smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH]cnc2c1nnn2[C@H]1c2ccccc2C[C@H]1O ZINC000095560066 185009648 /nfs/dbraw/zinc/00/96/48/185009648.db2.gz LYGHQSJFSMVZEF-KOLCDFICSA-N 0 0 269.264 0.433 1 0 CCAFRN O=C1OC2(CCCCC2)c2ccn(C[C@H](O)CO)c(=O)c21 ZINC000096909525 185129079 /nfs/dbraw/zinc/12/90/79/185129079.db2.gz KANYXCSECQRFST-JTQLQIEISA-N 0 0 293.319 0.531 1 0 CCAFRN COC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccccc2[n+]1[O-] ZINC000096911103 185129106 /nfs/dbraw/zinc/12/91/06/185129106.db2.gz NHARSIGNNYWBJD-UHFFFAOYSA-N 0 0 288.181 0.912 1 0 CCAFRN COc1cc2c(cc1C)[n+]([O-])nc(NC1CCC1)[n+]2[O-] ZINC000103068009 185806657 /nfs/dbraw/zinc/80/66/57/185806657.db2.gz NEHXAJQTEHHNDQ-UHFFFAOYSA-N 0 0 276.296 0.783 1 0 CCAFRN CCOC(=O)[C@@H]1C(=O)NC(=N)N[C@@H]1c1ccc(F)cc1 ZINC000169353590 188660746 /nfs/dbraw/zinc/66/07/46/188660746.db2.gz KMWDZCKOKPQPQO-VHSXEESVSA-N 0 0 279.271 0.491 1 0 CCAFRN COC(=O)[C@]1(C(F)(F)F)[C@@H]2C=C[C@@H](C2)N1S(C)(=O)=O ZINC000004126904 291968450 /nfs/dbraw/zinc/96/84/50/291968450.db2.gz GPOZIVMTTYMMSW-FJXKBIBVSA-N 0 0 299.270 0.680 2 0 CCAFRN CNc1ccnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000006481988 170204944 /nfs/dbraw/zinc/20/49/44/170204944.db2.gz XZXFBEVZWYHRTC-IVZWLZJFSA-N 0 0 264.285 0.114 1 0 CCAFRN COc1ccc([C@@H]2C=C([O-])NC(=[NH2+])N2)c(OC)c1OC ZINC000020530747 171240807 /nfs/dbraw/zinc/24/08/07/171240807.db2.gz XQSFBGLXTMCTHN-QMMMGPOBSA-N 0 0 279.296 0.588 1 0 CCAFRN C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCF ZINC000038265454 174138340 /nfs/dbraw/zinc/13/83/40/174138340.db2.gz BBRUKBOXDSBEQC-SHTIJGAHSA-N 0 0 297.326 0.864 1 0 CCAFRN Nc1nnnn1C(=O)c1cn2c(n1)COc1ccccc1-2 ZINC000040465436 174274449 /nfs/dbraw/zinc/27/44/49/174274449.db2.gz VRQDJKYFXIFTHX-UHFFFAOYSA-N 0 0 283.251 0.022 1 0 CCAFRN COC[C@@H](NC(C)=O)C(=O)NCc1ccc(OC)cc1 ZINC000045256225 175336770 /nfs/dbraw/zinc/33/67/70/175336770.db2.gz ULWDUFITJGKFNO-CYBMUJFWSA-N 0 0 280.324 0.463 1 0 CCAFRN COn1cc([C@H]2CC(=O)NC(=N)N2)c2ccccc21 ZINC000045260191 175337031 /nfs/dbraw/zinc/33/70/31/175337031.db2.gz PXQLUSLLNZERFC-SNVBAGLBSA-N 0 0 258.281 0.785 1 0 CCAFRN COc1cc2cc(C[C@@H](O)CO)c(=O)oc2c(OC)c1 ZINC000045393181 175375664 /nfs/dbraw/zinc/37/56/64/175375664.db2.gz RPZDSVSPOBWCOC-SNVBAGLBSA-N 0 0 280.276 0.706 1 0 CCAFRN CC(C)(C)CCc1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO ZINC000071316221 176122078 /nfs/dbraw/zinc/12/20/78/176122078.db2.gz CFJPBGQYMKXSJT-WISYIIOYSA-N 0 0 284.356 0.164 1 0 CCAFRN CC[C@@H](C)[C@@H]([NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-] ZINC000100387017 574417765 /nfs/dbraw/zinc/41/77/65/574417765.db2.gz FCHBEKZLXKCNHS-HZGVNTEJSA-N 0 0 259.306 0.027 1 0 endogenous,in-vitro CCAFRN COc1cc(O)c2c(c1)[C@@H]1C[C@H](O)[C@@H](O)C[C@@]1(C)OC2=O ZINC000049031395 522781083 /nfs/dbraw/zinc/78/10/83/522781083.db2.gz HDWRQDAKGPKDFF-PCVQNBPASA-N 0 0 294.303 0.929 1 0 CCAFRN CC(=O)N[C@H]1[C@H](Oc2ccccc2)C=C(C(=O)[O-])C[C@@H]1[NH3+] ZINC000003833963 581098654 /nfs/dbraw/zinc/09/86/54/581098654.db2.gz DKWGERBFVMJXSN-BFHYXJOUSA-N 0 0 290.319 0.681 1 0 CCAFRN C[C@H]1COC(=O)[C@@H]2O[C@@]3(C)O[C@@H]4C[C@@]3([C@H]21)[C@@H](O)C(=O)[C@@H]4C ZINC000100783487 571839821 /nfs/dbraw/zinc/83/98/21/571839821.db2.gz HQXFOQULVCDQQO-PVCXFYTRSA-N 0 0 296.319 0.266 1 0 endogenous,in-man CCAFRN CCN(CC)C(=O)[C@H](C)n1cc(C)c(=O)[nH]c1=O ZINC000001635300 169730279 /nfs/dbraw/zinc/73/02/79/169730279.db2.gz FYBRTGYPCOIHHQ-VIFPVBQESA-N 0 0 253.302 0.274 1 0 CCAFRN O=C1C[C@@H](n2nnnc2-c2ccccc2)[C@@H]2CO[C@H]1O2 ZINC000004127070 169935921 /nfs/dbraw/zinc/93/59/21/169935921.db2.gz XPJNMOQWPWRBOP-CDMKHQONSA-N 0 0 272.264 0.596 1 0 CCAFRN CCOC(=O)C1=CSC2=NS(=O)(=O)CCN12 ZINC000004195310 169943101 /nfs/dbraw/zinc/94/31/01/169943101.db2.gz GBJZUKIAACRRDR-UHFFFAOYSA-N 0 0 262.312 0.139 3 0 CCAFRN COC(=O)[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccco4)C(=O)[C@@H]13)O2 ZINC000005729699 170133888 /nfs/dbraw/zinc/13/38/88/170133888.db2.gz NSUAJMBIBIXWTK-NWJSVONSSA-N 0 0 289.287 0.735 1 0 CCAFRN CCS[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000006411562 170199190 /nfs/dbraw/zinc/19/91/90/170199190.db2.gz ZWPXGLDYWMZUND-KXUCPTDWSA-N 0 0 286.353 0.247 1 0 CCAFRN Nc1nc2c(ncn2[C@H]2C=CC[C@@H](CO)C2)c(=O)[nH]1 ZINC000006585290 170216367 /nfs/dbraw/zinc/21/63/67/170216367.db2.gz PADDLKHUDUPXMF-SFYZADRCSA-N 0 0 261.285 0.201 1 0 CCAFRN CC(=O)N[C@H]1[C@H](OC2CCCCC2)C=C(C(=O)[O-])C[C@@H]1[NH3+] ZINC000012404506 170485500 /nfs/dbraw/zinc/48/55/00/170485500.db2.gz GRDCBQGRBJQGMO-BFHYXJOUSA-N 0 0 296.367 0.951 1 0 CCAFRN CCC(=O)N[C@H]1Cc2ccc(S(N)(=O)=O)cc2C1 ZINC000013686430 170578427 /nfs/dbraw/zinc/57/84/27/170578427.db2.gz PFHQSNAQKZORAY-JTQLQIEISA-N 0 0 268.338 0.327 1 0 in-vivo CCAFRN Cn1c2[nH]c(C=Cc3cccc(N)c3)nc2c(=O)n(C)c1=O ZINC000013826943 170601325 /nfs/dbraw/zinc/60/13/25/170601325.db2.gz LYKSCEVOFWRTNB-VOTSOKGWSA-N 0 0 297.318 0.713 1 0 CCAFRN CCOC(=O)[C@@]1(O)CSC2=N[C@@H]3CCCC[C@@H]3N21 ZINC000027719539 171530290 /nfs/dbraw/zinc/53/02/90/171530290.db2.gz DYOJVLAQYSYMAB-PTRXPTGYSA-N 0 0 270.354 0.968 1 0 CCAFRN O[C@@H]1CO[C@@H](Oc2ccc3ccccc3c2)[C@H](O)[C@H]1O ZINC000028571594 171564554 /nfs/dbraw/zinc/56/45/54/171564554.db2.gz FHHNMUNYRSLENZ-BARDWOONSA-N 0 0 276.288 0.658 1 0 CCAFRN NS(=O)(=O)NC[C@H]1COc2cc(Cl)ccc2O1 ZINC000035940889 172425554 /nfs/dbraw/zinc/42/55/54/172425554.db2.gz KXSAIQPPGSSNKX-ZETCQYMHSA-N 0 0 278.717 0.273 1 0 CCAFRN OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(Cc3ccccc3O2)O1 ZINC000036387526 172628610 /nfs/dbraw/zinc/62/86/10/172628610.db2.gz NEIOLTBJFIVTQK-CDGCEXEKSA-N 0 0 266.293 0.211 3 0 CCAFRN COc1cccc(/C=C/[C@@H]2O[C@H](C)[C@H](O)[C@@H]2O)c1CO ZINC000040614195 174353683 /nfs/dbraw/zinc/35/36/83/174353683.db2.gz JGUADRHIBCXAFH-CHEACKRPSA-N 0 0 280.320 0.710 1 0 CCAFRN O=c1[nH]c(=O)c2cc3c(nc2[nH]1)-c1ncccc1NC(=O)C3 ZINC000045393293 175376048 /nfs/dbraw/zinc/37/60/48/175376048.db2.gz CKCJYQIHWMMOMR-UHFFFAOYSA-N 0 0 295.258 0.168 1 0 CCAFRN CS(=O)(=O)Nn1c(=O)[nH]c2c(Cl)cccc2c1=O ZINC000071340942 176130673 /nfs/dbraw/zinc/13/06/73/176130673.db2.gz RAKHGINKZWWHOU-UHFFFAOYSA-N 0 0 289.700 0.259 1 0 CCAFRN CC(C)NC(=O)OC[C@H]1CSCCS(=O)(=O)N1 ZINC000072135779 176322078 /nfs/dbraw/zinc/32/20/78/176322078.db2.gz IPTVVMZJMBIVQE-QMMMGPOBSA-N 0 0 282.387 0.156 1 0 CCAFRN Cn1c(OCC2CCCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000072176814 176334387 /nfs/dbraw/zinc/33/43/87/176334387.db2.gz BBMNPXACGURNQA-UHFFFAOYSA-N 0 0 292.339 0.540 1 0 CCAFRN Nc1nnc(-c2cccc(-n3cc(CO)nn3)c2)s1 ZINC000072179840 176334514 /nfs/dbraw/zinc/33/45/14/176334514.db2.gz UTYHXGIJPKGYIA-UHFFFAOYSA-N 0 0 274.309 0.860 1 0 CCAFRN CCCS(=O)(=O)N1CCC[C@H](C(=O)NC(C)C)C1 ZINC000004149185 544417614 /nfs/dbraw/zinc/41/76/14/544417614.db2.gz VAVOFCWFYFDKLZ-NSHDSACASA-N 0 0 276.402 0.963 1 0 CCAFRN CC[C@@H](C)C(NC(=O)[C@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000069486739 574415823 /nfs/dbraw/zinc/41/58/23/574415823.db2.gz QYMKFBSJPOAXGS-RNFRBKRXSA-N 0 0 259.306 0.027 1 0 endogenous,in-vitro CCAFRN CC[C@@H](C)C(NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000069486744 574415833 /nfs/dbraw/zinc/41/58/33/574415833.db2.gz QYMKFBSJPOAXGS-RQJHMYQMSA-N 0 0 259.306 0.027 1 0 endogenous,in-vitro CCAFRN CC(C)C[C@H]([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000069487315 574416007 /nfs/dbraw/zinc/41/60/07/574416007.db2.gz RRLRRZYVNKCFRM-VIFPVBQESA-N 0 0 268.317 0.727 1 0 endogenous,in-vitro CCAFRN Nc1ncnc2c1nnn2[C@H]1c2ccccc2C[C@@H]1O ZINC000095558828 185009289 /nfs/dbraw/zinc/00/92/89/185009289.db2.gz UUTJDBSNKBWMBE-ONGXEEELSA-N 0 0 268.280 0.310 1 0 CCAFRN COc1cc(CCCO)cc(OC)c1OC(CO)CO ZINC000014507248 290813939 /nfs/dbraw/zinc/81/39/39/290813939.db2.gz HZVNCUIVVVAJLV-UHFFFAOYSA-N 0 0 286.324 0.361 1 0 biogenic,in-vitro CCAFRN NC(=O)COc1cccc(C=C2SC(=O)NC2=O)c1 ZINC000106692153 186132565 /nfs/dbraw/zinc/13/25/65/186132565.db2.gz OBSGPFRBIFUYIR-UITAMQMPSA-N 0 0 278.289 0.875 1 0 CCAFRN Nc1nc2c(ncn2[C@@H]2C=C[C@H](CO)O2)c(NC2CC2)n1 ZINC000000009181 169505711 /nfs/dbraw/zinc/50/57/11/169505711.db2.gz NVYDRYQHBGGDQE-BDAKNGLRSA-N 0 0 288.311 0.429 1 0 CCAFRN CON=c1nc[nH]c2c1ncn2[C@H]1O[C@@H](CO)C[C@@H]1F ZINC000005847130 170146608 /nfs/dbraw/zinc/14/66/08/170146608.db2.gz AOUYQUYQAYGJFT-BUYFANAVSA-N 0 0 283.263 0.418 1 0 CCAFRN C[C@H](O)[C@H]1C(=O)O[C@@]2(C)CC(C)(C)NC(=S)N12 ZINC000005919622 170155525 /nfs/dbraw/zinc/15/55/25/170155525.db2.gz HWOVFHOYMFKQIP-HFJPGXAFSA-N 0 0 258.343 0.368 3 0 CCAFRN COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2)CN1C(C)=O ZINC000008299671 170329470 /nfs/dbraw/zinc/32/94/70/170329470.db2.gz VUVYONMDCKIQRI-STQMWFEESA-N 0 0 290.319 0.579 1 0 CCAFRN N#CN1CCC[C@H]1CNS(=O)(=O)c1ccccc1 ZINC000013529475 170558657 /nfs/dbraw/zinc/55/86/57/170558657.db2.gz HLIKHCMPVITABX-NSHDSACASA-N 0 0 265.338 0.910 1 0 CCAFRN CC[C@@H](C)NC1=NS(=O)(=O)c2cccnc2N1 ZINC000013558186 170562316 /nfs/dbraw/zinc/56/23/16/170562316.db2.gz UZUFYVXUUCGSTR-SSDOTTSWSA-N 0 0 254.315 0.940 1 0 CCAFRN O=C1OC[C@@H](O[C@@H]2CCCO2)[C@H]1O[C@H]1CCCO1 ZINC000027084932 171507190 /nfs/dbraw/zinc/50/71/90/171507190.db2.gz IRTMYXPQLGVUBO-CHWFTXMASA-N 0 0 258.270 0.587 1 0 CCAFRN CCN1[C@@]2(CC(=O)NC2=O)c2ccccc2S1(=O)=O ZINC000027523613 171519112 /nfs/dbraw/zinc/51/91/12/171519112.db2.gz BYOXVJHOTZKALR-LBPRGKRZSA-N 0 0 280.305 0.793 1 0 CCAFRN COc1cccc(S(=O)(=O)N[C@H]2CCN(C#N)C2)c1 ZINC000036380505 172627274 /nfs/dbraw/zinc/62/72/74/172627274.db2.gz OYPCPJBAOPUYOB-JTQLQIEISA-N 0 0 281.337 0.529 3 0 CCAFRN Nc1ccn([C@H]2C=C(C(F)(F)F)[C@@H](CO)O2)c(=O)n1 ZINC000038438878 174141323 /nfs/dbraw/zinc/14/13/23/174141323.db2.gz BZHZTPFQAQAODD-HTRCEHHLSA-N 0 0 277.202 0.204 1 0 CCAFRN Nn1c(=S)n(CN2CCOCC2)nc1-c1ccncc1 ZINC000045245780 175336346 /nfs/dbraw/zinc/33/63/46/175336346.db2.gz VJFSTZBKLVCKRJ-UHFFFAOYSA-N 0 0 292.368 0.480 1 0 CCAFRN CCCCC[C@H](CC)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014616807 571716361 /nfs/dbraw/zinc/71/63/61/571716361.db2.gz UZTJHMFXKSHSMS-DHRKEOQWSA-N 0 0 292.372 0.162 1 0 endogenous,in-man CCAFRN C[C@@H]1C(=O)O[C@H]2C3=C([C@@H](O)C[C@]3(C)O)[C@](C)(O)CC[C@@H]21 ZINC000014810546 571723991 /nfs/dbraw/zinc/72/39/91/571723991.db2.gz YZKOCDPFUHYTHX-WFLJNQHGSA-N 0 0 282.336 0.521 1 0 endogenous,in-man CCAFRN OC[C@H]1O[C@H](Oc2cccc3ccccc32)[C@H](O)[C@@H]1O ZINC000095564205 185010496 /nfs/dbraw/zinc/01/04/96/185010496.db2.gz DBZXYTVLAWGLKX-TUVASFSCSA-N 0 0 276.288 0.658 1 0 CCAFRN Cn1cc2c(n1)nc(NCCO)n1nc(-c3ccco3)nc21 ZINC000095574440 185010527 /nfs/dbraw/zinc/01/05/27/185010527.db2.gz BIZYDEANTSBRQY-UHFFFAOYSA-N 0 0 299.294 0.675 1 0 CCAFRN CCN(CC)C(=O)c1ncn2c1C(=O)NC[C@@H]2C ZINC000095598865 185015198 /nfs/dbraw/zinc/01/51/98/185015198.db2.gz UGHYFYCOCKUODJ-QMMMGPOBSA-N 0 0 250.302 0.670 3 0 CCAFRN O=C(CCc1ccccc1)N1C[C@H]2NC(=O)CO[C@@H]2C1 ZINC000096081554 185091265 /nfs/dbraw/zinc/09/12/65/185091265.db2.gz XDOXQGNSIUIDEC-CHWSQXEVSA-N 0 0 274.320 0.345 1 0 CCAFRN CN1C(=O)c2cc(Cl)ccc2[C@@]12CC(=O)NC2=O ZINC000000012729 169506071 /nfs/dbraw/zinc/50/60/71/169506071.db2.gz NBOVVBFFZDGJKH-GFCCVEGCSA-N 0 0 264.668 0.667 1 0 CCAFRN CN1C(=O)N(C)C(=O)C2(Sc3ccccc3C2=O)C1=O ZINC000003199325 169867695 /nfs/dbraw/zinc/86/76/95/169867695.db2.gz AOJMVFZSESQXSW-UHFFFAOYSA-N 0 0 290.300 0.764 3 0 CCAFRN COC(=O)C1=C(C(=O)OC)[C@@]2(C)CCC(=O)[C@@H]1O2 ZINC000005940895 170158951 /nfs/dbraw/zinc/15/89/51/170158951.db2.gz WSAZVAMDOGNEAV-JOYOIKCWSA-N 0 0 254.238 0.149 1 0 CCAFRN Nc1nc2c(cnn2CCO)c2nc(-c3ccco3)nn21 ZINC000012405954 170485898 /nfs/dbraw/zinc/48/58/98/170485898.db2.gz CBHWZESTUNVRSU-UHFFFAOYSA-N 0 0 285.267 0.309 1 0 CCAFRN CON1C(=O)c2ccccc2[C@@]2(CC(=O)NC2=O)C1=O ZINC000026173553 171474534 /nfs/dbraw/zinc/47/45/34/171474534.db2.gz ORDCOCRMZJXAPU-CYBMUJFWSA-N 0 0 274.232 0.355 1 0 CCAFRN CC(=O)N[C@@H](C(=O)NCc1ccccc1)[C@H]1CCCO1 ZINC000026673750 171495705 /nfs/dbraw/zinc/49/57/05/171495705.db2.gz JIXLIXIPVXOHAS-ZIAGYGMSSA-N 0 0 276.336 0.987 1 0 CCAFRN C=Cc1nc2c(ncnc2N)n1[C@@H]1CC[C@H](CO)O1 ZINC000026744329 171497437 /nfs/dbraw/zinc/49/74/37/171497437.db2.gz IRFWZZVZQAJGLV-APPZFPTMSA-N 0 0 261.285 0.721 1 0 CCAFRN COc1ccc(S(=O)(=O)c2no[n+]([O-])c2C)cc1 ZINC000026983942 171505127 /nfs/dbraw/zinc/50/51/27/171505127.db2.gz FRAULKOPFBNEEM-UHFFFAOYSA-N 0 0 270.266 0.458 1 0 CCAFRN COc1ncnc2c1ncn2[C@H]1CC[C@H](CO)O1 ZINC000027302483 171512112 /nfs/dbraw/zinc/51/21/12/171512112.db2.gz CWAPQAVHGFCWFF-HTQZYQBOSA-N 0 0 250.258 0.505 1 0 CCAFRN Oc1cc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc2ccccc12 ZINC000028569731 171564137 /nfs/dbraw/zinc/56/41/37/171564137.db2.gz UPLSMRSUIKGSPQ-BARDWOONSA-N 0 0 292.287 0.363 1 0 CCAFRN NC(=O)c1nnc(-n2cc(-c3ccccc3)nn2)[nH]1 ZINC000040563754 174336525 /nfs/dbraw/zinc/33/65/25/174336525.db2.gz HJPZBGTZNASBBL-UHFFFAOYSA-N 0 0 255.241 0.151 1 0 CCAFRN O=Cc1ccc2c(c1)C[C@@H](Cn1cc(CO)nn1)O2 ZINC000045315208 175357781 /nfs/dbraw/zinc/35/77/81/175357781.db2.gz PTXAGWJMFODUEJ-LBPRGKRZSA-N 0 0 259.265 0.587 1 0 CCAFRN C/C=C\OC[C@H](CO[P@](=O)([O-])OCC[NH3+])OC(C)=O ZINC000013516666 560218271 /nfs/dbraw/zinc/21/82/71/560218271.db2.gz KZXUIVADQURKOV-TZGMSPROSA-N 0 0 297.244 0.561 1 0 in-vitro CCAFRN Cc1cc(=O)c(O)cn1CCCC[C@H]([NH3+])C(=O)[O-] ZINC000003650547 571684251 /nfs/dbraw/zinc/68/42/51/571684251.db2.gz HNGPZFLHRXCYGZ-VIFPVBQESA-N 0 0 254.286 0.445 1 0 endogenous,in-man CCAFRN CCCCC[C@@H](CC)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014616808 571716425 /nfs/dbraw/zinc/71/64/25/571716425.db2.gz UZTJHMFXKSHSMS-FDFVQJQPSA-N 0 0 292.372 0.162 1 0 endogenous,in-man CCAFRN CC1CCN(C(=O)c2ncn3c2C(=O)N[C@@H](C)C3)CC1 ZINC000095599937 185014996 /nfs/dbraw/zinc/01/49/96/185014996.db2.gz KSLCLOOPDXOJCD-JTQLQIEISA-N 0 0 276.340 0.887 3 0 CCAFRN CC(=O)O[C@H](c1ccccc1)[C@@H]1O[C@H]2CC(=O)O[C@H]2[C@@H]1O ZINC000038321659 290812668 /nfs/dbraw/zinc/81/26/68/290812668.db2.gz CAZGVFIGKZCVNB-VNUKXSOBSA-N 0 0 292.287 0.735 1 0 biogenic,in-vitro CCAFRN CCOc1ccccc1[C@@H](O)Cn1cc(CO)nn1 ZINC000585143610 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CCAFRN CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)N1CCCCC1 ZINC000026970245 171504505 /nfs/dbraw/zinc/50/45/05/171504505.db2.gz BJCDEJQYECHHNS-GFCCVEGCSA-N 0 0 296.367 0.943 1 0 CCAFRN CC[C@H](C)CC[C@@H]([NH3+])[C@H](O)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000036429940 172635615 /nfs/dbraw/zinc/63/56/15/172635615.db2.gz VLUDHYVPNMGNDL-USZNOCQGSA-N 0 0 288.388 0.726 1 0 CCAFRN CC(C)[C@@H]1N[C@H](C(=O)NCc2ccccc2)COC1=O ZINC000038147801 174134402 /nfs/dbraw/zinc/13/44/02/174134402.db2.gz SAUGWTSYDYKCRT-STQMWFEESA-N 0 0 276.336 0.842 1 0 CCAFRN CC(=O)NC[C@@H]1CN(c2cccc([S@@](C)=O)c2)C(=O)O1 ZINC000040639391 174363754 /nfs/dbraw/zinc/36/37/54/174363754.db2.gz NPFSDPVLTZOJKV-GIPWTMENSA-N 0 0 296.348 0.885 1 0 CCAFRN CC(=O)NC[C@H]1CN(c2cccc([S@](C)=O)c2)C(=O)O1 ZINC000040639389 174363961 /nfs/dbraw/zinc/36/39/61/174363961.db2.gz NPFSDPVLTZOJKV-PRWKNARSSA-N 0 0 296.348 0.885 1 0 CCAFRN NS(=O)(=O)c1nnc(NC(=O)Cc2ccccc2)s1 ZINC000045316412 175358111 /nfs/dbraw/zinc/35/81/11/175358111.db2.gz PQGMZYDYQJPUJM-UHFFFAOYSA-N 0 0 298.349 0.367 1 0 CCAFRN COc1cc(C(=O)NCc2ncccc2C)nc(N)n1 ZINC000045393396 175376213 /nfs/dbraw/zinc/37/62/13/175376213.db2.gz FUTWRVQKLRHQKJ-UHFFFAOYSA-N 0 0 273.296 0.701 1 0 CCAFRN CC1=C2[C@@H](O)[C@]3(C)[C@@H](C)C(=O)CC[C@]3(O)C[C@]2(O)OC1=O ZINC000095919195 560054644 /nfs/dbraw/zinc/05/46/44/560054644.db2.gz FSMDVLKFWUQOFJ-QNBYZYIZSA-N 0 0 296.319 0.049 1 0 biogenic,in-vitro CCAFRN CC[C@H](C)C(NC(=O)[C@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000069486741 574415837 /nfs/dbraw/zinc/41/58/37/574415837.db2.gz QYMKFBSJPOAXGS-NKWVEPMBSA-N 0 0 259.306 0.027 1 0 endogenous,in-vitro CCAFRN C[C@@H](O)C(NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000069487710 574416197 /nfs/dbraw/zinc/41/61/97/574416197.db2.gz WUEOIAFQRDKERE-PSASIEDQSA-N 0 0 266.297 0.339 1 0 endogenous,in-vitro CCAFRN CC(C)[C@H]([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100388812 574418436 /nfs/dbraw/zinc/41/84/36/574418436.db2.gz HNYOBYSEYZSUQB-VIFPVBQESA-N 0 0 254.290 0.337 1 0 endogenous,in-vitro 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0.153 1 0 CCAFRN CCOC(=O)C(=O)Nc1cccc(OC)cc1=O ZINC000169316490 188657652 /nfs/dbraw/zinc/65/76/52/188657652.db2.gz KLGANZIQWNQHMR-UHFFFAOYSA-N 0 0 251.238 0.557 1 0 CCAFRN C[C@@H]1CC(=O)N(CC(N)=O)c2ccccc2S1(=O)=O ZINC000006806545 296268987 /nfs/dbraw/zinc/26/89/87/296268987.db2.gz IDZCUUAGWKXJGX-MRVPVSSYSA-N 0 0 282.321 0.071 1 0 CCAFRN Nc1nc2c(ncn2[C@H]2O[C@@H](CO)C=C2F)c(Cl)n1 ZINC000006585275 170216383 /nfs/dbraw/zinc/21/63/83/170216383.db2.gz OAQXSETYPZVVCD-MOFOKWOHSA-N 0 0 285.666 0.805 1 0 CCAFRN Cc1nn(CC(=O)NC[C@@H]2CCCO2)c(=O)c2cccn21 ZINC000006799562 170245003 /nfs/dbraw/zinc/24/50/03/170245003.db2.gz NLUMXKYVOHACFH-NSHDSACASA-N 0 0 290.323 0.100 1 0 CCAFRN CC(C)NC(=O)c1cc(CN2CCOCC2)on1 ZINC000021540846 171316774 /nfs/dbraw/zinc/31/67/74/171316774.db2.gz PXNVBBZLGUPTTO-UHFFFAOYSA-N 0 0 253.302 0.645 1 0 CCAFRN COc1nc2c([nH]1)n(CC(C)C)c(=O)n(C)c2=O ZINC000038437156 174141629 /nfs/dbraw/zinc/14/16/29/174141629.db2.gz ZJXVOPCDMXSVJP-UHFFFAOYSA-N 0 0 252.274 0.088 1 0 CCAFRN O=C(C=Cc1ccc(F)cc1)NN1CC(=O)NC1=O ZINC000039199384 174165456 /nfs/dbraw/zinc/16/54/56/174165456.db2.gz SALLMYGVJGUVNI-ZZXKWVIFSA-N 0 0 263.228 0.422 1 0 CCAFRN Nc1nc2ncccc2n2c(=O)n(-c3ccc(O)cc3)nc12 ZINC000040403880 174253611 /nfs/dbraw/zinc/25/36/11/174253611.db2.gz ZAJOYJVAHSHWOQ-UHFFFAOYSA-N 0 0 294.274 0.716 1 0 CCAFRN O=c1[nH]cnc2c1ncn2[C@H]1C=C(F)[C@H](CO)C1 ZINC000040767461 174398330 /nfs/dbraw/zinc/39/83/30/174398330.db2.gz RLJBELLYIGTAHI-NKWVEPMBSA-N 0 0 250.233 0.526 1 0 CCAFRN O[C@@H]1CO[C@@H](Oc2ccc3ccccc3c2)[C@H](O)[C@@H]1O ZINC000072111235 176317699 /nfs/dbraw/zinc/31/76/99/176317699.db2.gz FHHNMUNYRSLENZ-TUVASFSCSA-N 0 0 276.288 0.658 1 0 CCAFRN CSc1cn([C@H]2O[C@H](C)[C@@H](O)[C@H]2O)c2ncnc(N)c12 ZINC000049110365 526204830 /nfs/dbraw/zinc/20/48/30/526204830.db2.gz OHMHDLDRVZCSQL-SZAAMWCJSA-N 0 0 296.352 0.375 1 0 CCAFRN CC1(C)C(=O)C[C@H](O)[C@]23C(=O)O[C@@H]4OCC(=CC[C@H]21)[C@@H]43 ZINC000100779703 571831802 /nfs/dbraw/zinc/83/18/02/571831802.db2.gz UUOCODHGILANAP-MMUDCKCXSA-N 0 0 278.304 0.808 1 0 endogenous,in-man CCAFRN CC[C@H](C)[C@@H]([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100387051 574417804 /nfs/dbraw/zinc/41/78/04/574417804.db2.gz WVMBFBVDIYYCLL-OIBJUYFYSA-N 0 0 268.317 0.727 1 0 endogenous,in-vitro CCAFRN CCOC(=O)c1cn(CC(=O)N2CCCC2)nn1 ZINC000585143369 615185162 /nfs/dbraw/zinc/18/51/62/615185162.db2.gz GJGQEMPZIDXZIL-UHFFFAOYSA-N 0 0 252.274 0.077 2 0 CCAFRN CN(C)C(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1 ZINC000095570511 185010751 /nfs/dbraw/zinc/01/07/51/185010751.db2.gz RVBNICMTNOYEMO-YNEHKIRRSA-N 0 0 296.367 0.066 3 0 CCAFRN CCOC(=O)[C@@H](C(C)=O)[C@H]1C[C@H](C)NC(=S)N1 ZINC000001024948 347951972 /nfs/dbraw/zinc/95/19/72/347951972.db2.gz SVHRODNXJMOHJT-ZQARSLAVSA-N 0 0 258.343 0.380 2 0 CCAFRN C[C@@H]1C[C@](C)(O)C[C@H]([C@@H](O)CC2CC(=O)NC(=O)C2)C1=O ZINC000255989567 190000092 /nfs/dbraw/zinc/00/00/92/190000092.db2.gz NFDQYBUVHVRNNY-APKCBFJXSA-N 0 0 297.351 0.156 3 0 CCAFRN CCCS(=O)(=O)N1CCC[C@@H](C(=O)NC(C)C)C1 ZINC000000220795 169579048 /nfs/dbraw/zinc/57/90/48/169579048.db2.gz VAVOFCWFYFDKLZ-LLVKDONJSA-N 0 0 276.402 0.963 1 0 CCAFRN CC(C)(C)NC(=O)NCC(O)CNC(=O)NC(C)(C)C ZINC000005885503 170150235 /nfs/dbraw/zinc/15/02/35/170150235.db2.gz OERDWIDNFQINNV-UHFFFAOYSA-N 0 0 288.392 0.543 1 0 CCAFRN COCO[C@@H]1C[C@H]2[C@H](O)Nc3ccccc3C(=O)N2C1 ZINC000006004462 170166989 /nfs/dbraw/zinc/16/69/89/170166989.db2.gz RSHHAARCKBZSMZ-ICCXJUOJSA-N 0 0 278.308 0.634 1 0 CCAFRN NC(=O)c1ccccc1NC(=O)CN1C(=O)CSC1=O ZINC000008390809 170334534 /nfs/dbraw/zinc/33/45/34/170334534.db2.gz MBPATAVHALQDCL-UHFFFAOYSA-N 0 0 293.304 0.419 1 0 CCAFRN CCOC(=O)[C@H](O)[C@@H]1O[C@@H](C(C)(C)O)CC[C@@H]1C ZINC000026675331 171495986 /nfs/dbraw/zinc/49/59/86/171495986.db2.gz WDZZWANTGFCMEH-LNFKQOIKSA-N 0 0 260.330 0.865 1 0 CCAFRN COc1ccc(S(=O)(=O)c2c(C)no[n+]2[O-])cc1 ZINC000026986987 171505359 /nfs/dbraw/zinc/50/53/59/171505359.db2.gz JJMPEYFMJOYVAF-UHFFFAOYSA-N 0 0 270.266 0.458 1 0 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CN1C(=O)Nc2cccc(Cl)c2[C@@]12NC(=O)NC2=O ZINC000013455875 170551284 /nfs/dbraw/zinc/55/12/84/170551284.db2.gz ZAKILPRICWQPQH-LLVKDONJSA-N 0 0 280.671 0.810 1 0 CCAFRN OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCc3ccccc3O2)O1 ZINC000015936282 170682950 /nfs/dbraw/zinc/68/29/50/170682950.db2.gz JAQDGLMKQTUFFQ-CLWVCHIJSA-N 0 0 294.347 0.991 3 0 CCAFRN Nc1nccc(-c2c3ccnc(N)n3c3[nH]ccc(=O)c32)n1 ZINC000020149024 171037534 /nfs/dbraw/zinc/03/75/34/171037534.db2.gz RTHKPHCVZVYDFN-UHFFFAOYSA-N 0 0 293.290 0.797 1 0 in-vivo CCAFRN Cn1c2nn([C@@H]3C[C@H]4CC[C@@H]3C4)nc2c(=O)n(C)c1=O ZINC000026743809 171498004 /nfs/dbraw/zinc/49/80/04/171498004.db2.gz NSVHRFFIITVTLS-DJLDLDEBSA-N 0 0 275.312 0.190 1 0 CCAFRN CCS[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000028261920 171554780 /nfs/dbraw/zinc/55/47/80/171554780.db2.gz ZWPXGLDYWMZUND-OPRDCNLKSA-N 0 0 286.353 0.247 1 0 CCAFRN COC(=O)C(=O)Nc1c(C(N)=O)sc2n[nH]c(C)c21 ZINC000028565171 171563401 /nfs/dbraw/zinc/56/34/01/171563401.db2.gz 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571831758 /nfs/dbraw/zinc/83/17/58/571831758.db2.gz OWJATCNSNAVKNO-PETVEECXSA-N 0 0 280.320 0.600 1 0 endogenous,in-man CCAFRN CSCCC(NC(=O)[C@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-] ZINC000100386817 574417647 /nfs/dbraw/zinc/41/76/47/574417647.db2.gz OFEWLSQQFGZXQS-MRVPVSSYSA-N 0 0 286.357 0.434 1 0 endogenous,in-vitro CCAFRN CC(=O)N[C@H]1[C@H](N2CCC(C)CC2)C=C(C(=O)[O-])C[C@@H]1[NH3+] ZINC000014944948 581098663 /nfs/dbraw/zinc/09/86/63/581098663.db2.gz SBDOFJJFSSZHBK-BFHYXJOUSA-N 0 0 295.383 0.334 1 0 CCAFRN O=S1(=O)C=Cc2cc(-n3cc(CO)nn3)ccc2O1 ZINC000095582701 185012015 /nfs/dbraw/zinc/01/20/15/185012015.db2.gz FSIMAZIDIMSLOP-UHFFFAOYSA-N 0 0 279.277 0.453 1 0 CCAFRN CC1=C2C[C@H]3[C@H](CC[C@]3(C)O)[C@@](C)(O)C[C@]2(O)OC1=O ZINC000095919482 185031441 /nfs/dbraw/zinc/03/14/41/185031441.db2.gz DXGIJGSOOPTGDC-LCLLMFOLSA-N 0 0 282.336 0.870 1 0 biogenic,in-vitro CCAFRN COC(=O)N[C@@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000013136621 291203773 /nfs/dbraw/zinc/20/37/73/291203773.db2.gz 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292.401 0.740 1 0 CCAFRN COCCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1ccc[nH]1 ZINC000096063836 185084053 /nfs/dbraw/zinc/08/40/53/185084053.db2.gz BMQMUERCKUXYDA-NEPJUHHUSA-N 0 0 277.324 0.477 1 0 CCAFRN CC(=O)O[C@H](c1ccccc1)[C@@H](O)[C@@H]1OC(=O)C=C[C@@H]1O ZINC000015262732 290812677 /nfs/dbraw/zinc/81/26/77/290812677.db2.gz BWDGXQDVXMUNDT-ZGKBOVNRSA-N 0 0 292.287 0.494 1 0 biogenic,in-vitro CCAFRN COc1c(=O)c(=O)c1N[C@H](CO)Cc1ccccc1 ZINC000169323215 188657960 /nfs/dbraw/zinc/65/79/60/188657960.db2.gz YVTZDFMRUQSZEJ-JTQLQIEISA-N 0 0 261.277 0.307 1 0 CCAFRN COc1ccc(NC(=O)[C@@H]2CN(C)C(=O)C2=O)cc1 ZINC000169344661 188659856 /nfs/dbraw/zinc/65/98/56/188659856.db2.gz CUSDHSPDCMLEBT-SNVBAGLBSA-N 0 0 262.265 0.291 1 0 CCAFRN CN1C(=O)[C@H]2C=C[C@@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000000286526 388752187 /nfs/dbraw/zinc/75/21/87/388752187.db2.gz CKMSWRIKDHFUHM-LOWDOPEQSA-N 0 0 282.299 0.819 1 0 CCAFRN C[C@@H]1C[C@H](O)C2=C(CO)C(=O)O/C2=C/[C@@]2(C)CC[C@]1(O)O2 ZINC000195524294 130745819 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ZINC000027992161 171542488 /nfs/dbraw/zinc/54/24/88/171542488.db2.gz DAWUEIWDBSNDAM-YWVKMMECSA-N 0 0 254.286 0.233 1 0 CCAFRN COC[C@@H](NC(C)=O)C(=O)NCc1ccc(C)cc1 ZINC000045260903 175337150 /nfs/dbraw/zinc/33/71/50/175337150.db2.gz XZCFNPUYBNXHEM-CYBMUJFWSA-N 0 0 264.325 0.762 1 0 CCAFRN COc1cc2c(cc1O)N=C[C@H]1C[C@H](O)CN1C2=O ZINC000013385602 560216334 /nfs/dbraw/zinc/21/63/34/560216334.db2.gz JEWCIEJYMIAHBW-SFYZADRCSA-N 0 0 262.265 0.692 1 0 in-vitro CCAFRN C[C@H]1C(=O)[C@H](O)[C@]23C[C@H]1O[C@]2(C)O[C@@H]1C(=O)OC[C@@H](C)[C@@H]13 ZINC000100783489 571839950 /nfs/dbraw/zinc/83/99/50/571839950.db2.gz HQXFOQULVCDQQO-PQPTZXKFSA-N 0 0 296.319 0.266 1 0 endogenous,in-man CCAFRN C[C@H](O)C(NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000069487719 574416179 /nfs/dbraw/zinc/41/61/79/574416179.db2.gz WUEOIAFQRDKERE-WPRPVWTQSA-N 0 0 266.297 0.339 1 0 endogenous,in-vitro CCAFRN CC[C@@H](C)[C@H]([NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-] ZINC000100387023 574417811 /nfs/dbraw/zinc/41/78/11/574417811.db2.gz 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SYBDAXBOJJGQCQ-NDPMZMCLSA-N 0 0 299.367 0.284 1 0 CCAFRN [NH3+][C@@H](CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388063 574418107 /nfs/dbraw/zinc/41/81/07/574418107.db2.gz RRFJWTXIJBQKHO-JTQLQIEISA-N 0 0 291.307 0.431 1 0 endogenous,in-vitro CCAFRN CCCCCCNC(=O)n1cc(C)c(=O)[nH]c1=O ZINC000095591057 185014351 /nfs/dbraw/zinc/01/43/51/185014351.db2.gz VEEWGVTWJDZTKK-UHFFFAOYSA-N 0 0 253.302 0.983 1 0 CCAFRN CC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCC2)O[C@@H]1CO ZINC000095600503 185015334 /nfs/dbraw/zinc/01/53/34/185015334.db2.gz JGKZWUJZSXZCSK-HZSPNIEDSA-N 0 0 298.383 0.337 1 0 CCAFRN O=c1[nH]cc(-c2ccc(-c3nn[nH]n3)cc2)cc1O ZINC000096940251 185133629 /nfs/dbraw/zinc/13/36/29/185133629.db2.gz SXUVENKRPNZKQQ-UHFFFAOYSA-N 0 0 255.237 0.928 1 0 CCAFRN Cc1nc(NC(=O)N[C@@H]2CC(=O)N(C)C2)nn1C(C)C ZINC000063871222 293324171 /nfs/dbraw/zinc/32/41/71/293324171.db2.gz XQDBHXZTESJFMK-SECBINFHSA-N 0 0 280.332 0.520 1 0 CCAFRN CC1=C2C[C@H]3[C@](O)(CC[C@]3(C)O)[C@@](C)(O)C=C2OC1=O ZINC000085928413 179202760 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CC(NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488266 574416305 /nfs/dbraw/zinc/41/63/05/574416305.db2.gz DGZVAVNEGFWLFN-SNVBAGLBSA-N 0 0 252.270 0.683 1 0 endogenous,in-vitro CCAFRN COC(=O)c1cn(Cc2ccccc2C(=O)OC)nn1 ZINC000585143337 616963263 /nfs/dbraw/zinc/96/32/63/616963263.db2.gz DBZPEWIGNSPCPF-UHFFFAOYSA-N 0 0 275.264 0.900 2 0 CCAFRN Cc1ncnc2c1c(F)cn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O ZINC000095561023 185009302 /nfs/dbraw/zinc/00/93/02/185009302.db2.gz VVDCPQOMIGMJAF-JLLWLGSASA-N 0 0 279.271 0.074 1 0 CCAFRN Cc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2 ZINC000095583932 185012021 /nfs/dbraw/zinc/01/20/21/185012021.db2.gz TUBWIYFPDZJZPI-NSHDSACASA-N 0 0 258.277 0.756 1 0 CCAFRN O=C(CCCn1ccc(=O)[nH]c1=O)Nc1ccccc1 ZINC000084668668 178910931 /nfs/dbraw/zinc/91/09/31/178910931.db2.gz BGDOAHCQAIKPSB-UHFFFAOYSA-N 0 0 273.292 0.956 1 0 CCAFRN COC(=O)c1c(C(F)(F)F)nn(C)c(=O)c1OC ZINC000084738744 178923423 /nfs/dbraw/zinc/92/34/23/178923423.db2.gz PVAIJLCMABIBCO-UHFFFAOYSA-N 0 0 266.175 0.594 1 0 CCAFRN O=c1cc(N2CCCCC2)cnn1CCn1cncn1 ZINC000020538064 136581283 /nfs/dbraw/zinc/58/12/83/136581283.db2.gz CSCJUPLUBNCZAK-UHFFFAOYSA-N 0 0 274.328 0.525 1 0 CCAFRN CCCC12CN(C(C)=O)CC(C)(CN(C(C)=O)C1)[C@@H]2O ZINC000021149412 282629435 /nfs/dbraw/zinc/62/94/35/282629435.db2.gz JJIDZMDNSFQWGY-NFOMZHRRSA-N 0 0 282.384 0.864 1 0 CCAFRN O=c1[nH]c(=O)n([C@@H]2C=C[C@H](O)C2)cc1-c1cncs1 ZINC000169326035 188658680 /nfs/dbraw/zinc/65/86/80/188658680.db2.gz XPYYUQKIFLBYFQ-SFYZADRCSA-N 0 0 277.305 0.522 1 0 CCAFRN COC(=O)N[C@H](C)N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000169301252 291207563 /nfs/dbraw/zinc/20/75/63/291207563.db2.gz USYLMWXBABPHLP-GENCIFFESA-N 0 0 264.281 0.496 1 0 CCAFRN Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)C2)c(Cl)n1 ZINC000005372681 170090583 /nfs/dbraw/zinc/09/05/83/170090583.db2.gz KMURQHWZQUUEGV-FSDSQADBSA-N 0 0 283.719 0.366 1 0 CCAFRN Cc1nn(CC(=O)NC[C@H]2CCCO2)c(=O)c2cccn21 ZINC000006799563 170244941 /nfs/dbraw/zinc/24/49/41/170244941.db2.gz NLUMXKYVOHACFH-LLVKDONJSA-N 0 0 290.323 0.100 1 0 CCAFRN O=C1OC[C@@H](O[C@H]2CCCO2)[C@H]1O[C@@H]1CCCO1 ZINC000027084926 171506827 /nfs/dbraw/zinc/50/68/27/171506827.db2.gz IRTMYXPQLGVUBO-LMLFDSFASA-N 0 0 258.270 0.587 1 0 CCAFRN Nc1ncnc2c1ncn2[C@@H]1C=C(F)[C@H](CO)S1 ZINC000029395187 171597067 /nfs/dbraw/zinc/59/70/67/171597067.db2.gz PPXRDHYUFZTGIL-BQBZGAKWSA-N 0 0 267.289 0.868 1 0 CCAFRN O=C1C[C@@H](O)[C@@H]2O[C@H](c3ccccc3)[C@@H](O)[C@@H]2O1 ZINC000034218837 171834512 /nfs/dbraw/zinc/83/45/12/171834512.db2.gz GYCYBXCAAVSCJA-XTAFZBPGSA-N 0 0 250.250 0.164 1 0 CCAFRN Nc1nc2c(ncn2[C@@H]2C=C(F)[C@@H](CO)C2)c(=O)[nH]1 ZINC000040585015 174345647 /nfs/dbraw/zinc/34/56/47/174345647.db2.gz YJIZOGTWZXHBID-RITPCOANSA-N 0 0 265.248 0.109 1 0 CCAFRN Nc1nc2c(ncn2[C@@H]2C[C@@H](CO)C(F)(F)C2)c(=O)[nH]1 ZINC000040584641 174345688 /nfs/dbraw/zinc/34/56/88/174345688.db2.gz LFDVFGULRNNPEC-NTSWFWBYSA-N 0 0 285.254 0.281 1 0 CCAFRN Cc1cc(OCCO)nc2sc(C(N)=O)c(N)c21 ZINC000045258065 175336878 /nfs/dbraw/zinc/33/68/78/175336878.db2.gz NSNCFNCWEPXYRJ-UHFFFAOYSA-N 0 0 267.310 0.657 1 0 CCAFRN O=c1[nH]c2ccccc2n(Cn2nnc3ccccc32)c1=O ZINC000045353908 175362101 /nfs/dbraw/zinc/36/21/01/175362101.db2.gz XQDCNSSYMWQRMV-UHFFFAOYSA-N 0 0 293.286 0.940 1 0 CCAFRN [NH3+]Cc1ccc(NC(=O)N2C(=O)C[C@@H]2CC(=O)[O-])cc1 ZINC000169349961 188660550 /nfs/dbraw/zinc/66/05/50/188660550.db2.gz WMAYUSHYHMSHFY-SNVBAGLBSA-N 0 0 277.280 0.753 1 0 CCAFRN CCOC(=O)[C@]12CCC(=O)N1N(C)c1ncccc1N2 ZINC000013213550 134686802 /nfs/dbraw/zinc/68/68/02/134686802.db2.gz KDHNUVXFYQMVIC-ZDUSSCGKSA-N 0 0 276.296 0.740 1 0 CCAFRN C[C@H](O)[C@@H]1C[C@H](Cn2nnc3c2ncnc3N)C1(C)C ZINC000001861963 169761235 /nfs/dbraw/zinc/76/12/35/169761235.db2.gz YLJIKVLLFPVDGH-YIZRAAEISA-N 0 0 276.344 0.847 1 0 CCAFRN CCc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1 ZINC000004940073 170042832 /nfs/dbraw/zinc/04/28/32/170042832.db2.gz VLPQNEWDWXCJON-UHFFFAOYSA-N 0 0 297.318 0.603 1 0 CCAFRN CC(=O)Oc1ccccc1C(=O)OCS(C)(=O)=O ZINC000005166938 170073306 /nfs/dbraw/zinc/07/33/06/170073306.db2.gz PTLSEGBRIAKFIJ-UHFFFAOYSA-N 0 0 272.278 0.771 1 0 CCAFRN COC(=O)C1(C(=O)OC)N=C(C)O[C@@H]1c1ccccn1 ZINC000005582661 170116049 /nfs/dbraw/zinc/11/60/49/170116049.db2.gz DARPEOJHBGJNMS-SNVBAGLBSA-N 0 0 278.264 0.656 1 0 CCAFRN COC(=O)C1=C(C(=O)OC)[C@]2(C)CCC(=O)[C@H]1O2 ZINC000005940892 170159018 /nfs/dbraw/zinc/15/90/18/170159018.db2.gz WSAZVAMDOGNEAV-SKDRFNHKSA-N 0 0 254.238 0.149 1 0 CCAFRN CNc1nc(C)nc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F ZINC000006523575 170209885 /nfs/dbraw/zinc/20/98/85/170209885.db2.gz JGGATLHBDCQYHB-YVZVNANGSA-N 0 0 281.291 0.794 1 0 CCAFRN Nc1nc(F)nc2c1ncn2[C@H]1CS[C@H](CO)O1 ZINC000006585594 170216361 /nfs/dbraw/zinc/21/63/61/170216361.db2.gz FHYHYXRPVWILHN-RFZPGFLSSA-N 0 0 271.277 0.128 1 0 CCAFRN COC(=O)NC(C(=O)OC)(C(=O)OC)c1ccccc1 ZINC000008689920 170345946 /nfs/dbraw/zinc/34/59/46/170345946.db2.gz ZLYXNDWYDROEPS-UHFFFAOYSA-N 0 0 281.264 0.584 1 0 CCAFRN COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H](CO)N1 ZINC000026025606 171471487 /nfs/dbraw/zinc/47/14/87/171471487.db2.gz QDUFVBAKKVULTQ-RYUDHWBXSA-N 0 0 260.293 0.889 1 0 CCAFRN CCC[C@@H]1C[C@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O ZINC000027992175 171542203 /nfs/dbraw/zinc/54/22/03/171542203.db2.gz DAWUEIWDBSNDAM-KKZNHRDASA-N 0 0 254.286 0.233 1 0 CCAFRN CCCCC/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@H]2[C@@H]1O ZINC000031167463 171632850 /nfs/dbraw/zinc/63/28/50/171632850.db2.gz CBWMFTMZESYHBT-KWUVHTBZSA-N 0 0 254.326 0.915 1 0 CCAFRN OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(CCCc3ccccc3O2)O1 ZINC000036387523 172628363 /nfs/dbraw/zinc/62/83/63/172628363.db2.gz JAQDGLMKQTUFFQ-LQKXBSAESA-N 0 0 294.347 0.991 3 0 CCAFRN CC(C)Cn1c2[nH]c(N3CCCC3)nc2c(=O)[nH]c1=O ZINC000038393505 174141340 /nfs/dbraw/zinc/14/13/40/174141340.db2.gz KHQOTPZSYMSVHB-UHFFFAOYSA-N 0 0 277.328 0.669 1 0 in-vitro CCAFRN CC(=O)c1c(C[S@](C)=O)nc2ccccc2[n+]1[O-] ZINC000040465670 174274592 /nfs/dbraw/zinc/27/45/92/174274592.db2.gz LDXNWKGUDPXPTQ-GOSISDBHSA-N 0 0 264.306 0.949 1 0 CCAFRN O=C1C=CC(=O)N1Cc1ccc(CN2C(=O)C=CC2=O)cc1 ZINC000045245068 175336299 /nfs/dbraw/zinc/33/62/99/175336299.db2.gz XFRPTDABLAIJMY-UHFFFAOYSA-N 0 0 296.282 0.537 1 0 in-vivo CCAFRN CCCn1cnc(C[C@H](OCC[NH2+]C)C(=O)[O-])c1 ZINC000045336942 175360679 /nfs/dbraw/zinc/36/06/79/175360679.db2.gz ZVHHWSNDCRFPAT-NSHDSACASA-N 0 0 255.318 0.525 1 0 CCAFRN [NH3+]CC(=O)N1[C@H](C(=O)[O-])CS[C@H]1c1ccccc1 ZINC000071329133 176123826 /nfs/dbraw/zinc/12/38/26/176123826.db2.gz XTZYJEHDSZEADM-ONGXEEELSA-N 0 0 266.322 0.673 1 0 CCAFRN COC[C@H](O)[C@H](O)c1ccc(S(C)(=O)=O)cc1 ZINC000072125753 176320413 /nfs/dbraw/zinc/32/04/13/176320413.db2.gz OMFXADSYEFJJKD-WDEREUQCSA-N 0 0 260.311 0.131 1 0 CCAFRN CC1(C)OC[C@]2(O1)OC[C@@H]1OC(C)(C)O[C@@H]1[C@H]2O ZINC000034520208 281417480 /nfs/dbraw/zinc/41/74/80/281417480.db2.gz NFHXOQDPQIQPKT-APOZVJGGSA-N 0 0 260.286 0.377 1 0 CCAFRN Cc1cc2ncn([C@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2cc1C ZINC000004096882 571685770 /nfs/dbraw/zinc/68/57/70/571685770.db2.gz HLRUKOJSWOKCPP-RFGFWPKPSA-N 0 0 278.308 0.265 1 0 endogenous,in-man CCAFRN CC(C)C[C@@H]([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000069487312 574416016 /nfs/dbraw/zinc/41/60/16/574416016.db2.gz RRLRRZYVNKCFRM-SECBINFHSA-N 0 0 268.317 0.727 1 0 endogenous,in-vitro CCAFRN [NH3+][C@H](CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388058 574418137 /nfs/dbraw/zinc/41/81/37/574418137.db2.gz RRFJWTXIJBQKHO-SNVBAGLBSA-N 0 0 291.307 0.431 1 0 endogenous,in-vitro CCAFRN C[C@H](O)[C@H]([NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100388324 574418257 /nfs/dbraw/zinc/41/82/57/574418257.db2.gz DABSFBJBWRWIDI-KWQFWETISA-N 0 0 266.297 0.339 1 0 endogenous,in-vitro CCAFRN C[C@H](O)[C@H]([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100388417 574418273 /nfs/dbraw/zinc/41/82/73/574418273.db2.gz ICNKDELGOANVTF-CPCISQLKSA-N 0 0 282.296 0.044 1 0 endogenous,in-vitro CCAFRN [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)[O-] ZINC000100388567 574418325 /nfs/dbraw/zinc/41/83/25/574418325.db2.gz VIYDQLAMGWUMIS-JTQLQIEISA-N 0 0 291.307 0.431 1 0 endogenous,in-vitro CCAFRN Cc1nnc2sc(Cc3sc(N)nc3O)nn12 ZINC000101273724 581091446 /nfs/dbraw/zinc/09/14/46/581091446.db2.gz ZQCTWYIBQJNZCK-UHFFFAOYSA-N 0 0 268.327 0.829 1 0 CCAFRN [O-][n+]1nc(NC2CC2)[n+]([O-])c2ccc(Cl)cc21 ZINC000103070550 185806154 /nfs/dbraw/zinc/80/61/54/185806154.db2.gz PKIVYCABKBPSRW-UHFFFAOYSA-N 0 0 252.661 0.729 1 0 CCAFRN O=C(NN1CCOCC1)C(=O)c1c[nH]c2ccccc12 ZINC000103248228 185820393 /nfs/dbraw/zinc/82/03/93/185820393.db2.gz GZZQNYBLJVFMSJ-UHFFFAOYSA-N 0 0 273.292 0.714 1 0 CCAFRN CN1C(=O)[C@@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000004256531 347992368 /nfs/dbraw/zinc/99/23/68/347992368.db2.gz CKMSWRIKDHFUHM-YVECIDJPSA-N 0 0 282.299 0.819 1 0 CCAFRN CCOc1ccccc1[C@H](O)Cn1cc(CO)nn1 ZINC000585143609 359254023 /nfs/dbraw/zinc/25/40/23/359254023.db2.gz WNMJCOOABKOGAY-GFCCVEGCSA-N 0 0 263.297 0.903 2 0 CCAFRN NC(=O)c1ccc2c(c1)nnn(-c1ccccc1)c2=O ZINC000002523453 169802202 /nfs/dbraw/zinc/80/22/02/169802202.db2.gz UBZAINQHXGXCLB-UHFFFAOYSA-N 0 0 266.260 0.880 1 0 CCAFRN NC(=[NH2+])Nc1cc(C(=O)[O-])ccc1N1C(=O)CC[C@H]1CO ZINC000003597307 169900595 /nfs/dbraw/zinc/90/05/95/169900595.db2.gz JKEFEWCCNRASGF-QMMMGPOBSA-N 0 0 292.295 0.178 1 0 CCAFRN Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@@H](CO)C2)c(=S)[nH]1 ZINC000005410567 170095358 /nfs/dbraw/zinc/09/53/58/170095358.db2.gz AJXWRHSYGALQIU-DSYKOEDSSA-N 0 0 281.341 0.375 1 0 CCAFRN COc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@@H]1F ZINC000005839066 170145566 /nfs/dbraw/zinc/14/55/66/170145566.db2.gz YATGIHKVERDKLB-PTZCXBDSSA-N 0 0 268.248 0.453 1 0 CCAFRN CN1C(=O)NC(=O)[C@@](C)(C2=C[C@@H](O)CCC2)C1=O ZINC000006067252 170173884 /nfs/dbraw/zinc/17/38/84/170173884.db2.gz YHCGILGEMWNROZ-QPUJVOFHSA-N 0 0 252.270 0.172 1 0 endogenous,world CCAFRN CC(=O)N[C@@H](C(=O)NCc1ccccc1)n1cncn1 ZINC000027080736 171506617 /nfs/dbraw/zinc/50/66/17/171506617.db2.gz GCIWBWPDUSETMS-GFCCVEGCSA-N 0 0 273.296 0.229 1 0 CCAFRN Oc1cccc2cccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c12 ZINC000028572029 171564703 /nfs/dbraw/zinc/56/47/03/171564703.db2.gz KBUBDCMCPHONLU-KAOXEZKKSA-N 0 0 292.287 0.363 1 0 CCAFRN [NH3+][C@@H](CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)[O-] ZINC000042922509 174917202 /nfs/dbraw/zinc/91/72/02/174917202.db2.gz JCDOQLSUYGEMKH-QMMMGPOBSA-N 0 0 281.699 0.963 1 0 CCAFRN C[C@@H]1CC=C2[C@@]13C[C@@]1(O)O[C@H](OC[C@]2(C)[C@@]1(C)O)[C@@H]3O ZINC000095913509 560056751 /nfs/dbraw/zinc/05/67/51/560056751.db2.gz ABPRNZFKAHLYNW-UQCWRGLOSA-N 0 0 282.336 0.536 1 0 biogenic,in-vitro CCAFRN Cc1cc2c(c(CO)c1CCO)C(=O)[C@@H](C)[C@@H]2O ZINC000014682959 560224255 /nfs/dbraw/zinc/22/42/55/560224255.db2.gz VUTYSCZGARSHDC-SDBXPKJASA-N 0 0 250.294 0.888 3 0 biogenic,in-vitro CCAFRN C[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(Cl)c[n+]([O-])c2O1 ZINC000029553003 581093842 /nfs/dbraw/zinc/09/38/42/581093842.db2.gz PDGNPUKHQOYMGH-GCXOYZPQSA-N 0 0 283.671 0.179 1 0 CCAFRN Cc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2 ZINC000095583931 185013188 /nfs/dbraw/zinc/01/31/88/185013188.db2.gz TUBWIYFPDZJZPI-LLVKDONJSA-N 0 0 258.277 0.756 1 0 CCAFRN COCCN1C(=O)CSC[C@@]1(C)C(=O)NC(C)C ZINC000095600597 185015336 /nfs/dbraw/zinc/01/53/36/185015336.db2.gz MJRFWFRDTPZAAZ-LBPRGKRZSA-N 0 0 274.386 0.492 3 0 CCAFRN O=C1OC2(CCCCC2)c2ccn(C[C@@H](O)CO)c(=O)c21 ZINC000096909526 185129432 /nfs/dbraw/zinc/12/94/32/185129432.db2.gz KANYXCSECQRFST-SNVBAGLBSA-N 0 0 293.319 0.531 1 0 CCAFRN CC1=C(Sc2ccncc2)[C@@H]2C(=O)NC(=N)N[C@@H]2N1 ZINC000100046989 185703644 /nfs/dbraw/zinc/70/36/44/185703644.db2.gz DRUJUIJESUAWRA-WPRPVWTQSA-N 0 0 275.337 0.395 1 0 CCAFRN CC[C@H](CO)COC(=O)/C=C/C(=O)OC[C@H](CC)CO ZINC000005813338 170142521 /nfs/dbraw/zinc/14/25/21/170142521.db2.gz KJSUWENZDJFREL-IEVRTODYSA-N 0 0 288.340 0.666 1 0 CCAFRN COC(=O)C1(C(=O)OC)N=C(C)O[C@@H]1c1ccoc1 ZINC000005964544 170163455 /nfs/dbraw/zinc/16/34/55/170163455.db2.gz GAVZXSNXGWKFHP-SECBINFHSA-N 0 0 267.237 0.854 1 0 CCAFRN Cc1csc2nc(CNS(=O)(=O)N(C)C)cn12 ZINC000006529938 170210913 /nfs/dbraw/zinc/21/09/13/170210913.db2.gz PNHGLQDPJHKMBN-UHFFFAOYSA-N 0 0 274.371 0.600 3 0 CCAFRN Nc1nc(F)nc2c1ncn2[C@H]1O[C@@H](CO)C=C1F ZINC000006585565 170216357 /nfs/dbraw/zinc/21/63/57/170216357.db2.gz CIKPRBCQERHFKS-MOFOKWOHSA-N 0 0 269.211 0.291 1 0 CCAFRN Nc1nc2c(ncn2/C=C2\C[C@H]2CO)c(Cl)n1 ZINC000026384029 171481368 /nfs/dbraw/zinc/48/13/68/171481368.db2.gz KKBVYTNBEFLMBF-NWKRWUBRSA-N 0 0 251.677 0.915 1 0 CCAFRN COC(=O)c1cc2[nH]c(=O)c(=O)oc2c(OC)c1 ZINC000026648797 171494328 /nfs/dbraw/zinc/49/43/28/171494328.db2.gz QTHVXCHGNQXBNP-UHFFFAOYSA-N 0 0 251.194 0.689 1 0 CCAFRN CCOC(=O)CS[C@H]1N[C@@H](C(=O)OC)C[C@@H]1OC ZINC000031896510 171656177 /nfs/dbraw/zinc/65/61/77/171656177.db2.gz IBWZRQAAHKXHOY-KHQFGBGNSA-N 0 0 277.342 0.159 1 0 CCAFRN C=CS(=O)(=O)c1no[n+]([O-])c1-c1ccccc1 ZINC000038264426 174138326 /nfs/dbraw/zinc/13/83/26/174138326.db2.gz FIEFCSQRETURJU-UHFFFAOYSA-N 0 0 252.251 0.892 1 0 CCAFRN COc1cc2cc(C[C@H](O)CO)c(=O)oc2c(OC)c1 ZINC000045393177 175375960 /nfs/dbraw/zinc/37/59/60/175375960.db2.gz RPZDSVSPOBWCOC-JTQLQIEISA-N 0 0 280.276 0.706 1 0 CCAFRN Cc1nn2c(Cc3ccc(O)cc3)nnc2nc1N ZINC000072180867 176334440 /nfs/dbraw/zinc/33/44/40/176334440.db2.gz KDBZYWNVPKBAMG-UHFFFAOYSA-N 0 0 256.269 0.706 1 0 CCAFRN COc1ccc([C@@H](O)CN(C)N)c(OC)c1OC ZINC000064485761 525205621 /nfs/dbraw/zinc/20/56/21/525205621.db2.gz BFPHJTDYFNZRPQ-VIFPVBQESA-N 0 0 256.302 0.551 1 0 CCAFRN NC(=[NH2+])NCCC[C@H](NC(=O)c1cccs1)C(=O)[O-] ZINC000049019436 526817826 /nfs/dbraw/zinc/81/78/26/526817826.db2.gz BGIBGLTWGAHEGH-ZETCQYMHSA-N 0 0 284.341 0.194 1 0 CCAFRN [NH3+]C[C@@H](O)c1cc(O)c2c(c1)SC[C@@H](C(=O)[O-])N2 ZINC000053276220 527206569 /nfs/dbraw/zinc/20/65/69/527206569.db2.gz NNEDMDQIBPTJRS-POYBYMJQSA-N 0 0 270.310 0.355 1 0 CCAFRN CCCC[C@@H](NC(C)=O)[C@@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000118697276 581097022 /nfs/dbraw/zinc/09/70/22/581097022.db2.gz FOEDJODWGAJPQM-YFKTTZPYSA-N 0 0 298.387 0.644 1 0 CCAFRN CC(=O)N[C@H]1[C@H](N2CCCCC2)C=C(C(=O)[O-])C[C@@H]1[NH3+] ZINC000014944934 581098666 /nfs/dbraw/zinc/09/86/66/581098666.db2.gz FVJJBGPSFGVUKN-YNEHKIRRSA-N 0 0 281.356 0.088 1 0 CCAFRN Nc1nc(=O)c2c([nH]1)N(Cc1cccs1)[C@@H](N)N2 ZINC000027746940 581100104 /nfs/dbraw/zinc/10/01/04/581100104.db2.gz QBNDMLFHVRRQSV-JTQLQIEISA-N 0 0 264.314 0.088 1 0 CCAFRN COc1cc2c(cc1C)[C@@](O)(C(C)C)[C@H](O)[C@@H](O)[C@]2(C)O ZINC000095562968 185008926 /nfs/dbraw/zinc/00/89/26/185008926.db2.gz ZVZHQJHYUIHXPZ-FPCVCCKLSA-N 0 0 296.363 0.790 1 0 CCAFRN COCCN1C(=O)CSC[C@]1(C)C(=O)NC(C)C ZINC000095600598 185015044 /nfs/dbraw/zinc/01/50/44/185015044.db2.gz MJRFWFRDTPZAAZ-GFCCVEGCSA-N 0 0 274.386 0.492 3 0 CCAFRN CC[S@@](=O)C(=O)N(C)CCCC[S@@](C)=O ZINC000096931480 185132142 /nfs/dbraw/zinc/13/21/42/185132142.db2.gz KXPNDJLYOUEEBP-GJZGRUSLSA-N 0 0 253.389 0.966 1 0 CCAFRN C[C@@H](OC(=O)C12C[C@H]3C[C@H](CC(O)(C3)C1)C2)C(N)=O ZINC000012531331 296204626 /nfs/dbraw/zinc/20/46/26/296204626.db2.gz 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/nfs/dbraw/zinc/36/13/37/175361337.db2.gz DMVLIUQDMOGUQG-SOUVJXGZSA-N 0 0 288.347 0.891 1 0 CCAFRN COC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)CS1 ZINC000045392947 175375798 /nfs/dbraw/zinc/37/57/98/175375798.db2.gz YPIJNJPUBBGGDN-SFYZADRCSA-N 0 0 287.297 0.197 1 0 CCAFRN O=C1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)CC[C@H]2N1 ZINC000071316521 176122047 /nfs/dbraw/zinc/12/20/47/176122047.db2.gz NESIHZHQKQDCCC-BXKDBHETSA-N 0 0 298.339 0.725 1 0 CCAFRN Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)C2CC=CC2)cn1 ZINC000096069956 294242153 /nfs/dbraw/zinc/24/21/53/294242153.db2.gz WCGGNKVCCYUJJC-KBPBESRZSA-N 0 0 275.352 0.891 1 0 CCAFRN Cc1c2c(cc(CO)c1CCO)[C@@H](O)[C@](C)(CO)C2=O ZINC000014683005 560224225 /nfs/dbraw/zinc/22/42/25/560224225.db2.gz XVBJLHAEOBVHTB-HIFRSBDPSA-N 0 0 280.320 0.250 1 0 biogenic,in-vitro CCAFRN C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-] ZINC000014684514 560224378 /nfs/dbraw/zinc/22/43/78/560224378.db2.gz ZFOMKMMPBOQKMC-OPRDCNLKSA-N 0 0 255.318 0.164 1 0 in-vitro CCAFRN CC(=O)[C@@]1(C)O[C@]2(C)O[C@](C)(C(C)=O)C[C@]2(O)O1 ZINC000149473035 571850801 /nfs/dbraw/zinc/85/08/01/571850801.db2.gz TXTNKDRGVWKECN-BJDJZHNGSA-N 0 0 258.270 0.511 1 0 endogenous,in-man CCAFRN C/C=C\[C@@H]1C[C@H](C(=O)[O-])[NH2+][C@H]1[C@@H](NC(C)=O)[C@@H](O)CC ZINC000029040224 581097067 /nfs/dbraw/zinc/09/70/67/581097067.db2.gz AMKLTRGJKNOUNJ-YBVZABDUSA-N 0 0 284.356 0.269 1 0 CCAFRN C[C@@H](CCSCC[C@H]([NH3+])C(=O)[O-])CC[C@H]([NH3+])C(=O)[O-] ZINC000095552084 185008513 /nfs/dbraw/zinc/00/85/13/185008513.db2.gz DIYYUYXXASDSMO-UTLUCORTSA-N 0 0 292.401 0.740 1 0 CCAFRN O=C([C@H]1CCCO1)N1CC[C@H](O)[C@@H]1Cc1cccnc1 ZINC000096069926 185085837 /nfs/dbraw/zinc/08/58/37/185085837.db2.gz OJQJYCQQTFTHLR-MELADBBJSA-N 0 0 276.336 0.765 1 0 CCAFRN c1cc(CN2C[C@@H]3[C@H](C2)OCCN3CC2CC2)n[nH]1 ZINC000096081689 185090599 /nfs/dbraw/zinc/09/05/99/185090599.db2.gz ONOIOAHICORJKW-KGLIPLIRSA-N 0 0 262.357 0.705 1 0 CCAFRN CC(C)CNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO ZINC000096917902 185130229 /nfs/dbraw/zinc/13/02/29/185130229.db2.gz YONAGXAWHKLDFZ-LBPRGKRZSA-N 0 0 288.388 0.034 1 0 CCAFRN C[C@@H]1CN(C(=O)CCN2CCOCC2)CC[C@]1(C)O ZINC000091650336 180216225 /nfs/dbraw/zinc/21/62/25/180216225.db2.gz YGIVUPLWXHPEGI-OCCSQVGLSA-N 0 0 270.373 0.328 1 0 CCAFRN [NH3+][C@@H](CCC(=O)Nc1cc(O)ccc1O)C(=O)[O-] ZINC000169323904 188658027 /nfs/dbraw/zinc/65/80/27/188658027.db2.gz FKMOGPPYTGSTSG-ZETCQYMHSA-N 0 0 254.242 0.228 1 0 CCAFRN COCCNC(=O)Cn1cnc2sc(C)cc2c1=O ZINC000002927705 169844894 /nfs/dbraw/zinc/84/48/94/169844894.db2.gz RBAFUEWUAABJHI-UHFFFAOYSA-N 0 0 281.337 0.529 1 0 CCAFRN O=C1Sc2ccccc2C(=O)N2C[S@](=O)C[C@H]12 ZINC000006002933 170167324 /nfs/dbraw/zinc/16/73/24/170167324.db2.gz VBUIEIUQVRTEJW-RBHXEPJQSA-N 0 0 267.331 0.850 1 0 CCAFRN O=C1C[C@@]2(C(=O)N1)c1cc(Cl)cc3c1N(CCO3)C2=O ZINC000006091371 170174887 /nfs/dbraw/zinc/17/48/87/170174887.db2.gz WSLOHMLGIVSUPR-ZDUSSCGKSA-N 0 0 292.678 0.363 1 0 CCAFRN CCCCSc1c(C)c(=O)[nH]c(=O)n1COCCO ZINC000006379492 170196141 /nfs/dbraw/zinc/19/61/41/170196141.db2.gz TZNNJCUFROCSJV-UHFFFAOYSA-N 0 0 288.369 0.704 1 0 CCAFRN CN1C(=O)c2ccc(Cl)cc2[C@@]2(CC(=O)N2)C1=O ZINC000013601453 170567904 /nfs/dbraw/zinc/56/79/04/170567904.db2.gz UARAPNWLIOYPNK-LBPRGKRZSA-N 0 0 264.668 0.667 1 0 CCAFRN CN1C(=O)c2ccc(F)cc2[C@@]2(CC(=O)NC2=O)C1=O ZINC000013805855 170596030 /nfs/dbraw/zinc/59/60/30/170596030.db2.gz NUWAXBLRYLFKMD-CYBMUJFWSA-N 0 0 276.223 0.563 1 0 CCAFRN OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(Cc3ccccc3CO2)O1 ZINC000015933827 170682359 /nfs/dbraw/zinc/68/23/59/170682359.db2.gz GDFYVUADKOQXIF-APIJFGDWSA-N 0 0 280.320 0.349 3 0 CCAFRN CC1(C)[C@H](n2nnc3c2nc(N)[nH]c3=O)C[C@@H]1CCCO ZINC000028637096 171567856 /nfs/dbraw/zinc/56/78/56/171567856.db2.gz GOOFAEIPCMVHFQ-JGVFFNPUSA-N 0 0 292.343 0.457 1 0 CCAFRN CC1(C)[C@H](CO)C[C@@H]1Cn1cnc2c1nc(N)nc2N ZINC000028637057 171567895 /nfs/dbraw/zinc/56/78/95/171567895.db2.gz HRRVYWGOJHEYJI-SFYZADRCSA-N 0 0 276.344 0.645 1 0 CCAFRN CCCn1cnc(C[C@@H](OCC[NH2+]C)C(=O)[O-])c1 ZINC000045336944 175360916 /nfs/dbraw/zinc/36/09/16/175360916.db2.gz ZVHHWSNDCRFPAT-LLVKDONJSA-N 0 0 255.318 0.525 1 0 CCAFRN CC[C@H](C)[C@H]([NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-] ZINC000100387027 574417773 /nfs/dbraw/zinc/41/77/73/574417773.db2.gz FCHBEKZLXKCNHS-RCOVLWMOSA-N 0 0 259.306 0.027 1 0 endogenous,in-vitro CCAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100388316 574418247 /nfs/dbraw/zinc/41/82/47/574418247.db2.gz DABSFBJBWRWIDI-LDYMZIIASA-N 0 0 266.297 0.339 1 0 endogenous,in-vitro CCAFRN O=[N+]([O-])OC[C@@H](COc1ccccc1)O[N+](=O)[O-] ZINC000095555961 185008524 /nfs/dbraw/zinc/00/85/24/185008524.db2.gz NLMRNCKUCGIIGW-SECBINFHSA-N 0 0 258.186 0.851 1 0 CCAFRN CC(C)[C@@H](O)C(=O)N/C=C\C=C/NC(=O)[C@H](O)C(C)C ZINC000095561339 185009298 /nfs/dbraw/zinc/00/92/98/185009298.db2.gz VSUBZAVPZZDZOR-HDRFSLPGSA-N 0 0 284.356 0.280 1 0 CCAFRN Cc1noc(C)c1Cn1ccc(=O)c(S(N)(=O)=O)c1 ZINC000095560302 185009536 /nfs/dbraw/zinc/00/95/36/185009536.db2.gz GHNSCOXWAUFVMZ-UHFFFAOYSA-N 0 0 283.309 0.149 1 0 CCAFRN O=C1c2cc(O)ccc2CN1[C@H]1CCC(=O)NC1=O ZINC000095582450 185012763 /nfs/dbraw/zinc/01/27/63/185012763.db2.gz VOTVGZSDHZUGID-JTQLQIEISA-N 0 0 260.249 0.153 1 0 CCAFRN O=C(C=C1CC(=O)NC(=O)N1)NCc1ccc(Cl)cc1 ZINC000002712819 169821848 /nfs/dbraw/zinc/82/18/48/169821848.db2.gz NVAVJMPQPXAMKX-UHFFFAOYSA-N 0 0 293.710 0.576 3 0 CCAFRN CN1C(=O)[C@@H](C(N)=O)[C@@H]2C[C@@]1(C)Oc1ccccc12 ZINC000001862451 169761376 /nfs/dbraw/zinc/76/13/76/169761376.db2.gz OASASJFONJEUJL-GLXFQSAKSA-N 0 0 260.293 0.842 1 0 CCAFRN CCCNS(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1 ZINC000004881954 170035605 /nfs/dbraw/zinc/03/56/05/170035605.db2.gz QZAPNOFJKLQKDQ-UHFFFAOYSA-N 0 0 297.340 0.359 3 0 CCAFRN CON=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F ZINC000006483146 170204777 /nfs/dbraw/zinc/20/47/77/170204777.db2.gz AOUYQUYQAYGJFT-OKTBNZSVSA-N 0 0 283.263 0.418 1 0 CCAFRN CC(=O)Cn1c(=O)[nH]c2[nH]c(C3CCCC3)nc2c1=O ZINC000013833550 170602668 /nfs/dbraw/zinc/60/26/68/170602668.db2.gz HHMRMOJSPJAOSO-UHFFFAOYSA-N 0 0 276.296 0.660 1 0 CCAFRN COC(=O)N=C1N[C@H](c2ccc(CO)cc2)CN1C ZINC000027713229 171529812 /nfs/dbraw/zinc/52/98/12/171529812.db2.gz IJXRSBSOLPHDGX-NSHDSACASA-N 0 0 263.297 0.877 1 0 CCAFRN CCCC[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)OCC ZINC000028016639 171544841 /nfs/dbraw/zinc/54/48/41/171544841.db2.gz UOYRNHYKJKISNA-IUCAKERBSA-N 0 0 274.317 0.027 1 0 CCAFRN COc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3ON2C)cc1 ZINC000028647517 171568887 /nfs/dbraw/zinc/56/88/87/171568887.db2.gz FHXNPMXDHXSVKV-QJPTWQEYSA-N 0 0 276.292 0.597 1 0 CCAFRN CN1C(=O)[C@H](C(N)=O)[C@@H]2C[C@@]1(C)Oc1ccccc12 ZINC000031900903 171657213 /nfs/dbraw/zinc/65/72/13/171657213.db2.gz OASASJFONJEUJL-OLUVUFQESA-N 0 0 260.293 0.842 1 0 CCAFRN Nc1nc2c(ncn2[C@H]2C=C(F)[C@H](CO)C2)c(=O)[nH]1 ZINC000040585017 174345757 /nfs/dbraw/zinc/34/57/57/174345757.db2.gz YJIZOGTWZXHBID-NTSWFWBYSA-N 0 0 265.248 0.109 1 0 CCAFRN COC[C@H](O)[C@H](OC)c1ccc(S(C)(=O)=O)cc1 ZINC000072125754 176320698 /nfs/dbraw/zinc/32/06/98/176320698.db2.gz IAJWLNCFEOAOGP-NWDGAFQWSA-N 0 0 274.338 0.785 1 0 CCAFRN CCOC(=O)Cc1nsnc1N1CCOCC1 ZINC000049046313 520914963 /nfs/dbraw/zinc/91/49/63/520914963.db2.gz OKFNASRXZNZKNO-UHFFFAOYSA-N 0 0 257.315 0.480 1 0 CCAFRN CC1(C)[C@H](O)CC(=O)[C@]23C(=O)O[C@@H]4OCC(=CC[C@@H]21)[C@@H]43 ZINC000230084503 574420349 /nfs/dbraw/zinc/42/03/49/574420349.db2.gz GXDBSAJFXBTPQJ-VGBWGTMZSA-N 0 0 278.304 0.808 1 0 endogenous,in-man CCAFRN CC(=O)[C@]1(C)C[C@]2(O)O[C@](C)(C(C)=O)O[C@]2(C)O1 ZINC000005434378 574412519 /nfs/dbraw/zinc/41/25/19/574412519.db2.gz TXTNKDRGVWKECN-USZNOCQGSA-N 0 0 258.270 0.511 1 0 endogenous,in-man CCAFRN [NH3+][C@H](Cc1cc2ccccc2[nH]1)C(=O)NCC(=O)[O-] ZINC000069486130 574415653 /nfs/dbraw/zinc/41/56/53/574415653.db2.gz QIVBYNPDBYNOHV-SNVBAGLBSA-N 0 0 261.281 0.239 1 0 endogenous,in-vitro CCAFRN O=c1[nH]cnc2c1nnn2[C@@H]1c2ccccc2C[C@H]1O ZINC000095560772 185009524 /nfs/dbraw/zinc/00/95/24/185009524.db2.gz LYGHQSJFSMVZEF-MWLCHTKSSA-N 0 0 269.264 0.433 1 0 CCAFRN CCC[C@@H](O)c1nc2c(nc(-n3nccn3)n2C)c(N)n1 ZINC000096908110 185127426 /nfs/dbraw/zinc/12/74/26/185127426.db2.gz WGABQFRWHDCFEU-SSDOTTSWSA-N 0 0 288.315 0.360 1 0 CCAFRN CCC(CC)[C@H](NC(C)=O)[C@H]1[C@H]([NH3+])C[C@H](C(=O)[O-])[C@H]1O ZINC000034031444 282278711 /nfs/dbraw/zinc/27/87/11/282278711.db2.gz LUBKBQAAWUOYOW-CKIKVBCHSA-N 0 0 286.372 0.336 1 0 CCAFRN COC(=O)[C@@H]1OC(C)(C(C)(C)C)O[C@@H]1C(=O)OC ZINC000018086656 291607640 /nfs/dbraw/zinc/60/76/40/291607640.db2.gz VVRYAWDAVLPGOD-ITGSWZIZSA-N 0 0 260.286 0.879 1 0 CCAFRN Nc1nc(Cl)cc(NC[C@]2(CO)CC[C@@H](O)C2)n1 ZINC000001645745 169732592 /nfs/dbraw/zinc/73/25/92/169732592.db2.gz AAOOWHDBDCRODB-HQJQHLMTSA-N 0 0 272.736 0.648 1 0 CCAFRN CN1[C@@H](c2ccccc2)CS(=O)(=O)CS1(=O)=O ZINC000005887672 170150164 /nfs/dbraw/zinc/15/01/64/170150164.db2.gz MUXGWCFGCIBVPR-SNVBAGLBSA-N 0 0 275.351 0.375 1 0 CCAFRN CN1C(=O)NC(=O)[C@](C)(C2=C[C@@H](O)CCC2)C1=O ZINC000006032028 170169686 /nfs/dbraw/zinc/16/96/86/170169686.db2.gz YHCGILGEMWNROZ-UFBFGSQYSA-N 0 0 252.270 0.172 1 0 endogenous,world CCAFRN OC[C@H]1O[C@H](On2cnc3c2ncnc3Cl)CS1 ZINC000006585405 170216460 /nfs/dbraw/zinc/21/64/60/170216460.db2.gz WIJMQZGOKDDMLA-RITPCOANSA-N 0 0 288.716 0.316 1 0 CCAFRN C[S@@](=O)Cc1ccc(C(=O)[O-])cc1NC(N)=[NH2+] ZINC000013606710 170569011 /nfs/dbraw/zinc/56/90/11/170569011.db2.gz BUOBJFFQCIENKD-KRWDZBQOSA-N 0 0 255.299 0.569 1 0 CCAFRN CN1C(=O)c2ccc(Cl)cc2[C@]2(CC(=O)NC2=O)C1=O ZINC000013805864 170596174 /nfs/dbraw/zinc/59/61/74/170596174.db2.gz NXVVCYVGZVGQBB-ZDUSSCGKSA-N 0 0 292.678 0.237 1 0 CCAFRN CCCn1c(=O)c2nc(-c3ccncc3)[nH]c2n(C)c1=O ZINC000013821378 170598754 /nfs/dbraw/zinc/59/87/54/170598754.db2.gz CDTBWWVNHURNOY-UHFFFAOYSA-N 0 0 285.307 0.895 1 0 CCAFRN CCCn1c2[nH]cnc2c(=O)n(CCOCC)c1=O ZINC000013827055 170601309 /nfs/dbraw/zinc/60/13/09/170601309.db2.gz QCSLRZBRLROSLD-UHFFFAOYSA-N 0 0 266.301 0.333 1 0 CCAFRN CCn1cnc(NC(=O)NCc2nc(C)c(C)n2C)n1 ZINC000020866306 171276651 /nfs/dbraw/zinc/27/66/51/171276651.db2.gz AISPNHCKZGJUFL-UHFFFAOYSA-N 0 0 277.332 0.970 1 0 CCAFRN C[C@H]1S[C@@H](OC2CCCCC2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026153936 171473064 /nfs/dbraw/zinc/47/30/64/171473064.db2.gz LESIQYYGUHGGOQ-AZOIZPIDSA-N 0 0 262.371 0.880 1 0 CCAFRN OC[C@@H]1CC[C@@H](n2cnc3c2ncnc3OCCF)O1 ZINC000027302429 171512239 /nfs/dbraw/zinc/51/22/39/171512239.db2.gz RONPCPNQIGEVAA-IUCAKERBSA-N 0 0 282.275 0.845 1 0 CCAFRN C[C@@H](CC(=O)OC(C)(C)C)NC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000027648178 171526777 /nfs/dbraw/zinc/52/67/77/171526777.db2.gz VXJUHPWDEVGFDT-JGVFFNPUSA-N 0 0 274.317 0.025 1 0 CCAFRN CC(C)c1cn([C@H]2C[C@@H](O)[C@H](CO)S2)c(=O)[nH]c1=O ZINC000027877721 171535672 /nfs/dbraw/zinc/53/56/72/171535672.db2.gz SPOAVKIVMOYLQL-KXUCPTDWSA-N 0 0 286.353 0.017 1 0 CCAFRN [NH3+]C1(C(=O)[O-])CC(=CI)C1 ZINC000029038908 171583849 /nfs/dbraw/zinc/58/38/49/171583849.db2.gz WTBIBVOMRBJGEE-UHFFFAOYSA-N 0 0 253.039 0.881 1 0 CCAFRN C[C@H]1CC(C(=O)C[C@@H]2CC(=O)NC2=O)=C(O)[C@H](C)C1 ZINC000031818295 171648443 /nfs/dbraw/zinc/64/84/43/171648443.db2.gz MYMAAUCVFMURGW-ZYUZMQFOSA-N 0 0 265.309 0.860 1 0 CCAFRN CCOC(=O)c1cnn(C[C@H](C)O)c1NC(=O)NC(C)C ZINC000040395004 174252911 /nfs/dbraw/zinc/25/29/11/174252911.db2.gz TZJJZFRQBXRYSN-VIFPVBQESA-N 0 0 298.343 0.971 1 0 CCAFRN CCC[C@@H]1NN(C(C)=O)[C@@H](CCC)NN1C(C)=O ZINC000040505624 174301740 /nfs/dbraw/zinc/30/17/40/174301740.db2.gz VALGKEQSWDBNCM-TXEJJXNPSA-N 0 0 256.350 0.959 1 0 CCAFRN COc1ccc(Cc2ncc3c(n2)CN(C(=O)CO)C3)cc1 ZINC000067472706 524165792 /nfs/dbraw/zinc/16/57/92/524165792.db2.gz QDZPIDXACFITRC-UHFFFAOYSA-N 0 0 299.330 0.911 1 0 CCAFRN CCOC(=O)[C@@]12CCC(=O)N1N(C)c1ncccc1N2 ZINC000005582709 535601363 /nfs/dbraw/zinc/60/13/63/535601363.db2.gz KDHNUVXFYQMVIC-CYBMUJFWSA-N 0 0 276.296 0.740 1 0 CCAFRN C[C@@](O)(CO)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1 ZINC000015273828 560230153 /nfs/dbraw/zinc/23/01/53/560230153.db2.gz QWQZTILKTKQJTA-SMDDNHRTSA-N 0 0 262.261 0.840 1 0 biogenic,in-vitro CCAFRN [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)[O-] ZINC000100388565 574418335 /nfs/dbraw/zinc/41/83/35/574418335.db2.gz VIYDQLAMGWUMIS-SNVBAGLBSA-N 0 0 291.307 0.431 1 0 endogenous,in-vitro CCAFRN O=C1c2ccccc2C(=O)N1N1CCC(=O)NC1=O ZINC000013440211 581100866 /nfs/dbraw/zinc/10/08/66/581100866.db2.gz OLUNQQVFUJWJHU-UHFFFAOYSA-N 0 0 259.221 0.140 1 0 CCAFRN NC(=O)c1cc2cc(CO)c(C(F)(F)F)nc2nc1N ZINC000095553702 185008769 /nfs/dbraw/zinc/00/87/69/185008769.db2.gz MSPHJDZEDIGTNA-UHFFFAOYSA-N 0 0 286.213 0.822 1 0 CCAFRN Cc1oncc1C(=O)N1CC[C@H]2[C@H]1CCN2S(C)(=O)=O ZINC000096063957 185084843 /nfs/dbraw/zinc/08/48/43/185084843.db2.gz VJGCMSIZKKVNGZ-MNOVXSKESA-N 0 0 299.352 0.231 1 0 CCAFRN CC(C)(CCS(=O)(=O)C[C@H](O)CO)N(Cl)Cl ZINC000096933022 185132031 /nfs/dbraw/zinc/13/20/31/185132031.db2.gz CFJZCOCBJRFVDT-SSDOTTSWSA-N 0 0 294.200 0.533 1 0 in-vivo CCAFRN Cc1ccc(/C=c2\sc3n(c2=O)CCN=3)s1 ZINC000096928402 185132080 /nfs/dbraw/zinc/13/20/80/185132080.db2.gz POWKJHPXBBRLSU-TWGQIWQCSA-N 0 0 250.348 0.742 1 0 CCAFRN CC[S@](=O)C(=O)N(C)CCCC[S@@](C)=O ZINC000096931481 185132298 /nfs/dbraw/zinc/13/22/98/185132298.db2.gz KXPNDJLYOUEEBP-LSDHHAIUSA-N 0 0 253.389 0.966 1 0 CCAFRN CCC(CC)NC(=O)c1cn(C)nc1OS(C)(=O)=O ZINC000103290663 185826428 /nfs/dbraw/zinc/82/64/28/185826428.db2.gz CSEUJBCESDVSQP-UHFFFAOYSA-N 0 0 289.357 0.677 1 0 CCAFRN Cn1c[n+](CCCCCC(=O)[O-])c2nc(N)[nH]c(=O)c21 ZINC000103292847 185827416 /nfs/dbraw/zinc/82/74/16/185827416.db2.gz OEQALHQJKAFIJN-UHFFFAOYSA-O 0 0 280.308 0.189 1 0 CCAFRN CCOC(=O)CNC(=O)[C@H]1CCCN(c2ncccn2)C1 ZINC000004966143 388761809 /nfs/dbraw/zinc/76/18/09/388761809.db2.gz VCZUYYYPEXNVBE-NSHDSACASA-N 0 0 292.339 0.372 3 0 CCAFRN Nc1nc2c(nnn2C[C@@H]2CC[C@H](CO)C2)c(Cl)n1 ZINC000001861957 169761309 /nfs/dbraw/zinc/76/13/09/169761309.db2.gz MBWFUFVOLGSEPR-RQJHMYQMSA-N 0 0 282.735 0.866 1 0 CCAFRN COCN1c2cc(N)ccc2C(=O)N2CCC[C@H]2C1=O ZINC000005581910 170115831 /nfs/dbraw/zinc/11/58/31/170115831.db2.gz FRGSRLLZHREUOT-NSHDSACASA-N 0 0 275.308 0.824 1 0 CCAFRN C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@]13CC(=O)O[C@@H](C3)[C@@H](C)[C@@]2(C)CO ZINC000005955485 170162163 /nfs/dbraw/zinc/16/21/63/170162163.db2.gz ZOGSYYGIIXOAJT-IMRKGQRUSA-N 0 0 284.352 0.459 1 0 CCAFRN OCC1=NO[C@H](n2cnc3c2ncnc3Cl)C1 ZINC000006585386 170216254 /nfs/dbraw/zinc/21/62/54/170216254.db2.gz YKIYEMJBGXYQTG-LURJTMIESA-N 0 0 253.649 0.747 1 0 CCAFRN NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2 ZINC000013475417 170554546 /nfs/dbraw/zinc/55/45/46/170554546.db2.gz VVSSGCCPNDSLPL-UHFFFAOYSA-N 0 0 267.353 0.115 1 0 CCAFRN Cc1ccc2c(c1)[C@]1(CC(=O)NC1=O)C(=O)N(C)C2=O ZINC000026171168 171474452 /nfs/dbraw/zinc/47/44/52/171474452.db2.gz KEHCTLHXNXOOHB-AWEZNQCLSA-N 0 0 272.260 0.732 1 0 CCAFRN C[C@H](O)[C@@H]1C[C@@H](Cn2nnc3c2NC=N[C@@H]3N)C1(C)C ZINC000028636427 171567573 /nfs/dbraw/zinc/56/75/73/171567573.db2.gz IMWNXHWQQGXMDS-KBIXCLLPSA-N 0 0 278.360 0.542 1 0 CCAFRN COc1ccc2ncc(C(=O)NCCO)c(O)c2c1 ZINC000035289322 172105676 /nfs/dbraw/zinc/10/56/76/172105676.db2.gz UZSHPAHLBZOICP-UHFFFAOYSA-N 0 0 262.265 0.259 1 0 CCAFRN O=C(C=Cc1ccc(Cl)cc1)NN1CC(=O)NC1=O ZINC000039199381 174165372 /nfs/dbraw/zinc/16/53/72/174165372.db2.gz KRKBMJNXLJTGJB-ZZXKWVIFSA-N 0 0 279.683 0.936 1 0 CCAFRN CC(=O)c1c(C[S@@](=O)CCO)nc2ccccc2[n+]1[O-] ZINC000040631981 174358400 /nfs/dbraw/zinc/35/84/00/174358400.db2.gz GQEUJYPRCFTGEL-HXUWFJFHSA-N 0 0 294.332 0.312 1 0 CCAFRN C=Cn1ncc2c3nn(CC4CC4)c(=O)n3c(N)nc21 ZINC000071316650 176122183 /nfs/dbraw/zinc/12/21/83/176122183.db2.gz PFPNYSANOVHQOZ-UHFFFAOYSA-N 0 0 271.284 0.333 1 0 CCAFRN C[C@@H]1C(=O)O[C@]2(CCCCN3C(=O)CC[C@H]32)[C@H]1O ZINC000095919266 560054582 /nfs/dbraw/zinc/05/45/82/560054582.db2.gz FPBTZQXLGBERTH-PZEZNAACSA-N 0 0 253.298 0.454 1 0 biogenic,in-vitro CCAFRN C[C@H]1C(=O)O[C@H]2C3=C([C@@H](O)C[C@]3(C)O)[C@](C)(O)CC[C@@H]12 ZINC000014810540 571723927 /nfs/dbraw/zinc/72/39/27/571723927.db2.gz YZKOCDPFUHYTHX-UJUAJHLKSA-N 0 0 282.336 0.521 1 0 endogenous,in-man CCAFRN CCNc1n[n+]([O-])c2cc(C)c(OC)cc2[n+]1[O-] ZINC000103071309 185806110 /nfs/dbraw/zinc/80/61/10/185806110.db2.gz AKKBGULOTNXZGZ-UHFFFAOYSA-N 0 0 250.258 0.250 1 0 CCAFRN CCCCc1nc2c(nc1C)C(N)=NS(=O)(=O)N2C ZINC000027420103 134750314 /nfs/dbraw/zinc/75/03/14/134750314.db2.gz AKHFPORSNJYACT-UHFFFAOYSA-N 0 0 283.357 0.528 1 0 CCAFRN CC(=O)Nc1ccc(C(=O)[O-])cc1NC(=O)C[NH3+] ZINC000003581156 169898966 /nfs/dbraw/zinc/89/89/66/169898966.db2.gz FJGXEWVOOHZQDN-UHFFFAOYSA-N 0 0 251.242 0.240 1 0 in-vivo CCAFRN CNc1nc(Cl)nc2c1ncn2[C@H]1CO[C@@H](CO)O1 ZINC000006481928 170204984 /nfs/dbraw/zinc/20/49/84/170204984.db2.gz WEWNZTRWDZLSGD-PHDIDXHHSA-N 0 0 285.691 0.385 1 0 CCAFRN Nc1cc(Sc2ccccc2)n(COCCO)c(=O)n1 ZINC000006581733 170215894 /nfs/dbraw/zinc/21/58/94/170215894.db2.gz QLLBSOSMKJRSDB-UHFFFAOYSA-N 0 0 293.348 0.943 1 0 CCAFRN Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)C=C1F ZINC000006585584 170216467 /nfs/dbraw/zinc/21/64/67/170216467.db2.gz CIKPRBCQERHFKS-AJAUBTJJSA-N 0 0 269.211 0.291 1 0 CCAFRN CC(C)C1(COc2nc(N)nc3nc[nH]c32)OCCO1 ZINC000013475164 170554477 /nfs/dbraw/zinc/55/44/77/170554477.db2.gz GMUWLCGLHSIIIC-UHFFFAOYSA-N 0 0 279.300 0.713 1 0 CCAFRN C[C@H](O)[C@@H]1C[C@H](Cn2nnc3c2NC=N[C@@H]3N)C1(C)C ZINC000028636432 171567956 /nfs/dbraw/zinc/56/79/56/171567956.db2.gz IMWNXHWQQGXMDS-DKIAZLNASA-N 0 0 278.360 0.542 1 0 CCAFRN CC1(C)[C@@H](CO)C[C@@H]1Cn1nnc2c1nc(N)nc2N ZINC000028637076 171568023 /nfs/dbraw/zinc/56/80/23/171568023.db2.gz JGIZVPYPCWDHQQ-RNFRBKRXSA-N 0 0 277.332 0.040 1 0 CCAFRN CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=S ZINC000040465258 174274507 /nfs/dbraw/zinc/27/45/07/174274507.db2.gz BFBASVWDVVRNHC-NSHDSACASA-N 0 0 279.365 0.136 1 0 CCAFRN CC(C)(C)OC(=O)NCCCCn1ccc(=O)[nH]c1=O ZINC000040566002 174337626 /nfs/dbraw/zinc/33/76/26/174337626.db2.gz BNKBZEZLTNUPAA-UHFFFAOYSA-N 0 0 283.328 0.842 1 0 CCAFRN Cc1cn([C@@H]2C[C@@H](CO)C(F)(F)C2)c(=O)[nH]c1=O ZINC000040762583 174397262 /nfs/dbraw/zinc/39/72/62/174397262.db2.gz CKJWVEGTNHDWBC-JGVFFNPUSA-N 0 0 260.240 0.424 1 0 CCAFRN C[C@H](CO)NC1=NS(=O)(=O)c2cc(F)ccc2N1 ZINC000073200238 176461042 /nfs/dbraw/zinc/46/10/42/176461042.db2.gz WEQMMWSFTJCXJC-ZCFIWIBFSA-N 0 0 273.289 0.266 1 0 CCAFRN CC(C)C[C@@H]([NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-] ZINC000100387275 574417901 /nfs/dbraw/zinc/41/79/01/574417901.db2.gz GMWPBLTXCBPZSY-SSDOTTSWSA-N 0 0 259.306 0.027 1 0 endogenous,in-vitro CCAFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C)NC(=O)NC1=O)C2 ZINC000049112047 525506509 /nfs/dbraw/zinc/50/65/09/525506509.db2.gz BMHLDTHLHCGSBB-CQSZACIVSA-N 0 0 289.291 0.249 1 0 CCAFRN NC(=O)CCC(NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000069487642 574416169 /nfs/dbraw/zinc/41/61/69/574416169.db2.gz AIYMMZGJYHRXEN-SNVBAGLBSA-N 0 0 293.323 0.223 1 0 endogenous,in-vitro CCAFRN Cc1nc(NC(=O)N[C@H]2CC(=O)N(C)C2)nn1C(C)C ZINC000063871224 637249268 /nfs/dbraw/zinc/24/92/68/637249268.db2.gz XQDBHXZTESJFMK-VIFPVBQESA-N 0 0 280.332 0.520 1 0 CCAFRN COC(=O)[C@H]1OC(C)(C(C)(C)C)O[C@@H]1C(=O)OC ZINC000000261931 291951081 /nfs/dbraw/zinc/95/10/81/291951081.db2.gz VVRYAWDAVLPGOD-YUMQZZPRSA-N 0 0 260.286 0.879 1 0 CCAFRN Nc1nc2c(nnn2[C@@H]2C=C[C@@H](CO)C2)c(Cl)n1 ZINC000001612908 169725234 /nfs/dbraw/zinc/72/52/34/169725234.db2.gz ZDYCFRVFVWALAB-PHDIDXHHSA-N 0 0 266.692 0.566 1 0 CCAFRN CN1c2ncc(-c3ccccc3)nc2C(N)=NS1(=O)=O ZINC000029413161 134754947 /nfs/dbraw/zinc/75/49/47/134754947.db2.gz MGHCEJTZXKYTQX-UHFFFAOYSA-N 0 0 289.320 0.544 1 0 CCAFRN COC(=O)CS(=O)(=O)c1ccc2c(c1)CC(=O)N2 ZINC000002930801 169844699 /nfs/dbraw/zinc/84/46/99/169844699.db2.gz KVYZVWXDFXLMJI-UHFFFAOYSA-N 0 0 269.278 0.128 3 0 CCAFRN OCCNc1ncnc2c1nnn2Cc1ccccc1 ZINC000004966656 170046388 /nfs/dbraw/zinc/04/63/88/170046388.db2.gz VBQBRXDKLWZEPA-UHFFFAOYSA-N 0 0 270.296 0.674 3 0 CCAFRN O=C1c2ccccc2-n2nnnc2[C@H]2CSCN12 ZINC000005822912 170144081 /nfs/dbraw/zinc/14/40/81/170144081.db2.gz GGTVZZNFFNNZHY-SECBINFHSA-N 0 0 259.294 0.864 1 0 CCAFRN CC1=NN(c2nc(N)nc(CS(C)(=O)=O)n2)C(C)(C)C1 ZINC000005923362 170156063 /nfs/dbraw/zinc/15/60/63/170156063.db2.gz PCJNEEVUSUDFRF-UHFFFAOYSA-N 0 0 298.372 0.363 1 0 CCAFRN CN1C(=O)Nc2ccc(Cl)cc2[C@@]12NC(=O)NC2=O ZINC000005966017 170163354 /nfs/dbraw/zinc/16/33/54/170163354.db2.gz QBRYBUXHTFUNRQ-LLVKDONJSA-N 0 0 280.671 0.810 1 0 CCAFRN NC(=O)Oc1ccc([C@@H]2CCOS(=O)(=O)N2)cc1 ZINC000012473263 170490041 /nfs/dbraw/zinc/49/00/41/170490041.db2.gz PYUXMIUKZPGCEA-VIFPVBQESA-N 0 0 272.282 0.440 3 0 CCAFRN C[C@@H](O)[C@H]1CNC(=O)C(=O)N1CC1(c2ccccc2)CC1 ZINC000013662181 170575041 /nfs/dbraw/zinc/57/50/41/170575041.db2.gz AIKKVGVGBNTEEF-DGCLKSJQSA-N 0 0 288.347 0.426 3 0 CCAFRN CN(C)c1cccc(-c2nc3c([nH]2)n(C)c(=O)n(C)c3=O)c1 ZINC000026017219 171471173 /nfs/dbraw/zinc/47/11/73/171471173.db2.gz YMOIOTUUSGSOPD-UHFFFAOYSA-N 0 0 299.334 0.693 1 0 CCAFRN CCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCC ZINC000045370553 175364225 /nfs/dbraw/zinc/36/42/25/175364225.db2.gz IMAKVWCOCNQBSI-UTINFBMNSA-N 0 0 288.300 0.013 1 0 CCAFRN Cc1ccccc1CN1C(=O)C(=O)N(CCC(N)=O)C1=O ZINC000071316680 176122091 /nfs/dbraw/zinc/12/20/91/176122091.db2.gz UKWTUQPRYJYYDL-UHFFFAOYSA-N 0 0 289.291 0.161 1 0 CCAFRN COC(=O)C1=NN(C(=O)c2ccccc2)[C@@](C)(O)C1 ZINC000004117587 277051469 /nfs/dbraw/zinc/05/14/69/277051469.db2.gz GYESECMVEICDCD-ZDUSSCGKSA-N 0 0 262.265 0.770 3 0 CCAFRN C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@](C)(O)[C@]1(O)CC[C@H](O)[C@@]21C ZINC000038860657 560081980 /nfs/dbraw/zinc/08/19/80/560081980.db2.gz CMANPNFFEWEOCA-IBVAQNNBSA-N 0 0 284.352 0.601 1 0 biogenic,in-vitro CCAFRN C[C@H]1C(=O)N[C@@]2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@]12C ZINC000013644589 560220006 /nfs/dbraw/zinc/22/00/06/560220006.db2.gz XSAPVTUEGDPTEC-BTXSVYSASA-N 0 0 265.309 0.524 1 0 in-vitro CCAFRN CC[C@@H](C)[C@H]([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100387054 574417775 /nfs/dbraw/zinc/41/77/75/574417775.db2.gz WVMBFBVDIYYCLL-XCBNKYQSSA-N 0 0 268.317 0.727 1 0 endogenous,in-vitro CCAFRN CC(C)[C@@H]([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100388810 574418425 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BFBASVWDVVRNHC-LLVKDONJSA-N 0 0 279.365 0.136 1 0 CCAFRN C[C@H]1Cc2cc3c(cc2C1)[n+]([O-])c(CCCO)n[n+]3[O-] ZINC000040939845 174437056 /nfs/dbraw/zinc/43/70/56/174437056.db2.gz XCLYCIYLMXYDBC-SECBINFHSA-N 0 0 275.308 0.161 1 0 CCAFRN CCNC1=NC(=O)C(=Cc2ccc3c(c2)OCO3)N1 ZINC000072110278 176317525 /nfs/dbraw/zinc/31/75/25/176317525.db2.gz MIEPXFZAJZPNFG-UITAMQMPSA-N 0 0 259.265 0.852 1 0 CCAFRN Cc1ccc2c(c1)CCO[C@]21O[C@H](CCO)C[C@H](O)[C@H]1O ZINC000061922598 526152536 /nfs/dbraw/zinc/15/25/36/526152536.db2.gz FVPOCBNLAJIXAW-BVUBDWEXSA-N 0 0 294.347 0.614 3 0 CCAFRN CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@@](O)(CO)[C@@H]2[C@H]1O ZINC000095918977 560054751 /nfs/dbraw/zinc/05/47/51/560054751.db2.gz MPIMWQFKDRBXGO-ZLCQRPCESA-N 0 0 272.385 0.914 1 0 biogenic,in-vitro CCAFRN C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@](C)(O)[C@]1(O)C=C[C@H](O)[C@@]21C ZINC000038860654 560081945 /nfs/dbraw/zinc/08/19/45/560081945.db2.gz YHGOIKIPZYFTPB-IBVAQNNBSA-N 0 0 282.336 0.377 1 0 biogenic,in-vitro CCAFRN C[C@H](O)[C@@H]([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100388410 574418289 /nfs/dbraw/zinc/41/82/89/574418289.db2.gz ICNKDELGOANVTF-WRWORJQWSA-N 0 0 282.296 0.044 1 0 endogenous,in-vitro CCAFRN CC1=C(Sc2ccncc2)[C@@H]2C(=O)NC(=N)N[C@H]2N1 ZINC000100046996 581094038 /nfs/dbraw/zinc/09/40/38/581094038.db2.gz DRUJUIJESUAWRA-WCBMZHEXSA-N 0 0 275.337 0.395 1 0 CCAFRN C[C@H](CCSCC[C@H]([NH3+])C(=O)[O-])CC[C@@H]([NH3+])C(=O)[O-] ZINC000095552085 185008738 /nfs/dbraw/zinc/00/87/38/185008738.db2.gz DIYYUYXXASDSMO-AEJSXWLSSA-N 0 0 292.401 0.740 1 0 CCAFRN COc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O ZINC000095581822 185010809 /nfs/dbraw/zinc/01/08/09/185010809.db2.gz UCRSTLCVZRQISL-NSHDSACASA-N 0 0 274.276 0.456 1 0 CCAFRN COCCNC(=O)Nc1cnc2cc(C)ccn2c1=O ZINC000095580648 185010852 /nfs/dbraw/zinc/01/08/52/185010852.db2.gz SPDVISNQWVJSOI-UHFFFAOYSA-N 0 0 276.296 0.771 1 0 CCAFRN CC(C)(CCS(=O)(=O)C[C@@H](O)CO)N(Cl)Cl ZINC000096933023 185132067 /nfs/dbraw/zinc/13/20/67/185132067.db2.gz CFJZCOCBJRFVDT-ZETCQYMHSA-N 0 0 294.200 0.533 1 0 in-vivo CCAFRN Cc1ccc(N2CC[C@H]3OCC[C@@]3(C(=O)N(C)C)C2)nn1 ZINC000096064827 136518210 /nfs/dbraw/zinc/51/82/10/136518210.db2.gz UPKJNVWMEJRRNP-IUODEOHRSA-N 0 0 290.367 0.859 1 0 CCAFRN COCCNC(=O)Cn1cc2c(n1)CC[C@@H](C)C2 ZINC000005148417 170070722 /nfs/dbraw/zinc/07/07/22/170070722.db2.gz JTTYACLKNABFSJ-SNVBAGLBSA-N 0 0 251.330 0.771 3 0 CCAFRN COC(CN(C)C(=O)[C@@H](C)NC(=O)c1ccccc1)OC ZINC000006442527 170202188 /nfs/dbraw/zinc/20/21/88/170202188.db2.gz FCCCZAMISCLZHU-LLVKDONJSA-N 0 0 294.351 0.882 1 0 CCAFRN COc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F ZINC000006483486 170204637 /nfs/dbraw/zinc/20/46/37/170204637.db2.gz YATGIHKVERDKLB-OKTBNZSVSA-N 0 0 268.248 0.453 1 0 CCAFRN Cc1c(=O)[nH]c(=O)n(COCCO)c1SC(C)(C)C ZINC000006520130 170208940 /nfs/dbraw/zinc/20/89/40/170208940.db2.gz AMNPLZDZHZTWLK-UHFFFAOYSA-N 0 0 288.369 0.702 1 0 CCAFRN Nc1ncnc2c1ncn2[C@H]1CC[C@H](CO)[C@@H](O)C1 ZINC000006576744 170214675 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/nfs/dbraw/zinc/59/22/25/171592225.db2.gz BFCGJPWZDYMTEW-UHFFFAOYSA-N 0 0 254.315 0.702 1 0 CCAFRN CCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(OC)=C1OC ZINC000029415262 171598025 /nfs/dbraw/zinc/59/80/25/171598025.db2.gz AXWPYBDEKYPXRD-IONNQARKSA-N 0 0 274.269 0.120 1 0 CCAFRN CC(=O)c1c(CS(C)(=O)=O)nc2ccccc2[n+]1[O-] ZINC000040632447 174359088 /nfs/dbraw/zinc/35/90/88/174359088.db2.gz JYQVNODTMXFOHS-UHFFFAOYSA-N 0 0 280.305 0.615 1 0 CCAFRN NS(=O)(=O)c1ccc(OCCCCO[N+](=O)[O-])cc1 ZINC000071341394 176130201 /nfs/dbraw/zinc/13/02/01/176130201.db2.gz ODJCADAZZYXNED-UHFFFAOYSA-N 0 0 290.297 0.701 1 0 CCAFRN COCCN1C[C@H]2C[N@H+](Cc3cccc(C)n3)C[C@@H]2C1=O ZINC000299842708 333187674 /nfs/dbraw/zinc/18/76/74/333187674.db2.gz JBKQNPBHDOGPKF-HIFRSBDPSA-N 0 0 289.379 0.927 1 0 CCAFRN Cc1nnc(N2CC[C@@H]3C[C@H](C(=O)N(C)C)O[C@H]3C2)s1 ZINC000299843810 333187901 /nfs/dbraw/zinc/18/79/01/333187901.db2.gz YNSOJFGXVPMZMO-MXWKQRLJSA-N 0 0 296.396 0.919 1 0 CCAFRN C[C@@H]1CC=N[C@@H]1C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-] ZINC000014684512 560224389 /nfs/dbraw/zinc/22/43/89/560224389.db2.gz ZFOMKMMPBOQKMC-BBBLOLIVSA-N 0 0 255.318 0.164 1 0 in-vitro CCAFRN C[C@H](O)[C@@H]([NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100388319 574418237 /nfs/dbraw/zinc/41/82/37/574418237.db2.gz DABSFBJBWRWIDI-GZMMTYOYSA-N 0 0 266.297 0.339 1 0 endogenous,in-vitro CCAFRN CCOC(=O)C1CN(Cc2ccncc2)C(=O)C1=O ZINC000025971364 581096023 /nfs/dbraw/zinc/09/60/23/581096023.db2.gz LPGQJPQVXDUTFO-UHFFFAOYSA-N 0 0 262.265 0.799 1 0 CCAFRN O=C1c2ccc(O)cc2CN1[C@H]1CCC(=O)NC1=O ZINC000095582167 185011484 /nfs/dbraw/zinc/01/14/84/185011484.db2.gz JJUMFQGCQAUIFH-JTQLQIEISA-N 0 0 260.249 0.153 1 0 CCAFRN CCC[C@H](O)c1nc2c(nc(-n3nccn3)n2C)c(N)n1 ZINC000096908109 185127925 /nfs/dbraw/zinc/12/79/25/185127925.db2.gz WGABQFRWHDCFEU-ZETCQYMHSA-N 0 0 288.315 0.360 1 0 CCAFRN CCO[C@H](c1cc(OC)c(O)c(OC)c1)[C@H](O)CO ZINC000014719327 290813766 /nfs/dbraw/zinc/81/37/66/290813766.db2.gz UXHONHDKVUEWMU-NOZJJQNGSA-N 0 0 272.297 0.840 1 0 biogenic,in-vitro CCAFRN Cc1cc(C(=O)N[C@@H]2CCCCNC2=O)c(=O)[nH]c1C ZINC000091452399 180159665 /nfs/dbraw/zinc/15/96/65/180159665.db2.gz UYGGAQZYLDJRIU-LLVKDONJSA-N 0 0 277.324 0.390 1 0 CCAFRN CN1C(=O)C[C@@H](c2ccc(N3C(=O)C=CC3=O)cc2)C1=O ZINC000002033478 169770235 /nfs/dbraw/zinc/77/02/35/169770235.db2.gz DYTCINMLZSCPPG-NSHDSACASA-N 0 0 284.271 0.588 1 0 CCAFRN CC(C)OC(=O)NCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000003905724 169923249 /nfs/dbraw/zinc/92/32/49/169923249.db2.gz UPHZIKJOSJDQLD-VLEAKVRGSA-N 0 0 278.308 0.886 1 0 CCAFRN CCC/C=C/c1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000013832742 170602454 /nfs/dbraw/zinc/60/24/54/170602454.db2.gz CIUZTIPYBGMLBP-BQYQJAHWSA-N 0 0 262.313 0.784 1 0 CCAFRN COc1nc(=O)n([C@H]2C[C@@H](F)[C@@H](CO)O2)cc1C ZINC000017260744 170731454 /nfs/dbraw/zinc/73/14/54/170731454.db2.gz KBCYHHVUEZPJIB-IWSPIJDZSA-N 0 0 258.249 0.178 1 0 CCAFRN Nc1ccn(COCCOC(=O)c2ccccc2)c(=O)n1 ZINC000026017966 171470883 /nfs/dbraw/zinc/47/08/83/171470883.db2.gz KCTQGSRHSXDKJH-UHFFFAOYSA-N 0 0 289.291 0.657 1 0 CCAFRN CCOc1ncnc2c1ncn2[C@H]1CC[C@H](CO)O1 ZINC000027213708 171510921 /nfs/dbraw/zinc/51/09/21/171510921.db2.gz MGGXSLSFQXFBNK-RKDXNWHRSA-N 0 0 264.285 0.895 1 0 CCAFRN CN1C(=O)CC(C[C@@H](O)[C@H]2CCCC[C@@H]2O)CC1=O ZINC000027621087 171524600 /nfs/dbraw/zinc/52/46/00/171524600.db2.gz XKHOVHYTKZQBJN-SDDRHHMPSA-N 0 0 269.341 0.684 1 0 CCAFRN Nc1nc2c(ncn2[C@@H]2CC[C@@H](CO)O2)c(=S)[nH]1 ZINC000029347638 171595082 /nfs/dbraw/zinc/59/50/82/171595082.db2.gz VPWVDNUKBIMKBG-WDSKDSINSA-N 0 0 267.314 0.367 1 0 CCAFRN Cc1c2ccccc2[nH]c1C(=O)NC[C@@H]([NH3+])C(=O)[O-] ZINC000042921774 174917279 /nfs/dbraw/zinc/91/72/79/174917279.db2.gz VTBJFQVLPQQQLY-SECBINFHSA-N 0 0 261.281 0.618 1 0 CCAFRN CC1CCN(Cn2nc(-c3cnccn3)oc2=O)CC1 ZINC000042921280 174917382 /nfs/dbraw/zinc/91/73/82/174917382.db2.gz AHPPSKLXWJVSSJ-UHFFFAOYSA-N 0 0 275.312 0.983 1 0 CCAFRN Cc1nc(CN2CCC(NS(C)(=O)=O)CC2)co1 ZINC000077488373 177274577 /nfs/dbraw/zinc/27/45/77/177274577.db2.gz NMTQTHZXCGKTBI-UHFFFAOYSA-N 0 0 273.358 0.497 1 0 CCAFRN CC(=O)[C@@]1(C)C[C@]2(O)O[C@](C)(C(C)=O)O[C@@]2(C)O1 ZINC000100776454 571821712 /nfs/dbraw/zinc/82/17/12/571821712.db2.gz TXTNKDRGVWKECN-KKOKHZNYSA-N 0 0 258.270 0.511 1 0 endogenous,in-man CCAFRN C[C@@H]([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100385866 574417315 /nfs/dbraw/zinc/41/73/15/574417315.db2.gz PHJADYZBDIQQHC-SSDOTTSWSA-N 0 0 252.270 0.683 1 0 endogenous,in-vitro CCAFRN CCOC(=O)CCNc1nc(N)nc(OC)c1N=O ZINC000095560434 185009314 /nfs/dbraw/zinc/00/93/14/185009314.db2.gz QQQIGWPXOOSOHY-UHFFFAOYSA-N 0 0 269.261 0.830 1 0 CCAFRN COc1ccc([C@]2(O)C[NH2+][C@@H](CC(=O)[O-])C2)cc1 ZINC000095596324 185015265 /nfs/dbraw/zinc/01/52/65/185015265.db2.gz MZLVAPIKOXUDLW-GXFFZTMASA-N 0 0 251.282 0.719 1 0 CCAFRN CN(C)C(=O)C1=NO[C@@]2(C1)c1ccccc1NC2=O ZINC000095599612 185015062 /nfs/dbraw/zinc/01/50/62/185015062.db2.gz AOIPFIXEZSPVRO-ZDUSSCGKSA-N 0 0 259.265 0.699 3 0 CCAFRN COc1ccc([C@H]2C(=O)NC(=O)[C@@H]3CCCN32)cc1 ZINC000096939109 185132873 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Cc1cc(O)c2c(c1)O[C@]1(C)[C@@H](O)[C@@H](O)C[C@H](O)[C@@H]1C2=O ZINC000035270244 172092958 /nfs/dbraw/zinc/09/29/58/172092958.db2.gz UMAJXYGKDGKWLP-AOZIVVCUSA-N 0 0 294.303 0.137 1 0 CCAFRN CCOC(=O)COn1c(C)[n+]([O-])c2ccccc21 ZINC000035963175 172426059 /nfs/dbraw/zinc/42/60/59/172426059.db2.gz SIRQMWZDCXRDNY-UHFFFAOYSA-N 0 0 250.254 0.575 1 0 CCAFRN OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(OCc3ccccc32)O1 ZINC000036387508 172628397 /nfs/dbraw/zinc/62/83/97/172628397.db2.gz RHNIKCDQRDVILP-GHYVTOPFSA-N 0 0 266.293 0.263 3 0 CCAFRN Nc1nccc(-c2cc3c([nH]2)[C@H](CCCO)CNC3=O)n1 ZINC000040428902 174258895 /nfs/dbraw/zinc/25/88/95/174258895.db2.gz QIRJHLOLXIFUFE-MRVPVSSYSA-N 0 0 287.323 0.653 1 0 CCAFRN O=C(NCc1ccccc1)O[C@H]1CO[C@@H]2[C@H](O)CO[C@@H]21 ZINC000040429868 174259558 /nfs/dbraw/zinc/25/95/58/174259558.db2.gz LYJZFQNPWOVWIJ-YVECIDJPSA-N 0 0 279.292 0.440 1 0 in-vivo CCAFRN CN1CCN(C(=S)SCC2=CCOC2=O)CC1 ZINC000071333024 176125841 /nfs/dbraw/zinc/12/58/41/176125841.db2.gz UFOQHRBKLJSFPX-UHFFFAOYSA-N 0 0 272.395 0.735 1 0 CCAFRN COc1ccc2ccc(=O)oc2c1[C@@H](O)[C@H](O)C(C)=O ZINC000014589853 560222759 /nfs/dbraw/zinc/22/27/59/560222759.db2.gz JWNRNBNCAAYRKN-CHWSQXEVSA-N 0 0 278.260 0.785 1 0 biogenic,in-vitro CCAFRN C1CCN(c2nnnc3nc(N4CCOCC4)sc32)C1 ZINC000096909545 185129535 /nfs/dbraw/zinc/12/95/35/185129535.db2.gz SMNDGNIBSVRIJD-UHFFFAOYSA-N 0 0 292.368 0.918 1 0 CCAFRN C/C=C1\C(=O)O[C@@]23C=C[C@@H]4C(C(=O)OC)=CO[C@H](O[C@H]12)[C@@H]43 ZINC000095918726 290811590 /nfs/dbraw/zinc/81/15/90/290811590.db2.gz VFXXNAVZODKBIW-OSBJZOEVSA-N 0 0 290.271 0.843 1 0 biogenic,in-vitro CCAFRN COc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)nn1 ZINC000000811696 169680014 /nfs/dbraw/zinc/68/00/14/169680014.db2.gz MSHNXRAUPZEPFG-IVQVNHIISA-N 0 0 271.276 0.797 1 0 CCAFRN CCc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O ZINC000002007890 169766926 /nfs/dbraw/zinc/76/69/26/169766926.db2.gz FAZWECWNUTULOK-JTQLQIEISA-N 0 0 286.287 0.650 1 0 CCAFRN COC(=O)c1c(C)[n+]([O-])c2ccc(OC)cc2[n+]1[O-] ZINC000005881514 170149896 /nfs/dbraw/zinc/14/98/96/170149896.db2.gz SGKUBRJRWVVLBM-UHFFFAOYSA-N 0 0 264.237 0.210 1 0 CCAFRN CC(C)(C)C(=O)OCn1nnc(-c2cnccn2)n1 ZINC000005885078 170150140 /nfs/dbraw/zinc/15/01/40/170150140.db2.gz FATPFAGWNCRHPU-UHFFFAOYSA-N 0 0 262.273 0.677 1 0 CCAFRN Nc1nc(=O)n([C@H]2C=C[C@@H](CO)O2)cc1Br ZINC000006524210 170209989 /nfs/dbraw/zinc/20/99/89/170209989.db2.gz ZQALDTCLIBAFKE-CAHLUQPWSA-N 0 0 288.101 0.034 1 0 CCAFRN Cc1cn([C@@H](Cc2ccccc2)OCCO)c(=O)[nH]c1=O ZINC000006523434 170210041 /nfs/dbraw/zinc/21/00/41/170210041.db2.gz PILRPCHPBWYLFZ-CYBMUJFWSA-N 0 0 290.319 0.595 1 0 CCAFRN CC(=O)N1[C@H](C(=O)[O-])CSC12CC[NH+](C)CC2 ZINC000006750015 170239892 /nfs/dbraw/zinc/23/98/92/170239892.db2.gz ROOOHELLGYPUGO-VIFPVBQESA-N 0 0 258.343 0.457 1 0 CCAFRN CCc1nn(CC(=O)N[C@H](C)CC)c(=O)c2cccn21 ZINC000006799652 170244891 /nfs/dbraw/zinc/24/48/91/170244891.db2.gz MITBUBIQOGDDFJ-SNVBAGLBSA-N 0 0 276.340 0.973 1 0 CCAFRN 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CCc1nc2c(nc1C)C(NC)=NS(=O)(=O)N2CC ZINC000027426893 536154101 /nfs/dbraw/zinc/15/41/01/536154101.db2.gz ASTATURBDWBNIJ-UHFFFAOYSA-N 0 0 283.357 0.398 1 0 CCAFRN COCc1ccc(CO)c2c1C(=O)[C@H](O)[C@@H](C(C)(C)O)C2 ZINC000015151104 560228919 /nfs/dbraw/zinc/22/89/19/560228919.db2.gz KUYOFDPEDWRHRH-GXTWGEPZSA-N 0 0 294.347 0.812 1 0 biogenic,in-vitro CCAFRN O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)cn1 ZINC000013685392 581101539 /nfs/dbraw/zinc/10/15/39/581101539.db2.gz WCOPDEMQCNTGAW-UHFFFAOYSA-N 0 0 271.232 0.898 1 0 CCAFRN [NH3+][C@@H](CCCCCSCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000095552935 185008537 /nfs/dbraw/zinc/00/85/37/185008537.db2.gz OEVAXSZNUNNSKD-IUCAKERBSA-N 0 0 278.374 0.494 1 0 CCAFRN O=c1[nH]cnc2c1nnn2[C@@H]1c2ccccc2C[C@@H]1O ZINC000095563188 185009386 /nfs/dbraw/zinc/00/93/86/185009386.db2.gz LYGHQSJFSMVZEF-GXSJLCMTSA-N 0 0 269.264 0.433 1 0 CCAFRN O=C1NC2=Nc3cc(CO)ccc3O[C@]23[C@H](O)CC[C@H]13 ZINC000095594504 185013742 /nfs/dbraw/zinc/01/37/42/185013742.db2.gz YDXKTQRGXVQESR-XPLICSAQSA-N 0 0 274.276 0.241 1 0 CCAFRN CC[S@](=O)C(=O)N(C)CCCC[S@](C)=O ZINC000096931477 185131836 /nfs/dbraw/zinc/13/18/36/185131836.db2.gz KXPNDJLYOUEEBP-HUUCEWRRSA-N 0 0 253.389 0.966 1 0 CCAFRN O=C1Nc2ccccc2[C@@](O)(c2ccc(O)cc2)[C@@H]1O ZINC000096933104 185132411 /nfs/dbraw/zinc/13/24/11/185132411.db2.gz KCCQWQGKTHFIKZ-HIFRSBDPSA-N 0 0 271.272 0.941 1 0 CCAFRN [O-][n+]1nc(NC2CCC2)[n+]([O-])c2cc3c(cc21)CCC3 ZINC000103064815 185805032 /nfs/dbraw/zinc/80/50/32/185805032.db2.gz CFFOALOALZJMIL-UHFFFAOYSA-N 0 0 272.308 0.955 1 0 CCAFRN COC[C@H](C)Nc1n[n+]([O-])c2cc(F)ccc2[n+]1[O-] ZINC000103070371 185806253 /nfs/dbraw/zinc/80/62/53/185806253.db2.gz SQDDMHZTKCZITQ-ZETCQYMHSA-N 0 0 268.248 0.088 1 0 CCAFRN COc1ccc([C@H](O)Cn2cc(CO)nn2)cc1OC ZINC000585143557 359253747 /nfs/dbraw/zinc/25/37/47/359253747.db2.gz ROEHBVOFBDJAFQ-LLVKDONJSA-N 0 0 279.296 0.521 2 0 CCAFRN N#CN1CC[C@H](NS(=O)(=O)c2ccccc2)C1 ZINC000000008873 169505537 /nfs/dbraw/zinc/50/55/37/169505537.db2.gz 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266.249 0.403 1 0 CCAFRN NC(=O)COC(=O)C12C[C@H]3C[C@H](CC(O)(C3)C1)C2 ZINC000018157003 303251995 /nfs/dbraw/zinc/25/19/95/303251995.db2.gz ZMZUIPUVUZWQNR-RFZWMSCOSA-N 0 0 253.298 0.346 1 0 CCAFRN C[C@H]1C(=O)O[C@H]2C3=C([C@@H](O)C[C@]3(C)O)[C@](C)(O)CC[C@H]12 ZINC000014810544 571723915 /nfs/dbraw/zinc/72/39/15/571723915.db2.gz YZKOCDPFUHYTHX-DHGBFUHVSA-N 0 0 282.336 0.521 1 0 endogenous,in-man CCAFRN NC(=O)CC[C@@H]([NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100386478 574417547 /nfs/dbraw/zinc/41/75/47/574417547.db2.gz HJEXERWQHBGDBT-SNVBAGLBSA-N 0 0 293.323 0.223 1 0 endogenous,in-vitro CCAFRN COCc1ncc(CN2CCN(C)C(=O)[C@@H]2C)cn1 ZINC000067784083 633160539 /nfs/dbraw/zinc/16/05/39/633160539.db2.gz YHMOLMHHTBDXTO-JTQLQIEISA-N 0 0 264.329 0.286 1 0 CCAFRN CC[S@@](=O)C(=O)N(C)CCCC[S@](C)=O ZINC000096931475 185132333 /nfs/dbraw/zinc/13/23/33/185132333.db2.gz KXPNDJLYOUEEBP-CABCVRRESA-N 0 0 253.389 0.966 1 0 CCAFRN Cn1c(=O)cc(NC(=O)CCC2CCCC2)n(C)c1=O ZINC000002711291 169821774 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CCCS(=O)(=O)N1CCC[C@H](C(=O)NC2CC2)C1 ZINC000000220742 169579237 /nfs/dbraw/zinc/57/92/37/169579237.db2.gz GRPGYCCDZHKJOQ-JTQLQIEISA-N 0 0 274.386 0.717 1 0 CCAFRN C[C@]1(N2C(=O)c3ccccc3C2=O)CCC(=O)NC1=O ZINC000001541641 169712600 /nfs/dbraw/zinc/71/26/00/169712600.db2.gz DFCNZYVSWVECOW-AWEZNQCLSA-N 0 0 272.260 0.478 1 0 CCAFRN COC(=O)[C@]12CC[C@@]1(C(=O)OC)[C@@]1(C)OC(=O)C=C(C)[C@@H]12 ZINC000001637348 169730432 /nfs/dbraw/zinc/73/04/32/169730432.db2.gz KAXXEBSDTBYFRI-BSLXNSKLSA-N 0 0 294.303 0.991 1 0 CCAFRN O=c1[nH]c(=O)n(COCCO)cc1-c1ccccc1 ZINC000001642840 169731673 /nfs/dbraw/zinc/73/16/73/169731673.db2.gz DJVWZOVTDMLYJJ-UHFFFAOYSA-N 0 0 262.265 0.170 1 0 CCAFRN Nc1nc2c(ncn2C[C@H]2CC[C@@H](CO)C2)c(=O)[nH]1 ZINC000001861946 169761392 /nfs/dbraw/zinc/76/13/92/169761392.db2.gz ZAECLQDHGPTZFV-JGVFFNPUSA-N 0 0 263.301 0.110 1 0 CCAFRN C[C@@H]1CCCCN1S(=O)(=O)c1coc(C(N)=O)c1 ZINC000004176267 169941226 /nfs/dbraw/zinc/94/12/26/169941226.db2.gz MWPCKQVDSDVMIN-MRVPVSSYSA-N 0 0 272.326 0.942 3 0 CCAFRN COc1cc2c(cc1O)NC(=O)[C@@H]1CCCN1C2=O ZINC000006004062 170167409 /nfs/dbraw/zinc/16/74/09/170167409.db2.gz COBSHTCVQBUXRU-VIFPVBQESA-N 0 0 262.265 0.958 1 0 CCAFRN CC(=O)N1[C@@H](C(=O)[O-])CSC12CC[NH+](C)CC2 ZINC000006750016 170239836 /nfs/dbraw/zinc/23/98/36/170239836.db2.gz ROOOHELLGYPUGO-SECBINFHSA-N 0 0 258.343 0.457 1 0 CCAFRN Cc1nc(N2CCCC2)ncc1C(=O)N1CCOCC1 ZINC000021035141 171292390 /nfs/dbraw/zinc/29/23/90/171292390.db2.gz ODCXFTFPFIJMMH-UHFFFAOYSA-N 0 0 276.340 0.858 1 0 CCAFRN Nc1ccc(S(=O)(=O)c2cc(N)ncn2)cc1 ZINC000026376507 171480443 /nfs/dbraw/zinc/48/04/43/171480443.db2.gz KBOAWVGIJJOZND-UHFFFAOYSA-N 0 0 250.283 0.474 1 0 CCAFRN CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)N1CCCCC1 ZINC000026970241 171504667 /nfs/dbraw/zinc/50/46/67/171504667.db2.gz BJCDEJQYECHHNS-LBPRGKRZSA-N 0 0 296.367 0.943 1 0 CCAFRN O=C1c2ccccc2CC[C@H]1N1CCN(CCO)CC1 ZINC000029039245 171583945 /nfs/dbraw/zinc/58/39/45/171583945.db2.gz PNTFFJNIOWBQMW-OAHLLOKOSA-N 0 0 274.364 0.794 1 0 CCAFRN CNC(=O)[C@@H]1CCC[C@H]1n1cnc2c1ncnc2N ZINC000029132601 171587760 /nfs/dbraw/zinc/58/77/60/171587760.db2.gz BIBYETKCXWLASM-HTQZYQBOSA-N 0 0 260.301 0.496 1 0 CCAFRN O=C(C=Cc1cccc(F)c1)NN1CC(=O)NC1=O ZINC000039199386 174165897 /nfs/dbraw/zinc/16/58/97/174165897.db2.gz SKKIHJQDGDPANN-SNAWJCMRSA-N 0 0 263.228 0.422 1 0 CCAFRN CC1(C)OC(=O)[C@]2(C[C@H]3OC(C)(C)O[C@H]3[C@H](O)C2)O1 ZINC000045354824 175361939 /nfs/dbraw/zinc/36/19/39/175361939.db2.gz XDUHCBIXCVVZDA-SKNMHBRKSA-N 0 0 272.297 0.710 1 0 CCAFRN NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)c1ccccc1 ZINC000045392194 175375607 /nfs/dbraw/zinc/37/56/07/175375607.db2.gz VQZQYTKOFREFCL-GJZGRUSLSA-N 0 0 297.358 0.899 1 0 CCAFRN COc1cc(/C=C/C(=O)NCCO[N+](=O)[O-])ccc1O ZINC000072107707 176317168 /nfs/dbraw/zinc/31/71/68/176317168.db2.gz QUPUTESPLPCEKI-HWKANZROSA-N 0 0 282.252 0.739 1 0 CCAFRN CC1(C)[C@H](O)CC(=O)[C@@]23C(=O)O[C@@H]4OCC(=CC[C@H]21)[C@@H]43 ZINC000100779679 571831752 /nfs/dbraw/zinc/83/17/52/571831752.db2.gz 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CCc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])C[C@H](CCO)C3 ZINC000040412328 174254626 /nfs/dbraw/zinc/25/46/26/174254626.db2.gz JSPWCNGRABFAHH-VIFPVBQESA-N 0 0 275.308 0.161 1 0 CCAFRN CNC(=O)C1=C(C)NC(=S)N[C@H]1c1ccco1 ZINC000045287768 175353916 /nfs/dbraw/zinc/35/39/16/175353916.db2.gz JXUQQGRVUAENCX-VIFPVBQESA-N 0 0 251.311 0.818 1 0 CCAFRN O=C(NCc1ccccc1)O[C@H]1CO[C@@H]2C(=O)CO[C@H]12 ZINC000045357317 175362050 /nfs/dbraw/zinc/36/20/50/175362050.db2.gz VQMOQAMOYYRHCG-YNEHKIRRSA-N 0 0 277.276 0.648 1 0 CCAFRN CCOC(=O)N[C@H](Cc1cn(C)cn1)C(=O)OC ZINC000071332679 176125731 /nfs/dbraw/zinc/12/57/31/176125731.db2.gz YWUXMLPRMREDKJ-SECBINFHSA-N 0 0 255.274 0.250 1 0 CCAFRN CN1C(=O)c2cccc(C[NH2+]CC[P@@](=O)([O-])O)c2C1=O ZINC000072112242 176317819 /nfs/dbraw/zinc/31/78/19/176317819.db2.gz NZAAEBSOVZXTTH-UHFFFAOYSA-N 0 0 298.235 0.180 1 0 CCAFRN COc1cc2c(cc1O)N[C@H](OC)[C@H]1C[C@H](O)CN1C2=O ZINC000005486558 560202232 /nfs/dbraw/zinc/20/22/32/560202232.db2.gz FDZKMDGYTVIWIB-JVQVWZCXSA-N 0 0 294.307 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