smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Sc1ccccc1COC[C@H]1CCCO1 ZINC000095738795 187326178 /nfs/dbraw/zinc/32/61/78/187326178.db2.gz RLVDLPOZQVXEGG-LLVKDONJSA-N 0 2 224.325 2.671 40 0 BFABLN Cc1cccc([NH2+]CC(C)(C)C(=O)[O-])c1 ZINC000008702830 346681559 /nfs/dbraw/zinc/68/15/59/346681559.db2.gz FXJNBHFFOONSPB-UHFFFAOYSA-N 0 2 207.273 2.518 40 0 BFABLN Sc1ccc(COC[C@H]2CCCO2)cc1 ZINC000095738787 188016092 /nfs/dbraw/zinc/01/60/92/188016092.db2.gz ZTMAHJKEJBGFJR-LLVKDONJSA-N 0 2 224.325 2.671 40 0 BFABLN Oc1c(F)ccc(Cl)c1Br ZINC000075882635 188308698 /nfs/dbraw/zinc/30/86/98/188308698.db2.gz IIUGMPIVXXGABN-UHFFFAOYSA-N 0 2 225.444 2.947 40 0 BFABLN O=C([O-])c1[nH+]c(-c2ccccc2)c2ccccn21 ZINC000211914895 356120081 /nfs/dbraw/zinc/12/00/81/356120081.db2.gz UEYXKBPMEYAPSW-UHFFFAOYSA-N 0 2 238.246 2.700 40 0 BFABLN COc1ccc2[nH]c(O)c(CC(C)C)c(=O)c2c1 ZINC000685936958 538758674 /nfs/dbraw/zinc/75/86/74/538758674.db2.gz DRFKPRUWMNVUSJ-UHFFFAOYSA-N 0 2 247.294 2.853 40 0 BFABLN O=C(C=C(O)c1ccccc1)c1ccncc1 ZINC000003953987 181879843 /nfs/dbraw/zinc/87/98/43/181879843.db2.gz ALJURYJXCXVZFN-UHFFFAOYSA-N 0 2 225.247 2.537 40 0 in-vitro BFABLN Oc1cc(Br)c(F)c(F)c1F ZINC000079019708 183256332 /nfs/dbraw/zinc/25/63/32/183256332.db2.gz KSUNOCRIVMNERL-UHFFFAOYSA-N 0 2 226.979 2.572 40 0 BFABLN Oc1cnn(-c2ccc(Cl)c(Cl)c2)c1 ZINC000039334328 183305572 /nfs/dbraw/zinc/30/55/72/183305572.db2.gz NFZXIIBYJXWXCF-UHFFFAOYSA-N 0 2 229.066 2.885 40 0 BFABLN O=C1C=NN(c2ccc(Cl)c(Cl)c2)C1 ZINC000039334328 183305575 /nfs/dbraw/zinc/30/55/75/183305575.db2.gz NFZXIIBYJXWXCF-UHFFFAOYSA-N 0 2 229.066 2.885 40 0 BFABLN CCc1cccc2c(OCC(=O)[O-])cc(C)[nH+]c12 ZINC000064874808 388672524 /nfs/dbraw/zinc/67/25/24/388672524.db2.gz JMBJRSHQPRZVGU-UHFFFAOYSA-N 0 2 245.278 2.569 40 0 BFABLN CCOc1cc(C)[nH+]c2ccc(C(=O)[O-])cc21 ZINC000062725390 388656487 /nfs/dbraw/zinc/65/64/87/388656487.db2.gz DTBGNXHVXIAVHI-UHFFFAOYSA-N 0 2 231.251 2.640 40 0 BFABLN CCOC(=O)C=C(O)c1ccc(SC)cc1 ZINC000020475428 170196996 /nfs/dbraw/zinc/19/69/96/170196996.db2.gz QOZARDBBEJXHBJ-UHFFFAOYSA-N 0 2 238.308 2.544 40 0 BFABLN CCOC(=O)C=C(O)c1c(C)cc(C)cc1C ZINC000001757675 170197003 /nfs/dbraw/zinc/19/70/03/170197003.db2.gz JKDAOORMLXVMGQ-UHFFFAOYSA-N 0 2 234.295 2.748 40 0 BFABLN Cc1cc(S)c(N)c(Br)c1 ZINC000073638422 178217173 /nfs/dbraw/zinc/21/71/73/178217173.db2.gz ZZPORVCDJFEKFC-UHFFFAOYSA-N 0 2 218.119 2.628 40 0 BFABLN Nc1ccc([NH2+]C2CCCCC2)c(C(=O)[O-])c1 ZINC000037930132 343014139 /nfs/dbraw/zinc/01/41/39/343014139.db2.gz NLACCOSMTQJIGF-UHFFFAOYSA-N 0 2 234.299 2.712 40 0 BFABLN [NH3+]c1ccc(NC2CCCCC2)c(C(=O)[O-])c1 ZINC000037930132 343014141 /nfs/dbraw/zinc/01/41/41/343014141.db2.gz NLACCOSMTQJIGF-UHFFFAOYSA-N 0 2 234.299 2.712 40 0 BFABLN [NH3+]c1ccc(NCc2ccccc2)c(C(=O)[O-])c1 ZINC000037930269 343014166 /nfs/dbraw/zinc/01/41/66/343014166.db2.gz MDMDEDDKRUXNJE-UHFFFAOYSA-N 0 2 242.278 2.579 40 0 BFABLN CC(C)c1cc(=O)n(-c2nc3ccccc3o2)[nH]1 ZINC000014607837 347028470 /nfs/dbraw/zinc/02/84/70/347028470.db2.gz CWBJGPYJIOMRSR-UHFFFAOYSA-N 0 2 243.266 2.843 40 0 BFABLN CC[C@@H]([NH2+]c1ccc(C)c(C)c1)C(=O)[O-] ZINC000008702769 346680688 /nfs/dbraw/zinc/68/06/88/346680688.db2.gz IUCUVXCKLHRXPW-LLVKDONJSA-N 0 2 207.273 2.579 40 0 BFABLN O=C([O-])c1cccc2c1CCC[N@@H+]2CC1CC1 ZINC000037595781 259520158 /nfs/dbraw/zinc/52/01/58/259520158.db2.gz SAQDIFKBFAZESK-UHFFFAOYSA-N 0 2 231.295 2.547 40 0 BFABLN O=C([O-])c1cccc2c1CCC[N@H+]2CC1CC1 ZINC000037595781 259520161 /nfs/dbraw/zinc/52/01/61/259520161.db2.gz SAQDIFKBFAZESK-UHFFFAOYSA-N 0 2 231.295 2.547 40 0 BFABLN CCC[NH+](CCC)c1ccc(C(=O)[O-])cc1N ZINC000037930220 169151822 /nfs/dbraw/zinc/15/18/22/169151822.db2.gz BGLZDNUGQNAFEU-UHFFFAOYSA-N 0 2 236.315 2.593 40 0 BFABLN O=C(C=C(O)c1ccccc1)c1ccccn1 ZINC000004430796 384061816 /nfs/dbraw/zinc/06/18/16/384061816.db2.gz YUHLPAVLOLEXJK-UHFFFAOYSA-N 0 2 225.247 2.537 40 0 BFABLN Cc1ccc([N@H+](C)CCCC(=O)[O-])cc1C ZINC000224983717 384913559 /nfs/dbraw/zinc/91/35/59/384913559.db2.gz FVAKBWLEXWEMCO-UHFFFAOYSA-N 0 2 221.300 2.604 40 0 BFABLN Cc1ccc([N@@H+](C)CCCC(=O)[O-])cc1C ZINC000224983717 384913574 /nfs/dbraw/zinc/91/35/74/384913574.db2.gz FVAKBWLEXWEMCO-UHFFFAOYSA-N 0 2 221.300 2.604 40 0 BFABLN CCc1ccc([N@H+](CC)CCC(=O)[O-])cc1 ZINC000020133806 385420392 /nfs/dbraw/zinc/42/03/92/385420392.db2.gz BXPHFZWIYMPZGI-UHFFFAOYSA-N 0 2 221.300 2.550 40 0 BFABLN CCc1ccc([N@@H+](CC)CCC(=O)[O-])cc1 ZINC000020133806 385420393 /nfs/dbraw/zinc/42/03/93/385420393.db2.gz BXPHFZWIYMPZGI-UHFFFAOYSA-N 0 2 221.300 2.550 40 0 BFABLN CC[N@H+](CCC(=O)[O-])c1cc(C)cc(C)c1 ZINC000020133842 385420410 /nfs/dbraw/zinc/42/04/10/385420410.db2.gz MCHTXBZIPODYEJ-UHFFFAOYSA-N 0 2 221.300 2.604 40 0 BFABLN CC[N@@H+](CCC(=O)[O-])c1cc(C)cc(C)c1 ZINC000020133842 385420412 /nfs/dbraw/zinc/42/04/12/385420412.db2.gz MCHTXBZIPODYEJ-UHFFFAOYSA-N 0 2 221.300 2.604 40 0 BFABLN Cc1ccc(C)c([N@H+](C)CCCC(=O)[O-])c1 ZINC000116366899 385730151 /nfs/dbraw/zinc/73/01/51/385730151.db2.gz JKQZTVROHUXNGI-UHFFFAOYSA-N 0 2 221.300 2.604 40 0 BFABLN Cc1ccc(C)c([N@@H+](C)CCCC(=O)[O-])c1 ZINC000116366899 385730154 /nfs/dbraw/zinc/73/01/54/385730154.db2.gz JKQZTVROHUXNGI-UHFFFAOYSA-N 0 2 221.300 2.604 40 0 BFABLN Cc1cc(C)cc([N@H+](C)CCCC(=O)[O-])c1 ZINC000049987447 177905638 /nfs/dbraw/zinc/90/56/38/177905638.db2.gz BLEMLTSPROSCEJ-UHFFFAOYSA-N 0 2 221.300 2.604 40 0 BFABLN Cc1cc(C)cc([N@@H+](C)CCCC(=O)[O-])c1 ZINC000049987447 177905640 /nfs/dbraw/zinc/90/56/40/177905640.db2.gz BLEMLTSPROSCEJ-UHFFFAOYSA-N 0 2 221.300 2.604 40 0 BFABLN CCOC(=O)C1Sc2ccccc2N=C1C ZINC000005831004 170282569 /nfs/dbraw/zinc/28/25/69/170282569.db2.gz VHZZXIZQFBTJEA-NSHDSACASA-N 0 2 235.308 2.816 40 0 BFABLN Cc1ccc([N@H+](C)CCCC(=O)[O-])c(C)c1 ZINC000049987460 490436378 /nfs/dbraw/zinc/43/63/78/490436378.db2.gz CRARKYMSNIUSPK-UHFFFAOYSA-N 0 2 221.300 2.604 40 0 BFABLN Cc1ccc([N@@H+](C)CCCC(=O)[O-])c(C)c1 ZINC000049987460 490436381 /nfs/dbraw/zinc/43/63/81/490436381.db2.gz CRARKYMSNIUSPK-UHFFFAOYSA-N 0 2 221.300 2.604 40 0 BFABLN Cc1cc(C(=O)[O-])c[nH+]c1Nc1ccccc1 ZINC000072222270 259320742 /nfs/dbraw/zinc/32/07/42/259320742.db2.gz IUYSAXCKOWFIMM-UHFFFAOYSA-N 0 2 228.251 2.832 40 0 BFABLN CCCCC[NH2+]c1ccc(N)cc1C(=O)[O-] ZINC000037930350 343014352 /nfs/dbraw/zinc/01/43/52/343014352.db2.gz NRVHVCGRIIJZLL-UHFFFAOYSA-N 0 2 222.288 2.569 40 0 BFABLN CCCCCNc1ccc([NH3+])cc1C(=O)[O-] ZINC000037930350 343014355 /nfs/dbraw/zinc/01/43/55/343014355.db2.gz NRVHVCGRIIJZLL-UHFFFAOYSA-N 0 2 222.288 2.569 40 0 BFABLN Cc1cccc(OCc2n[nH]c(=S)o2)c1C ZINC000013151280 179173248 /nfs/dbraw/zinc/17/32/48/179173248.db2.gz NBAFOXNCXNGMKF-UHFFFAOYSA-N 0 2 236.296 2.554 40 0 BFABLN Sc1cccc(COC[C@H]2CCCO2)c1 ZINC000095738791 188016406 /nfs/dbraw/zinc/01/64/06/188016406.db2.gz FCNRYGHSGONMSJ-LLVKDONJSA-N 0 2 224.325 2.671 40 0 BFABLN Cc1[nH]c(-c2ccc(Cl)cc2)[nH+]c1C(=O)[O-] ZINC000035320730 188284583 /nfs/dbraw/zinc/28/45/83/188284583.db2.gz QQRYIMPKNCKCLP-UHFFFAOYSA-N 0 2 236.658 2.737 40 0 BFABLN COc1cccc2[nH]c(O)c(CC(C)C)c(=O)c21 ZINC000685937190 538759535 /nfs/dbraw/zinc/75/95/35/538759535.db2.gz LYNHWGWNASCUTN-UHFFFAOYSA-N 0 2 247.294 2.853 40 0 BFABLN O=c1cc(-c2cccc(Br)c2)o[nH]1 ZINC000083134599 183255578 /nfs/dbraw/zinc/25/55/78/183255578.db2.gz MRWUKXXQCLVGJP-UHFFFAOYSA-N 0 2 240.056 2.810 40 0 BFABLN CCc1ccc([N@H+](CC)CCCC(=O)[O-])cc1 ZINC000224985192 386161401 /nfs/dbraw/zinc/16/14/01/386161401.db2.gz PPXXZHOUEVKTSU-UHFFFAOYSA-N 0 2 235.327 2.940 40 0 BFABLN CCc1ccc([N@@H+](CC)CCCC(=O)[O-])cc1 ZINC000224985192 386161407 /nfs/dbraw/zinc/16/14/07/386161407.db2.gz PPXXZHOUEVKTSU-UHFFFAOYSA-N 0 2 235.327 2.940 40 0 BFABLN O=C([O-])c1cc2[nH+]cn(C3CC3)c2cc1Cl ZINC000214187461 388591081 /nfs/dbraw/zinc/59/10/81/388591081.db2.gz NJICWIDFZXRITQ-UHFFFAOYSA-N 0 2 236.658 2.723 40 0 BFABLN CC(C)c1cc(C(F)(F)F)ncc1N ZINC000199563039 167570374 /nfs/dbraw/zinc/57/03/74/167570374.db2.gz NVYZQTGVQSYBHY-UHFFFAOYSA-N 0 2 204.195 2.806 40 0 BFABLN CCc1[nH+]c2cc(C(=O)[O-])ccc2n1CC(C)C ZINC000037309714 172009958 /nfs/dbraw/zinc/00/99/58/172009958.db2.gz XTTPQPCEOBVQEI-UHFFFAOYSA-N 0 2 246.310 2.953 40 0 BFABLN CCOC(=O)/C=C/c1ccc(S)cc1 ZINC000022059032 528546317 /nfs/dbraw/zinc/54/63/17/528546317.db2.gz VOHJDLLHNAYVJW-VMPITWQZSA-N 0 2 208.282 2.552 40 0 in-vitro BFABLN CC(C)(C)OC(=O)C=C(O)c1ccc(F)cc1 ZINC000259068434 187330832 /nfs/dbraw/zinc/33/08/32/187330832.db2.gz XJYOXELYRUEXLV-UHFFFAOYSA-N 0 2 238.258 2.740 40 0 BFABLN CC(C)Cc1c(O)c2cc(F)ccc2[nH]c1=O ZINC000204989890 343610638 /nfs/dbraw/zinc/61/06/38/343610638.db2.gz QGTUUVKJCXSBLG-UHFFFAOYSA-N 0 2 235.258 2.571 40 0 BFABLN CC[C@H]([NH2+]c1ccc(C)c(C)c1)C(=O)[O-] ZINC000008702768 346680952 /nfs/dbraw/zinc/68/09/52/346680952.db2.gz IUCUVXCKLHRXPW-NSHDSACASA-N 0 2 207.273 2.579 40 0 BFABLN CCOc1ccc([NH2+]CC(C)(C)C(=O)[O-])cc1 ZINC000008702835 346681149 /nfs/dbraw/zinc/68/11/49/346681149.db2.gz HEBOMPMHHOAONJ-UHFFFAOYSA-N 0 2 237.299 2.608 40 0 BFABLN CCOc1ccc(S)c(NCl)c1 ZINC000230402480 188362512 /nfs/dbraw/zinc/36/25/12/188362512.db2.gz ZYJBCMPQVZXBFK-UHFFFAOYSA-N 0 2 203.694 2.940 40 0 BFABLN S=c1[nH]nc(CNc2ccc(Cl)cc2)o1 ZINC000013483153 355875771 /nfs/dbraw/zinc/87/57/71/355875771.db2.gz ZSHJONANWCWEQS-UHFFFAOYSA-N 0 2 241.703 2.624 40 0 BFABLN O=c1[nH]c(Br)c(Cl)cc1Cl ZINC000034135201 183307087 /nfs/dbraw/zinc/30/70/87/183307087.db2.gz SSSBNTHPMMENDS-UHFFFAOYSA-N 0 2 242.887 2.857 40 0 BFABLN CCOc1cc(C(=O)[O-])[nH+]c2ccc(CC)cc21 ZINC000072221270 384199251 /nfs/dbraw/zinc/19/92/51/384199251.db2.gz DHFMFHBQGRVCAE-UHFFFAOYSA-N 0 2 245.278 2.894 40 0 BFABLN CCCC(=O)[C@H](CC)C(=O)C(F)(F)F ZINC000100280694 384630851 /nfs/dbraw/zinc/63/08/51/384630851.db2.gz BHQIXRJKTWWITR-LURJTMIESA-N 0 2 210.195 2.513 40 0 BFABLN O=Cc1c(O)c(Cl)ccc1Br ZINC000238719947 384795922 /nfs/dbraw/zinc/79/59/22/384795922.db2.gz CUYYOKQDOFJPLK-UHFFFAOYSA-N 0 2 235.464 2.621 40 0 BFABLN Cc1ccc(SCc2n[nH]c(=S)o2)cc1 ZINC000026469348 384878214 /nfs/dbraw/zinc/87/82/14/384878214.db2.gz YOCZBNMLOUYPSD-UHFFFAOYSA-N 0 2 238.337 2.959 40 0 BFABLN CC[N@H+](CCC(=O)[O-])c1ccc(C)c(C)c1 ZINC000020133839 385420750 /nfs/dbraw/zinc/42/07/50/385420750.db2.gz DFQZOOLLAAKHRA-UHFFFAOYSA-N 0 2 221.300 2.604 40 0 BFABLN CC[N@@H+](CCC(=O)[O-])c1ccc(C)c(C)c1 ZINC000020133839 385420755 /nfs/dbraw/zinc/42/07/55/385420755.db2.gz DFQZOOLLAAKHRA-UHFFFAOYSA-N 0 2 221.300 2.604 40 0 BFABLN CC[N@H+](CCCC(=O)[O-])c1ccccc1C ZINC000020433383 385468067 /nfs/dbraw/zinc/46/80/67/385468067.db2.gz NJDNRLCXYUCCNM-UHFFFAOYSA-N 0 2 221.300 2.686 40 0 BFABLN CC[N@@H+](CCCC(=O)[O-])c1ccccc1C ZINC000020433383 385468071 /nfs/dbraw/zinc/46/80/71/385468071.db2.gz NJDNRLCXYUCCNM-UHFFFAOYSA-N 0 2 221.300 2.686 40 0 BFABLN O=C(C=C(O)c1ccc(O)cc1)c1ccccc1 ZINC000104242579 491128169 /nfs/dbraw/zinc/12/81/69/491128169.db2.gz UKQHHKBUTVQHSN-UHFFFAOYSA-N 0 2 240.258 2.848 40 0 BFABLN Cc1cc(Nc2ccccc2C(=O)[O-])nc(C)[nH+]1 ZINC000008702957 178193190 /nfs/dbraw/zinc/19/31/90/178193190.db2.gz BNTHSEZAXVQXIM-UHFFFAOYSA-N 0 2 243.266 2.535 40 0 BFABLN Cc1ccc2[nH]c(CCCCC(=O)[O-])[nH+]c2c1 ZINC000011735083 342842901 /nfs/dbraw/zinc/84/29/01/342842901.db2.gz JOWWRQJYXCTXTK-UHFFFAOYSA-N 0 2 232.283 2.669 40 0 BFABLN O=c1cc(O)[nH]c2cc(Cl)c(Cl)cc12 ZINC000034240258 343266897 /nfs/dbraw/zinc/26/68/97/343266897.db2.gz IRLSMEWCRFYXHM-UHFFFAOYSA-N 0 2 230.050 2.541 40 0 BFABLN Cc1ccc(NCc2n[nH]c(=S)o2)c(C)c1 ZINC000013534748 355874468 /nfs/dbraw/zinc/87/44/68/355874468.db2.gz BPPGTVVLCVFAKI-UHFFFAOYSA-N 0 2 235.312 2.587 40 0 BFABLN COC(=O)C=C(O)c1cccc2ccccc21 ZINC000002574183 357337531 /nfs/dbraw/zinc/33/75/31/357337531.db2.gz XCZRXPQKBYZZEY-UHFFFAOYSA-N 0 2 228.247 2.586 40 0 BFABLN CC[N@H+](CCCC(=O)[O-])c1cccc(C)c1 ZINC000039110357 384105567 /nfs/dbraw/zinc/10/55/67/384105567.db2.gz XMDUCZFDTFGQSY-UHFFFAOYSA-N 0 2 221.300 2.686 40 0 BFABLN CC[N@@H+](CCCC(=O)[O-])c1cccc(C)c1 ZINC000039110357 384105573 /nfs/dbraw/zinc/10/55/73/384105573.db2.gz XMDUCZFDTFGQSY-UHFFFAOYSA-N 0 2 221.300 2.686 40 0 BFABLN CCc1ccc2[nH+]c(C)cc(OCC(=O)[O-])c2c1 ZINC000062719724 385045819 /nfs/dbraw/zinc/04/58/19/385045819.db2.gz NEGTXZSVZVVVGQ-UHFFFAOYSA-N 0 2 245.278 2.569 40 0 BFABLN O=C1CCc2cc(S)ccc2N1CC1CC1 ZINC000218799859 388392328 /nfs/dbraw/zinc/39/23/28/388392328.db2.gz GXBKZCZXUXQAKJ-UHFFFAOYSA-N 0 2 233.336 2.665 40 0 BFABLN CCOC(=O)C(C)=C(O)c1cc(C)ccc1C ZINC000085396797 170264192 /nfs/dbraw/zinc/26/41/92/170264192.db2.gz OXSJDKPWRAJQJJ-LLVKDONJSA-N 0 2 234.295 2.685 40 0 BFABLN Cc1ccc(C(O)=CC(=O)OC(C)(C)C)cc1 ZINC000034290983 346243388 /nfs/dbraw/zinc/24/33/88/346243388.db2.gz SAHWYPRVBBXIFL-UHFFFAOYSA-N 0 2 234.295 2.910 40 0 BFABLN O=c1cc(O)[nH]c2c(Cl)cc(Cl)cc12 ZINC000034067835 350170588 /nfs/dbraw/zinc/17/05/88/350170588.db2.gz IYMLPNJEWQYNOK-UHFFFAOYSA-N 0 2 230.050 2.541 40 0 BFABLN O=C([O-])[C@@H]1CCCc2[nH+]c(-c3ccccc3)cn21 ZINC000075923252 384278579 /nfs/dbraw/zinc/27/85/79/384278579.db2.gz YCXDBCQHYQKZAD-LBPRGKRZSA-N 0 2 242.278 2.512 40 0 BFABLN CCc1c(C)nc2cc(C(C)(C)C)[nH]n2c1=O ZINC000100494113 384328742 /nfs/dbraw/zinc/32/87/42/384328742.db2.gz YCCWOZNJWDUSTH-UHFFFAOYSA-N 0 2 233.315 2.603 40 0 BFABLN O=C(C=C(O)c1ccccc1)c1cccnc1 ZINC000100077468 384614263 /nfs/dbraw/zinc/61/42/63/384614263.db2.gz FOMJZUPHLPTMFP-UHFFFAOYSA-N 0 2 225.247 2.537 40 0 BFABLN O=C(C1=C(O)c2ccccc2C1)c1ccccc1 ZINC000100084076 384616709 /nfs/dbraw/zinc/61/67/09/384616709.db2.gz MENNOJMRPYPXKI-CQSZACIVSA-N 0 2 236.270 2.925 40 0 BFABLN O=C(C1=C(O)c2ccccc2C1)c1ccccc1 ZINC000100084074 384616979 /nfs/dbraw/zinc/61/69/79/384616979.db2.gz MENNOJMRPYPXKI-AWEZNQCLSA-N 0 2 236.270 2.925 40 0 BFABLN Cc1ccc(C(O)=C2C(=O)[C@H]3CC[C@@H]2C3)cc1 ZINC000104116954 384800195 /nfs/dbraw/zinc/80/01/95/384800195.db2.gz WBQVVYIWQLXMTJ-AGIUHOORSA-N 0 2 228.291 2.793 40 0 BFABLN CC[N@H+](CCCC(=O)[O-])c1ccc(C)c(C)c1 ZINC000224983924 386161810 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CCC[C@H]([NH2+]c1ccc(OCC)cc1)C(=O)[O-] ZINC000008702796 169514190 /nfs/dbraw/zinc/51/41/90/169514190.db2.gz KPTNEFAZZQAVQT-LBPRGKRZSA-N 0 2 237.299 2.751 40 0 BFABLN CC(=O)c1nc2cccc(Br)c2[nH]1 ZINC000085385822 385154819 /nfs/dbraw/zinc/15/48/19/385154819.db2.gz JBLUOMZYOVGDIR-UHFFFAOYSA-N 0 2 239.072 2.528 40 0 BFABLN CCOC(=O)C1Sc2ccccc2N=C1C ZINC000005833420 170260419 /nfs/dbraw/zinc/26/04/19/170260419.db2.gz VHZZXIZQFBTJEA-LLVKDONJSA-N 0 2 235.308 2.816 40 0 BFABLN Cc1cc(Br)cc(S)c1N ZINC000034519241 398303882 /nfs/dbraw/zinc/30/38/82/398303882.db2.gz ZXDVWOUYKJNWHD-UHFFFAOYSA-N 0 2 218.119 2.628 40 0 BFABLN Cc1ccc(C(O)=C2C(=O)[C@H]3CC[C@@H]2C3)cc1 ZINC000104116959 384799220 /nfs/dbraw/zinc/79/92/20/384799220.db2.gz WBQVVYIWQLXMTJ-FRRDWIJNSA-N 0 2 228.291 2.793 40 0 BFABLN Cc1cc(C(=O)[O-])c[nH+]c1N(C)c1ccccc1 ZINC000072222297 385110911 /nfs/dbraw/zinc/11/09/11/385110911.db2.gz PVJAVICIXRGSDE-UHFFFAOYSA-N 0 2 242.278 2.856 40 0 BFABLN Cc1[nH+]c(N(C)c2ccccc2)ccc1C(=O)[O-] 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CCOC(=O)C(C)=C(O)c1ccc(C)c(C)c1 ZINC000085396793 170264120 /nfs/dbraw/zinc/26/41/20/170264120.db2.gz VTHMGPLDIIDRNG-LLVKDONJSA-N 0 2 234.295 2.685 40 0 BFABLN CCn1c2cc(C)c(C)cc2[nH+]c1CCC(=O)[O-] ZINC000225295814 172142938 /nfs/dbraw/zinc/14/29/38/172142938.db2.gz NSWQNUTXHQQIKR-UHFFFAOYSA-N 0 2 246.310 2.690 40 0 BFABLN COc1cccc(NC(=S)SC)c1 ZINC000036644054 175277910 /nfs/dbraw/zinc/27/79/10/175277910.db2.gz XEVGICXUIAKFCX-UHFFFAOYSA-N 0 2 213.327 2.755 40 0 BFABLN CC(C)Oc1nn(C)c2ccc(S)cc12 ZINC000225774109 519786287 /nfs/dbraw/zinc/78/62/87/519786287.db2.gz PDCPSEJWEKZPFG-UHFFFAOYSA-N 0 2 222.313 2.649 40 0 BFABLN Cc1cc(C)cc(OCc2n[nH]c(=S)o2)c1 ZINC000009286952 344280942 /nfs/dbraw/zinc/28/09/42/344280942.db2.gz CBKNEZFXVCTZCM-UHFFFAOYSA-N 0 2 236.296 2.554 40 0 BFABLN Cc1cccc(C)c1[N@H+](C)CCCC(=O)[O-] ZINC000203072941 179038962 /nfs/dbraw/zinc/03/89/62/179038962.db2.gz AHNNFPDFUOHJQJ-UHFFFAOYSA-N 0 2 221.300 2.604 40 0 BFABLN Cc1cccc(C)c1[N@@H+](C)CCCC(=O)[O-] ZINC000203072941 179038964 /nfs/dbraw/zinc/03/89/64/179038964.db2.gz AHNNFPDFUOHJQJ-UHFFFAOYSA-N 0 2 221.300 2.604 40 0 BFABLN Cc1[nH+]c2cc(C(=O)[O-])ccc2n1CC(C)C ZINC000036893553 180076261 /nfs/dbraw/zinc/07/62/61/180076261.db2.gz ATXNITMTBSSJMK-UHFFFAOYSA-N 0 2 232.283 2.699 40 0 BFABLN O=C1Nc2cccc(F)c2C(=O)C1CC1CC1 ZINC000685937495 538758961 /nfs/dbraw/zinc/75/89/61/538758961.db2.gz ZEUHWKZXPCBPSZ-UHFFFAOYSA-N 0 2 233.242 2.738 40 0 BFABLN O=c1c(CC2CC2)c(O)[nH]c2cccc(F)c12 ZINC000685937495 538758966 /nfs/dbraw/zinc/75/89/66/538758966.db2.gz ZEUHWKZXPCBPSZ-UHFFFAOYSA-N 0 2 233.242 2.738 40 0 BFABLN O=C([O-])Cn1c2cc(F)ccc2[nH+]c1C1CCC1 ZINC000098213756 182496933 /nfs/dbraw/zinc/49/69/33/182496933.db2.gz LPSIMPKEBDSLTL-UHFFFAOYSA-N 0 2 248.257 2.528 40 0 BFABLN CCC[C@@H](C)[NH2+]c1ccc(N)cc1C(=O)[O-] ZINC000058013966 169372441 /nfs/dbraw/zinc/37/24/41/169372441.db2.gz LFSMKJZFWNQAOI-MRVPVSSYSA-N 0 2 222.288 2.568 40 0 BFABLN CCC[C@@H](C)Nc1ccc([NH3+])cc1C(=O)[O-] ZINC000058013966 169372443 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KPTNEFAZZQAVQT-GFCCVEGCSA-N 0 2 237.299 2.751 40 0 BFABLN CC[N@H+](CCCC(=O)[O-])c1cc(C)ccc1C ZINC000157758982 385520813 /nfs/dbraw/zinc/52/08/13/385520813.db2.gz KUJHEDMPPINPBX-UHFFFAOYSA-N 0 2 235.327 2.995 40 0 BFABLN CC[N@@H+](CCCC(=O)[O-])c1cc(C)ccc1C ZINC000157758982 385520817 /nfs/dbraw/zinc/52/08/17/385520817.db2.gz KUJHEDMPPINPBX-UHFFFAOYSA-N 0 2 235.327 2.995 40 0 BFABLN CC[N@H+](CCCC(=O)[O-])c1cccc(C)c1C ZINC000224981941 386160497 /nfs/dbraw/zinc/16/04/97/386160497.db2.gz WQACXKPYCYVIDN-UHFFFAOYSA-N 0 2 235.327 2.995 40 0 BFABLN CC[N@@H+](CCCC(=O)[O-])c1cccc(C)c1C ZINC000224981941 386160500 /nfs/dbraw/zinc/16/05/00/386160500.db2.gz WQACXKPYCYVIDN-UHFFFAOYSA-N 0 2 235.327 2.995 40 0 BFABLN O=C([O-])Cn1c(C2CCC2)[nH+]c2cccc(F)c21 ZINC000098213743 386581002 /nfs/dbraw/zinc/58/10/02/386581002.db2.gz BOFRZOIFRMXYAK-UHFFFAOYSA-N 0 2 248.257 2.528 40 0 BFABLN CC(C)n1c[nH+]c2cc(C(=O)[O-])c(Cl)cc21 ZINC000214281294 388596880 /nfs/dbraw/zinc/59/68/80/388596880.db2.gz 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221.300 2.768 40 0 BFABLN CCC[C@H](C)[NH2+]c1ccc(N)cc1C(=O)[O-] ZINC000058013967 384980248 /nfs/dbraw/zinc/98/02/48/384980248.db2.gz LFSMKJZFWNQAOI-QMMMGPOBSA-N 0 2 222.288 2.568 40 0 BFABLN CCC[C@H](C)Nc1ccc([NH3+])cc1C(=O)[O-] ZINC000058013967 384980253 /nfs/dbraw/zinc/98/02/53/384980253.db2.gz LFSMKJZFWNQAOI-QMMMGPOBSA-N 0 2 222.288 2.568 40 0 BFABLN CCOc1ccccc1[NH2+]CC(C)(C)C(=O)[O-] ZINC000106097487 385082553 /nfs/dbraw/zinc/08/25/53/385082553.db2.gz HPDRIUDUZDFEQX-UHFFFAOYSA-N 0 2 237.299 2.608 40 0 BFABLN CC[N@H+](CCCC(=O)[O-])c1ccc(C)cc1C ZINC000157761570 385520964 /nfs/dbraw/zinc/52/09/64/385520964.db2.gz LLCYGRLCBWJMLV-UHFFFAOYSA-N 0 2 235.327 2.995 40 0 BFABLN CC[N@@H+](CCCC(=O)[O-])c1ccc(C)cc1C ZINC000157761570 385520967 /nfs/dbraw/zinc/52/09/67/385520967.db2.gz LLCYGRLCBWJMLV-UHFFFAOYSA-N 0 2 235.327 2.995 40 0 BFABLN Cc1cc(C)c([N@H+](C)CCCC(=O)[O-])c(C)c1 ZINC000225005656 386162174 /nfs/dbraw/zinc/16/21/74/386162174.db2.gz PDTPBZNAJFGECO-UHFFFAOYSA-N 0 2 235.327 2.913 40 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QVPBIOAFKKZVPW-UHFFFAOYSA-N 0 2 222.313 2.651 40 0 BFABLN