smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])C(C)(C)S2)o1 ZINC000074938374 398210780 /nfs/dbraw/zinc/21/07/80/398210780.db2.gz DUQOVLSZOJPRQR-BDAKNGLRSA-N 0 2 241.312 2.155 50 0 BEAALN O=C([O-])[C@@H]1CS[C@H](c2ccc(Cl)cc2)[NH2+]1 ZINC000000114177 342675041 /nfs/dbraw/zinc/67/50/41/342675041.db2.gz LESQASCTNMKKPZ-DTWKUNHWSA-N 0 2 243.715 2.128 50 0 BEAALN O=C([O-])c1ccc[nH+]c1NCc1ccccc1 ZINC000005773679 342769802 /nfs/dbraw/zinc/76/98/02/342769802.db2.gz AHAACQWBYCPTNV-UHFFFAOYSA-N 0 2 228.251 2.392 50 0 BEAALN Cc1ccc(CC2N=NC(=S)O2)cc1 ZINC000008732346 342803723 /nfs/dbraw/zinc/80/37/23/342803723.db2.gz IZAWZHBNSTVPQF-UHFFFAOYSA-N 0 2 206.270 2.258 50 0 BEAALN Cc1ccc(Cc2n[nH]c(=S)o2)cc1 ZINC000008732346 342803724 /nfs/dbraw/zinc/80/37/24/342803724.db2.gz IZAWZHBNSTVPQF-UHFFFAOYSA-N 0 2 206.270 2.258 50 0 BEAALN CC(=O)c1cc(Br)c(O)cc1O ZINC000009028482 342807273 /nfs/dbraw/zinc/80/72/73/342807273.db2.gz DUKKNGGJJTYXEN-UHFFFAOYSA-N 0 2 231.045 2.063 50 0 BEAALN Nc1c(C(=O)[O-])c[nH+]c2c(Cl)cccc12 ZINC000014988287 342890464 /nfs/dbraw/zinc/89/04/64/342890464.db2.gz DMQKTDVVSMSBCL-UHFFFAOYSA-N 0 2 222.631 2.169 50 0 BEAALN Cc1ccc2[nH]c(CCC(=O)[O-])[nH+]c2c1C ZINC000019088430 342941337 /nfs/dbraw/zinc/94/13/37/342941337.db2.gz OIBSOTVYJCHRGX-UHFFFAOYSA-N 0 2 218.256 2.197 50 0 BEAALN Cc1cccc(OCc2n[nH]c(=S)o2)c1 ZINC000004950063 179172758 /nfs/dbraw/zinc/17/27/58/179172758.db2.gz BKXGWMZQIKEMTN-UHFFFAOYSA-N 0 2 222.269 2.246 50 0 BEAALN Cc1nc(NCc2cccc(C(=O)[O-])c2)cc[nH+]1 ZINC000054935236 180201818 /nfs/dbraw/zinc/20/18/18/180201818.db2.gz NYAQFIGQNILXKP-UHFFFAOYSA-N 0 2 243.266 2.095 50 0 BEAALN Cc1nnc(-c2ccc(Cl)cc2)[nH]c1=O ZINC000015986898 180395067 /nfs/dbraw/zinc/39/50/67/180395067.db2.gz BHFWVAOPSUWYHS-UHFFFAOYSA-N 0 2 221.647 2.206 50 0 BEAALN O=C1CC(=O)c2sc3ccccc3c2N1 ZINC000043191105 188325135 /nfs/dbraw/zinc/32/51/35/188325135.db2.gz LKZZYKSQYDWOPN-UHFFFAOYSA-N 0 2 217.249 2.426 50 0 BEAALN Cn1c(=[NH2+])[n-]nc1S[C@@H]1C=CCCCCC1 ZINC000380850664 359726699 /nfs/dbraw/zinc/72/66/99/359726699.db2.gz ZXKHLSDDXJCHJI-SECBINFHSA-N 0 2 238.360 2.209 50 0 BEAALN CC(=O)Nc1ccc(-c2ccc(S)cc2)nn1 ZINC000061966094 385009136 /nfs/dbraw/zinc/00/91/36/385009136.db2.gz JQCLNQNTWNTXNS-UHFFFAOYSA-N 0 2 245.307 2.391 50 0 BEAALN CCONC(=O)[C@@H](C)Sc1ccccc1 ZINC000036392127 387784457 /nfs/dbraw/zinc/78/44/57/387784457.db2.gz PQYIUCWRTVPXTD-SECBINFHSA-N 0 2 225.313 2.235 50 0 BEAALN CC1=NNC(=O)[C@H]1Cc1ccc(Cl)cc1 ZINC000100028515 168136603 /nfs/dbraw/zinc/13/66/03/168136603.db2.gz QMPVZTYWNUFOKQ-JTQLQIEISA-N 0 2 222.675 2.004 50 0 BEAALN CCc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1 ZINC000000138426 171836914 /nfs/dbraw/zinc/83/69/14/171836914.db2.gz OTYQAMRZSHKIGF-WDEREUQCSA-N 0 2 237.324 2.037 50 0 BEAALN COc1cccc(Cc2n[nH]c(=S)o2)c1 ZINC000020584081 175272853 /nfs/dbraw/zinc/27/28/53/175272853.db2.gz SIFMIXUMYIIXFG-UHFFFAOYSA-N 0 2 222.269 2.332 50 0 BEAALN Cc1cc(NCc2ccc(C(=O)[O-])cc2)nc[nH+]1 ZINC000011903101 178171427 /nfs/dbraw/zinc/17/14/27/178171427.db2.gz GLUDOAHCATVOGY-UHFFFAOYSA-N 0 2 243.266 2.095 50 0 BEAALN CCOc1cc(C=O)cc(Br)c1O ZINC000000078254 342673097 /nfs/dbraw/zinc/67/30/97/342673097.db2.gz GWEFTCNMUHHQLP-UHFFFAOYSA-N 0 2 245.072 2.366 50 0 BEAALN Cc1cc(C)nc(N2N=C(C(C)(C)C)CC2=O)n1 ZINC000004487607 342748271 /nfs/dbraw/zinc/74/82/71/342748271.db2.gz JBZKCAYYLBCCCC-UHFFFAOYSA-N 0 2 246.314 2.232 50 0 BEAALN O=C([O-])c1ccc2c(c1)[nH+]c1n2CCCC1 ZINC000004973434 342755290 /nfs/dbraw/zinc/75/52/90/342755290.db2.gz MIKTXSBXZZWMOD-UHFFFAOYSA-N 0 2 216.240 2.071 50 0 BEAALN O=C([O-])[C@H]1CS[C@H](c2cccc(Cl)c2)[NH2+]1 ZINC000006863035 342785081 /nfs/dbraw/zinc/78/50/81/342785081.db2.gz ZIAXCRNTOFXJPM-RKDXNWHRSA-N 0 2 243.715 2.128 50 0 BEAALN O=C([O-])[C@H]1CS[C@@H](c2cccc(Cl)c2)[NH2+]1 ZINC000006863037 342785256 /nfs/dbraw/zinc/78/52/56/342785256.db2.gz ZIAXCRNTOFXJPM-BDAKNGLRSA-N 0 2 243.715 2.128 50 0 BEAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C ZINC000017045383 342919710 /nfs/dbraw/zinc/91/97/10/342919710.db2.gz ICRINYJHBYGDKB-UHFFFAOYSA-N 0 2 245.307 2.392 50 0 BEAALN [NH3+][C@@H]1c2ccccc2CC[C@H]1n1cc[nH+]c1 ZINC000020261204 342978998 /nfs/dbraw/zinc/97/89/98/342978998.db2.gz XURCCJOGZFFRKU-CHWSQXEVSA-N 0 2 213.284 2.070 50 0 BEAALN C[C@H](C(=O)[O-])n1cc[nH+]c1-c1ccccc1 ZINC000044353374 343498793 /nfs/dbraw/zinc/49/87/93/343498793.db2.gz JQCIZZBJPBAXOQ-SECBINFHSA-N 0 2 216.240 2.196 50 0 BEAALN Cc1[nH]cc(-c2cccc(C(=O)[O-])c2)[nH+]1 ZINC000067742678 180121606 /nfs/dbraw/zinc/12/16/06/180121606.db2.gz FSVHZBMGEDCNEA-UHFFFAOYSA-N 0 2 202.213 2.083 50 0 BEAALN Cc1nnc(NC(=O)/C=C/c2ccco2)s1 ZINC000000474375 180429151 /nfs/dbraw/zinc/42/91/51/180429151.db2.gz YQIVJJIGTNJLTB-SNAWJCMRSA-N 0 2 235.268 2.091 50 0 BEAALN CC(C)(C)c1cn2cc(C(=O)[O-])ccc2[nH+]1 ZINC000049646734 188298956 /nfs/dbraw/zinc/29/89/56/188298956.db2.gz HCQNLKXWRDAHMO-UHFFFAOYSA-N 0 2 218.256 2.330 50 0 BEAALN O=c1cnnc(Nc2ccc3ccccc3c2)[nH]1 ZINC000011990576 183007934 /nfs/dbraw/zinc/00/79/34/183007934.db2.gz ODVWGXNHKBYQCX-UHFFFAOYSA-N 0 2 238.250 2.062 50 0 BEAALN O=c1cnnc(SCc2cccc(F)c2)[nH]1 ZINC000004248969 183305823 /nfs/dbraw/zinc/30/58/23/183305823.db2.gz FPYUUXFUWNHQON-UHFFFAOYSA-N 0 2 237.259 2.009 50 0 BEAALN O=c1cnnc(SC/C=C/c2ccccc2)[nH]1 ZINC000004248951 183305387 /nfs/dbraw/zinc/30/53/87/183305387.db2.gz ZZCIMHIBANWMKZ-QPJJXVBHSA-N 0 2 245.307 2.383 50 0 BEAALN CC(C)(C)[NH2+]c1cc(C(=O)[O-])c(N)cc1F ZINC000050018441 166638296 /nfs/dbraw/zinc/63/82/96/166638296.db2.gz UMNMXJZHBFJIQF-UHFFFAOYSA-N 0 2 226.251 2.317 50 0 BEAALN O=C(c1c(O)cccc1F)C(F)(F)F ZINC000075926833 384346820 /nfs/dbraw/zinc/34/68/20/384346820.db2.gz KSFNFJLUGOPZQK-UHFFFAOYSA-N 0 2 208.110 2.276 50 0 BEAALN CCN(CC)c1ccc2c(O)cc(=O)oc2c1 ZINC000095867969 384403553 /nfs/dbraw/zinc/40/35/53/384403553.db2.gz XTPBPGPAPLKZGO-UHFFFAOYSA-N 0 2 233.267 2.345 50 0 BEAALN Cc1cccc(CNc2cccc(C(=O)[O-])[nH+]2)n1 ZINC000051577173 385849796 /nfs/dbraw/zinc/84/97/96/385849796.db2.gz BIEAMGZKHNUIKR-UHFFFAOYSA-N 0 2 243.266 2.095 50 0 BEAALN CCONC(=O)CSCc1cccs1 ZINC000040476688 388417482 /nfs/dbraw/zinc/41/74/82/388417482.db2.gz UZNATWHQMXCZCT-UHFFFAOYSA-N 0 2 231.342 2.049 50 0 BEAALN C[C@@H]1CCCN(c2[nH+]cccc2C(=O)[O-])C1 ZINC000005720808 132318146 /nfs/dbraw/zinc/31/81/46/132318146.db2.gz NUYISFMPEWGRBC-SECBINFHSA-N 0 2 220.272 2.016 50 0 BEAALN CCOC(=O)C=C(O)c1ccccc1OCC ZINC000020475425 170197006 /nfs/dbraw/zinc/19/70/06/170197006.db2.gz QVZNRSWQQXYTTP-UHFFFAOYSA-N 0 2 236.267 2.221 50 0 BEAALN CCOC(=O)C=C(O)c1ccc(C)c(C)c1 ZINC000020475433 170197678 /nfs/dbraw/zinc/19/76/78/170197678.db2.gz OWPLYYUFSYEWBK-UHFFFAOYSA-N 0 2 220.268 2.439 50 0 BEAALN CCc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)s1 ZINC000000205123 171845657 /nfs/dbraw/zinc/84/56/57/171845657.db2.gz BFIUXTYFWMAWJJ-CBAPKCEASA-N 0 2 243.353 2.099 50 0 BEAALN CCc1[nH+]c2ccccc2n1CCC(=O)[O-] ZINC000169313764 172014426 /nfs/dbraw/zinc/01/44/26/172014426.db2.gz UJFYGDSZLPZQCJ-UHFFFAOYSA-N 0 2 218.256 2.073 50 0 BEAALN COc1ccc2c(c1)CCC(C(C)=O)=C2O ZINC000020413547 175209812 /nfs/dbraw/zinc/20/98/12/175209812.db2.gz OMYIBACGBPVSCE-LLVKDONJSA-N 0 2 218.252 2.029 50 0 BEAALN COc1cccc(-c2[nH]c(C)c(C(=O)[O-])[nH+]2)c1 ZINC000038078069 175235817 /nfs/dbraw/zinc/23/58/17/175235817.db2.gz AUDLYIASJFZXMS-UHFFFAOYSA-N 0 2 232.239 2.092 50 0 BEAALN C[C@H](c1ccccn1)[N@H+](C)CCCn1cc[nH+]c1 ZINC000096490573 177042990 /nfs/dbraw/zinc/04/29/90/177042990.db2.gz GYRHFEZQNCLEGH-CYBMUJFWSA-N 0 2 244.342 2.361 50 0 BEAALN CCc1cccc(Cl)c1C[N@H+](C)CC(=O)[O-] ZINC000263437432 535888845 /nfs/dbraw/zinc/88/88/45/535888845.db2.gz VBBRGQDHXLIZCK-UHFFFAOYSA-N 0 2 241.718 2.419 50 0 BEAALN CCc1cccc(Cl)c1C[N@@H+](C)CC(=O)[O-] ZINC000263437432 535888848 /nfs/dbraw/zinc/88/88/48/535888848.db2.gz VBBRGQDHXLIZCK-UHFFFAOYSA-N 0 2 241.718 2.419 50 0 BEAALN Cc1cc(O)cc2occ(-c3ccon3)c(=O)c12 ZINC000006556534 178199370 /nfs/dbraw/zinc/19/93/70/178199370.db2.gz FZVRPKIOJUXTGE-UHFFFAOYSA-N 0 2 243.218 2.462 50 0 BEAALN Cc1cc(=O)n2[nH]cc(-c3ccccc3)c2n1 ZINC000100006610 178201955 /nfs/dbraw/zinc/20/19/55/178201955.db2.gz MWXRUCJYTLLVFT-UHFFFAOYSA-N 0 2 225.251 2.410 50 0 BEAALN COC(=O)c1scc(C)c1NC(=S)OC ZINC000000082715 342673473 /nfs/dbraw/zinc/67/34/73/342673473.db2.gz VLXSYWHIVQOISU-UHFFFAOYSA-N 0 2 245.325 2.186 50 0 BEAALN Cc1cc(=O)oc2cc(O)c(Cl)cc12 ZINC000000057901 342672174 /nfs/dbraw/zinc/67/21/74/342672174.db2.gz JTXAGHXRIBLWES-UHFFFAOYSA-N 0 2 210.616 2.460 50 0 in-vitro BEAALN O=C([O-])c1cc(Br)cc2[nH+]c[nH]c21 ZINC000004203468 342743888 /nfs/dbraw/zinc/74/38/88/342743888.db2.gz UPXJWWRKIMKJCY-UHFFFAOYSA-N 0 2 241.044 2.024 50 0 BEAALN Fc1ccc(OCc2n[nH]c(=S)o2)cc1 ZINC000006052293 342773063 /nfs/dbraw/zinc/77/30/63/342773063.db2.gz OORHMFJXRFYOKV-UHFFFAOYSA-N 0 2 226.232 2.076 50 0 BEAALN CCCC(=O)C1=C(O)c2ccccc2C1 ZINC000109252725 539027954 /nfs/dbraw/zinc/02/79/54/539027954.db2.gz QCJLXVFKADIPAY-LLVKDONJSA-N 0 2 202.253 2.411 50 0 BEAALN O=C([O-])c1ccc(-n2cc[nH+]c2)cc1Cl ZINC000061848413 398344478 /nfs/dbraw/zinc/34/44/78/398344478.db2.gz FBFTXXXJKPKWHV-UHFFFAOYSA-N 0 2 222.631 2.224 50 0 BEAALN Cc1[nH]c(-c2ccc(F)cc2)[nH+]c1C(=O)[O-] ZINC000020417923 342984799 /nfs/dbraw/zinc/98/47/99/342984799.db2.gz AYKZOQRXUFLNNK-UHFFFAOYSA-N 0 2 220.203 2.222 50 0 BEAALN Cc1[nH]c(-c2ccccc2)[nH+]c1C(=O)[O-] ZINC000005116121 187247549 /nfs/dbraw/zinc/24/75/49/187247549.db2.gz NEDPOZZCAYIDNP-UHFFFAOYSA-N 0 2 202.213 2.083 50 0 in-vitro BEAALN CC(C)Oc1ccccc1Nc1nncc(=O)[nH]1 ZINC000008742408 187249641 /nfs/dbraw/zinc/24/96/41/187249641.db2.gz DQDUQBVYIUVFHP-UHFFFAOYSA-N 0 2 246.270 2.108 50 0 BEAALN Nc1[nH+]cc(-c2ccccc2)cc1C(=O)[O-] ZINC000047207263 343559224 /nfs/dbraw/zinc/55/92/24/343559224.db2.gz VYIQVVNTIQFCGW-UHFFFAOYSA-N 0 2 214.224 2.029 50 0 BEAALN CCSc1nnc(Cc2ccccc2)c(=O)[nH]1 ZINC000015922162 344240295 /nfs/dbraw/zinc/24/02/95/344240295.db2.gz VZROKNCJGHKPAH-UHFFFAOYSA-N 0 2 247.323 2.280 50 0 BEAALN S=c1[nH]nc([C@H]2OCCc3ccccc32)o1 ZINC000005731599 349102808 /nfs/dbraw/zinc/10/28/08/349102808.db2.gz ARERWAQLCTWPNK-VIFPVBQESA-N 0 2 234.280 2.020 50 0 BEAALN Fc1ccccc1OCc1n[nH]c(=S)o1 ZINC000006566493 181015149 /nfs/dbraw/zinc/01/51/49/181015149.db2.gz GUBJWMWRDXXNGV-UHFFFAOYSA-N 0 2 226.232 2.076 50 0 BEAALN Cc1ccc(N[C@H]2SC(=O)NC2=O)cc1C ZINC000001317788 363312665 /nfs/dbraw/zinc/31/26/65/363312665.db2.gz SXXDGVNRRNESAY-JTQLQIEISA-N 0 2 236.296 2.024 50 0 BEAALN Cc1ccc(N[C@@H]2SC(=O)NC2=O)c(C)c1 ZINC000001191656 356020176 /nfs/dbraw/zinc/02/01/76/356020176.db2.gz LQZFABJMPRNPCJ-SNVBAGLBSA-N 0 2 236.296 2.024 50 0 BEAALN Nc1[nH+]cc(C(=O)[O-])cc1-c1ccccc1 ZINC000047207261 358585292 /nfs/dbraw/zinc/58/52/92/358585292.db2.gz DPGNSCQEQVBQOA-UHFFFAOYSA-N 0 2 214.224 2.029 50 0 BEAALN Nc1ccc(-c2ccc(F)cc2)c(C(=O)[O-])[nH+]1 ZINC000047206525 181693447 /nfs/dbraw/zinc/69/34/47/181693447.db2.gz BCVPMQIIZIZSRG-UHFFFAOYSA-N 0 2 232.214 2.168 50 0 BEAALN CCCN(CC1CC1)c1cccc(C(=O)[O-])[nH+]1 ZINC000003299690 169138747 /nfs/dbraw/zinc/13/87/47/169138747.db2.gz DYBIFLHLDWENLS-UHFFFAOYSA-N 0 2 234.299 2.406 50 0 BEAALN O=C([O-])c1cn2c(cccc2C(F)(F)F)[nH+]1 ZINC000091297596 384115314 /nfs/dbraw/zinc/11/53/14/384115314.db2.gz CXMISGPOTMRORO-UHFFFAOYSA-N 0 2 230.145 2.051 50 0 BEAALN O=C([O-])CCSCc1cn2ccccc2[nH+]1 ZINC000008754322 384213568 /nfs/dbraw/zinc/21/35/68/384213568.db2.gz QNLRSUZEBNCAPM-UHFFFAOYSA-N 0 2 236.296 2.042 50 0 BEAALN CC1(C)CC(=O)C(=C(O)c2ccccc2)C(=O)C1 ZINC000100096614 384617244 /nfs/dbraw/zinc/61/72/44/384617244.db2.gz AHLHHZCMZTZXII-UHFFFAOYSA-N 0 2 244.290 2.444 50 0 BEAALN O=C(c1ccco1)C1C(=O)Nc2ccccc21 ZINC000101172951 384666809 /nfs/dbraw/zinc/66/68/09/384666809.db2.gz MVZPGVKQORMMNZ-NSHDSACASA-N 0 2 227.219 2.198 50 0 BEAALN O=C(c1ccco1)[C@H]1C(=O)Nc2ccccc21 ZINC000101172951 384666813 /nfs/dbraw/zinc/66/68/13/384666813.db2.gz MVZPGVKQORMMNZ-NSHDSACASA-N 0 2 227.219 2.198 50 0 BEAALN Cc1nc(-c2ccc(Cl)cc2)cn(O)c1=O ZINC000001400345 386223857 /nfs/dbraw/zinc/22/38/57/386223857.db2.gz CPTBTZRYUQXQKL-UHFFFAOYSA-N 0 2 236.658 2.109 50 0 BEAALN CCONC(=O)CSCc1cccc(C)c1 ZINC000040489436 387785426 /nfs/dbraw/zinc/78/54/26/387785426.db2.gz MKVQTERBZSMYTH-UHFFFAOYSA-N 0 2 239.340 2.296 50 0 BEAALN CCOC(=O)C=C(O)c1cccc(C)c1 ZINC000002575914 170197312 /nfs/dbraw/zinc/19/73/12/170197312.db2.gz LLFKVNDSLHMEQC-UHFFFAOYSA-N 0 2 206.241 2.131 50 0 BEAALN CCOC(=O)C=C(O)c1c[nH]c2ccccc21 ZINC000000192306 170197449 /nfs/dbraw/zinc/19/74/49/170197449.db2.gz OWQVISRKOOQTHQ-UHFFFAOYSA-N 0 2 231.251 2.304 50 0 biogenic BEAALN CCOC(=O)c1cc(=O)c2ccc(F)cc2[nH]1 ZINC000071405472 170292819 /nfs/dbraw/zinc/29/28/19/170292819.db2.gz WVWQRDIDITZSKK-UHFFFAOYSA-N 0 2 235.214 2.256 50 0 BEAALN CCc1[nH+]c2ccccc2n1C[C@H](C)C(=O)[O-] ZINC000000316315 172013301 /nfs/dbraw/zinc/01/33/01/172013301.db2.gz CVVGRNCBKTYVCX-VIFPVBQESA-N 0 2 232.283 2.319 50 0 BEAALN CCn1c(=O)c2sccc2[nH]c1=S ZINC000004091683 172133195 /nfs/dbraw/zinc/13/31/95/172133195.db2.gz QQPGLIIOMJKXPS-UHFFFAOYSA-N 0 2 212.299 2.140 50 0 BEAALN COc1ccc2c(c1)CCC(C(C)=O)=C2O ZINC000000133015 175209993 /nfs/dbraw/zinc/20/99/93/175209993.db2.gz OMYIBACGBPVSCE-NSHDSACASA-N 0 2 218.252 2.029 50 0 BEAALN COc1ccc2c(c1)[C@@]1(C)CCC(=C2O)C1=O ZINC000071775026 175215304 /nfs/dbraw/zinc/21/53/04/175215304.db2.gz XIGDPSJUSUDMTG-IINYFYTJSA-N 0 2 230.263 2.128 50 0 BEAALN O=C([O-])c1cc(-n2cc[nH+]c2)nc2ccccc21 ZINC000037336551 324567371 /nfs/dbraw/zinc/56/73/71/324567371.db2.gz YYICDNRBOMBFMR-UHFFFAOYSA-N 0 2 239.234 2.119 50 0 BEAALN CCOc1ccccc1C(O)=CC(C)=O ZINC000101835738 582458149 /nfs/dbraw/zinc/45/81/49/582458149.db2.gz MCOSNBBXMARGIU-UHFFFAOYSA-N 0 2 206.241 2.247 50 0 BEAALN CCC(=O)C=C(O)c1ccc(OC)cc1 ZINC000020375365 583130396 /nfs/dbraw/zinc/13/03/96/583130396.db2.gz KLVOEDVKCPIDSW-UHFFFAOYSA-N 0 2 206.241 2.247 50 0 BEAALN CC1=NN(Cc2cccc(F)c2)C(C)C1=O ZINC000083893193 1166129403 /nfs/dbraw/zinc/12/94/03/1166129403.db2.gz HGTVZLSDQMBWQF-UHFFFAOYSA-N 0 2 220.247 2.393 50 0 BEAALN Cc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])C(C)(C)S2)o1 ZINC000074938372 398210590 /nfs/dbraw/zinc/21/05/90/398210590.db2.gz DUQOVLSZOJPRQR-RKDXNWHRSA-N 0 2 241.312 2.155 50 0 BEAALN CC(C)c1[nH+]c2ccccc2n1CC(=O)[O-] ZINC000000781082 342692629 /nfs/dbraw/zinc/69/26/29/342692629.db2.gz VROCWDFNBDMZGW-UHFFFAOYSA-N 0 2 218.256 2.244 50 0 BEAALN O=C([O-])[C@@H]1CS[C@@H](c2cccc(Cl)c2)[NH2+]1 ZINC000004294478 342746219 /nfs/dbraw/zinc/74/62/19/342746219.db2.gz ZIAXCRNTOFXJPM-IUCAKERBSA-N 0 2 243.715 2.128 50 0 BEAALN O=C([O-])c1cn2cc(Cl)cc(Cl)c2[nH+]1 ZINC000003742145 342737448 /nfs/dbraw/zinc/73/74/48/342737448.db2.gz OKRIIMVNXKTCPK-UHFFFAOYSA-N 0 2 231.038 2.339 50 0 BEAALN CCCn1c[nH+]c2cc(C(=O)[O-])ccc21 ZINC000009280123 342811859 /nfs/dbraw/zinc/81/18/59/342811859.db2.gz CXCPALYFUUONGJ-UHFFFAOYSA-N 0 2 204.229 2.145 50 0 BEAALN O=C([O-])c1cn2cc(C(F)(F)F)ccc2[nH+]1 ZINC000016698756 342914373 /nfs/dbraw/zinc/91/43/73/342914373.db2.gz KASXDWUVBQTSFN-UHFFFAOYSA-N 0 2 230.145 2.051 50 0 BEAALN Nc1ccc(-c2cccc(C(=O)[O-])c2)c[nH+]1 ZINC000016948007 342917885 /nfs/dbraw/zinc/91/78/85/342917885.db2.gz RWSYZOSQBJSZNW-UHFFFAOYSA-N 0 2 214.224 2.029 50 0 BEAALN [NH3+][C@@H]1c2ccccc2CC[C@@H]1n1cc[nH+]c1 ZINC000020261198 342978877 /nfs/dbraw/zinc/97/88/77/342978877.db2.gz XURCCJOGZFFRKU-QWHCGFSZSA-N 0 2 213.284 2.070 50 0 BEAALN [NH3+][C@H]1c2ccccc2CC[C@H]1n1cc[nH+]c1 ZINC000020261201 342979135 /nfs/dbraw/zinc/97/91/35/342979135.db2.gz XURCCJOGZFFRKU-OLZOCXBDSA-N 0 2 213.284 2.070 50 0 BEAALN CCCc1[nH+]c2ccccc2n1CCC(=O)[O-] ZINC000028188408 343127702 /nfs/dbraw/zinc/12/77/02/343127702.db2.gz YQIURBKXDWBCCH-UHFFFAOYSA-N 0 2 232.283 2.464 50 0 BEAALN O=C(O)c1cn(C2CC2)c2cc(F)ccc2c1=O ZINC000033994698 343263767 /nfs/dbraw/zinc/26/37/67/343263767.db2.gz SZESLTPCOVTJOL-UHFFFAOYSA-N 0 2 247.225 2.174 50 0 BEAALN CCOC(=O)C1=C(O)c2cc(OC)ccc2CC1 ZINC000034522701 343274337 /nfs/dbraw/zinc/27/43/37/343274337.db2.gz UQLYGZXJQPCYHT-LLVKDONJSA-N 0 2 248.278 2.003 50 0 BEAALN O=C([O-])c1cc(OCc2ccccc2)cc[nH+]1 ZINC000036896260 343326701 /nfs/dbraw/zinc/32/67/01/343326701.db2.gz MKVBGJYWNVWGHX-UHFFFAOYSA-N 0 2 229.235 2.359 50 0 BEAALN CCN(c1ccc(C(=O)[O-])c[nH+]1)C(C)C ZINC000037082619 343333153 /nfs/dbraw/zinc/33/31/53/343333153.db2.gz MBEFNPJYEQETAP-UHFFFAOYSA-N 0 2 208.261 2.015 50 0 BEAALN C[C@H](c1ccccc1)n1c[nH+]c(C(=O)[O-])c1 ZINC000082535206 187266599 /nfs/dbraw/zinc/26/65/99/187266599.db2.gz IYDKQZOOBBIDAS-SECBINFHSA-N 0 2 216.240 2.191 50 0 BEAALN Fc1ccc(CC2N=NC(=S)O2)cc1 ZINC000026513878 357164891 /nfs/dbraw/zinc/16/48/91/357164891.db2.gz AVZZKDZHJRRXAD-UHFFFAOYSA-N 0 2 210.233 2.088 50 0 BEAALN Fc1ccc(Cc2n[nH]c(=S)o2)cc1 ZINC000026513878 357164892 /nfs/dbraw/zinc/16/48/92/357164892.db2.gz AVZZKDZHJRRXAD-UHFFFAOYSA-N 0 2 210.233 2.088 50 0 BEAALN O=c1ccc2c(O)c3ccoc3cc2o1 ZINC000005842977 183000690 /nfs/dbraw/zinc/00/06/90/183000690.db2.gz GIJHDGJRTUSBJR-UHFFFAOYSA-N 0 2 202.165 2.245 50 0 endogenous,in-man BEAALN CCCCc1[nH+]c2ccccc2n1CC(=O)[O-] ZINC000003886755 169027575 /nfs/dbraw/zinc/02/75/75/169027575.db2.gz KTWJTCCDVNQGKN-UHFFFAOYSA-N 0 2 232.283 2.464 50 0 BEAALN O=c1nc(-c2cccc(Br)c2)[nH]o1 ZINC000037926754 183306293 /nfs/dbraw/zinc/30/62/93/183306293.db2.gz WUSUENNDIGIWCF-UHFFFAOYSA-N 0 2 241.044 2.205 50 0 BEAALN O=c1nc[nH]c2c(-c3ccccc3)nsc21 ZINC000032951462 183309554 /nfs/dbraw/zinc/30/95/54/183309554.db2.gz PYERYCKBJGGKEV-UHFFFAOYSA-N 0 2 229.264 2.459 50 0 BEAALN CCCOc1ccccc1Nc1nncc(=O)[nH]1 ZINC000007995028 169327438 /nfs/dbraw/zinc/32/74/38/169327438.db2.gz SZYDXLONZZKEIB-UHFFFAOYSA-N 0 2 246.270 2.110 50 0 BEAALN O=C([O-])/C=C/c1ccc(Cn2cc[nH+]c2)cc1 ZINC000000005389 383818005 /nfs/dbraw/zinc/81/80/05/383818005.db2.gz SHZKQBHERIJWAO-AATRIKPKSA-N 0 2 228.251 2.029 50 0 investigational BEAALN CCc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)s1 ZINC000000205124 383843109 /nfs/dbraw/zinc/84/31/09/383843109.db2.gz BFIUXTYFWMAWJJ-IONNQARKSA-N 0 2 243.353 2.099 50 0 BEAALN O=Cc1c(O)c(Cl)cc(Cl)c1O ZINC000044832033 384361615 /nfs/dbraw/zinc/36/16/15/384361615.db2.gz XKXCIGBSRUOFGR-UHFFFAOYSA-N 0 2 207.012 2.217 50 0 BEAALN Nc1ccc(-c2ccc(C(=O)[O-])c(F)c2)c[nH+]1 ZINC000095495496 384377904 /nfs/dbraw/zinc/37/79/04/384377904.db2.gz WNRBJGHVSBEMQR-UHFFFAOYSA-N 0 2 232.214 2.168 50 0 BEAALN CCSc1nc(=O)cc(O)n1-c1ccccc1 ZINC000059095868 385040596 /nfs/dbraw/zinc/04/05/96/385040596.db2.gz MLYNOSGTCYXWHB-UHFFFAOYSA-N 0 2 248.307 2.050 50 0 BEAALN CC1CCN(c2[nH+]cccc2C(=O)[O-])CC1 ZINC000004217696 132316505 /nfs/dbraw/zinc/31/65/05/132316505.db2.gz JCXHFIVPZXGKPF-UHFFFAOYSA-N 0 2 220.272 2.016 50 0 BEAALN CC1=NN(c2ccc(C(F)(F)F)cn2)C(=O)C1 ZINC000000711856 168134667 /nfs/dbraw/zinc/13/46/67/168134667.db2.gz QFZNPPLSJURITG-UHFFFAOYSA-N 0 2 243.188 2.213 50 0 BEAALN Cc1cc(=O)n(-c2ccc(C(F)(F)F)cn2)[nH]1 ZINC000000711856 168134668 /nfs/dbraw/zinc/13/46/68/168134668.db2.gz QFZNPPLSJURITG-UHFFFAOYSA-N 0 2 243.188 2.213 50 0 BEAALN CC(C)(C)Cc1csc(NS(C)(=O)=O)n1 ZINC000130332683 325041776 /nfs/dbraw/zinc/04/17/76/325041776.db2.gz XXQHMKNVFHMFRO-UHFFFAOYSA-N 0 2 248.373 2.103 50 0 BEAALN O=C1Nc2ncccc2Oc2cc(F)cc(O)c21 ZINC000084493516 488054273 /nfs/dbraw/zinc/05/42/73/488054273.db2.gz XQLSDXOUCXYWJL-UHFFFAOYSA-N 0 2 246.197 2.284 50 0 BEAALN Cc1cc(O)c(C(=O)CCC(C)C)c(=O)o1 ZINC000013437345 178193352 /nfs/dbraw/zinc/19/33/52/178193352.db2.gz AJFJTORMMHWKFW-UHFFFAOYSA-N 0 2 224.256 2.273 50 0 endogenous,in-man BEAALN Cc1cc(OCC(=O)[O-])c2cccc(C)c2[nH+]1 ZINC000019229403 178210272 /nfs/dbraw/zinc/21/02/72/178210272.db2.gz CXMXXTAIGYFCOE-UHFFFAOYSA-N 0 2 231.251 2.315 50 0 BEAALN Cc1cc2c(cc1O)occ(-c1ccon1)c2=O ZINC000006203330 178277352 /nfs/dbraw/zinc/27/73/52/178277352.db2.gz HRSQEBSHGZQJBV-UHFFFAOYSA-N 0 2 243.218 2.462 50 0 BEAALN Cc1cc2[nH]c(CCC(=O)[O-])[nH+]c2cc1C ZINC000004384258 178302505 /nfs/dbraw/zinc/30/25/05/178302505.db2.gz KWHVMRSTWKAEKR-UHFFFAOYSA-N 0 2 218.256 2.197 50 0 BEAALN Cc1ccc(-c2c[nH]n3c2nc(C)cc3=O)cc1 ZINC000009488383 178328614 /nfs/dbraw/zinc/32/86/14/178328614.db2.gz GGBHMDLUOCAZBG-UHFFFAOYSA-N 0 2 239.278 2.306 50 0 BEAALN O=C([O-])[C@@H]1CS[C@@H](c2ccc(Cl)cc2)[NH2+]1 ZINC000000114173 342674961 /nfs/dbraw/zinc/67/49/61/342674961.db2.gz LESQASCTNMKKPZ-IUCAKERBSA-N 0 2 243.715 2.128 50 0 BEAALN O=C([O-])[C@H]1CS[C@H](c2ccc(Cl)cc2)[NH2+]1 ZINC000000114169 342675009 /nfs/dbraw/zinc/67/50/09/342675009.db2.gz LESQASCTNMKKPZ-RKDXNWHRSA-N 0 2 243.715 2.128 50 0 biogenic BEAALN O=C(c1ccc(O)cc1)c1ccc(O)cc1O ZINC000000037292 342670610 /nfs/dbraw/zinc/67/06/10/342670610.db2.gz OKJFKPFBSPZTAH-UHFFFAOYSA-N 0 2 230.219 2.034 50 0 biogenic,in-vitro BEAALN CC(C)c1[nH]c2ccc(C(=O)[O-])cc2[nH+]1 ZINC000006493136 342778563 /nfs/dbraw/zinc/77/85/63/342778563.db2.gz CTKJAGJXHFWLPG-UHFFFAOYSA-N 0 2 204.229 2.385 50 0 BEAALN CONC(=O)C1(c2cccc(Cl)c2)CCC1 ZINC000042697031 362018535 /nfs/dbraw/zinc/01/85/35/362018535.db2.gz BPPNUJUWIAGCJP-UHFFFAOYSA-N 0 2 239.702 2.439 50 0 BEAALN CCCn1cc(C(=O)O)c(=O)c2cc(F)ccc21 ZINC000026508014 343106173 /nfs/dbraw/zinc/10/61/73/343106173.db2.gz AXESECUUDQNNCY-UHFFFAOYSA-N 0 2 249.241 2.249 50 0 BEAALN CC1(C)S[C@H](c2ccsc2)[NH2+][C@@H]1C(=O)[O-] ZINC000005304873 187247774 /nfs/dbraw/zinc/24/77/74/187247774.db2.gz QOMMCXODIHCENQ-HTQZYQBOSA-N 0 2 243.353 2.315 50 0 BEAALN CC(C)(C)c1ccc(Nc2nncc(=O)[nH]2)cc1 ZINC000011991077 345100997 /nfs/dbraw/zinc/10/09/97/345100997.db2.gz OZRGPCNNNSNGOE-UHFFFAOYSA-N 0 2 244.298 2.206 50 0 BEAALN S=c1nc2c(n[nH]1)[nH]c1ccccc12 ZINC000001471035 183314414 /nfs/dbraw/zinc/31/44/14/183314414.db2.gz MZSGXOVJJSKNAZ-UHFFFAOYSA-N 0 2 202.242 2.169 50 0 BEAALN CCC[C@@H](C)c1c(O)[nH]c(=S)n(CC)c1=O ZINC000100401858 169374832 /nfs/dbraw/zinc/37/48/32/169374832.db2.gz OSJXXVXURJMXTC-SSDOTTSWSA-N 0 2 242.344 2.161 50 0 BEAALN Cc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)c(C)c1 ZINC000005961485 384141208 /nfs/dbraw/zinc/14/12/08/384141208.db2.gz WTDGOGLHWOAHSL-QWRGUYRKSA-N 0 2 237.324 2.092 50 0 BEAALN O=C([O-])c1cc2[nH+]c[nH]c2c(Br)c1 ZINC000073633889 384258886 /nfs/dbraw/zinc/25/88/86/384258886.db2.gz NGGYCSILUCEYDR-UHFFFAOYSA-N 0 2 241.044 2.024 50 0 BEAALN CCO[C@@H]1CCCC[C@H]1N=c1nc(C)[nH]s1 ZINC000408519709 384276461 /nfs/dbraw/zinc/27/64/61/384276461.db2.gz SSLOFQVGWDUZFS-NXEZZACHSA-N 0 2 241.360 2.028 50 0 BEAALN CCC[C@H](C)c1c(O)[nH]c(=S)n(CC)c1=O ZINC000100401862 384320386 /nfs/dbraw/zinc/32/03/86/384320386.db2.gz OSJXXVXURJMXTC-ZETCQYMHSA-N 0 2 242.344 2.161 50 0 BEAALN CCONC(=O)C1(c2ccc(Cl)cc2)CC1 ZINC000036392584 387788150 /nfs/dbraw/zinc/78/81/50/387788150.db2.gz LTOUOYXDMQESHB-UHFFFAOYSA-N 0 2 239.702 2.439 50 0 BEAALN CONC(=O)C1(c2cccc(C)c2)CCCC1 ZINC000069532300 388419827 /nfs/dbraw/zinc/41/98/27/388419827.db2.gz QGLDBURCEKJCKO-UHFFFAOYSA-N 0 2 233.311 2.484 50 0 BEAALN C[C@H]1CCCN(c2[nH+]cccc2C(=O)[O-])C1 ZINC000005721166 132317964 /nfs/dbraw/zinc/31/79/64/132317964.db2.gz NUYISFMPEWGRBC-VIFPVBQESA-N 0 2 220.272 2.016 50 0 BEAALN C[C@@H]1CCCCN1c1[nH+]cccc1C(=O)[O-] ZINC000019844578 132327597 /nfs/dbraw/zinc/32/75/97/132327597.db2.gz DVTJGKUPQDZSGT-SECBINFHSA-N 0 2 220.272 2.159 50 0 BEAALN O=C([O-])c1cc(NC(=O)c2ccccc2)cc[nH+]1 ZINC000110965073 411121767 /nfs/dbraw/zinc/12/17/67/411121767.db2.gz GEWABSBHNMIIME-UHFFFAOYSA-N 0 2 242.234 2.032 50 0 BEAALN CC(C)n1c[nH+]c2cc(C(=O)[O-])ccc21 ZINC000002576060 167779824 /nfs/dbraw/zinc/77/98/24/167779824.db2.gz SQIQIYYPWAELAC-UHFFFAOYSA-N 0 2 204.229 2.315 50 0 in-vitro BEAALN CCC(=O)c1cc(Cl)c(O)cc1O ZINC000005417091 168254308 /nfs/dbraw/zinc/25/43/08/168254308.db2.gz IWXKCDOEEOKRSN-UHFFFAOYSA-N 0 2 200.621 2.344 50 0 BEAALN CCOC(=O)C=C(O)c1ccc(C)cc1 ZINC000001606058 170197578 /nfs/dbraw/zinc/19/75/78/170197578.db2.gz GEQMJBPKCOZHMV-UHFFFAOYSA-N 0 2 206.241 2.131 50 0 BEAALN CCOC(=O)c1c[nH]c2cc(C)cc(C)c2c1=O ZINC000018254716 170289595 /nfs/dbraw/zinc/28/95/95/170289595.db2.gz OQQHMUNGHJABQY-UHFFFAOYSA-N 0 2 245.278 2.322 50 0 BEAALN CCOC(=O)c1c[nH]c2c(CC)cccc2c1=O ZINC000000117251 170290014 /nfs/dbraw/zinc/29/00/14/170290014.db2.gz IXXFUMUBUIACJY-UHFFFAOYSA-N 0 2 245.278 2.267 50 0 BEAALN CCOC(=O)c1c[nH]c2c(C)cccc2c1=O ZINC000018254713 170290034 /nfs/dbraw/zinc/29/00/34/170290034.db2.gz HYUYDOCMASKUMM-UHFFFAOYSA-N 0 2 231.251 2.013 50 0 BEAALN CCOC(=O)c1c[nH]c2c(C)ccc(C)c2c1=O ZINC000008647868 170290169 /nfs/dbraw/zinc/29/01/69/170290169.db2.gz HMUSWIYPMAPVDO-UHFFFAOYSA-N 0 2 245.278 2.322 50 0 BEAALN CCc1[nH+]c2ccccc2n1C[C@@H](C)C(=O)[O-] ZINC000000316311 172013990 /nfs/dbraw/zinc/01/39/90/172013990.db2.gz CVVGRNCBKTYVCX-SECBINFHSA-N 0 2 232.283 2.319 50 0 BEAALN CCn1c(=O)c2c(C)csc2[nH]c1=S ZINC000021949170 172133090 /nfs/dbraw/zinc/13/30/90/172133090.db2.gz YYEVWPXQNRATJM-UHFFFAOYSA-N 0 2 226.326 2.449 50 0 BEAALN COc1ccc(Oc2c(C)[nH][nH]c2=O)cc1 ZINC000008026336 175173881 /nfs/dbraw/zinc/17/38/81/175173881.db2.gz OPLOSKQMLVQUNV-UHFFFAOYSA-N 0 2 220.228 2.225 50 0 BEAALN O=C([O-])c1[nH+]c2ccccn2c1-c1ccncc1 ZINC001506396955 988774007 /nfs/dbraw/zinc/77/40/07/988774007.db2.gz PSYVPXJTBRWKAG-UHFFFAOYSA-N 0 2 239.234 2.095 50 0 BEAALN O=C([O-])[C@H]1CS[C@H](c2ccccc2Cl)[NH2+]1 ZINC000000080570 342673392 /nfs/dbraw/zinc/67/33/92/342673392.db2.gz JMNONJXMGLSVNV-RKDXNWHRSA-N 0 2 243.715 2.128 50 0 BEAALN CC1(C)S[C@@H](c2ccsc2)[NH2+][C@H]1C(=O)[O-] ZINC000005304306 342761566 /nfs/dbraw/zinc/76/15/66/342761566.db2.gz QOMMCXODIHCENQ-YUMQZZPRSA-N 0 2 243.353 2.315 50 0 BEAALN CC1(C)S[C@@H](c2ccsc2)[NH2+][C@@H]1C(=O)[O-] ZINC000005304832 342761941 /nfs/dbraw/zinc/76/19/41/342761941.db2.gz QOMMCXODIHCENQ-SFYZADRCSA-N 0 2 243.353 2.315 50 0 BEAALN CCCC(=O)C1=C(O)c2ccccc2C1 ZINC000109252723 539027717 /nfs/dbraw/zinc/02/77/17/539027717.db2.gz QCJLXVFKADIPAY-NSHDSACASA-N 0 2 202.253 2.411 50 0 BEAALN O=C([O-])c1ccc2c(c1)[nH+]cn2C1CC1 ZINC000014001386 342875604 /nfs/dbraw/zinc/87/56/04/342875604.db2.gz QXHSPEOTFUIAFD-UHFFFAOYSA-N 0 2 202.213 2.069 50 0 BEAALN CCCn1cc(C(=O)O)c(=O)c2cc(C)ccc21 ZINC000026507987 343106179 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383966992 /nfs/dbraw/zinc/96/69/92/383966992.db2.gz FKVBTDCXJXCSIZ-YFKPBYRVSA-N 0 2 249.213 2.054 50 0 BEAALN CC(C)(C)c1nnc(Nc2ccccc2)[nH]c1=O ZINC000016776886 384469958 /nfs/dbraw/zinc/46/99/58/384469958.db2.gz KJZHKKWIYQPONE-UHFFFAOYSA-N 0 2 244.298 2.206 50 0 BEAALN CC(C)Cc1[nH]c2c(cccc2C(=O)[O-])[nH+]1 ZINC000062136925 385160453 /nfs/dbraw/zinc/16/04/53/385160453.db2.gz VXDNPRNPYKOCOX-UHFFFAOYSA-N 0 2 218.256 2.460 50 0 BEAALN CC(C)Cc1[nH]c2cccc(C(=O)[O-])c2[nH+]1 ZINC000062136925 385160459 /nfs/dbraw/zinc/16/04/59/385160459.db2.gz VXDNPRNPYKOCOX-UHFFFAOYSA-N 0 2 218.256 2.460 50 0 BEAALN O=C([O-])/C=C\c1ccc(Cn2cc[nH+]c2)cc1 ZINC000013524645 388158562 /nfs/dbraw/zinc/15/85/62/388158562.db2.gz SHZKQBHERIJWAO-WAYWQWQTSA-N 0 2 228.251 2.029 50 0 BEAALN O=C([O-])c1cccc([NH+]2CCCCC2)c1 ZINC000004272160 132316382 /nfs/dbraw/zinc/31/63/82/132316382.db2.gz FLQRORYAJSTYLT-UHFFFAOYSA-N 0 2 205.257 2.375 50 0 BEAALN CC(C)Oc1ccc(Nc2nncc(=O)[nH]2)cc1 ZINC000008997658 167296559 /nfs/dbraw/zinc/29/65/59/167296559.db2.gz KGUOLVTVILKSQR-UHFFFAOYSA-N 0 2 246.270 2.108 50 0 BEAALN CCOC(=O)c1c(C)[nH]c2ccccc2c1=O ZINC000008763782 170287183 /nfs/dbraw/zinc/28/71/83/170287183.db2.gz PHRRSYMXOIKRAW-UHFFFAOYSA-N 0 2 231.251 2.013 50 0 BEAALN C[C@@H](c1ccccn1)[N@@H+](C)CCCn1cc[nH+]c1 ZINC000096490571 176025864 /nfs/dbraw/zinc/02/58/64/176025864.db2.gz GYRHFEZQNCLEGH-ZDUSSCGKSA-N 0 2 244.342 2.361 50 0 BEAALN O=C([O-])[C@H]1CS[C@@H](c2ccc(Cl)cc2)[NH2+]1 ZINC000000114165 342674946 /nfs/dbraw/zinc/67/49/46/342674946.db2.gz LESQASCTNMKKPZ-BDAKNGLRSA-N 0 2 243.715 2.128 50 0 biogenic BEAALN COC(=O)C=C(O)c1ccc(OC(C)C)cc1 ZINC000001605986 342705497 /nfs/dbraw/zinc/70/54/97/342705497.db2.gz XVDYVEPBGPNIEK-UHFFFAOYSA-N 0 2 236.267 2.220 50 0 BEAALN O=C([O-])[C@@H]1CS[C@H](c2cccc(Cl)c2)[NH2+]1 ZINC000004294477 342746260 /nfs/dbraw/zinc/74/62/60/342746260.db2.gz ZIAXCRNTOFXJPM-DTWKUNHWSA-N 0 2 243.715 2.128 50 0 BEAALN CC(C)(C)C(=O)Nc1ccnc(Cl)c1O ZINC000014400953 342880210 /nfs/dbraw/zinc/88/02/10/342880210.db2.gz DDZBDCPTLSFIME-UHFFFAOYSA-N 0 2 228.679 2.425 50 0 BEAALN Nc1ccc(-c2ccc(C(=O)[O-])cc2)c[nH+]1 ZINC000016946117 342917632 /nfs/dbraw/zinc/91/76/32/342917632.db2.gz DAAPYOWCDXFHOC-UHFFFAOYSA-N 0 2 214.224 2.029 50 0 BEAALN CCSc1c(=O)cnn(-c2ccccc2)c1O ZINC000005686547 343051640 /nfs/dbraw/zinc/05/16/40/343051640.db2.gz UYIGDOOZRPUBSA-UHFFFAOYSA-N 0 2 248.307 2.050 50 0 BEAALN CCSc1c(O)cnn(-c2ccccc2)c1=O ZINC000005686547 343051642 /nfs/dbraw/zinc/05/16/42/343051642.db2.gz UYIGDOOZRPUBSA-UHFFFAOYSA-N 0 2 248.307 2.050 50 0 BEAALN CONC(=O)C(c1ccccc1)c1ccccc1 ZINC000025822875 343096123 /nfs/dbraw/zinc/09/61/23/343096123.db2.gz QSTLCUVQBPJRKW-UHFFFAOYSA-N 0 2 241.290 2.496 50 0 BEAALN O=C([O-])[C@@H]1CC(c2ccccc2)=[NH+]CCS1 ZINC000000187352 343268776 /nfs/dbraw/zinc/26/87/76/343268776.db2.gz NRJWOOJGESLWEK-NSHDSACASA-N 0 2 235.308 2.066 50 0 biogenic BEAALN CC(C)C(=O)C1=C(O)c2ccccc2C1 ZINC000112750700 537821661 /nfs/dbraw/zinc/82/16/61/537821661.db2.gz NWNOGKJBIPXBKN-LLVKDONJSA-N 0 2 202.253 2.267 50 0 BEAALN COC(=O)c1c(SC)[nH]c2ccccc2c1=O ZINC000009939874 537977918 /nfs/dbraw/zinc/97/79/18/537977918.db2.gz GOCALHSDNMUTKY-UHFFFAOYSA-N 0 2 249.291 2.449 50 0 BEAALN Cc1cccc(NC(O)=NC(=O)C(F)(F)F)c1 ZINC000000107991 179133879 /nfs/dbraw/zinc/13/38/79/179133879.db2.gz NAHDUSPKENAEAE-UHFFFAOYSA-N 0 2 246.188 2.205 50 0 BEAALN Cc1[nH+]c2cc3c(cc2c(C)c1C(=O)[O-])OCO3 ZINC000003341759 180086906 /nfs/dbraw/zinc/08/69/06/180086906.db2.gz FWYDDXQDQHZOCP-UHFFFAOYSA-N 0 2 245.234 2.279 50 0 BEAALN Cc1[nH+]c2ccccc2c(C)c1CC(=O)[O-] ZINC000020082188 180101570 /nfs/dbraw/zinc/10/15/70/180101570.db2.gz JYHMSZNYJTYETN-UHFFFAOYSA-N 0 2 215.252 2.479 50 0 BEAALN CCc1ccc(OCc2n[nH]c(=S)o2)cc1 ZINC000005908910 188103400 /nfs/dbraw/zinc/10/34/00/188103400.db2.gz SQDDTWXGQIWUGA-UHFFFAOYSA-N 0 2 236.296 2.500 50 0 BEAALN S=c1nc2[nH]cnc(Cl)c-2s1 ZINC000095495987 188146348 /nfs/dbraw/zinc/14/63/48/188146348.db2.gz JEEZEVISECGTRZ-UHFFFAOYSA-N 0 2 203.679 2.028 50 0 BEAALN CC(C)CSCCCSc1n[nH]c(=O)[nH]1 ZINC000194622834 188175553 /nfs/dbraw/zinc/17/55/53/188175553.db2.gz HHNWYQIVQJSPTQ-UHFFFAOYSA-N 0 2 247.389 2.382 50 0 BEAALN CCCN(CC)c1ccc(C(=O)[O-])c[nH+]1 ZINC000037095369 169133403 /nfs/dbraw/zinc/13/34/03/169133403.db2.gz BODZUNAZEAVNQF-UHFFFAOYSA-N 0 2 208.261 2.016 50 0 BEAALN Oc1cncc(Br)c1Cl ZINC000091301455 183305019 /nfs/dbraw/zinc/30/50/19/183305019.db2.gz KZQOYBNJJLOFSJ-UHFFFAOYSA-N 0 2 208.442 2.203 50 0 BEAALN O=c1nc(-c2cccc(C(F)(F)F)c2)[nH]o1 ZINC000034482986 183307597 /nfs/dbraw/zinc/30/75/97/183307597.db2.gz KYELIEUHUOQBJA-UHFFFAOYSA-N 0 2 230.145 2.461 50 0 BEAALN CCOc1ccc2[nH+]c(C(=O)[O-])cc(OC)c2c1 ZINC000071775329 384177859 /nfs/dbraw/zinc/17/78/59/384177859.db2.gz LBRBSQHFIRVALP-UHFFFAOYSA-N 0 2 247.250 2.340 50 0 BEAALN Cn1[nH]c(=S)sc1=NCc1ccccc1 ZINC000100271847 384630564 /nfs/dbraw/zinc/63/05/64/384630564.db2.gz OEFRFEJBTZCUGH-PKNBQFBNSA-N 0 2 237.353 2.245 50 0 BEAALN Cc1cc(=O)nc(NN=C[C@@H]2CC=CCC2)[nH]1 ZINC000254683066 388350301 /nfs/dbraw/zinc/35/03/01/388350301.db2.gz OSVTXCNZJBPEOQ-SNVBAGLBSA-N 0 2 232.287 2.245 50 0 BEAALN Cc1cc(=O)[nH]c(N=NC[C@@H]2CC=CCC2)n1 ZINC000254683066 388350304 /nfs/dbraw/zinc/35/03/04/388350304.db2.gz OSVTXCNZJBPEOQ-SNVBAGLBSA-N 0 2 232.287 2.245 50 0 BEAALN Cc1nnnn1Cc1ccccc1C(F)(F)F ZINC000123383279 388732430 /nfs/dbraw/zinc/73/24/30/388732430.db2.gz MMVCSFVDPFOIQZ-UHFFFAOYSA-N 0 2 242.204 2.049 50 0 BEAALN CC(C)c1cc(C(C)C)c(C(N)=O)cn1 ZINC000000337888 167570131 /nfs/dbraw/zinc/57/01/31/167570131.db2.gz FEYSKSPLDNSHSL-UHFFFAOYSA-N 0 2 206.289 2.427 50 0 BEAALN CC(C)n1cc(C(=O)O)c(=O)c2cc(F)ccc21 ZINC000020131709 167745316 /nfs/dbraw/zinc/74/53/16/167745316.db2.gz DXGLTOQMXYPAQF-UHFFFAOYSA-N 0 2 249.241 2.420 50 0 BEAALN CCOC(=O)C=C(O)c1ccc(F)cc1C ZINC000084193723 170197039 /nfs/dbraw/zinc/19/70/39/170197039.db2.gz YRDJNVGINCPBAA-UHFFFAOYSA-N 0 2 224.231 2.270 50 0 BEAALN CC(C)c1[nH]c2c(cccc2C(=O)[O-])[nH+]1 ZINC000062136960 487496163 /nfs/dbraw/zinc/49/61/63/487496163.db2.gz RKFFMBLKMOKZJA-UHFFFAOYSA-N 0 2 204.229 2.385 50 0 BEAALN CC(C)c1[nH]c2cccc(C(=O)[O-])c2[nH+]1 ZINC000062136960 487496165 /nfs/dbraw/zinc/49/61/65/487496165.db2.gz RKFFMBLKMOKZJA-UHFFFAOYSA-N 0 2 204.229 2.385 50 0 BEAALN CC1=NN(Cc2ccc(F)cc2)C(C)C1=O ZINC000083893192 1166128146 /nfs/dbraw/zinc/12/81/46/1166128146.db2.gz IDYZIFXJZRDEHW-UHFFFAOYSA-N 0 2 220.247 2.393 50 0 BEAALN Cc1cc2[nH+]cn(CCC(=O)[O-])c2cc1C ZINC000000418161 178306268 /nfs/dbraw/zinc/30/62/68/178306268.db2.gz FJZAJAWTANAPQO-UHFFFAOYSA-N 0 2 218.256 2.128 50 0 BEAALN CCOc1cc(C=O)cc(Cl)c1O ZINC000002573402 342725055 /nfs/dbraw/zinc/72/50/55/342725055.db2.gz HXWPHQVLVFUYLR-UHFFFAOYSA-N 0 2 200.621 2.257 50 0 BEAALN Cc1nc2[nH]c(C3CCCCC3)nn2c(=O)c1C ZINC000017057526 342920172 /nfs/dbraw/zinc/92/01/72/342920172.db2.gz SVBOMWUCYASMPR-UHFFFAOYSA-N 0 2 246.314 2.082 50 0 BEAALN CCCCN(C)c1[nH+]cccc1C(=O)[O-] ZINC000019844928 342959800 /nfs/dbraw/zinc/95/98/00/342959800.db2.gz RUGVEAAWMJLLIV-UHFFFAOYSA-N 0 2 208.261 2.016 50 0 BEAALN CCCn1cc(C(=O)O)c(=O)c2ccccc21 ZINC000026507982 343106076 /nfs/dbraw/zinc/10/60/76/343106076.db2.gz YUXVAHFIXDDTAF-UHFFFAOYSA-N 0 2 231.251 2.110 50 0 BEAALN O=c1nc(-c2ccco2)[nH]c2ccsc21 ZINC000048606367 344588823 /nfs/dbraw/zinc/58/88/23/344588823.db2.gz FISSWGWUQHOQNV-UHFFFAOYSA-N 0 2 218.237 2.245 50 0 BEAALN CCCCS(=O)(=O)c1nc2ccccc2[nH]1 ZINC000057326583 350125070 /nfs/dbraw/zinc/12/50/70/350125070.db2.gz JKUAOJBBXUEIKA-UHFFFAOYSA-N 0 2 238.312 2.137 50 0 BEAALN Cc1oc2cc(O)ccc2c(=O)c1-c1ccon1 ZINC000005955740 351341217 /nfs/dbraw/zinc/34/12/17/351341217.db2.gz PQDHZNKCBRSBHH-UHFFFAOYSA-N 0 2 243.218 2.462 50 0 biogenic BEAALN COC(=O)c1cc(=O)c2cc(F)c(F)cc2[nH]1 ZINC000067172718 383913121 /nfs/dbraw/zinc/91/31/21/383913121.db2.gz IAOJNGHTHOBUPV-UHFFFAOYSA-N 0 2 239.177 2.005 50 0 BEAALN CN(Cc1ccccc1)c1[nH+]cccc1C(=O)[O-] ZINC000011987232 384305241 /nfs/dbraw/zinc/30/52/41/384305241.db2.gz ZQBZSTSUGRAXRW-UHFFFAOYSA-N 0 2 242.278 2.416 50 0 BEAALN Cc1nc(-c2nc(C)c(Cl)c(=O)[nH]2)cs1 ZINC000013469567 384359156 /nfs/dbraw/zinc/35/91/56/384359156.db2.gz ZMTFAUKEEHGXRP-UHFFFAOYSA-N 0 2 241.703 2.164 50 0 BEAALN O=C([O-])CCCn1cc[nH+]c1-c1ccccc1 ZINC000016941545 384473253 /nfs/dbraw/zinc/47/32/53/384473253.db2.gz QUDVHXPOVLZDQH-UHFFFAOYSA-N 0 2 230.267 2.415 50 0 BEAALN O=C1CC(c2ccc3ccccc3c2)=NN1 ZINC000100028479 384610506 /nfs/dbraw/zinc/61/05/06/384610506.db2.gz AYGSETQECLMTDQ-UHFFFAOYSA-N 0 2 210.236 2.064 50 0 BEAALN O=C1CC(c2ccccc2)=NN1c1ccccn1 ZINC000100862112 384655968 /nfs/dbraw/zinc/65/59/68/384655968.db2.gz WOMZEWNZGULGJE-UHFFFAOYSA-N 0 2 237.262 2.223 50 0 BEAALN O=C([O-])c1cccc2[nH]c(C3CC3)[nH+]c21 ZINC000062136926 385160226 /nfs/dbraw/zinc/16/02/26/385160226.db2.gz JVDNIHOFKIDFQC-UHFFFAOYSA-N 0 2 202.213 2.139 50 0 BEAALN O=C([O-])c1cccc2[nH+]c(C3CC3)[nH]c21 ZINC000062136926 385160230 /nfs/dbraw/zinc/16/02/30/385160230.db2.gz JVDNIHOFKIDFQC-UHFFFAOYSA-N 0 2 202.213 2.139 50 0 BEAALN C[N@H+](Cc1ccon1)Cc1ccccc1C(=O)[O-] ZINC000215480574 385843878 /nfs/dbraw/zinc/84/38/78/385843878.db2.gz GLYQHWANBAIDCG-UHFFFAOYSA-N 0 2 246.266 2.005 50 0 BEAALN C[N@@H+](Cc1ccon1)Cc1ccccc1C(=O)[O-] ZINC000215480574 385843880 /nfs/dbraw/zinc/84/38/80/385843880.db2.gz GLYQHWANBAIDCG-UHFFFAOYSA-N 0 2 246.266 2.005 50 0 BEAALN Cn1c(=O)c2oc3ccccc3c2[nH]c1=S ZINC000102899988 386567412 /nfs/dbraw/zinc/56/74/12/386567412.db2.gz LNIHVTZTOVSSPE-UHFFFAOYSA-N 0 2 232.264 2.342 50 0 BEAALN CCCC[NH2+][C@H](c1ccccc1)[P@@](=O)([O-])O ZINC000012880050 387524224 /nfs/dbraw/zinc/52/42/24/387524224.db2.gz OUTRYKVFITUSLH-NSHDSACASA-N 0 2 243.243 2.253 50 0 BEAALN CCCC[NH2+][C@H](c1ccccc1)[P@](=O)([O-])O ZINC000012880050 387524225 /nfs/dbraw/zinc/52/42/25/387524225.db2.gz OUTRYKVFITUSLH-NSHDSACASA-N 0 2 243.243 2.253 50 0 BEAALN CS[C@H](C)CNC(=O)Nc1ccc(F)cn1 ZINC000123440112 388732265 /nfs/dbraw/zinc/73/22/65/388732265.db2.gz RUBYMKZUIPXFEG-SSDOTTSWSA-N 0 2 243.307 2.094 50 0 BEAALN Cc1c([NH3+])cc(C(C)C)c(O)c1C(=O)[O-] ZINC000096026612 388805704 /nfs/dbraw/zinc/80/57/04/388805704.db2.gz IJVUBIMMPIJCFJ-UHFFFAOYSA-N 0 2 209.245 2.104 50 0 BEAALN CCOC(=O)c1c[nH]c2ccc(C)cc2c1=O ZINC000008887945 170289677 /nfs/dbraw/zinc/28/96/77/170289677.db2.gz WRHXUGRUTJJRQQ-UHFFFAOYSA-N 0 2 231.251 2.013 50 0 BEAALN CCOC(=O)c1c[nH]c2c(C)cc(C)cc2c1=O ZINC000008577669 170289838 /nfs/dbraw/zinc/28/98/38/170289838.db2.gz AKBJMLWAUZEZSK-UHFFFAOYSA-N 0 2 245.278 2.322 50 0 BEAALN CC(C)c1c(C(=O)[O-])[nH+]c2n1CCCC2 ZINC000952878260 974057539 /nfs/dbraw/zinc/05/75/39/974057539.db2.gz BZINJWDHUYAJNX-UHFFFAOYSA-N 0 2 208.261 2.041 50 0 BEAALN Cc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])C(C)(C)S2)o1 ZINC000074938376 398210847 /nfs/dbraw/zinc/21/08/47/398210847.db2.gz DUQOVLSZOJPRQR-DTWKUNHWSA-N 0 2 241.312 2.155 50 0 BEAALN Cc1cc2[nH+]cn(C[C@@H](C)C(=O)[O-])c2cc1C ZINC000035756759 178305700 /nfs/dbraw/zinc/30/57/00/178305700.db2.gz MMEILEAEOHKIIF-SNVBAGLBSA-N 0 2 232.283 2.374 50 0 BEAALN Cc1nn2c(nc(-c3ccc(C)cc3)cc2=O)[nH]1 ZINC000018222789 178321736 /nfs/dbraw/zinc/32/17/36/178321736.db2.gz VVVDABHPUZUZDZ-UHFFFAOYSA-N 0 2 240.266 2.114 50 0 BEAALN CCCc1[nH+]c2ccccc2n1CC(=O)[O-] ZINC000000194316 342679917 /nfs/dbraw/zinc/67/99/17/342679917.db2.gz SQKBAAWXVRUDNZ-UHFFFAOYSA-N 0 2 218.256 2.073 50 0 BEAALN O=C([O-])[C@H]1CS[C@H](c2ccc(Cl)s2)[NH2+]1 ZINC000036906845 343327556 /nfs/dbraw/zinc/32/75/56/343327556.db2.gz IKBXTCUEVOKTDZ-CLZZGJSISA-N 0 2 249.744 2.190 50 0 BEAALN Cc1[nH]c(-c2cccc(C)c2)[nH+]c1C(=O)[O-] ZINC000041228795 343417177 /nfs/dbraw/zinc/41/71/77/343417177.db2.gz QKGAYNNYZHJULN-UHFFFAOYSA-N 0 2 216.240 2.392 50 0 BEAALN Cc1ccccc1OCc1n[nH]c(=S)o1 ZINC000032500947 179312501 /nfs/dbraw/zinc/31/25/01/179312501.db2.gz OYGJVMQJOBCWKW-UHFFFAOYSA-N 0 2 222.269 2.246 50 0 BEAALN Cc1nn2c(nc(C)c(CCC(C)C)c2=O)[nH]1 ZINC000100694893 180114138 /nfs/dbraw/zinc/11/41/38/180114138.db2.gz YLIOBMSJXDCELY-UHFFFAOYSA-N 0 2 234.303 2.035 50 0 BEAALN Cc1[nH+]c2ccccc2n1CCCC(=O)[O-] ZINC000000025035 180103816 /nfs/dbraw/zinc/10/38/16/180103816.db2.gz IRBRKNDBYUBKIR-UHFFFAOYSA-N 0 2 218.256 2.210 50 0 BEAALN CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1C ZINC000100134613 180330641 /nfs/dbraw/zinc/33/06/41/180330641.db2.gz SVLWTIZUBFTRRR-UHFFFAOYSA-N 0 2 228.255 2.071 50 0 BEAALN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1C ZINC000100134613 180330643 /nfs/dbraw/zinc/33/06/43/180330643.db2.gz SVLWTIZUBFTRRR-UHFFFAOYSA-N 0 2 228.255 2.071 50 0 BEAALN O=C(NCc1ccco1)C(Cl)(Cl)Cl ZINC000002167972 182260374 /nfs/dbraw/zinc/26/03/74/182260374.db2.gz GZUJDZNXNULJTC-UHFFFAOYSA-N 0 2 242.489 2.266 50 0 BEAALN O=C(Nc1ccccc1)c1ccc2[nH]nnc2c1 ZINC000012535220 182377802 /nfs/dbraw/zinc/37/78/02/182377802.db2.gz QGJUFKXPWDTDEX-UHFFFAOYSA-N 0 2 238.250 2.210 50 0 BEAALN CCCOc1ccc(Nc2nncc(=O)[nH]2)cc1 ZINC000008997307 169319879 /nfs/dbraw/zinc/31/98/79/169319879.db2.gz JVXWNCNIWCJRRA-UHFFFAOYSA-N 0 2 246.270 2.110 50 0 BEAALN Cc1cc(C)c2ccc(C(=O)[O-])[nH+]c2c1O 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