smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1csc2cccc(Br)c12 ZINC000196334403 398254744 /nfs/dbraw/zinc/25/47/44/398254744.db2.gz RXHSADNMEKTKRA-UHFFFAOYSA-N 0 2 229.098 2.738 10 0 BFAELN Cc1ccc(Br)c(N)c1S ZINC000134877710 342913941 /nfs/dbraw/zinc/91/39/41/342913941.db2.gz XORBZSKSZZQABN-UHFFFAOYSA-N 0 2 218.119 2.628 10 0 BFAELN O=C([O-])c1cccc([NH+]2CCCCCC2)c1 ZINC000022688665 343140364 /nfs/dbraw/zinc/14/03/64/343140364.db2.gz QADWBVDBEKBZPX-UHFFFAOYSA-N 0 2 219.284 2.765 10 0 BFAELN Cc1[nH]n(C)c(=O)c1-c1cc(F)ccc1C ZINC000675053623 537887259 /nfs/dbraw/zinc/88/72/59/537887259.db2.gz JKHWNPXFIOGJHE-UHFFFAOYSA-N 0 2 220.247 2.549 10 0 BFAELN Cc1cnc2c(Cl)cc(Cl)c(O)c2n1 ZINC000034146606 346210001 /nfs/dbraw/zinc/21/00/01/346210001.db2.gz OFUUDQLNGMVHRO-UHFFFAOYSA-N 0 2 229.066 2.951 10 0 BFAELN O=C(c1ccc(F)cc1)c1ccc(F)cc1O ZINC000038528254 347165977 /nfs/dbraw/zinc/16/59/77/347165977.db2.gz SGQWEWMOIJVZJR-UHFFFAOYSA-N 0 2 234.201 2.901 10 0 BFAELN Cc1cnc2c(O)c(Cl)cc(Cl)c2n1 ZINC000038524768 362922850 /nfs/dbraw/zinc/92/28/50/362922850.db2.gz RLGIMRXULJIJDK-UHFFFAOYSA-N 0 2 229.066 2.951 10 0 BFAELN Cc1[nH+]c2ccc(C(=O)[O-])cc2n1CC(C)C ZINC000082546527 180089063 /nfs/dbraw/zinc/08/90/63/180089063.db2.gz RMVTUDOJGQGQKL-UHFFFAOYSA-N 0 2 232.283 2.699 10 0 BFAELN Cc1[nH+]c2cccc(C(=O)[O-])c2n1CC(C)C ZINC000083254336 180100396 /nfs/dbraw/zinc/10/03/96/180100396.db2.gz ILPOPSITPKNBLN-UHFFFAOYSA-N 0 2 232.283 2.699 10 0 BFAELN O=C([O-])N1c2ccccc2CC[C@@H]1c1c[nH+]c[nH]1 ZINC000616667322 351224059 /nfs/dbraw/zinc/22/40/59/351224059.db2.gz HVVKWDVYGQXIOR-GFCCVEGCSA-N 0 2 243.266 2.582 10 0 BFAELN O=C([O-])N1c2ccccc2CC[C@@H]1c1c[nH]c[nH+]1 ZINC000616667322 351224060 /nfs/dbraw/zinc/22/40/60/351224060.db2.gz HVVKWDVYGQXIOR-GFCCVEGCSA-N 0 2 243.266 2.582 10 0 BFAELN FC1(F)CCCC[C@H]1c1n[nH]c(=S)o1 ZINC000307238952 351729279 /nfs/dbraw/zinc/72/92/79/351729279.db2.gz ZXSXIFLNRRKLJI-YFKPBYRVSA-N 0 2 220.244 2.651 10 0 BFAELN CC(C)[N@H+](C[C@H](C)C(=O)[O-])c1ccccc1 ZINC000058846179 188302750 /nfs/dbraw/zinc/30/27/50/188302750.db2.gz OLLAFUZVGICZLC-NSHDSACASA-N 0 2 221.300 2.622 10 0 BFAELN CC(C)[N@@H+](C[C@H](C)C(=O)[O-])c1ccccc1 ZINC000058846179 188302752 /nfs/dbraw/zinc/30/27/52/188302752.db2.gz OLLAFUZVGICZLC-NSHDSACASA-N 0 2 221.300 2.622 10 0 BFAELN CCC(=O)C=C(O)c1ccc(C)c(F)c1 ZINC000087284366 538564786 /nfs/dbraw/zinc/56/47/86/538564786.db2.gz UTIXDSJUMHCHKN-UHFFFAOYSA-N 0 2 208.232 2.686 10 0 BFAELN FC(F)C1N=NC(=S)N1C1CCCC1 ZINC000685949749 538893159 /nfs/dbraw/zinc/89/31/59/538893159.db2.gz ISEWZMOYZLFXQW-UHFFFAOYSA-N 0 2 219.260 2.620 10 0 BFAELN O=Cc1c(O)c(N=O)cc2ccccc21 ZINC000584625055 358293938 /nfs/dbraw/zinc/29/39/38/358293938.db2.gz BTXNQJFPTMTKKE-UHFFFAOYSA-N 0 2 201.181 2.756 10 0 BFAELN O=C([O-])CCc1cn(CCC2=CCCCC2)c[nH+]1 ZINC000098128403 182454997 /nfs/dbraw/zinc/45/49/97/182454997.db2.gz SLHZSFDQMYKAJT-UHFFFAOYSA-N 0 2 248.326 2.791 10 0 BFAELN CCCCn1c(C)[nH+]c2ccc(C(=O)[O-])cc21 ZINC000082546528 169034128 /nfs/dbraw/zinc/03/41/28/169034128.db2.gz DCVHYJLJASMILD-UHFFFAOYSA-N 0 2 232.283 2.843 10 0 BFAELN O=c1cc(C(F)(F)F)[nH]c(C(F)(F)F)c1 ZINC000032202116 183257697 /nfs/dbraw/zinc/25/76/97/183257697.db2.gz LISDCCRNXLFXDB-UHFFFAOYSA-N 0 2 231.095 2.825 10 0 BFAELN S=c1[nH]nc(C[C@H]2C[C@@H]3CC[C@H]2C3)o1 ZINC000026513909 183314648 /nfs/dbraw/zinc/31/46/48/183314648.db2.gz HZOJFFWETFQUMQ-GJMOJQLCSA-N 0 2 210.302 2.711 10 0 BFAELN CNc1ccc2nc(C)sc2c1S ZINC000045237729 384382711 /nfs/dbraw/zinc/38/27/11/384382711.db2.gz GEMISALFYCNADJ-UHFFFAOYSA-N 0 2 210.327 2.935 10 0 BFAELN O=c1[nH][nH]c(CC2CCCC2)c1Br ZINC000575601041 385266249 /nfs/dbraw/zinc/26/62/49/385266249.db2.gz HHNAIXLXAUOOFR-UHFFFAOYSA-N 0 2 245.120 2.611 10 0 BFAELN CCOC(=O)Cc1c(C)c(S)ccc1F ZINC000575701189 387405600 /nfs/dbraw/zinc/40/56/00/387405600.db2.gz KOAZTFSZWYWCEF-UHFFFAOYSA-N 0 2 228.288 2.528 10 0 BFAELN Cc1ccc(C(=O)[O-])c(Nc2ccccc2)[nH+]1 ZINC000001513515 388586191 /nfs/dbraw/zinc/58/61/91/388586191.db2.gz RXARQPJWGRWGDI-UHFFFAOYSA-N 0 2 228.251 2.832 10 0 BFAELN CC1=NN(c2c(C)cc(C)cc2C)C(=O)[C@@H]1C ZINC000103712041 168133602 /nfs/dbraw/zinc/13/36/02/168133602.db2.gz JVKAHWIOPRFDRU-LLVKDONJSA-N 0 2 230.311 2.970 10 0 BFAELN CCc1[nH+]c2cc(C)c(C)cc2n1CCC(=O)[O-] ZINC000051848339 172010248 /nfs/dbraw/zinc/01/02/48/172010248.db2.gz NYBRHAQBQOIUQJ-UHFFFAOYSA-N 0 2 246.310 2.690 10 0 BFAELN CCc1[nH+]c2ccccc2n1CCCCC(=O)[O-] ZINC000057867327 172014062 /nfs/dbraw/zinc/01/40/62/172014062.db2.gz YUWCKLURALWYOO-UHFFFAOYSA-N 0 2 246.310 2.854 10 0 BFAELN COc1ccccc1C(O)=CC(=O)C(C)(C)C ZINC000020375607 175316224 /nfs/dbraw/zinc/31/62/24/175316224.db2.gz BIPPUUZYULAPJO-UHFFFAOYSA-N 0 2 234.295 2.883 10 0 BFAELN C[C@@H]1CCC[C@@H](N(C)c2cccc(C(=O)[O-])[nH+]2)C1 ZINC000051043640 176121044 /nfs/dbraw/zinc/12/10/44/176121044.db2.gz PHLJOBZJDKDTRW-GHMZBOCLSA-N 0 2 248.326 2.795 10 0 BFAELN C[C@H]1CCC[N@@H+]1[C@@H](C[NH3+])c1ccc(Cl)cc1 ZINC000037910472 177111979 /nfs/dbraw/zinc/11/19/79/177111979.db2.gz GDUIIIDYQNRFDQ-GWCFXTLKSA-N 0 2 238.762 2.824 10 0 BFAELN Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2C(C)C ZINC000020131694 526215501 /nfs/dbraw/zinc/21/55/01/526215501.db2.gz SIRQZFPUAQGHAR-UHFFFAOYSA-N 0 2 245.278 2.589 10 0 BFAELN Cc1[nH]n(C)c(=O)c1-c1ccc(Cl)s1 ZINC000675053792 566415421 /nfs/dbraw/zinc/41/54/21/566415421.db2.gz LJPWPBCLEACGGS-UHFFFAOYSA-N 0 2 228.704 2.816 10 0 BFAELN CCCC[N@H+](CCC(=O)[O-])c1ccccc1 ZINC000037474241 343144457 /nfs/dbraw/zinc/14/44/57/343144457.db2.gz NDCRKXREUPOFEQ-UHFFFAOYSA-N 0 2 221.300 2.768 10 0 BFAELN CCCC[N@@H+](CCC(=O)[O-])c1ccccc1 ZINC000037474241 343144459 /nfs/dbraw/zinc/14/44/59/343144459.db2.gz NDCRKXREUPOFEQ-UHFFFAOYSA-N 0 2 221.300 2.768 10 0 BFAELN Cc1ccc(OCc2n[nH]c(=S)o2)c(C)c1 ZINC000064871807 187274154 /nfs/dbraw/zinc/27/41/54/187274154.db2.gz HKIBWXBWDNCIRV-UHFFFAOYSA-N 0 2 236.296 2.554 10 0 BFAELN O=c1[nH][nH]c(C2CCCC2)c1Br ZINC000127232047 344057236 /nfs/dbraw/zinc/05/72/36/344057236.db2.gz KUXZIAOLALCEFQ-UHFFFAOYSA-N 0 2 231.093 2.535 10 0 BFAELN C[C@@H]1CC[C@H](C)[C@@H](n2c[nH+]c(C(=O)[O-])c2)C1 ZINC000669374225 537951088 /nfs/dbraw/zinc/95/10/88/537951088.db2.gz CKIZGNSSKDBXOC-YWVKMMECSA-N 0 2 222.288 2.579 10 0 BFAELN Cc1[nH+]c2c(cccc2C(=O)[O-])n1C(C)C ZINC000083254273 180062104 /nfs/dbraw/zinc/06/21/04/180062104.db2.gz YJXZANQAPHRPEC-UHFFFAOYSA-N 0 2 218.256 2.624 10 0 BFAELN Cc1[nH+]c2ccc(C(=O)[O-])cc2n1C(C)C ZINC000082536585 180089554 /nfs/dbraw/zinc/08/95/54/180089554.db2.gz DHTXPPCLDDGVGD-UHFFFAOYSA-N 0 2 218.256 2.624 10 0 BFAELN Cc1cc(C(O)=CC(=O)C2CCC2)cs1 ZINC000725258402 538074952 /nfs/dbraw/zinc/07/49/52/538074952.db2.gz OEQQJZIPJKQHDB-UHFFFAOYSA-N 0 2 222.309 2.999 10 0 BFAELN O=C(C=C(O)c1cccs1)C1CCC1 ZINC000725258372 538075373 /nfs/dbraw/zinc/07/53/73/538075373.db2.gz IQAHKIDKKGJUPQ-UHFFFAOYSA-N 0 2 208.282 2.690 10 0 BFAELN Cc1cc([C@H](C)[C@H](C)C(=O)[O-])c[nH+]c1C ZINC000307340711 352078993 /nfs/dbraw/zinc/07/89/93/352078993.db2.gz YCYCLFFJSDNTJZ-BDAKNGLRSA-N 0 2 207.273 2.523 10 0 BFAELN Cc1cc([C@@H](C)[C@@H](C)C(=O)[O-])c[nH+]c1C ZINC000307340712 352079016 /nfs/dbraw/zinc/07/90/16/352079016.db2.gz YCYCLFFJSDNTJZ-DTWKUNHWSA-N 0 2 207.273 2.523 10 0 BFAELN CC(=O)c1cc(O)c(Cl)c(Cl)c1 ZINC000306699064 353036308 /nfs/dbraw/zinc/03/63/08/353036308.db2.gz HSIKEIPDSICMLA-UHFFFAOYSA-N 0 2 205.040 2.902 10 0 BFAELN COC(=O)C=C(O)c1c(C)c(C)cc(C)c1C ZINC000041262678 374126045 /nfs/dbraw/zinc/12/60/45/374126045.db2.gz OTQANNKVEBIWBR-UHFFFAOYSA-N 0 2 234.295 2.666 10 0 BFAELN Cc1cc(C)c2cc[nH+]c(C(=O)[O-])c2c1C ZINC000521401051 386451148 /nfs/dbraw/zinc/45/11/48/386451148.db2.gz JXBWDEDEUXAWHB-UHFFFAOYSA-N 0 2 215.252 2.858 10 0 BFAELN CC(=O)c1ccc(O)c(F)c1C(F)(F)F ZINC000575703756 387400674 /nfs/dbraw/zinc/40/06/74/387400674.db2.gz IVSPSMOCBXSDPR-UHFFFAOYSA-N 0 2 222.137 2.753 10 0 BFAELN CCOc1cc(S)cc(C#N)c1CC ZINC000575643073 387866814 /nfs/dbraw/zinc/86/68/14/387866814.db2.gz LWTWJXMCLBZHAK-UHFFFAOYSA-N 0 2 207.298 2.808 10 0 BFAELN C[C@H]1CCC[C@H](C)N1c1[nH+]cccc1C(=O)[O-] ZINC000019845320 132327938 /nfs/dbraw/zinc/32/79/38/132327938.db2.gz XSTXLIBIXRVMDT-UWVGGRQHSA-N 0 2 234.299 2.547 10 0 BFAELN C[N@H+](Cc1ccco1)[C@@H](C(=O)[O-])c1ccccc1 ZINC000032101991 172891166 /nfs/dbraw/zinc/89/11/66/172891166.db2.gz QYSDBUCGTILWKO-CYBMUJFWSA-N 0 2 245.278 2.537 10 0 BFAELN C[N@@H+](Cc1ccco1)[C@@H](C(=O)[O-])c1ccccc1 ZINC000032101991 172891168 /nfs/dbraw/zinc/89/11/68/172891168.db2.gz QYSDBUCGTILWKO-CYBMUJFWSA-N 0 2 245.278 2.537 10 0 BFAELN COC(=O)C(C)=C(O)c1ccc(C(C)C)cc1 ZINC000034457765 173666186 /nfs/dbraw/zinc/66/61/86/173666186.db2.gz SFOUHPCWPJGROY-JTQLQIEISA-N 0 2 234.295 2.802 10 0 BFAELN C[C@@H]1CCC[C@@H](N(C)c2[nH+]cccc2C(=O)[O-])C1 ZINC000042240360 176120314 /nfs/dbraw/zinc/12/03/14/176120314.db2.gz UVLJASRNBMFLEB-GHMZBOCLSA-N 0 2 248.326 2.795 10 0 BFAELN CC(C(=O)C1CC1)=C(O)c1ccsc1 ZINC000382079633 582696513 /nfs/dbraw/zinc/69/65/13/582696513.db2.gz DXWZBUHYDVQMQA-ZETCQYMHSA-N 0 2 208.282 2.546 10 0 BFAELN CCCC(=O)C1=C(O)c2ccsc2CC1 ZINC000108287554 583582409 /nfs/dbraw/zinc/58/24/09/583582409.db2.gz VLVZXAODACDNAL-QMMMGPOBSA-N 0 2 222.309 2.862 10 0 BFAELN CC[C@@H](C)c1cn2ccc(C(=O)[O-])cc2[nH+]1 ZINC000070656122 643057485 /nfs/dbraw/zinc/05/74/85/643057485.db2.gz NCPZHSXDUWUQGW-MRVPVSSYSA-N 0 2 218.256 2.546 10 0 BFAELN Cc1cc(Oc2ccccc2C(=O)[O-])cc[nH+]1 ZINC000082295873 178215703 /nfs/dbraw/zinc/21/57/03/178215703.db2.gz MDNWGFZREBHGOA-UHFFFAOYSA-N 0 2 229.235 2.881 10 0 BFAELN S=C1N=NC(Cc2cccc(Cl)c2)O1 ZINC000052945156 343641996 /nfs/dbraw/zinc/64/19/96/343641996.db2.gz AKJBZEYOMMWUPS-UHFFFAOYSA-N 0 2 226.688 2.603 10 0 BFAELN S=c1[nH]nc(Cc2cccc(Cl)c2)o1 ZINC000052945156 343641997 /nfs/dbraw/zinc/64/19/97/343641997.db2.gz AKJBZEYOMMWUPS-UHFFFAOYSA-N 0 2 226.688 2.603 10 0 BFAELN Cc1[nH+]c(Nc2ccccc2)c(C(=O)[O-])cc1O ZINC000039369293 187268476 /nfs/dbraw/zinc/26/84/76/187268476.db2.gz OKHCWIUBXKZNHT-UHFFFAOYSA-N 0 2 244.250 2.537 10 0 BFAELN O=C(Cc1c(F)cccc1F)C(F)(F)Cl ZINC000166650284 344950550 /nfs/dbraw/zinc/95/05/50/344950550.db2.gz QIFQNJWVSFVAEL-UHFFFAOYSA-N 0 2 240.583 2.908 10 0 BFAELN C[C@@H]1CC[C@@H](C)[C@H](n2c[nH+]c(C(=O)[O-])c2)C1 ZINC000669374222 537951041 /nfs/dbraw/zinc/95/10/41/537951041.db2.gz CKIZGNSSKDBXOC-FXPVBKGRSA-N 0 2 222.288 2.579 10 0 BFAELN Cc1[nH]n(C)c(=O)c1-c1ccc(Cl)cc1F ZINC000675054833 537976847 /nfs/dbraw/zinc/97/68/47/537976847.db2.gz UUMMUOLYRUFFIS-UHFFFAOYSA-N 0 2 240.665 2.894 10 0 BFAELN CC(C)(C)c1nc2cc(C(F)F)cc(O)n2n1 ZINC000725242940 537989572 /nfs/dbraw/zinc/98/95/72/537989572.db2.gz BNYVGRPVHWUGHE-UHFFFAOYSA-N 0 2 241.241 2.670 10 0 BFAELN Cc1ccccc1N(C)c1cc[nH+]c(C(=O)[O-])c1 ZINC000049990943 179294111 /nfs/dbraw/zinc/29/41/11/179294111.db2.gz IWTIIDVMJFVBJC-UHFFFAOYSA-N 0 2 242.278 2.856 10 0 BFAELN Cc1cc([C@@H](C)[C@H](C)C(=O)[O-])c[nH+]c1C ZINC000307340713 352078693 /nfs/dbraw/zinc/07/86/93/352078693.db2.gz YCYCLFFJSDNTJZ-IUCAKERBSA-N 0 2 207.273 2.523 10 0 BFAELN O=c1ccn(-c2cccc(C(F)(F)F)c2)[nH]1 ZINC000014985510 363371736 /nfs/dbraw/zinc/37/17/36/363371736.db2.gz QPLDBIVFQXHXMD-UHFFFAOYSA-N 0 2 228.173 2.597 10 0 BFAELN S=C1N=NC(CC2CCCCCC2)O1 ZINC000168424166 355806303 /nfs/dbraw/zinc/80/63/03/355806303.db2.gz CJEFAPJJTPYAFT-UHFFFAOYSA-N 0 2 212.318 2.871 10 0 BFAELN S=c1[nH]nc(CC2CCCCCC2)o1 ZINC000168424166 355806306 /nfs/dbraw/zinc/80/63/06/355806306.db2.gz CJEFAPJJTPYAFT-UHFFFAOYSA-N 0 2 212.318 2.871 10 0 BFAELN O=C(c1ccc(F)cc1)c1c(O)cccc1F ZINC000584608014 358268659 /nfs/dbraw/zinc/26/86/59/358268659.db2.gz CDGTVZUTEHJYDG-UHFFFAOYSA-N 0 2 234.201 2.901 10 0 BFAELN c1csc(Nc2nc(-c3cn[nH]c3)cs2)n1 ZINC000113681567 370453407 /nfs/dbraw/zinc/45/34/07/370453407.db2.gz HLACVIVJGOFWKJ-UHFFFAOYSA-N 0 2 249.324 2.733 10 0 BFAELN CCCCc1noc(-c2ccc(F)cc2O)n1 ZINC000230697704 169029209 /nfs/dbraw/zinc/02/92/09/169029209.db2.gz BAHIZPKHPGBJFH-UHFFFAOYSA-N 0 2 236.246 2.924 10 0 BFAELN O=c1[nH][nH]c(-c2ccccn2)c1-c1ccccc1 ZINC000031776973 183305781 /nfs/dbraw/zinc/30/57/81/183305781.db2.gz PYPSBEQXBQSNKX-UHFFFAOYSA-N 0 2 237.262 2.844 10 0 BFAELN O=C1CNC(c2cccc(Br)c2)=N1 ZINC000105879917 183305023 /nfs/dbraw/zinc/30/50/23/183305023.db2.gz BGPDJPYADCCCEY-UHFFFAOYSA-N 0 2 239.072 2.545 10 0 BFAELN CCCOc1ccc([NH2+]C[C@@H](C)C(=O)[O-])cc1 ZINC000051785917 169319853 /nfs/dbraw/zinc/31/98/53/169319853.db2.gz CBIHMPYDBFUHJJ-SNVBAGLBSA-N 0 2 237.299 2.608 10 0 BFAELN CCOC(=O)Cc1cc(S)c(C)cc1F ZINC000575701598 384749340 /nfs/dbraw/zinc/74/93/40/384749340.db2.gz QUCWBFDBURUNRH-UHFFFAOYSA-N 0 2 228.288 2.528 10 0 BFAELN COC(=O)c1cc2ccccc2cc1S ZINC000034164899 385272346 /nfs/dbraw/zinc/27/23/46/385272346.db2.gz ZEYDEXZUPUFHRA-UHFFFAOYSA-N 0 2 218.277 2.915 10 0 BFAELN Cc1ccc([N@@H+]2CCCC[C@@H]2CC(=O)[O-])cc1 ZINC000259097173 385635254 /nfs/dbraw/zinc/63/52/54/385635254.db2.gz ADCSBPNQRPLYMU-CYBMUJFWSA-N 0 2 233.311 2.829 10 0 BFAELN Cc1ccc([N@H+]2CCCC[C@@H]2CC(=O)[O-])cc1 ZINC000259097173 385635260 /nfs/dbraw/zinc/63/52/60/385635260.db2.gz ADCSBPNQRPLYMU-CYBMUJFWSA-N 0 2 233.311 2.829 10 0 BFAELN CCOC(=O)Cc1ccc(F)c(C)c1S ZINC000575701939 387407225 /nfs/dbraw/zinc/40/72/25/387407225.db2.gz XVWRJSQAQXBPLZ-UHFFFAOYSA-N 0 2 228.288 2.528 10 0 BFAELN CC(=O)c1cc(C(F)(F)F)c(O)cc1F ZINC000575705265 387408420 /nfs/dbraw/zinc/40/84/20/387408420.db2.gz VJKQXUCWJHYSOY-UHFFFAOYSA-N 0 2 222.137 2.753 10 0 BFAELN CCOc1cc(C#N)cc(S)c1CC ZINC000575644542 387872735 /nfs/dbraw/zinc/87/27/35/387872735.db2.gz YOUGUBLCXGQQCC-UHFFFAOYSA-N 0 2 207.298 2.808 10 0 BFAELN C[C@H]1CCC[C@H](C)N1c1ccc(C(=O)[O-])c[nH+]1 ZINC000019845317 132327826 /nfs/dbraw/zinc/32/78/26/132327826.db2.gz CJRPDVJPDKWOIN-UWVGGRQHSA-N 0 2 234.299 2.547 10 0 BFAELN CC[C@H](C)[C@H](C)[NH2+]c1ccc(N)cc1C(=O)[O-] ZINC000058751639 171390984 /nfs/dbraw/zinc/39/09/84/171390984.db2.gz PTAKTJLCTSYQNF-IUCAKERBSA-N 0 2 236.315 2.814 10 0 BFAELN CC[C@H](C)[C@H](C)Nc1ccc([NH3+])cc1C(=O)[O-] ZINC000058751639 171390985 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176140974 /nfs/dbraw/zinc/14/09/74/176140974.db2.gz PHLJOBZJDKDTRW-MNOVXSKESA-N 0 2 248.326 2.795 10 0 BFAELN CC[C@@](C)(C[N@@H+]1CCCc2ccccc21)C(=O)[O-] ZINC000060359364 535979422 /nfs/dbraw/zinc/97/94/22/535979422.db2.gz NMIOVRPLQCHUCK-HNNXBMFYSA-N 0 2 247.338 2.940 10 0 BFAELN CC[C@@](C)(C[N@H+]1CCCc2ccccc21)C(=O)[O-] ZINC000060359364 535979424 /nfs/dbraw/zinc/97/94/24/535979424.db2.gz NMIOVRPLQCHUCK-HNNXBMFYSA-N 0 2 247.338 2.940 10 0 BFAELN O=C(c1ccccc1)c1cc(F)c(O)c(F)c1 ZINC000130163902 591445744 /nfs/dbraw/zinc/44/57/44/591445744.db2.gz DSQJUQJMHPMQES-UHFFFAOYSA-N 0 2 234.201 2.901 10 0 BFAELN CCC(F)(F)C[NH2+]Cc1cc(C(=O)[O-])cs1 ZINC000697633459 976855413 /nfs/dbraw/zinc/85/54/13/976855413.db2.gz IKWPBEIQVGJSNN-UHFFFAOYSA-N 0 2 249.282 2.581 10 0 BFAELN Cc1cc(S)c(N)cc1Br ZINC000082728886 178216805 /nfs/dbraw/zinc/21/68/05/178216805.db2.gz KDRRXXUSVCLINS-UHFFFAOYSA-N 0 2 218.119 2.628 10 0 BFAELN COC(=O)C=C(O)c1ccc(C(C)C)cc1 ZINC000041233813 342984176 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348224787 /nfs/dbraw/zinc/22/47/87/348224787.db2.gz NONALZJWTAXJQB-UHFFFAOYSA-N 0 2 246.247 2.506 10 0 BFAELN Cc1[nH+]c2cc(C(=O)[O-])ccc2n1C(C)C ZINC000020159665 180075322 /nfs/dbraw/zinc/07/53/22/180075322.db2.gz XOOKASAAZLGPJR-UHFFFAOYSA-N 0 2 218.256 2.624 10 0 BFAELN O=C([O-])N1c2ccccc2CC[C@@H]1c1[nH]cc[nH+]1 ZINC000616667402 351224082 /nfs/dbraw/zinc/22/40/82/351224082.db2.gz KSILFXJZKVJQGV-LLVKDONJSA-N 0 2 243.266 2.582 10 0 BFAELN CC(C)(C)c1[nH]c2ccc(C(=O)[O-])cc2[nH+]1 ZINC000019772718 188003664 /nfs/dbraw/zinc/00/36/64/188003664.db2.gz SCTPJWPZVLTVRN-UHFFFAOYSA-N 0 2 218.256 2.559 10 0 BFAELN S=C1N=NC(Cc2ccccc2Cl)O1 ZINC000026513069 357162807 /nfs/dbraw/zinc/16/28/07/357162807.db2.gz SMJGLLKLGSGGGI-UHFFFAOYSA-N 0 2 226.688 2.603 10 0 BFAELN S=c1[nH]nc(Cc2ccccc2Cl)o1 ZINC000026513069 357162810 /nfs/dbraw/zinc/16/28/10/357162810.db2.gz SMJGLLKLGSGGGI-UHFFFAOYSA-N 0 2 226.688 2.603 10 0 BFAELN CCCC(=O)c1c(F)cc(O)cc1F ZINC000584644634 358329912 /nfs/dbraw/zinc/32/99/12/358329912.db2.gz MUGNFUIFHYMCCJ-UHFFFAOYSA-N 0 2 200.184 2.653 10 0 BFAELN O=C(NCc1ccsc1Cl)C(F)(F)F ZINC000306244866 359433188 /nfs/dbraw/zinc/43/31/88/359433188.db2.gz UOMZSJAVCPOYSK-UHFFFAOYSA-N 0 2 243.637 2.580 10 0 BFAELN CC[C@@H](C)NC(=O)c1ccccc1S ZINC000218019624 372047141 /nfs/dbraw/zinc/04/71/41/372047141.db2.gz YTBUJIXSDIVZRB-MRVPVSSYSA-N 0 2 209.314 2.504 10 0 BFAELN C[C@@H](CC(=O)[O-])n1cc[nH+]c1-c1ccccc1 ZINC000040228281 373125243 /nfs/dbraw/zinc/12/52/43/373125243.db2.gz LMMVMLAWIMUMFX-JTQLQIEISA-N 0 2 230.267 2.586 10 0 BFAELN O=C(NC1CC1)c1ccc(Cl)c(Cl)c1O ZINC000106454505 182099908 /nfs/dbraw/zinc/09/99/08/182099908.db2.gz HAVZREYJRHVFHI-UHFFFAOYSA-N 0 2 246.093 2.591 10 0 BFAELN O=C([O-])CC[NH2+]c1ccc(OC2CCCC2)cc1 ZINC000107294117 182447929 /nfs/dbraw/zinc/44/79/29/182447929.db2.gz ARZXQOKWQIRYSI-UHFFFAOYSA-N 0 2 249.310 2.895 10 0 BFAELN CCCCc1[nH]c2ccc(C(=O)[O-])cc2[nH+]1 ZINC000019772724 169028030 /nfs/dbraw/zinc/02/80/30/169028030.db2.gz 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10 0 BFAELN Cc1ccc([N@H+]2CCCC[C@H]2CC(=O)[O-])cc1 ZINC000259097177 385634709 /nfs/dbraw/zinc/63/47/09/385634709.db2.gz ADCSBPNQRPLYMU-ZDUSSCGKSA-N 0 2 233.311 2.829 10 0 BFAELN O=C1CCCCCN1Cc1ccc(S)cc1 ZINC000164046705 386576436 /nfs/dbraw/zinc/57/64/36/386576436.db2.gz LQZJWEFOIBZAOE-UHFFFAOYSA-N 0 2 235.352 2.878 10 0 BFAELN CCOc1c(C#N)ccc(S)c1CC ZINC000575644024 386582687 /nfs/dbraw/zinc/58/26/87/386582687.db2.gz UXIJLJWPEFYINL-UHFFFAOYSA-N 0 2 207.298 2.808 10 0 BFAELN CCCCCc1[nH][nH]c(=O)c1Br ZINC000575600992 387362424 /nfs/dbraw/zinc/36/24/24/387362424.db2.gz CPKVCQMILQFPRQ-UHFFFAOYSA-N 0 2 233.109 2.611 10 0 BFAELN CCOc1cc(S)c(CC)cc1C#N ZINC000575643130 387866356 /nfs/dbraw/zinc/86/63/56/387866356.db2.gz NGHKCWKSZNVABN-UHFFFAOYSA-N 0 2 207.298 2.808 10 0 BFAELN CC(C)Oc1ccc([NH2+]C[C@@H](C)C(=O)[O-])cc1 ZINC000035758415 167296568 /nfs/dbraw/zinc/29/65/68/167296568.db2.gz MFRGOUXQHZGQCW-SNVBAGLBSA-N 0 2 237.299 2.606 10 0 BFAELN CC1CCC(Nc2ccc(C(=O)[O-])c[nH+]2)CC1 ZINC000019845286 168165385 /nfs/dbraw/zinc/16/53/85/168165385.db2.gz SADSUXBOXCKNPW-UHFFFAOYSA-N 0 2 234.299 2.770 10 0 BFAELN CC[C@H](C)[C@@H](C)[NH2+]c1ccc(N)cc1C(=O)[O-] ZINC000058751632 171367508 /nfs/dbraw/zinc/36/75/08/171367508.db2.gz PTAKTJLCTSYQNF-DTWKUNHWSA-N 0 2 236.315 2.814 10 0 BFAELN CC[C@H](C)[C@@H](C)Nc1ccc([NH3+])cc1C(=O)[O-] ZINC000058751632 171367509 /nfs/dbraw/zinc/36/75/09/171367509.db2.gz PTAKTJLCTSYQNF-DTWKUNHWSA-N 0 2 236.315 2.814 10 0 BFAELN CCc1[nH+]c2ccc(C(=O)[O-])cc2n1C(C)C ZINC000082546533 172011415 /nfs/dbraw/zinc/01/14/15/172011415.db2.gz PXUROUUKTQFNLK-UHFFFAOYSA-N 0 2 232.283 2.878 10 0 BFAELN CN(Cc1ccsc1)C(=O)c1ccc(O)cc1 ZINC000035123719 172909050 /nfs/dbraw/zinc/90/90/50/172909050.db2.gz VWMJJSKWBSZFDN-UHFFFAOYSA-N 0 2 247.319 2.726 10 0 BFAELN COc1ccc2cc(C=O)c(=S)[nH]c2c1 ZINC000090548225 175224421 /nfs/dbraw/zinc/22/44/21/175224421.db2.gz NAQOIAVZTLYCGV-UHFFFAOYSA-N 0 2 219.265 2.718 10 0 BFAELN COc1cccc(C(O)=CC(=O)C(C)(C)C)c1 ZINC000020375595 175242867 /nfs/dbraw/zinc/24/28/67/175242867.db2.gz KQMYCCNPYWJJAG-UHFFFAOYSA-N 0 2 234.295 2.883 10 0 BFAELN C[C@H](O)c1cc(Cl)c(O)c(Cl)c1 ZINC000083159234 177016755 /nfs/dbraw/zinc/01/67/55/177016755.db2.gz UYJPHHYLHZBQQT-BYPYZUCNSA-N 0 2 207.056 2.752 10 0 BFAELN CCC(C)(C)[C@H]1CCc2o[nH]c(=O)c2C1 ZINC000536949484 323951376 /nfs/dbraw/zinc/95/13/76/323951376.db2.gz BESSJXUYQDBTOB-QMMMGPOBSA-N 0 2 209.289 2.921 10 0 BFAELN CC(C(=O)C(C)C)=C(O)c1ccsc1 ZINC000382109379 582696809 /nfs/dbraw/zinc/69/68/09/582696809.db2.gz KOAJNZXVBHKDHY-MRVPVSSYSA-N 0 2 210.298 2.792 10 0 BFAELN CCCC(=O)C=C(O)c1csc(C)c1 ZINC000394430497 582972331 /nfs/dbraw/zinc/97/23/31/582972331.db2.gz DUEJRJWJKXFDDQ-UHFFFAOYSA-N 0 2 210.298 2.999 10 0 BFAELN Cc1cc([NH2+]CCC(=O)[O-])ccc1OC(C)C ZINC000107291026 178157616 /nfs/dbraw/zinc/15/76/16/178157616.db2.gz POXQXOWDHFJMEQ-UHFFFAOYSA-N 0 2 237.299 2.669 10 0 BFAELN Cc1cc2[nH+]cn([C@H](C(=O)[O-])C(C)C)c2cc1C ZINC000019409089 178304890 /nfs/dbraw/zinc/30/48/90/178304890.db2.gz UQPMRDFELGRERC-ZDUSSCGKSA-N 0 2 246.310 2.935 10 0 BFAELN Cc1ccc(-c2c[nH+]c(N)c(C(=O)[O-])c2)c(C)c1 ZINC000065347259 178328976 /nfs/dbraw/zinc/32/89/76/178328976.db2.gz ZPOTVYSTSCGBOG-UHFFFAOYSA-N 0 2 242.278 2.646 10 0 BFAELN O=CCC(=O)c1cc(Br)ccc1F ZINC000379340857 342945454 /nfs/dbraw/zinc/94/54/54/342945454.db2.gz IFNUYDQPBHCCIG-ARJAWSKDSA-N 0 2 245.047 2.843 10 0 BFAELN COCOc1ccc(C2CC2)cc1S ZINC000118108756 343039944 /nfs/dbraw/zinc/03/99/44/343039944.db2.gz UEHCOZQUSPJNRV-UHFFFAOYSA-N 0 2 210.298 2.835 10 0 BFAELN CCc1cc(C=O)cc(Br)c1O ZINC000039102829 343384328 /nfs/dbraw/zinc/38/43/28/343384328.db2.gz NUJVYNCHMMVKBG-UHFFFAOYSA-N 0 2 229.073 2.530 10 0 BFAELN O=[N+]([O-])c1cc(Cl)cc(O)c1Cl ZINC000140548636 343401323 /nfs/dbraw/zinc/40/13/23/343401323.db2.gz ATRKJHNLHQGMET-UHFFFAOYSA-N 0 2 208.000 2.607 10 0 BFAELN Sc1cnc2sc3ccccc3n12 ZINC000039124755 187262911 /nfs/dbraw/zinc/26/29/11/187262911.db2.gz ISNANDCYNWBNQE-UHFFFAOYSA-N 0 2 206.295 2.838 10 0 BFAELN Cc1[nH+]c2cccc(C(=O)[O-])c2n1C(C)(C)C ZINC000075972744 180100038 /nfs/dbraw/zinc/10/00/38/180100038.db2.gz IVYUFFQITJUIHN-UHFFFAOYSA-N 0 2 232.283 2.798 10 0 BFAELN Cc1cc(N)c(S)c(C)c1Br ZINC000232058297 351605919 /nfs/dbraw/zinc/60/59/19/351605919.db2.gz VOPJNBSSNSIMFF-UHFFFAOYSA-N 0 2 232.146 2.937 10 0 BFAELN Cc1[nH+]c(C2CCCC2)ccc1C(=O)[O-] ZINC000160974304 359605059 /nfs/dbraw/zinc/60/50/59/359605059.db2.gz PJJGUTCJPLCJEK-UHFFFAOYSA-N 0 2 205.257 2.746 10 0 BFAELN CC(C)(C)c1[nH]c2cccc(C(=O)[O-])c2[nH+]1 ZINC000062136955 385159986 /nfs/dbraw/zinc/15/99/86/385159986.db2.gz LODYLBLQVAFMHM-UHFFFAOYSA-N 0 2 218.256 2.559 10 0 BFAELN CC(C)(C)c1[nH]c2c(cccc2C(=O)[O-])[nH+]1 ZINC000062136955 385159988 /nfs/dbraw/zinc/15/99/88/385159988.db2.gz LODYLBLQVAFMHM-UHFFFAOYSA-N 0 2 218.256 2.559 10 0 BFAELN CC(C)(C)NC(=O)c1cccc(S)c1 ZINC000232492730 385872401 /nfs/dbraw/zinc/87/24/01/385872401.db2.gz UYSYQRPYTHJOMK-UHFFFAOYSA-N 0 2 209.314 2.504 10 0 BFAELN CCC(C)(C)[C@@H]1CCc2o[nH]c(=O)c2C1 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Cc1cc(C)c(N)c(-c2ccc(C(=O)[O-])cc2)[nH+]1 ZINC000034924632 351347101 /nfs/dbraw/zinc/34/71/01/351347101.db2.gz QDKRVXSTYCUDFM-UHFFFAOYSA-N 0 2 242.278 2.646 10 0 BFAELN ON=Cc1c(O)ccc(Cl)c1Cl ZINC000383697110 355100953 /nfs/dbraw/zinc/10/09/53/355100953.db2.gz FOCIBZWLUMOQDD-UHFFFAOYSA-N 0 2 206.028 2.507 10 0 BFAELN CC(=O)C1=C(O)c2ccccc2[C@H](C)C1 ZINC000138418419 360686279 /nfs/dbraw/zinc/68/62/79/360686279.db2.gz XVQHTXQNUZPEQR-PELKAZGASA-N 0 2 202.253 2.582 10 0 BFAELN Cc1[nH]n(C)c(=O)c1-c1cccc(Cl)c1F ZINC000675053984 541433186 /nfs/dbraw/zinc/43/31/86/541433186.db2.gz MDPJLBRSCZUTEB-UHFFFAOYSA-N 0 2 240.665 2.894 10 0 BFAELN Cc1sc2[nH+]c(C)c(C(=O)[O-])c(N)c2c1C ZINC000008548675 372756419 /nfs/dbraw/zinc/75/64/19/372756419.db2.gz OEYJEQDPWMZKNV-UHFFFAOYSA-N 0 2 236.296 2.502 10 0 BFAELN O=C([O-])c1ccc(NCc2ccc(F)cc2)[nH+]c1 ZINC000019845076 182569438 /nfs/dbraw/zinc/56/94/38/182569438.db2.gz YGTYKEJHILHPTP-UHFFFAOYSA-N 0 2 246.241 2.531 10 0 BFAELN Oc1cc2[nH]nc(Cc3ccccc3)c2c(F)c1 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BFAELN CCCCc1ccc(C(O)=CC(=O)OC)cc1 ZINC000041262611 374126353 /nfs/dbraw/zinc/12/63/53/374126353.db2.gz OWQPKMNCQHVRNN-UHFFFAOYSA-N 0 2 234.295 2.775 10 0 BFAELN CCCCn1c(C)[nH+]c2c1cccc2C(=O)[O-] ZINC000083254279 169033228 /nfs/dbraw/zinc/03/32/28/169033228.db2.gz SFGDIHZCTOJXTL-UHFFFAOYSA-N 0 2 232.283 2.843 10 0 BFAELN Oc1cc(F)c(F)c(F)c1Br ZINC000075926777 183259446 /nfs/dbraw/zinc/25/94/46/183259446.db2.gz KKYXVYJJSMTMHP-UHFFFAOYSA-N 0 2 226.979 2.572 10 0 BFAELN O=C([O-])CCCCCCNc1cccc[nH+]1 ZINC000019476925 384524951 /nfs/dbraw/zinc/52/49/51/384524951.db2.gz ICWPIIMCMAPPCV-UHFFFAOYSA-N 0 2 222.288 2.529 10 0 BFAELN CC(C)[C@H](C)n1[nH]c2c(c1=O)CSC2 ZINC000306948574 385670447 /nfs/dbraw/zinc/67/04/47/385670447.db2.gz UBHXELDCTGNVFZ-ZETCQYMHSA-N 0 2 212.318 2.553 10 0 BFAELN CC(=O)c1c(F)cc(O)cc1C(F)F ZINC000575665848 387315905 /nfs/dbraw/zinc/31/59/05/387315905.db2.gz AFMJBUQFHPEWTO-UHFFFAOYSA-N 0 2 204.147 2.672 10 0 BFAELN CCOc1cc(O)c(C(F)F)cc1C=O ZINC000575667554 387322098 /nfs/dbraw/zinc/32/20/98/387322098.db2.gz QJGMLQWJNOPVIP-UHFFFAOYSA-N 0 2 216.183 2.541 10 0 BFAELN CC[C@H](C)c1[nH]c2ccc(C(=O)[O-])cc2[nH+]1 ZINC000036964500 388084696 /nfs/dbraw/zinc/08/46/96/388084696.db2.gz PAIZTTANDJPEAE-ZETCQYMHSA-N 0 2 218.256 2.775 10 0 BFAELN C[C@@H]1CCC[C@H](C)N1c1ccc(C(=O)[O-])c[nH+]1 ZINC000019845316 132327979 /nfs/dbraw/zinc/32/79/79/132327979.db2.gz CJRPDVJPDKWOIN-AOOOYVTPSA-N 0 2 234.299 2.547 10 0 BFAELN CC[C@H](C)[N@@H+]1CCCc2c(C(=O)[O-])cccc21 ZINC000037595892 132344728 /nfs/dbraw/zinc/34/47/28/132344728.db2.gz MQGXNRGKBUTLMU-JTQLQIEISA-N 0 2 233.311 2.936 10 0 BFAELN CC[C@H](C)[N@H+]1CCCc2c(C(=O)[O-])cccc21 ZINC000037595892 132344729 /nfs/dbraw/zinc/34/47/29/132344729.db2.gz MQGXNRGKBUTLMU-JTQLQIEISA-N 0 2 233.311 2.936 10 0 BFAELN CC(C)Nc1cc(C(=O)[O-])[nH+]c2ccccc12 ZINC000103927512 167144777 /nfs/dbraw/zinc/14/47/77/167144777.db2.gz VBBLFNRWMGEALB-UHFFFAOYSA-N 0 2 230.267 2.753 10 0 BFAELN CCc1[nH+]c2ccccc2n1[C@@H](C)CC(=O)[O-] ZINC000049474563 172013911 /nfs/dbraw/zinc/01/39/11/172013911.db2.gz BUYCNJNUAGJDHZ-VIFPVBQESA-N 0 2 232.283 2.634 10 0 BFAELN COc1ccc([NH2+][C@@H](CC(C)C)C(=O)[O-])cc1 ZINC000037952891 175153878 /nfs/dbraw/zinc/15/38/78/175153878.db2.gz JDAOHFXNTGATSU-LBPRGKRZSA-N 0 2 237.299 2.606 10 0 BFAELN C[C@H]1CCC[C@@H](N(C)c2[nH+]cccc2C(=O)[O-])C1 ZINC000042240361 177121211 /nfs/dbraw/zinc/12/12/11/177121211.db2.gz UVLJASRNBMFLEB-WDEREUQCSA-N 0 2 248.326 2.795 10 0 BFAELN O=C([O-])c1ccc2[nH+]c(C3CCCC3)cn2c1 ZINC000158306644 641628995 /nfs/dbraw/zinc/62/89/95/641628995.db2.gz XLTCOJDEQBSJAF-UHFFFAOYSA-N 0 2 230.267 2.690 10 0 BFAELN CCc1c(C)[nH]n(-c2nn[nH]n2)c1=O ZINC000000000303 1024376104 /nfs/dbraw/zinc/37/61/04/1024376104.db2.gz SNJDSTGQYRTZJT-LBPRGKRZSA-N 0 2 228.719 2.709 10 0 in-man BFAELN CCC(CC)([NH2+]c1ccc(OC)cc1)C(=O)[O-] ZINC000037952816 168332742 /nfs/dbraw/zinc/33/27/42/168332742.db2.gz CLQZZHHGPZBQND-UHFFFAOYSA-N 0 2 237.299 2.751 10 0 BFAELN CCN(CC)c1ccc2cc(C(=O)[O-])ccc2[nH+]1 ZINC000116757643 342936667 /nfs/dbraw/zinc/93/66/67/342936667.db2.gz SKWWZUHJCQDEBF-UHFFFAOYSA-N 0 2 244.294 2.779 10 0 BFAELN CCc1ccc(C(=O)c2ccncc2O)cc1 ZINC000039102697 343384421 /nfs/dbraw/zinc/38/44/21/343384421.db2.gz OZSDEAOWUNRZBW-UHFFFAOYSA-N 0 2 227.263 2.581 10 0 BFAELN Cc1ccsc1C(O)=CC(=O)C1CC1 ZINC000112043025 537800568 /nfs/dbraw/zinc/80/05/68/537800568.db2.gz VVKJWHOWKCGBCD-UHFFFAOYSA-N 0 2 208.282 2.608 10 0 BFAELN C[C@@H]1CCC[C@H](n2c[nH+]c(C(=O)[O-])c2)[C@@H]1C ZINC000301013172 537878023 /nfs/dbraw/zinc/87/80/23/537878023.db2.gz ZCSHHLRJDCOAMU-KKZNHRDASA-N 0 2 222.288 2.579 10 0 BFAELN CCOC(=O)C=C(O)c1cccc(SC)c1 ZINC000382672644 346030266 /nfs/dbraw/zinc/03/02/66/346030266.db2.gz BYDDBFPPJKIUOQ-UHFFFAOYSA-N 0 2 238.308 2.544 10 0 BFAELN O=C(Cc1cccc(F)c1F)C(F)(F)F ZINC000061893727 346174430 /nfs/dbraw/zinc/17/44/30/346174430.db2.gz IBIISVKMLPAETI-UHFFFAOYSA-N 0 2 224.128 2.639 10 0 BFAELN C[C@@H]1CC[C@H](C)[C@H](n2c[nH+]c(C(=O)[O-])c2)C1 ZINC000669374224 537950967 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CC(C)(C[N@H+]1CCCc2ccccc21)C(=O)[O-] ZINC000058421820 535076997 /nfs/dbraw/zinc/07/69/97/535076997.db2.gz VRXMXWKLQGIKFI-UHFFFAOYSA-N 0 2 233.311 2.550 10 0 BFAELN CC(C(=O)C1CC1)=C(O)c1ccsc1 ZINC000382079630 582696581 /nfs/dbraw/zinc/69/65/81/582696581.db2.gz DXWZBUHYDVQMQA-SSDOTTSWSA-N 0 2 208.282 2.546 10 0 BFAELN Cc1cc2[nH+]c(C(C)C)n(CC(=O)[O-])c2cc1C ZINC000051848218 178300197 /nfs/dbraw/zinc/30/01/97/178300197.db2.gz DFGUVPAMLYHRGJ-UHFFFAOYSA-N 0 2 246.310 2.861 10 0 BFAELN CCCC(=O)C=C(O)c1sccc1C ZINC000112180519 537804659 /nfs/dbraw/zinc/80/46/59/537804659.db2.gz BTMOZDPMGKEMLC-UHFFFAOYSA-N 0 2 210.298 2.999 10 0 BFAELN CCCn1c(=O)c2ccsc2[nH]c1=S ZINC000021949723 343820962 /nfs/dbraw/zinc/82/09/62/343820962.db2.gz GUQOQNLVEXKNCB-UHFFFAOYSA-N 0 2 226.326 2.531 10 0 BFAELN CCOC(=O)c1ccc(Cl)c(O)c1Cl ZINC000034383979 346257155 /nfs/dbraw/zinc/25/71/55/346257155.db2.gz WDRYGTBLAOZBAF-UHFFFAOYSA-N 0 2 235.066 2.876 10 0 BFAELN Cc1[nH]n(C)c(=O)c1-c1cc(C)ccc1F ZINC000675054708 537962906 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