smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1[n-]nc(C)c1N=NN(C)C ZINC000104106101 384799466 /nfs/dbraw/zinc/79/94/66/384799466.db2.gz XJMYIVKYJZOXSO-QXMHVHEDSA-N -1 3 211.225 1.065 40 10 BDCBHM COC(=O)c1n[n-]c(C)c1N=NN(C)C ZINC000104106101 384799474 /nfs/dbraw/zinc/79/94/74/384799474.db2.gz XJMYIVKYJZOXSO-QXMHVHEDSA-N -1 3 211.225 1.065 40 10 BDCBHM CCN(CC)c1ccc([C@@H](N)C(=O)[O-])cc1 ZINC000074039653 388651675 /nfs/dbraw/zinc/65/16/75/388651675.db2.gz WXAIDIKAYUEWKN-LLVKDONJSA-N -1 3 222.288 1.617 40 10 BDCBHM CCn1ccc(CNCc2ccccc2[O-])n1 ZINC000020352490 172201543 /nfs/dbraw/zinc/20/15/43/172201543.db2.gz VSPYAWABUAZBCJ-UHFFFAOYSA-N -1 3 231.299 1.898 40 10 BDCBHM CC(C)(C)NCC(=O)c1ccc([O-])c(O)c1 ZINC000033506239 343255849 /nfs/dbraw/zinc/25/58/49/343255849.db2.gz RNGOPMBKNLMANA-UHFFFAOYSA-N -1 3 223.272 1.669 40 10 in-vitro BDCBHM O=c1[nH]c2c(s1)[C@@H](c1ccccc1[O-])NN2 ZINC000104832008 384847410 /nfs/dbraw/zinc/84/74/10/384847410.db2.gz FLCBABJHCZJJCI-SFYZADRCSA-N -1 3 235.268 1.175 40 10 BDCBHM [NH3+][C@@H](C(=O)[O-])c1c([O-])ccc2ccccc21 ZINC000013910753 491125699 /nfs/dbraw/zinc/12/56/99/491125699.db2.gz IJBVMBXKBDGZPQ-LLVKDONJSA-N -1 3 217.224 1.630 40 10 BDCBHM Nc1nc(NN=C2C=CC(=O)C=C2)cc(=O)[n-]1 ZINC000017022570 342919552 /nfs/dbraw/zinc/91/95/52/342919552.db2.gz REZVRJZHTFIXDK-PFONDFGASA-N -1 3 231.215 1.473 40 10 BDCBHM Cc1ccc(C2=NNC(=O)CC2)c([O-])c1 ZINC000005542544 346622779 /nfs/dbraw/zinc/62/27/79/346622779.db2.gz DIGVGLBAADTVFW-UHFFFAOYSA-N -1 3 204.229 1.315 40 10 BDCBHM O=c1[nH]c2c(s1)[C@H](c1ccccc1[O-])NN2 ZINC000104832010 384846726 /nfs/dbraw/zinc/84/67/26/384846726.db2.gz FLCBABJHCZJJCI-YUMQZZPRSA-N -1 3 235.268 1.175 40 10 BDCBHM CN(C)c1ccc([C@H](O)[N-]c2ncccn2)cc1 ZINC000005328616 348752593 /nfs/dbraw/zinc/75/25/93/348752593.db2.gz IMGKCHWAEQETQY-LBPRGKRZSA-N -1 3 244.298 1.646 40 10 BDCBHM COC(=O)c1[n-]nc(C(C)C)c1N=NN(C)C ZINC000018130139 342931788 /nfs/dbraw/zinc/93/17/88/342931788.db2.gz JRZJIRHQQNYGSS-BUHFOSPRSA-N -1 3 239.279 1.880 40 10 BDCBHM COC(=O)c1n[n-]c(C(C)C)c1N=NN(C)C ZINC000018130139 342931790 /nfs/dbraw/zinc/93/17/90/342931790.db2.gz JRZJIRHQQNYGSS-BUHFOSPRSA-N -1 3 239.279 1.880 40 10 BDCBHM Cn1ccc(CNCc2ccc(O)cc2[O-])n1 ZINC000020352562 357339699 /nfs/dbraw/zinc/33/96/99/357339699.db2.gz SVRQAPFFESZMJZ-UHFFFAOYSA-N -1 3 233.271 1.121 40 10 BDCBHM CC[C@@H](C)NCC(=O)c1ccc([O-])c(O)c1 ZINC000078914431 384474289 /nfs/dbraw/zinc/47/42/89/384474289.db2.gz YQKWKIDGEIMBEB-MRVPVSSYSA-N -1 3 223.272 1.669 40 10 BDCBHM Cc1nc(N)sc1-c1csc(=NN)[n-]1 ZINC000004245270 187246779 /nfs/dbraw/zinc/24/67/79/187246779.db2.gz JPEHMZYVJRJJFV-UHFFFAOYSA-N -1 3 227.318 1.443 40 10 BDCBHM C[C@@H](NN)c1ccc(Br)cc1[O-] ZINC000199794664 384552879 /nfs/dbraw/zinc/55/28/79/384552879.db2.gz MDFFJOQOZDFWGW-RXMQYKEDSA-N -1 3 231.093 1.679 40 10 BDCBHM COc1cc(C(=O)[O-])cc(CN(C)C)c1O ZINC000225723154 388843017 /nfs/dbraw/zinc/84/30/17/388843017.db2.gz BKEZHKGWCJDZKC-UHFFFAOYSA-N -1 3 225.244 1.161 40 10 BDCBHM [NH3+][C@H](C(=O)[O-])c1c([O-])ccc2ccccc21 ZINC000000022214 363183487 /nfs/dbraw/zinc/18/34/87/363183487.db2.gz IJBVMBXKBDGZPQ-NSHDSACASA-N -1 3 217.224 1.630 40 10 BDCBHM [O-]c1c(CN2CCOCC2)ccc2cccnc21 ZINC000024171425 188109264 /nfs/dbraw/zinc/10/92/64/188109264.db2.gz MNLWSYVFKKLRKO-UHFFFAOYSA-N -1 3 244.294 1.773 40 10 BDCBHM O=C1CCN[C@H](c2c([O-])ccc3ccccc32)N1 ZINC000408736785 384213709 /nfs/dbraw/zinc/21/37/09/384213709.db2.gz HZJYAAPOIGJAPV-AWEZNQCLSA-N -1 3 242.278 1.654 40 10 BDCBHM CN(C)c1ccc([C@@H](N)C(=O)[O-])c2ccccc21 ZINC000199810171 388655012 /nfs/dbraw/zinc/65/50/12/388655012.db2.gz PHIRTLFFAOTGKX-CYBMUJFWSA-N -1 3 244.294 1.990 40 10 BDCBHM COC(=O)c1[n-]nc(C)c1N=NN(C)C ZINC000018087682 342931475 /nfs/dbraw/zinc/93/14/75/342931475.db2.gz XJMYIVKYJZOXSO-VAWYXSNFSA-N -1 3 211.225 1.065 40 10 BDCBHM COC(=O)c1n[n-]c(C)c1N=NN(C)C ZINC000018087682 342931477 /nfs/dbraw/zinc/93/14/77/342931477.db2.gz XJMYIVKYJZOXSO-VAWYXSNFSA-N -1 3 211.225 1.065 40 10 BDCBHM Cc1n[n-]c(C(=O)OC(C)C)c1N=NN(C)C ZINC000104119184 384803231 /nfs/dbraw/zinc/80/32/31/384803231.db2.gz IAWKFPLTLIRJLZ-YPKPFQOOSA-N -1 3 239.279 1.844 40 10 BDCBHM Cc1[n-]nc(C(=O)OC(C)C)c1N=NN(C)C ZINC000104119184 384803236 /nfs/dbraw/zinc/80/32/36/384803236.db2.gz IAWKFPLTLIRJLZ-YPKPFQOOSA-N -1 3 239.279 1.844 40 10 BDCBHM CC[C@H](C)NCC(=O)c1ccc([O-])c(O)c1 ZINC000078914438 171340088 /nfs/dbraw/zinc/34/00/88/171340088.db2.gz YQKWKIDGEIMBEB-QMMMGPOBSA-N -1 3 223.272 1.669 40 10 BDCBHM O=c1[nH]c2c(s1)[C@@H](c1ccccc1[O-])NN2 ZINC000005584237 342766687 /nfs/dbraw/zinc/76/66/87/342766687.db2.gz FLCBABJHCZJJCI-HTQZYQBOSA-N -1 3 235.268 1.175 40 10 BDCBHM COc1ccc([C@@H](NN)c2ccccc2)c([O-])c1 ZINC000019265990 384401036 /nfs/dbraw/zinc/40/10/36/384401036.db2.gz XWPOWZLKAWFKAX-AWEZNQCLSA-N -1 3 244.294 1.954 40 10 BDCBHM [N-]=[N+]=NC1=C([O-])c2sc(N)nc2CC1 ZINC000097978436 256662499 /nfs/dbraw/zinc/66/24/99/256662499.db2.gz OKNGPTXAMUUJRZ-GSVOUGTGSA-N -1 3 209.234 1.533 40 10 BDCBHM O=C([O-])c1ccc([O-])c(C[NH+]2CCCC2)c1 ZINC000096530260 385285025 /nfs/dbraw/zinc/28/50/25/385285025.db2.gz STBALJRTAKYQTJ-UHFFFAOYSA-N -1 3 221.256 1.686 40 10 BDCBHM NNCc1cc(Br)ccc1[O-] ZINC000083251919 527268782 /nfs/dbraw/zinc/26/87/82/527268782.db2.gz GBJODDSRAXUIKG-UHFFFAOYSA-N -1 3 217.066 1.118 40 10 BDCBHM [O-]c1ccccc1CNCc1ccn(CCF)n1 ZINC000256051561 183303449 /nfs/dbraw/zinc/30/34/49/183303449.db2.gz JQDFYZFMVOOYJT-UHFFFAOYSA-N -1 3 249.289 1.848 40 10 BDCBHM Nc1nnc(-c2ccc([O-])c(O)c2)s1 ZINC000045805259 384408440 /nfs/dbraw/zinc/40/84/40/384408440.db2.gz YLRSEAOZQCCMNH-UHFFFAOYSA-N -1 3 209.230 1.199 40 10 BDCBHM O=C1c2cnccc2C(=O)c2c(O)ccc([O-])c21 ZINC000001565890 388829133 /nfs/dbraw/zinc/82/91/33/388829133.db2.gz FQKWIZGNBZNVIS-UHFFFAOYSA-N -1 3 241.202 1.268 40 10 BDCBHM O=C1c2ccncc2C(=O)c2c(O)ccc([O-])c21 ZINC000001565890 388829138 /nfs/dbraw/zinc/82/91/38/388829138.db2.gz FQKWIZGNBZNVIS-UHFFFAOYSA-N -1 3 241.202 1.268 40 10 BDCBHM COc1ccc([C@H](NN)c2ccccc2)c([O-])c1 ZINC000019265993 175193286 /nfs/dbraw/zinc/19/32/86/175193286.db2.gz XWPOWZLKAWFKAX-CQSZACIVSA-N -1 3 244.294 1.954 40 10 BDCBHM O=C([O-])[C@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000038539478 348711919 /nfs/dbraw/zinc/71/19/19/348711919.db2.gz VKVUEAGKYJPBOW-NSHDSACASA-N -1 3 235.283 1.689 40 10 BDCBHM O=C([O-])[C@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000038539478 348711922 /nfs/dbraw/zinc/71/19/22/348711922.db2.gz VKVUEAGKYJPBOW-NSHDSACASA-N -1 3 235.283 1.689 40 10 BDCBHM O=c1[nH]c2c(s1)[C@H](c1ccccc1[O-])NN2 ZINC000005584265 342766781 /nfs/dbraw/zinc/76/67/81/342766781.db2.gz FLCBABJHCZJJCI-JGVFFNPUSA-N -1 3 235.268 1.175 40 10 BDCBHM Cc1cc(=O)[n-]c(Cc2ccc(N)cc2)n1 ZINC000225008215 386163281 /nfs/dbraw/zinc/16/32/81/386163281.db2.gz ZPBSGZZWTVSGNI-UHFFFAOYSA-N -1 3 215.256 1.251 40 10 BDCBHM CCn1ccc(CNCc2ccc(O)cc2[O-])n1 ZINC000020352564 172201689 /nfs/dbraw/zinc/20/16/89/172201689.db2.gz XRQMQVLRYRIAME-UHFFFAOYSA-N -1 3 247.298 1.604 40 10 BDCBHM C[C@@H](NN)c1cc(Br)ccc1[O-] ZINC000199537526 525569082 /nfs/dbraw/zinc/56/90/82/525569082.db2.gz AVTXPYIZPHFTBN-RXMQYKEDSA-N -1 3 231.093 1.679 40 10 BDCBHM O=C([O-])c1scc(Br)c1O ZINC000084227793 359808239 /nfs/dbraw/zinc/80/82/39/359808239.db2.gz YMLAKKSHBUZQFA-UHFFFAOYSA-N -1 3 223.047 1.914 40 10 BDCBHM [O-]c1c(O)cc(CO)cc1Br ZINC000002573858 183161180 /nfs/dbraw/zinc/16/11/80/183161180.db2.gz VKMNUQABTPJNTP-UHFFFAOYSA-N -1 3 219.034 1.353 40 10 BDCBHM N[C@@H](C(=O)[O-])c1ccc(N2CCCC2)cc1 ZINC000089223442 384469282 /nfs/dbraw/zinc/46/92/82/384469282.db2.gz RTKPXWNGEYBJTF-LLVKDONJSA-N -1 3 220.272 1.371 40 10 BDCBHM CCCCN(C)N=Nc1[n-]ncc1C(=O)OC ZINC000104096330 384800036 /nfs/dbraw/zinc/80/00/36/384800036.db2.gz LNTUQGRLBQKYTA-YPKPFQOOSA-N -1 3 239.279 1.927 40 10 BDCBHM CCCCN(C)N=Nc1n[n-]cc1C(=O)OC ZINC000104096330 384800045 /nfs/dbraw/zinc/80/00/45/384800045.db2.gz LNTUQGRLBQKYTA-YPKPFQOOSA-N -1 3 239.279 1.927 40 10 BDCBHM CCOC(=O)C(=C[O-])NC(=O)c1ccccc1 ZINC000104261376 170180082 /nfs/dbraw/zinc/18/00/82/170180082.db2.gz ORZMQZRBRRYWDI-CSKARUKUSA-N -1 3 235.239 1.379 40 10 BDCBHM Cc1cc([O-])c([C@@H](C)NN)cc1Cl ZINC000199537561 525326098 /nfs/dbraw/zinc/32/60/98/525326098.db2.gz IIHQXZHCGNUICN-ZCFIWIBFSA-N -1 3 200.669 1.878 40 10 BDCBHM Nc1nc(-c2ccc(O)c([O-])c2O)cs1 ZINC000032501312 343236636 /nfs/dbraw/zinc/23/66/36/343236636.db2.gz NMGHLNVCVLGBNC-UHFFFAOYSA-N -1 3 224.241 1.509 40 10 BDCBHM Nc1n[nH]c(N)c1N=Nc1ccc([O-])cc1 ZINC000027647213 181336096 /nfs/dbraw/zinc/33/60/96/181336096.db2.gz VYXYSBWLRUYCPP-XBFWFABISA-N -1 3 218.220 1.354 40 10 in-vitro BDCBHM NC1=NC(=O)C(=Cc2ccccc2[O-])S1 ZINC000005583225 181338140 /nfs/dbraw/zinc/33/81/40/181338140.db2.gz XZFSORSNUODNAM-VMPITWQZSA-N -1 3 220.253 1.321 40 10 BDCBHM CN(C)c1ccc([C@@H](O)[N-]c2ncccn2)cc1 ZINC000005328682 348752455 /nfs/dbraw/zinc/75/24/55/348752455.db2.gz IMGKCHWAEQETQY-GFCCVEGCSA-N -1 3 244.298 1.646 40 10 BDCBHM CCS(=O)(=O)Nc1ccc([O-])c(Cl)c1 ZINC000003074344 371864025 /nfs/dbraw/zinc/86/40/25/371864025.db2.gz HMSLEFGWKOUVEN-UHFFFAOYSA-N -1 3 235.692 1.807 40 10 BDCBHM Nc1nc(N)c(NN=C2C=CC(=O)C=C2)c(=O)[n-]1 ZINC000104261972 384819319 /nfs/dbraw/zinc/81/93/19/384819319.db2.gz SIFYQNPDFARNSH-NXVVXOECSA-N -1 3 246.230 1.468 40 10 BDCBHM COC(=O)c1[n-]nc(C(C)C)c1N=NN(C)C ZINC000104119190 384803594 /nfs/dbraw/zinc/80/35/94/384803594.db2.gz JRZJIRHQQNYGSS-YPKPFQOOSA-N -1 3 239.279 1.880 40 10 BDCBHM COC(=O)c1n[n-]c(C(C)C)c1N=NN(C)C ZINC000104119190 384803603 /nfs/dbraw/zinc/80/36/03/384803603.db2.gz JRZJIRHQQNYGSS-YPKPFQOOSA-N -1 3 239.279 1.880 40 10 BDCBHM C[C@H](NN)c1cc(Br)ccc1[O-] ZINC000199537513 525497498 /nfs/dbraw/zinc/49/74/98/525497498.db2.gz AVTXPYIZPHFTBN-YFKPBYRVSA-N -1 3 231.093 1.679 40 10 BDCBHM Cc1cc(N(C)C)ccc1[C@@H](N)C(=O)[O-] ZINC000199809547 178097206 /nfs/dbraw/zinc/09/72/06/178097206.db2.gz DWWZZVOXIHISMP-SNVBAGLBSA-N -1 3 208.261 1.145 40 10 BDCBHM O=C([O-])C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000004673003 182429279 /nfs/dbraw/zinc/42/92/79/182429279.db2.gz XWYXZFZGKYUWRQ-UHFFFAOYSA-N -1 3 235.283 1.689 40 10 BDCBHM [O-]c1c(O)c(O)ccc1Br ZINC000033861528 183267686 /nfs/dbraw/zinc/26/76/86/183267686.db2.gz TYRFQQZIVRBJAK-UHFFFAOYSA-N -1 3 205.007 1.566 40 10 in-vitro BDCBHM [O-]c1c(O)ccc(Br)c1O ZINC000033861528 183267687 /nfs/dbraw/zinc/26/76/87/183267687.db2.gz TYRFQQZIVRBJAK-UHFFFAOYSA-N -1 3 205.007 1.566 40 10 in-vitro BDCBHM O=C1CCN[C@@H](c2c([O-])ccc3ccccc32)N1 ZINC000408736786 384215094 /nfs/dbraw/zinc/21/50/94/384215094.db2.gz HZJYAAPOIGJAPV-CQSZACIVSA-N -1 3 242.278 1.654 40 10 BDCBHM N[C@H](C(=O)[O-])c1ccc(N2CCCC2)cc1 ZINC000072196284 384454799 /nfs/dbraw/zinc/45/47/99/384454799.db2.gz RTKPXWNGEYBJTF-NSHDSACASA-N -1 3 220.272 1.371 40 10 BDCBHM Cc1cc([O-])c([C@H](C)NN)cc1Cl ZINC000199537578 525324640 /nfs/dbraw/zinc/32/46/40/525324640.db2.gz IIHQXZHCGNUICN-LURJTMIESA-N -1 3 200.669 1.878 40 10 BDCBHM Nc1nc(N)c(NN=C2C=CC(=O)C=C2)c(=O)[n-]1 ZINC000016051240 342905176 /nfs/dbraw/zinc/90/51/76/342905176.db2.gz SIFYQNPDFARNSH-FOCLMDBBSA-N -1 3 246.230 1.468 40 10 BDCBHM Cc1n[n-]c(C(=O)OC(C)C)c1N=NN(C)C ZINC000018030712 342930526 /nfs/dbraw/zinc/93/05/26/342930526.db2.gz IAWKFPLTLIRJLZ-BUHFOSPRSA-N -1 3 239.279 1.844 40 10 BDCBHM Cc1[n-]nc(C(=O)OC(C)C)c1N=NN(C)C ZINC000018030712 342930528 /nfs/dbraw/zinc/93/05/28/342930528.db2.gz IAWKFPLTLIRJLZ-BUHFOSPRSA-N -1 3 239.279 1.844 40 10 BDCBHM Cc1ccc(CN2CCOCC2)c([O-])c1 ZINC000031647991 343221994 /nfs/dbraw/zinc/22/19/94/343221994.db2.gz NQDVYJAUXHJMKM-UHFFFAOYSA-N -1 3 207.273 1.533 40 10 BDCBHM O=C1c2cccnc2C(=O)c2c([O-])ccc(O)c21 ZINC000001667973 388586988 /nfs/dbraw/zinc/58/69/88/388586988.db2.gz AFDMGIUNNDWCBX-UHFFFAOYSA-N -1 3 241.202 1.268 40 10 BDCBHM O=C1c2cccnc2C(=O)c2c(O)ccc([O-])c21 ZINC000001667973 388586990 /nfs/dbraw/zinc/58/69/90/388586990.db2.gz AFDMGIUNNDWCBX-UHFFFAOYSA-N -1 3 241.202 1.268 40 10 BDCBHM O=C1C=CC(=NNc2cc(=O)[n-]c(=O)[nH]2)C=C1 ZINC000018156558 342932686 /nfs/dbraw/zinc/93/26/86/342932686.db2.gz WFCXSZSLXQJFDD-YPKPFQOOSA-N -1 3 232.199 1.597 40 10 in-vitro BDCBHM C[C@H](NN)c1ccc(Br)cc1[O-] ZINC000199794645 384552264 /nfs/dbraw/zinc/55/22/64/384552264.db2.gz MDFFJOQOZDFWGW-YFKPBYRVSA-N -1 3 231.093 1.679 40 10 BDCBHM Cc1cc(N(C)C)ccc1[C@H](N)C(=O)[O-] ZINC000199809522 178097199 /nfs/dbraw/zinc/09/71/99/178097199.db2.gz DWWZZVOXIHISMP-JTQLQIEISA-N -1 3 208.261 1.145 40 10 BDCBHM CCCCN(C)N=Nc1[n-]ncc1C(=O)OC ZINC000018252471 342935792 /nfs/dbraw/zinc/93/57/92/342935792.db2.gz LNTUQGRLBQKYTA-BUHFOSPRSA-N -1 3 239.279 1.927 40 10 BDCBHM CCCCN(C)N=Nc1n[n-]cc1C(=O)OC ZINC000018252471 342935793 /nfs/dbraw/zinc/93/57/93/342935793.db2.gz LNTUQGRLBQKYTA-BUHFOSPRSA-N -1 3 239.279 1.927 40 10 BDCBHM CCN(CC)c1ccc([C@H](N)C(=O)[O-])cc1 ZINC000072196308 169804640 /nfs/dbraw/zinc/80/46/40/169804640.db2.gz WXAIDIKAYUEWKN-NSHDSACASA-N -1 3 222.288 1.617 40 10 BDCBHM CCOC(=O)C(=C[O-])NC(=O)c1ccccc1 ZINC000104261380 170179916 /nfs/dbraw/zinc/17/99/16/170179916.db2.gz ORZMQZRBRRYWDI-NTMALXAHSA-N -1 3 235.239 1.379 40 10 BDCBHM O=C([O-])[C@@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000038539474 348711975 /nfs/dbraw/zinc/71/19/75/348711975.db2.gz VKVUEAGKYJPBOW-LLVKDONJSA-N -1 3 235.283 1.689 40 10 BDCBHM O=C([O-])[C@@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000038539474 348711977 /nfs/dbraw/zinc/71/19/77/348711977.db2.gz VKVUEAGKYJPBOW-LLVKDONJSA-N -1 3 235.283 1.689 40 10 BDCBHM Nc1nc(NN=C2C=CC(=O)C=C2)cc(=O)[n-]1 ZINC000102854165 384733290 /nfs/dbraw/zinc/73/32/90/384733290.db2.gz REZVRJZHTFIXDK-CCEZHUSRSA-N -1 3 231.215 1.885 40 10 BDCBHM O=Cc1ccc(Br)c(O)c1[O-] ZINC000258473998 385776100 /nfs/dbraw/zinc/77/61/00/385776100.db2.gz MXCUKGXCILNDRA-UHFFFAOYSA-N -1 3 217.018 1.673 40 10 BDCBHM Cn1ccc(CNCc2ccccc2[O-])n1 ZINC000020352488 357339732 /nfs/dbraw/zinc/33/97/32/357339732.db2.gz FOEVQBRJXIUEOG-UHFFFAOYSA-N -1 3 217.272 1.416 40 10 BDCBHM Nc1n[nH]c(N)c1N=Nc1ccc([O-])cc1 ZINC000027647207 181337079 /nfs/dbraw/zinc/33/70/79/181337079.db2.gz VYXYSBWLRUYCPP-HFNCJKPHSA-N -1 3 218.220 1.354 40 10 in-vitro BDCBHM Nc1ccc(-n2ccc([O-])cc2=O)cc1 ZINC000685936137 538757776 /nfs/dbraw/zinc/75/77/76/538757776.db2.gz GSUFLZPBVFJISH-UHFFFAOYSA-N -1 3 202.213 1.125 40 10 BDCBHM CN(C)c1ccc([C@H](N)C(=O)[O-])c2ccccc21 ZINC000072196600 384453257 /nfs/dbraw/zinc/45/32/57/384453257.db2.gz PHIRTLFFAOTGKX-ZDUSSCGKSA-N -1 3 244.294 1.990 40 10 BDCBHM