581092565 /nfs/dbraw/zinc/09/25/65/581092565.db2.gz UCJXLBUMFLKZEX-ZETCQYMHSA-N 0 0 267.285 -0.927 1 0 CBAFRN Nc1nccc2c1ncn2[C@@H]1C[C@H](CO)[C@H](O)[C@@H]1O ZINC000026183888 581100338 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CC(=O)Nc1nc(=O)n([C@H]2C=C[C@@H](CO)O2)cc1F ZINC000005856485 170147717 /nfs/dbraw/zinc/14/77/17/170147717.db2.gz YGHJLKGKIUFIAY-IONNQARKSA-N 0 0 269.232 -0.213 1 0 CBAFRN CCOc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000005863038 170148251 /nfs/dbraw/zinc/14/82/51/170148251.db2.gz AQRYUWBBKDNOHV-XLPZGREQSA-N 0 0 295.299 -0.552 2 0 in-vitro CBAFRN O=c1[nH]cnc2c1ncn2C[C@]1(CO)C[C@H]1CO ZINC000005954954 170161987 /nfs/dbraw/zinc/16/19/87/170161987.db2.gz GZNMMKWBXIDPJY-CPCISQLKSA-N 0 0 250.258 -0.890 1 0 CBAFRN CCc1cn([C@H]2C[C@@H](O)[C@@H](CO)C2)c(=O)[nH]c1=O ZINC000005956818 170162068 /nfs/dbraw/zinc/16/20/68/170162068.db2.gz YFOKWCDOVVYABO-OPRDCNLKSA-N 0 0 254.286 -0.597 1 0 CBAFRN Cc1nn(CC(=O)N2CCOCC2)c(=O)c2cccn21 ZINC000006799513 170244741 /nfs/dbraw/zinc/24/47/41/170244741.db2.gz MLYYJDNUXYFMEF-UHFFFAOYSA-N 0 0 276.296 -0.337 1 0 CBAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C([C@@H]3CCC[NH2+]C3)C[C@H]12 ZINC000009574693 170381623 /nfs/dbraw/zinc/38/16/23/170381623.db2.gz OGFOQETTZPJOGN-YJFSRANCSA-N 0 0 280.324 -0.064 1 0 CBAFRN CC1(C)N2CCC[C@H]2C(=O)N1[C@@H]1CCN(CC(N)=O)C1=O ZINC000012356030 170478531 /nfs/dbraw/zinc/47/85/31/170478531.db2.gz GHKPJEDWIIFZGM-VHSXEESVSA-N 0 0 294.355 -0.885 1 0 CBAFRN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccoc1 ZINC000013604674 170568510 /nfs/dbraw/zinc/56/85/10/170568510.db2.gz VRXUZNFYFJFFPS-HBNTYKKESA-N 0 0 294.263 -0.563 1 0 CBAFRN Nc1nccc2c1ncn2[C@@H]1C=C(CCO)[C@@H](O)[C@H]1O ZINC000021290136 171300864 /nfs/dbraw/zinc/30/08/64/171300864.db2.gz YTJUPDBQIRUHNR-JLLWLGSASA-N 0 0 276.296 -0.401 1 0 CBAFRN Nc1nccc2c1ncn2[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1O ZINC000025986832 171469316 /nfs/dbraw/zinc/46/93/16/171469316.db2.gz HZZPYFOOVRPCIF-MVHNUAHISA-N 0 0 250.258 -0.959 1 0 CBAFRN Nc1ncnc2c1ncn2[C@@H]1CO[C@H](CO)[C@@H](O)C1 ZINC000026161023 171473670 /nfs/dbraw/zinc/47/36/70/171473670.db2.gz FVSBOJWVDIPQPA-BIIVOSGPSA-N 0 0 265.273 -0.908 1 0 CBAFRN O=c1n2cc(CO)nc2ccn1[C@H]1CS[C@@H](CO)O1 ZINC000026834281 171500545 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C[C@H]([C@H](O)c1ccccc1)N(C)[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000035323472 172126026 /nfs/dbraw/zinc/12/60/26/172126026.db2.gz DALMASPWAKGCJH-UKHFBKCJSA-N 0 0 297.351 -0.521 2 0 CBAFRN COC(=O)CCC(=O)CNC(=O)[C@@H]1CCCN1C(C)=O ZINC000040379043 174250379 /nfs/dbraw/zinc/25/03/79/174250379.db2.gz KCSOVSOOICGYBC-NSHDSACASA-N 0 0 284.312 -0.364 1 0 CBAFRN C[C@@]1(O)C=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)C1(F)F ZINC000040424004 174258301 /nfs/dbraw/zinc/25/83/01/174258301.db2.gz FLNLQLXHUITXQM-OKJYPTKPSA-N 0 0 279.239 -0.803 1 0 CBAFRN Nc1nc2c(ncn2[C@@H]2C[C@H](CO)C[C@@H]2O)c(=O)[nH]1 ZINC000040464986 174274357 /nfs/dbraw/zinc/27/43/57/174274357.db2.gz KJJMTAUXNQEDPR-XVMARJQXSA-N 0 0 265.273 -0.994 1 0 CBAFRN N[S@](=O)c1ncnc2c1ccn2[C@@H]1C[C@@H](O)[C@H](CO)O1 ZINC000040506433 174302229 /nfs/dbraw/zinc/30/22/29/174302229.db2.gz MOEXVFQMRDLRMI-GBJXRQAHSA-N 0 0 298.324 -0.947 1 0 CBAFRN CCc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000045302881 175355913 /nfs/dbraw/zinc/35/59/13/175355913.db2.gz OODFDDNYAJVSSI-PRULPYPASA-N 0 0 279.296 -0.395 1 0 CBAFRN Cn1nc(C(N)=O)c2c1-c1nc(NCCO)ncc1CC2 ZINC000045367565 175362884 /nfs/dbraw/zinc/36/28/84/175362884.db2.gz BTYJREGEVYGXIK-UHFFFAOYSA-N 0 0 288.311 -0.521 1 0 CBAFRN CC(C)[C@H]1NC(=O)[C@@H]2CSCCS(=O)(=O)N2C1=O ZINC000072101996 176316153 /nfs/dbraw/zinc/31/61/53/176316153.db2.gz PRAABKKIHHPSSV-JGVFFNPUSA-N 0 0 292.382 -0.585 1 0 CBAFRN O=S1(=O)NCCN1Cc1cn(Cc2ccccc2)nn1 ZINC000072122660 176319879 /nfs/dbraw/zinc/31/98/79/176319879.db2.gz FFTRJVZCDAUSGN-UHFFFAOYSA-N 0 0 293.352 -0.024 1 0 CBAFRN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1Cl ZINC000072177117 176334182 /nfs/dbraw/zinc/33/41/82/176334182.db2.gz VFMXGFVRNQKMTC-WYDQCIBASA-N 0 0 298.629 -0.924 1 0 CBAFRN C[C@@H](O)CCc1nc2c(nc(-n3nccn3)n2C)c(N)n1 ZINC000068246080 525773165 /nfs/dbraw/zinc/77/31/65/525773165.db2.gz HMSFWLUZEDMXMM-SSDOTTSWSA-N 0 0 288.315 -0.160 1 0 CBAFRN C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(SCC[NH3+])C[C@@H]12 ZINC000006037046 560204824 /nfs/dbraw/zinc/20/48/24/560204824.db2.gz WKDDRNSBRWANNC-CHKWXVPMSA-N 0 0 272.326 -0.414 1 0 in-vitro CBAFRN N[C@H](Cc1ccccc1)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000095617782 571796056 /nfs/dbraw/zinc/79/60/56/571796056.db2.gz XWHWNYMBZXDFRP-GHMZBOCLSA-N 0 0 293.323 -0.609 1 0 endogenous,in-man CBAFRN C[C@@H](O)[C@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000003014488 574411937 /nfs/dbraw/zinc/41/19/37/574411937.db2.gz IQHUITKNHOKGFC-IEBDPFPHSA-N 0 0 266.297 -0.493 1 0 endogenous,in-vitro CBAFRN C[C@@H](O)[C@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000050027190 574414932 /nfs/dbraw/zinc/41/49/32/574414932.db2.gz WCRFXRIWBFRZBR-ONOSFVFSSA-N 0 0 282.296 -0.788 1 0 endogenous,in-vitro CBAFRN Cn1c2nc(CCCCO)nc(N)c2nc1-n1nccn1 ZINC000096908113 185128068 /nfs/dbraw/zinc/12/80/68/185128068.db2.gz LXKQSSJIYWOEPP-UHFFFAOYSA-N 0 0 288.315 -0.159 1 0 CBAFRN CC(C)(CO)[C@@H](O)C(=O)NCC(=O)NCC1CC1 ZINC000096917918 185129843 /nfs/dbraw/zinc/12/98/43/185129843.db2.gz FUOFZSYDYJSGGE-JTQLQIEISA-N 0 0 258.318 -0.992 1 0 CBAFRN CCCCNC(=O)CNC(=O)[C@H](O)C(C)(C)CO ZINC000096917906 185130158 /nfs/dbraw/zinc/13/01/58/185130158.db2.gz ARDWBMCELCAREJ-JTQLQIEISA-N 0 0 260.334 -0.602 1 0 CBAFRN CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCC1CC1 ZINC000096917867 185130201 /nfs/dbraw/zinc/13/02/01/185130201.db2.gz VJUOVZXWECLWPI-NSHDSACASA-N 0 0 272.345 -0.602 1 0 CBAFRN CC[C@@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000040439661 571762156 /nfs/dbraw/zinc/76/21/56/571762156.db2.gz XITLYYAIPBBHPX-FJXKBIBVSA-N 0 0 259.306 -0.805 1 0 endogenous,in-vitro CBAFRN CC(=O)NC[C@@]1(COc2cnccn2)C[C@@H](O)[C@@H](O)C1 ZINC000107430457 186174514 /nfs/dbraw/zinc/17/45/14/186174514.db2.gz QGZJTZLASGJUSI-PTEHBNRSSA-N 0 0 281.312 -0.507 1 0 CBAFRN Nc1ncc(F)c2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O ZINC000143000829 187910994 /nfs/dbraw/zinc/91/09/94/187910994.db2.gz HISURDVKPGAXJK-XSSZXYGBSA-N 0 0 250.233 -0.015 1 0 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endogenous,in-vitro CBAFRN [NH3+][C@H](Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)[O-] ZINC000100388718 574418395 /nfs/dbraw/zinc/41/83/95/574418395.db2.gz XJGFYYOAUWSGPC-SECBINFHSA-N 0 0 268.269 -0.344 1 0 endogenous,in-vitro CBAFRN CC(=O)N[C@H]1[C@H](N2CCC2)C=C(C(=O)[O-])C[C@@H]1[NH3+] ZINC000014944930 581098721 /nfs/dbraw/zinc/09/87/21/581098721.db2.gz NBJSIQRSLYGYHV-HBNTYKKESA-N 0 0 253.302 -0.693 1 0 CBAFRN Nc1nc2c(CN(CCO)CCO)c[nH]c2c(=O)[nH]1 ZINC000034802527 581100443 /nfs/dbraw/zinc/10/04/43/581100443.db2.gz RQFCXZOEUWEVIX-UHFFFAOYSA-N 0 0 267.289 -0.968 1 0 CBAFRN CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1Oc1ccccc1 ZINC000095565152 185010236 /nfs/dbraw/zinc/01/02/36/185010236.db2.gz ZUJDLWWYFIZERS-ODXJTPSBSA-N 0 0 297.307 -0.991 1 0 CBAFRN C[C@@H](O)CNc1nc(N)nc2c1ncn2C[C@@H](C)O ZINC000095590075 185013678 /nfs/dbraw/zinc/01/36/78/185013678.db2.gz FRHBKPUYUFMTJV-RNFRBKRXSA-N 0 0 266.305 -0.418 1 0 CBAFRN CC1(C)O[C@H]2C=CCO[C@@]2(COS(N)(=O)=O)O1 ZINC000096901136 185126420 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CC(=O)NCCC(=O)NCc1c(O)c(=O)cc(C)n1C ZINC000013558684 170562035 /nfs/dbraw/zinc/56/20/35/170562035.db2.gz NSOASZKFWHZYOU-UHFFFAOYSA-N 0 0 281.312 -0.458 1 0 CBAFRN CC(=O)N[C@@H](CC(C)C)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1N ZINC000022040525 171350049 /nfs/dbraw/zinc/35/00/49/171350049.db2.gz OLFYZBCXUWRTSE-LMLFDSFASA-N 0 0 257.334 -0.320 1 0 CBAFRN CC(C)Oc1nc(N)nc2c1ncn2OCC(CO)CO ZINC000026143733 171472569 /nfs/dbraw/zinc/47/25/69/171472569.db2.gz CBUZEKOKMQHNGX-UHFFFAOYSA-N 0 0 297.315 -0.775 1 0 CBAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCC[NH3+])S[C@@H]12 ZINC000026568095 171492051 /nfs/dbraw/zinc/49/20/51/171492051.db2.gz GSHQFGKCDGMNHE-FOHZUACHSA-N 0 0 290.366 -0.156 1 0 CBAFRN CC(C)C(=O)O[C@@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21 ZINC000026841703 171500754 /nfs/dbraw/zinc/50/07/54/171500754.db2.gz QOURRGVYIHRULL-PORUNHMFSA-N 0 0 290.312 -0.216 1 0 CBAFRN Cc1cn([C@@H]2C[C@H]3COC[C@@]3(CO)O2)c(=O)[nH]c1=O ZINC000027104758 171507783 /nfs/dbraw/zinc/50/77/83/171507783.db2.gz KACNDXZWIOBPDX-HOTUBEGUSA-N 0 0 268.269 -0.859 1 0 CBAFRN COc1ncnc2ncn([C@H]3CO[C@@H](CO)O3)c21 ZINC000027194334 171509903 /nfs/dbraw/zinc/50/99/03/171509903.db2.gz DAQDWLFXRWPPKZ-RNFRBKRXSA-N 0 0 252.230 -0.301 1 0 CBAFRN CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C)C(=O)C(F)(F)F ZINC000027330821 171513535 /nfs/dbraw/zinc/51/35/35/171513535.db2.gz RMECTDDZBITWFK-XINAWCOVSA-N 0 0 297.233 -0.997 1 0 CBAFRN Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O ZINC000027522566 171518775 /nfs/dbraw/zinc/51/87/75/171518775.db2.gz SAYFLCXAECXFQL-FMTFEUNWSA-N 0 0 250.258 -0.346 1 0 CBAFRN CCCCOC(=O)CCNC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000027650221 171526663 /nfs/dbraw/zinc/52/66/63/171526663.db2.gz HSCFOWJNDZSCQW-MRVPVSSYSA-N 0 0 260.290 -0.362 1 0 CBAFRN [NH3+][C@H](CC(=O)[O-])C(=O)NCCC(=O)OC1CCCC1 ZINC000027650472 171526835 /nfs/dbraw/zinc/52/68/35/171526835.db2.gz BZSQFMHEIIWVHG-SECBINFHSA-N 0 0 272.301 -0.220 1 0 CBAFRN O=C1NC(=O)N([C@@H]2C[C@H](O)[C@@H](CO)S2)[C@@H]2CCC[C@H]12 ZINC000027873934 171535368 /nfs/dbraw/zinc/53/53/68/171535368.db2.gz ADNGWVCBPOHGLJ-LRPJSKTQSA-N 0 0 286.353 -0.108 1 0 CBAFRN OC[C@H]1O[C@H](n2ncc3c2nccc3Cl)[C@H](O)[C@@H]1O ZINC000028015323 171544845 /nfs/dbraw/zinc/54/48/45/171544845.db2.gz SYIYKWGUQYQUGA-CDLYGTGVSA-N 0 0 285.687 -0.304 1 0 CBAFRN Nc1ncnc2c1ncn2[C@@H]1C[C@@H](F)[C@@H](O)[C@H]1O ZINC000029056425 171585114 /nfs/dbraw/zinc/58/51/14/171585114.db2.gz AHYAHCRLJXRKDN-APOSLCTFSA-N 0 0 253.237 -0.587 1 0 CBAFRN CCc1cn([C@H]2C[C@H](CO)[C@@H](CO)S2)c(=O)[nH]c1=O ZINC000031871153 171652168 /nfs/dbraw/zinc/65/21/68/171652168.db2.gz DAGGSMRONFTFTG-OPRDCNLKSA-N 0 0 286.353 -0.296 1 0 CBAFRN NC(=O)CCN1C(=O)C(=O)N(CCc2ccccc2)C1=O ZINC000035328216 172128891 /nfs/dbraw/zinc/12/88/91/172128891.db2.gz XBDHEZTZVGDRRK-UHFFFAOYSA-N 0 0 289.291 -0.105 1 0 CBAFRN N[C@H](C[NH3+])C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)[O-] ZINC000036520123 172637804 /nfs/dbraw/zinc/63/78/04/172637804.db2.gz QUEJOUJTXBPGNE-NXEZZACHSA-N 0 0 269.276 -0.776 1 0 CBAFRN CC1(C)O[C@H]2O[C@H](Cn3cc(CO)nn3)[C@H](O)[C@H]2O1 ZINC000038241814 174137412 /nfs/dbraw/zinc/13/74/12/174137412.db2.gz RBGWNOWKPDCHLI-UTINFBMNSA-N 0 0 271.273 -0.992 1 0 CBAFRN O=C1c2ccccc2C(=O)N1[C@@H]1C(=O)NC(=O)C[C@H]1O ZINC000040413347 174254842 /nfs/dbraw/zinc/25/48/42/174254842.db2.gz CHYXVOAWGGNKQE-SCZZXKLOSA-N 0 0 274.232 -0.941 1 0 CBAFRN CNc1ncnc2c1ncn2[C@@H]1SC[C@@H](O)[C@H]1O ZINC000040430972 174260012 /nfs/dbraw/zinc/26/00/12/174260012.db2.gz GQUWGYPVJACEKV-VISXPRAWSA-N 0 0 267.314 -0.165 1 0 CBAFRN O[C@@H]1[C@@H](O)C=C2c3cc4c(cc3CN[C@H]2[C@@H]1O)OCO4 ZINC000040951484 174438126 /nfs/dbraw/zinc/43/81/26/174438126.db2.gz AEJXMLMYRPYZFP-VKKKGTNTSA-N 0 0 277.276 -0.633 1 0 CBAFRN OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OCc2ccccc2)[C@H]1O ZINC000044608274 175216147 /nfs/dbraw/zinc/21/61/47/175216147.db2.gz FYEFQDXXKFUMOJ-RXGFPQBGSA-N 0 0 270.281 -0.997 2 0 CBAFRN CC(C)c1cc(-c2nc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH]2)no1 ZINC000072105255 176316295 /nfs/dbraw/zinc/31/62/95/176316295.db2.gz IUFWKBQBUKZLKZ-YUSALJHKSA-N 0 0 297.311 -0.064 1 0 CBAFRN OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(OCc3ccc(CO)cc32)O1 ZINC000072135012 176322407 /nfs/dbraw/zinc/32/24/07/176322407.db2.gz ZSTJXJPCRVMAOR-BEAPCOKYSA-N 0 0 296.319 -0.245 3 0 CBAFRN CC[C@@H](C)[C@H](NC(=O)[C@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000069485801 574415481 /nfs/dbraw/zinc/41/54/81/574415481.db2.gz XITLYYAIPBBHPX-BHNWBGBOSA-N 0 0 259.306 -0.805 1 0 endogenous,in-man CBAFRN CNc1nccc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000048999906 522704275 /nfs/dbraw/zinc/70/42/75/522704275.db2.gz RUBPLYCZGVASKM-LTGWCKQJSA-N 0 0 280.284 -0.916 1 0 CBAFRN C[N@H+](CCSCC[C@H]([NH3+])C(=O)[O-])CC(=O)[O-] ZINC000045496633 522924358 /nfs/dbraw/zinc/92/43/58/522924358.db2.gz KYOILFMKMVKXGO-ZETCQYMHSA-N 0 0 250.320 -0.462 1 0 CBAFRN C[C@@]1(CN2Cc3cccnc3C2=O)NC(=O)NC1=O ZINC000049525746 525829726 /nfs/dbraw/zinc/82/97/26/525829726.db2.gz UJIPOPYBPYUDID-LBPRGKRZSA-N 0 0 260.253 -0.365 1 0 CBAFRN Cc1cn(CC(=O)NCc2ccccn2)c(=O)[nH]c1=O ZINC000061936501 525910826 /nfs/dbraw/zinc/91/08/26/525910826.db2.gz RZIYWRORJIRJDM-UHFFFAOYSA-N 0 0 274.280 -0.444 3 0 CBAFRN O=c1c2c(nc3n1[C@H]1[C@H](O)[C@@H](CO)O[C@H]1O3)CCCC2 ZINC000049021655 527456581 /nfs/dbraw/zinc/45/65/81/527456581.db2.gz XIUUNCTWDWOHQO-KLBPJQLPSA-N 0 0 280.280 -0.866 1 0 CBAFRN Nc1ncnc2c1ncn2[C@H]1O[C@H](/C=C/F)[C@@H](O)[C@H]1O ZINC000049792985 527576550 /nfs/dbraw/zinc/57/65/50/527576550.db2.gz BQFMFVMXUGTLFQ-IZPBHJSFSA-N 0 0 281.247 -0.489 1 0 CBAFRN CN(O)c1nc(N(C)O)nc(N2CCOCC2)n1 ZINC000045393875 536487423 /nfs/dbraw/zinc/48/74/23/536487423.db2.gz JVZLNSBVPMBHGF-UHFFFAOYSA-N 0 0 256.266 -0.641 1 0 CBAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCC[NH3+])C[C@@H]12 ZINC000006036950 560204794 /nfs/dbraw/zinc/20/47/94/560204794.db2.gz WKDDRNSBRWANNC-GKROBHDKSA-N 0 0 272.326 -0.414 1 0 in-vitro CBAFRN C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000013520739 560218377 /nfs/dbraw/zinc/21/83/77/560218377.db2.gz FPTXMUIBLMGTQH-ONGXEEELSA-N 0 0 293.323 -0.738 1 0 in-vitro CBAFRN CC[C@@H](C)[C@@H](NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-] ZINC000025666089 571740879 /nfs/dbraw/zinc/74/08/79/571740879.db2.gz IDXZDKMBEXLFMB-FKTZTGRPSA-N 0 0 268.317 -0.105 1 0 endogenous,in-vitro CBAFRN [NH3+]CCCC[C@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-] ZINC000100387406 574417959 /nfs/dbraw/zinc/41/79/59/574417959.db2.gz AFRMUGBNXKUXOF-LURJTMIESA-N 0 0 261.278 -0.681 1 0 endogenous,in-vitro CBAFRN CSCC[C@H]([NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-] ZINC000100387581 574417990 /nfs/dbraw/zinc/41/79/90/574417990.db2.gz IYWAGOSCVLRCJZ-LURJTMIESA-N 0 0 277.346 -0.266 1 0 endogenous,in-vitro CBAFRN CC(=O)N[C@H]1[C@H](N2CCCC2)C=C(C(=O)[O-])C[C@@H]1[NH3+] ZINC000014944932 581098619 /nfs/dbraw/zinc/09/86/19/581098619.db2.gz JXUYSAJBWAYKTE-QJPTWQEYSA-N 0 0 267.329 -0.303 1 0 CBAFRN O[C@@H]1[C@H](O)[C@@H]2N=C(Nc3ccccc3)O[C@@H]2[C@@H]1O ZINC000169359597 581101991 /nfs/dbraw/zinc/10/19/91/581101991.db2.gz KKMTTWOORXFHAR-LXUNUROVSA-N 0 0 250.254 -0.682 1 0 CBAFRN O=C(CNc1ncnc2nc[nH]c21)NCCO[N+](=O)[O-] ZINC000095559954 185009429 /nfs/dbraw/zinc/00/94/29/185009429.db2.gz PAZIZUXZVDTPJV-UHFFFAOYSA-N 0 0 281.232 -0.911 1 0 CBAFRN COc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000095564024 185009928 /nfs/dbraw/zinc/00/99/28/185009928.db2.gz GHGSPMGBZLYLCB-KKOKHZNYSA-N 0 0 256.254 -0.487 1 0 CBAFRN CC[C@H](O)Cc1nc2c(nc(-n3nccn3)n2C)c(N)n1 ZINC000096908111 185128443 /nfs/dbraw/zinc/12/84/43/185128443.db2.gz AHNTZNKPFIDJQY-ZETCQYMHSA-N 0 0 288.315 -0.160 1 0 CBAFRN CC(C)CNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO ZINC000096917062 185129741 /nfs/dbraw/zinc/12/97/41/185129741.db2.gz QNKFVPYDCQPIOL-NSHDSACASA-N 0 0 274.361 -0.356 1 0 CBAFRN C[C@H](O)C(NC(=O)[C@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-] ZINC000100386865 571805888 /nfs/dbraw/zinc/80/58/88/571805888.db2.gz MWFRRQKSRNTJCI-CAHLUQPWSA-N 0 0 256.262 -0.938 1 0 endogenous,in-vitro CBAFRN 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CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)NCC(=O)[O-])C(C)C ZINC000013508427 560217721 /nfs/dbraw/zinc/21/77/21/560217721.db2.gz AAKRWBIIGKPOKQ-ONGXEEELSA-N 0 0 287.360 -0.299 1 0 in-vitro CBAFRN CC[C@@H](C)[C@@H](NC(=O)[C@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-] ZINC000006024682 574412646 /nfs/dbraw/zinc/41/26/46/574412646.db2.gz IDXZDKMBEXLFMB-SZEHBUNVSA-N 0 0 268.317 -0.105 1 0 endogenous,in-man CBAFRN CSCC[C@H]([NH3+])C(=O)NC(C(=O)[O-])[C@@H](C)O ZINC000100387667 574418055 /nfs/dbraw/zinc/41/80/55/574418055.db2.gz IXDFNJPFNCAUMN-RITPCOANSA-N 0 0 250.320 -0.151 1 0 endogenous,in-vitro CBAFRN [NH3+][C@@H](Cc1ccccc1)C(=O)NC(CO)C(=O)[O-] ZINC000100387796 574418043 /nfs/dbraw/zinc/41/80/43/574418043.db2.gz DLPAJMQPGYJOGN-VIFPVBQESA-N 0 0 252.270 -0.050 1 0 endogenous,in-vitro CBAFRN CSCC[C@H]([NH3+])C(=O)NC(C(=O)[O-])[C@H](C)O ZINC000100387671 574418049 /nfs/dbraw/zinc/41/80/49/574418049.db2.gz IXDFNJPFNCAUMN-WDSKDSINSA-N 0 0 250.320 -0.151 1 0 endogenous,in-vitro CBAFRN Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/Cl)[C@@H](O)[C@H]1O ZINC000013738878 581100366 /nfs/dbraw/zinc/10/03/66/581100366.db2.gz UJALHGPTFHVBBT-AFDMUZHHSA-N 0 0 297.702 -0.220 1 0 CBAFRN NSc1nc(N)nc2c1ccn2[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000095562086 185009625 /nfs/dbraw/zinc/00/96/25/185009625.db2.gz SYDVZTXYKXPYAG-XLPZGREQSA-N 0 0 297.340 -0.380 1 0 CBAFRN CC(=O)N[C@H](CCC1=c2ccccc2=[NH+]C1)C(=O)[O-] ZINC000095743600 185025409 /nfs/dbraw/zinc/02/54/09/185025409.db2.gz GULGZZCUKYGQNJ-CYBMUJFWSA-N 0 0 260.293 -0.160 2 0 CBAFRN C[C@H](O)[C@H]1OC(=O)C[C@H]1O[C@H]1C=CC(=O)O[C@H]1C ZINC000096903796 185128024 /nfs/dbraw/zinc/12/80/24/185128024.db2.gz BRMROXXXIVEVKO-DADSOTLSSA-N 0 0 256.254 -0.062 1 0 CBAFRN CCSCCNC(=O)CNC(=O)[C@H](O)C(C)(C)CO ZINC000096917921 185129911 /nfs/dbraw/zinc/12/99/11/185129911.db2.gz DHVBZXHFUDNNKM-JTQLQIEISA-N 0 0 292.401 -0.649 1 0 CBAFRN NNC(O)(O)CCCCCCCCCCC(O)(O)NN ZINC000086860976 179360394 /nfs/dbraw/zinc/36/03/94/179360394.db2.gz VCQAQWAGMHCMKG-UHFFFAOYSA-N 0 0 294.396 -0.909 2 0 CBAFRN CC(=O)Nc1ncc2c(n1)N[C@@H](NC(C)=O)[S@]2=O ZINC000205479763 372864965 /nfs/dbraw/zinc/86/49/65/372864965.db2.gz VXJWVICHLAEAMS-LZVRBXCZSA-N 0 0 269.286 -0.612 2 0 CBAFRN CC(=O)Nc1ncc2c(n1)N[C@H](NC(C)=O)[S@@]2=O ZINC000205479715 372865224 /nfs/dbraw/zinc/86/52/24/372865224.db2.gz VXJWVICHLAEAMS-NIVTXAMTSA-N 0 0 269.286 -0.612 2 0 CBAFRN Nc1nc(F)nc2c1ncn2[C@H]1C[C@H](O)[C@H](CO)O1 ZINC000004995558 170051642 /nfs/dbraw/zinc/05/16/42/170051642.db2.gz ZWPYUXAXLRFWQC-HCWXCVPCSA-N 0 0 269.236 -0.812 1 0 CBAFRN Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)C2)c(N)n1 ZINC000005012886 170055386 /nfs/dbraw/zinc/05/53/86/170055386.db2.gz MAGAOIQNXNHTLK-FSDSQADBSA-N 0 0 264.289 -0.705 1 0 CBAFRN O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)C[C@@H]2F)cc1Cl ZINC000005808079 170141909 /nfs/dbraw/zinc/14/19/09/170141909.db2.gz WSUYCTSQZMMHEW-YFEGFQIRSA-N 0 0 264.640 -0.192 1 0 CBAFRN Cn1c(=O)n2n(c1=O)[C@@H](S(=O)(=O)c1ccccc1)C2 ZINC000005846820 170146612 /nfs/dbraw/zinc/14/66/12/170146612.db2.gz 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endogenous,in-vitro CBAFRN C[C@H](O)CCc1nc2c(nc(-n3nccn3)n2C)c(N)n1 ZINC000068246079 525730643 /nfs/dbraw/zinc/73/06/43/525730643.db2.gz HMSFWLUZEDMXMM-ZETCQYMHSA-N 0 0 288.315 -0.160 1 0 CBAFRN Nc1ccc2nc(Cl)n([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c1 ZINC000049792986 527509452 /nfs/dbraw/zinc/50/94/52/527509452.db2.gz RECBTGLOYDXQKO-DBIOUOCHSA-N 0 0 299.714 -0.117 1 0 CBAFRN OC[C@@H]1O[C@H](n2cnc3c2N=CCC[C@H]3O)[C@@H](O)[C@H]1O ZINC000049113286 527599562 /nfs/dbraw/zinc/59/95/62/527599562.db2.gz QZSADUODEOMMSN-ZZPRRZMJSA-N 0 0 283.284 -0.976 1 0 CBAFRN COc1ccc(C[C@@H](O)[C@H](OC(C)=O)[C@H](O)CO)cc1 ZINC000000006614 560176673 /nfs/dbraw/zinc/17/66/73/560176673.db2.gz JATBUOZGJQJSGA-MCIONIFRSA-N 0 0 284.308 -0.117 1 0 in-vitro CBAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000033949506 574414136 /nfs/dbraw/zinc/41/41/36/574414136.db2.gz IQHUITKNHOKGFC-FBIMIBRVSA-N 0 0 266.297 -0.493 1 0 endogenous,in-vitro CBAFRN C[C@H](O)C(NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-] ZINC000100386873 574417714 /nfs/dbraw/zinc/41/77/14/574417714.db2.gz MWFRRQKSRNTJCI-FSPLSTOPSA-N 0 0 256.262 -0.938 1 0 endogenous,in-vitro CBAFRN C[C@@H](O)[C@H]([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100388213 574418219 /nfs/dbraw/zinc/41/82/19/574418219.db2.gz GDUDUWGYZVHEIT-XRGYYRRGSA-N 0 0 256.262 -0.938 1 0 endogenous,in-vitro CBAFRN CCCCN1C(=O)CS[C@H]1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000095557713 185009437 /nfs/dbraw/zinc/00/94/37/185009437.db2.gz UQTMBOILMIBSNH-KLIJAQQISA-N 0 0 291.369 -0.831 1 0 CBAFRN Cn1c2nc3n(c2c(=O)n(C)c1=O)CCCN3C1CC1 ZINC000095576057 185011498 /nfs/dbraw/zinc/01/14/98/185011498.db2.gz YJTOUVRAECHGPQ-UHFFFAOYSA-N 0 0 275.312 -0.194 1 0 CBAFRN Cc1cnc(N)c2ncn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c21 ZINC000095596249 185015537 /nfs/dbraw/zinc/01/55/37/185015537.db2.gz PGEDSUQDNKQQCR-GJOTXNKNSA-N 0 0 264.285 -0.651 1 0 CBAFRN CC(C)C[C@@H](N)C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000095617758 185016388 /nfs/dbraw/zinc/01/63/88/185016388.db2.gz GSRPWCGECLOSNH-JGVFFNPUSA-N 0 0 259.306 -0.805 1 0 endogenous,in-man CBAFRN CSc1nc(N)n(-c2ccncc2S(N)(=O)=O)n1 ZINC000096932813 185131772 /nfs/dbraw/zinc/13/17/72/185131772.db2.gz VPPAXTRQUWCOJD-UHFFFAOYSA-N 0 0 286.342 -0.386 1 0 CBAFRN C[C@@H]1CC[C@@]2(O)[C@@]13CC(=O)[C@](C)(O)[C@@]2(C)COC(=O)[C@@H]3O ZINC000095914206 290810533 /nfs/dbraw/zinc/81/05/33/290810533.db2.gz YFWNLTSSYBNEQE-CAKNPPFYSA-N 0 0 298.335 -0.218 1 0 biogenic,in-vitro CBAFRN COC1(OC)CNC(=C[N+](=O)[O-])N(C[C@H]2CCOC2)C1 ZINC000103283115 185825092 /nfs/dbraw/zinc/82/50/92/185825092.db2.gz VIYJBWRSUMYBRP-VUUNSECVSA-N 0 0 287.316 -0.007 1 0 CBAFRN C[C@@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@H](O)[C@H](O)[C@H]1O ZINC000031157295 351377185 /nfs/dbraw/zinc/37/71/85/351377185.db2.gz HHIYFURVKQDJLD-CNJBRALLSA-N 0 0 282.292 -0.400 1 0 CBAFRN CS(=O)(=O)Nc1ccc(C(=O)[O-])cc1[C@H](O)C[NH3+] ZINC000004641585 169992500 /nfs/dbraw/zinc/99/25/00/169992500.db2.gz LOXCJQTVAQKLTJ-SECBINFHSA-N 0 0 274.298 -0.252 1 0 CBAFRN CCOC(=O)[C@@]12C(C)=CC(=O)O[C@]1(C)[C@@H]1C(=O)NC(=O)[C@H]12 ZINC000005824073 170144124 /nfs/dbraw/zinc/14/41/24/170144124.db2.gz HJIXHSQKUYZNRT-AWRWRYAPSA-N 0 0 293.275 -0.300 1 0 CBAFRN CC(=O)c1cn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O ZINC000005884273 170149743 /nfs/dbraw/zinc/14/97/43/170149743.db2.gz AIQHJGDQZXHKRM-DJLDLDEBSA-N 0 0 286.309 -0.904 1 0 CBAFRN COC(=O)[C@@H]1CS(=O)(=O)[C@@H](C(C)C)N1C(C)=O ZINC000005963286 170163602 /nfs/dbraw/zinc/16/36/02/170163602.db2.gz HNVJCZGEWAEPEP-IUCAKERBSA-N 0 0 263.315 -0.213 1 0 CBAFRN O=c1[nH]c2c(c3cc4c(cc13)OCO4)C[C@H](O)[C@@H](O)[C@H]2O ZINC000005973917 170164646 /nfs/dbraw/zinc/16/46/46/170164646.db2.gz WUIRXRZETQZVRK-CKLFPEKLSA-N 0 0 291.259 -0.432 1 0 CBAFRN Nc1ccnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000005975138 170164922 /nfs/dbraw/zinc/16/49/22/170164922.db2.gz NFSMISQRIPNDDE-DJLDLDEBSA-N 0 0 250.258 -0.346 1 0 CBAFRN COC(=O)C1(NC(=O)[C@H]([NH3+])CC(=O)[O-])[C@H](C)[C@@H]1C ZINC000006002656 170167291 /nfs/dbraw/zinc/16/72/91/170167291.db2.gz TYYAGDQUOFWSCB-MTYMFZLTSA-N 0 0 258.274 -0.898 1 0 CBAFRN O=C1N[C@@H]2[C@H](C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(cc21)OCO3 ZINC000006524643 170210019 /nfs/dbraw/zinc/21/00/19/170210019.db2.gz KKAHUDOWKGIGAA-IAWGOJCDSA-N 0 0 293.275 -0.903 1 0 CBAFRN Nc1nc(F)nc2c1ncn2[C@@H]1CO[C@H](CO)O1 ZINC000006585571 170216379 /nfs/dbraw/zinc/21/63/79/170216379.db2.gz CDNIAFXFMZPGPJ-WHFBIAKZSA-N 0 0 255.209 -0.589 1 0 CBAFRN OC[C@@H]1OC[C@H](On2cnc3c2ncnc3Cl)O1 ZINC000006585406 170216424 /nfs/dbraw/zinc/21/64/24/170216424.db2.gz WDYRZGTZDQEIOI-RITPCOANSA-N 0 0 272.648 -0.400 1 0 CBAFRN CCn1nc(-c2ccc[nH]2)nc2c(=O)n(C)c(=O)nc1-2 ZINC000008203131 170324463 /nfs/dbraw/zinc/32/44/63/170324463.db2.gz AWVABKDLGNOOSR-UHFFFAOYSA-N 0 0 272.268 -0.148 1 0 CBAFRN C=CC1=C[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000013448345 170551065 /nfs/dbraw/zinc/55/10/65/170551065.db2.gz YKUNBPPXCQOZQI-QNSHHTMESA-N 0 0 259.269 -0.203 1 0 CBAFRN COc1ccc(S(=O)(=O)N(C)NS(C)(=O)=O)cc1 ZINC000026261228 171477228 /nfs/dbraw/zinc/47/72/28/171477228.db2.gz VTEODMBKCYQGQX-UHFFFAOYSA-N 0 0 294.354 -0.220 1 0 CBAFRN C[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)NC1CCCC1 ZINC000026571721 171491952 /nfs/dbraw/zinc/49/19/52/171491952.db2.gz DLBLFBVFAWXGLQ-APPZFPTMSA-N 0 0 271.317 -0.648 1 0 CBAFRN O=c1nc(NO)ccn1[C@H]1C[C@H](O)[C@H](CCO)O1 ZINC000027523667 171519243 /nfs/dbraw/zinc/51/92/43/171519243.db2.gz JSZCJHLHSKURKM-ACLDMZEESA-N 0 0 257.246 -0.925 1 0 CBAFRN CCCc1nc(C)c2cnn(C[C@H](O)CO)c(=O)n21 ZINC000029414667 171597834 /nfs/dbraw/zinc/59/78/34/171597834.db2.gz WDOLPYZLCWIFOA-VIFPVBQESA-N 0 0 266.301 -0.495 1 0 CBAFRN CC1(C)[C@@H](CO)C[C@@H]1Cn1nnc2c1nc(N)[nH]c2=O ZINC000040584810 174345521 /nfs/dbraw/zinc/34/55/21/174345521.db2.gz VRNOVOFDDDOBOE-RNFRBKRXSA-N 0 0 278.316 -0.249 1 0 CBAFRN CC(C)[C@H]1NC(=O)[C@H]2CSCCS(=O)(=O)N2C1=O ZINC000072101998 176316061 /nfs/dbraw/zinc/31/60/61/176316061.db2.gz PRAABKKIHHPSSV-HTQZYQBOSA-N 0 0 292.382 -0.585 1 0 CBAFRN Nc1nccc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)n1 ZINC000072109192 176316829 /nfs/dbraw/zinc/31/68/29/176316829.db2.gz YZUCJGXJSJSVQK-STQMWFEESA-N 0 0 288.307 -0.027 1 0 CBAFRN CCN1C(=O)N(C(C)=O)[C@H]2[C@H]1N(C(C)=O)C(=O)N2C(C)=O ZINC000000356317 276146039 /nfs/dbraw/zinc/14/60/39/276146039.db2.gz TZZJLROVIZDDJG-NXEZZACHSA-N 0 0 296.283 -0.227 3 0 CBAFRN CSCCC(NC(=O)[C@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000100388300 574418233 /nfs/dbraw/zinc/41/82/33/574418233.db2.gz MPGSNAIVKCKPNO-IYSWYEEDSA-N 0 0 250.320 -0.151 1 0 endogenous,in-vitro CBAFRN Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H]2CS2)[C@@H](O)[C@H]1O ZINC000049017319 527576834 /nfs/dbraw/zinc/57/68/34/527576834.db2.gz YGWOISOSQCGZJA-RWONEVQGSA-N 0 0 295.324 -0.857 1 0 CBAFRN OC[C@H]1O[C@@H](n2cnc3c2cc[nH]c3=S)[C@H](O)[C@@H]1O ZINC000049340476 527624381 /nfs/dbraw/zinc/62/43/81/527624381.db2.gz ZQEIAPHHPGDHCX-PNHWDRBUSA-N 0 0 283.309 -0.669 1 0 CBAFRN Cn1nnnc1Sc1ccncc1S(N)(=O)=O ZINC000049807752 527660947 /nfs/dbraw/zinc/66/09/47/527660947.db2.gz QTDUQCQNDOKLDS-UHFFFAOYSA-N 0 0 272.315 -0.596 1 0 CBAFRN [NH3+][C@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000034273693 571750522 /nfs/dbraw/zinc/75/05/22/571750522.db2.gz LNCFUHAPNTYMJB-RKDXNWHRSA-N 0 0 252.274 -0.645 1 0 endogenous,in-man CBAFRN C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000034382705 571751591 /nfs/dbraw/zinc/75/15/91/571751591.db2.gz WCRFXRIWBFRZBR-GGVZMXCHSA-N 0 0 282.296 -0.788 1 0 endogenous,in-man CBAFRN CCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000002047756 571682462 /nfs/dbraw/zinc/68/24/62/571682462.db2.gz JVAZJLFFSJARQM-KNZXXDILSA-N 0 0 264.318 -0.617 1 0 endogenous,in-man CBAFRN N[C@@H](Cc1ccccc1)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000095617781 571796142 /nfs/dbraw/zinc/79/61/42/571796142.db2.gz XWHWNYMBZXDFRP-MNOVXSKESA-N 0 0 293.323 -0.609 1 0 endogenous,in-man CBAFRN CC[C@H](C)[C@@H](N)C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000095617756 574417016 /nfs/dbraw/zinc/41/70/16/574417016.db2.gz PFUZINYUQIJPNG-ACLDMZEESA-N 0 0 259.306 -0.805 1 0 endogenous,in-man CBAFRN CSCCC(NC(=O)[C@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000100386472 574417581 /nfs/dbraw/zinc/41/75/81/574417581.db2.gz HPOQFUBUAOYIBO-ZCFIWIBFSA-N 0 0 277.346 -0.266 1 0 endogenous,in-vitro CBAFRN [NH3+][C@@H](CO)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100388020 574418111 /nfs/dbraw/zinc/41/81/11/574418111.db2.gz SIZWVTNDVDPCDI-VIFPVBQESA-N 0 0 252.270 -0.050 1 0 endogenous,in-vitro CBAFRN NC1=C(Cc2ccsc2)[C@@H]2NC(N)=[NH+]C([O-])=C2N1 ZINC000027759059 581100431 /nfs/dbraw/zinc/10/04/31/581100431.db2.gz ZJESHADKOLVRNS-YUMQZZPRSA-N 0 0 263.326 -0.754 1 0 CBAFRN O[C@@H]1[C@H](O)[C@@H]2N=C(Nc3ccccc3)O[C@@H]2[C@H]1O ZINC000253851730 581101913 /nfs/dbraw/zinc/10/19/13/581101913.db2.gz KKMTTWOORXFHAR-GEVSDDDWSA-N 0 0 250.254 -0.682 1 0 CBAFRN C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c1nc(N)nc2N ZINC000082149111 177924349 /nfs/dbraw/zinc/92/43/49/177924349.db2.gz ARKSPDBFTXKZHC-NBYAQTDISA-N 0 0 297.290 -0.426 1 0 CBAFRN Cc1ncnc2c1ccn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O ZINC000095563358 185010755 /nfs/dbraw/zinc/01/07/55/185010755.db2.gz LLAWFVVUPYICOG-UTUOFQBUSA-N 0 0 261.281 -0.065 1 0 CBAFRN CC[C@@H](O)C(=O)OCCOCCOCCOC ZINC000095579833 185011311 /nfs/dbraw/zinc/01/13/11/185011311.db2.gz NGXUMZMSRATYNK-SNVBAGLBSA-N 0 0 250.291 -0.020 1 0 CBAFRN CCC(=O)N[C@H]1C=C[C@H](CC(=O)OC)O[C@@H]1CO ZINC000095602767 185015060 /nfs/dbraw/zinc/01/50/60/185015060.db2.gz FSRWVHNAALREIT-KXUCPTDWSA-N 0 0 257.286 -0.240 3 0 CBAFRN [NH3+][C@H](Cc1ccccc1)C(=O)NC(CO)C(=O)[O-] ZINC000100387792 571809029 /nfs/dbraw/zinc/80/90/29/571809029.db2.gz DLPAJMQPGYJOGN-SECBINFHSA-N 0 0 252.270 -0.050 1 0 endogenous,in-vitro CBAFRN Cc1cc(O)cc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000070455450 290810534 /nfs/dbraw/zinc/81/05/34/290810534.db2.gz ZTHJDVHNGYKCSH-KXNHARMFSA-N 0 0 256.254 -0.482 1 0 biogenic,in-vitro CBAFRN C[C@@H]1C(=O)C[C@]23CC(=O)OC[C@@]1(C)[C@@]2(O)[C@@H](O)C[C@]3(C)O ZINC000038259076 290810541 /nfs/dbraw/zinc/81/05/41/290810541.db2.gz XQYONIHCFMDHHO-TVWLQGTESA-N 0 0 298.335 -0.218 1 0 biogenic,in-vitro CBAFRN CC1(C)O[C@H]2CCN3[C@@H]([C@@H]2O1)[C@@H](O)COS3(=O)=O ZINC000169301746 188656123 /nfs/dbraw/zinc/65/61/23/188656123.db2.gz OLIVZDQVMAZFHY-RBXMUDONSA-N 0 0 279.314 -0.783 1 0 CBAFRN C[C@@H](O)/C=C/C=C/[C@H]1OC[C@@H]2[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2O ZINC000169326114 188658439 /nfs/dbraw/zinc/65/84/39/188658439.db2.gz KBKBJVZZIPXQCD-HGQLRBIYSA-N 0 0 270.325 -0.403 1 0 CBAFRN COC(=O)C(O)(O)[C@H](CCSC)NC(C)=O ZINC000205470472 372865234 /nfs/dbraw/zinc/86/52/34/372865234.db2.gz SUMQRTRYVUYLNT-ZETCQYMHSA-N 0 0 251.304 -0.902 2 0 CBAFRN COC(=O)[C@H]1OC=C[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000112755528 291951080 /nfs/dbraw/zinc/95/10/80/291951080.db2.gz QYYMNOQXLQYOFN-AEJSXWLSSA-N 0 0 258.226 -0.065 2 0 CBAFRN COc1ccc(C(=O)O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@H]2OC)cc1 ZINC000001604026 169724150 /nfs/dbraw/zinc/72/41/50/169724150.db2.gz SUPLYEZVLKNYNH-FMSGJZPZSA-N 0 0 298.291 -0.055 1 0 CBAFRN Nc1ncnc2c1ncn2O[C@H]1CS[C@@H](CO)O1 ZINC000005941419 170159667 /nfs/dbraw/zinc/15/96/67/170159667.db2.gz RYKPHLAAPYSUHB-WDSKDSINSA-N 0 0 269.286 -0.755 1 0 CBAFRN O=C1NC(=O)[C@](c2ccccc2)(C2=C[C@@H](O)[C@H](O)C=C2)N1 ZINC000006116333 170177106 /nfs/dbraw/zinc/17/71/06/170177106.db2.gz FEEKFEKCXIDMIS-JMSVASOKSA-N 0 0 286.287 -0.061 1 0 world CBAFRN Cc1cn([C@H]2C[C@H](CF)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000006521303 170209439 /nfs/dbraw/zinc/20/94/39/170209439.db2.gz HCMQGCRWHVEZEP-IWSPIJDZSA-N 0 0 258.249 -0.289 1 0 CBAFRN Nc1ccn([C@H]2C[C@H](O)[C@@](/C=C/Cl)(CO)O2)c(=O)n1 ZINC000006524765 170209912 /nfs/dbraw/zinc/20/99/12/170209912.db2.gz VNFUANKTFGMHSJ-CNRUIFOESA-N 0 0 287.703 -0.411 1 0 CBAFRN Nc1nc(F)nc2c1ncn2[C@H]1CO[C@H](CO)O1 ZINC000006585591 170216226 /nfs/dbraw/zinc/21/62/26/170216226.db2.gz CDNIAFXFMZPGPJ-UHNVWZDZSA-N 0 0 255.209 -0.589 1 0 CBAFRN NS(=O)(=O)c1ccc(S(=O)(=O)CCCCO)s1 ZINC000013475426 170554736 /nfs/dbraw/zinc/55/47/36/170554736.db2.gz WJGJBTRPKNBZBW-UHFFFAOYSA-N 0 0 299.395 -0.058 1 0 CBAFRN Nc1cccc2c1C(=O)N([C@@]1(F)CCC(=O)NC1=O)C2=O ZINC000013553503 170561378 /nfs/dbraw/zinc/56/13/78/170561378.db2.gz ZCBLQEBIFSNMGV-ZDUSSCGKSA-N 0 0 291.238 -0.033 1 0 CBAFRN CCc1nc2c(ncnc2N)n1[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000013651732 170573883 /nfs/dbraw/zinc/57/38/83/170573883.db2.gz ZBCNEVDSHOHZCZ-LKEWCRSYSA-N 0 0 279.300 -0.388 1 0 CBAFRN Nc1nc2c(nc(N)[nH]c2=O)n1-c1cccc(CO)c1 ZINC000013826473 170601200 /nfs/dbraw/zinc/60/12/00/170601200.db2.gz OMUYATAQPJLIPD-UHFFFAOYSA-N 0 0 272.268 -0.235 1 0 CBAFRN NS(=O)(=O)c1ccc(-n2cc(CO)nn2)cc1 ZINC000014958136 170649867 /nfs/dbraw/zinc/64/98/67/170649867.db2.gz IIQIBRLYHGPETH-UHFFFAOYSA-N 0 0 254.271 -0.593 1 0 CBAFRN Nc1ncnc2c1ncn2O[C@@H]1CS[C@H](CO)O1 ZINC000026287353 171478672 /nfs/dbraw/zinc/47/86/72/171478672.db2.gz RYKPHLAAPYSUHB-PHDIDXHHSA-N 0 0 269.286 -0.755 1 0 CBAFRN Nc1ncnc2c1ncn2O[C@H]1CS[C@H](CO)O1 ZINC000026287364 171478780 /nfs/dbraw/zinc/47/87/80/171478780.db2.gz RYKPHLAAPYSUHB-NTSWFWBYSA-N 0 0 269.286 -0.755 1 0 CBAFRN Cn1c2nnn([C@H]3CCCC[C@H]3O)c2c(=O)n(C)c1=O ZINC000026746919 171498396 /nfs/dbraw/zinc/49/83/96/171498396.db2.gz NBGNVUOTPWSQOT-JGVFFNPUSA-N 0 0 279.300 -0.695 1 0 CBAFRN CC(=O)O[C@@H]1OC(=O)[C@@](OC(C)=O)(C(C)=O)[C@@H]1C ZINC000027860470 171534392 /nfs/dbraw/zinc/53/43/92/171534392.db2.gz ARMHZPOWEKVCHL-VPFRCSFRSA-N 0 0 258.226 -0.041 1 0 CBAFRN Nc1ncc2ncn([C@@H]3CO[C@H](CO)[C@@H](O)C3)c2n1 ZINC000027900058 171537282 /nfs/dbraw/zinc/53/72/82/171537282.db2.gz OWVQJTCUGMDRQE-CNUIFLNQSA-N 0 0 265.273 -0.908 1 0 CBAFRN Nc1ncnc2c1ncn2[C@H]1S[C@@H](CO)[C@@H]1CO ZINC000028569715 171564263 /nfs/dbraw/zinc/56/42/63/171564263.db2.gz KHTCKRUHKATUBQ-VGIXGZPDSA-N 0 0 267.314 -0.377 1 0 CBAFRN CCO[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O ZINC000029332301 171593922 /nfs/dbraw/zinc/59/39/22/171593922.db2.gz YHZLCQMGFULAEQ-XKSSXDPKSA-N 0 0 256.258 -0.513 1 0 CBAFRN CCOP(=O)(C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)OCC ZINC000031899385 171656483 /nfs/dbraw/zinc/65/64/83/171656483.db2.gz LYEYSPMBJBJGLG-UTINFBMNSA-N 0 0 284.245 -0.266 1 0 CBAFRN Nc1nc2c(ncn2/C=C2/CC2(CO)CO)c(F)n1 ZINC000038145081 174134524 /nfs/dbraw/zinc/13/45/24/174134524.db2.gz HZCOCXVXPHTSQM-KXFIGUGUSA-N 0 0 265.248 -0.237 1 0 CBAFRN Cc1ccc2c(c1)[nH]c(=O)n2-c1n[nH]nc1C(N)=O ZINC000040402915 174253618 /nfs/dbraw/zinc/25/36/18/174253618.db2.gz DECNXGHUDDGLEK-UHFFFAOYSA-N 0 0 258.241 -0.156 1 0 CBAFRN CCOC(=O)C1=C[C@H](C)[C@@H](O)[C@H]2OC/C(=C\CO)[C@@]12O ZINC000040421585 174257875 /nfs/dbraw/zinc/25/78/75/174257875.db2.gz XMCBTKVDVLJKOS-VNFDMJMISA-N 0 0 284.308 -0.465 1 0 CBAFRN CNC(=O)c1c(CS(C)(=O)=O)nc2ccccc2[n+]1[O-] ZINC000040641405 174364203 /nfs/dbraw/zinc/36/42/03/174364203.db2.gz HGDKQMPYILIRIP-UHFFFAOYSA-N 0 0 295.320 -0.228 1 0 CBAFRN NC(=O)CCN1C(=O)C(=O)N(Cc2ccccc2)C1=O ZINC000071329188 176124051 /nfs/dbraw/zinc/12/40/51/176124051.db2.gz PHQKFFKSQNNNEL-UHFFFAOYSA-N 0 0 275.264 -0.147 1 0 CBAFRN O=c1[nH]c(=O)n([C@@H]2CC[C@@H](O)[C@H]2O)c2ncsc21 ZINC000072104312 176316116 /nfs/dbraw/zinc/31/61/16/176316116.db2.gz MABWFQWMGMAYSM-PBXRRBTRSA-N 0 0 269.282 -0.797 1 0 CBAFRN CS(=O)(=O)Oc1ccc([C@@H](O)[C@H](O)CO)cc1 ZINC000072125939 176320740 /nfs/dbraw/zinc/32/07/40/176320740.db2.gz HZEHOYLYUCZEGF-NXEZZACHSA-N 0 0 262.283 -0.588 1 0 CBAFRN CC[C@@H](C)[C@@H](NC(=O)[C@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000069485799 574415473 /nfs/dbraw/zinc/41/54/73/574415473.db2.gz XITLYYAIPBBHPX-ZXFLCMHBSA-N 0 0 259.306 -0.805 1 0 endogenous,in-man CBAFRN CC[C@@H](C)[C@@H](N)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000100771147 574418513 /nfs/dbraw/zinc/41/85/13/574418513.db2.gz PFUZINYUQIJPNG-ZXFLCMHBSA-N 0 0 259.306 -0.805 1 0 endogenous,in-vitro CBAFRN COC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC)[C@@H]1OC ZINC000117906605 518094853 /nfs/dbraw/zinc/09/48/53/518094853.db2.gz CQSANRRCLONMRY-QCNRFFRDSA-N 0 0 286.284 -0.890 1 0 CBAFRN C[C@]1(CN2Cc3cccnc3C2=O)NC(=O)NC1=O ZINC000049525747 525243405 /nfs/dbraw/zinc/24/34/05/525243405.db2.gz UJIPOPYBPYUDID-GFCCVEGCSA-N 0 0 260.253 -0.365 1 0 CBAFRN OC[C@@H]1O[C@@H](n2cnc3c2N=CCC[C@H]3O)[C@@H](O)[C@H]1O ZINC000049113287 527600839 /nfs/dbraw/zinc/60/08/39/527600839.db2.gz QZSADUODEOMMSN-MNMSIHAPSA-N 0 0 283.284 -0.976 1 0 CBAFRN CCOC(=O)CCC(=O)O[C@H](CC(=O)OC)C(=O)OC ZINC000095914030 560056236 /nfs/dbraw/zinc/05/62/36/560056236.db2.gz PPINHCAVCNUAKJ-MRVPVSSYSA-N 0 0 290.268 -0.022 1 0 biogenic,in-vitro CBAFRN COc1ccc(C(=O)O[C@@H]2CO[C@H](CO)[C@H]2O)cc1 ZINC000059587675 560082794 /nfs/dbraw/zinc/08/27/94/560082794.db2.gz AEAKFXFPKVVEPM-IJLUTSLNSA-N 0 0 268.265 -0.027 1 0 biogenic,in-vitro CBAFRN NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000040439659 571762033 /nfs/dbraw/zinc/76/20/33/571762033.db2.gz VHLZDSUANXBJHW-QWRGUYRKSA-N 0 0 293.323 -0.609 1 0 endogenous,in-man CBAFRN N[C@@H](Cc1ccccc1)C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000095617779 571796195 /nfs/dbraw/zinc/79/61/95/571796195.db2.gz XWHWNYMBZXDFRP-QWRGUYRKSA-N 0 0 293.323 -0.609 1 0 endogenous,in-man CBAFRN N[C@H](Cc1ccccc1)C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000095617780 571796283 /nfs/dbraw/zinc/79/62/83/571796283.db2.gz XWHWNYMBZXDFRP-WDEREUQCSA-N 0 0 293.323 -0.609 1 0 endogenous,in-man CBAFRN CSCCC(NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000100388307 574418243 /nfs/dbraw/zinc/41/82/43/574418243.db2.gz MPGSNAIVKCKPNO-VDTYLAMSSA-N 0 0 250.320 -0.151 1 0 endogenous,in-vitro CBAFRN NC(=O)CC(NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000100388616 574418371 /nfs/dbraw/zinc/41/83/71/574418371.db2.gz BTNKYZHUGARKEF-SECBINFHSA-N 0 0 295.295 -0.461 1 0 endogenous,in-vitro CBAFRN CC1=NC[C@@H](O)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2N1 ZINC000029247396 581091609 /nfs/dbraw/zinc/09/16/09/581091609.db2.gz ULHKJBQUOHOHTO-ZYUZMQFOSA-N 0 0 282.300 -0.599 1 0 CBAFRN NC1=C(Cc2ccsc2)[C@@H]2NC(N)=[NH+]C([O-])=C2N1 ZINC000027759053 581100342 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SMHGHSGAYGAYNE-GMTAPVOTSA-N 0 0 262.265 -0.376 1 0 CBAFRN CNC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2 ZINC000045339603 175361165 /nfs/dbraw/zinc/36/11/65/175361165.db2.gz FHJATAOPAMGZMG-IJLUTSLNSA-N 0 0 276.292 -0.115 1 0 CBAFRN Cc1ccc(C2=NN[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)CO)S2)cc1 ZINC000013151369 524234928 /nfs/dbraw/zinc/23/49/28/524234928.db2.gz OKAFFSMYYKLSPP-MRBYEJRBSA-N 0 0 298.364 -0.606 1 0 CBAFRN OC[C@H]1O[C@H](n2cnc3c2cc[nH]c3=S)[C@H](O)[C@@H]1O ZINC000049340474 527624142 /nfs/dbraw/zinc/62/41/42/527624142.db2.gz ZQEIAPHHPGDHCX-AAQQEJRNSA-N 0 0 283.309 -0.669 1 0 CBAFRN [NH3+][C@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000034273694 571750594 /nfs/dbraw/zinc/75/05/94/571750594.db2.gz LNCFUHAPNTYMJB-BDAKNGLRSA-N 0 0 252.274 -0.645 1 0 endogenous,in-man CBAFRN NC(=O)CC[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000050027566 571768173 /nfs/dbraw/zinc/76/81/73/571768173.db2.gz VHLZDSUANXBJHW-MNOVXSKESA-N 0 0 293.323 -0.609 1 0 endogenous,in-man CBAFRN CC[C@@H](C)[C@@H](NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000069485802 574048878 /nfs/dbraw/zinc/04/88/78/574048878.db2.gz XITLYYAIPBBHPX-BKPPORCPSA-N 0 0 259.306 -0.805 1 0 endogenous,in-vitro CBAFRN [NH3+]CCCCC(NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000069486850 574415897 /nfs/dbraw/zinc/41/58/97/574415897.db2.gz IVSPFJNLTGEQMP-SSDOTTSWSA-N 0 0 275.305 -0.291 1 0 endogenous,in-vitro CBAFRN C[C@@H](O)C(NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-] ZINC000100386871 574417760 /nfs/dbraw/zinc/41/77/60/574417760.db2.gz MWFRRQKSRNTJCI-VDTYLAMSSA-N 0 0 256.262 -0.938 1 0 endogenous,in-vitro CBAFRN [NH3+][C@H](CO)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100388016 574418113 /nfs/dbraw/zinc/41/81/13/574418113.db2.gz SIZWVTNDVDPCDI-SECBINFHSA-N 0 0 252.270 -0.050 1 0 endogenous,in-vitro CBAFRN Nc1ccnc2c1ncn2[C@H]1C[C@H](CO)[C@H](O)[C@@H]1O ZINC000036295117 581100093 /nfs/dbraw/zinc/10/00/93/581100093.db2.gz ONFNKNFUXUXOOU-JGWOGQQGSA-N 0 0 264.285 -0.711 1 0 CBAFRN C[C@@H](O)C[C@H]1C[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000096907898 185128573 /nfs/dbraw/zinc/12/85/73/185128573.db2.gz GKBQORWUVIAVKO-BEBVASNESA-N 0 0 293.327 -0.538 1 0 CBAFRN CC(C)CNC(=O)CNC(=O)[C@H](O)C(C)(C)CO ZINC000096917914 185129691 /nfs/dbraw/zinc/12/96/91/185129691.db2.gz WOXIPYDYSMEWHC-JTQLQIEISA-N 0 0 260.334 -0.746 1 0 CBAFRN CSCC[C@@H](NC(=O)[C@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000069486063 571773363 /nfs/dbraw/zinc/77/33/63/571773363.db2.gz APIDTRXFGYOLLH-FSDSQADBSA-N 0 0 250.320 -0.983 1 0 endogenous,in-vitro CBAFRN C[C@H](O)[C@H]([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100388218 571809590 /nfs/dbraw/zinc/80/95/90/571809590.db2.gz GDUDUWGYZVHEIT-XNCJUZBTSA-N 0 0 256.262 -0.938 1 0 endogenous,in-vitro CBAFRN O=C1c2ccccc2S[C@@H]2[C@H](O)[C@H](O)[C@H](O)CN12 ZINC000084618438 178904886 /nfs/dbraw/zinc/90/48/86/178904886.db2.gz QSTIQBJVDMSSEK-UGKPPGOTSA-N 0 0 267.306 -0.343 1 0 CBAFRN Cn1c(=O)cc(O)nc1SCC(=O)N1CCOCC1 ZINC000100642552 185721878 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0 0 275.308 -0.170 1 0 CBAFRN Cn1c(CO)cc(=O)c(O)c1CN1CCOCC1 ZINC000040846061 174418948 /nfs/dbraw/zinc/41/89/48/174418948.db2.gz XYNWLGSPPWTMLT-UHFFFAOYSA-N 0 0 254.286 -0.585 1 0 CBAFRN CO[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@H](F)[C@H]1O ZINC000045393965 175376070 /nfs/dbraw/zinc/37/60/70/175376070.db2.gz FTSSQMOSEYTTKM-RZWYQDGFSA-N 0 0 283.321 -0.408 1 0 CBAFRN CC(C)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O ZINC000072135750 176322441 /nfs/dbraw/zinc/32/24/41/176322441.db2.gz VJJIKIPFJVVAKF-PKIKSRDPSA-N 0 0 288.275 -0.751 1 0 CBAFRN Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)C12CC2 ZINC000072174693 176333856 /nfs/dbraw/zinc/33/38/56/176333856.db2.gz UELYUPRWHFFBTC-QQRDMOCMSA-N 0 0 291.311 -0.926 1 0 CBAFRN CC1(C)O[C@@H]2[C@@H](CO)O[C@H](n3ccc(N)nc3=O)[C@@H]2O1 ZINC000005606796 281418108 /nfs/dbraw/zinc/41/81/08/281418108.db2.gz UBGDNZQSYVIVHU-QQRDMOCMSA-N 0 0 283.284 -0.765 2 0 CBAFRN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@H]1CCC(=O)N(CC(=O)[O-])C1=O ZINC000049112728 522369142 /nfs/dbraw/zinc/36/91/42/522369142.db2.gz NHHJFTZCTQFPNM-FYBVGQRMSA-N 0 0 299.327 -0.922 1 0 CBAFRN C[NH+](C)[C@H](CCc1ncc(C[C@H]([NH3+])C(=O)[O-])[nH]1)C(=O)[O-] ZINC000013532342 560218816 /nfs/dbraw/zinc/21/88/16/560218816.db2.gz GFBGZDGVFNNXRE-DTWKUNHWSA-N 0 0 284.316 -0.689 1 0 in-vitro CBAFRN C[C@H](O)[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000034382706 571752017 /nfs/dbraw/zinc/75/20/17/571752017.db2.gz WCRFXRIWBFRZBR-BKDNQFJXSA-N 0 0 282.296 -0.788 1 0 endogenous,in-man CBAFRN NC(=O)CC[C@@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000050027617 571768439 /nfs/dbraw/zinc/76/84/39/571768439.db2.gz VHLZDSUANXBJHW-GHMZBOCLSA-N 0 0 293.323 -0.609 1 0 endogenous,in-man CBAFRN [NH3+][C@@H](CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100388072 574418109 /nfs/dbraw/zinc/41/81/09/574418109.db2.gz GZYSQCNCKXADAD-VIFPVBQESA-N 0 0 268.269 -0.344 1 0 endogenous,in-vitro CBAFRN Nc1ncnc2c1ncn2[C@@H]1C/C(=C\F)[C@@H](O)[C@H]1O ZINC000029414814 581100333 /nfs/dbraw/zinc/10/03/33/581100333.db2.gz KOUXHHRRBXETSM-IKRITCMCSA-N 0 0 265.248 -0.072 1 0 CBAFRN CC(C)C[C@@H](N)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000095617760 185016204 /nfs/dbraw/zinc/01/62/04/185016204.db2.gz GSRPWCGECLOSNH-HTQZYQBOSA-N 0 0 259.306 -0.805 1 0 endogenous,in-man CBAFRN Cc1cc2c(ncnc2N)n1[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000096902847 185128394 /nfs/dbraw/zinc/12/83/94/185128394.db2.gz BNKDNZHCEPVIRQ-IVZWLZJFSA-N 0 0 264.285 -0.037 1 0 CBAFRN CC1=C[C@@H](C[C@@H](C(=O)[O-])[C@@H]2C[NH+]=C(N)N2)OC1=O ZINC000096915257 185128999 /nfs/dbraw/zinc/12/89/99/185128999.db2.gz AMYMYLNREHJDCT-RNJXMRFFSA-N 0 0 253.258 -0.555 1 0 CBAFRN NS(=O)(=O)c1ccc(SCCO)c2nonc21 ZINC000096910443 185129308 /nfs/dbraw/zinc/12/93/08/185129308.db2.gz QKSRZYGQQXSGRL-UHFFFAOYSA-N 0 0 275.311 -0.045 1 0 CBAFRN CCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO ZINC000096917892 185130108 /nfs/dbraw/zinc/13/01/08/185130108.db2.gz FRKFOYRPGGGWNQ-NSHDSACASA-N 0 0 274.361 -0.212 1 0 CBAFRN CSCCCNC(=O)CNC(=O)[C@H](O)C(C)(C)CO ZINC000096917924 185130347 /nfs/dbraw/zinc/13/03/47/185130347.db2.gz BGHCYMGCFUMLEC-JTQLQIEISA-N 0 0 292.401 -0.649 1 0 CBAFRN CC1(C)OC(=O)c2c1ccn(C[C@H](O)CO)c2=O ZINC000084710102 178918704 /nfs/dbraw/zinc/91/87/04/178918704.db2.gz DAGKHOCBMZWGTC-ZETCQYMHSA-N 0 0 253.254 -0.393 1 0 CBAFRN C[C@@H]1[C@H](O)[C@H](O)[C@@]2(O)[C@@]13CC(=O)[C@@H](C)[C@@]2(C)COC(=O)C3 ZINC000036451486 290810535 /nfs/dbraw/zinc/81/05/35/290810535.db2.gz GSXOHBVHCILQRF-YSJBTAPUSA-N 0 0 298.335 -0.363 1 0 biogenic,in-vitro CBAFRN CSc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000000001714 351297694 /nfs/dbraw/zinc/29/76/94/351297694.db2.gz ZDRFDHHANOYUTE-RYVZHVEOSA-N 0 0 298.324 -0.840 2 0 CBAFRN CC1(C)O[C@@H]2CCN3[C@@H]([C@@H]2O1)[C@@H](O)COS3(=O)=O ZINC000169301744 188656507 /nfs/dbraw/zinc/65/65/07/188656507.db2.gz OLIVZDQVMAZFHY-JQCXWYLXSA-N 0 0 279.314 -0.783 3 0 CBAFRN Nc1nc(F)nc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1 ZINC000004995561 170051871 /nfs/dbraw/zinc/05/18/71/170051871.db2.gz ZWPYUXAXLRFWQC-NGJCXOISSA-N 0 0 269.236 -0.812 1 0 in-vivo CBAFRN COC(OC)[C@@H]1OC[C@@H](O)[C@@H]1n1cnc2c1ncnc2N ZINC000005582321 170116028 /nfs/dbraw/zinc/11/60/28/170116028.db2.gz JPIVYOQPBJQSSH-BWVDBABLSA-N 0 0 295.299 -0.672 1 0 CBAFRN O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)C[C@@H]2F)cc1Cl ZINC000005808080 170142051 /nfs/dbraw/zinc/14/20/51/170142051.db2.gz WSUYCTSQZMMHEW-GZDOIFTASA-N 0 0 264.640 -0.192 1 0 CBAFRN CCOCn1c(N)c(C(N)=O)c2c1ncnc2N ZINC000005844913 170146831 /nfs/dbraw/zinc/14/68/31/170146831.db2.gz XSIVWMZRTYXSLI-UHFFFAOYSA-N 0 0 250.262 -0.311 1 0 CBAFRN CC[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O ZINC000006424734 170199984 /nfs/dbraw/zinc/19/99/84/170199984.db2.gz AKPDHAWHXJDZHO-JVUFJMBOSA-N 0 0 255.274 -0.754 1 0 CBAFRN Nc1nc(Cl)nc2c1ncn2[C@@H]1CO[C@H](CO)O1 ZINC000006585568 170216360 /nfs/dbraw/zinc/21/63/60/170216360.db2.gz PIGAIMDIRINNKI-WHFBIAKZSA-N 0 0 271.664 -0.074 1 0 CBAFRN C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(F)c2c1ncnc2N ZINC000006716094 170232128 /nfs/dbraw/zinc/23/21/28/170232128.db2.gz YOAGQSGRMBEQCY-YUTYNTIBSA-N 0 0 298.274 -0.846 1 0 CBAFRN O=c1nc(NO)ccn1[C@H]1C[C@H](O)[C@@H](CCO)O1 ZINC000027523668 171519064 /nfs/dbraw/zinc/51/90/64/171519064.db2.gz JSZCJHLHSKURKM-LKEWCRSYSA-N 0 0 257.246 -0.925 1 0 CBAFRN O=c1nc(NO)c(Cl)cn1[C@H]1C[C@H](O)[C@H](CCO)O1 ZINC000027524229 171519306 /nfs/dbraw/zinc/51/93/06/171519306.db2.gz AJJOPVWRSMUEBL-BIIVOSGPSA-N 0 0 291.691 -0.271 1 0 CBAFRN Nc1nc2c(ncn2[C@H]2C=C[C@H](CO)[C@@H](O)C2)c(=O)[nH]1 ZINC000027867222 171534642 /nfs/dbraw/zinc/53/46/42/171534642.db2.gz ZCDHANGQWNPRKP-CSMHCCOUSA-N 0 0 277.284 -0.828 1 0 CBAFRN O=C1NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)S2)[C@@H]2CCC[C@H]12 ZINC000027873921 171535285 /nfs/dbraw/zinc/53/52/85/171535285.db2.gz ADNGWVCBPOHGLJ-SQXHDICFSA-N 0 0 286.353 -0.108 1 0 CBAFRN COC(=O)[C@@H]1C[C@H](NC(=O)c2cnccn2)CN1C(C)=O ZINC000040404716 174254288 /nfs/dbraw/zinc/25/42/88/174254288.db2.gz FBMGHEDUGHGPQZ-ONGXEEELSA-N 0 0 292.295 -0.631 1 0 CBAFRN CCCCCCOC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O ZINC000040723360 174386060 /nfs/dbraw/zinc/38/60/60/174386060.db2.gz WZOJDUJJOGDPRS-NOOOWODRSA-N 0 0 264.318 -0.615 1 0 CBAFRN C[C@@H](NC(=O)[C@@H](C)NC(=O)CCCCC[NH3+])C(=O)[O-] ZINC000045284193 175353483 /nfs/dbraw/zinc/35/34/83/175353483.db2.gz ALAZZUSERSVRER-RKDXNWHRSA-N 0 0 273.333 -0.401 1 0 CBAFRN C[C@@H](NC(=O)CCCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-] ZINC000045284189 175353621 /nfs/dbraw/zinc/35/36/21/175353621.db2.gz ALAZZUSERSVRER-BDAKNGLRSA-N 0 0 273.333 -0.401 1 0 CBAFRN CCOC(=O)CN(C)c1nc(N(C)O)nc(N(C)O)n1 ZINC000045394126 175376137 /nfs/dbraw/zinc/37/61/37/175376137.db2.gz CNPLFKGWJMQVDU-UHFFFAOYSA-N 0 0 286.292 -0.478 1 0 CBAFRN Nc1nc2nc(C(=O)NCc3ccccn3)cnc2c(=O)[nH]1 ZINC000072182363 176335149 /nfs/dbraw/zinc/33/51/49/176335149.db2.gz IOVIZPQNGDWMTK-UHFFFAOYSA-N 0 0 297.278 -0.380 1 0 CBAFRN CSc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049048603 526222454 /nfs/dbraw/zinc/22/24/54/526222454.db2.gz BEEXSNOLLGMOAT-UGKPPGOTSA-N 0 0 297.336 -0.235 1 0 CBAFRN Nc1ccn([C@@H]2O[C@@]3(CO)CO[C@H]3C2(F)F)c(=O)n1 ZINC000058599269 527532827 /nfs/dbraw/zinc/53/28/27/527532827.db2.gz DISPTAPDCAHRIJ-BHNWBGBOSA-N 0 0 275.211 -0.881 1 0 CBAFRN OC[C@H]1O[C@H](n2ccc3c2nc[nH]c3=S)[C@H](O)[C@@H]1O ZINC000049116185 527624446 /nfs/dbraw/zinc/62/44/46/527624446.db2.gz OYPIKKDDJHSVOA-NKIIXMILSA-N 0 0 283.309 -0.295 1 0 CBAFRN C[C@H](O)c1ccc(C[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000085507340 560074376 /nfs/dbraw/zinc/07/43/76/560074376.db2.gz PXWNPQIYWRFPGW-ILQXODQXSA-N 0 0 298.335 -0.875 1 0 biogenic,in-vitro CBAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000034382707 571751848 /nfs/dbraw/zinc/75/18/48/571751848.db2.gz WCRFXRIWBFRZBR-PPKCKEKNSA-N 0 0 282.296 -0.788 1 0 endogenous,in-man CBAFRN [NH3+][C@H](CC(=O)c1cc(O)ccc1NC=O)C(=O)[O-] ZINC000000895844 571679349 /nfs/dbraw/zinc/67/93/49/571679349.db2.gz LSTOUSIIVKMJBU-MRVPVSSYSA-N 0 0 252.226 -0.055 1 0 endogenous,in-man CBAFRN CC[C@H](C)[C@H](N)C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000013514839 574413299 /nfs/dbraw/zinc/41/32/99/574413299.db2.gz PFUZINYUQIJPNG-ZKWXMUAHSA-N 0 0 259.306 -0.805 1 0 endogenous,in-man CBAFRN [NH3+]CCCCC(NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000069486544 574415769 /nfs/dbraw/zinc/41/57/69/574415769.db2.gz WXYHJRBZLPHHBS-ZCFIWIBFSA-N 0 0 261.278 -0.681 1 0 endogenous,in-vitro CBAFRN C[C@@H](O)C(NC(=O)[C@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-] ZINC000100386858 574417656 /nfs/dbraw/zinc/41/76/56/574417656.db2.gz MWFRRQKSRNTJCI-IYSWYEEDSA-N 0 0 256.262 -0.938 1 0 endogenous,in-vitro CBAFRN CSCCC(NC(=O)[C@@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000100388311 574418253 /nfs/dbraw/zinc/41/82/53/574418253.db2.gz MPGSNAIVKCKPNO-FSPLSTOPSA-N 0 0 250.320 -0.151 1 0 endogenous,in-vitro CBAFRN CC[C@H](C)[C@H](N)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000100771152 574418528 /nfs/dbraw/zinc/41/85/28/574418528.db2.gz PFUZINYUQIJPNG-OOZYFLPDSA-N 0 0 259.306 -0.805 1 0 endogenous,in-vitro CBAFRN O[C@@H]1[C@H](O)[C@@H]2N=C(Nc3ccccc3)O[C@H]2[C@H]1O ZINC000253851736 581101910 /nfs/dbraw/zinc/10/19/10/581101910.db2.gz KKMTTWOORXFHAR-UNQZSWDGSA-N 0 0 250.254 -0.682 1 0 CBAFRN Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C\Cl)[C@@H](O)[C@H]1O ZINC000034058552 581100334 /nfs/dbraw/zinc/10/03/34/581100334.db2.gz UJALHGPTFHVBBT-QYCBEVINSA-N 0 0 297.702 -0.220 1 0 CBAFRN C[C@H]1C[C@@H](O)[C@]2(O)[C@]13CC(=O)[C@@](C)(O)[C@]2(C)COC(=O)C3 ZINC000003979049 290810540 /nfs/dbraw/zinc/81/05/40/290810540.db2.gz NOHXYGXFTACADH-JHLBFKOCSA-N 0 0 298.335 -0.218 3 0 biogenic,in-vitro CBAFRN COc1ccc(C(=O)O[C@H]2[C@@H](O)[C@@H](O)CO[C@@H]2OC)cc1 ZINC000105129622 186044043 /nfs/dbraw/zinc/04/40/43/186044043.db2.gz SUPLYEZVLKNYNH-MNXVOIDGSA-N 0 0 298.291 -0.055 1 0 CBAFRN Cc1cn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=S ZINC000016928952 351345683 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CC/C=C/CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000005761903 170137914 /nfs/dbraw/zinc/13/79/14/170137914.db2.gz OZIPFYKAIOOVEJ-WQPBHKFLSA-N 0 0 262.302 -0.841 1 0 biogenic,in-vitro CBAFRN CCOC(=O)[C@@]1(C(N)=O)C(=O)c2ccncc2C1=O ZINC000005833426 170145580 /nfs/dbraw/zinc/14/55/80/170145580.db2.gz STQSNGHFXKNZBI-LBPRGKRZSA-N 0 0 262.221 -0.505 1 0 CBAFRN C[C@]1(CO)O[C@@H](n2cnc3cncnc32)C[C@@H]1O ZINC000005844061 170146786 /nfs/dbraw/zinc/14/67/86/170146786.db2.gz QKZPASHLIBOARS-IQJOONFLSA-N 0 0 250.258 -0.143 1 0 CBAFRN C=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O ZINC000005853242 170147079 /nfs/dbraw/zinc/14/70/79/170147079.db2.gz XLHPUMFOCIGRBQ-DJLDLDEBSA-N 0 0 270.310 -0.463 1 0 CBAFRN O=C1NC(=O)[C@](c2ccccc2)(C2=C[C@H](O)[C@H](O)C=C2)N1 ZINC000006116332 170177158 /nfs/dbraw/zinc/17/71/58/170177158.db2.gz FEEKFEKCXIDMIS-XUJVJEKNSA-N 0 0 286.287 -0.061 1 0 world CBAFRN CC[C@]1(CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O ZINC000006424733 170200200 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Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@](F)(CO)C2)c(=O)[nH]1 ZINC000026576300 171493259 /nfs/dbraw/zinc/49/32/59/171493259.db2.gz ITFGXVITVVRUTQ-BVMVBECYSA-N 0 0 283.263 -0.902 1 0 CBAFRN COc1ccnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000028087795 171546926 /nfs/dbraw/zinc/54/69/26/171546926.db2.gz RHPGRKWDFLPLHC-DNRKLUKYSA-N 0 0 281.268 -0.949 1 0 CBAFRN CC=C(C)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000028255673 171554203 /nfs/dbraw/zinc/55/42/03/171554203.db2.gz SUUYUHPIZKONRG-JONPOOTQSA-N 0 0 282.296 -0.400 1 0 CBAFRN C=C(NC(=O)c1cnccn1)C(=O)NC(=C)C(=O)OC ZINC000028520921 171561463 /nfs/dbraw/zinc/56/14/63/171561463.db2.gz UPIXUJGBKYKVBV-UHFFFAOYSA-N 0 0 276.252 -0.477 1 0 CBAFRN Nc1nc(=O)n([C@@H]2S[C@H](CO)[C@H]2CO)cc1Cl ZINC000028570913 171564890 /nfs/dbraw/zinc/56/48/90/171564890.db2.gz ZKUUUAILMKYBMW-UEYSZJFGSA-N 0 0 277.733 -0.306 1 0 CBAFRN Nc1nc2c(ncn2/C=C2/C[C@@]2(CO)CF)c(=O)[nH]1 ZINC000029123963 171586755 /nfs/dbraw/zinc/58/67/55/171586755.db2.gz SPTYJADPUUVWCD-ZYVOWACSSA-N 0 0 265.248 -0.105 1 0 CBAFRN CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC)C[C@@H]1O ZINC000034800767 171868222 /nfs/dbraw/zinc/86/82/22/171868222.db2.gz GZCOXDOPZBCNKO-OOZYFLPDSA-N 0 0 292.299 -0.738 1 0 CBAFRN N[C@@H](C[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000036519832 172638015 /nfs/dbraw/zinc/63/80/15/172638015.db2.gz QXDQIONFEUSGQV-UWVGGRQHSA-N 0 0 251.286 -0.916 1 0 CBAFRN Nc1ncnc2c1c(=O)ccn2[C@@H]1O[C@H](CO)C[C@H]1O ZINC000038956611 174160438 /nfs/dbraw/zinc/16/04/38/174160438.db2.gz LPQPZIFOYYVZEH-BLYIZYRKSA-N 0 0 278.268 -0.986 1 0 CBAFRN N[C@@H](CC(=O)N1CCSC1)C(=O)N1CC[C@H](F)C1 ZINC000040401597 174253458 /nfs/dbraw/zinc/25/34/58/174253458.db2.gz HCWQQSWFRBRXFB-IUCAKERBSA-N 0 0 275.349 -0.193 1 0 CBAFRN CCC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)CO ZINC000040408347 174254294 /nfs/dbraw/zinc/25/42/94/174254294.db2.gz ZCZFSCWXIGLLRN-RMJBVJBCSA-N 0 0 275.301 -0.889 1 0 CBAFRN CC(F)(F)c1nc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH]1 ZINC000040424910 174259120 /nfs/dbraw/zinc/25/91/20/174259120.db2.gz ZDWVFXNHLJHSPG-FSDSQADBSA-N 0 0 252.217 -0.731 1 0 CBAFRN Nc1nc2c(nnn2[C@H]2CCCC[C@H]2CO)c(=O)[nH]1 ZINC000040584856 174345699 /nfs/dbraw/zinc/34/56/99/174345699.db2.gz CSWQNQHUCUBECR-BQBZGAKWSA-N 0 0 264.289 -0.180 1 0 CBAFRN Nc1nc2ncn(/C=C3/[C@@H](F)[C@@H]3CO)c2c(=O)[nH]1 ZINC000040764451 174397144 /nfs/dbraw/zinc/39/71/44/174397144.db2.gz QPHJZEBBTPCAJK-JDKJRZQBSA-N 0 0 251.221 -0.497 1 0 CBAFRN CC1=N[C@H](CSCC[C@@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O ZINC000072111345 176317611 /nfs/dbraw/zinc/31/76/11/176317611.db2.gz OXKPPNKPXHSWGN-LURQLKTLSA-N 0 0 262.331 -0.914 1 0 CBAFRN CC1(C)OC[C@@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3C2(O)O)O1 ZINC000004602280 281416451 /nfs/dbraw/zinc/41/64/51/281416451.db2.gz BGNGIHFLGJGMFF-KZVJFYERSA-N 0 0 276.285 -0.305 2 0 CBAFRN CSCCC(NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000100386474 574417541 /nfs/dbraw/zinc/41/75/41/574417541.db2.gz HPOQFUBUAOYIBO-LURJTMIESA-N 0 0 277.346 -0.266 1 0 endogenous,in-vitro CBAFRN Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)CO[C@H]2[C@H]1F ZINC000058603226 527576866 /nfs/dbraw/zinc/57/68/66/527576866.db2.gz DLFQLGBFPDVWKE-DREVHPFMSA-N 0 0 281.247 -0.595 1 0 CBAFRN COc1ccc([C@@H]2[NH2+][C@@H](CO)[C@H](O)[C@H]2O)cc1O ZINC000034183684 560087580 /nfs/dbraw/zinc/08/75/80/560087580.db2.gz NEAQPVOYHYPSER-BVALORAHSA-N 0 0 255.270 -0.872 1 0 biogenic,in-vitro CBAFRN CCCCC[C@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015272306 571739057 /nfs/dbraw/zinc/73/90/57/571739057.db2.gz NZLSMMMVSHTELV-RQVGPUOWSA-N 0 0 278.345 -0.228 1 0 endogenous,in-man CBAFRN CCCCC[C@@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015272302 571739128 /nfs/dbraw/zinc/73/91/28/571739128.db2.gz NZLSMMMVSHTELV-QRNINRFLSA-N 0 0 278.345 -0.228 1 0 endogenous,in-man CBAFRN NC(=O)CC[C@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000050026941 571765498 /nfs/dbraw/zinc/76/54/98/571765498.db2.gz VHLZDSUANXBJHW-WDEREUQCSA-N 0 0 293.323 -0.609 1 0 endogenous,in-man CBAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000069486119 574415629 /nfs/dbraw/zinc/41/56/29/574415629.db2.gz WCRFXRIWBFRZBR-AVPPRXQKSA-N 0 0 282.296 -0.788 1 0 endogenous,in-vitro CBAFRN C[C@H](O)[C@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000069486122 574415635 /nfs/dbraw/zinc/41/56/35/574415635.db2.gz WCRFXRIWBFRZBR-XROYCOCOSA-N 0 0 282.296 -0.788 1 0 endogenous,in-vitro CBAFRN [NH3+]CCCC[C@@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-] ZINC000100387402 574417968 /nfs/dbraw/zinc/41/79/68/574417968.db2.gz AFRMUGBNXKUXOF-ZCFIWIBFSA-N 0 0 261.278 -0.681 1 0 endogenous,in-vitro CBAFRN CSCC[C@@H]([NH3+])C(=O)NC(C(=O)[O-])[C@@H](C)O ZINC000100387661 574418033 /nfs/dbraw/zinc/41/80/33/574418033.db2.gz IXDFNJPFNCAUMN-PHDIDXHHSA-N 0 0 250.320 -0.151 1 0 endogenous,in-vitro CBAFRN CCC1=NC[C@@H](O)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2N1 ZINC000029246180 581091948 /nfs/dbraw/zinc/09/19/48/581091948.db2.gz DRVSFKQXFDEPSX-TURQNECASA-N 0 0 296.327 -0.209 1 0 CBAFRN Nc1ccnc2c1ncn2[C@H]1C[C@@H](CO)[C@H](O)[C@@H]1O ZINC000036295121 581100123 /nfs/dbraw/zinc/10/01/23/581100123.db2.gz ONFNKNFUXUXOOU-SCFXILDESA-N 0 0 264.285 -0.711 1 0 CBAFRN Nc1ccnc2c1ncn2[C@@H]1C[C@@H](CO)[C@H](O)[C@@H]1O ZINC000036295119 581100159 /nfs/dbraw/zinc/10/01/59/581100159.db2.gz ONFNKNFUXUXOOU-BLMCLJNJSA-N 0 0 264.285 -0.711 1 0 CBAFRN O[C@H]1[C@H](O)[C@@H](O)[C@H]2OC(Nc3ccccc3)=N[C@@H]12 ZINC000169359598 581101914 /nfs/dbraw/zinc/10/19/14/581101914.db2.gz KKMTTWOORXFHAR-HWUMTFDVSA-N 0 0 250.254 -0.682 1 0 CBAFRN