smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])[C@@H](C)c1ccccc1 ZINC000096902544 185390496 /nfs/dbraw/zinc/39/04/96/185390496.db2.gz FPLZUDXEDFSXOE-XHVZSJERSA-N 0 0 308.334 0.250 1 0 DCAFRN NS(=O)(=O)c1nnc(NC(=O)Cc2ccc(F)cc2)s1 ZINC000096928846 185392144 /nfs/dbraw/zinc/39/21/44/185392144.db2.gz IWCORHPCOLHGPW-UHFFFAOYSA-N 0 0 316.339 0.506 1 0 DCAFRN O=C1C=C2C=C[C@@H](O)C[C@@]2([C@]23C=C[C@H](O)C[C@@H]2CC(=O)O3)O1 ZINC000095912435 290890994 /nfs/dbraw/zinc/89/09/94/290890994.db2.gz NOOSYYOKYXJNMX-ZNZZXWJUSA-N 0 0 304.298 0.152 1 0 biogenic,in-vitro DCAFRN O=C(NCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccccn1 ZINC000003905337 181054951 /nfs/dbraw/zinc/05/49/51/181054951.db2.gz WYCYCWCNULVPLB-NIFPGPBJSA-N 0 0 312.329 0.968 1 0 DCAFRN CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000004902354 181170939 /nfs/dbraw/zinc/17/09/39/181170939.db2.gz ZZLDZPJNDYTWFK-LSDHHAIUSA-N 0 0 319.405 0.750 3 0 DCAFRN [NH3+][C@@H](CSc1[nH]c2ccccc2c1C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000006117583 181313674 /nfs/dbraw/zinc/31/36/74/181313674.db2.gz MGVCAXMLCYZGFI-UWVGGRQHSA-N 0 0 323.374 0.626 1 0 DCAFRN CCS(=O)(=O)N1C[C@@H](c2nnc(C)o2)C[C@H]2OCC[C@H]21 ZINC000096065666 193515979 /nfs/dbraw/zinc/51/59/79/193515979.db2.gz OQKJVSKUBNFGMM-HBNTYKKESA-N 0 0 301.368 0.675 1 0 DCAFRN Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)s1 ZINC000013604661 181867517 /nfs/dbraw/zinc/86/75/17/181867517.db2.gz VKQMRHFTBNLVND-HOSYDEDBSA-N 0 0 324.358 0.214 1 0 DCAFRN CN1CCN(S(=O)(=O)c2cc3ccccc3oc2=O)CC1 ZINC000015862230 182022701 /nfs/dbraw/zinc/02/27/01/182022701.db2.gz CEPBQEGFVXWPHC-UHFFFAOYSA-N 0 0 308.359 0.729 1 0 DCAFRN C[NH+]1CCN(CCn2c(=O)c3ccccc3[n-]c2=S)CC1 ZINC000022920492 182341342 /nfs/dbraw/zinc/34/13/42/182341342.db2.gz CAFHEDDRNLPQRT-UHFFFAOYSA-N 0 0 304.419 0.933 1 0 DCAFRN CCCCC(=O)O[C@@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21 ZINC000026941365 182458044 /nfs/dbraw/zinc/45/80/44/182458044.db2.gz YMYBJIACIPDUHX-VECUTGAWSA-N 0 0 304.339 0.318 1 0 DCAFRN CCOC(=O)c1nc2onc(C)c2c(N2CCN(C)CC2)n1 ZINC000021645973 273694375 /nfs/dbraw/zinc/69/43/75/273694375.db2.gz YJUXKVQMNAEWEX-UHFFFAOYSA-N 0 0 305.338 0.855 1 0 DCAFRN CC(=O)[C@H]1[C@H](c2ccncc2)NC(=O)N[C@@]1(O)C(F)(F)F ZINC000006576685 278238326 /nfs/dbraw/zinc/23/83/26/278238326.db2.gz QOZFGMFRFZUXQD-QXEWZRGKSA-N 0 0 303.240 0.892 1 0 DCAFRN CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120457 571731914 /nfs/dbraw/zinc/73/19/14/571731914.db2.gz RMMXLHZEVYNSJO-FZYCUISASA-N 0 0 316.394 0.496 1 0 endogenous,in-man DCAFRN [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000095617803 571796643 /nfs/dbraw/zinc/79/66/43/571796643.db2.gz XMEUQXQNFRSXLF-ZKYQVNSYSA-N 0 0 317.345 0.084 1 0 endogenous,in-man DCAFRN COc1cc(OC)c2c(c1)C(=O)[C@@H]1C[C@@H](O)C[C@@]2(O)[C@@H]1CO ZINC000095576554 185380780 /nfs/dbraw/zinc/38/07/80/185380780.db2.gz KKVJAMUGDMBKBM-ISTPORRPSA-N 0 0 308.330 0.467 1 0 DCAFRN CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCc1ccccc1 ZINC000096917878 185391558 /nfs/dbraw/zinc/39/15/58/185391558.db2.gz ZEIWRHZUPNPKAW-AWEZNQCLSA-N 0 0 308.378 0.189 1 0 DCAFRN C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(Cl)c2c1ncnc2N ZINC000082149107 192361804 /nfs/dbraw/zinc/36/18/04/192361804.db2.gz LYLQAKNHVXRYJM-YUTYNTIBSA-N 0 0 316.720 0.646 1 0 DCAFRN Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)S2)c(NC2CC2)n1 ZINC000003801389 181046268 /nfs/dbraw/zinc/04/62/68/181046268.db2.gz NOZHCNBZSZHKPW-DJLDLDEBSA-N 0 0 322.394 0.340 1 0 DCAFRN C=C=CSC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000003832340 181048033 /nfs/dbraw/zinc/04/80/33/181048033.db2.gz UZFAWASFVMCUEA-QYVSTXNMSA-N 0 0 321.362 0.060 1 0 DCAFRN C[C@@H]1CCN(C(=O)CO)C[C@H]1N(C)c1ncnc2[nH]ccc21 ZINC000073280967 191300565 /nfs/dbraw/zinc/30/05/65/191300565.db2.gz CCOHWQFOFWCBMH-ZYHUDNBSSA-N 0 0 303.366 0.623 1 0 DCAFRN Nn1cnnc1SCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000006243439 181322109 /nfs/dbraw/zinc/32/21/09/181322109.db2.gz LPXGZBLYXINYEL-UHFFFAOYSA-N 0 0 307.335 0.494 3 0 DCAFRN CN1C(=O)c2cc(Br)ccc2[C@@]12CC(=O)NC2=O ZINC000013651399 181873813 /nfs/dbraw/zinc/87/38/13/181873813.db2.gz SDUMOIZBVWNWJT-GFCCVEGCSA-N 0 0 309.119 0.777 1 0 DCAFRN COC[C@H](O)[C@@H](OC)[C@@H](OC)C1=C[C@@H]2C(C)=NN(C)[C@@H]2N=C1 ZINC000040395610 183060858 /nfs/dbraw/zinc/06/08/58/183060858.db2.gz ABKRKGOVNBZEDU-FQKPHLNHSA-N 0 0 311.382 0.298 1 0 DCAFRN CC(=O)NC[C@H]1CN(c2ccc(-n3ccnn3)c(F)c2)C(=O)O1 ZINC000003918631 181058038 /nfs/dbraw/zinc/05/80/38/181058038.db2.gz JJBMTUJJQREOPY-NSHDSACASA-N 0 0 319.296 0.868 1 0 DCAFRN CC(C)=CCOc1ccc(C[C@@H]2NC(=O)[C@H](CO)NC2=O)cc1 ZINC000005158826 181212128 /nfs/dbraw/zinc/21/21/28/181212128.db2.gz KRLKPTMEUFJHKD-GJZGRUSLSA-N 0 0 318.373 0.550 1 0 in-vitro DCAFRN Cc1c(=O)[nH]c(=O)n(COCCO)c1C(=O)c1ccccc1 ZINC000006520574 181348466 /nfs/dbraw/zinc/34/84/66/181348466.db2.gz MNXHOTLNIMLCRX-UHFFFAOYSA-N 0 0 304.302 0.042 1 0 DCAFRN CC(C)(C)C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1[C@@H](O)CO ZINC000026935149 182458725 /nfs/dbraw/zinc/45/87/25/182458725.db2.gz NDMSYNRWNQKWKS-LADJIXMOSA-N 0 0 304.339 0.174 1 0 DCAFRN CN1CC[C@]23c4c5c(O)ccc4C(=O)[C@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000040526164 183092561 /nfs/dbraw/zinc/09/25/61/183092561.db2.gz NKNGMQYKBKVDKI-MWDXBVQZSA-N 0 0 315.325 0.385 1 0 DCAFRN Nc1ccccc1-c1nnc(C(=O)N[C@H]2CCCCNC2=O)o1 ZINC000043122532 183339040 /nfs/dbraw/zinc/33/90/40/183339040.db2.gz ZVMAVSDSQVUXDS-NSHDSACASA-N 0 0 315.333 0.717 1 0 DCAFRN O=C1CCCN1C[C@@H](O)CN1CCN(c2ccccc2F)CC1 ZINC000103219824 415611725 /nfs/dbraw/zinc/61/17/25/415611725.db2.gz RHSWMANYLKYBHS-AWEZNQCLSA-N 0 0 321.396 0.931 1 0 DCAFRN CC(C)=CCC[C@H](C)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120819 571732216 /nfs/dbraw/zinc/73/22/16/571732216.db2.gz BGAILLKFXBSPRD-DERJNBNXSA-N 0 0 318.410 0.576 1 0 endogenous,in-man DCAFRN [NH3+][C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000050027780 571769136 /nfs/dbraw/zinc/76/91/36/571769136.db2.gz OHUXOEXBXPZKPT-CHWSQXEVSA-N 0 0 302.334 0.092 1 0 endogenous,in-man DCAFRN [NH3+][C@@H](Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100386831 571805922 /nfs/dbraw/zinc/80/59/22/571805922.db2.gz MBWUVIWVQOOVHB-LBPRGKRZSA-N 0 0 302.334 0.924 1 0 endogenous,in-vitro DCAFRN C/C=C\[C@@H]1C[C@H](C(=O)[O-])[NH2+][C@H]1[C@@H](NC(C)=O)[C@@H]1CC=CCO1 ZINC000029040258 581097125 /nfs/dbraw/zinc/09/71/25/581097125.db2.gz CEFQDCLGNHXSIJ-PZDQRNDGSA-N 0 0 308.378 0.844 1 0 DCAFRN O=C(C1=NO[C@]2(C1)C(=O)Nc1ccccc12)N1CCOCC1 ZINC000095566925 185380179 /nfs/dbraw/zinc/38/01/79/185380179.db2.gz BDKKBODXBFJMJA-HNNXBMFYSA-N 0 0 301.302 0.469 3 0 DCAFRN CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccc(F)cc1 ZINC000169353660 197745478 /nfs/dbraw/zinc/74/54/78/197745478.db2.gz GODBNPVWGCZFKX-NEPJUHHUSA-N 0 0 321.308 0.668 1 0 DCAFRN Cn1c(OC[C@@H]2CC=CCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000072176337 191070705 /nfs/dbraw/zinc/07/07/05/191070705.db2.gz LSFNRECFUWLSQW-SNVBAGLBSA-N 0 0 304.350 0.706 1 0 DCAFRN Nc1nc2nc(C(=O)NCc3ccc(F)cc3)cnc2c(=O)[nH]1 ZINC000072182617 191072080 /nfs/dbraw/zinc/07/20/80/191072080.db2.gz NKTJDXHVSJWCHN-UHFFFAOYSA-N 0 0 314.280 0.364 1 0 DCAFRN CSC1=S=Nn2c3cc(S(N)(=O)=O)ccc3nc21 ZINC000072187330 191073894 /nfs/dbraw/zinc/07/38/94/191073894.db2.gz RQMLRBLXFGMTFD-UHFFFAOYSA-N 0 0 300.390 0.568 1 0 in-vitro DCAFRN O=C(NCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1nncs1 ZINC000003905343 181055003 /nfs/dbraw/zinc/05/50/03/181055003.db2.gz IVHYUQDKEMZHSK-SPJNRGJMSA-N 0 0 319.346 0.424 1 0 DCAFRN Cc1ccc(Sc2nnc3c(n2)n(C)c(=O)n(C)c3=O)cc1 ZINC000006812354 181393219 /nfs/dbraw/zinc/39/32/19/181393219.db2.gz PGCZEGJDZHWTDM-UHFFFAOYSA-N 0 0 315.358 0.882 1 0 DCAFRN OC[C@H]1O[C@@H](n2ccc3c2ncnc3-c2ccco2)[C@H](O)[C@@H]1O ZINC000043207209 183344124 /nfs/dbraw/zinc/34/41/24/183344124.db2.gz PQNUPIDEQNBSJR-BPGGGUHBSA-N 0 0 317.301 0.303 1 0 in-vivo DCAFRN CC(=O)[C@H]1[C@@H](c2ccncc2)NC(=O)N[C@]1(O)C(F)(F)F ZINC000004057549 278237981 /nfs/dbraw/zinc/23/79/81/278237981.db2.gz QOZFGMFRFZUXQD-IQJOONFLSA-N 0 0 303.240 0.892 1 0 DCAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388394 574418299 /nfs/dbraw/zinc/41/82/99/574418299.db2.gz XIMIJWQTRCZZSH-AMIZOPFISA-N 0 0 305.334 0.820 1 0 endogenous,in-vitro DCAFRN NS(=O)(=O)c1cnccc1N1CCN(c2ccccn2)CC1 ZINC000096932821 185392434 /nfs/dbraw/zinc/39/24/34/185392434.db2.gz VCAZFWVXVKEZAG-UHFFFAOYSA-N 0 0 319.390 0.451 1 0 DCAFRN C=Cc1c(=O)[nH]c(=O)n(OCCO)c1Sc1ccccc1 ZINC000103185101 185437482 /nfs/dbraw/zinc/43/74/82/185437482.db2.gz WOSWLTHADJVQHW-UHFFFAOYSA-N 0 0 306.343 0.752 1 0 DCAFRN O=C([O-])CCNC(=O)CCNC(=O)c1ccc2c(c1)C[NH2+]CC2 ZINC000072104821 191036667 /nfs/dbraw/zinc/03/66/67/191036667.db2.gz DIZOQKOFMWJGAN-UHFFFAOYSA-N 0 0 319.361 0.043 1 0 DCAFRN NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(O)cc(O)c1 ZINC000003590576 181038038 /nfs/dbraw/zinc/03/80/38/181038038.db2.gz YRUPFXOYFDKGAN-UHFFFAOYSA-N 0 0 312.281 0.926 1 0 DCAFRN O=C(NCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)N1CCCCC1 ZINC000003905694 181055841 /nfs/dbraw/zinc/05/58/41/181055841.db2.gz RDMAQNZCDUKLGY-CRWXNKLISA-N 0 0 317.389 0.989 1 0 DCAFRN Cc1nc2nc(C)c(CCC(=O)N3CCOCC3)c(C)n2n1 ZINC000004035626 181065089 /nfs/dbraw/zinc/06/50/89/181065089.db2.gz GGVRKNUGXXHFBL-UHFFFAOYSA-N 0 0 303.366 0.841 3 0 DCAFRN CCOC(=O)[C@@H]1C(=O)C(=O)N[C@]12CCOc1ccc(F)cc12 ZINC000013820654 181902094 /nfs/dbraw/zinc/90/20/94/181902094.db2.gz XVQHCPUZEQPNIW-NHYWBVRUSA-N 0 0 307.277 0.682 1 0 DCAFRN O=C(NCCO[N+](=O)[O-])[C@@H]1NC(=O)S[C@@H]1c1ccco1 ZINC000029310518 182559170 /nfs/dbraw/zinc/55/91/70/182559170.db2.gz QJDJEYPXRYEBEQ-HTQZYQBOSA-N 0 0 301.280 0.470 1 0 DCAFRN O=C(NCCO[N+](=O)[O-])[C@@H]1NC(=O)S[C@H]1c1ccccc1 ZINC000029321293 182559661 /nfs/dbraw/zinc/55/96/61/182559661.db2.gz YDVAMNIFSXOGPN-ZJUUUORDSA-N 0 0 311.319 0.877 1 0 DCAFRN Cn1cccc1C(=O)NN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@@H]21 ZINC000058655701 184126193 /nfs/dbraw/zinc/12/61/93/184126193.db2.gz KMIXNGXFOCHOTL-BISCAEAHSA-N 0 0 311.341 0.723 1 0 DCAFRN [NH3+][C@H](Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000069487665 574416159 /nfs/dbraw/zinc/41/61/59/574416159.db2.gz OMZMXHWXRPTXMS-GFCCVEGCSA-N 0 0 302.334 0.924 1 0 endogenous,in-vitro DCAFRN Cc1ccc(CN2C[C@@H](N3CCN(C)CC3)CS2(=O)=O)cc1 ZINC000095600419 185382334 /nfs/dbraw/zinc/38/23/34/185382334.db2.gz QQRKNXJCIXQNNI-MRXNPFEDSA-N 0 0 323.462 0.756 3 0 DCAFRN CC(C)=C[C@@H]1C[C@@H](C(=O)[O-])[C@@H]2CN(C[C@@H](O)CCO)C(=[NH2+])N21 ZINC000096915263 185391533 /nfs/dbraw/zinc/39/15/33/185391533.db2.gz VXIDNRDRDTVAPE-XQHKEYJVSA-N 0 0 311.382 0.090 1 0 DCAFRN CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccccc1F ZINC000169353678 197745102 /nfs/dbraw/zinc/74/51/02/197745102.db2.gz ZUFKPTODUXVTSQ-NWDGAFQWSA-N 0 0 321.308 0.668 1 0 DCAFRN Cc1cccc(OCc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 ZINC000084738678 192464082 /nfs/dbraw/zinc/46/40/82/192464082.db2.gz KJEMCSSOYMYLRT-UHFFFAOYSA-N 0 0 314.345 0.858 1 0 DCAFRN CC(C)OC(=O)OC[C@H](CO)CCn1cnc2cnc(N)nc21 ZINC000013913724 181909136 /nfs/dbraw/zinc/90/91/36/181909136.db2.gz ZZELHWMUSRDJPJ-JTQLQIEISA-N 0 0 323.353 0.969 1 0 DCAFRN COC(=O)N1CC[C@@]1(Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O ZINC000028475321 182525437 /nfs/dbraw/zinc/52/54/37/182525437.db2.gz NSCBPMOBROYTEG-MEDUHNTESA-N 0 0 319.361 0.430 1 0 DCAFRN Cc1cn([C@H]2C[S@@](=O)c3ccccc3CO2)c(=O)[nH]c1=O ZINC000035875587 182790046 /nfs/dbraw/zinc/79/00/46/182790046.db2.gz ZYDANCXZXVKFTP-GTJPDFRWSA-N 0 0 306.343 0.682 1 0 DCAFRN C[C@H](CCNC(=O)[C@@H]([NH3+])Cc1ccccc1)[P@@](=O)([O-])O ZINC000066074173 184387308 /nfs/dbraw/zinc/38/73/08/184387308.db2.gz BLIYFSSEJIFXAP-PWSUYJOCSA-N 0 0 300.295 0.629 1 0 DCAFRN COCCNc1nc2nc(N)nc(N3CCOCC3)c2s1 ZINC000066258547 134829727 /nfs/dbraw/zinc/82/97/27/134829727.db2.gz DMMOTRGCROXJNV-UHFFFAOYSA-N 0 0 310.383 0.563 1 0 DCAFRN CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120458 571731894 /nfs/dbraw/zinc/73/18/94/571731894.db2.gz RMMXLHZEVYNSJO-HUCDIJQPSA-N 0 0 316.394 0.496 1 0 endogenous,in-man DCAFRN [NH3+][C@H](Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100386825 574417675 /nfs/dbraw/zinc/41/76/75/574417675.db2.gz MBWUVIWVQOOVHB-GFCCVEGCSA-N 0 0 302.334 0.924 1 0 endogenous,in-vitro DCAFRN CCOC(=O)N1CCN(C(=O)[C@@H]2CCC(=O)N2C(C)C)CC1 ZINC000000218362 667512354 /nfs/dbraw/zinc/51/23/54/667512354.db2.gz SKOJIRMOLGBWTP-LBPRGKRZSA-N 0 0 311.382 0.687 3 0 DCAFRN Cn1c2nc3n(c2c(=O)n(C)c1=O)CCCCN3C1CCCC1 ZINC000095579467 185380742 /nfs/dbraw/zinc/38/07/42/185380742.db2.gz ZGZDEIPGKCRDQM-UHFFFAOYSA-N 0 0 317.393 0.977 1 0 DCAFRN C[C@H]1COc2cccc(N3CCC[C@@H]3CO)c2S(=O)(=O)N1 ZINC000095604582 185382829 /nfs/dbraw/zinc/38/28/29/185382829.db2.gz ICNFFXZSOQOAPP-WDEREUQCSA-N 0 0 312.391 0.707 3 0 DCAFRN CCSCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO ZINC000096916953 185391362 /nfs/dbraw/zinc/39/13/62/185391362.db2.gz PFNSVPQVCXAVJC-LBPRGKRZSA-N 0 0 320.455 0.132 1 0 DCAFRN CCCC/C=C/c1nc2c(ncn2[C@@H]2OC[C@@H](O)[C@H]2O)c(N)n1 ZINC000082150029 192361427 /nfs/dbraw/zinc/36/14/27/192361427.db2.gz LQYOUVOXPANINE-GXDOZBQNSA-N 0 0 319.365 0.863 1 0 DCAFRN Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)S1 ZINC000003796631 181046124 /nfs/dbraw/zinc/04/61/24/181046124.db2.gz PHDLAANJDCSOQS-KVQBGUIXSA-N 0 0 301.759 0.419 1 0 DCAFRN Cn1c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2c(=O)[nH]c1=O ZINC000029037257 182549356 /nfs/dbraw/zinc/54/93/56/182549356.db2.gz ZZJVLBUDTBEOFR-UHFFFAOYSA-N 0 0 322.328 0.862 1 0 DCAFRN NC(=O)[C@H]1CN(c2ccc(N3CCCOCC3)c(F)c2)C(=O)O1 ZINC000040860154 183142648 /nfs/dbraw/zinc/14/26/48/183142648.db2.gz HEAVHUIRLVOPBK-CYBMUJFWSA-N 0 0 323.324 0.863 1 0 DCAFRN CCCC(=O)NC[C@H]1O[C@H](OC)[C@H](O)[C@H]2OC(C)(C)O[C@H]21 ZINC000040917900 183148328 /nfs/dbraw/zinc/14/83/28/183148328.db2.gz FUMMSBBRVFFGPO-ZMHPAJMFSA-N 0 0 303.355 0.155 1 0 DCAFRN COc1ccc(-n2nc(C(=O)N3CCOCC3)cc2C)nn1 ZINC000096928098 185392072 /nfs/dbraw/zinc/39/20/72/185392072.db2.gz DSAXWCQTPMEPPW-UHFFFAOYSA-N 0 0 303.322 0.452 1 0 DCAFRN COC(=O)/C=C/c1c2ccccc2n2c1C(=O)NC[C@H](O)C2 ZINC000169352576 197744937 /nfs/dbraw/zinc/74/49/37/197744937.db2.gz BYBITMRRTXRVPG-FGEFZZPRSA-N 0 0 300.314 0.932 1 0 DCAFRN CC[C@@]1(O)CCN(C(=O)CN(C)Cc2ccc(F)cc2)C[C@H]1O ZINC000072474444 191176784 /nfs/dbraw/zinc/17/67/84/191176784.db2.gz MKRWGYGVPQCSLR-NVXWUHKLSA-N 0 0 324.396 0.992 1 0 DCAFRN CN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000003870400 181050486 /nfs/dbraw/zinc/05/04/86/181050486.db2.gz PYXFWOIZPYXNRU-FSPLSTOPSA-N 0 0 310.422 0.222 1 0 in-vivo DCAFRN [NH3+][C@H]1CCN(c2cc3c(cc2F)c(=O)n([O-])c(=O)n3C2CC2)C1 ZINC000004638270 181130825 /nfs/dbraw/zinc/13/08/25/181130825.db2.gz IAYHBBNYQGUXIC-QMMMGPOBSA-N 0 0 320.324 0.412 1 0 DCAFRN Cc1cc2nc(Cl)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C ZINC000005930820 181297220 /nfs/dbraw/zinc/29/72/20/181297220.db2.gz PBPXFLSTTJFFOD-FDYHWXHSSA-N 0 0 312.753 0.918 1 0 DCAFRN CCc1nn(CC(=O)N2CCN(CC)CC2)c(=O)c2cccn21 ZINC000020467228 182221047 /nfs/dbraw/zinc/22/10/47/182221047.db2.gz ALRJFDJUWBNIHC-UHFFFAOYSA-N 0 0 317.393 0.223 3 0 DCAFRN CCCCO[C@@H]1CS(=O)(=O)c2cc(S(N)(=O)=O)ccc21 ZINC000028526587 182527123 /nfs/dbraw/zinc/52/71/23/182527123.db2.gz GUWYKWYVOAMUBX-LLVKDONJSA-N 0 0 319.404 0.979 1 0 DCAFRN COc1cc(OC)n2s/c(=N\C(=O)c3cccnc3)nc2n1 ZINC000028565454 182528028 /nfs/dbraw/zinc/52/80/28/182528028.db2.gz RLVAFWPVXNZEFZ-SSZFMOIBSA-N 0 0 317.330 0.944 1 0 DCAFRN COC[C@H](O)[C@@H](OC)[C@@H](OC)C1=C[C@H]2C(C)=NN(C)[C@@H]2N=C1 ZINC000058537890 184122031 /nfs/dbraw/zinc/12/20/31/184122031.db2.gz ABKRKGOVNBZEDU-LXFSFDBISA-N 0 0 311.382 0.298 1 0 DCAFRN CC(C)=CCC[C@H](C)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120817 571732223 /nfs/dbraw/zinc/73/22/23/571732223.db2.gz BGAILLKFXBSPRD-UGYDUONOSA-N 0 0 318.410 0.576 1 0 endogenous,in-man DCAFRN CC(=O)N[C@@H](CC(C)C)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1c1c[nH]cn1 ZINC000008566803 581098684 /nfs/dbraw/zinc/09/86/84/581098684.db2.gz QCTJQJCCKGQBRZ-CIQGVGRVSA-N 0 0 308.382 0.859 1 0 DCAFRN CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)NCc1ccccc1 ZINC000096916958 185391470 /nfs/dbraw/zinc/39/14/70/185391470.db2.gz HXQBGJJWXUPSKD-HNNXBMFYSA-N 0 0 322.405 0.579 1 0 DCAFRN Cc1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)nc(N)n1 ZINC000072109861 191037351 /nfs/dbraw/zinc/03/73/51/191037351.db2.gz TVOSCVSFFYTFBC-KBPBESRZSA-N 0 0 302.334 0.282 1 0 DCAFRN O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)[C@H](O)c1ccccc1 ZINC000013153123 181834010 /nfs/dbraw/zinc/83/40/10/181834010.db2.gz VXRTUXGMCSLHLX-ZUWCUPBKSA-N 0 0 312.325 0.558 1 0 DCAFRN COC(=O)/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(C)=O ZINC000026012628 182428570 /nfs/dbraw/zinc/42/85/70/182428570.db2.gz RGCYVAABJAFFLP-MRZGDXHCSA-N 0 0 304.346 0.579 1 0 DCAFRN Cc1ccccc1Sc1c(C)c(=O)[nH]c(=O)n1OCCO ZINC000098085524 193783287 /nfs/dbraw/zinc/78/32/87/193783287.db2.gz VMKRGTBATWACKC-UHFFFAOYSA-N 0 0 308.359 0.726 1 0 DCAFRN C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@@H](O)[C@@H](O)C(=O)O1 ZINC000100881548 193805273 /nfs/dbraw/zinc/80/52/73/193805273.db2.gz ZACUXJNBMSDSMR-QJWIGQFRSA-N 0 0 314.378 0.128 1 0 DCAFRN O=C(NCCO)c1c(=O)oc(-c2ccc(F)cc2)cc1NO ZINC000103238549 185440134 /nfs/dbraw/zinc/44/01/34/185440134.db2.gz FQDRROJGNZDYCM-UHFFFAOYSA-N 0 0 308.265 0.969 1 0 DCAFRN O=c1[nH]c(=O)n(COCCO)c(Sc2ccccc2)c1F ZINC000006581721 181356723 /nfs/dbraw/zinc/35/67/23/181356723.db2.gz IXNRQBMIKWCSLN-UHFFFAOYSA-N 0 0 312.322 0.793 1 0 DCAFRN COc1ccc(-n2nc3c(=O)[nH]c4c(N)cccc4n3c2=O)cc1 ZINC000013580753 181865183 /nfs/dbraw/zinc/86/51/83/181865183.db2.gz JNPIRTYGCDDOMI-UHFFFAOYSA-N 0 0 323.312 0.918 1 0 DCAFRN COc1cc(Cc2cnc(N)nc2N)cc2c1NC[C@H](CO)C2 ZINC000029558172 182570471 /nfs/dbraw/zinc/57/04/71/182570471.db2.gz PXEPXKJNUDMGFE-SNVBAGLBSA-N 0 0 315.377 0.817 1 0 DCAFRN Cn1c2ccsc2c2c1C(=O)NCCC2=C1NC(N)=NC1=O ZINC000040933801 183149426 /nfs/dbraw/zinc/14/94/26/183149426.db2.gz MECNZRXYWMQHKV-TWGQIWQCSA-N 0 0 315.358 0.529 1 0 DCAFRN O=C(Nc1ccccc1)O[C@H]1CO[C@@H]2[C@H](O[N+](=O)[O-])CO[C@H]12 ZINC000040953554 183150606 /nfs/dbraw/zinc/15/06/06/183150606.db2.gz JXYMUQJVIDVACG-IRCOFANPSA-N 0 0 310.262 0.978 1 0 DCAFRN Cc1cc(C(=O)NN2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C[C@@H]32)[nH]n1 ZINC000058678438 184126322 /nfs/dbraw/zinc/12/63/22/184126322.db2.gz HLZWMZMNUGNHBB-BIIZVAEESA-N 0 0 312.329 0.416 1 0 DCAFRN COc1ccc(CN2C[C@@H]2Cn2cc(C)c(=O)[nH]c2=O)cc1 ZINC000066075634 184387077 /nfs/dbraw/zinc/38/70/77/184387077.db2.gz QNRYIOOHCVQAIU-YJJYDOSJSA-N 0 0 301.346 0.738 1 0 DCAFRN CC(=O)[C@H]1[C@H](c2ccncc2)NC(=O)N[C@]1(O)C(F)(F)F ZINC000004057547 278238219 /nfs/dbraw/zinc/23/82/19/278238219.db2.gz QOZFGMFRFZUXQD-ATZCPNFKSA-N 0 0 303.240 0.892 1 0 DCAFRN COC(=O)c1ccc(C[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1 ZINC000095559459 185379904 /nfs/dbraw/zinc/37/99/04/185379904.db2.gz XSIICEOWVNFMCA-SNVBAGLBSA-N 0 0 300.223 0.801 1 0 DCAFRN CCCCCCc1nc2c(ncnc2N)n1[C@@H]1OC[C@@H](O)[C@H]1O ZINC000082156462 192362903 /nfs/dbraw/zinc/36/29/03/192362903.db2.gz ZSFCZKGCWGBYKC-DDHOLCJHSA-N 0 0 321.381 0.782 1 0 DCAFRN O=C(c1ccco1)N1C[C@H]2OCCN(c3ncccn3)[C@@H]2C1 ZINC000299841667 257103864 /nfs/dbraw/zinc/10/38/64/257103864.db2.gz ATELKAFWDWNSPW-DGCLKSJQSA-N 0 0 300.318 0.799 1 0 DCAFRN O=C1CCCN1C[C@H](O)CN1CCN(c2ccccc2F)CC1 ZINC000103219826 415612001 /nfs/dbraw/zinc/61/20/01/415612001.db2.gz RHSWMANYLKYBHS-CQSZACIVSA-N 0 0 321.396 0.931 1 0 DCAFRN CNS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1 ZINC000095559141 185380043 /nfs/dbraw/zinc/38/00/43/185380043.db2.gz MDBIXUKQOSSWPT-UHFFFAOYSA-N 0 0 304.335 0.282 1 0 DCAFRN CN(C)c1ccc(-c2nc(N)nc(N3CCN(C)CC3)n2)cc1 ZINC000169349143 197745482 /nfs/dbraw/zinc/74/54/82/197745482.db2.gz DCQRUGBVMMTFOE-UHFFFAOYSA-N 0 0 313.409 0.939 1 0 DCAFRN NC(=O)c1cccc(N2CCN(C(=O)N3CCOCC3)CC2)c1 ZINC000103230852 185439849 /nfs/dbraw/zinc/43/98/49/185439849.db2.gz TZFPGJUIOYCKKS-UHFFFAOYSA-N 0 0 318.377 0.360 1 0 DCAFRN CC(C)Nc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)S1 ZINC000003801406 181046121 /nfs/dbraw/zinc/04/61/21/181046121.db2.gz ZGFIJNDJAMIYRB-DJLDLDEBSA-N 0 0 324.410 0.586 1 0 DCAFRN Nc1nc2c(ncn2[C@H]2CC[C@@H](CO)O2)c(Br)n1 ZINC000003798933 181046302 /nfs/dbraw/zinc/04/63/02/181046302.db2.gz WXINSBSCFDVBBO-NTSWFWBYSA-N 0 0 314.143 0.841 1 0 DCAFRN CSc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)S1 ZINC000003801397 181046455 /nfs/dbraw/zinc/04/64/55/181046455.db2.gz PVXQEQVQKCRAHL-RRKCRQDMSA-N 0 0 313.408 0.488 1 0 DCAFRN C[C@]12C(=O)O[C@@H]3C=C4COC(=O)C=C4[C@@](C)([C@@H]4O[C@@H]4[C@@H]1O)[C@@H]32 ZINC000006032363 181306911 /nfs/dbraw/zinc/30/69/11/181306911.db2.gz UBQJSYFOVWBSFP-XUBUYMCTSA-N 0 0 304.298 0.106 1 0 DCAFRN COc1cccc(Sc2c(C)c(=O)[nH]c(=O)n2OCCO)c1 ZINC000098085778 193783776 /nfs/dbraw/zinc/78/37/76/193783776.db2.gz IPFWKMLMEOVKRJ-UHFFFAOYSA-N 0 0 324.358 0.426 1 0 DCAFRN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)S2)cc1C=C(F)F ZINC000027877319 182494725 /nfs/dbraw/zinc/49/47/25/182494725.db2.gz JHANSEIWJFWGNA-ACLDMZEESA-N 0 0 306.290 0.131 1 0 DCAFRN COC1=C(OC)/C(=C\Cn2cnc3c2ncnc3N)OC1=O ZINC000101075547 193807764 /nfs/dbraw/zinc/80/77/64/193807764.db2.gz ANFMZVNWHAVWQN-XVNBXDOJSA-N 0 0 303.278 0.354 1 0 DCAFRN C[C@H](CCNC(=O)[C@H]([NH3+])Cc1ccccc1)[P@@](=O)([O-])O ZINC000066074171 184386912 /nfs/dbraw/zinc/38/69/12/184386912.db2.gz BLIYFSSEJIFXAP-ZYHUDNBSSA-N 0 0 300.295 0.629 1 0 DCAFRN C[C@H](NC(=O)[C@H]([NH3+])CCC(=O)OCCc1ccccc1)C(=O)[O-] ZINC000072180830 191072681 /nfs/dbraw/zinc/07/26/81/191072681.db2.gz ASJNQYHGZJASKS-WCQYABFASA-N 0 0 322.361 0.469 1 0 DCAFRN CC(=O)N[C@H]1[C@H](OCc2ccccc2)C=C(C(=O)[O-])C[C@@H]1[NH3+] ZINC000003833964 181047976 /nfs/dbraw/zinc/04/79/76/181047976.db2.gz FBEKRJIKDMARPJ-RRFJBIMHSA-N 0 0 304.346 0.819 1 0 DCAFRN COC(=O)C1=C(C)N[C@@]2(C)O[C@@](C)(O)[C@@H](C(C)=O)[C@@]12C(C)=O ZINC000195456269 201392489 /nfs/dbraw/zinc/39/24/89/201392489.db2.gz GUXWHVKCXPPRLQ-REBRKWNGSA-N 0 0 311.334 0.272 1 0 DCAFRN CCCn1cnc(NC(=O)NC[C@H]2CCS(=O)(=O)C2)n1 ZINC000019299953 182114506 /nfs/dbraw/zinc/11/45/06/182114506.db2.gz UYJFGUUYBFHWLY-SECBINFHSA-N 0 0 301.372 0.244 1 0 DCAFRN C[C@]1(C(=O)NC2CCCC2)CCC(=O)N1CCN1CCOCC1 ZINC000020152361 182193212 /nfs/dbraw/zinc/19/32/12/182193212.db2.gz ROFJVTFJKZGSIO-QGZVFWFLSA-N 0 0 323.437 0.759 1 0 DCAFRN Cc1nn2cnnc2c(C)c1CCC(=O)NC[C@H]1CCCO1 ZINC000021540648 182279725 /nfs/dbraw/zinc/27/97/25/182279725.db2.gz CNZYBMRGJPZTRL-GFCCVEGCSA-N 0 0 303.366 0.969 1 0 DCAFRN COc1cc2c(cc1OC)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O ZINC000026297005 182437064 /nfs/dbraw/zinc/43/70/64/182437064.db2.gz HNFSAKBNYBLIHB-VIFPVBQESA-N 0 0 318.285 0.105 1 0 DCAFRN Nc1c(C(=O)Nc2ccccc2O)[n+]([O-])c2ccccc2[n+]1[O-] ZINC000001616539 395680896 /nfs/dbraw/zinc/68/08/96/395680896.db2.gz AOZCEPCCUXLMSO-UHFFFAOYSA-N 0 0 312.285 0.647 1 0 DCAFRN COCCCNC(=O)c1noc2ncnc(N3CCOCC3)c12 ZINC000020993585 536588738 /nfs/dbraw/zinc/58/87/38/536588738.db2.gz JSVJDLZCIIAWDG-UHFFFAOYSA-N 0 0 321.337 0.221 1 0 DCAFRN C[C@H](O)C(NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388581 574418339 /nfs/dbraw/zinc/41/83/39/574418339.db2.gz RKBHGGFPKKMJSV-KWQFWETISA-N 0 0 305.334 0.820 1 0 endogenous,in-vitro DCAFRN CCOC(=O)/C(C)=C1/C(=O)O[C@@]2(C)[C@H]3C[C@H]3[C@](C)(CO)[C@H]2[C@H]1O ZINC000095918799 290890001 /nfs/dbraw/zinc/89/00/01/290890001.db2.gz DJDKZANFSFUDRP-YMRQAMNASA-N 0 0 324.373 0.807 1 0 biogenic,in-vitro DCAFRN O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@@H](O)[C@H](O)[C@H]2O ZINC000014724668 290891551 /nfs/dbraw/zinc/89/15/51/290891551.db2.gz CWMIROLCTHMEEO-XUWVNRHRSA-N 0 0 318.325 0.227 1 0 biogenic,in-vitro DCAFRN CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1NC(C)=O ZINC000014418983 181950913 /nfs/dbraw/zinc/95/09/13/181950913.db2.gz XCDVOAZVARITEI-FOLNQXHWSA-N 0 0 323.345 0.338 1 0 DCAFRN CCCn1cnc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)n1 ZINC000019299951 182114304 /nfs/dbraw/zinc/11/43/04/182114304.db2.gz UYJFGUUYBFHWLY-VIFPVBQESA-N 0 0 301.372 0.244 1 0 DCAFRN CCN1CCN(C(=O)Cn2ncc3ccsc3c2=O)CC1 ZINC000020355378 182211131 /nfs/dbraw/zinc/21/11/31/182211131.db2.gz JTQQHTPMBFPCGX-UHFFFAOYSA-N 0 0 306.391 0.622 3 0 DCAFRN CCCCCCC(=O)COC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO ZINC000026251221 182434718 /nfs/dbraw/zinc/43/47/18/182434718.db2.gz RCRCVTMRFZAQPQ-CMPLNLGQSA-N 0 0 302.323 0.591 1 0 DCAFRN O=C(Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1)c1ccccc1 ZINC000028644112 182532756 /nfs/dbraw/zinc/53/27/56/182532756.db2.gz KGVNFKGEYSUKCS-STQMWFEESA-N 0 0 317.301 0.359 1 0 DCAFRN CCOC(=O)Cn1c(=O)n(C)s/c1=N\Cc1ccccc1 ZINC000029124273 182553025 /nfs/dbraw/zinc/55/30/25/182553025.db2.gz LIGOFAQZGNJLMX-SQFISAMPSA-N 0 0 307.375 0.912 1 0 DCAFRN CCS(=O)(=O)Cc1nc2ccccc2[n+]([O-])c1C(=O)NC ZINC000040465757 183072739 /nfs/dbraw/zinc/07/27/39/183072739.db2.gz UXCLBQFPEOCAOB-UHFFFAOYSA-N 0 0 309.347 0.163 1 0 DCAFRN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CC[NH3+])C(=O)[O-] ZINC000058575954 184122711 /nfs/dbraw/zinc/12/27/11/184122711.db2.gz LNQDVDAWSHFQEN-RYUDHWBXSA-N 0 0 315.414 0.482 1 0 DCAFRN CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)[O-] ZINC000058591878 184124312 /nfs/dbraw/zinc/12/43/12/184124312.db2.gz CMCDJEICEYZDSZ-RYUDHWBXSA-N 0 0 315.414 0.482 1 0 DCAFRN CCOC(=O)C1=CNS(=O)(=O)N[C@H]1CCc1ccccc1 ZINC000061958911 184198998 /nfs/dbraw/zinc/19/89/98/184198998.db2.gz LMCURLAXLJSFPH-ZDUSSCGKSA-N 0 0 310.375 0.872 3 0 DCAFRN Cc1cc2[nH]c(=S)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C ZINC000064564508 184300210 /nfs/dbraw/zinc/30/02/10/184300210.db2.gz FGFPISQFVBBAPC-FDYHWXHSSA-N 0 0 310.375 0.927 1 0 DCAFRN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1-c1ccccc1 ZINC000066260186 184399260 /nfs/dbraw/zinc/39/92/60/184399260.db2.gz JDXCNXKRHMVALP-YNEHKIRRSA-N 0 0 320.370 0.561 1 0 DCAFRN COC(=O)c1ccc(C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1 ZINC000095559458 185379867 /nfs/dbraw/zinc/37/98/67/185379867.db2.gz XSIICEOWVNFMCA-JTQLQIEISA-N 0 0 300.223 0.801 1 0 DCAFRN Cc1ccc(CN2C[C@H](N3CCN(C)CC3)CS2(=O)=O)cc1 ZINC000095600418 185382508 /nfs/dbraw/zinc/38/25/08/185382508.db2.gz QQRKNXJCIXQNNI-INIZCTEOSA-N 0 0 323.462 0.756 3 0 DCAFRN CCOC(=O)C1(C(F)(F)F)N=C(N(C)C)OC(N(C)C)=N1 ZINC000003653142 181044175 /nfs/dbraw/zinc/04/41/75/181044175.db2.gz RYFMPOZXVSNBQD-UHFFFAOYSA-N 0 0 310.276 0.674 3 0 DCAFRN CCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12 ZINC000073198300 191291893 /nfs/dbraw/zinc/29/18/93/191291893.db2.gz KXLDWUJWFIZREZ-UMGHXEBTSA-N 0 0 310.329 0.555 1 0 DCAFRN Cc1c(=O)n(C)c(=O)n(COCCO)c1Sc1ccccc1 ZINC000006520233 181348871 /nfs/dbraw/zinc/34/88/71/181348871.db2.gz FGIVEHAQQFWDEV-UHFFFAOYSA-N 0 0 322.386 0.973 1 0 DCAFRN Cc1cc2nc(C(=O)NCCc3cc(=O)[nH]cn3)cc(C)n2n1 ZINC000023580681 182363716 /nfs/dbraw/zinc/36/37/16/182363716.db2.gz HHOSGQRZMKCJTF-UHFFFAOYSA-N 0 0 312.333 0.402 1 0 DCAFRN CN1C(=O)[C@]2([C@@H](O)c3ccccc3)CCCO[C@H]1C(=O)N2C ZINC000027862246 182493164 /nfs/dbraw/zinc/49/31/64/182493164.db2.gz BFHPZKRLUUEEHF-DUVNUKRYSA-N 0 0 304.346 0.526 1 0 DCAFRN CNC(=O)[C@H]1CN(c2ccc(N3CCCOCC3)cc2)C(=O)O1 ZINC000040380486 183058250 /nfs/dbraw/zinc/05/82/50/183058250.db2.gz QXWFAJAHYKLJHF-CQSZACIVSA-N 0 0 319.361 0.985 1 0 DCAFRN O=C([O-])CCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@@H](CN1C(=O)CO)[C@@H]23 ZINC000072113413 184930721 /nfs/dbraw/zinc/93/07/21/184930721.db2.gz PACRAVPPNVRFPZ-CFAJVAMVSA-N 0 0 324.421 0.935 1 0 DCAFRN COC(=O)C[C@H]1C=C[C@H](NC(=O)Cc2ccccc2)[C@@H](CO)O1 ZINC000095602692 185382331 /nfs/dbraw/zinc/38/23/31/185382331.db2.gz MYBCQLZGKSOMNL-QLFBSQMISA-N 0 0 319.357 0.593 3 0 DCAFRN CN1CCN([C@H]2CN(C3CCCCC3)S(=O)(=O)C2)CC1 ZINC000095604544 185382606 /nfs/dbraw/zinc/38/26/06/185382606.db2.gz JZXVTGKTFLZAHR-AWEZNQCLSA-N 0 0 301.456 0.581 3 0 DCAFRN CSc1nc2c(cc(C)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(N)n1 ZINC000096902805 185390433 /nfs/dbraw/zinc/39/04/33/185390433.db2.gz ASNRWCDLBBIICX-IVZWLZJFSA-N 0 0 310.379 0.685 1 0 DCAFRN CCCC/C=C/c1nc2c(ncnc2N)n1[C@@H]1OC[C@@H](O)[C@H]1O ZINC000082156464 192362932 /nfs/dbraw/zinc/36/29/32/192362932.db2.gz DKFAGAHTHDTQJS-GXDOZBQNSA-N 0 0 319.365 0.863 1 0 DCAFRN Nc1ncnc2c1nc(Br)n2[C@@H]1CC[C@@H](O)[C@H]1O ZINC000169349399 197744991 /nfs/dbraw/zinc/74/49/91/197744991.db2.gz MGOVQXRLKVDSIY-XAHCXIQSSA-N 0 0 314.143 0.228 1 0 DCAFRN Nc1nc(=O)n([C@H]2CS[C@@H](CO)O2)cc1Br ZINC000005783860 181283582 /nfs/dbraw/zinc/28/35/82/181283582.db2.gz QDHJQKGCCKOBKX-RITPCOANSA-N 0 0 308.157 0.168 1 0 DCAFRN CC(=O)NC(=O)c1nnn(-c2ccc(C)cc2)c1NC(C)=O ZINC000020132449 182190880 /nfs/dbraw/zinc/19/08/80/182190880.db2.gz SLVBDIFXGPDSRQ-UHFFFAOYSA-N 0 0 301.306 0.810 1 0 DCAFRN CCOC(=O)C(Nc1ncnc2onc(C)c21)C(=O)OCC ZINC000020941908 182255942 /nfs/dbraw/zinc/25/59/42/182255942.db2.gz DIZUCPHXFPCWDP-UHFFFAOYSA-N 0 0 308.294 0.833 1 0 DCAFRN CC1(C)O[C@H]2[C@@H](O1)[C@H](Oc1ccc(C=O)cc1)O[C@H](CO)[C@H]2O ZINC000040391154 183060210 /nfs/dbraw/zinc/06/02/10/183060210.db2.gz SZCITRIINKLOPJ-KJWHEZOQSA-N 0 0 324.329 0.476 1 0 DCAFRN O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NCCO ZINC000043059560 183332806 /nfs/dbraw/zinc/33/28/06/183332806.db2.gz GUPYVMXFUNKTMY-UHFFFAOYSA-N 0 0 315.329 0.209 1 0 DCAFRN CCCCN1CC([N+](=O)[O-])=C2N(C[C@@H]3COCO3)CCN2C1 ZINC000103207109 193925280 /nfs/dbraw/zinc/92/52/80/193925280.db2.gz DZHVCOJHPYMZBF-GFCCVEGCSA-N 0 0 312.370 0.496 1 0 DCAFRN CC(C)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)[P@@](=O)([O-])O ZINC000066074643 184387295 /nfs/dbraw/zinc/38/72/95/184387295.db2.gz QDAZTQKITKVCOA-AAEUAGOBSA-N 0 0 300.295 0.832 1 0 DCAFRN CN1N=C(c2ccc3c(c2)N(S(C)(=O)=O)CCO3)CCC1=O ZINC000027303925 134668077 /nfs/dbraw/zinc/66/80/77/134668077.db2.gz GHMLLUWOFXGEJK-UHFFFAOYSA-N 0 0 323.374 0.801 1 0 DCAFRN O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)[C@@H](O)c1ccccc1 ZINC000013153124 395688367 /nfs/dbraw/zinc/68/83/67/395688367.db2.gz VXRTUXGMCSLHLX-NDKCEZKHSA-N 0 0 312.325 0.558 1 0 DCAFRN C[C@H]1O[C@@H](n2cnc3c2ncnc3NC2CCCC2)[C@H](O)[C@H]1O ZINC000029545793 190655888 /nfs/dbraw/zinc/65/58/88/190655888.db2.gz RGIGEXFJZVCYJT-ZBTLEPIDSA-N 0 0 319.365 0.820 1 0 DCAFRN CCNc1nc(Cl)nc2c1ncn2[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O ZINC000084603238 192445388 /nfs/dbraw/zinc/44/53/88/192445388.db2.gz AQEVNHBIMHWEKH-LUTUWXHWSA-N 0 0 309.757 0.824 1 0 DCAFRN O=C1c2cc3c(cc2O[C@H]2CCCN12)C(=O)N(CCO)CO3 ZINC000072170832 191069022 /nfs/dbraw/zinc/06/90/22/191069022.db2.gz HTVNVVMJIBTLFH-ZDUSSCGKSA-N 0 0 304.302 0.426 1 0 DCAFRN OC[C@H]1O[C@@H](n2c(Cl)nc3cc(F)c(F)cc32)[C@H](O)[C@@H]1O ZINC000005932808 181297862 /nfs/dbraw/zinc/29/78/62/181297862.db2.gz ITDJEYVPFRMYES-GWOFURMSSA-N 0 0 320.679 0.579 1 0 DCAFRN Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)S2)c(Cl)n1 ZINC000006585351 181357538 /nfs/dbraw/zinc/35/75/38/181357538.db2.gz BHLMBNOPANEAOK-KVQBGUIXSA-N 0 0 301.759 0.419 1 0 DCAFRN O=c1[nH]c2c3ccccc3[nH]c2c(=O)n1CCN1CCOCC1 ZINC000013822206 181902112 /nfs/dbraw/zinc/90/21/12/181902112.db2.gz YVZPEZDMGAENLM-UHFFFAOYSA-N 0 0 314.345 0.916 1 0 DCAFRN CN1CCN(C(=O)CN2N=C(c3ccccc3)CCC2=O)CC1 ZINC000020688128 182243172 /nfs/dbraw/zinc/24/31/72/182243172.db2.gz AWMWCEOCTCDCMK-UHFFFAOYSA-N 0 0 314.389 0.787 1 0 DCAFRN COc1cc(C2=NC[C@@H](C(=O)N(C)OC)N2)cc(OC)c1OC ZINC000040411088 183062915 /nfs/dbraw/zinc/06/29/15/183062915.db2.gz UOCWPXDNANJRPF-JTQLQIEISA-N 0 0 323.349 0.451 1 0 DCAFRN C[C@H]1CC(=O)NN=C1c1ccc2c(c1)N(S(C)(=O)=O)CCO2 ZINC000027212908 134667957 /nfs/dbraw/zinc/66/79/57/134667957.db2.gz KDQIVZJZGLOZQC-VIFPVBQESA-N 0 0 323.374 0.705 1 0 DCAFRN O=c1cc(CCc2ccccc2)oc2c1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O ZINC000033831952 290891552 /nfs/dbraw/zinc/89/15/52/290891552.db2.gz CWMIROLCTHMEEO-LVQVYYBASA-N 0 0 318.325 0.227 1 0 biogenic,in-vitro DCAFRN COc1ccc(-c2nnnn2[C@H]2CC(=O)[C@H]3OC[C@@H]2O3)cc1 ZINC000004127358 181076474 /nfs/dbraw/zinc/07/64/74/181076474.db2.gz ULEGEYRULHFLMG-JKOKRWQUSA-N 0 0 302.290 0.604 1 0 DCAFRN O=C(c1ccnnc1)N1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1 ZINC000096083011 193530575 /nfs/dbraw/zinc/53/05/75/193530575.db2.gz INLRDIFKZVMZBB-OLZOCXBDSA-N 0 0 322.390 0.258 1 0 DCAFRN CCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C ZINC000013536979 181859796 /nfs/dbraw/zinc/85/97/96/181859796.db2.gz OHXQLXLXQHFNAE-VXGBXAGGSA-N 0 0 315.414 0.869 1 0 DCAFRN COC(=O)NC(=O)C[C@H]1c2cc(F)ccc2C(=O)N(C)C1=O ZINC000013601339 181867878 /nfs/dbraw/zinc/86/78/78/181867878.db2.gz CJAXWVNKRXKTPB-JTQLQIEISA-N 0 0 308.265 0.794 1 0 DCAFRN COC(=O)CN1CN(C)C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000040567829 183103665 /nfs/dbraw/zinc/10/36/65/183103665.db2.gz UEOKOROREWHXEA-LBPRGKRZSA-N 0 0 305.334 0.212 1 0 DCAFRN Nc1cc2cccc3c2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C3=O ZINC000049037404 183704350 /nfs/dbraw/zinc/70/43/50/183704350.db2.gz AIQPKXWIKLCGGM-LBPRGKRZSA-N 0 0 323.308 0.823 1 0 DCAFRN O=C(C1=NO[C@@]2(C1)C(=O)Nc1ccccc12)N1CCOCC1 ZINC000095566926 185380280 /nfs/dbraw/zinc/38/02/80/185380280.db2.gz BDKKBODXBFJMJA-OAHLLOKOSA-N 0 0 301.302 0.469 3 0 DCAFRN O=C1c2cc3c(cc2O[C@@H]2CCCN12)C(=O)N(CCO)CO3 ZINC000072170831 191069303 /nfs/dbraw/zinc/06/93/03/191069303.db2.gz HTVNVVMJIBTLFH-CYBMUJFWSA-N 0 0 304.302 0.426 1 0 DCAFRN CCc1nc2c(c(NC3CCC3)n1)CCN(C(=O)CO)CC2 ZINC000072470454 191176340 /nfs/dbraw/zinc/17/63/40/191176340.db2.gz TVEVQSTTYUTJFP-UHFFFAOYSA-N 0 0 304.394 0.923 1 0 DCAFRN Cc1ccc(C)c(N(C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1 ZINC000000423295 180784520 /nfs/dbraw/zinc/78/45/20/180784520.db2.gz LLFNRSDWYYHOTP-UHFFFAOYSA-N 0 0 323.374 0.814 1 0 DCAFRN COc1cc(OC)c(S(=O)(=O)N(C)C)cc1NC(C)=O ZINC000073258968 191297093 /nfs/dbraw/zinc/29/70/93/191297093.db2.gz RUKCRMPDKINKRM-UHFFFAOYSA-N 0 0 302.352 0.913 1 0 DCAFRN C[C@@](O)(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(F)(F)F ZINC000005493333 181249091 /nfs/dbraw/zinc/24/90/91/181249091.db2.gz CDYVYCQKJLJTOC-SECBINFHSA-N 0 0 312.269 0.586 1 0 DCAFRN CN(c1cn([C@@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O)C1CCCCC1 ZINC000006375556 181335233 /nfs/dbraw/zinc/33/52/33/181335233.db2.gz DMTNMFQFGOJLAG-JSGCOSHPSA-N 0 0 323.393 0.975 1 0 DCAFRN CN(C)S(=O)(=O)N1CCC(n2cnc3cccnc32)CC1 ZINC000008599116 181567604 /nfs/dbraw/zinc/56/76/04/181567604.db2.gz NPRUPECKUPRGAJ-UHFFFAOYSA-N 0 0 309.395 0.875 1 0 DCAFRN CC(C)NC1=NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2N1 ZINC000013643977 181872297 /nfs/dbraw/zinc/87/22/97/181872297.db2.gz GTYZXTQMVHGJPL-UHFFFAOYSA-N 0 0 317.392 0.558 1 0 DCAFRN CCOc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1 ZINC000013743501 181888010 /nfs/dbraw/zinc/88/80/10/181888010.db2.gz XYDCUDXJNVWIFC-UHFFFAOYSA-N 0 0 320.345 0.493 1 0 DCAFRN CC(=O)N[C@H]1[C@H](OCCC(F)(F)F)C=C(C(=O)[O-])C[C@@H]1[NH3+] ZINC000014944896 181976815 /nfs/dbraw/zinc/97/68/15/181976815.db2.gz VOPLDVVYCKXZGJ-IVZWLZJFSA-N 0 0 310.272 0.571 1 0 DCAFRN CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)COCCOCC(N)=O)C2 ZINC000017221083 182080464 /nfs/dbraw/zinc/08/04/64/182080464.db2.gz IRNKFZWRARRMNB-WQGACYEGSA-N 0 0 312.410 0.836 1 0 DCAFRN CCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO ZINC000096917061 185391458 /nfs/dbraw/zinc/39/14/58/185391458.db2.gz LJYWPQIMJPYJED-ZDUSSCGKSA-N 0 0 302.415 0.569 1 0 DCAFRN CC(=O)Oc1ccccc1C(=O)NCCCC[C@H]([NH3+])C(=O)[O-] ZINC000096929816 185392145 /nfs/dbraw/zinc/39/21/45/185392145.db2.gz YUJHOTPVMHZTFP-LBPRGKRZSA-N 0 0 308.334 0.924 1 0 DCAFRN COCCN=C1NC(=Cc2ccc3c(c2)OCO3)C(=O)N1C ZINC000072109005 191037696 /nfs/dbraw/zinc/03/76/96/191037696.db2.gz AWHBOWPNZZVSPD-XFFZJAGNSA-N 0 0 303.318 0.820 1 0 DCAFRN Cn1c(COc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000084690904 192458014 /nfs/dbraw/zinc/45/80/14/192458014.db2.gz ZMYAPXMDMKEKHX-UHFFFAOYSA-N 0 0 300.318 0.550 1 0 DCAFRN CCC(CC)[C@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)[O-])C[C@H]1NC(N)=[NH2+] ZINC000003588277 181037719 /nfs/dbraw/zinc/03/77/19/181037719.db2.gz FOCBRFMNUQOMCY-LPWJVIDDSA-N 0 0 312.414 0.890 1 0 in-vivo DCAFRN CCCNc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)S1 ZINC000003801410 181045828 /nfs/dbraw/zinc/04/58/28/181045828.db2.gz ZQBUKPZOZDBCII-DJLDLDEBSA-N 0 0 324.410 0.588 1 0 DCAFRN C[C@H]1CCN(C(=O)CO)C[C@@H]1N(C)c1ncnc2[nH]ccc21 ZINC000073280965 191300548 /nfs/dbraw/zinc/30/05/48/191300548.db2.gz CCOHWQFOFWCBMH-JQWIXIFHSA-N 0 0 303.366 0.623 1 0 DCAFRN O=C1[C@H]2[C@H](C(=O)N1c1nc[nH]n1)[C@@H]1CC(=O)[C@H]2c2ccccc21 ZINC000005379445 181236557 /nfs/dbraw/zinc/23/65/57/181236557.db2.gz PBKAZFMLMDKALA-OJAKKHQRSA-N 0 0 308.297 0.764 1 0 DCAFRN CCOC(=O)C(C(=O)OCC)=C1N[C@H](C(=O)OCC)CS1 ZINC000005811558 181285804 /nfs/dbraw/zinc/28/58/04/181285804.db2.gz WBZMUIWKYUSFSI-QMMMGPOBSA-N 0 0 317.363 0.592 1 0 DCAFRN O=C(CCc1ccccc1)NN1C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C1=O ZINC000018140585 182094770 /nfs/dbraw/zinc/09/47/70/182094770.db2.gz ZMAIAPDASAPKTK-CUFDPUGPSA-N 0 0 312.325 0.589 1 0 DCAFRN CCN1CCN(C(=O)[C@@H](C)n2ncn3cccc3c2=O)CC1 ZINC000020467245 182220728 /nfs/dbraw/zinc/22/07/28/182220728.db2.gz GTMMDLSAIVODAT-GFCCVEGCSA-N 0 0 303.366 0.221 1 0 DCAFRN Cc1cc(O)cc(C)c1-c1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000026014422 182428637 /nfs/dbraw/zinc/42/86/37/182428637.db2.gz QDVLGXHRLYOKBK-UHFFFAOYSA-N 0 0 300.318 0.950 1 0 DCAFRN O=C(Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1)C1CCCCC1 ZINC000028643968 182532598 /nfs/dbraw/zinc/53/25/98/182532598.db2.gz VFTBSSOWOBKOLT-STQMWFEESA-N 0 0 323.349 0.626 1 0 DCAFRN CCCCCC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)CO ZINC000040406184 183062250 /nfs/dbraw/zinc/06/22/50/183062250.db2.gz WXRAYUGOKZVFEN-RHZHCTOVSA-N 0 0 317.382 0.281 1 0 DCAFRN CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](O)CO[C@@H]21 ZINC000040862004 183143991 /nfs/dbraw/zinc/14/39/91/183143991.db2.gz NSZSKBVMZCOOIC-YXCITZCRSA-N 0 0 308.286 0.296 1 0 DCAFRN COc1cc(O)c2c(c1O)[C@H](O)[C@H]1C[C@](C)(O)[C@H](O)C[C@@H]1C2=O ZINC000058591608 184124219 /nfs/dbraw/zinc/12/42/19/184124219.db2.gz LNMXRONIHUOFQM-HVRKRCABSA-N 0 0 324.329 0.474 1 0 DCAFRN COc1ccc2c(c1)CCCO[C@]21O[C@H](CCO)C[C@H](O)[C@H]1O ZINC000061922338 184195651 /nfs/dbraw/zinc/19/56/51/184195651.db2.gz TUBRBLUMRMBKCX-XBVQOTNRSA-N 0 0 324.373 0.704 3 0 DCAFRN Cc1ccc2c(c1O)N[C@@H](O)[C@@H]1CC(/C=C\C(N)=O)=CN1C2=O ZINC000013366530 560214966 /nfs/dbraw/zinc/21/49/66/560214966.db2.gz VGQOVCHZGQWAOI-NSNXWAEGSA-N 0 0 315.329 0.584 1 0 in-vitro DCAFRN [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000261499112 571863268 /nfs/dbraw/zinc/86/32/68/571863268.db2.gz XMEUQXQNFRSXLF-QKCSRTOESA-N 0 0 317.345 0.084 1 0 endogenous,in-vitro DCAFRN CC(=O)N[C@@H](CC(C)C)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1c1cc[nH]n1 ZINC000013645218 581098725 /nfs/dbraw/zinc/09/87/25/581098725.db2.gz PSVDWAXSANVRSO-SCUASFONSA-N 0 0 308.382 0.859 1 0 DCAFRN CC(C)=CCC[C@@H](C(=O)[O-])[C@@H]1CN(C[C@@H](O)CCO)C(=[NH2+])N1 ZINC000096915259 185391521 /nfs/dbraw/zinc/39/15/21/185391521.db2.gz YBDFOLPJANBFKD-XQQFMLRXSA-N 0 0 313.398 0.385 1 0 DCAFRN COC(CNC(=O)[C@@H](C)NC(=O)CCc1ccccc1)OC ZINC000006442557 181341609 /nfs/dbraw/zinc/34/16/09/181341609.db2.gz RYJHVZCRTYSICO-GFCCVEGCSA-N 0 0 308.378 0.859 1 0 DCAFRN CCOC(=O)C1=C(C)N(NC(N)=O)[C@]2(O)CCCC(=O)[C@@]12C ZINC000017195107 182079384 /nfs/dbraw/zinc/07/93/84/182079384.db2.gz XYXQRAFHHCMRIC-KBPBESRZSA-N 0 0 311.338 0.170 1 0 DCAFRN CCOC(=O)[C@@]1(C)N[C@H](c2ccco2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 ZINC000019526796 182128227 /nfs/dbraw/zinc/12/82/27/182128227.db2.gz PVFHPTHINWHKPS-LGSVPQMISA-N 0 0 320.345 0.867 1 0 DCAFRN CCCCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1[C@@H](O)CO ZINC000026941385 182458491 /nfs/dbraw/zinc/45/84/91/182458491.db2.gz YMYBJIACIPDUHX-KHAFSYESSA-N 0 0 304.339 0.318 1 0 DCAFRN COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CCN(C#N)C2)c1 ZINC000066066027 184386396 /nfs/dbraw/zinc/38/63/96/184386396.db2.gz SRQKADSCZJGWOI-SNVBAGLBSA-N 0 0 311.363 0.537 1 0 DCAFRN COCCC(=O)N1C[C@H]2CN(Cc3cccnc3)C(=O)[C@@H]2C1 ZINC000299843499 340531868 /nfs/dbraw/zinc/53/18/68/340531868.db2.gz SKQLCOGWAQQYIY-UONOGXRCSA-N 0 0 303.362 0.535 1 0 DCAFRN Cc1cc([C@@H]2CCCN(C(=O)CN3CCN(C)CC3)C2)[nH]n1 ZINC000078902307 545684510 /nfs/dbraw/zinc/68/45/10/545684510.db2.gz IPLYXCLJOADWLC-CQSZACIVSA-N 0 0 305.426 0.672 1 0 DCAFRN CC1=CC[C@@H](C(C)(C)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1 ZINC000014588947 571714213 /nfs/dbraw/zinc/71/42/13/571714213.db2.gz NZNWCYFBFHHMLM-ZAQNNHEOSA-N 0 0 316.394 0.328 1 0 endogenous,in-man DCAFRN CSCCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO ZINC000096916955 185391517 /nfs/dbraw/zinc/39/15/17/185391517.db2.gz OJTZUTALQKWPBG-LBPRGKRZSA-N 0 0 320.455 0.132 1 0 DCAFRN CC(C)(CO)[C@@H](O)C(=O)NCC(=O)NCC1CCCCC1 ZINC000096917919 185391576 /nfs/dbraw/zinc/39/15/76/185391576.db2.gz OOTUDJKKWJAPMH-ZDUSSCGKSA-N 0 0 300.399 0.179 1 0 DCAFRN CN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000003870402 181050506 /nfs/dbraw/zinc/05/05/06/181050506.db2.gz PYXFWOIZPYXNRU-CAHLUQPWSA-N 0 0 310.422 0.222 1 0 in-vivo DCAFRN CC1(C)O[C@@H]2[C@@H]3OC(C)(C)OC[C@@H]3O[C@@]2([C@H](O)CCO)O1 ZINC000005963780 181301254 /nfs/dbraw/zinc/30/12/54/181301254.db2.gz LMYGIECOUAXPCD-QDWKJQELSA-N 0 0 304.339 0.128 1 0 DCAFRN COc1cc(N2CC[C@@H]3O[C@@H](C(=O)NC(C)C)C[C@@H]32)ncn1 ZINC000096063802 193515201 /nfs/dbraw/zinc/51/52/01/193515201.db2.gz JTCPHKRNIXFFKZ-SDDRHHMPSA-N 0 0 306.366 0.746 1 0 DCAFRN CCCCCC(=O)O[C@@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21 ZINC000026852020 182455888 /nfs/dbraw/zinc/45/58/88/182455888.db2.gz ITSOILKHOFNRKR-BTXBGFNFSA-N 0 0 318.366 0.708 1 0 DCAFRN CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F ZINC000038923715 183012779 /nfs/dbraw/zinc/01/27/79/183012779.db2.gz LMKSOCCMDKEQQH-HUKYDQBMSA-N 0 0 300.315 0.137 1 0 DCAFRN COC[C@H](O)[C@@H](OC)[C@@H](OC)C1=C[C@@H]2C(C)=NN(C)[C@H]2N=C1 ZINC000040395609 183060918 /nfs/dbraw/zinc/06/09/18/183060918.db2.gz ABKRKGOVNBZEDU-GZBLMMOJSA-N 0 0 311.382 0.298 1 0 DCAFRN Cc1cccc([C@H]2CC[C@](C(=O)[O-])([C@@H](O)[C@@H]([NH3+])C(=O)[O-])[NH2+]2)c1 ZINC000040980398 183154651 /nfs/dbraw/zinc/15/46/51/183154651.db2.gz LDRGTHNCTHGCCH-MCYUEQNJSA-N 0 0 308.334 0.016 1 0 DCAFRN CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)[P@@](=O)([O-])O ZINC000066074645 184386715 /nfs/dbraw/zinc/38/67/15/184386715.db2.gz QDAZTQKITKVCOA-WCQYABFASA-N 0 0 300.295 0.832 1 0 DCAFRN COCCNC(=O)C1=C(C)C(=O)OC12CCN(C(C)=O)CC2 ZINC000020531783 285065345 /nfs/dbraw/zinc/06/53/45/285065345.db2.gz NZGYIPOIISDHKL-UHFFFAOYSA-N 0 0 310.350 0.003 1 0 DCAFRN CCCS(=O)(=O)NCCCCCNS(=O)(=O)CCC ZINC000103214960 185438608 /nfs/dbraw/zinc/43/86/08/185438608.db2.gz RJFPSJOEWBBPCS-UHFFFAOYSA-N 0 0 314.473 0.816 1 0 DCAFRN CCCn1c(=O)c2c(ncn2CCCC[C@H](C)O)n(C)c1=O ZINC000005114728 181205012 /nfs/dbraw/zinc/20/50/12/181205012.db2.gz IRZCBLPIFWYWRG-NSHDSACASA-N 0 0 308.382 0.858 1 0 DCAFRN CCOC(=O)C(CCC(N)=O)(CCC(=O)OC)C(=O)OCC ZINC000005810786 181286003 /nfs/dbraw/zinc/28/60/03/181286003.db2.gz WPVIWTLIOOCDKA-UHFFFAOYSA-N 0 0 317.338 0.318 1 0 DCAFRN O=C(NCN1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccccn1 ZINC000006576683 181356327 /nfs/dbraw/zinc/35/63/27/181356327.db2.gz WYCYCWCNULVPLB-QZHINBJYSA-N 0 0 312.329 0.968 1 0 DCAFRN C[C@@]1(C(=O)NC2CCCC2)CCC(=O)N1CCN1CCOCC1 ZINC000020152359 182193485 /nfs/dbraw/zinc/19/34/85/182193485.db2.gz ROFJVTFJKZGSIO-KRWDZBQOSA-N 0 0 323.437 0.759 1 0 DCAFRN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC([NH3+])C3)nc21 ZINC000029333826 182561668 /nfs/dbraw/zinc/56/16/68/182561668.db2.gz MOSUGPZHRCUMJE-UHFFFAOYSA-N 0 0 306.297 0.401 1 0 DCAFRN Cc1cn([C@@H]2C[S@](=O)c3ccccc3CO2)c(=O)[nH]c1=O ZINC000035875588 182790163 /nfs/dbraw/zinc/79/01/63/182790163.db2.gz ZYDANCXZXVKFTP-LAJNKCICSA-N 0 0 306.343 0.682 1 0 DCAFRN CN1CN(CCCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C1=O ZINC000040576204 183104315 /nfs/dbraw/zinc/10/43/15/183104315.db2.gz GDWUFUFPJWBIGK-ZDUSSCGKSA-N 0 0 318.377 0.304 1 0 DCAFRN Cn1c2ccccc2c2c1C(=O)NCCC2=C1NC(=N)NC1=O ZINC000049734151 183756977 /nfs/dbraw/zinc/75/69/77/183756977.db2.gz VIUAHGDCCYZIKV-XFXZXTDPSA-N 0 0 309.329 0.467 1 0 DCAFRN COc1ccc(-c2cnc3c(n2)C(N)=NS(=O)(=O)N3C)cc1 ZINC000026991319 134666951 /nfs/dbraw/zinc/66/69/51/134666951.db2.gz GEVGHLOWYSZUFT-UHFFFAOYSA-N 0 0 319.346 0.552 1 0 DCAFRN CC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCCC1 ZINC000020531791 277984640 /nfs/dbraw/zinc/98/46/40/277984640.db2.gz VSXCXNRMUDLAPC-UHFFFAOYSA-N 0 0 306.362 0.863 1 0 DCAFRN COc1ccc(/C=C\C(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@H]2C)cc1 ZINC000095909898 560059292 /nfs/dbraw/zinc/05/92/92/560059292.db2.gz OIVQXJWRPCWLAI-PBOFOVDUSA-N 0 0 324.329 0.079 1 0 biogenic,in-vitro DCAFRN CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120459 571731916 /nfs/dbraw/zinc/73/19/16/571731916.db2.gz RMMXLHZEVYNSJO-PMNCLTRLSA-N 0 0 316.394 0.496 1 0 endogenous,in-man DCAFRN C/C=C\[C@@H]1C[C@H](C(=O)[O-])[NH2+][C@H]1[C@@H](NC(C)=O)[C@H]1CC=CCO1 ZINC000029040256 581097107 /nfs/dbraw/zinc/09/71/07/581097107.db2.gz CEFQDCLGNHXSIJ-DCJTVAHFSA-N 0 0 308.378 0.844 1 0 DCAFRN Nc1ncnc2c1c(Br)cn2[C@@H]1OC[C@@H](O)[C@H]1O ZINC000103282086 185443781 /nfs/dbraw/zinc/44/37/81/185443781.db2.gz QMGJEYVUNGASPZ-VISXPRAWSA-N 0 0 315.127 0.027 1 0 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/nfs/dbraw/zinc/36/15/78/192361578.db2.gz IGCHDEZKHRYSEO-DDHOLCJHSA-N 0 0 321.381 0.782 1 0 DCAFRN C[C@H]1CC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O ZINC000072124879 191041232 /nfs/dbraw/zinc/04/12/32/191041232.db2.gz BEUKSVVLRMBMDW-ZDUSSCGKSA-N 0 0 315.373 0.730 1 0 DCAFRN NS(=O)(=O)c1ccc(-n2nnnc2-c2ccccc2)cc1 ZINC000073314670 191303620 /nfs/dbraw/zinc/30/36/20/191303620.db2.gz JVHTWWFLERCBKF-UHFFFAOYSA-N 0 0 301.331 0.977 1 0 DCAFRN COC(=O)[C@@](C)(Cc1ccc2c(c1)nnn2C(C)=O)NC(C)=O ZINC000005663394 181269360 /nfs/dbraw/zinc/26/93/60/181269360.db2.gz YHSGHWDLEUMGQT-OAHLLOKOSA-N 0 0 318.333 0.702 1 0 DCAFRN CCOC(=O)[C@@H]1C(=O)C(=O)N[C@@]12CCOc1ccc(F)cc12 ZINC000013820650 181902262 /nfs/dbraw/zinc/90/22/62/181902262.db2.gz XVQHCPUZEQPNIW-XHDPSFHLSA-N 0 0 307.277 0.682 1 0 DCAFRN C[C@@H](NS(C)(=O)=O)[C@H](c1cccs1)N1CCN(C)CC1 ZINC000022458720 182321984 /nfs/dbraw/zinc/32/19/84/182321984.db2.gz NRNJUMUIHULYBM-DGCLKSJQSA-N 0 0 317.480 0.974 3 0 DCAFRN Cn1nnnc1SCN1C(=O)c2ccccc2S1(=O)=O ZINC000029483527 182567860 /nfs/dbraw/zinc/56/78/60/182567860.db2.gz NCIOXOHZEJQLKN-UHFFFAOYSA-N 0 0 311.348 0.104 1 0 DCAFRN NS(=O)(=O)c1cn(CC(=O)c2ccc(F)cc2)ccc1=O ZINC000064553721 184299667 /nfs/dbraw/zinc/29/96/67/184299667.db2.gz XNMFNEMBFZSOEO-UHFFFAOYSA-N 0 0 310.306 0.518 1 0 DCAFRN CCc1nc([C@@H]2CCCN2C(=O)CCNS(C)(=O)=O)no1 ZINC000089289990 395709776 /nfs/dbraw/zinc/70/97/76/395709776.db2.gz CLEUCLQHSDGCSK-VIFPVBQESA-N 0 0 316.383 0.235 1 0 DCAFRN CC(C)=CCC[C@@H](C)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120816 571732405 /nfs/dbraw/zinc/73/24/05/571732405.db2.gz BGAILLKFXBSPRD-GTDBDLECSA-N 0 0 318.410 0.576 1 0 endogenous,in-man DCAFRN CN1[C@H](C(=O)NCc2ccccc2Cl)CCS1(=O)=O ZINC000095565885 185380214 /nfs/dbraw/zinc/38/02/14/185380214.db2.gz BURKYSIPRJAMNT-NSHDSACASA-N 0 0 302.783 0.990 1 0 DCAFRN O=c1[nH]c(=O)n([C@@H]2C=C[C@H](O)C2)cc1I ZINC000095572005 185380541 /nfs/dbraw/zinc/38/05/41/185380541.db2.gz BJENWHCJDIMOJQ-RITPCOANSA-N 0 0 320.086 0.003 1 0 DCAFRN CC(=O)N[C@@H]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@H]1CNc1ccccc1 ZINC000095584148 185381537 /nfs/dbraw/zinc/38/15/37/185381537.db2.gz PYBCZACBPIQGQG-FPMFFAJLSA-N 0 0 305.334 0.298 1 0 DCAFRN COC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(OC)cc2[n+]1[O-] ZINC000096911104 185390896 /nfs/dbraw/zinc/39/08/96/185390896.db2.gz NPXUYMOVOGEPAF-UHFFFAOYSA-N 0 0 318.207 0.921 1 0 DCAFRN CCOC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)OC)c(C)[n+]2[O-] ZINC000096911054 185390928 /nfs/dbraw/zinc/39/09/28/185390928.db2.gz HRVDJRQDNYSQSD-UHFFFAOYSA-N 0 0 306.274 0.378 1 0 DCAFRN CO[C@H]1NC(=O)N(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1OC ZINC000073315431 191303644 /nfs/dbraw/zinc/30/36/44/191303644.db2.gz GWXCFIHUVWCGDF-NXEZZACHSA-N 0 0 320.754 0.999 1 0 DCAFRN COCCNC(=O)CN1N=C(c2ccc(OC)cc2)CCC1=O ZINC000004712529 181140888 /nfs/dbraw/zinc/14/08/88/181140888.db2.gz GVXNKPOLLZNSEJ-UHFFFAOYSA-N 0 0 319.361 0.784 3 0 DCAFRN Cc1c2ccc(C(=O)[O-])c(=O)n2cc(F)c1N1CC[C@H]([NH3+])C1 ZINC000006521077 181348640 /nfs/dbraw/zinc/34/86/40/181348640.db2.gz SGZBIVKMJZNULR-VIFPVBQESA-N 0 0 305.309 0.983 1 0 DCAFRN C[C@@H](O)CCCCCCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000013652411 181874471 /nfs/dbraw/zinc/87/44/71/181874471.db2.gz LHZJKZSPWBSTPX-LLVKDONJSA-N 0 0 308.382 0.765 1 0 DCAFRN CC(C)N(CCc1ccccn1)C(=O)N1C[C@@H]([NH3+])[C@@H](C(=O)[O-])C1 ZINC000013862539 181907493 /nfs/dbraw/zinc/90/74/93/181907493.db2.gz JACWYSASPWFQBF-UONOGXRCSA-N 0 0 320.393 0.798 1 0 DCAFRN CCOC(=O)[C@@]1(CC)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000019500816 182126247 /nfs/dbraw/zinc/12/62/47/182126247.db2.gz FNQXFFKVMKUUJD-LGSVPQMISA-N 0 0 320.345 0.867 1 0 DCAFRN COC(=O)C[C@@H]1NN=C2N(c3ccc(OC)cc3)CCN2C1=O ZINC000028869657 182542927 /nfs/dbraw/zinc/54/29/27/182542927.db2.gz UABPAAJMNOMIHI-LBPRGKRZSA-N 0 0 318.333 0.150 1 0 DCAFRN O=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])c1ccccc1 ZINC000042850789 183314519 /nfs/dbraw/zinc/31/45/19/183314519.db2.gz OBKUCPSKVLEDET-IUCAKERBSA-N 0 0 303.183 0.721 1 0 DCAFRN 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JDYQSAISIRHBNZ-UHFFFAOYSA-N 0 0 306.274 0.378 1 0 DCAFRN OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(OCc3cc(Cl)ccc32)O1 ZINC000072138550 191048418 /nfs/dbraw/zinc/04/84/18/191048418.db2.gz SEEPRJVRMHDUOT-YXCITZCRSA-N 0 0 300.738 0.916 3 0 DCAFRN O=C(CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1nncs1 ZINC000004268709 181089974 /nfs/dbraw/zinc/08/99/74/181089974.db2.gz SVMRWIPMKGVEKH-OXMRFTEPSA-N 0 0 304.331 0.284 1 0 DCAFRN CC1=CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1 ZINC000005767253 181282287 /nfs/dbraw/zinc/28/22/87/181282287.db2.gz NZNWCYFBFHHMLM-LACSLYJWSA-N 0 0 316.394 0.328 1 0 biogenic,in-vitro DCAFRN CCOC(=O)[C@@]12NN=N[C@@H]1[C@H]1CO[C@H](c3ccccc3)N1C2=O ZINC000006403419 181338585 /nfs/dbraw/zinc/33/85/85/181338585.db2.gz VPVGVICVNTYXMQ-RTWAVKEYSA-N 0 0 316.317 0.567 1 0 DCAFRN COC(=O)C1=C(C)N[C@]2(C)O[C@](C)(O)[C@@H](C(C)=O)[C@@]12C(C)=O ZINC000195456281 201392055 /nfs/dbraw/zinc/39/20/55/201392055.db2.gz GUXWHVKCXPPRLQ-FAAHXZRKSA-N 0 0 311.334 0.272 1 0 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1 0 DCAFRN CN(C)C(=O)CCC(=O)N1CCc2cccc3c2[C@@H]1CNC3=O ZINC000045350609 183499930 /nfs/dbraw/zinc/49/99/30/183499930.db2.gz HRFMEINHGNOYPO-ZDUSSCGKSA-N 0 0 315.373 0.724 1 0 DCAFRN CCOC(=O)[C@@]1(C)N[C@H](c2ccco2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 ZINC000104182604 285897987 /nfs/dbraw/zinc/89/79/87/285897987.db2.gz PVFHPTHINWHKPS-QHSOUUPTSA-N 0 0 320.345 0.867 1 0 DCAFRN CN1C(=O)[C@@H](O)[C@](O)(c2ccccc2)[C@@H]1[C@@H](O)c1ccccc1 ZINC000095099415 560062481 /nfs/dbraw/zinc/06/24/81/560062481.db2.gz WZPIYCQCEDMSNH-CUSZFKRNSA-N 0 0 313.353 0.809 1 0 biogenic,in-vitro DCAFRN COC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])[C@@H](C)c1ccccc1 ZINC000096902542 185390475 /nfs/dbraw/zinc/39/04/75/185390475.db2.gz FPLZUDXEDFSXOE-GAFUQQFSSA-N 0 0 308.334 0.250 1 0 DCAFRN CCCCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO ZINC000096917896 185391371 /nfs/dbraw/zinc/39/13/71/185391371.db2.gz WLPBWIFCQQFDPO-ZDUSSCGKSA-N 0 0 302.415 0.569 1 0 DCAFRN CCCCCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO ZINC000096917897 185391423 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CC(=O)N(C(C)=O)n1c(Cc2ccc(Cl)cc2)n[nH]c1=O ZINC000001650726 180884073 /nfs/dbraw/zinc/88/40/73/180884073.db2.gz IASNPSUGNQNKBN-UHFFFAOYSA-N 0 0 308.725 0.847 1 0 DCAFRN C/C(=C\[C@@H]1CCC[NH2+]1)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1 ZINC000003796236 181046283 /nfs/dbraw/zinc/04/62/83/181046283.db2.gz KBVUDVCCWHVIAI-WRPZMCFTSA-N 0 0 306.362 0.635 1 0 DCAFRN Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)c1 ZINC000005155490 181211057 /nfs/dbraw/zinc/21/10/57/181211057.db2.gz GWLBBRRGBHUZDS-UHFFFAOYSA-N 0 0 308.363 0.977 3 0 DCAFRN CCc1cc(=O)oc2cc(O[C@@H]3CC[C@H](O)[C@H](O)[C@H]3O)ccc12 ZINC000029403873 182564791 /nfs/dbraw/zinc/56/47/91/182564791.db2.gz SOFOZJXMHRHQHD-RMHZUWNSSA-N 0 0 320.341 0.979 1 0 DCAFRN O=C([O-])CCNC(=O)CCC(=O)Nc1ccc2c(c1)C[NH2+]CC2 ZINC000058506202 184121222 /nfs/dbraw/zinc/12/12/22/184121222.db2.gz VEXMPESRUXSYPU-UHFFFAOYSA-N 0 0 319.361 0.642 1 0 DCAFRN CC(C)[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)[P@@](=O)([O-])O ZINC000066074642 184386902 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310.350 0.121 1 0 biogenic,in-vitro DCAFRN O=C(NCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1cccnc1 ZINC000003905339 181055016 /nfs/dbraw/zinc/05/50/16/181055016.db2.gz QUFBVLNPMPYRPT-NIFPGPBJSA-N 0 0 312.329 0.968 1 0 DCAFRN CC1CCC(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)CC1 ZINC000015962352 182026339 /nfs/dbraw/zinc/02/63/39/182026339.db2.gz ZKYHEYNBDDWIEB-UHFFFAOYSA-N 0 0 314.411 0.725 3 0 DCAFRN CCc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 ZINC000029412456 182564434 /nfs/dbraw/zinc/56/44/34/182564434.db2.gz AGHFZUQUJSGFNJ-CAPXZKIUSA-N 0 0 322.313 0.173 1 0 DCAFRN NC1=NC(=O)C(=C2CCNC(=O)c3[nH]c4ccsc4c32)N1 ZINC000040420486 183064534 /nfs/dbraw/zinc/06/45/34/183064534.db2.gz NMSIDRZRNIIGED-YVMONPNESA-N 0 0 301.331 0.519 1 0 DCAFRN OC[C@H]1O[C@H](n2c(Cl)nc3ccc(Cl)cc32)[C@H](O)[C@@H]1O ZINC000049031653 183703381 /nfs/dbraw/zinc/70/33/81/183703381.db2.gz FFOVOHLMYHGZTB-DBIOUOCHSA-N 0 0 319.144 0.955 1 0 DCAFRN Cc1cccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 ZINC000045337362 581091241 /nfs/dbraw/zinc/09/12/41/581091241.db2.gz AFSVTGXZVYXITM-UHFFFAOYSA-N 0 0 314.345 0.858 1 0 in-vivo DCAFRN C[C@@H](O)C(NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388571 574418351 /nfs/dbraw/zinc/41/83/51/574418351.db2.gz RKBHGGFPKKMJSV-LDYMZIIASA-N 0 0 305.334 0.820 1 0 endogenous,in-vitro DCAFRN O=c1[nH]c(=O)n([C@H]2C=C[C@H](O)C2)cc1I ZINC000095572004 185380473 /nfs/dbraw/zinc/38/04/73/185380473.db2.gz BJENWHCJDIMOJQ-WDSKDSINSA-N 0 0 320.086 0.003 1 0 DCAFRN CN1CCN([C@@H]2CN(C3CCCCC3)S(=O)(=O)C2)CC1 ZINC000095604543 185382721 /nfs/dbraw/zinc/38/27/21/185382721.db2.gz JZXVTGKTFLZAHR-CQSZACIVSA-N 0 0 301.456 0.581 3 0 DCAFRN CC(C)(CCS(=O)(=O)CC[C@H](O)CO)N(Cl)Cl ZINC000096933032 185392616 /nfs/dbraw/zinc/39/26/16/185392616.db2.gz GYBJFPVRNGMPTN-QMMMGPOBSA-N 0 0 308.227 0.923 1 0 DCAFRN C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@H]1n1cc(F)c2c1ncnc2N ZINC000082156483 192363120 /nfs/dbraw/zinc/36/31/20/192363120.db2.gz KFNDLLNPXRZNIJ-RMEKTUJTSA-N 0 0 300.265 0.131 1 0 DCAFRN O=C1C=C2C=C[C@@H](O)C[C@@]2([C@@]23C=C[C@@H](O)C[C@@H]2CC(=O)O3)O1 ZINC000095911670 290891002 /nfs/dbraw/zinc/89/10/02/290891002.db2.gz NOOSYYOKYXJNMX-QRUUQIEESA-N 0 0 304.298 0.152 1 0 biogenic,in-vitro DCAFRN COC(=O)c1ccccc1NC(=O)COC(=O)[C@H](C)NC(N)=O ZINC000003326129 181005653 /nfs/dbraw/zinc/00/56/53/181005653.db2.gz SRVMCBOLFYZLSO-QMMMGPOBSA-N 0 0 323.305 0.012 3 0 DCAFRN C[C@@]12CCC[C@]3(C)C4=CC(=O)O[C@@H](O)[C@]45O[C@@H]5[C@@H](OC1=O)[C@@H]23 ZINC000006500012 181346785 /nfs/dbraw/zinc/34/67/85/181346785.db2.gz GEOBAHFMJINOOY-OQMNTFJPSA-N 0 0 306.314 0.677 1 0 DCAFRN O=c1[nH]c(=O)n([C@H]2CC[C@@H](CO)O2)cc1C=CBr ZINC000006524002 181350029 /nfs/dbraw/zinc/35/00/29/181350029.db2.gz GNPJGARNDWVTPX-DXMIZCBPSA-N 0 0 317.139 0.572 1 0 DCAFRN CCOC(=O)[C@@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 ZINC000019526794 182128654 /nfs/dbraw/zinc/12/86/54/182128654.db2.gz PVFHPTHINWHKPS-BUWBCJGYSA-N 0 0 320.345 0.867 1 0 DCAFRN Cc1nn2cnnc2c(C)c1CCC(=O)NC[C@@H]1CCCO1 ZINC000021540647 182279804 /nfs/dbraw/zinc/27/98/04/182279804.db2.gz CNZYBMRGJPZTRL-LBPRGKRZSA-N 0 0 303.366 0.969 1 0 DCAFRN Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](CO)S2)c(NC2CC2)n1 ZINC000027620283 182483328 /nfs/dbraw/zinc/48/33/28/182483328.db2.gz NOZHCNBZSZHKPW-YIZRAAEISA-N 0 0 322.394 0.340 1 0 DCAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(C[NH3+])cc3)[C@H](C)[C@H]12 ZINC000027997446 182503147 /nfs/dbraw/zinc/50/31/47/182503147.db2.gz YQFLPLLFLYNXQG-NYHSCFHFSA-N 0 0 316.357 0.799 1 0 DCAFRN COc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@H](O4)[C@H]3C2=O)cc1 ZINC000036123549 182804434 /nfs/dbraw/zinc/80/44/34/182804434.db2.gz NVTXREHUIIOIME-FNFFVJSTSA-N 0 0 314.297 0.278 1 0 DCAFRN CC1(C)C=Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2O1 ZINC000040896657 183147170 /nfs/dbraw/zinc/14/71/70/183147170.db2.gz ZDTLTCGJNPLIIV-KBUPBQIOSA-N 0 0 308.330 0.689 1 0 DCAFRN O=C(NC1CCCCC1)O[C@H]1CO[C@@H]2[C@H](O[N+](=O)[O-])CO[C@H]12 ZINC000040972587 183153784 /nfs/dbraw/zinc/15/37/84/183153784.db2.gz HHQBHYZANLCQHI-IRCOFANPSA-N 0 0 316.310 0.788 1 0 in-vivo DCAFRN CCOC(=O)C1=CNS(=O)(=O)N[C@@H]1CCc1ccccc1 ZINC000061958909 184198818 /nfs/dbraw/zinc/19/88/18/184198818.db2.gz LMCURLAXLJSFPH-CYBMUJFWSA-N 0 0 310.375 0.872 3 0 DCAFRN CCc1nc([C@H]2CCCN2C(=O)CCNS(C)(=O)=O)no1 ZINC000089289991 395710131 /nfs/dbraw/zinc/71/01/31/395710131.db2.gz CLEUCLQHSDGCSK-SECBINFHSA-N 0 0 316.383 0.235 1 0 DCAFRN COC(=O)C1=NN=C(C(=O)OC)[C@]2(C)c3ccccc3N[C@@H]12 ZINC000072103973 191036882 /nfs/dbraw/zinc/03/68/82/191036882.db2.gz SMZNYZXQVZHKFU-XHDPSFHLSA-N 0 0 301.302 0.895 1 0 DCAFRN Cn1c(=O)n2n(c1=O)[C@@H]1c3ccc(O)cc3OC(C)(C)C1=CC2 ZINC000072108117 191038095 /nfs/dbraw/zinc/03/80/95/191038095.db2.gz YFSYPYNSRDYDMJ-CYBMUJFWSA-N 0 0 315.329 0.755 1 0 DCAFRN NS(=O)(=O)c1ccc(C(=O)NC2N=NC(=S)S2)cc1 ZINC000029479241 182567134 /nfs/dbraw/zinc/56/71/34/182567134.db2.gz LBGVCTHGPAGHRZ-UHFFFAOYSA-N 0 0 316.389 0.727 1 0 DCAFRN CC(C)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)C12CC2 ZINC000064454372 184297531 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Nc1nc(=O)n([C@H]2CS[C@H](CO)O2)cc1Br ZINC000006524224 181349612 /nfs/dbraw/zinc/34/96/12/181349612.db2.gz QDHJQKGCCKOBKX-PHDIDXHHSA-N 0 0 308.157 0.168 1 0 DCAFRN Cn1c(/C=C/C(=O)OC(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C ZINC000013832743 181904888 /nfs/dbraw/zinc/90/48/88/181904888.db2.gz AJUDZDYYJWKDLW-BQYQJAHWSA-N 0 0 320.349 0.326 1 0 DCAFRN COC(=O)c1cn(-c2cc(C(=O)OC)cc(C(=O)OC)c2)nn1 ZINC000585144449 396642241 /nfs/dbraw/zinc/64/22/41/396642241.db2.gz OYGFEMVJJLQTLW-UHFFFAOYSA-N 0 0 319.273 0.627 2 0 DCAFRN COCCN1C(=O)CC[C@@H]2[C@@H]1CCN2S(=O)(=O)C1CC1 ZINC000096083141 292517409 /nfs/dbraw/zinc/51/74/09/292517409.db2.gz XLSFYQJMJCVQJH-NWDGAFQWSA-N 0 0 302.396 0.190 1 0 DCAFRN CC(=O)[C@H]1[C@@H](c2ccncc2)NC(=O)N[C@@]1(O)C(F)(F)F ZINC000013150432 278237993 /nfs/dbraw/zinc/23/79/93/278237993.db2.gz QOZFGMFRFZUXQD-NGZCFLSTSA-N 0 0 303.240 0.892 1 0 DCAFRN CC(C)=CCOc1ccc(C[C@@H]2NC(=O)[C@@H](CO)NC2=O)cc1 ZINC000013430287 560216668 /nfs/dbraw/zinc/21/66/68/560216668.db2.gz KRLKPTMEUFJHKD-LSDHHAIUSA-N 0 0 318.373 0.550 1 0 in-vitro DCAFRN [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000050027028 571765544 /nfs/dbraw/zinc/76/55/44/571765544.db2.gz OHUXOEXBXPZKPT-QWHCGFSZSA-N 0 0 302.334 0.092 1 0 endogenous,in-man DCAFRN CC(=O)N[C@@H](CC(C)C)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1c1ncc[nH]1 ZINC000013645215 581098732 /nfs/dbraw/zinc/09/87/32/581098732.db2.gz OXAUCDOFOIDGRU-YVECIDJPSA-N 0 0 308.382 0.859 1 0 DCAFRN COC(=O)[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])[C@H](C)c1ccccc1 ZINC000096902545 185390429 /nfs/dbraw/zinc/39/04/29/185390429.db2.gz FPLZUDXEDFSXOE-SUZMYJTESA-N 0 0 308.334 0.250 1 0 DCAFRN C[C@H]1[C@@H]2C[C@@H]([C@@H](S(=O)(=O)N3CCOCC3)C2=O)C1(C)C ZINC000006576715 181356497 /nfs/dbraw/zinc/35/64/97/181356497.db2.gz CAGCIDMKRSNJDS-MRBYEJRBSA-N 0 0 301.408 0.898 1 0 DCAFRN CNC(=O)N1C[C@H]2C[C@H](C(=O)NCc3cccnc3)[C@@H](C1)O2 ZINC000096100682 193537239 /nfs/dbraw/zinc/53/72/39/193537239.db2.gz DOTWBKOGADYGDP-FRRDWIJNSA-N 0 0 304.350 0.127 1 0 DCAFRN Cn1c2nn(-c3ccc(Cl)cc3N)nc2c(=O)n(C)c1=O ZINC000012405681 181758158 /nfs/dbraw/zinc/75/81/58/181758158.db2.gz ZLNWLWXOZAQKAC-UHFFFAOYSA-N 0 0 306.713 0.054 1 0 DCAFRN CNC(=O)C1=NN2CCN(Cc3ccc(F)cc3)C(=O)C2C1=O ZINC000029129170 182553831 /nfs/dbraw/zinc/55/38/31/182553831.db2.gz ACWFVHXICOLDJC-UHFFFAOYSA-N 0 0 318.308 0.743 1 0 DCAFRN Nc1nc2c(nnn2Cc2ccccc2F)c(-n2cncn2)n1 ZINC000058603455 184124717 /nfs/dbraw/zinc/12/47/17/184124717.db2.gz VKUZVOQBVAZHER-UHFFFAOYSA-N 0 0 311.284 0.572 1 0 DCAFRN Cn1c2nc3n(c2c(=O)n(C)c1=O)CCN3C1CCCCC1 ZINC000095579454 185380699 /nfs/dbraw/zinc/38/06/99/185380699.db2.gz HRBBCJVEDBRVEG-UHFFFAOYSA-N 0 0 303.366 0.586 1 0 DCAFRN Nc1ccc(C(=O)OCC2=N[C@@H]3C=c4ccccc4=CC3=N2)cc1 ZINC000072136535 191046109 /nfs/dbraw/zinc/04/61/09/191046109.db2.gz UBWACURBJSXMEI-MRXNPFEDSA-N 0 0 317.348 0.922 1 0 DCAFRN COCCCNC(=O)Cn1ncn2c3ccsc3cc2c1=O ZINC000005108383 181204405 /nfs/dbraw/zinc/20/44/05/181204405.db2.gz IVGGGMWSNBNFFF-UHFFFAOYSA-N 0 0 320.374 0.863 1 0 DCAFRN CCNc1ncc(C(=O)N2Cc3nc(C)[nH]c(=O)c3C2)cn1 ZINC000092066895 193151778 /nfs/dbraw/zinc/15/17/78/193151778.db2.gz ZTHICBUFBCJEAP-UHFFFAOYSA-N 0 0 300.322 0.456 1 0 DCAFRN OC[C@@H]1O[C@H](Oc2cccc3ccccc32)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000012406259 181758115 /nfs/dbraw/zinc/75/81/15/181758115.db2.gz CVAOQMBKGUKOIZ-QRJUGERDSA-N 0 0 306.314 0.019 1 0 DCAFRN C[C@@H](NS(=O)(=O)N(C)C)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040412512 183062956 /nfs/dbraw/zinc/06/29/56/183062956.db2.gz RYLVEYRGUVPSIK-SSDOTTSWSA-N 0 0 311.367 0.119 1 0 DCAFRN CCCn1c2[nH]c(-n3cccn3)nc2c(=O)n(CCC)c1=O ZINC000040763191 183130477 /nfs/dbraw/zinc/13/04/77/183130477.db2.gz ATPZFUSNEMDJAE-UHFFFAOYSA-N 0 0 302.338 0.892 1 0 DCAFRN C[C@H](NC(=O)c1ncn2c1C(=O)NC[C@H]2C)C(=O)OC(C)(C)C ZINC000061922126 184195752 /nfs/dbraw/zinc/19/57/52/184195752.db2.gz XZORZCNKLZGJRY-BDAKNGLRSA-N 0 0 322.365 0.648 3 0 DCAFRN [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000095617800 571796564 /nfs/dbraw/zinc/79/65/64/571796564.db2.gz XMEUQXQNFRSXLF-SCDSUCTJSA-N 0 0 317.345 0.084 1 0 endogenous,in-man DCAFRN [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000095617802 571796693 /nfs/dbraw/zinc/79/66/93/571796693.db2.gz XMEUQXQNFRSXLF-VHRBIJSZSA-N 0 0 317.345 0.084 1 0 endogenous,in-man DCAFRN CO[C@]1(CO)NC(=O)/C(=C/c2c[nH]c3ccccc23)NC1=O ZINC000103036600 185430176 /nfs/dbraw/zinc/43/01/76/185430176.db2.gz QPYZUFUUNHUIIL-GIXCSOPHSA-N 0 0 301.302 0.090 1 0 DCAFRN CC(=O)c1ccc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000003893294 181052779 /nfs/dbraw/zinc/05/27/79/181052779.db2.gz WLWJGPRGNXZVKI-GFCCVEGCSA-N 0 0 311.359 0.571 3 0 DCAFRN O=C1C=C2C=C[C@@H](O)C[C@@]2([C@@]23C=C[C@@H](O)C[C@@H]2OC(=O)C3)O1 ZINC000005134841 181208006 /nfs/dbraw/zinc/20/80/06/181208006.db2.gz MNYIUJSJKZPDLL-ZTJZGAFRSA-N 0 0 304.298 0.152 1 0 DCAFRN OC[C@H]1O[C@H](n2cnc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@@H]1O ZINC000013542801 181859894 /nfs/dbraw/zinc/85/98/94/181859894.db2.gz XHSQDZXAVJRBMX-WYUUTHIRSA-N 0 0 319.144 0.955 1 0 DCAFRN CCC[C@@]1(C(=O)OC)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000020150391 182192397 /nfs/dbraw/zinc/19/23/97/182192397.db2.gz VKWUBLVZBOKIQT-XSUJLISDSA-N 0 0 320.345 0.867 1 0 DCAFRN C[C@]12C(=O)O[C@@H]3[C@H]4O[C@]45COC(=O)C=C5[C@@](C)(C=C[C@@H]1O)[C@@H]32 ZINC000049088203 183711871 /nfs/dbraw/zinc/71/18/71/183711871.db2.gz OAEPKMHZKLINLT-RFFMHTNFSA-N 0 0 304.298 0.106 1 0 DCAFRN COc1ccc(S(=O)(=O)c2c[nH]c3ncnn3c2=O)cc1 ZINC000013362911 395688576 /nfs/dbraw/zinc/68/85/76/395688576.db2.gz IPPBWYMUKUZWNG-UHFFFAOYSA-N 0 0 306.303 0.671 1 0 DCAFRN NC(=[NH2+])NCCC[C@H]1C(=O)N(C(=O)c2ccccc2)[C@@H]1C(=O)[O-] ZINC000013860489 581097261 /nfs/dbraw/zinc/09/72/61/581097261.db2.gz MRKOFZIYRYJJKV-MNOVXSKESA-N 0 0 318.333 0.002 1 0 DCAFRN CCCCCCNC(=O)n1cc(N2CCOCC2)c(=O)[nH]c1=O ZINC000095590624 185382159 /nfs/dbraw/zinc/38/21/59/185382159.db2.gz RGKUHRPLIWRTSV-UHFFFAOYSA-N 0 0 324.381 0.511 1 0 DCAFRN COC(=O)[C@H]1[C@@H](O)c2c(OC)ccc(OC)c2C[C@@H]1C(=O)OC ZINC000017256530 190643286 /nfs/dbraw/zinc/64/32/86/190643286.db2.gz RWZOQXAXPWATJV-FZZIBODNSA-N 0 0 324.329 0.872 1 0 DCAFRN NC(=O)[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(O)cc1 ZINC000084742196 192465117 /nfs/dbraw/zinc/46/51/17/192465117.db2.gz OOLHISNPFKVFKX-ZDUSSCGKSA-N 0 0 319.361 0.379 1 0 DCAFRN COc1ccc(S(=O)(=O)N2C(=O)N[C@H](OC)[C@H]2OC)cc1 ZINC000073296042 191300750 /nfs/dbraw/zinc/30/07/50/191300750.db2.gz GJXQYUODIZWAQU-GHMZBOCLSA-N 0 0 316.335 0.354 1 0 DCAFRN COC(=O)[C@@H]1ON2[C@@H]([C@@H]1C(=O)OC)C(C)(C)N(O)C2(C)C ZINC000005742348 181279098 /nfs/dbraw/zinc/27/90/98/181279098.db2.gz BYNJICXHRDPBEI-HLTSFMKQSA-N 0 0 302.327 0.153 1 0 DCAFRN CC1(C)O[C@H](CO)[C@H]([C@@H](O)[C@H](O)C2SCCCS2)O1 ZINC000005850146 181289667 /nfs/dbraw/zinc/28/96/67/181289667.db2.gz CSZFPFAJPJDJJD-XFWSIPNHSA-N 0 0 310.437 0.417 1 0 DCAFRN C[C@@H]1O[C@]2(O)[C@@H]3CCCN3C(=O)N(Cc3ccccc3)N2C1=O ZINC000005956068 181300659 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ZINC000040413244 183063099 /nfs/dbraw/zinc/06/30/99/183063099.db2.gz PTKXVGITVMMFDT-JOLIMNQDSA-N 0 0 315.366 0.909 1 0 DCAFRN COC(=O)CCCNC(=O)[C@H](Cc1ccccc1)NC(C)=O ZINC000040465209 183072082 /nfs/dbraw/zinc/07/20/82/183072082.db2.gz LPLKBBXCOQWELN-AWEZNQCLSA-N 0 0 306.362 0.803 1 0 DCAFRN CCOc1c(Br)cnc2c1c(=O)[nH]c(=O)n2C ZINC000026421431 517724088 /nfs/dbraw/zinc/72/40/88/517724088.db2.gz LVHMVJMRBMOABA-UHFFFAOYSA-N 0 0 300.112 0.783 2 0 DCAFRN C[C@H](O)C(NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388575 571810809 /nfs/dbraw/zinc/81/08/09/571810809.db2.gz RKBHGGFPKKMJSV-GZMMTYOYSA-N 0 0 305.334 0.820 1 0 endogenous,in-vitro DCAFRN CCOC(=O)[C@H]1C(=O)C(=O)N[C@@]12CCOc1ccc(F)cc12 ZINC000013820652 581096058 /nfs/dbraw/zinc/09/60/58/581096058.db2.gz XVQHCPUZEQPNIW-IAQYHMDHSA-N 0 0 307.277 0.682 1 0 DCAFRN O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000095617737 185382753 /nfs/dbraw/zinc/38/27/53/185382753.db2.gz PMCORMXOLUUGHL-BPNCWPANSA-N 0 0 317.345 0.003 1 0 endogenous,in-man DCAFRN O=C(NC1CCCCC1)[C@H](O)[C@H](O)C(=O)NC1CCCCC1 ZINC000012437143 190636835 /nfs/dbraw/zinc/63/68/35/190636835.db2.gz SDIXVJXQBKEXAI-OKILXGFUSA-N 0 0 312.410 0.606 1 0 DCAFRN Cc1ccc([C@@H]2CNN=C2S(=O)(=O)CC2=NCCO2)cc1 ZINC000072118664 191039153 /nfs/dbraw/zinc/03/91/53/191039153.db2.gz OERCZCUJMZOMMN-LBPRGKRZSA-N 0 0 307.375 0.839 1 0 DCAFRN CC(=O)N[C@H]1c2ccccc2N(CCN2CCOCC2)C1=O ZINC000072136251 191045904 /nfs/dbraw/zinc/04/59/04/191045904.db2.gz DFMVQXKYJIFTGB-HNNXBMFYSA-N 0 0 303.362 0.543 1 0 DCAFRN CNc1ncnc2c1ncn2[C@@H]1C=C[C@H](COS(N)(=O)=O)C1 ZINC000001639434 180882077 /nfs/dbraw/zinc/88/20/77/180882077.db2.gz SCNCCIPFHLYYBM-DTWKUNHWSA-N 0 0 324.366 0.205 1 0 DCAFRN O=c1[nH]nc(Cc2ccccc2)n1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000001857969 180899347 /nfs/dbraw/zinc/89/93/47/180899347.db2.gz GSTNNBSMXDUVBT-STQMWFEESA-N 0 0 324.340 0.749 1 0 DCAFRN COC(=O)[C@@H]1C[C@H](C(=O)[O-])[NH2+][C@H]1[C@H](CC(C)C)NC(C)=O ZINC000005962782 181301489 /nfs/dbraw/zinc/30/14/89/181301489.db2.gz OXAVBPLKPVSWSQ-WRWGMCAJSA-N 0 0 300.355 0.142 1 0 in-vitro DCAFRN CC(=O)N[C@H](Cc1ccccc1)C(=O)NC/C=C/S(C)(=O)=O ZINC000026013164 182428579 /nfs/dbraw/zinc/42/85/79/182428579.db2.gz BSAKAFIUGPKKHJ-OAUONFCTSA-N 0 0 324.402 0.408 1 0 DCAFRN CCC(CC)O[C@@H]1C=C([P@@](=O)([O-])O)C[C@H]([NH3+])[C@H]1NC(C)=O ZINC000038540546 183002096 /nfs/dbraw/zinc/00/20/96/183002096.db2.gz MSIIIHISTLWEPM-YNEHKIRRSA-N 0 0 320.326 0.858 1 0 in-vivo DCAFRN COC(=O)CC(N)(CC(=O)OC)C(=O)OCc1ccccc1 ZINC000042920326 183318136 /nfs/dbraw/zinc/31/81/36/183318136.db2.gz DJQPFSNRSCABSF-UHFFFAOYSA-N 0 0 309.318 0.554 1 0 DCAFRN CCCCn1nc(-c2nccs2)nc2c(=O)n(C)c(=O)nc1-2 ZINC000043009915 183327754 /nfs/dbraw/zinc/32/77/54/183327754.db2.gz XJPHETUDAMHBCJ-UHFFFAOYSA-N 0 0 318.362 0.760 1 0 DCAFRN COc1cc(O)c2c(c1O)[C@@H](O)[C@@H](CC(C)=O)[C@@H](CO)C2=O ZINC000058590569 184124178 /nfs/dbraw/zinc/12/41/78/184124178.db2.gz WUEWJCUSVRCGFI-DAROEXNTSA-N 0 0 310.302 0.540 1 0 DCAFRN C[C@H](NC(=O)c1ncn2c1C(=O)NC[C@@H]2C)C(=O)OC(C)(C)C ZINC000061922121 184195670 /nfs/dbraw/zinc/19/56/70/184195670.db2.gz XZORZCNKLZGJRY-IUCAKERBSA-N 0 0 322.365 0.648 3 0 DCAFRN C[C@H](O[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O)[C@@H]1O[C@@]2(C)CCC[C@@H]1O2 ZINC000061945008 184197989 /nfs/dbraw/zinc/19/79/89/184197989.db2.gz CRDTYOQQNXWUKU-JKVVLSROSA-N 0 0 302.367 0.932 1 0 DCAFRN OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1cccc2ccc(Cl)nc21 ZINC000064548751 184299832 /nfs/dbraw/zinc/29/98/32/184299832.db2.gz XHLZIDPVPGGMQE-TYNCELHUSA-N 0 0 308.765 0.787 1 0 DCAFRN COC(=O)CCC(=O)N1CCC(NC(=O)c2ccc[nH]2)CC1 ZINC000363663256 262126591 /nfs/dbraw/zinc/12/65/91/262126591.db2.gz SCRRLCDBDRKHLE-UHFFFAOYSA-N 0 0 307.350 0.689 1 0 DCAFRN CN1C(=O)[C@@H](O)[C@](O)(c2ccccc2)[C@@H]1[C@H](O)c1ccccc1 ZINC000095099414 560062461 /nfs/dbraw/zinc/06/24/61/560062461.db2.gz WZPIYCQCEDMSNH-HPFXQQBRSA-N 0 0 313.353 0.809 1 0 biogenic,in-vitro DCAFRN CC(=O)N[C@H]1[C@H]([N@H+](C)C2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N ZINC000014944907 581098693 /nfs/dbraw/zinc/09/86/93/581098693.db2.gz CJRHXCLZYDLFTK-RRFJBIMHSA-N 0 0 309.410 0.866 1 0 DCAFRN CCOC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)OCC)c(C)[n+]2[O-] ZINC000096911055 185390986 /nfs/dbraw/zinc/39/09/86/185390986.db2.gz ZERUWZRSJAKKSC-UHFFFAOYSA-N 0 0 320.301 0.768 1 0 DCAFRN Nc1ccc(C(=O)OCC2=N[C@H]3C=c4ccccc4=CC3=N2)cc1 ZINC000072136536 191046961 /nfs/dbraw/zinc/04/69/61/191046961.db2.gz UBWACURBJSXMEI-INIZCTEOSA-N 0 0 317.348 0.922 1 0 DCAFRN CCOC(=O)N[C@@H]1[C@H](CC(=O)OC)O[C@H]2OC(C)(C)O[C@@H]12 ZINC000005808413 181285894 /nfs/dbraw/zinc/28/58/94/181285894.db2.gz SCGFFFTVOLVLRJ-VFRUTBLMSA-N 0 0 303.311 0.541 1 0 DCAFRN CC(C)Nc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)S1 ZINC000027620641 182482477 /nfs/dbraw/zinc/48/24/77/182482477.db2.gz ZGFIJNDJAMIYRB-HLTSFMKQSA-N 0 0 324.410 0.586 1 0 DCAFRN C[NH+](C)CC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)[O-] ZINC000043020242 183329036 /nfs/dbraw/zinc/32/90/36/183329036.db2.gz YGIKKYHERJSWGG-OLZOCXBDSA-N 0 0 319.361 0.032 1 0 DCAFRN OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1cccc2c(Cl)ccnc12 ZINC000059149026 184135066 /nfs/dbraw/zinc/13/50/66/184135066.db2.gz RULTZSPXXVPACP-VNHYZAJKSA-N 0 0 308.765 0.787 1 0 DCAFRN [NH3+][C@H](Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100386890 571806324 /nfs/dbraw/zinc/80/63/24/571806324.db2.gz MRGPFLFUFMHRRB-GFCCVEGCSA-N 0 0 318.333 0.629 1 0 endogenous,in-vitro DCAFRN O=c1[nH]c(=O)n([C@H]2C=C[C@@H](O)C2)cc1I ZINC000095572002 185380535 /nfs/dbraw/zinc/38/05/35/185380535.db2.gz BJENWHCJDIMOJQ-NTSWFWBYSA-N 0 0 320.086 0.003 1 0 DCAFRN O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1nncs1 ZINC000004268710 181090263 /nfs/dbraw/zinc/09/02/63/181090263.db2.gz SVMRWIPMKGVEKH-MBLNEYKQSA-N 0 0 304.331 0.284 1 0 DCAFRN NC(=O)c1noc(-c2cc(F)c(N3CCOCC3)c(F)c2)n1 ZINC000073280744 191299653 /nfs/dbraw/zinc/29/96/53/191299653.db2.gz GPCHRNONAWLNAZ-UHFFFAOYSA-N 0 0 310.260 0.950 1 0 DCAFRN CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1NC(C)=O ZINC000014418987 181951074 /nfs/dbraw/zinc/95/10/74/181951074.db2.gz XCDVOAZVARITEI-OSLXHZNNSA-N 0 0 323.345 0.338 1 0 DCAFRN CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1c[nH]cn1 ZINC000015962116 182026305 /nfs/dbraw/zinc/02/63/05/182026305.db2.gz HXKZNSSLOJRSBF-UHFFFAOYSA-N 0 0 314.411 0.869 3 0 DCAFRN CCOc1ccc(NC(=O)c2c(N)n(C)c(=O)[nH]c2=O)cc1 ZINC000015952725 182026528 /nfs/dbraw/zinc/02/65/28/182026528.db2.gz SYUXFZRTUQCCPQ-UHFFFAOYSA-N 0 0 304.306 0.307 3 0 DCAFRN CCOC(=O)CN1C(=O)C(=O)N(Cc2ccccc2C)C1=O ZINC000038982497 183013491 /nfs/dbraw/zinc/01/34/91/183013491.db2.gz GSIJQHRBRXRQHM-UHFFFAOYSA-N 0 0 304.302 0.849 1 0 DCAFRN CCn1nc(-c2ccc(C)s2)nc2c(=O)n(C)c(=O)nc1-2 ZINC000042920496 183317983 /nfs/dbraw/zinc/31/79/83/183317983.db2.gz DCZKRICJUYYPQG-UHFFFAOYSA-N 0 0 303.347 0.894 1 0 DCAFRN [NH3+][C@@H](Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000069487668 574416129 /nfs/dbraw/zinc/41/61/29/574416129.db2.gz OMZMXHWXRPTXMS-LBPRGKRZSA-N 0 0 302.334 0.924 1 0 endogenous,in-vitro DCAFRN NC(=O)N1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000073157545 191286021 /nfs/dbraw/zinc/28/60/21/191286021.db2.gz CKNUHLNSUFJOGT-UHFFFAOYSA-N 0 0 324.768 0.938 1 0 DCAFRN COc1cc2c(cc1Cl)NC(N[C@H](C)CO)=NS2(=O)=O ZINC000073199175 191291004 /nfs/dbraw/zinc/29/10/04/191291004.db2.gz AEVJNSJUOFUSKL-ZCFIWIBFSA-N 0 0 319.770 0.789 1 0 DCAFRN OC[C@@H]1O[C@@H](c2scc3c2[nH]cnc3=S)[C@@H](O)[C@@H]1O ZINC000006499840 181346644 /nfs/dbraw/zinc/34/66/44/181346644.db2.gz WNIQCHQWBKTBCU-DHJWIAQBSA-N 0 0 300.361 0.508 1 0 DCAFRN CS(=O)(=O)N1CCC(n2nnc3cnc4[nH]ccc4c32)CC1 ZINC000096271466 193607920 /nfs/dbraw/zinc/60/79/20/193607920.db2.gz SAKCDYZVSDEMRX-UHFFFAOYSA-N 0 0 320.378 0.904 1 0 DCAFRN Cc1cccc(NC(=O)CNC(=O)CN2CCN(C)CC2)c1C ZINC000022795083 182334865 /nfs/dbraw/zinc/33/48/65/182334865.db2.gz WMGSACSJBVGBAI-UHFFFAOYSA-N 0 0 318.421 0.606 3 0 DCAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(C[NH3+])cc3)C[C@H]12 ZINC000026277301 182435830 /nfs/dbraw/zinc/43/58/30/182435830.db2.gz CWIVYNPPLQJFOL-BZHVJNSISA-N 0 0 302.330 0.553 1 0 DCAFRN CC(=O)n1cc(F)c(=O)n([C@H]2OC(=O)c3ccccc32)c1=O ZINC000028229629 182514000 /nfs/dbraw/zinc/51/40/00/182514000.db2.gz OJKTVZGMKGFTBH-LBPRGKRZSA-N 0 0 304.233 0.527 1 0 DCAFRN Nc1nc2c(nnn2Cc2ccccc2F)c(-c2cn[nH]n2)n1 ZINC000040877183 183145413 /nfs/dbraw/zinc/14/54/13/183145413.db2.gz WCWZDKZUOSZJPV-UHFFFAOYSA-N 0 0 311.284 0.776 1 0 DCAFRN Nc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C[C@@H]32)cc1 ZINC000058669132 184126127 /nfs/dbraw/zinc/12/61/27/184126127.db2.gz OYWPHBXBTYXLIT-LEYGVYNDSA-N 0 0 323.352 0.967 1 0 DCAFRN CCCS(=O)(=O)N1C[C@H]2COC[C@@]2(CN2CCOCC2)C1 ZINC000299842444 257103466 /nfs/dbraw/zinc/10/34/66/257103466.db2.gz GJSPSWMZXWEDOQ-UONOGXRCSA-N 0 0 318.439 0.007 1 0 DCAFRN CC1=CC[C@@H](C(C)(C)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1 ZINC000014588945 571714291 /nfs/dbraw/zinc/71/42/91/571714291.db2.gz NZNWCYFBFHHMLM-QLKXBERHSA-N 0 0 316.394 0.328 1 0 endogenous,in-man DCAFRN O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H]2C[C@@](O)(C[C@H]1O)C(=O)O2 ZINC000095617915 571796713 /nfs/dbraw/zinc/79/67/13/571796713.db2.gz PZLNXMHSYFPCAE-OTCYKTEZSA-N 0 0 320.297 0.128 1 0 endogenous,in-man DCAFRN C[C@H](O)[C@@H]([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388397 571810619 /nfs/dbraw/zinc/81/06/19/571810619.db2.gz XIMIJWQTRCZZSH-ISVAXAHUSA-N 0 0 305.334 0.820 1 0 endogenous,in-vitro DCAFRN CN1CCN(C(=O)C2=NO[C@@]3(C2)c2ccccc2NC3=O)CC1 ZINC000095570826 185380493 /nfs/dbraw/zinc/38/04/93/185380493.db2.gz DFBXPIDFXALZJA-INIZCTEOSA-N 0 0 314.345 0.384 3 0 DCAFRN Cn1c(NCCc2ccccn2)nc2c1c(=O)n(C)c(=O)n2C ZINC000082157374 185173961 /nfs/dbraw/zinc/17/39/61/185173961.db2.gz CGCZBTMVCJBVGK-UHFFFAOYSA-N 0 0 314.349 0.020 1 0 DCAFRN Cc1cccc(Sc2c(C)c(=O)[nH]c(=O)n2OCCO)c1 ZINC000103189057 185437590 /nfs/dbraw/zinc/43/75/90/185437590.db2.gz VKJDTXJSLRSFEW-UHFFFAOYSA-N 0 0 308.359 0.726 1 0 DCAFRN COCCNC(=O)CCCn1c(=O)[nH]c2ccsc2c1=O ZINC000002601728 180938770 /nfs/dbraw/zinc/93/87/70/180938770.db2.gz SBQQIDQOYARONJ-UHFFFAOYSA-N 0 0 311.363 0.294 1 0 DCAFRN COC(=O)[C@@H]1C(=O)O[C@@H](c2ccc(OC)cc2)[C@@H]1C(=O)OC ZINC000006411493 181338967 /nfs/dbraw/zinc/33/89/67/181338967.db2.gz FGVSVWWUVOUBPM-UTUOFQBUSA-N 0 0 308.286 0.872 1 0 DCAFRN OC[C@@H]1O[C@H](c2scc3c2[nH]cnc3=S)[C@@H](O)[C@@H]1O ZINC000006499836 181346878 /nfs/dbraw/zinc/34/68/78/181346878.db2.gz WNIQCHQWBKTBCU-VHKYIWFCSA-N 0 0 300.361 0.508 1 0 DCAFRN CCN1CCN(C(=O)[C@H](C)n2ncn3cccc3c2=O)CC1 ZINC000020467247 182220725 /nfs/dbraw/zinc/22/07/25/182220725.db2.gz GTMMDLSAIVODAT-LBPRGKRZSA-N 0 0 303.366 0.221 1 0 DCAFRN O=C([O-])CCNC(=O)CCC(=O)Nc1ccc2c(c1)C[NH2+]C2 ZINC000028456314 182524017 /nfs/dbraw/zinc/52/40/17/182524017.db2.gz UCKMCHCSOYXGOJ-UHFFFAOYSA-N 0 0 305.334 0.599 1 0 DCAFRN Nc1ncc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cn1 ZINC000008600364 662963698 /nfs/dbraw/zinc/96/36/98/662963698.db2.gz GIUZLOGNYMPGSY-UHFFFAOYSA-N 0 0 319.390 0.570 1 0 DCAFRN C[C@H]1COc2cccc(N3CCC[C@H]3CO)c2S(=O)(=O)N1 ZINC000095571092 185380381 /nfs/dbraw/zinc/38/03/81/185380381.db2.gz ICNFFXZSOQOAPP-QWRGUYRKSA-N 0 0 312.391 0.707 3 0 DCAFRN Cn1nc(CC(=O)Nc2nccc(=O)[nH]2)c2ccccc2c1=O ZINC000096930074 185392285 /nfs/dbraw/zinc/39/22/85/185392285.db2.gz WNZDTCBAKPBZQK-UHFFFAOYSA-N 0 0 311.301 0.610 1 0 DCAFRN C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](O)[C@@H](O)C(=O)O1 ZINC000169345664 197744791 /nfs/dbraw/zinc/74/47/91/197744791.db2.gz ZACUXJNBMSDSMR-IRJVCSGZSA-N 0 0 314.378 0.128 1 0 DCAFRN COC(=O)[C@@H](Cc1ccccc1)N1C[C@@H](CO)O[C@H](OC)C1 ZINC000072142337 191050099 /nfs/dbraw/zinc/05/00/99/191050099.db2.gz UUJXYYVBGKIOGU-ZNMIVQPWSA-N 0 0 309.362 0.436 1 0 DCAFRN CC1(C)O[C@@H]2[C@@H]3OC(C)(C)OC[C@H]3O[C@@]2([C@H](O)CCO)O1 ZINC000005963766 181301775 /nfs/dbraw/zinc/30/17/75/181301775.db2.gz LMYGIECOUAXPCD-GIBVNIFISA-N 0 0 304.339 0.128 1 0 DCAFRN C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@@H](O)[C@@H](O)C(=O)O1 ZINC000195280034 201372522 /nfs/dbraw/zinc/37/25/22/201372522.db2.gz ZACUXJNBMSDSMR-TWACRHLTSA-N 0 0 314.378 0.128 1 0 DCAFRN CC(C)(C)N1C(=O)[C@@H]2CC[C@@H]3C(=O)C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2C1=O ZINC000007998735 181517417 /nfs/dbraw/zinc/51/74/17/181517417.db2.gz MTSVMLMUKIIFQW-IOJHDDLYSA-N 0 0 309.362 0.107 1 0 DCAFRN CC(=O)O[C@@H]1CC[C@H](OC(C)=O)c2c1[n+]([O-])c(C)c(C)[n+]2[O-] ZINC000018270515 182101328 /nfs/dbraw/zinc/10/13/28/182101328.db2.gz QEEXHRMUJIKBIG-TXEJJXNPSA-N 0 0 310.306 0.572 1 0 DCAFRN CC(C)C[C@H](NC(=O)c1ccccn1)C(=O)N[C@H]1COCC1=O ZINC000029569459 182571384 /nfs/dbraw/zinc/57/13/84/182571384.db2.gz JASSAEDBUBHRMI-STQMWFEESA-N 0 0 319.361 0.310 1 0 DCAFRN COC(=O)c1n[nH]c(-n2cc(-c3ccc(OC)cc3)nn2)n1 ZINC000040762291 183130456 /nfs/dbraw/zinc/13/04/56/183130456.db2.gz WOXCGDFAMKUCHH-UHFFFAOYSA-N 0 0 300.278 0.848 1 0 DCAFRN C[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)C[C@@H]1O)[C@@H]1O[C@@]2(C)CCC[C@@H]1O2 ZINC000061945010 184198163 /nfs/dbraw/zinc/19/81/63/184198163.db2.gz CRDTYOQQNXWUKU-MNOXRZQMSA-N 0 0 302.367 0.932 1 0 DCAFRN O=C(Nc1ccccc1O)c1nc[nH]c1C(=O)N1CCOCC1 ZINC000096910866 185390966 /nfs/dbraw/zinc/39/09/66/185390966.db2.gz QIMMPHXQNFYTPK-UHFFFAOYSA-N 0 0 316.317 0.840 1 0 DCAFRN CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccccc1 ZINC000169353631 197745134 /nfs/dbraw/zinc/74/51/34/197745134.db2.gz HLRHJZJMKXFFTI-NEPJUHHUSA-N 0 0 303.318 0.529 1 0 DCAFRN O=C(NCN1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1nncs1 ZINC000003628169 181043055 /nfs/dbraw/zinc/04/30/55/181043055.db2.gz IVHYUQDKEMZHSK-OJOKCITNSA-N 0 0 319.346 0.424 1 0 DCAFRN CC1(C)O[C@@H]([C@H](O)CO)[C@H](O)[C@@H](C2SCCCS2)O1 ZINC000005925131 181296565 /nfs/dbraw/zinc/29/65/65/181296565.db2.gz IKGFMIIHNKJQTL-KATARQTJSA-N 0 0 310.437 0.417 1 0 DCAFRN C[C@@H](CC(=O)[O-])NC(=O)CCC(=O)Nc1ccc(C(N)=[NH2+])cc1 ZINC000013741887 181887245 /nfs/dbraw/zinc/88/72/45/181887245.db2.gz CJHDDXZTEOGYGR-VIFPVBQESA-N 0 0 320.349 0.669 1 0 DCAFRN COCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000026376410 182438434 /nfs/dbraw/zinc/43/84/34/182438434.db2.gz LGMOCBYVQVWKKA-LLVKDONJSA-N 0 0 302.286 0.404 1 0 DCAFRN Cn1nnc2c1[C@H](COCC1CC1)CN(C(=O)[C@H]1CCCO1)C2 ZINC000096068830 257136299 /nfs/dbraw/zinc/13/62/99/257136299.db2.gz PXBMZDOMLGDFCT-GXTWGEPZSA-N 0 0 320.393 0.847 1 0 DCAFRN [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000095617801 571796663 /nfs/dbraw/zinc/79/66/63/571796663.db2.gz XMEUQXQNFRSXLF-MPKXVKKWSA-N 0 0 317.345 0.084 1 0 endogenous,in-man DCAFRN C[C@@H](O)C(NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388579 571811139 /nfs/dbraw/zinc/81/11/39/571811139.db2.gz RKBHGGFPKKMJSV-KCJUWKMLSA-N 0 0 305.334 0.820 1 0 endogenous,in-vitro DCAFRN NS(=O)(=O)c1ccc(CCNc2nc(F)nc(F)n2)cc1 ZINC000096940377 185393320 /nfs/dbraw/zinc/39/33/20/185393320.db2.gz OUNVQDGTNYDRFN-UHFFFAOYSA-N 0 0 315.305 0.452 1 0 DCAFRN COc1nc2ccc(Cl)cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000032139434 190658080 /nfs/dbraw/zinc/65/80/80/190658080.db2.gz YOEIUHOKZLEDCJ-DDHJBXDOSA-N 0 0 314.725 0.310 1 0 DCAFRN COCO[C@@H]1C[C@H]2C(=O)N(COC)c3ccccc3C(=O)N2C1 ZINC000003597053 181038647 /nfs/dbraw/zinc/03/86/47/181038647.db2.gz RSFBCVFKGLKMPV-RISCZKNCSA-N 0 0 320.345 0.841 1 0 DCAFRN CC(=O)c1ccc(OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000003893295 181052726 /nfs/dbraw/zinc/05/27/26/181052726.db2.gz WLWJGPRGNXZVKI-LBPRGKRZSA-N 0 0 311.359 0.571 3 0 DCAFRN CC(C)=CCNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000016922570 182064787 /nfs/dbraw/zinc/06/47/87/182064787.db2.gz RQJJSCGVSYFLOS-QJPTWQEYSA-N 0 0 319.365 0.845 1 0 DCAFRN CC1(C)[C@H]2CC[C@]1(C)[C@@H](NC(=O)COCCOCC(N)=O)C2 ZINC000017221086 182080457 /nfs/dbraw/zinc/08/04/57/182080457.db2.gz IRNKFZWRARRMNB-MQIPJXDCSA-N 0 0 312.410 0.836 1 0 DCAFRN COc1ccc(NC(C)=O)cc1CNC(=O)CN1CCOCC1 ZINC000019229528 182109223 /nfs/dbraw/zinc/10/92/23/182109223.db2.gz SYBCUOXUTNMRLI-UHFFFAOYSA-N 0 0 321.377 0.602 3 0 DCAFRN CC[C@H](C)c1cn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O ZINC000027873633 182494304 /nfs/dbraw/zinc/49/43/04/182494304.db2.gz XHYDFBYSTTYMHM-AYHFEMFVSA-N 0 0 300.380 0.407 1 0 DCAFRN Cc1c(F)c(N2CC[C@@H]([NH3+])C2)[nH]c2ncc(C(=O)[O-])c(=O)c1-2 ZINC000038927016 183012665 /nfs/dbraw/zinc/01/26/65/183012665.db2.gz DKDZXPOLPBFKGD-SSDOTTSWSA-N 0 0 306.297 0.606 1 0 DCAFRN COC(=O)[C@@]1(O)C(Cl)=C[C@H]2Oc3cccc(O)c3C(=O)[C@@H]21 ZINC000040587690 183105940 /nfs/dbraw/zinc/10/59/40/183105940.db2.gz JYCCBDSKURVFFQ-XPLICSAQSA-N 0 0 310.689 0.993 1 0 in-vitro DCAFRN Cn1nnc2c1[C@@H](COCC1CC1)CN(C(=O)[C@H]1CCCO1)C2 ZINC000096068829 257136638 /nfs/dbraw/zinc/13/66/38/257136638.db2.gz PXBMZDOMLGDFCT-TZMCWYRMSA-N 0 0 320.393 0.847 1 0 DCAFRN CC(=O)[C@H]1[C@@H](c2cccnc2)NC(=O)N[C@]1(O)C(F)(F)F ZINC000004003401 278237947 /nfs/dbraw/zinc/23/79/47/278237947.db2.gz BIEHCHUXQPTPAS-IQJOONFLSA-N 0 0 303.240 0.892 1 0 DCAFRN CC(C)=CCC/C(C)=C\CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120460 571731920 /nfs/dbraw/zinc/73/19/20/571731920.db2.gz RMMXLHZEVYNSJO-XRIPDKJQSA-N 0 0 316.394 0.496 1 0 endogenous,in-man DCAFRN CC(C)=CCC[C@@H](C(=O)[O-])[C@@H]1CN(C[C@H](O)CCO)C(=[NH2+])N1 ZINC000096915258 185391559 /nfs/dbraw/zinc/39/15/59/185391559.db2.gz YBDFOLPJANBFKD-UPJWGTAASA-N 0 0 313.398 0.385 1 0 DCAFRN CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12 ZINC000082148889 192361423 /nfs/dbraw/zinc/36/14/23/192361423.db2.gz KXLDWUJWFIZREZ-KNJXUWEQSA-N 0 0 310.329 0.555 1 0 DCAFRN CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccccc1 ZINC000169353630 197745256 /nfs/dbraw/zinc/74/52/56/197745256.db2.gz HLRHJZJMKXFFTI-RYUDHWBXSA-N 0 0 303.318 0.529 1 0 DCAFRN COc1cc(-c2nc3nc(N)nc(N)c3[nH]2)cc(OC)c1O ZINC000005888631 181292846 /nfs/dbraw/zinc/29/28/46/181292846.db2.gz TWOVCAQBEASXFN-UHFFFAOYSA-N 0 0 302.294 0.907 1 0 DCAFRN CC1(C)O[C@@H]2CO[C@@]3([C@@H](O)CCO)OC(C)(C)O[C@H]3[C@H]2O1 ZINC000005925017 181296288 /nfs/dbraw/zinc/29/62/88/181296288.db2.gz NQRQVLKEFOWEFJ-SEKJGCFDSA-N 0 0 304.339 0.128 1 0 DCAFRN CC(=O)n1cc(F)c(=O)n([C@@H]2OC(=O)c3ccccc32)c1=O ZINC000028229625 182514160 /nfs/dbraw/zinc/51/41/60/182514160.db2.gz OJKTVZGMKGFTBH-GFCCVEGCSA-N 0 0 304.233 0.527 1 0 DCAFRN CCc1cc(=O)oc2cc(O[C@H]3OC[C@H](O)[C@H](O)[C@H]3O)ccc12 ZINC000029412465 182564429 /nfs/dbraw/zinc/56/44/29/182564429.db2.gz AGHFZUQUJSGFNJ-DANNLKNASA-N 0 0 322.313 0.173 1 0 DCAFRN COc1cc(/C=C2\SC(=O)N(CC(N)=O)C2=O)ccc1O ZINC000040939657 183150114 /nfs/dbraw/zinc/15/01/14/183150114.db2.gz DCIROTGVPPLGDU-YHYXMXQVSA-N 0 0 308.315 0.922 1 0 DCAFRN NC(=[NH2+])NCCC[C@H]1C(=O)N(C(=O)c2cccs2)[C@@H]1C(=O)[O-] ZINC000013860490 581097200 /nfs/dbraw/zinc/09/72/00/581097200.db2.gz CQOOFDORTITLOU-APPZFPTMSA-N 0 0 324.362 0.063 1 0 DCAFRN CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)[O-])O[C@H]1C[NH2+]Cc1ccccc1 ZINC000095581487 185380957 /nfs/dbraw/zinc/38/09/57/185380957.db2.gz QEPPALFGXGERAA-AEGPPILISA-N 0 0 320.345 0.009 1 0 DCAFRN CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCc1ccccc1 ZINC000096917875 185391354 /nfs/dbraw/zinc/39/13/54/185391354.db2.gz JZQDODPYLJNGAI-HNNXBMFYSA-N 0 0 322.405 0.231 1 0 DCAFRN CCOC(=O)[C@@H]1C(=O)NC(=N)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000169353584 197744933 /nfs/dbraw/zinc/74/49/33/197744933.db2.gz WNOJQEUKDUICCC-NWDGAFQWSA-N 0 0 321.333 0.369 1 0 DCAFRN Nc1nc2nc(C(=O)NCCc3cccs3)cnc2c(=O)[nH]1 ZINC000084688603 192455817 /nfs/dbraw/zinc/45/58/17/192455817.db2.gz QUMXUWOZWVBTLE-UHFFFAOYSA-N 0 0 316.346 0.329 1 0 DCAFRN CC[C@]1(C)NN=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2N1 ZINC000005812384 181285892 /nfs/dbraw/zinc/28/58/92/181285892.db2.gz HDTHTJIUIXVILS-SAAWKEMMSA-N 0 0 318.402 0.555 1 0 DCAFRN Cn1c2[nH]c(-c3ccc(Cl)cc3N)nc2c(=O)n(C)c1=O ZINC000026016222 182428693 /nfs/dbraw/zinc/42/86/93/182428693.db2.gz AHWULPFNBGPTJA-UHFFFAOYSA-N 0 0 305.725 0.863 1 0 DCAFRN CO[C@H]1N([C@@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Cl ZINC000027106603 182462795 /nfs/dbraw/zinc/46/27/95/182462795.db2.gz SHSXDBAUEKBHQZ-GUNWFTTRSA-N 0 0 310.709 0.158 1 0 DCAFRN CC(C)(C)c1cn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O ZINC000027876591 182495183 /nfs/dbraw/zinc/49/51/83/182495183.db2.gz LLAYHABBEHJNRR-OPRDCNLKSA-N 0 0 300.380 0.191 1 0 DCAFRN CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000028770323 182538766 /nfs/dbraw/zinc/53/87/66/182538766.db2.gz NNHNQFZGCYZOLX-DJLDLDEBSA-N 0 0 324.255 0.240 1 0 DCAFRN O=c1[nH]c2cc(I)c[n+]([O-])c2[nH]c1=O ZINC000101494597 193815220 /nfs/dbraw/zinc/81/52/20/193815220.db2.gz GYLZMIIEQMPGHI-UHFFFAOYSA-N 0 0 305.031 0.279 1 0 DCAFRN CC(C)[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)[P@@](=O)([O-])O ZINC000066074640 184386737 /nfs/dbraw/zinc/38/67/37/184386737.db2.gz QDAZTQKITKVCOA-YPMHNXCESA-N 0 0 300.295 0.832 1 0 DCAFRN C[C@@]12C(=O)N([C@H](CCCC[NH3+])C(=O)[O-])C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1 ZINC000036422663 560086638 /nfs/dbraw/zinc/08/66/38/560086638.db2.gz ARYRWLFTNUTIFR-KMNLGZCLSA-N 0 0 324.377 0.511 1 0 biogenic,in-vitro DCAFRN [NH3+][C@@H](Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100386894 574417751 /nfs/dbraw/zinc/41/77/51/574417751.db2.gz MRGPFLFUFMHRRB-LBPRGKRZSA-N 0 0 318.333 0.629 1 0 endogenous,in-vitro DCAFRN NC(=O)CC(NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388455 574418303 /nfs/dbraw/zinc/41/83/03/574418303.db2.gz NOFCVAPHBXJKGD-JTQLQIEISA-N 0 0 318.333 0.314 1 0 endogenous,in-vitro DCAFRN NC(=O)CC(NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388452 574418305 /nfs/dbraw/zinc/41/83/05/574418305.db2.gz NOFCVAPHBXJKGD-SNVBAGLBSA-N 0 0 318.333 0.314 1 0 endogenous,in-vitro DCAFRN CCn1cc(C2N=NC(=S)N2N)c(=O)c2ccc(C)nc21 ZINC000072180486 191071959 /nfs/dbraw/zinc/07/19/59/191071959.db2.gz SIPWJUZGSUTBOI-UHFFFAOYSA-N 0 0 302.363 0.986 1 0 DCAFRN CN1C(=O)c2ccc(Br)cc2[C@]2(CC(=O)N2)C1=O ZINC000000016470 180670059 /nfs/dbraw/zinc/67/00/59/180670059.db2.gz PKKKVZOAHREQOO-GFCCVEGCSA-N 0 0 309.119 0.777 1 0 DCAFRN COC(=O)CCC(=O)CNC(=O)[C@@H](CC(C)C)NC(C)=O ZINC000040421250 183064317 /nfs/dbraw/zinc/06/43/17/183064317.db2.gz CFIYXBZHTGQXOS-GFCCVEGCSA-N 0 0 300.355 0.176 1 0 DCAFRN C[C@H]1CN(S(C)(=O)=O)C[C@]12CCN(Cc1cccnc1)C2=O ZINC000299843704 340531734 /nfs/dbraw/zinc/53/17/34/340531734.db2.gz WUGWWSDMKKVONR-SWLSCSKDSA-N 0 0 323.418 0.712 1 0 DCAFRN [NH3+][C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000050027772 571769097 /nfs/dbraw/zinc/76/90/97/571769097.db2.gz OHUXOEXBXPZKPT-OLZOCXBDSA-N 0 0 302.334 0.092 1 0 endogenous,in-man DCAFRN C[C@H](O)[C@H]([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388403 571810557 /nfs/dbraw/zinc/81/05/57/571810557.db2.gz XIMIJWQTRCZZSH-SDBXPKJASA-N 0 0 305.334 0.820 1 0 endogenous,in-vitro DCAFRN O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000100771074 574418518 /nfs/dbraw/zinc/41/85/18/574418518.db2.gz PMCORMXOLUUGHL-HONMWMINSA-N 0 0 317.345 0.003 1 0 endogenous,in-vitro DCAFRN NS(=O)(=O)c1ccc(CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)cc1 ZINC000096910275 185390945 /nfs/dbraw/zinc/39/09/45/185390945.db2.gz DHQMCIMTRYMGID-BETUJISGSA-N 0 0 320.370 0.785 1 0 DCAFRN COC(=O)C1=NN=C(C(=O)OC)[C@]2(C)c3ccccc3N[C@H]12 ZINC000072103972 191036728 /nfs/dbraw/zinc/03/67/28/191036728.db2.gz SMZNYZXQVZHKFU-IAQYHMDHSA-N 0 0 301.302 0.895 1 0 DCAFRN Nc1nc2c(ncn2[C@@H]2CC[C@H](CO)O2)c(Br)n1 ZINC000000014849 180669803 /nfs/dbraw/zinc/66/98/03/180669803.db2.gz WXINSBSCFDVBBO-RITPCOANSA-N 0 0 314.143 0.841 1 0 DCAFRN CCOC(=O)N1CCN(C(=O)[C@H]2CCC(=O)N2C(C)C)CC1 ZINC000000218361 180730022 /nfs/dbraw/zinc/73/00/22/180730022.db2.gz SKOJIRMOLGBWTP-GFCCVEGCSA-N 0 0 311.382 0.687 3 0 DCAFRN C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@H]1n1cc(Cl)c2c1ncnc2N ZINC000073197207 191291485 /nfs/dbraw/zinc/29/14/85/191291485.db2.gz LYLQAKNHVXRYJM-RMEKTUJTSA-N 0 0 316.720 0.646 1 0 DCAFRN Cc1c(F)c(N2CC[C@H]([NH3+])C2)[nH]c2ncc(C(=O)[O-])c(=O)c1-2 ZINC000073296604 191300984 /nfs/dbraw/zinc/30/09/84/191300984.db2.gz DKDZXPOLPBFKGD-ZETCQYMHSA-N 0 0 306.297 0.606 1 0 DCAFRN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1C=C(F)F ZINC000006524054 181350040 /nfs/dbraw/zinc/35/00/40/181350040.db2.gz JHANSEIWJFWGNA-LKEWCRSYSA-N 0 0 306.290 0.131 1 0 DCAFRN COc1cc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)nc(OC)n1 ZINC000018113320 182093340 /nfs/dbraw/zinc/09/33/40/182093340.db2.gz DRMDYCQRKOJDGU-VVJJBPBLSA-N 0 0 301.302 0.805 1 0 DCAFRN C=Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC([NH3+])C3)nc21 ZINC000029335136 182561334 /nfs/dbraw/zinc/56/13/34/182561334.db2.gz BRXQDBJZPOBZTC-UHFFFAOYSA-N 0 0 304.281 0.482 1 0 DCAFRN CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O ZINC000040954114 183150608 /nfs/dbraw/zinc/15/06/08/183150608.db2.gz KYNXIOQZEVGFSF-LSUSWQKBSA-N 0 0 316.350 0.987 1 0 DCAFRN O=[N+]([O-])OC[C@@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])c1ccccc1 ZINC000044416737 183408767 /nfs/dbraw/zinc/40/87/67/183408767.db2.gz OBKUCPSKVLEDET-RKDXNWHRSA-N 0 0 303.183 0.721 1 0 DCAFRN O=C(N1C[C@H]2CN(Cc3nccs3)C[C@@H]2C1)N1CCOCC1 ZINC000299843806 340532009 /nfs/dbraw/zinc/53/20/09/340532009.db2.gz YMLFOTGUFHJSLU-CHWSQXEVSA-N 0 0 322.434 0.959 1 0 DCAFRN C/C=C1\C[C@@H](C)[C@H](O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23 ZINC000014613855 560223184 /nfs/dbraw/zinc/22/31/84/560223184.db2.gz GDNOZPZFNGELHS-JXGAWUSRSA-N 0 0 321.373 0.803 1 0 biogenic,in-vitro DCAFRN O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@]2(O)C[C@@H](OC2=O)[C@@H]1O ZINC000095617914 571796669 /nfs/dbraw/zinc/79/66/69/571796669.db2.gz UDRNBJSMWYQCNZ-OTCYKTEZSA-N 0 0 320.297 0.128 1 0 endogenous,in-man DCAFRN COC(=O)Cn1nnnc1-c1nc2cc(C)c(C)cc2[nH]c1=O ZINC000095570290 185380601 /nfs/dbraw/zinc/38/06/01/185380601.db2.gz PSISYSGBTVEEMD-UHFFFAOYSA-N 0 0 314.305 0.366 1 0 DCAFRN NC1=NC(=O)C(=C2CCNC(=O)c3[nH]c(-c4ccccc4)cc32)N1 ZINC000082150443 192362193 /nfs/dbraw/zinc/36/21/93/192362193.db2.gz DYVWXTNYDWBPMQ-RAXLEYEMSA-N 0 0 321.340 0.971 1 0 DCAFRN COC(=O)[C@@H]1Cc2c(OC)ccc(OC)c2[C@@H](O)[C@@H]1C(=O)OC ZINC000006004938 181304816 /nfs/dbraw/zinc/30/48/16/181304816.db2.gz RWZOQXAXPWATJV-OWYVNGRQSA-N 0 0 324.329 0.872 1 0 DCAFRN COC(=O)[C@H]1[C@H](O)c2c(OC)ccc(OC)c2C[C@@H]1C(=O)OC ZINC000006004937 181305121 /nfs/dbraw/zinc/30/51/21/181305121.db2.gz RWZOQXAXPWATJV-CUOATXAZSA-N 0 0 324.329 0.872 1 0 DCAFRN CCCn1c(=O)n(CCCC(=O)OCC)c(=O)c2nccnc21 ZINC000013745141 181889127 /nfs/dbraw/zinc/88/91/27/181889127.db2.gz YHZWAPPISCDOHT-UHFFFAOYSA-N 0 0 320.349 0.707 1 0 DCAFRN CC(C)CC(=O)O[C@@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21 ZINC000026851312 182455935 /nfs/dbraw/zinc/45/59/35/182455935.db2.gz AZOOEWLTPKNPLI-VECUTGAWSA-N 0 0 304.339 0.174 1 0 DCAFRN [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000261499113 571863230 /nfs/dbraw/zinc/86/32/30/571863230.db2.gz XMEUQXQNFRSXLF-SUHUHFCYSA-N 0 0 317.345 0.084 1 0 endogenous,in-vitro DCAFRN Nc1nccc(-c2cc(N3CCS(=O)(=O)CC3)ccc2O)n1 ZINC000072108462 191038041 /nfs/dbraw/zinc/03/80/41/191038041.db2.gz ZKOQFSUEYNBDLG-UHFFFAOYSA-N 0 0 320.374 0.666 1 0 DCAFRN C[C@@H]1[C@@H]2C[C@@H]([C@@H](S(=O)(=O)N3CCOCC3)C2=O)C1(C)C ZINC000006576714 181356448 /nfs/dbraw/zinc/35/64/48/181356448.db2.gz CAGCIDMKRSNJDS-MPPDQPJWSA-N 0 0 301.408 0.898 1 0 DCAFRN CCS(=O)(=O)NN(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000026263086 182435092 /nfs/dbraw/zinc/43/50/92/182435092.db2.gz DMOPKAXMWMNQGX-UHFFFAOYSA-N 0 0 312.800 0.815 1 0 DCAFRN CC(=[NH2+])N1CC[C@@H](C2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1 ZINC000027302847 182467749 /nfs/dbraw/zinc/46/77/49/182467749.db2.gz XISOWJHLETURBC-COYOAVQYSA-N 0 0 307.350 0.256 1 0 DCAFRN CCOC(=O)OC[C@@H]1CC[C@H](n2cnc3c2nc[nH]c3=O)O1 ZINC000039175497 183015092 /nfs/dbraw/zinc/01/50/92/183015092.db2.gz LYWWKMDQMJNNJN-DTWKUNHWSA-N 0 0 308.294 0.970 1 0 DCAFRN Cc1cn(Cc2ccc(CCCC(N)=O)cc2)c(=O)[nH]c1=O ZINC000040421427 183064526 /nfs/dbraw/zinc/06/45/26/183064526.db2.gz AWQCKQBMUGFFOR-UHFFFAOYSA-N 0 0 301.346 0.701 1 0 DCAFRN COC(=O)CCCNC(=O)[C@@H](Cc1ccccc1)NC(C)=O ZINC000040465210 183072091 /nfs/dbraw/zinc/07/20/91/183072091.db2.gz LPLKBBXCOQWELN-CQSZACIVSA-N 0 0 306.362 0.803 1 0 DCAFRN Cc1ccc([C@H]2CC[C@](C(=O)[O-])([C@@H](O)[C@@H]([NH3+])C(=O)[O-])[NH2+]2)cc1 ZINC000040933962 183149398 /nfs/dbraw/zinc/14/93/98/183149398.db2.gz ZXLSVBTYRRIZPN-MCYUEQNJSA-N 0 0 308.334 0.016 1 0 DCAFRN COCCN1CCO[C@H]2CCN(C(=O)c3ccnnc3)CC[C@H]21 ZINC000299842539 257103971 /nfs/dbraw/zinc/10/39/71/257103971.db2.gz RKWOTQAMKXOCGM-CABCVRRESA-N 0 0 320.393 0.428 1 0 DCAFRN CCC1(CC)CN([C@@H]2C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]2NC(C)=O)C1 ZINC000014944942 581094458 /nfs/dbraw/zinc/09/44/58/581094458.db2.gz PEDKXOUMPSDOSW-BFHYXJOUSA-N 0 0 309.410 0.724 1 0 DCAFRN CC(C)(CCS(=O)(=O)CC[C@@H](O)CO)N(Cl)Cl ZINC000096933033 185392470 /nfs/dbraw/zinc/39/24/70/185392470.db2.gz GYBJFPVRNGMPTN-MRVPVSSYSA-N 0 0 308.227 0.923 1 0 DCAFRN COC(=O)c1cc2c(=O)n(C)c3c(Cl)c(=O)c(=O)c(n1)c2-3 ZINC000073197818 191291138 /nfs/dbraw/zinc/29/11/38/191291138.db2.gz ZHBMPSZYCAFPHY-UHFFFAOYSA-N 0 0 306.661 0.074 1 0 DCAFRN COc1ccccc1Nc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000017223889 182080469 /nfs/dbraw/zinc/08/04/69/182080469.db2.gz OOGWKEFOVSDBES-UHFFFAOYSA-N 0 0 301.306 0.713 1 0 DCAFRN CCS(=O)(=O)c1ccc2oc(=O)c(CC(=O)OC)nc2c1 ZINC000101370549 193812219 /nfs/dbraw/zinc/81/22/19/193812219.db2.gz WXBACZWNJJYOIS-YFHOEESVSA-N 0 0 311.315 0.868 1 0 DCAFRN [NH3+][C@@H](Cc1cnc[nH]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-] ZINC000040420634 183064685 /nfs/dbraw/zinc/06/46/85/183064685.db2.gz SOMMQQWLIGMQQM-KBPBESRZSA-N 0 0 314.345 0.318 1 0 DCAFRN CN1CCn2cnc(C(=O)NCC(=O)OC(C)(C)C)c2C1=O ZINC000061921821 184195602 /nfs/dbraw/zinc/19/56/02/184195602.db2.gz GWINKXDSYHAIDS-UHFFFAOYSA-N 0 0 308.338 0.040 3 0 DCAFRN CCN(CC)S(=O)(=O)N1CCC[C@@H](C(=O)NC(C)C)C1 ZINC000000217988 545641351 /nfs/dbraw/zinc/64/13/51/545641351.db2.gz SZCDUCQSJBLYDF-GFCCVEGCSA-N 0 0 305.444 0.810 1 0 DCAFRN COC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])[C@H](C)c1ccccc1 ZINC000096902543 185390473 /nfs/dbraw/zinc/39/04/73/185390473.db2.gz FPLZUDXEDFSXOE-CDMKHQONSA-N 0 0 308.334 0.250 1 0 DCAFRN C[C@@H]1[C@H]2C[C@H]([C@H](S(=O)(=O)N3CCOCC3)C2=O)C1(C)C ZINC000003896250 181053698 /nfs/dbraw/zinc/05/36/98/181053698.db2.gz CAGCIDMKRSNJDS-UZWSLXQKSA-N 0 0 301.408 0.898 1 0 DCAFRN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1C=CCl ZINC000006524049 181349726 /nfs/dbraw/zinc/34/97/26/181349726.db2.gz XMGVDZBJLKYMNE-PIXDULNESA-N 0 0 304.755 0.103 1 0 DCAFRN Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCO)CC2)cc1 ZINC000008680229 181571704 /nfs/dbraw/zinc/57/17/04/181571704.db2.gz YIOONCIWAAEJIA-UHFFFAOYSA-N 0 0 312.391 0.210 3 0 DCAFRN COc1cc(O)c2c(c1)C(=O)[C@H]1C[C@](C)(O)[C@H](O)C[C@@H]1[C@H]2O ZINC000014417566 181950927 /nfs/dbraw/zinc/95/09/27/181950927.db2.gz QJPIXVDUWUJAIT-YLHGYNODSA-N 0 0 308.330 0.769 1 0 DCAFRN COCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000026376412 182438203 /nfs/dbraw/zinc/43/82/03/182438203.db2.gz LGMOCBYVQVWKKA-NSHDSACASA-N 0 0 302.286 0.404 1 0 DCAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/[C@@H]3CCC[NH2+]3)[C@H](C)[C@H]12 ZINC000026639677 182448352 /nfs/dbraw/zinc/44/83/52/182448352.db2.gz OZFCOIYYDAWAPW-UBPJJJSFSA-N 0 0 306.362 0.491 1 0 DCAFRN Nc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3[C@@H]3C[C@@H]32)cc1 ZINC000035323202 182770576 /nfs/dbraw/zinc/77/05/76/182770576.db2.gz OYWPHBXBTYXLIT-VWLPUNTISA-N 0 0 323.352 0.967 1 0 DCAFRN CCOc1ccc2[nH]n(C[C@@]3(C)NC(=O)NC3=O)c(=O)c2c1 ZINC000038265713 182996165 /nfs/dbraw/zinc/99/61/65/182996165.db2.gz VHMRFOPHQUZVGY-CQSZACIVSA-N 0 0 304.306 0.326 1 0 DCAFRN C[C@@H](O)[C@H]([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388401 574418275 /nfs/dbraw/zinc/41/82/75/574418275.db2.gz XIMIJWQTRCZZSH-OQPBUACISA-N 0 0 305.334 0.820 1 0 endogenous,in-vitro DCAFRN [NH3+][C@H](Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100388668 574418389 /nfs/dbraw/zinc/41/83/89/574418389.db2.gz QNQRHSNJEAFFOV-GFCCVEGCSA-N 0 0 318.333 0.629 1 0 endogenous,in-vitro DCAFRN