smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@](Cc1cc(O)c(O)cc1Br)(NN)C(=O)[O-] ZINC000065734968 184378111 /nfs/dbraw/zinc/37/81/11/184378111.db2.gz ZIBONFZRHFUWIX-JTQLQIEISA-N -1 0 305.128 0.709 40 10 in-vitro DCCBRM O=C1[N-]C(=O)C(=Cc2cc(Br)ccc2O)C(=O)N1 ZINC000003210686 395682380 /nfs/dbraw/zinc/68/23/80/395682380.db2.gz BVGKJEWTDAMYSN-UHFFFAOYSA-N -1 0 311.091 0.904 40 10 DCCBRM COCCn1c(C)cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c1C ZINC000408596458 239273788 /nfs/dbraw/zinc/27/37/88/239273788.db2.gz ZLMUYIDKITXMAI-KPKJPENVSA-N -1 0 321.333 0.729 40 10 DCCBRM COc1cc(N2CCOCC2)ccc1/C=C1/NC(=O)[N-]C1=O ZINC000409236553 532957997 /nfs/dbraw/zinc/95/79/97/532957997.db2.gz SUCATOUZMJOJHH-XYOKQWHBSA-N -1 0 303.318 0.712 40 10 DCCBRM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc2sc(=O)oc21 ZINC000005720196 181276047 /nfs/dbraw/zinc/27/60/47/181276047.db2.gz ZWJHPSINXORPTB-UHFFFAOYSA-N -1 0 320.282 0.613 40 10 DCCBRM CCOCCNC=C1C(=O)[N-]C(=O)N(Cc2ccco2)C1=O ZINC000019831071 182153860 /nfs/dbraw/zinc/15/38/60/182153860.db2.gz OVWOWXLNJOQNNI-DHZHZOJOSA-N -1 0 307.306 0.368 40 10 DCCBRM O=C([O-])COc1ccccc1C=C1C(=O)NC(=S)NC1=O ZINC000023380900 182359480 /nfs/dbraw/zinc/35/94/80/182359480.db2.gz JLLSAJHCWDHSMI-UHFFFAOYSA-N -1 0 306.299 0.905 40 10 DCCBRM COc1ccc(NC(=O)N/C=C2\C(=O)[N-]C(=O)N(C)C2=O)cc1 ZINC000408529322 534101778 /nfs/dbraw/zinc/10/17/78/534101778.db2.gz HLWODVZVXRZVIW-JXMROGBWSA-N -1 0 318.289 0.409 40 10 DCCBRM COCCCNC=C1C(=O)[N-]C(=O)N(Cc2ccco2)C1=O ZINC000006380114 181335902 /nfs/dbraw/zinc/33/59/02/181335902.db2.gz SDEBTFWZXVGHLV-DHZHZOJOSA-N -1 0 307.306 0.368 40 10 DCCBRM CC1CCN(N=Nc2nc3c([O-])n(C)c(=O)n(C)c-3n2)CC1 ZINC000102227573 415595680 /nfs/dbraw/zinc/59/56/80/415595680.db2.gz DGIMUZCEBVCVEW-MSUUIHNZSA-N -1 0 305.342 0.691 40 10 DCCBRM COc1cc(C=C2C(=O)NC(=S)NC2=O)cc([N+](=O)[O-])c1[O-] ZINC000003141768 294975132 /nfs/dbraw/zinc/97/51/32/294975132.db2.gz OOVOOFWGPOGELA-UHFFFAOYSA-N -1 0 323.286 0.223 40 10 DCCBRM CN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2[O-])C(=O)N(C)C1=S ZINC000005982155 395682902 /nfs/dbraw/zinc/68/29/02/395682902.db2.gz AWPIYEXZVCOZQF-UHFFFAOYSA-N -1 0 321.314 0.899 40 10 DCCBRM Cn1c2[nH]c(/N=N/SCCC(=O)[O-])nc2c(=O)n(C)c1=O ZINC000016990223 415155536 /nfs/dbraw/zinc/15/55/36/415155536.db2.gz XNUPZDCWFMNZBT-BUHFOSPRSA-N -1 0 312.311 0.167 40 10 DCCBRM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNC[C@@H]1CCCO1 ZINC000019831068 182154007 /nfs/dbraw/zinc/15/40/07/182154007.db2.gz PINIIOWFDFFERQ-UVIKPUKZSA-N -1 0 319.317 0.511 40 10 DCCBRM C[C@@H]1CCCCN1N=Nc1nc2c([O-])n(C)c(=O)n(C)c-2n1 ZINC000102850641 415601087 /nfs/dbraw/zinc/60/10/87/415601087.db2.gz HIGWGWZKJVLWIX-ZCQWTPPMSA-N -1 0 305.342 0.833 40 10 DCCBRM COc1ccccc1N1C(=O)[N-]C(=O)C(=CN(C)CCO)C1=O ZINC000408532505 534129698 /nfs/dbraw/zinc/12/96/98/534129698.db2.gz MXGCSAUJWGPXNJ-MDZDMXLPSA-N -1 0 319.317 0.086 40 10 DCCBRM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNC[C@H]1CCCO1 ZINC000019831069 182153901 /nfs/dbraw/zinc/15/39/01/182153901.db2.gz PINIIOWFDFFERQ-BKLZJWBFSA-N -1 0 319.317 0.511 40 10 DCCBRM Cc1cccc(C)c1NC(=S)NC=C1C(=O)[N-]C(=O)NC1=O ZINC000006491144 415134083 /nfs/dbraw/zinc/13/40/83/415134083.db2.gz TYJXCWYERDULPG-UHFFFAOYSA-N -1 0 318.358 0.840 40 10 DCCBRM CN1C(=O)C(=CNc2ccccc2C(=O)[O-])C(=O)N(C)C1=O ZINC000049048527 289790698 /nfs/dbraw/zinc/79/06/98/289790698.db2.gz OSTWLUFBPLPBPV-UHFFFAOYSA-N -1 0 303.274 0.731 40 10 DCCBRM CCc1ccccc1N1C(=O)[N-]C(=O)C(=CN(C)CCO)C1=O ZINC000408537963 529586652 /nfs/dbraw/zinc/58/66/52/529586652.db2.gz IPJXDYJDRIXXIF-ZRDIBKRKSA-N -1 0 317.345 0.640 40 10 DCCBRM C[C@](Cc1cc(O)c(O)cc1Br)(NN)C(=O)[O-] ZINC000065734967 184377996 /nfs/dbraw/zinc/37/79/96/184377996.db2.gz ZIBONFZRHFUWIX-SNVBAGLBSA-N -1 0 305.128 0.709 40 10 in-vitro DCCBRM Cn1c2[nH]c(/N=N\SCCC(=O)[O-])nc2c(=O)n(C)c1=O ZINC000008615287 302899228 /nfs/dbraw/zinc/89/92/28/302899228.db2.gz XNUPZDCWFMNZBT-YPKPFQOOSA-N -1 0 312.311 0.167 40 10 DCCBRM Cc1cc(C)c2[nH]c(=O)c(C=C3C(=O)[N-]C(=O)NC3=O)cc2c1 ZINC000041074135 183163360 /nfs/dbraw/zinc/16/33/60/183163360.db2.gz AGYPKENRIQAPDC-UHFFFAOYSA-N -1 0 311.297 0.894 40 10 DCCBRM O=C1[N-]C(=O)C(=CNc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(=O)N1 ZINC000003025836 284858965 /nfs/dbraw/zinc/85/89/65/284858965.db2.gz NQBBFXZNKKSEEL-UHFFFAOYSA-N -1 0 321.205 0.165 40 10 DCCBRM C[C@H]1CCCCN1N=Nc1nc2c([n-]1)c(=O)n(C)c(=O)n2C ZINC000001691243 395681147 /nfs/dbraw/zinc/68/11/47/395681147.db2.gz HIGWGWZKJVLWIX-ZQHZZJAZSA-N -1 0 305.342 0.833 40 10 DCCBRM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(C(N)=O)cc1 ZINC000103560441 395774842 /nfs/dbraw/zinc/77/48/42/395774842.db2.gz YRKQPRFNNZVKNM-HOBGCTPMSA-N -1 0 304.335 0.700 40 10 DCCBRM Nc1c2c(c(O)cc1S(=O)(=O)[O-])C(=O)c1ccccc1C2=O ZINC000005162650 415135004 /nfs/dbraw/zinc/13/50/04/415135004.db2.gz ZGDOXWZYKDETSP-UHFFFAOYSA-N -1 0 319.294 0.997 40 10 DCCBRM C[C@@H]1O[C@H](CC(=O)[O-])C[C@]23O[C@]12C(=O)c1c(O)cccc1C3=O ZINC000252506428 416334661 /nfs/dbraw/zinc/33/46/61/416334661.db2.gz SVGOJJZXRJJDLY-WKRQNYRMSA-N -1 0 318.281 0.931 40 10 biogenic,in-vitro DCCBRM CC(=O)N/C=C1\C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O ZINC000408534728 417167755 /nfs/dbraw/zinc/16/77/55/417167755.db2.gz WONOVSOEQUUFSI-SOFGYWHQSA-N -1 0 307.693 0.943 40 10 DCCBRM CCCCCCN1C(=O)[N-]C(=O)/C(=C\NN2CCOCC2)C1=O ZINC000018039601 1171402519 /nfs/dbraw/zinc/40/25/19/1171402519.db2.gz VMTIWXOYBGFSRC-VAWYXSNFSA-N -1 0 324.381 0.366 40 10 DCCBRM CN(C)c1ccc([N+](=O)[O-])cc1C=C1C(=O)[N-]C(=O)NC1=O ZINC000409003375 529786005 /nfs/dbraw/zinc/78/60/05/529786005.db2.gz ZRRDEAJWVHSFEV-UHFFFAOYSA-N -1 0 304.262 0.410 40 10 DCCBRM O=C([O-])[C@@H](Cc1c[nH]cn1)N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O ZINC000100711165 304094334 /nfs/dbraw/zinc/09/43/34/304094334.db2.gz MFFPEGFJBWIOEQ-GARJFASQSA-N -1 0 323.736 0.923 40 10 DCCBRM C[C@H](Oc1ccccc1C=C1C(=O)NC(=S)NC1=O)C(=O)[O-] ZINC000409188056 239275200 /nfs/dbraw/zinc/27/52/00/239275200.db2.gz FLFHCWPDOGWFPL-ZETCQYMHSA-N -1 0 320.326 0.453 40 10 DCCBRM Nc1nc(N)c(/N=N/c2cccc(S(=O)(=O)[O-])c2)c(N)n1 ZINC000004879413 181167743 /nfs/dbraw/zinc/16/77/43/181167743.db2.gz TZPWRYQLBOAASK-WUKNDPDISA-N -1 0 309.311 0.885 40 10 DCCBRM Nc1nc(N)c(/N=N\c2ccc(S(=O)(=O)[O-])cc2)c(N)n1 ZINC000017173459 395690661 /nfs/dbraw/zinc/69/06/61/395690661.db2.gz XTTCCPVIYILKCY-MSUUIHNZSA-N -1 0 309.311 0.885 40 10 DCCBRM CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(C)C2=O)cc1 ZINC000137051549 395949294 /nfs/dbraw/zinc/94/92/94/395949294.db2.gz RVNLLXOCGDDLAJ-DHZHZOJOSA-N -1 0 317.301 0.867 40 10 DCCBRM CCOCCNC=C1C(=O)[N-]C(=O)N(Cc2ccco2)C1=O ZINC000100472697 395763204 /nfs/dbraw/zinc/76/32/04/395763204.db2.gz OVWOWXLNJOQNNI-FLIBITNWSA-N -1 0 307.306 0.368 40 10 DCCBRM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(C(N)=O)cc1 ZINC000103560446 395774849 /nfs/dbraw/zinc/77/48/49/395774849.db2.gz YRKQPRFNNZVKNM-FZQCLQRZSA-N -1 0 304.335 0.700 40 10 DCCBRM CN1CCN(c2ccc(C=C3C(=O)[N-]C(=O)NC3=O)o2)CC1 ZINC000022239090 290057507 /nfs/dbraw/zinc/05/75/07/290057507.db2.gz YFFWIQQGTCUKQT-UHFFFAOYSA-N -1 0 304.306 0.621 40 10 DCCBRM COc1ccccc1NC(=S)NC=C1C(=O)[N-]C(=O)NC1=O ZINC000006424811 181340137 /nfs/dbraw/zinc/34/01/37/181340137.db2.gz LNUJFKCRGVYZRW-UHFFFAOYSA-N -1 0 320.330 0.232 40 10 DCCBRM CC1CCN(N=Nc2nc3c([n-]2)c(=O)n(C)c(=O)n3C)CC1 ZINC000001691244 415126687 /nfs/dbraw/zinc/12/66/87/415126687.db2.gz DGIMUZCEBVCVEW-WUKNDPDISA-N -1 0 305.342 0.691 40 10 DCCBRM O=C([O-])[C@@H](Cc1c[nH]cn1)N1C(=O)[C@@H]2CC=C(Cl)C[C@@H]2C1=O ZINC000018323259 304095037 /nfs/dbraw/zinc/09/50/37/304095037.db2.gz MFFPEGFJBWIOEQ-OUAUKWLOSA-N -1 0 323.736 0.923 40 10 DCCBRM Nc1nc(N)c(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(N)n1 ZINC000005544215 181255456 /nfs/dbraw/zinc/25/54/56/181255456.db2.gz XTTCCPVIYILKCY-WUKNDPDISA-N -1 0 309.311 0.885 40 10 DCCBRM O=C([O-])[C@@H](Cc1c[nH]cn1)N1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O ZINC000009208675 395685181 /nfs/dbraw/zinc/68/51/81/395685181.db2.gz MFFPEGFJBWIOEQ-GMTAPVOTSA-N -1 0 323.736 0.923 40 10 DCCBRM COc1cc(C=C2C(=O)N(c3nnn[n-]3)N=C2C)ccc1O ZINC000100180184 395762815 /nfs/dbraw/zinc/76/28/15/395762815.db2.gz AGHDDYJNUGRNGZ-WEVVVXLNSA-N -1 0 300.278 0.720 40 10 biogenic,in-vitro DCCBRM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNC(C)=O)C2=O)cc1 ZINC000408536308 528482971 /nfs/dbraw/zinc/48/29/71/528482971.db2.gz WBYCQXWEZWMXRK-XYOKQWHBSA-N -1 0 317.301 0.688 40 10 DCCBRM Cc1ccc(N2C(=O)C(=CNNCCO)C(=O)[N-]C2=S)cc1 ZINC000038160738 1171452470 /nfs/dbraw/zinc/45/24/70/1171452470.db2.gz FPHAKRIGLRRHDR-FLIBITNWSA-N -1 0 320.374 0.553 40 10 DCCBRM CN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2[O-])C(=O)N(C)C1=S ZINC000408960745 397358264 /nfs/dbraw/zinc/35/82/64/397358264.db2.gz IKCJMOKLPXYTEQ-UHFFFAOYSA-N -1 0 321.314 0.899 40 10 DCCBRM Nc1nc(N)c(/N=N/c2ccccc2S(=O)(=O)[O-])c(N)n1 ZINC000004878927 395682681 /nfs/dbraw/zinc/68/26/81/395682681.db2.gz JWZYXWGHLXQKEK-WUKNDPDISA-N -1 0 309.311 0.885 40 10 DCCBRM C[C@@H]1CCCCN1N=Nc1nc2c([n-]1)c(=O)n(C)c(=O)n2C ZINC000002043969 296307626 /nfs/dbraw/zinc/30/76/26/296307626.db2.gz HIGWGWZKJVLWIX-HEKIWLDQSA-N -1 0 305.342 0.833 40 10 DCCBRM COCCCNC=C1C(=O)[N-]C(=O)N(Cc2ccco2)C1=O ZINC000100472701 395763173 /nfs/dbraw/zinc/76/31/73/395763173.db2.gz SDEBTFWZXVGHLV-FLIBITNWSA-N -1 0 307.306 0.368 40 10 DCCBRM CCc1ccc(N2C(=O)[N-]C(=O)C(=CNNCCO)C2=O)cc1 ZINC000038187652 1171454531 /nfs/dbraw/zinc/45/45/31/1171454531.db2.gz WQPDWRPUIOOWKG-XFXZXTDPSA-N -1 0 318.333 0.643 40 10 DCCBRM CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1C(=O)[O-] ZINC000006439739 181341374 /nfs/dbraw/zinc/34/13/74/181341374.db2.gz SLONHTVJPWMCQY-UHFFFAOYSA-N -1 0 320.326 0.698 40 10 DCCBRM C[C@@](Cc1cc(O)c(O)c(Br)c1)(NN)C(=O)[O-] ZINC000065734972 184377982 /nfs/dbraw/zinc/37/79/82/184377982.db2.gz FHNPUJKHGIKUPC-JTQLQIEISA-N -1 0 305.128 0.709 40 10 in-vitro DCCBRM C[C@@H](Oc1ccccc1C=C1C(=O)NC(=S)NC1=O)C(=O)[O-] ZINC000409188051 296209898 /nfs/dbraw/zinc/20/98/98/296209898.db2.gz FLFHCWPDOGWFPL-SSDOTTSWSA-N -1 0 320.326 0.453 40 10 DCCBRM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OC(C)=O ZINC000408755509 528257022 /nfs/dbraw/zinc/25/70/22/528257022.db2.gz OBWFJPUABUZKIP-UHFFFAOYSA-N -1 0 318.285 0.760 40 10 DCCBRM CCOc1cc2c(cc1C=C1C(=O)[N-]C(=O)NC1=O)OCO2 ZINC000409103227 528337828 /nfs/dbraw/zinc/33/78/28/528337828.db2.gz XMQGMPPTUCJEFB-UHFFFAOYSA-N -1 0 304.258 0.563 40 10 DCCBRM CN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)NC1=S ZINC000006578459 395682923 /nfs/dbraw/zinc/68/29/23/395682923.db2.gz YXROEPPVLIAPEE-QPJJXVBHSA-N -1 0 307.287 0.557 40 10 DCCBRM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNC[C@H]1CCCO1 ZINC000100986670 395763955 /nfs/dbraw/zinc/76/39/55/395763955.db2.gz PINIIOWFDFFERQ-ZDIKFAODSA-N -1 0 319.317 0.511 40 10 DCCBRM O=C([O-])[C@@H](Cc1c[nH]cn1)N1C(=O)[C@@H]2CC(Cl)=CC[C@@H]2C1=O ZINC000102674808 395771165 /nfs/dbraw/zinc/77/11/65/395771165.db2.gz MFFPEGFJBWIOEQ-HBNTYKKESA-N -1 0 323.736 0.923 40 10 DCCBRM Cn1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)[O-])C2=O)c1 ZINC000005373984 181236088 /nfs/dbraw/zinc/23/60/88/181236088.db2.gz FLHKRSAOGAXLKE-DHFUWRPHSA-N -1 0 312.372 0.672 40 10 DCCBRM Cc1cc([N+](=O)[O-])ccc1NC=C1C(=O)[N-]C(=O)N(C)C1=O ZINC000408539149 239273823 /nfs/dbraw/zinc/27/38/23/239273823.db2.gz UGOZDEJGEMAMBC-RMKNXTFCSA-N -1 0 304.262 0.907 40 10 DCCBRM Cc1cc(C)c(NC=C2C(=O)[N-]C(=O)NC2=O)c([N+](=O)[O-])c1 ZINC000004359065 415130727 /nfs/dbraw/zinc/13/07/27/415130727.db2.gz GJKJYWCETKKQMQ-UHFFFAOYSA-N -1 0 304.262 0.873 40 10 DCCBRM C[C@@H]1CCCN(N=Nc2nc3c([O-])n(C)c(=O)n(C)c-3n2)C1 ZINC000104386470 415623875 /nfs/dbraw/zinc/62/38/75/415623875.db2.gz OZGNTMGMSYBCHF-ZCQWTPPMSA-N -1 0 305.342 0.691 40 10 DCCBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNNCCO)C2=O)c1 ZINC000038169855 1171453111 /nfs/dbraw/zinc/45/31/11/1171453111.db2.gz BZTVCUXRMXJQPC-FLIBITNWSA-N -1 0 304.306 0.389 40 10 DCCBRM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNNCCO ZINC000038169132 1171453096 /nfs/dbraw/zinc/45/30/96/1171453096.db2.gz RFVFYCXJQMFEOE-YFHOEESVSA-N -1 0 324.724 0.734 40 10 DCCBRM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNC[C@@H]1CCCO1 ZINC000100986669 395763859 /nfs/dbraw/zinc/76/38/59/395763859.db2.gz PINIIOWFDFFERQ-MJWAUXSNSA-N -1 0 319.317 0.511 40 10 DCCBRM O=C([O-])[C@@H](Cc1ccc(O)c(O)c1)NC(=O)c1cccnc1 ZINC000006402546 181338183 /nfs/dbraw/zinc/33/81/83/181338183.db2.gz WZIBBSHUMNXGGB-LLVKDONJSA-N -1 0 302.286 0.919 40 10 DCCBRM Nc1nc(N)c(/N=N\c2ccccc2S(=O)(=O)[O-])c(N)n1 ZINC000017426716 395690811 /nfs/dbraw/zinc/69/08/11/395690811.db2.gz JWZYXWGHLXQKEK-MSUUIHNZSA-N -1 0 309.311 0.885 40 10 DCCBRM Cc1ccc(C)c(N2C(=O)[N-]C(=O)C(=CNCCO)C2=O)c1 ZINC000408533303 533675063 /nfs/dbraw/zinc/67/50/63/533675063.db2.gz OKNGUYITXJGYFC-DHZHZOJOSA-N -1 0 303.318 0.352 40 10 DCCBRM C[C@@H]1CCCN(N=Nc2nc3c([n-]2)c(=O)n(C)c(=O)n3C)C1 ZINC000017782070 415154228 /nfs/dbraw/zinc/15/42/28/415154228.db2.gz OZGNTMGMSYBCHF-HEKIWLDQSA-N -1 0 305.342 0.691 40 10 DCCBRM O=C1[N-]C(=O)/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)N1 ZINC000108804770 296356481 /nfs/dbraw/zinc/35/64/81/296356481.db2.gz QGWBDBDKQZVDDE-JXMROGBWSA-N -1 0 318.289 0.612 40 10 DCCBRM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)C1=CNNCCO ZINC000038167971 1171452721 /nfs/dbraw/zinc/45/27/21/1171452721.db2.gz URMOSBWKEKQXJK-FLIBITNWSA-N -1 0 304.306 0.076 40 10 DCCBRM Cc1ccc(NC(=O)N/C=C2\C(=O)[N-]C(=O)N(C)C2=O)cc1 ZINC000408539806 239273493 /nfs/dbraw/zinc/27/34/93/239273493.db2.gz ZBCOVRYHVLUCLD-JXMROGBWSA-N -1 0 302.290 0.709 40 10 DCCBRM C[C@H]1CCCCN1N=Nc1nc2c([O-])n(C)c(=O)n(C)c-2n1 ZINC000102850642 290377178 /nfs/dbraw/zinc/37/71/78/290377178.db2.gz HIGWGWZKJVLWIX-CABSNYGISA-N -1 0 305.342 0.833 40 10 DCCBRM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OC(C)=O ZINC000408753137 533717621 /nfs/dbraw/zinc/71/76/21/533717621.db2.gz HZEUODGUBIBUBO-UHFFFAOYSA-N -1 0 304.258 0.370 40 10 DCCBRM O=C1[N-]C(=O)C(=CNc2ccc(Br)cn2)C(=O)N1 ZINC000006257710 181323604 /nfs/dbraw/zinc/32/36/04/181323604.db2.gz UBCGGWMYXUNYMA-UHFFFAOYSA-N -1 0 311.095 0.506 40 10 DCCBRM COc1c(O)ccc(C=C2C(=O)[N-]C(=O)NC2=O)c1[N+](=O)[O-] ZINC000408718060 533443632 /nfs/dbraw/zinc/44/36/32/533443632.db2.gz GHUMGTDQGJBHIA-UHFFFAOYSA-N -1 0 307.218 0.058 40 10 DCCBRM C[C@H]1CCCN(N=Nc2nc3c([O-])n(C)c(=O)n(C)c-3n2)C1 ZINC000017323128 415154922 /nfs/dbraw/zinc/15/49/22/415154922.db2.gz OZGNTMGMSYBCHF-ZQHZZJAZSA-N -1 0 305.342 0.691 40 10 DCCBRM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNN1CCOCC1 ZINC000038169783 1171453196 /nfs/dbraw/zinc/45/31/96/1171453196.db2.gz WQYIYGSVXSLEBK-DHZHZOJOSA-N -1 0 320.305 0.419 40 10 DCCBRM O=C([O-])CCN1C(=O)/C(=C\N2CCOCC2)SC1=S ZINC000011765445 181704509 /nfs/dbraw/zinc/70/45/09/181704509.db2.gz CRCGBJDTAOVPEC-BQYQJAHWSA-N -1 0 302.377 0.495 40 10 DCCBRM O=C1[N-]C(=O)C(=CNc2ccc(Cl)cc2[N+](=O)[O-])C(=O)N1 ZINC000004413346 181108428 /nfs/dbraw/zinc/10/84/28/181108428.db2.gz GVWHSFPNTQFCAB-UHFFFAOYSA-N -1 0 310.653 0.910 40 10 DCCBRM Cn1ccc(/C=C2/SC(=S)N([C@H](CO)C(=O)[O-])C2=O)c1 ZINC000005373987 302947305 /nfs/dbraw/zinc/94/73/05/302947305.db2.gz FLHKRSAOGAXLKE-SXPLAPADSA-N -1 0 312.372 0.672 40 10 DCCBRM C[C@](Cc1cc(O)c(O)c(Br)c1)(NN)C(=O)[O-] ZINC000065734970 184378230 /nfs/dbraw/zinc/37/82/30/184378230.db2.gz FHNPUJKHGIKUPC-SNVBAGLBSA-N -1 0 305.128 0.709 40 10 in-vitro DCCBRM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\N1CCOCC1 ZINC000006242927 181321877 /nfs/dbraw/zinc/32/18/77/181321877.db2.gz HSTKMUUFMAVHPC-LUAWRHEFSA-N -1 0 305.290 0.074 40 10 DCCBRM C[C@H]1CCCN(N=Nc2nc3c([O-])n(C)c(=O)n(C)c-3n2)C1 ZINC000104386474 415627516 /nfs/dbraw/zinc/62/75/16/415627516.db2.gz OZGNTMGMSYBCHF-CABSNYGISA-N -1 0 305.342 0.691 40 10 DCCBRM Nc1nc(N)c(/N=N\c2cccc(S(=O)(=O)[O-])c2)c(N)n1 ZINC000017429896 395690738 /nfs/dbraw/zinc/69/07/38/395690738.db2.gz TZPWRYQLBOAASK-MSUUIHNZSA-N -1 0 309.311 0.885 40 10 DCCBRM O=C1[N-]C(=O)C(=CNCCc2c[nH]c3ccc(O)cc23)C(=O)N1 ZINC000035183012 395719493 /nfs/dbraw/zinc/71/94/93/395719493.db2.gz KCMVDWLRYDZOQP-UHFFFAOYSA-N -1 0 314.301 0.256 40 10 DCCBRM O=C1[N-]C(=O)/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)N1 ZINC000005659998 280278325 /nfs/dbraw/zinc/27/83/25/280278325.db2.gz QGWBDBDKQZVDDE-YFHOEESVSA-N -1 0 318.289 0.612 40 10 DCCBRM C[C@@H]1O[C@H](CC(=O)[O-])C[C@@]23O[C@@]12C(=O)c1c(O)cccc1C3=O ZINC000014612166 297647736 /nfs/dbraw/zinc/64/77/36/297647736.db2.gz SVGOJJZXRJJDLY-CDUDELDCSA-N -1 0 318.281 0.931 40 10 biogenic,in-vitro DCCBRM O=C([O-])[C@H](Cc1ccc(O)c(O)c1)NC(=O)c1cccnc1 ZINC000006829169 181396724 /nfs/dbraw/zinc/39/67/24/181396724.db2.gz WZIBBSHUMNXGGB-NSHDSACASA-N -1 0 302.286 0.919 40 10 DCCBRM Nc1nc(N)c(N=Nc2ccccc2S(=O)(=O)[O-])c(=O)[nH]1 ZINC000004878902 395682684 /nfs/dbraw/zinc/68/26/84/395682684.db2.gz XWJYBILNVJIMPH-FOCLMDBBSA-N -1 0 310.295 0.596 40 10 DCCBRM Nc1[nH]c(=O)[nH]c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1 ZINC000016400505 182043808 /nfs/dbraw/zinc/04/38/08/182043808.db2.gz VFZHMTWNDMLPHO-CCEZHUSRSA-N -1 0 311.279 0.308 40 10 DCCBRM