smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2nc(-c3ncccc3C)cc(=O)n2[nH]1 ZINC000019237882 178300257 /nfs/dbraw/zinc/30/02/57/178300257.db2.gz PFDOIAHSSJXVOR-UHFFFAOYSA-N 0 2 240.266 2.114 40 0 BEABLN CCc1c(O)c2cccc(Cl)c2[nH]c1=O ZINC000095670570 537865593 /nfs/dbraw/zinc/86/55/93/537865593.db2.gz NUBTVHRMCBDAGY-UHFFFAOYSA-N 0 2 223.659 2.450 40 0 BEABLN Cc1nc(NCc2ccccc2)c(C(=O)[O-])c[nH+]1 ZINC000020385879 180134889 /nfs/dbraw/zinc/13/48/89/180134889.db2.gz WVOULPIUGLVBCX-UHFFFAOYSA-N 0 2 243.266 2.095 40 0 BEABLN CCc1ccc([N@H+](C)CCC(=O)[O-])cc1 ZINC000020133744 384583386 /nfs/dbraw/zinc/58/33/86/384583386.db2.gz QTPRPEFWRYNOPW-UHFFFAOYSA-N 0 2 207.273 2.160 40 0 BEABLN CCc1ccc([N@@H+](C)CCC(=O)[O-])cc1 ZINC000020133744 384583390 /nfs/dbraw/zinc/58/33/90/384583390.db2.gz QTPRPEFWRYNOPW-UHFFFAOYSA-N 0 2 207.273 2.160 40 0 BEABLN CC[NH+](CC)[C@@H](C[NH3+])c1ccccc1OC ZINC000038808900 386142561 /nfs/dbraw/zinc/14/25/61/386142561.db2.gz FTKHTUNOIFYGLO-LBPRGKRZSA-N 0 2 222.332 2.037 40 0 BEABLN O=C([O-])c1cn(Cc2ccccc2Cl)c[nH+]1 ZINC000071547516 387123010 /nfs/dbraw/zinc/12/30/10/387123010.db2.gz HIOUIHYSAZHNPJ-UHFFFAOYSA-N 0 2 236.658 2.283 40 0 BEABLN [NH3+]c1cc(Cc2ccccc2)c(O)c(C(=O)[O-])c1 ZINC000057352740 387132967 /nfs/dbraw/zinc/13/29/67/387132967.db2.gz BSCSXPAMPFATPI-UHFFFAOYSA-N 0 2 243.262 2.263 40 0 BEABLN O=C([C@H]1CCCCC1=O)C(F)(F)Cl ZINC000102895921 387356294 /nfs/dbraw/zinc/35/62/94/387356294.db2.gz VVUYGRILYXZMFC-YFKPBYRVSA-N 0 2 210.607 2.146 40 0 BEABLN Cc1cc(C)c2ccc(OCC(=O)[O-])cc2[nH+]1 ZINC000082787051 387389167 /nfs/dbraw/zinc/38/91/67/387389167.db2.gz FKHVGOCXNBYSCF-UHFFFAOYSA-N 0 2 231.251 2.315 40 0 BEABLN CC[C@H](C(=O)c1ccccc1)S(=O)(=O)CC ZINC000081907132 388723127 /nfs/dbraw/zinc/72/31/27/388723127.db2.gz HRWXRMPCBSRLQW-LLVKDONJSA-N 0 2 240.324 2.083 40 0 BEABLN COc1ccc(-c2[nH]c(C)c(C(=O)[O-])[nH+]2)cc1 ZINC000020417921 175038307 /nfs/dbraw/zinc/03/83/07/175038307.db2.gz ZVPDNGOBUDUCMJ-UHFFFAOYSA-N 0 2 232.239 2.092 40 0 BEABLN O=C(c1ccccc1O)c1ccc(O)cc1O ZINC000000136125 342676240 /nfs/dbraw/zinc/67/62/40/342676240.db2.gz FLYXGBNUYGAFAC-UHFFFAOYSA-N 0 2 230.219 2.034 40 0 BEABLN O=c1[nH]c2ncccc2c(O)c1-c1ccccc1 ZINC000001571950 342703736 /nfs/dbraw/zinc/70/37/36/342703736.db2.gz FUANMJYCVDVCLW-UHFFFAOYSA-N 0 2 238.246 2.296 40 0 BEABLN CCOc1ccc([NH2+][C@@H](CC)C(=O)[O-])cc1 ZINC000008702745 342802793 /nfs/dbraw/zinc/80/27/93/342802793.db2.gz RTQHZFCBYHXDRW-NSHDSACASA-N 0 2 223.272 2.360 40 0 BEABLN CC(=O)Nc1cc(C)[nH+]c2ccc(C(=O)[O-])cc12 ZINC000057348056 259373955 /nfs/dbraw/zinc/37/39/55/259373955.db2.gz FXPGCGAWAUJCOX-UHFFFAOYSA-N 0 2 244.250 2.200 40 0 BEABLN CCc1c(O)[nH]c2cc(Cl)ccc2c1=O ZINC000002557564 537854014 /nfs/dbraw/zinc/85/40/14/537854014.db2.gz DWLYXFDJRCFUND-UHFFFAOYSA-N 0 2 223.659 2.450 40 0 BEABLN CCc1c(O)c2ccc(Cl)cc2[nH]c1=O ZINC000002557564 537854028 /nfs/dbraw/zinc/85/40/28/537854028.db2.gz DWLYXFDJRCFUND-UHFFFAOYSA-N 0 2 223.659 2.450 40 0 BEABLN FC(F)(F)c1nc2c(nc[nH]c2=S)[nH]1 ZINC000307469311 345796872 /nfs/dbraw/zinc/79/68/72/345796872.db2.gz NANLNJJKSCDHSF-UHFFFAOYSA-N 0 2 220.179 2.034 40 0 BEABLN Cc1cccc2c(OCC(=O)[O-])cc[nH+]c12 ZINC000045928517 179212536 /nfs/dbraw/zinc/21/25/36/179212536.db2.gz ZQJTXKNZUYODTL-UHFFFAOYSA-N 0 2 217.224 2.007 40 0 BEABLN Cc1[nH+]c2ccccc2n1[C@H](C)CC(=O)[O-] ZINC000035741154 180103175 /nfs/dbraw/zinc/10/31/75/180103175.db2.gz OKIXBZKGCOTSCO-MRVPVSSYSA-N 0 2 218.256 2.380 40 0 BEABLN Cc1c(O)c2cc(Cl)ccc2[nH]c1=O ZINC000222241654 538576924 /nfs/dbraw/zinc/57/69/24/538576924.db2.gz FRLWLFMHONJHRA-UHFFFAOYSA-N 0 2 209.632 2.196 40 0 BEABLN COC(=O)C=C(O)c1ccc(C)c(C)c1 ZINC000002574188 357337346 /nfs/dbraw/zinc/33/73/46/357337346.db2.gz NPYPTOMABNEIIV-UHFFFAOYSA-N 0 2 206.241 2.049 40 0 BEABLN Nc1[nH+]cccc1-c1ccc(C(=O)[O-])s1 ZINC000002458593 371550485 /nfs/dbraw/zinc/55/04/85/371550485.db2.gz BWSVDLUHEQATHX-UHFFFAOYSA-N 0 2 220.253 2.091 40 0 BEABLN O=C([O-])Cn1c(C2CC2)[nH+]c2cccc(F)c21 ZINC000075974410 384261769 /nfs/dbraw/zinc/26/17/69/384261769.db2.gz FSRCQTMLFFVUID-UHFFFAOYSA-N 0 2 234.230 2.137 40 0 BEABLN Nc1[nH+]c(-c2ccc(F)cc2)ccc1C(=O)[O-] ZINC000096517628 384466187 /nfs/dbraw/zinc/46/61/87/384466187.db2.gz NLGMEFGMVGQVES-UHFFFAOYSA-N 0 2 232.214 2.168 40 0 BEABLN CC(C)(C)c1cc(=O)n(-c2ccccn2)[nH]1 ZINC000100988416 384779314 /nfs/dbraw/zinc/77/93/14/384779314.db2.gz VNDTXGJXLHGDCR-UHFFFAOYSA-N 0 2 217.272 2.220 40 0 BEABLN Cc1c[nH]c([C@H]2CC[N@@H+](Cc3cncs3)C2)[nH+]1 ZINC000257337929 385763291 /nfs/dbraw/zinc/76/32/91/385763291.db2.gz YVBHIHJNPHJDBO-JTQLQIEISA-N 0 2 248.355 2.164 40 0 BEABLN Cc1c[nH]c([C@@H]2CC[N@@H+](Cc3cncs3)C2)[nH+]1 ZINC000257337930 385763663 /nfs/dbraw/zinc/76/36/63/385763663.db2.gz YVBHIHJNPHJDBO-SNVBAGLBSA-N 0 2 248.355 2.164 40 0 BEABLN O=c1cc(-c2ccccc2Cl)nc2cc[nH]n21 ZINC000100207244 386758664 /nfs/dbraw/zinc/75/86/64/386758664.db2.gz KJBVDDOAOZTBJC-UHFFFAOYSA-N 0 2 245.669 2.343 40 0 BEABLN CCc1cccc2c(OCC(=O)[O-])cc[nH+]c12 ZINC000064874816 388672368 /nfs/dbraw/zinc/67/23/68/388672368.db2.gz CLZNXWRSPLXXMD-UHFFFAOYSA-N 0 2 231.251 2.261 40 0 BEABLN CCOC(=O)C=C(O)c1cc(C)ccc1C ZINC000020475439 170197520 /nfs/dbraw/zinc/19/75/20/170197520.db2.gz DDNYELMYXQEMEK-UHFFFAOYSA-N 0 2 220.268 2.439 40 0 BEABLN CC[C@H](C)[NH2+]c1ccc(N)cc1C(=O)[O-] ZINC000037930157 171349403 /nfs/dbraw/zinc/34/94/03/171349403.db2.gz PAUGENIOTBUSOT-ZETCQYMHSA-N 0 2 208.261 2.177 40 0 BEABLN CC[C@H](C)Nc1ccc([NH3+])cc1C(=O)[O-] ZINC000037930157 171349404 /nfs/dbraw/zinc/34/94/04/171349404.db2.gz PAUGENIOTBUSOT-ZETCQYMHSA-N 0 2 208.261 2.177 40 0 BEABLN C[NH+](C)c1ccc(-n2cccc2C(=O)[O-])cc1 ZINC000036335748 490109160 /nfs/dbraw/zinc/10/91/60/490109160.db2.gz VTGOKFBVUXWICA-UHFFFAOYSA-N 0 2 230.267 2.242 40 0 BEABLN CSc1nc2[nH]c(Cl)nc2c(=S)[nH]1 ZINC000004353709 342747117 /nfs/dbraw/zinc/74/71/17/342747117.db2.gz DCHIFKUHEMRCQS-UHFFFAOYSA-N 0 2 232.721 2.391 40 0 BEABLN CSc1nc2nc(Cl)[nH]c2c(=S)[nH]1 ZINC000004353709 342747119 /nfs/dbraw/zinc/74/71/19/342747119.db2.gz DCHIFKUHEMRCQS-UHFFFAOYSA-N 0 2 232.721 2.391 40 0 BEABLN O=C([O-])c1c[nH+]cn1-c1ccccc1Cl ZINC000022199870 343043873 /nfs/dbraw/zinc/04/38/73/343043873.db2.gz VOPRHFSAKIIXGE-UHFFFAOYSA-N 0 2 222.631 2.224 40 0 BEABLN O=c1cc(O)[nH]c2cc(C(F)(F)F)ccc12 ZINC000028707377 343131644 /nfs/dbraw/zinc/13/16/44/343131644.db2.gz FISQRWQWLJBJJA-UHFFFAOYSA-N 0 2 229.157 2.253 40 0 BEABLN O=c1cc(O)c2ccc(C(F)(F)F)cc2[nH]1 ZINC000028707377 343131646 /nfs/dbraw/zinc/13/16/46/343131646.db2.gz FISQRWQWLJBJJA-UHFFFAOYSA-N 0 2 229.157 2.253 40 0 BEABLN O=c1[nH]c2ccc[nH+]c2c([O-])c1-c1ccccc1 ZINC000029347641 343138301 /nfs/dbraw/zinc/13/83/01/343138301.db2.gz UBPYLMGYIGLNCM-UHFFFAOYSA-N 0 2 238.246 2.296 40 0 BEABLN CCOc1cccc2c(=O)cc(O)[nH]c12 ZINC000257198211 344239944 /nfs/dbraw/zinc/23/99/44/344239944.db2.gz WHBOWYHHTFZGJR-UHFFFAOYSA-N 0 2 205.213 2.045 40 0 BEABLN CCOc1cccc2c(O)cc(=O)[nH]c12 ZINC000257198211 344239945 /nfs/dbraw/zinc/23/99/45/344239945.db2.gz WHBOWYHHTFZGJR-UHFFFAOYSA-N 0 2 205.213 2.045 40 0 BEABLN CCc1c(O)[nH]c2ccc(Cl)cc2c1=O ZINC000003945004 537972777 /nfs/dbraw/zinc/97/27/77/537972777.db2.gz AMILEYBESAKOQP-UHFFFAOYSA-N 0 2 223.659 2.450 40 0 BEABLN CCc1c(O)c2cc(Cl)ccc2[nH]c1=O ZINC000003945004 537972783 /nfs/dbraw/zinc/97/27/83/537972783.db2.gz AMILEYBESAKOQP-UHFFFAOYSA-N 0 2 223.659 2.450 40 0 BEABLN CCC[C@H]([NH2+]c1ccc(OC)cc1)C(=O)[O-] ZINC000008702792 346681155 /nfs/dbraw/zinc/68/11/55/346681155.db2.gz MAZOTWBXKJKTAK-NSHDSACASA-N 0 2 223.272 2.360 40 0 BEABLN Cc1[nH+]c2ccccc2n1[C@@H](C)CC(=O)[O-] ZINC000035741153 180104822 /nfs/dbraw/zinc/10/48/22/180104822.db2.gz OKIXBZKGCOTSCO-QMMMGPOBSA-N 0 2 218.256 2.380 40 0 BEABLN CCS(=O)(=O)Nc1nc2ccccc2s1 ZINC000001006294 350976147 /nfs/dbraw/zinc/97/61/47/350976147.db2.gz VMYXMTQZJSDMAY-UHFFFAOYSA-N 0 2 242.325 2.058 40 0 BEABLN Oc1c(Cl)ccnc1Br ZINC000095763739 187975480 /nfs/dbraw/zinc/97/54/80/187975480.db2.gz XZMRRLPLIHBBQA-UHFFFAOYSA-N 0 2 208.442 2.203 40 0 BEABLN Cc1[nH]c(-c2cccc(F)c2)[nH+]c1C(=O)[O-] ZINC000020445628 188237729 /nfs/dbraw/zinc/23/77/29/188237729.db2.gz KXNDWARHJYIGKB-UHFFFAOYSA-N 0 2 220.203 2.222 40 0 BEABLN O=C([O-])c1ccc2c(c1)[nH+]c1ccccn12 ZINC000004622495 353530223 /nfs/dbraw/zinc/53/02/23/353530223.db2.gz TUXUHJDICRXWMC-UHFFFAOYSA-N 0 2 212.208 2.186 40 0 BEABLN O=C([O-])c1cc(OCCC(F)(F)F)cc[nH+]1 ZINC000098175337 182557231 /nfs/dbraw/zinc/55/72/31/182557231.db2.gz SOVAOLXVFWSEPU-UHFFFAOYSA-N 0 2 235.161 2.111 40 0 BEABLN O=C([O-])c1[nH+]ccn1Cc1cccc(Cl)c1 ZINC000082170038 182596347 /nfs/dbraw/zinc/59/63/47/182596347.db2.gz CPZFDIMLMSZWGK-UHFFFAOYSA-N 0 2 236.658 2.283 40 0 BEABLN O=C([O-])c1[nH+]ccn1Cc1ccccc1Cl ZINC000098214050 182596382 /nfs/dbraw/zinc/59/63/82/182596382.db2.gz QPSYNQHHLLCKKZ-UHFFFAOYSA-N 0 2 236.658 2.283 40 0 BEABLN O=C([O-])CCCCc1[nH]c2ccc(F)cc2[nH+]1 ZINC000037438933 383978688 /nfs/dbraw/zinc/97/86/88/383978688.db2.gz AGDXEVYAKGNGAY-UHFFFAOYSA-N 0 2 236.246 2.499 40 0 BEABLN O=c1cc(O)c2cc(C(F)(F)F)ccc2[nH]1 ZINC000100045889 386830393 /nfs/dbraw/zinc/83/03/93/386830393.db2.gz FSMFBVONAUAWHF-UHFFFAOYSA-N 0 2 229.157 2.253 40 0 BEABLN CC[C@@H](C(=O)c1cccc(C)c1)S(C)(=O)=O ZINC000096518053 388821577 /nfs/dbraw/zinc/82/15/77/388821577.db2.gz UVVCMHIOCOCLCJ-NSHDSACASA-N 0 2 240.324 2.001 40 0 BEABLN CCOC(=O)C=C(O)c1ccc(CC)cc1 ZINC000020475438 170197219 /nfs/dbraw/zinc/19/72/19/170197219.db2.gz ACGRWZIBEZTWFS-UHFFFAOYSA-N 0 2 220.268 2.385 40 0 BEABLN CC[C@@]1(c2ccccc2)SC(=O)NC1=O ZINC000001705162 171215607 /nfs/dbraw/zinc/21/56/07/171215607.db2.gz QOJYOMSCSGVRHT-NSHDSACASA-N 0 2 221.281 2.275 40 0 BEABLN Cc1noc2c1C=C(O)c1ccccc1OC2 ZINC000001613439 342705878 /nfs/dbraw/zinc/70/58/78/342705878.db2.gz ZNASYAWUXVEESX-UHFFFAOYSA-N 0 2 229.235 2.301 40 0 BEABLN CCSc1ncnc2[nH]c(Cl)nc21 ZINC000004430226 342748067 /nfs/dbraw/zinc/74/80/67/342748067.db2.gz SJGKNYXZMWPNKE-UHFFFAOYSA-N 0 2 214.681 2.118 40 0 BEABLN CCOc1ccc([NH2+]C(C)(C)C(=O)[O-])cc1 ZINC000008702854 346681393 /nfs/dbraw/zinc/68/13/93/346681393.db2.gz CQONERSQTBKRAW-UHFFFAOYSA-N 0 2 223.272 2.360 40 0 BEABLN COC(=O)C1=C(O)c2cc3c(cc2C1)CCCC3 ZINC000006003295 384141677 /nfs/dbraw/zinc/14/16/77/384141677.db2.gz YEQUBSPQHUNXLU-ZDUSSCGKSA-N 0 2 244.290 2.093 40 0 BEABLN Cc1cn[nH]c1[C@H]1CCC[N@@H+]1Cc1ccccn1 ZINC000072357080 384210829 /nfs/dbraw/zinc/21/08/29/384210829.db2.gz HLXNNVLALVNKFG-CYBMUJFWSA-N 0 2 242.326 2.450 40 0 BEABLN Cc1cn[nH]c1[C@@H]1CCC[N@@H+]1Cc1ccccn1 ZINC000072357079 384211225 /nfs/dbraw/zinc/21/12/25/384211225.db2.gz HLXNNVLALVNKFG-ZDUSSCGKSA-N 0 2 242.326 2.450 40 0 BEABLN O=C([O-])Cn1c2cc(F)ccc2[nH+]c1C1CC1 ZINC000075974411 384262178 /nfs/dbraw/zinc/26/21/78/384262178.db2.gz BWPUICMQPAKWEW-UHFFFAOYSA-N 0 2 234.230 2.137 40 0 BEABLN O=C1CCC[C@@H]2Cc3ccccc3C(O)=C12 ZINC000068568670 385096198 /nfs/dbraw/zinc/09/61/98/385096198.db2.gz WZYCLCDDHBOWSL-MFKMUULPSA-N 0 2 214.264 2.411 40 0 BEABLN Cc1nc(C(F)(F)C(F)(F)F)c(F)c(=O)[nH]1 ZINC000017289398 385543926 /nfs/dbraw/zinc/54/39/26/385543926.db2.gz ZPAKINYKOYTUPW-UHFFFAOYSA-N 0 2 246.110 2.284 40 0 BEABLN O=C([O-])Cn1c2ccc(F)cc2[nH+]c1C1CC1 ZINC000075974412 386032309 /nfs/dbraw/zinc/03/23/09/386032309.db2.gz SKYWBKJBGBMBSP-UHFFFAOYSA-N 0 2 234.230 2.137 40 0 BEABLN O=C([O-])c1[nH+]ccn1Cc1ccc(Cl)cc1 ZINC000098214040 386583098 /nfs/dbraw/zinc/58/30/98/386583098.db2.gz MBCZWUOWSQEHNA-UHFFFAOYSA-N 0 2 236.658 2.283 40 0 BEABLN CCS(=O)(=O)C(C)=C(O)c1ccc(C)cc1 ZINC000081907142 388722517 /nfs/dbraw/zinc/72/25/17/388722517.db2.gz FWTKJJVJRMGIOD-JTQLQIEISA-N 0 2 240.324 2.001 40 0 BEABLN CC[N@@H+]1CCCc2c(C(=O)[O-])cccc21 ZINC000037654537 132344959 /nfs/dbraw/zinc/34/49/59/132344959.db2.gz FDKXBPNANDMUCI-UHFFFAOYSA-N 0 2 205.257 2.157 40 0 BEABLN CC[N@H+]1CCCc2c(C(=O)[O-])cccc21 ZINC000037654537 132344960 /nfs/dbraw/zinc/34/49/60/132344960.db2.gz FDKXBPNANDMUCI-UHFFFAOYSA-N 0 2 205.257 2.157 40 0 BEABLN CCn1cc(C(=O)O)c(=O)c2cccc(C)c21 ZINC000036720805 172156208 /nfs/dbraw/zinc/15/62/08/172156208.db2.gz UYTONSTURULJDR-UHFFFAOYSA-N 0 2 231.251 2.028 40 0 BEABLN CCn1cc(C(=O)O)c(=O)c2cc(C)ccc21 ZINC000022234591 172156856 /nfs/dbraw/zinc/15/68/56/172156856.db2.gz BXCLYVRHLWNJSJ-UHFFFAOYSA-N 0 2 231.251 2.028 40 0 BEABLN Cc1nc(-c2c(O)cc(C)oc2=O)cs1 ZINC000200235044 178193653 /nfs/dbraw/zinc/19/36/53/178193653.db2.gz PYNDDARYDOXMBC-UHFFFAOYSA-N 0 2 223.253 2.086 40 0 BEABLN CC(C)Cn1c[nH+]c2cc(C(=O)[O-])ccc21 ZINC000020557292 342990488 /nfs/dbraw/zinc/99/04/88/342990488.db2.gz PMGZJMOWYVYJAU-UHFFFAOYSA-N 0 2 218.256 2.391 40 0 BEABLN Nc1ccc([NH2+]C2CCCC2)c(C(=O)[O-])c1 ZINC000037930167 343014145 /nfs/dbraw/zinc/01/41/45/343014145.db2.gz IBUXPONNIJLYLJ-UHFFFAOYSA-N 0 2 220.272 2.322 40 0 BEABLN [NH3+]c1ccc(NC2CCCC2)c(C(=O)[O-])c1 ZINC000037930167 343014147 /nfs/dbraw/zinc/01/41/47/343014147.db2.gz IBUXPONNIJLYLJ-UHFFFAOYSA-N 0 2 220.272 2.322 40 0 BEABLN O=c1oc2cc(Br)c(O)cc2s1 ZINC000003164070 187246403 /nfs/dbraw/zinc/24/64/03/187246403.db2.gz IVGCLQMIARPHTG-UHFFFAOYSA-N 0 2 247.069 2.323 40 0 BEABLN CC(C)(C)C(=O)C=C(O)c1cccnc1 ZINC000004430794 346601702 /nfs/dbraw/zinc/60/17/02/346601702.db2.gz YEIQOAJAQVNEPU-UHFFFAOYSA-N 0 2 205.257 2.270 40 0 BEABLN CC1=NN(c2nc3ccccc3o2)C(=O)C1C ZINC000013610946 180331095 /nfs/dbraw/zinc/33/10/95/180331095.db2.gz DLWLXWCKYNELEU-UHFFFAOYSA-N 0 2 229.239 2.336 40 0 BEABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1C ZINC000013610946 180331098 /nfs/dbraw/zinc/33/10/98/180331098.db2.gz DLWLXWCKYNELEU-UHFFFAOYSA-N 0 2 229.239 2.336 40 0 BEABLN Nc1cccc(Oc2cc[nH+]c(C(=O)[O-])c2)c1 ZINC000008764118 356457375 /nfs/dbraw/zinc/45/73/75/356457375.db2.gz WYLWNLCNJUBGRL-UHFFFAOYSA-N 0 2 230.223 2.154 40 0 BEABLN S=c1[nH]cnc(S)c1Br ZINC000017302176 183315218 /nfs/dbraw/zinc/31/52/18/183315218.db2.gz GBRYMZJQXDLLFF-UHFFFAOYSA-N 0 2 223.120 2.190 40 0 BEABLN Cc1cn[nH]c1[C@@H]1CCC[N@@H+]1Cc1ccncc1 ZINC000072357067 384210685 /nfs/dbraw/zinc/21/06/85/384210685.db2.gz 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CC(C)n1c(Cn2cc[nH+]c2)ccc1C(=O)[O-] ZINC000078404695 384443400 /nfs/dbraw/zinc/44/34/00/384443400.db2.gz PQQBLDQVHXRFLN-UHFFFAOYSA-N 0 2 233.271 2.012 40 0 BEABLN Cc1cc(C)c2cc(CC(=O)[O-])ccc2[nH+]1 ZINC000082770110 384565530 /nfs/dbraw/zinc/56/55/30/384565530.db2.gz FLJRFSIWQOMGOP-UHFFFAOYSA-N 0 2 215.252 2.479 40 0 BEABLN CC(C)c1cc(O)c2c(O)cc(=O)cc-2o1 ZINC000013329060 386468228 /nfs/dbraw/zinc/46/82/28/386468228.db2.gz VGFBRVLVWZEEIJ-UHFFFAOYSA-N 0 2 220.224 2.328 40 0 biogenic BEABLN CCC(=O)c1cc(Br)c(O)cc1O ZINC000030769090 168255154 /nfs/dbraw/zinc/25/51/54/168255154.db2.gz VOFSKJVHUCIUHR-UHFFFAOYSA-N 0 2 245.072 2.453 40 0 BEABLN CC[C@H](C(=O)c1cccc(C)c1)S(C)(=O)=O ZINC000096518054 171241839 /nfs/dbraw/zinc/24/18/39/171241839.db2.gz UVVCMHIOCOCLCJ-LLVKDONJSA-N 0 2 240.324 2.001 40 0 BEABLN Cc1cc2[nH+]c(CCC(=O)[O-])n(C)c2cc1C ZINC000211871240 178301242 /nfs/dbraw/zinc/30/12/42/178301242.db2.gz RVOADYNGBJHTBO-UHFFFAOYSA-N 0 2 232.283 2.207 40 0 BEABLN 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Cc1cc(N)c([N@H+]2CCC[C@H](C(=O)[O-])C2)cc1C ZINC000256052281 370637230 /nfs/dbraw/zinc/63/72/30/370637230.db2.gz MQWIAAYKRKJCPJ-NSHDSACASA-N 0 2 248.326 2.187 40 0 BEABLN CCc1[nH]c2cc(Cl)c(C(=O)[O-])cc2[nH+]1 ZINC000225728708 371570259 /nfs/dbraw/zinc/57/02/59/371570259.db2.gz UFIBFZLFPZVSFP-UHFFFAOYSA-N 0 2 224.647 2.477 40 0 BEABLN Cc1cn[nH]c1[C@H]1CCC[N@@H+]1Cc1ccncc1 ZINC000072357068 384211736 /nfs/dbraw/zinc/21/17/36/384211736.db2.gz SRMWGQMRZATEQL-CYBMUJFWSA-N 0 2 242.326 2.450 40 0 BEABLN O=C([O-])CCC1(n2cc[nH+]c2)CCCC1 ZINC000081217836 384610036 /nfs/dbraw/zinc/61/00/36/384610036.db2.gz JVKATCZTFWUAAG-UHFFFAOYSA-N 0 2 208.261 2.017 40 0 BEABLN CC(C)CC[NH2+]c1ccc(N)cc1C(=O)[O-] ZINC000037930383 384668642 /nfs/dbraw/zinc/66/86/42/384668642.db2.gz WWHSQCUBANCZFK-UHFFFAOYSA-N 0 2 222.288 2.425 40 0 BEABLN CC(C)CCNc1ccc([NH3+])cc1C(=O)[O-] ZINC000037930383 384668647 /nfs/dbraw/zinc/66/86/47/384668647.db2.gz WWHSQCUBANCZFK-UHFFFAOYSA-N 0 2 222.288 2.425 40 0 BEABLN O=C1CCC[C@@H]2Cc3ccccc3C(O)=C12 ZINC000068568667 385096355 /nfs/dbraw/zinc/09/63/55/385096355.db2.gz WZYCLCDDHBOWSL-ZWNOBZJWSA-N 0 2 214.264 2.411 40 0 BEABLN O=c1cc(-c2ccc(Cl)cc2)nc2cc[nH]n21 ZINC000100207247 386757123 /nfs/dbraw/zinc/75/71/23/386757123.db2.gz ZVUZTSCLPLGNCN-UHFFFAOYSA-N 0 2 245.669 2.343 40 0 BEABLN O=C([C@@H]1CCCCC1=O)C(F)(F)Cl ZINC000102895924 387355905 /nfs/dbraw/zinc/35/59/05/387355905.db2.gz VVUYGRILYXZMFC-RXMQYKEDSA-N 0 2 210.607 2.146 40 0 BEABLN O=C1CCc2cc(S)ccc2N1CCF ZINC000218799755 388392092 /nfs/dbraw/zinc/39/20/92/388392092.db2.gz MHRYYXXQKZUMCF-UHFFFAOYSA-N 0 2 225.288 2.224 40 0 BEABLN CC[C@@H](C(=O)c1ccc(C)cc1)S(C)(=O)=O ZINC000096518041 388821188 /nfs/dbraw/zinc/82/11/88/388821188.db2.gz CCXVCLQAXRFYEY-NSHDSACASA-N 0 2 240.324 2.001 40 0 BEABLN CCn1c[nH+]c2cc(C(=O)[O-])c(Cl)cc21 ZINC000225727167 388842821 /nfs/dbraw/zinc/84/28/21/388842821.db2.gz UDTGQDAERJOFLY-UHFFFAOYSA-N 0 2 224.647 2.408 40 0 BEABLN CCOC(=O)C=C(O)c1ccc(OC)c(C)c1 ZINC000076818888 170197550 /nfs/dbraw/zinc/19/75/50/170197550.db2.gz ISFGZMZPNNGHQH-UHFFFAOYSA-N 0 2 236.267 2.140 40 0 BEABLN CCOC(=O)C(C)=C(O)c1ccc(OC)cc1 ZINC000085396783 170263792 /nfs/dbraw/zinc/26/37/92/170263792.db2.gz YAOWFMRQMSBZCW-SECBINFHSA-N 0 2 236.267 2.077 40 0 BEABLN Cc1ccc([C@H]2OC(=N)C(O)C2=O)cc1 ZINC000104239646 491128140 /nfs/dbraw/zinc/12/81/40/491128140.db2.gz YZCADHGHZDWTOR-SNVBAGLBSA-N 0 2 205.213 2.371 40 0 BEABLN Cc1ccc([C@H]2OC(=N)C(O)=C2O)cc1 ZINC000104239646 491128141 /nfs/dbraw/zinc/12/81/41/491128141.db2.gz YZCADHGHZDWTOR-SNVBAGLBSA-N 0 2 205.213 2.371 40 0 BEABLN CC(C)c1cc([C@H]2CCC[N@@H+]2CC(=O)[O-])no1 ZINC000012397347 342851272 /nfs/dbraw/zinc/85/12/72/342851272.db2.gz WSMZWKPHVHUSPF-SNVBAGLBSA-N 0 2 238.287 2.020 40 0 BEABLN CC(C)c1cc([C@H]2CCC[N@H+]2CC(=O)[O-])no1 ZINC000012397347 342851273 /nfs/dbraw/zinc/85/12/73/342851273.db2.gz WSMZWKPHVHUSPF-SNVBAGLBSA-N 0 2 238.287 2.020 40 0 BEABLN CCCc1[nH]c2ccc(C(=O)[O-])cc2[nH+]1 ZINC000019772715 342957042 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