smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSC[C@H]1[NH2+][C@@H](c2c[nH]c3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000005929303 170156456 /nfs/dbraw/zinc/15/64/56/170156456.db2.gz PLIGEAXYYNDCDB-RXDXJJGDSA-N 1 0 295.368 -0.362 1 0 CBAFRO CC(C)CC[C@H](C)[NH2+]C[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000040829172 174411449 /nfs/dbraw/zinc/41/14/49/174411449.db2.gz XISOKFZFWRKUHR-ZOLYEBIHSA-N 1 0 261.362 -0.118 1 0 CBAFRO C[NH+](C)[C@@H]1CO[C@H](CNC(=O)C2CCCC2)[C@H]1O ZINC000077264006 177246369 /nfs/dbraw/zinc/24/63/69/177246369.db2.gz LCGGWIAUSZYVDM-UTUOFQBUSA-N 1 0 256.346 -0.017 1 0 CBAFRO CSCC[C@H]([NH3+])C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-] ZINC000050027921 574415168 /nfs/dbraw/zinc/41/51/68/574415168.db2.gz QNAISRNXSIMUNW-DTWKUNHWSA-N 1 0 277.390 -0.235 1 0 endogenous,in-vitro CBAFRO CSCC[C@@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)[O-] ZINC000050028018 574415249 /nfs/dbraw/zinc/41/52/49/574415249.db2.gz QNAISRNXSIMUNW-BDAKNGLRSA-N 1 0 277.390 -0.235 1 0 endogenous,in-vitro CBAFRO CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000069485863 574415512 /nfs/dbraw/zinc/41/55/12/574415512.db2.gz HYXQKVOADYPQEA-HLTSFMKQSA-N 1 0 287.364 -0.808 1 0 endogenous,in-vitro CBAFRO NC(=O)CCC(NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000100387418 571807880 /nfs/dbraw/zinc/80/78/80/571807880.db2.gz ZXGRTTJBUSLZSK-ZETCQYMHSA-N 1 0 274.321 -0.891 1 0 endogenous,in-vitro CBAFRO [NH3+]CCC1=c2cc(C[C@@H]3COC(=O)N3)ccc2=NC1 ZINC000306121211 220325800 /nfs/dbraw/zinc/32/58/00/220325800.db2.gz DDMJVGRHJICQRT-LLVKDONJSA-N 1 0 259.309 -0.530 2 0 CBAFRO CC[NH2+][C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000005807776 170142073 /nfs/dbraw/zinc/14/20/73/170142073.db2.gz GGSDBHVRVRCVOZ-OPRDCNLKSA-N 1 0 269.301 -0.897 1 0 CBAFRO O=c1ccncn1C[C@@]1(O)C[C@@H]2[NH2+]CCC[C@@H]2O1 ZINC000026576371 171493566 /nfs/dbraw/zinc/49/35/66/171493566.db2.gz IUBKHQVUYAYIEC-JBLDHEPKSA-N 1 0 251.286 -0.527 1 0 CBAFRO COc1ccc(C[NH2+][C@H]2C=C[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000028475879 171560549 /nfs/dbraw/zinc/56/05/49/171560549.db2.gz IUNZPGNXWAPJGY-REWJHTLYSA-N 1 0 265.309 -0.194 1 0 CBAFRO COc1ccc(OC)c([C@H]2[NH2+][C@H](CO)[C@@H](O)[C@@H]2O)c1 ZINC000040379215 174250310 /nfs/dbraw/zinc/25/03/10/174250310.db2.gz DBADRJGKBMBZEI-OJAKKHQRSA-N 1 0 269.297 -0.569 1 0 CBAFRO OC[C@H]1O[C@H](C[NH2+]C2CCCCCC2)[C@@H](O)[C@@H]1O ZINC000040918070 174433551 /nfs/dbraw/zinc/43/35/51/174433551.db2.gz HWUQUHIAKZYZES-FDYHWXHSSA-N 1 0 259.346 -0.220 1 0 CBAFRO N#[N+]c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000049807521 526801029 /nfs/dbraw/zinc/80/10/29/526801029.db2.gz LQJVQVJQYMUUSC-ZIQFBCGOSA-N 1 0 283.260 -0.650 1 0 CBAFRO CCCCCC[NH2+][C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000028002701 581096810 /nfs/dbraw/zinc/09/68/10/581096810.db2.gz FXJBVMOREQVERO-YVECIDJPSA-N 1 0 259.346 -0.460 1 0 CBAFRO O=c1[nH]cnc2c(C[N@H+]3C[C@H](CO)[C@H](O)C3)c[nH]c21 ZINC000027622786 581101428 /nfs/dbraw/zinc/10/14/28/581101428.db2.gz AFNHHLILYQEHKK-RKDXNWHRSA-N 1 0 264.285 -0.552 1 0 CBAFRO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O ZINC000096917178 185129789 /nfs/dbraw/zinc/12/97/89/185129789.db2.gz PWFNQZONFPMCIG-HGNGGELXSA-N 1 0 267.333 -0.704 1 0 CBAFRO OC[C@H]1[NH2+][C@@H](c2c[nH]c3c2nc[nH]c3=S)[C@H](O)[C@H]1O ZINC000027090803 171507316 /nfs/dbraw/zinc/50/73/16/171507316.db2.gz SZAJOAXPXVCAGZ-WDYVNVFLSA-N 1 0 282.325 -0.653 1 0 CBAFRO [NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])NCC(F)(F)F ZINC000040835876 174418823 /nfs/dbraw/zinc/41/88/23/174418823.db2.gz VGNPGMUVLKJSNX-YFKPBYRVSA-N 1 0 256.228 -0.145 1 0 CBAFRO Cc1noc(C(=O)C[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)n1 ZINC000045496979 526461972 /nfs/dbraw/zinc/46/19/72/526461972.db2.gz FOFPDYSBLRYOQR-YUMQZZPRSA-N 1 0 270.264 -0.151 1 0 CBAFRO C[NH2+]CCc1ccc(O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000095913717 560056461 /nfs/dbraw/zinc/05/64/61/560056461.db2.gz GSFPZJQNMMHOQO-NJEAUENSSA-N 1 0 297.351 -0.345 1 0 biogenic,in-vitro CBAFRO CCCCCC[NH2+][C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000058640613 581096754 /nfs/dbraw/zinc/09/67/54/581096754.db2.gz FXJBVMOREQVERO-MROQNXINSA-N 1 0 259.346 -0.460 1 0 CBAFRO CCCCCC[NH2+][C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000036159247 581096945 /nfs/dbraw/zinc/09/69/45/581096945.db2.gz FXJBVMOREQVERO-XQHKEYJVSA-N 1 0 259.346 -0.460 1 0 CBAFRO [NH3+]C[C@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2 ZINC000169319461 188657595 /nfs/dbraw/zinc/65/75/95/188657595.db2.gz PXBZUORRJMIHQD-WCQGTBRESA-N 1 0 253.298 -0.795 1 0 CBAFRO CCC[NH2+][C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000005785141 170140416 /nfs/dbraw/zinc/14/04/16/170140416.db2.gz DCTBFMQJAPGSAT-HBNTYKKESA-N 1 0 283.328 -0.507 1 0 CBAFRO OC[C@H]1[NH2+][C@@H](CSc2ccccc2)[C@@H](O)[C@@H]1O ZINC000006581692 170215889 /nfs/dbraw/zinc/21/58/89/170215889.db2.gz SJSFNOKIVMRJHZ-WRWGMCAJSA-N 1 0 255.339 -0.167 1 0 CBAFRO CS(=O)(=O)Oc1ccc(C[C@H]2CNC(=[NH2+])N=C2N)cc1 ZINC000013757836 170589586 /nfs/dbraw/zinc/58/95/86/170589586.db2.gz BAZGOWDIOHAUFL-VIFPVBQESA-N 1 0 296.352 -0.131 1 0 CBAFRO CCC[NH+](CCC)CCN1C[C@@H](O)[C@@H](O)[C@H](O)C1=O ZINC000040423138 174258293 /nfs/dbraw/zinc/25/82/93/174258293.db2.gz DFPDVHRQVFBIIV-UTUOFQBUSA-N 1 0 274.361 -0.967 1 0 CBAFRO CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000013541529 574413313 /nfs/dbraw/zinc/41/33/13/574413313.db2.gz HYXQKVOADYPQEA-VGMNWLOBSA-N 1 0 287.364 -0.808 1 0 endogenous,in-man CBAFRO CCCCCC[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000036159263 581096902 /nfs/dbraw/zinc/09/69/02/581096902.db2.gz FXJBVMOREQVERO-LOWDOPEQSA-N 1 0 259.346 -0.460 1 0 CBAFRO Cc1cn(CC2=[NH+]CC(C)(C)CN2)c(=O)[nH]c1=O ZINC000001860157 169760675 /nfs/dbraw/zinc/76/06/75/169760675.db2.gz SWMQTPPZFUAEMK-UHFFFAOYSA-N 1 0 250.302 -0.127 1 0 CBAFRO Nc1nccc2c1ncn2[C@@H]1C[C@H](C[NH3+])[C@H](O)[C@H]1O ZINC000026183531 171475480 /nfs/dbraw/zinc/47/54/80/171475480.db2.gz LFMZHWQIXHERRD-OYYDVUBZSA-N 1 0 263.301 -0.745 1 0 CBAFRO O=C(C[C@H]1[NH2+]CC[C@@H]1O)Cn1cnc2ncccc2c1=O ZINC000043064558 174961346 /nfs/dbraw/zinc/96/13/46/174961346.db2.gz ABXTUIVYHSBQEA-NEPJUHHUSA-N 1 0 288.307 -0.527 1 0 CBAFRO C[NH2+]CCc1ccc(O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000085530823 560073387 /nfs/dbraw/zinc/07/33/87/560073387.db2.gz GSFPZJQNMMHOQO-OWILRWKRSA-N 1 0 297.351 -0.345 1 0 biogenic,in-vitro CBAFRO CCCCCC[NH2+][C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O ZINC000137428221 581096956 /nfs/dbraw/zinc/09/69/56/581096956.db2.gz FXJBVMOREQVERO-VOAKCMCISA-N 1 0 259.346 -0.460 1 0 CBAFRO CCCCCC[NH2+][C@H]1C=C(CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000036159252 581096968 /nfs/dbraw/zinc/09/69/68/581096968.db2.gz FXJBVMOREQVERO-RVMXOQNASA-N 1 0 259.346 -0.460 1 0 CBAFRO O=C1CCC[C@@H]2[C@@H]3C[C@H](O)C[N@H+]4CCC[C@@](O)(CN12)[C@H]34 ZINC000033830779 560088578 /nfs/dbraw/zinc/08/85/78/560088578.db2.gz BYQQDLUCCAZYJO-ZZVJUGKHSA-N 1 0 280.368 -0.043 1 0 biogenic,in-vitro CBAFRO CC[C@@H](C)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000017127973 571739844 /nfs/dbraw/zinc/73/98/44/571739844.db2.gz QYLJIYOGHRGUIH-HRDYMLBCSA-N 1 0 287.364 -0.808 1 0 endogenous,in-vitro CBAFRO NC(=O)CCC(NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000100387416 574417961 /nfs/dbraw/zinc/41/79/61/574417961.db2.gz ZXGRTTJBUSLZSK-SSDOTTSWSA-N 1 0 274.321 -0.891 1 0 endogenous,in-vitro CBAFRO CCCCCC[NH2+][C@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000028002706 581096866 /nfs/dbraw/zinc/09/68/66/581096866.db2.gz FXJBVMOREQVERO-WUHRBBMRSA-N 1 0 259.346 -0.460 1 0 CBAFRO CC(C)N(CC[NH3+])C(=O)N1C[C@@H]([NH3+])[C@@H](C(=O)[O-])C1 ZINC000169322277 188658172 /nfs/dbraw/zinc/65/81/72/188658172.db2.gz GTDLKQUQGKJYKE-DTWKUNHWSA-N 1 0 258.322 -0.881 1 0 CBAFRO CCC[NH2+][C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000005785134 170140213 /nfs/dbraw/zinc/14/02/13/170140213.db2.gz DCTBFMQJAPGSAT-MXWKQRLJSA-N 1 0 283.328 -0.507 1 0 CBAFRO Cc1noc([C@@]23COC[C@@H]2CN(C(=O)C[NH+](C)C)C3)n1 ZINC000299842803 333187841 /nfs/dbraw/zinc/18/78/41/333187841.db2.gz ZQDPEZDMOPECLH-GWCFXTLKSA-N 1 0 280.328 -0.334 1 0 CBAFRO COc1ccc([C@@H]2[NH2+][C@H](CO)[C@H](O)[C@H]2O)cc1O ZINC000095914774 560055479 /nfs/dbraw/zinc/05/54/79/560055479.db2.gz NEAQPVOYHYPSER-VNLLXPHSSA-N 1 0 255.270 -0.872 1 0 biogenic,in-vitro CBAFRO Cc1c[nH]c2ncnc(N3CC[C@@]([NH3+])(CNC=O)C3)c12 ZINC000053243152 581091665 /nfs/dbraw/zinc/09/16/65/581091665.db2.gz HJKJOITUNKJRKI-CYBMUJFWSA-N 1 0 274.328 -0.080 1 0 CBAFRO CCC[NH2+][C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000005785142 170140315 /nfs/dbraw/zinc/14/03/15/170140315.db2.gz DCTBFMQJAPGSAT-AXFHLTTASA-N 1 0 283.328 -0.507 1 0 CBAFRO COC[C@H](NC[C@H]1[NH2+]C[C@H](O)[C@@H]1O)c1ccccc1 ZINC000040538170 174321645 /nfs/dbraw/zinc/32/16/45/174321645.db2.gz LBDZNBLTXQQPGI-ZOBORPQBSA-N 1 0 266.341 -0.343 1 0 CBAFRO [NH3+][C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000002047203 571682440 /nfs/dbraw/zinc/68/24/40/571682440.db2.gz LNCFUHAPNTYMJB-DTWKUNHWSA-N 1 0 252.274 -0.645 1 0 endogenous,in-man CBAFRO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O ZINC000096917181 185130247 /nfs/dbraw/zinc/13/02/47/185130247.db2.gz PWFNQZONFPMCIG-SFGNSQDASA-N 1 0 267.333 -0.704 1 0 CBAFRO COC(=O)C(O)(O)[C@@H]([NH3+])Cc1c(C)cc(O)cc1C ZINC000205463834 372865024 /nfs/dbraw/zinc/86/50/24/372865024.db2.gz RBQRBCBUUDEUOJ-NSHDSACASA-N 1 0 269.297 -0.267 2 0 CBAFRO NC1(N)C=C([S@@](=O)c2ccccc2)C=CC1(O)O ZINC000086862224 220199021 /nfs/dbraw/zinc/19/90/21/220199021.db2.gz IPIWBTVXVUYXDQ-GOSISDBHSA-N 1 0 266.322 -0.458 2 0 CBAFRO CC[NH2+][C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000005807777 170142128 /nfs/dbraw/zinc/14/21/28/170142128.db2.gz GGSDBHVRVRCVOZ-BBBLOLIVSA-N 1 0 269.301 -0.897 1 0 CBAFRO CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(N)=[NH2+] ZINC000013800556 170595519 /nfs/dbraw/zinc/59/55/19/170595519.db2.gz JBTWLZMTMWBTND-UHFFFAOYSA-N 1 0 285.329 -0.902 1 0 CBAFRO CC(C)N(CCC[NH3+])C(=O)N1C[C@H]([NH3+])[C@H](C(=O)[O-])C1 ZINC000028224605 171551587 /nfs/dbraw/zinc/55/15/87/171551587.db2.gz ZKRGUXITRVJZAB-ZJUUUORDSA-N 1 0 272.349 -0.491 1 0 CBAFRO CC1(C)N(O)c2ccc(C3OCCO3)cc2[N+]1=O ZINC000040762369 174397173 /nfs/dbraw/zinc/39/71/73/174397173.db2.gz KOIBOVZDQRDXAM-UHFFFAOYSA-N 1 0 250.254 -0.541 1 0 CBAFRO Cc1c[nH]c2ncnc(N3CC[C@]([NH3+])(CNC=O)C3)c12 ZINC000053243150 526001205 /nfs/dbraw/zinc/00/12/05/526001205.db2.gz HJKJOITUNKJRKI-ZDUSSCGKSA-N 1 0 274.328 -0.080 1 0 CBAFRO [NH3+][C@@H](CN1CCOCC1)C(=O)NCc1ccccc1 ZINC000095559660 185009048 /nfs/dbraw/zinc/00/90/48/185009048.db2.gz ZOIRKLGIGWLFDN-ZDUSSCGKSA-N 1 0 263.341 -0.038 1 0 CBAFRO CC(=O)N(CNC[C@H]1[NH2+]C[C@H](O)[C@@H]1O)Cc1ccccc1 ZINC000095563873 185010162 /nfs/dbraw/zinc/01/01/62/185010162.db2.gz YXRLSAPWCWOKTL-QLFBSQMISA-N 1 0 293.367 -0.724 1 0 CBAFRO CNC(=O)CN1CCO[C@H]2C[N@H+](C[C@H]3CCOC3)C[C@H]21 ZINC000107801469 186191535 /nfs/dbraw/zinc/19/15/35/186191535.db2.gz FRAQXHHELRLOST-UPJWGTAASA-N 1 0 283.372 -0.846 1 0 CBAFRO CC[NH2+][C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000005807781 170141899 /nfs/dbraw/zinc/14/18/99/170141899.db2.gz GGSDBHVRVRCVOZ-IVZWLZJFSA-N 1 0 269.301 -0.897 1 0 CBAFRO Nc1[nH+]ccc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000029230395 171590672 /nfs/dbraw/zinc/59/06/72/171590672.db2.gz IBPJHZUQRBXWPI-DNRKLUKYSA-N 1 0 265.269 -0.770 1 0 CBAFRO CCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028002693 581096745 /nfs/dbraw/zinc/09/67/45/581096745.db2.gz FXJBVMOREQVERO-FDYHWXHSSA-N 1 0 259.346 -0.460 1 0 CBAFRO CN(C)Cc1cn(CC[C@@H]2CC[C@H]([NH3+])[C@H](CO)O2)nn1 ZINC000095600408 185015340 /nfs/dbraw/zinc/01/53/40/185015340.db2.gz RSSFQYFOHBQLRO-AVGNSLFASA-N 1 0 283.376 -0.403 1 0 CBAFRO [NH3+]CCCC[C@@H]([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100387434 571807686 /nfs/dbraw/zinc/80/76/86/571807686.db2.gz FBTLTOCOJXXFLN-SECBINFHSA-N 1 0 283.332 -0.190 1 0 endogenous,in-vitro CBAFRO O=C(OC[C@]12C=C[C@@H]3O[C@@H]3[C@H]1O2)[C@H]1C[NH2+]CCS1 ZINC000253617793 352383322 /nfs/dbraw/zinc/38/33/22/352383322.db2.gz RENUTFOLWHSMON-KUNJHIDRSA-N 1 0 269.322 -0.291 2 0 CBAFRO O=C(OC[C@]12C=C[C@@H]3O[C@@H]3[C@H]1O2)[C@@H]1C[NH2+]CCS1 ZINC000253617794 189995634 /nfs/dbraw/zinc/99/56/34/189995634.db2.gz RENUTFOLWHSMON-OFKSJOQMSA-N 1 0 269.322 -0.291 2 0 CBAFRO NS(=O)(=O)c1nc2ccc(NC(=O)C[NH3+])cc2s1 ZINC000013800467 170595396 /nfs/dbraw/zinc/59/53/96/170595396.db2.gz XKTOGAYSSPHDPM-UHFFFAOYSA-N 1 0 286.338 -0.159 1 0 CBAFRO CC(C)C[C@H]([NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000003114936 574411935 /nfs/dbraw/zinc/41/19/35/574411935.db2.gz SENJXOPIZNYLHU-DTWKUNHWSA-N 1 0 287.364 -0.808 1 0 endogenous,in-vitro CBAFRO [NH3+]CCCC[C@H]([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100387436 574417963 /nfs/dbraw/zinc/41/79/63/574417963.db2.gz FBTLTOCOJXXFLN-VIFPVBQESA-N 1 0 283.332 -0.190 1 0 endogenous,in-vitro CBAFRO COCC(=O)N1C[C@H](CO)[C@H](C[N@@H+]2CCCN(C)CC2)C1 ZINC000091644865 180214808 /nfs/dbraw/zinc/21/48/08/180214808.db2.gz PVLKKCBOSNPMEP-ZIAGYGMSSA-N 1 0 299.415 -0.663 1 0 CBAFRO NNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F ZINC000006585190 170216390 /nfs/dbraw/zinc/21/63/90/170216390.db2.gz WFIWSSAPYXABIA-JFWOZONXSA-N 1 0 268.252 -0.270 1 0 CBAFRO CCCCCC[NH2+][C@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028002696 581096992 /nfs/dbraw/zinc/09/69/92/581096992.db2.gz FXJBVMOREQVERO-UMSGYPCISA-N 1 0 259.346 -0.460 1 0 CBAFRO O=c1[nH]cnc2c(C[N@@H+]3C[C@@H](O)[C@H](CO)C3)c[nH]c21 ZINC000024963330 581101364 /nfs/dbraw/zinc/10/13/64/581101364.db2.gz AFNHHLILYQEHKK-DTWKUNHWSA-N 1 0 264.285 -0.552 1 0 CBAFRO CC(C)NC(=O)CNS(=O)(=O)c1cccc(C(N)=[NH2+])c1 ZINC000095566013 185010588 /nfs/dbraw/zinc/01/05/88/185010588.db2.gz NLTSRLWPNQQVRP-UHFFFAOYSA-N 1 0 298.368 -0.226 1 0 CBAFRO CC(=O)N[C@@H]1C[N@H+](Cc2ccccc2)[C@H](CO)[C@H]1O ZINC000095590667 185014494 /nfs/dbraw/zinc/01/44/94/185014494.db2.gz FKQMFCGTFUYKQO-MCIONIFRSA-N 1 0 264.325 -0.271 1 0 CBAFRO COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])C(C)C ZINC000096921292 185131324 /nfs/dbraw/zinc/13/13/24/185131324.db2.gz SOTMNTBAGUGOAS-ZJUUUORDSA-N 1 0 268.317 -0.407 1 0 CBAFRO Cc1nc2cnc(N3CC[NH2+]CC3)nc2n(C)c1=O ZINC000004238527 134647355 /nfs/dbraw/zinc/64/73/55/134647355.db2.gz UNKNRYBUAQTJIA-UHFFFAOYSA-N 1 0 260.301 -0.558 1 0 CBAFRO Nc1nccc2c1ncn2[C@@H]1C[C@H](C[NH3+])[C@H](O)[C@@H]1O ZINC000026183526 171475464 /nfs/dbraw/zinc/47/54/64/171475464.db2.gz LFMZHWQIXHERRD-WKNZSSQBSA-N 1 0 263.301 -0.745 1 0 CBAFRO COC[C@@H](NC[C@H]1[NH2+]C[C@H](O)[C@@H]1O)c1ccccc1 ZINC000028463297 171559057 /nfs/dbraw/zinc/55/90/57/171559057.db2.gz LBDZNBLTXQQPGI-YIYPIFLZSA-N 1 0 266.341 -0.343 1 0 CBAFRO [NH3+]CCN1CCN2C(=O)CN(C(=O)c3ccccc3)C[C@@H]12 ZINC000061947654 527186379 /nfs/dbraw/zinc/18/63/79/527186379.db2.gz IZAUOCGOYGMQLW-ZDUSSCGKSA-N 1 0 288.351 -0.429 3 0 CBAFRO [O-]c1cccc2[n+]1C[C@H]1C[C@@H]2C[N@H+]2CC[C@@H](O)C[C@H]12 ZINC000013375559 560104776 /nfs/dbraw/zinc/10/47/76/560104776.db2.gz AOOCSKCGZYCEJX-HKUMRIAESA-N 1 0 260.337 -0.004 1 0 biogenic,in-man CBAFRO NC1(N)C=C([S@](=O)c2ccccc2)C=CC1(O)O ZINC000086862222 220199139 /nfs/dbraw/zinc/19/91/39/220199139.db2.gz IPIWBTVXVUYXDQ-SFHVURJKSA-N 1 0 266.322 -0.458 2 0 CBAFRO CCC[NH2+][C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000005785132 170140532 /nfs/dbraw/zinc/14/05/32/170140532.db2.gz DCTBFMQJAPGSAT-GMTAPVOTSA-N 1 0 283.328 -0.507 1 0 CBAFRO CCCSC[C@@H]([NH3+])[C@H](O)C(=O)N[C@@H](C)C(=O)OCC ZINC000027996732 171542933 /nfs/dbraw/zinc/54/29/33/171542933.db2.gz RAVLHDSYABMMEL-AEJSXWLSSA-N 1 0 292.401 -0.114 1 0 CBAFRO COC[C@@H](NC(C)=O)C(=O)NCc1ccc(C[NH3+])cc1 ZINC000045254245 175336836 /nfs/dbraw/zinc/33/68/36/175336836.db2.gz CEYYGPHXFUAIBT-CYBMUJFWSA-N 1 0 279.340 -0.087 1 0 CBAFRO CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000034018735 571748918 /nfs/dbraw/zinc/74/89/18/571748918.db2.gz HYXQKVOADYPQEA-HRDYMLBCSA-N 1 0 287.364 -0.808 1 0 endogenous,in-vitro CBAFRO CC[C@@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000001576265 574411234 /nfs/dbraw/zinc/41/12/34/574411234.db2.gz QYLJIYOGHRGUIH-VGMNWLOBSA-N 1 0 287.364 -0.808 1 0 endogenous,in-vitro CBAFRO CCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000036159257 581096843 /nfs/dbraw/zinc/09/68/43/581096843.db2.gz FXJBVMOREQVERO-LPWJVIDDSA-N 1 0 259.346 -0.460 1 0 CBAFRO C[NH+](C)C[C@@H](O)CN1C(=O)C2=C(SCCS2)C1=O ZINC000103279267 185824775 /nfs/dbraw/zinc/82/47/75/185824775.db2.gz QPNOPNWGXRWXMO-SSDOTTSWSA-N 1 0 288.394 -0.031 1 0 CBAFRO [NH3+]CCC1=c2cc(C[C@H]3COC(=O)N3)ccc2=NC1 ZINC000306121212 220325929 /nfs/dbraw/zinc/32/59/29/220325929.db2.gz DDMJVGRHJICQRT-NSHDSACASA-N 1 0 259.309 -0.530 2 0 CBAFRO CCOC(OCC)[C@H]([NH3+])[C@@H](O)[C@@H](O)[C@H]1COC(C)(C)O1 ZINC000005841007 170146386 /nfs/dbraw/zinc/14/63/86/170146386.db2.gz ZWVGYNRKLYPVBU-CHWFTXMASA-N 1 0 293.360 -0.414 1 0 CBAFRO [NH2+]=C1N[C@H](CCCO)N(CCCO)c2nc[nH]c21 ZINC000026403184 171483142 /nfs/dbraw/zinc/48/31/42/171483142.db2.gz NRKVDOJSUPZIHA-QMMMGPOBSA-N 1 0 253.306 -0.584 1 0 CBAFRO CCOC(=O)[C@H](C)NC(=O)[C@H](O)[C@H]([NH3+])CCSCC ZINC000027996348 171543037 /nfs/dbraw/zinc/54/30/37/171543037.db2.gz LREGJPDHPZEXTR-IVZWLZJFSA-N 1 0 292.401 -0.114 1 0 CBAFRO O=C1CCC[C@@H]2[C@H]3C[C@H](O)C[N@H+]4CCC[C@@](O)(CN12)[C@@H]34 ZINC000034263464 560087493 /nfs/dbraw/zinc/08/74/93/560087493.db2.gz BYQQDLUCCAZYJO-PGKPSXLWSA-N 1 0 280.368 -0.043 1 0 biogenic,in-vitro CBAFRO NC(=O)CC[C@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100386467 571805213 /nfs/dbraw/zinc/80/52/13/571805213.db2.gz XPUDEVRDNNAXHJ-ZETCQYMHSA-N 1 0 274.321 -0.891 1 0 endogenous,in-vitro CBAFRO [NH3+][C@H](CN1CCOCC1)C(=O)NCc1ccccc1 ZINC000095559659 185009505 /nfs/dbraw/zinc/00/95/05/185009505.db2.gz ZOIRKLGIGWLFDN-CYBMUJFWSA-N 1 0 263.341 -0.038 1 0 CBAFRO CC(=O)N[C@H]1C[N@H+](Cc2ccccc2)[C@@H](CO)[C@@H]1O ZINC000095592069 185014688 /nfs/dbraw/zinc/01/46/88/185014688.db2.gz FKQMFCGTFUYKQO-MELADBBJSA-N 1 0 264.325 -0.271 1 0 CBAFRO [NH3+]CCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000169315777 188656908 /nfs/dbraw/zinc/65/69/08/188656908.db2.gz PDZHSBDSNZHYMM-LVEVGFFFSA-N 1 0 295.401 -0.961 1 0 CBAFRO [NH3+][C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000006524031 170210107 /nfs/dbraw/zinc/21/01/07/170210107.db2.gz XMGRPHZCXLUGMR-RRKCRQDMSA-N 1 0 295.217 -0.838 1 0 CBAFRO NNc1[nH+]cnc2c1ncn2[C@H]1O[C@H](CO)C[C@@H]1F ZINC000017221027 170730411 /nfs/dbraw/zinc/73/04/11/170730411.db2.gz WFIWSSAPYXABIA-VGIXGZPDSA-N 1 0 268.252 -0.270 1 0 CBAFRO O[C@@H]1[C@@H](O)C[C@@H]2c3cc4c(cc3C[NH2+][C@H]2[C@@H]1O)OCO4 ZINC000040421686 174257898 /nfs/dbraw/zinc/25/78/98/174257898.db2.gz LGMWGDAJMNZCHV-OEHCEXGNSA-N 1 0 279.292 -0.543 1 0 CBAFRO C[NH2+][C@@H]1CCN(c2cc(N)nc(NCCO)n2)C1 ZINC000071418530 176160347 /nfs/dbraw/zinc/16/03/47/176160347.db2.gz YEONCWYNVXCPOF-MRVPVSSYSA-N 1 0 252.322 -0.739 1 0 CBAFRO O=C1[C@H](O)[C@@H](O)C[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000066065988 527115394 /nfs/dbraw/zinc/11/53/94/527115394.db2.gz WABLXGNDZXPWFN-ZSOGLFGHSA-N 1 0 280.368 -0.187 1 0 CBAFRO CSCC[C@@H]([NH3+])C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-] ZINC000050028020 574415257 /nfs/dbraw/zinc/41/52/57/574415257.db2.gz QNAISRNXSIMUNW-RKDXNWHRSA-N 1 0 277.390 -0.235 1 0 endogenous,in-vitro CBAFRO NC(=O)CC[C@@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100386464 574417561 /nfs/dbraw/zinc/41/75/61/574417561.db2.gz XPUDEVRDNNAXHJ-SSDOTTSWSA-N 1 0 274.321 -0.891 1 0 endogenous,in-vitro CBAFRO