smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name FC(F)(F)C1=CCN=C(c2ccccc2)N1 ZINC001504245067 963644721 /nfs/dbraw/zinc/64/47/21/963644721.db2.gz RUUHFHILQMLUSZ-UHFFFAOYSA-N 0 0 226.201 2.483 40 0 BEABRN O=C1CCC(=O)C1=NNc1ccc(Cl)cc1 ZINC000109708036 1166051802 /nfs/dbraw/zinc/05/18/02/1166051802.db2.gz CQMMRLFOTIHPAW-UHFFFAOYSA-N 0 0 236.658 2.040 40 0 BEABRN COc1c(F)c(F)c([C@@H](C)O)c(F)c1F ZINC001772490902 1169538367 /nfs/dbraw/zinc/53/83/67/1169538367.db2.gz UYCSRVMHOHFVTN-GSVOUGTGSA-N 0 0 224.153 2.305 40 0 BEABRN COc1c(F)c(F)c([C@H](C)O)c(F)c1F ZINC001772490903 1169538974 /nfs/dbraw/zinc/53/89/74/1169538974.db2.gz UYCSRVMHOHFVTN-VKHMYHEASA-N 0 0 224.153 2.305 40 0 BEABRN Fc1cncc(C2(C(F)(F)F)N=N2)c1 ZINC001504245033 963642475 /nfs/dbraw/zinc/64/24/75/963642475.db2.gz PLPGJHDLNCOQNW-UHFFFAOYSA-N 0 0 205.114 2.402 40 0 BEABRN COC(=O)C(=O)c1ccc2ccccc2c1 ZINC000005354100 980060617 /nfs/dbraw/zinc/06/06/17/980060617.db2.gz FVINGLUELKSOJJ-UHFFFAOYSA-N 0 0 214.220 2.196 40 0 BEABRN Cc1occ2c1C(=O)c1c(O)ccc(O)c1C2 ZINC000000016835 982893229 /nfs/dbraw/zinc/89/32/29/982893229.db2.gz TZUYDLKHNQUNKS-UHFFFAOYSA-N 0 0 230.219 2.134 40 0 BEABRN CCCn1ncc(N)c1NC(=O)OC(C)(C)C ZINC001548918786 988848137 /nfs/dbraw/zinc/84/81/37/988848137.db2.gz HJABJRHVPBUVNV-UHFFFAOYSA-N 0 0 240.307 2.222 40 0 BEABRN C/C=C/C=C(\C)C(=O)N[C@H](CO)[C@@H](C)CC ZINC000035066901 1170634006 /nfs/dbraw/zinc/63/40/06/1170634006.db2.gz ZOKXIFXOULCJPE-GUBBLXHUSA-N 0 0 225.332 2.032 40 0 biogenic,in-vitro BEABRN Cc1cc2cccnc2c(CN2CCOCC2)c1 ZINC000026511607 1170863386 /nfs/dbraw/zinc/86/33/86/1170863386.db2.gz XCUZXXRYKDMRBN-UHFFFAOYSA-N 0 0 242.322 2.375 40 0 BEABRN CSc1ncn(C(=O)Nc2ccccc2)n1 ZINC000027532378 1170865847 /nfs/dbraw/zinc/86/58/47/1170865847.db2.gz LABPVTRRICNOCN-UHFFFAOYSA-N 0 0 234.284 2.080 40 0 BEABRN CC[C@@H](C)NC(=O)c1ccccc1NC(C)=O ZINC000005467757 136215173 /nfs/dbraw/zinc/21/51/73/136215173.db2.gz YGTRKDSGZSHMIK-SECBINFHSA-N 0 0 234.299 2.173 40 0 BEABRN Cc1cc(Cl)cnc1NC(=O)C1CC1 ZINC000041107532 178070149 /nfs/dbraw/zinc/07/01/49/178070149.db2.gz YJLMVOITTXZODS-UHFFFAOYSA-N 0 0 210.664 2.392 40 0 BEABRN Cc1cc(N)c(I)cc1C ZINC000034213068 178103538 /nfs/dbraw/zinc/10/35/38/178103538.db2.gz ZAVYUORHSOSKGS-UHFFFAOYSA-N 0 0 247.079 2.490 40 0 BEABRN Cc1cc(N)c(NC(=O)C2CC2)cc1C ZINC000020157590 178103788 /nfs/dbraw/zinc/10/37/88/178103788.db2.gz GPKAIEDXGBZAEY-UHFFFAOYSA-N 0 0 204.273 2.234 40 0 BEABRN Cc1cc(N)ccc1NC(=O)c1ccccn1 ZINC000022145984 178105462 /nfs/dbraw/zinc/10/54/62/178105462.db2.gz BKENJHVPFOXTSM-UHFFFAOYSA-N 0 0 227.267 2.225 40 0 BEABRN Cc1cc(NCc2cnn(C)c2)nn1CC(C)C ZINC000256052462 178174158 /nfs/dbraw/zinc/17/41/58/178174158.db2.gz NKZYUAJTRGRUMD-UHFFFAOYSA-N 0 0 247.346 2.193 40 0 BEABRN Cc1cc(Nc2cc(F)ccc2F)nc(N)n1 ZINC000107279678 178192538 /nfs/dbraw/zinc/19/25/38/178192538.db2.gz FRBBPBAEAUACGF-UHFFFAOYSA-N 0 0 236.225 2.389 40 0 BEABRN Cc1cc(O)ccc1-n1cccc1C=O ZINC000008702356 178199219 /nfs/dbraw/zinc/19/92/19/178199219.db2.gz MDJHOECJHJZVGS-UHFFFAOYSA-N 0 0 201.225 2.304 40 0 BEABRN Cc1ccc(-c2cc(CO)on2)cc1C ZINC000066354296 178320639 /nfs/dbraw/zinc/32/06/39/178320639.db2.gz DJBOHQXUGXUYGC-UHFFFAOYSA-N 0 0 203.241 2.451 40 0 BEABRN Cc1ccc(-c2noc([C@H](C)N)n2)cc1C ZINC000074110308 178343529 /nfs/dbraw/zinc/34/35/29/178343529.db2.gz XTTOJAALNMNILG-VIFPVBQESA-N 0 0 217.272 2.373 40 0 BEABRN Cc1ccc(-n2cc3c(n2)c(=O)[nH]nc3C)cc1 ZINC000020272358 178346132 /nfs/dbraw/zinc/34/61/32/178346132.db2.gz IUDLQJKGJDWMGH-UHFFFAOYSA-N 0 0 240.266 2.138 40 0 BEABRN CC[C@@H](O)Cc1cc(F)c(F)c(F)c1 ZINC000096543535 398254618 /nfs/dbraw/zinc/25/46/18/398254618.db2.gz WDJUXZHOBYMZIN-SSDOTTSWSA-N 0 0 204.191 2.417 40 0 BEABRN OC[C@@H](c1c(F)cccc1F)N1CCCC1 ZINC000070452997 259313387 /nfs/dbraw/zinc/31/33/87/259313387.db2.gz UUBWECOHULPWKF-NSHDSACASA-N 0 0 227.254 2.094 40 0 BEABRN OC[C@H](c1c(F)cccc1F)N1CCCC1 ZINC000070452996 259313399 /nfs/dbraw/zinc/31/33/99/259313399.db2.gz UUBWECOHULPWKF-LLVKDONJSA-N 0 0 227.254 2.094 40 0 BEABRN Cc1ccc(Cl)c(NC(N)=S)c1 ZINC000197122907 398264056 /nfs/dbraw/zinc/26/40/56/398264056.db2.gz SNPMLYSQYNBDNM-UHFFFAOYSA-N 0 0 200.694 2.304 40 0 BEABRN Cc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1 ZINC000077028838 178371613 /nfs/dbraw/zinc/37/16/13/178371613.db2.gz VEOANEHUOYJHTH-UHFFFAOYSA-N 0 0 247.338 2.289 40 0 BEABRN Cc1ccnc(CCNC(=O)OC(C)(C)C)c1 ZINC000072206903 259314690 /nfs/dbraw/zinc/31/46/90/259314690.db2.gz VYBQRZIGYWRJQQ-UHFFFAOYSA-N 0 0 236.315 2.457 40 0 BEABRN CC(C)[C@H]([NH3+])[C@@H](CC(=O)[O-])c1ccccc1 ZINC000072208295 259315520 /nfs/dbraw/zinc/31/55/20/259315520.db2.gz FMIBFCOBLJOMLW-AAEUAGOBSA-N 0 0 221.300 2.228 40 0 BEABRN O=C([O-])C[C@@H](c1ccccc1)[C@@H]1CCC[NH2+]C1 ZINC000072208312 259315587 /nfs/dbraw/zinc/31/55/87/259315587.db2.gz RVDWLXJKVABGBV-OLZOCXBDSA-N 0 0 233.311 2.245 40 0 BEABRN Nc1nccc(-c2cccc3ncccc32)n1 ZINC000072207326 259315197 /nfs/dbraw/zinc/31/51/97/259315197.db2.gz PSLDTHOBNHPTQU-UHFFFAOYSA-N 0 0 222.251 2.274 40 0 BEABRN CC(C)C[C@]1(C)NC(=O)N(c2ccccc2)N1 ZINC000000099102 342674488 /nfs/dbraw/zinc/67/44/88/342674488.db2.gz YSQJHBCVAOCZPY-CYBMUJFWSA-N 0 0 233.315 2.483 40 0 BEABRN CSc1nncc(-c2ccc(F)cc2)n1 ZINC000000197695 342679811 /nfs/dbraw/zinc/67/98/11/342679811.db2.gz PLFFPXGECLXPAY-UHFFFAOYSA-N 0 0 221.260 2.400 40 0 BEABRN CC(C)C(=O)Nc1ccc(NC(=O)C2CC2)nc1 ZINC000001358483 342699471 /nfs/dbraw/zinc/69/94/71/342699471.db2.gz YXBQSYDAEUBBBH-UHFFFAOYSA-N 0 0 247.298 2.025 40 0 BEABRN [NH3+][C@@]1(C(=O)c2ccccc2)C[C@H]2CC[C@@H]1C2 ZINC000001560111 342702838 /nfs/dbraw/zinc/70/28/38/342702838.db2.gz WXMKFJNHLNQUQQ-SUHUHFCYSA-N 0 0 215.296 2.387 40 0 BEABRN [NH3+][C@H](Cc1ccc2ccccc2c1Cl)C(=O)[O-] ZINC000001563356 342703147 /nfs/dbraw/zinc/70/31/47/342703147.db2.gz PONNGHZRDCRUDO-LLVKDONJSA-N 0 0 249.697 2.448 40 0 BEABRN CCCC(=O)OCCOc1ccccc1 ZINC000001596143 342705105 /nfs/dbraw/zinc/70/51/05/342705105.db2.gz OOZDRLVUFHSKIQ-UHFFFAOYSA-N 0 0 208.257 2.409 40 0 BEABRN CCCCCC[C@@H]1OC[C@@H](COC)O1 ZINC000001602681 342705332 /nfs/dbraw/zinc/70/53/32/342705332.db2.gz NTOFFMMZFVBZAY-GHMZBOCLSA-N 0 0 202.294 2.345 40 0 BEABRN CC[C@@H](O)[C@H]1Sc2ccccc2N1C ZINC000001609159 342705782 /nfs/dbraw/zinc/70/57/82/342705782.db2.gz ZQAWGMGAQOXRPM-MWLCHTKSSA-N 0 0 209.314 2.326 40 0 BEABRN CCCCCC[C@H]1OC[C@H](COC(C)=O)O1 ZINC000001672407 342707976 /nfs/dbraw/zinc/70/79/76/342707976.db2.gz QNPVAETYSCEUQX-RYUDHWBXSA-N 0 0 230.304 2.261 40 0 BEABRN OCCCC[C@@H]1CO[C@H](Cc2ccccc2)O1 ZINC000001677468 342708468 /nfs/dbraw/zinc/70/84/68/342708468.db2.gz HBJMOXNNASYHFM-KGLIPLIRSA-N 0 0 236.311 2.133 40 0 BEABRN OCCCC[C@H]1CO[C@H](Cc2ccccc2)O1 ZINC000001677470 342708495 /nfs/dbraw/zinc/70/84/95/342708495.db2.gz HBJMOXNNASYHFM-KBPBESRZSA-N 0 0 236.311 2.133 40 0 BEABRN Clc1cccc2c(N3CC3)cnnc12 ZINC000001695550 342709712 /nfs/dbraw/zinc/70/97/12/342709712.db2.gz HSYBZYZPJOZBTC-UHFFFAOYSA-N 0 0 205.648 2.103 40 0 BEABRN CCCCOCCOCCOC(=O)CCC ZINC000001696885 342709810 /nfs/dbraw/zinc/70/98/10/342709810.db2.gz UWAALKSFUOKZEZ-UHFFFAOYSA-N 0 0 232.320 2.163 40 0 BEABRN Nc1ccc2c(c1)C(=O)c1cc(N)ccc1-2 ZINC000001699676 342709904 /nfs/dbraw/zinc/70/99/04/342709904.db2.gz GWTJRFCUTIHVPX-UHFFFAOYSA-N 0 0 210.236 2.062 40 0 BEABRN COc1cc(C)c2c(c1OC)C(=O)CC2 ZINC000001701369 342709932 /nfs/dbraw/zinc/70/99/32/342709932.db2.gz ATLRPLCSXJDYBA-UHFFFAOYSA-N 0 0 206.241 2.141 40 0 BEABRN CC(C)N(CC(C)(C)O)C(=O)c1ccccc1 ZINC000001710439 342710525 /nfs/dbraw/zinc/71/05/25/342710525.db2.gz MPYRADVPZVYBCA-UHFFFAOYSA-N 0 0 235.327 2.308 40 0 BEABRN CCCCC[C@@H]1CCC(=O)O[C@@H]1OC(C)=O ZINC000001714941 342710965 /nfs/dbraw/zinc/71/09/65/342710965.db2.gz XXBSZTCPBJFCGA-PWSUYJOCSA-N 0 0 228.288 2.409 40 0 BEABRN CCN(C(=O)NC)c1cc(C)ccc1OC ZINC000001754274 342712037 /nfs/dbraw/zinc/71/20/37/342712037.db2.gz RCFHBAAUHXBDKQ-UHFFFAOYSA-N 0 0 222.288 2.169 40 0 BEABRN Cc1cc(Cl)ncc1[C@@H]1CCCN1C=O ZINC000072217827 259318018 /nfs/dbraw/zinc/31/80/18/259318018.db2.gz PDZRYFAQFJZDJI-JTQLQIEISA-N 0 0 224.691 2.337 40 0 BEABRN CC(=O)OCCCCCCCOC(C)=O ZINC000002556930 342724013 /nfs/dbraw/zinc/72/40/13/342724013.db2.gz MABSJAOVZMJMDT-UHFFFAOYSA-N 0 0 216.277 2.063 40 0 BEABRN c1cc([C@@H]2CN=CC=N2)ccc1[C@@H]1CN=CC=N1 ZINC000003844848 342737889 /nfs/dbraw/zinc/73/78/89/342737889.db2.gz NSNHRZYMHZIUON-KBPBESRZSA-N 0 0 238.294 2.079 40 0 BEABRN CCOP(=O)(OCC)[C@H](O)C(C)C ZINC000005859927 398280964 /nfs/dbraw/zinc/28/09/64/398280964.db2.gz MHCIATHWPPJEEC-QMMMGPOBSA-N 0 0 210.210 2.227 40 0 BEABRN CC1(C)CCO[C@@H]([C@@H]2OCCC(C)(C)O2)O1 ZINC000005052093 342757153 /nfs/dbraw/zinc/75/71/53/342757153.db2.gz RLVOGDZXMVYOOL-NXEZZACHSA-N 0 0 230.304 2.070 40 0 BEABRN Nc1cnn(-c2ccc(Br)cc2)c1 ZINC000035728316 342757341 /nfs/dbraw/zinc/75/73/41/342757341.db2.gz RXXVJVGEVMIYTK-UHFFFAOYSA-N 0 0 238.088 2.217 40 0 BEABRN O=c1c2c([nH]c3ccccc31)CSC2 ZINC000005104743 342758529 /nfs/dbraw/zinc/75/85/29/342758529.db2.gz GAAHJAGSRPVNRL-UHFFFAOYSA-N 0 0 203.266 2.275 40 0 BEABRN O=[S@@](NOCc1ccccc1)c1ccccc1 ZINC000005190976 342759859 /nfs/dbraw/zinc/75/98/59/342759859.db2.gz SXRYGLAHPSJTLE-KRWDZBQOSA-N 0 0 247.319 2.431 40 0 BEABRN CC(=O)[C@@]1(C)NN=C(Cc2ccccc2)S1 ZINC000005292244 342761687 /nfs/dbraw/zinc/76/16/87/342761687.db2.gz HQJFCJAUMCNSPW-LBPRGKRZSA-N 0 0 234.324 2.184 40 0 BEABRN Nc1ccccc1C(=O)Nc1cccc(O)c1 ZINC000005338240 342762297 /nfs/dbraw/zinc/76/22/97/342762297.db2.gz AHJRRCIZGKVLED-UHFFFAOYSA-N 0 0 228.251 2.227 40 0 BEABRN COC(=O)CC(C)(C)NOCc1ccccc1 ZINC000005380156 342762811 /nfs/dbraw/zinc/76/28/11/342762811.db2.gz FSSISSMIERSTSM-UHFFFAOYSA-N 0 0 237.299 2.050 40 0 BEABRN Cc1c2ccccc2n2c1[C@H]1[C@@H](CON1C)C2 ZINC000005552344 342765893 /nfs/dbraw/zinc/76/58/93/342765893.db2.gz RCJBKGVIIPIVRD-QMTHXVAHSA-N 0 0 228.295 2.498 40 0 BEABRN CSc1nc(Cl)cc(N2C[C@H]2C)n1 ZINC000004721135 342751068 /nfs/dbraw/zinc/75/10/68/342751068.db2.gz YKPQZUGMTPVEJY-ZLHBUEOZSA-N 0 0 215.709 2.060 40 0 BEABRN CCN(CC)c1ncc([C@H](C)O)cc1C ZINC000072222223 259320296 /nfs/dbraw/zinc/32/02/96/259320296.db2.gz SLMSKIHORMRXHM-JTQLQIEISA-N 0 0 208.305 2.290 40 0 BEABRN Cc1ccc(NC(=O)N[C@@H]2CCCC[C@@H]2O)cc1 ZINC000006502111 342778854 /nfs/dbraw/zinc/77/88/54/342778854.db2.gz AHIHFHUBNZUXDC-OLZOCXBDSA-N 0 0 248.326 2.420 40 0 BEABRN Cn1ccnc1SC(=O)c1ccccc1 ZINC000006694482 342780913 /nfs/dbraw/zinc/78/09/13/342780913.db2.gz NLQBTXSRECFOKJ-UHFFFAOYSA-N 0 0 218.281 2.353 40 0 BEABRN Cc1cc(CO)cnc1OCc1ccccc1 ZINC000072222376 259320396 /nfs/dbraw/zinc/32/03/96/259320396.db2.gz XKRXCIPUVWUXHL-UHFFFAOYSA-N 0 0 229.279 2.461 40 0 BEABRN CCCCN(C)C(=O)Cn1cnc2ccccc21 ZINC000007542318 342791985 /nfs/dbraw/zinc/79/19/85/342791985.db2.gz LJRQFPUEMXTRGD-UHFFFAOYSA-N 0 0 245.326 2.295 40 0 BEABRN CN(C)c1ncc(-c2nc3ccccc3o2)cn1 ZINC000003030999 342798581 /nfs/dbraw/zinc/79/85/81/342798581.db2.gz JGCKOZVWZNDRPR-UHFFFAOYSA-N 0 0 240.266 2.351 40 0 BEABRN O=C([O-])c1ccc(C[NH2+]Cc2ccncc2)cc1 ZINC000008418791 342798985 /nfs/dbraw/zinc/79/89/85/342798985.db2.gz PCELUTCIHXOIAQ-UHFFFAOYSA-N 0 0 242.278 2.070 40 0 BEABRN Cc1nc(N2CCCCCC2)ccc1CO ZINC000072224564 259322108 /nfs/dbraw/zinc/32/21/08/259322108.db2.gz IUCBRBQJTQJAKI-UHFFFAOYSA-N 0 0 220.316 2.263 40 0 BEABRN CCN(CC)c1ccc([C@@H](C)O)c(C)n1 ZINC000072224302 259322133 /nfs/dbraw/zinc/32/21/33/259322133.db2.gz VNHXGGOIBVCLLQ-SNVBAGLBSA-N 0 0 208.305 2.290 40 0 BEABRN COC(=O)c1oc2ccc(C)cc2c1O ZINC000110752154 398300829 /nfs/dbraw/zinc/30/08/29/398300829.db2.gz PAVGURPVMUJLMX-UHFFFAOYSA-N 0 0 206.197 2.233 40 0 BEABRN O=c1[nH]cncc1-c1c(F)cccc1Cl ZINC000096301402 398317161 /nfs/dbraw/zinc/31/71/61/398317161.db2.gz YESKRBWEDMPTNG-UHFFFAOYSA-N 0 0 224.622 2.229 40 0 BEABRN CN1c2ccccc2[C@H]2C(=O)CCC[C@H]21 ZINC000014983602 342890180 /nfs/dbraw/zinc/89/01/80/342890180.db2.gz MOVJGLJCNVYGBE-DGCLKSJQSA-N 0 0 201.269 2.342 40 0 BEABRN c1csc(-c2cn3ncccc3n2)c1 ZINC000015020279 342890601 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CC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 ZINC000003960339 188275233 /nfs/dbraw/zinc/27/52/33/188275233.db2.gz SDSGISCYQWUIMI-LBPRGKRZSA-N 0 0 245.322 2.178 40 0 BEABRN CC(=O)OC[C@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C ZINC000003845486 188275855 /nfs/dbraw/zinc/27/58/55/188275855.db2.gz ONOBKWFGSCHVER-BREBYQMCSA-N 0 0 224.300 2.191 40 0 BEABRN CC1(C)NC(=O)N=C[C@H]1c1ccccc1 ZINC000004428618 188277071 /nfs/dbraw/zinc/27/70/71/188277071.db2.gz WONGMCZCJSHNAQ-JTQLQIEISA-N 0 0 202.257 2.343 40 0 BEABRN c1cc([C@H]2CN=CC=N2)ccc1[C@@H]1CN=CC=N1 ZINC000018057616 188281042 /nfs/dbraw/zinc/28/10/42/188281042.db2.gz NSNHRZYMHZIUON-OKILXGFUSA-N 0 0 238.294 2.079 40 0 BEABRN CC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 ZINC000026439325 188283118 /nfs/dbraw/zinc/28/31/18/188283118.db2.gz NKALZRHKSCMBLO-UHFFFAOYSA-N 0 0 233.311 2.303 40 0 BEABRN Fc1cc(Br)c2cc[nH]c2n1 ZINC000044712815 188296948 /nfs/dbraw/zinc/29/69/48/188296948.db2.gz JCKUVYLNKNSBPY-UHFFFAOYSA-N 0 0 215.025 2.465 40 0 BEABRN 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PPQHNULBCSHICE-CYBMUJFWSA-N 0 0 227.263 2.156 40 0 in-vitro BEABRN O=C([O-])CCc1[nH+]c(C2CC2)n2ccccc12 ZINC000011569879 388706297 /nfs/dbraw/zinc/70/62/97/388706297.db2.gz LTNAJDSVLRDZBE-UHFFFAOYSA-N 0 0 230.267 2.229 40 0 BEABRN c1ccn(-c2ccc(CN3CCOCC3)cc2)c1 ZINC000226275352 388713891 /nfs/dbraw/zinc/71/38/91/388713891.db2.gz PZTGXPRIYWCQIX-UHFFFAOYSA-N 0 0 242.322 2.310 40 0 BEABRN COC(=O)c1cc2ncn(C)c2cc1Cl ZINC000225727254 388843152 /nfs/dbraw/zinc/84/31/52/388843152.db2.gz YVPOKLXHZFFEDK-UHFFFAOYSA-N 0 0 224.647 2.013 40 0 BEABRN Cc1ccc(S(=O)(=O)c2ccccc2N)cc1 ZINC000001641092 388830963 /nfs/dbraw/zinc/83/09/63/388830963.db2.gz XOPAGLKXJILVRD-UHFFFAOYSA-N 0 0 247.319 2.410 40 0 BEABRN C[C@@H]([NH3+])C(=O)Nc1cccc2ccccc21 ZINC000002556510 388847069 /nfs/dbraw/zinc/84/70/69/388847069.db2.gz QFQHMFXHIHLARW-SECBINFHSA-N 0 0 214.268 2.126 40 0 BEABRN C=CS[C@H](COC(=O)CC)OC(=O)CC ZINC000005417024 322815014 /nfs/dbraw/zinc/81/50/14/322815014.db2.gz CEGWCDABOAURAO-SNVBAGLBSA-N 0 0 232.301 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134215204 /nfs/dbraw/zinc/21/52/04/134215204.db2.gz RWJSXCNLZLWPDA-UHFFFAOYSA-N 0 0 210.708 2.182 40 0 BEABRN CCCN1C(=O)N/C(=C/c2ccc(C)cc2)C1=O ZINC000409235189 134821428 /nfs/dbraw/zinc/82/14/28/134821428.db2.gz OCODIMZAADSOAJ-FMIVXFBMSA-N 0 0 244.294 2.298 40 0 BEABRN O=C(c1ncccc1Br)C1CC1 ZINC000140031669 397734334 /nfs/dbraw/zinc/73/43/34/397734334.db2.gz CZISFOYCBJQMLI-UHFFFAOYSA-N 0 0 226.073 2.437 40 0 BEABRN Cc1cc(C)c(C)c(O[C@H](C)C(=O)N(C)C)c1 ZINC000020451900 397964763 /nfs/dbraw/zinc/96/47/63/397964763.db2.gz DZSQGYIKNAWJRY-GFCCVEGCSA-N 0 0 235.327 2.467 40 0 BEABRN COC(=O)C(=O)c1ccc(C(C)C)cc1 ZINC000049813390 397913889 /nfs/dbraw/zinc/91/38/89/397913889.db2.gz KPEZHNBKXPCVSV-UHFFFAOYSA-N 0 0 206.241 2.166 40 0 BEABRN C[C@@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1 ZINC000033952516 398072315 /nfs/dbraw/zinc/07/23/15/398072315.db2.gz NIYQOTCYXGXMPI-JTQLQIEISA-N 0 0 247.294 2.082 40 0 in-vitro BEABRN Brc1cccc(-c2c[nH]nn2)c1 ZINC000013671894 166100868 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168218063 /nfs/dbraw/zinc/21/80/63/168218063.db2.gz YSCPTSREAMZDQW-LBPRGKRZSA-N 0 0 232.327 2.273 40 0 BEABRN CCC(=O)N1CCC[C@@H]1c1nc(C)cc(C)n1 ZINC000072361320 168218571 /nfs/dbraw/zinc/21/85/71/168218571.db2.gz UZBAKAVTAVXYGA-LLVKDONJSA-N 0 0 233.315 2.167 40 0 BEABRN CCC(=O)NCCCN(C)c1ccccc1 ZINC000057288327 168228643 /nfs/dbraw/zinc/22/86/43/168228643.db2.gz CVYNJGHMNIBDDH-UHFFFAOYSA-N 0 0 220.316 2.039 40 0 BEABRN CCC(=O)OCCCC[C@H]1CCCO1 ZINC000005497921 168250064 /nfs/dbraw/zinc/25/00/64/168250064.db2.gz VEPBZZNRLWQJDI-JTQLQIEISA-N 0 0 200.278 2.289 40 0 BEABRN CCN1N=C(c2ccccc2)CCC1=O ZINC000000327579 170040498 /nfs/dbraw/zinc/04/04/98/170040498.db2.gz QIUATXGHXBDLCK-UHFFFAOYSA-N 0 0 202.257 2.033 40 0 BEABRN CCNC(=O)Nc1ccc(F)c(F)c1 ZINC000019075097 170084714 /nfs/dbraw/zinc/08/47/14/170084714.db2.gz GIRJYYKCEHVIOW-UHFFFAOYSA-N 0 0 200.188 2.106 40 0 BEABRN CCNC(=O)[C@@H](C)Sc1ccc(OC)cc1 ZINC000020039817 170090135 /nfs/dbraw/zinc/09/01/35/170090135.db2.gz 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CCOC(=N)Cc1ccc(OC)c(OC)c1 ZINC000037928036 170180456 /nfs/dbraw/zinc/18/04/56/170180456.db2.gz WABGXUUHWJFCBW-UHFFFAOYSA-N 0 0 223.272 2.260 40 0 BEABRN CCOC(=O)C=C(N)c1c(C)[nH]c2ccccc21 ZINC000104080333 170182848 /nfs/dbraw/zinc/18/28/48/170182848.db2.gz RQHHYENZFCUVLS-FLIBITNWSA-N 0 0 244.294 2.339 40 0 BEABRN CCOC(=O)C(=O)Sc1ccc(F)cc1 ZINC000095731177 170184271 /nfs/dbraw/zinc/18/42/71/170184271.db2.gz OYGYCARSBLYWSZ-UHFFFAOYSA-N 0 0 228.244 2.008 40 0 BEABRN CCOC(=O)C(=O)c1ccc(Cl)c(OC)c1 ZINC000043504301 170184607 /nfs/dbraw/zinc/18/46/07/170184607.db2.gz LDZDGWXXOATHOA-UHFFFAOYSA-N 0 0 242.658 2.094 40 0 BEABRN CCOC(=O)C(=O)c1cc(C)c(OC)cc1C ZINC000041269208 170184954 /nfs/dbraw/zinc/18/49/54/170184954.db2.gz ADGJMIPMEPKAPK-UHFFFAOYSA-N 0 0 236.267 2.058 40 0 BEABRN CCOC(=O)C(C)(/C=C/C(C)C)C(=O)OCC ZINC000001600406 170185481 /nfs/dbraw/zinc/18/54/81/170185481.db2.gz ACWSITKGBGYMAF-CMDGGOBGSA-N 0 0 242.315 2.331 40 0 BEABRN CCOC(=O)C1(C(=O)OCC)CC=C(Cl)C1 ZINC000036373869 170189671 /nfs/dbraw/zinc/18/96/71/170189671.db2.gz GOBXMKQXTWZEJX-UHFFFAOYSA-N 0 0 246.690 2.016 40 0 BEABRN CCOC(=O)C1(C(=O)OCC)CC=CC[C@H]1C ZINC000005014712 170189693 /nfs/dbraw/zinc/18/96/93/170189693.db2.gz LKVLDEBTDJKEII-SNVBAGLBSA-N 0 0 240.299 2.085 40 0 BEABRN CCOC(=O)CCCOc1ccc(C=O)cc1 ZINC000034577085 170202465 /nfs/dbraw/zinc/20/24/65/170202465.db2.gz QELMYVTXAHKHBG-UHFFFAOYSA-N 0 0 236.267 2.221 40 0 BEABRN CCOC(=O)CCOc1ccccc1F ZINC000036667492 170211225 /nfs/dbraw/zinc/21/12/25/170211225.db2.gz CWSZOOPSLRBJRR-UHFFFAOYSA-N 0 0 212.220 2.158 40 0 BEABRN CCOC(=O)CCc1ccc(C)c(OC)c1 ZINC000199566322 170211583 /nfs/dbraw/zinc/21/15/83/170211583.db2.gz CEYVFTRIHOWJCC-UHFFFAOYSA-N 0 0 222.284 2.499 40 0 BEABRN CCOC(=O)CC[C@H](F)CCOC(=O)CC ZINC000072283995 170211589 /nfs/dbraw/zinc/21/15/89/170211589.db2.gz LBVYKLFUQACTQF-VIFPVBQESA-N 0 0 234.267 2.011 40 0 BEABRN CCOC(=O)CCc1cccc(OC)c1OC ZINC000000395592 170212241 /nfs/dbraw/zinc/21/22/41/170212241.db2.gz SLDGGTLYQAVFLQ-UHFFFAOYSA-N 0 0 238.283 2.200 40 0 BEABRN CCOC(=O)CN(N=O)c1ccc(C)cc1 ZINC000005047829 170217902 /nfs/dbraw/zinc/21/79/02/170217902.db2.gz DCXADGUAIHPZFO-UHFFFAOYSA-N 0 0 222.244 2.046 40 0 BEABRN CCOC(=O)CNc1cc(C)ccc1C ZINC000001732064 170226870 /nfs/dbraw/zinc/22/68/70/170226870.db2.gz NPBOVOYOCZEBTK-UHFFFAOYSA-N 0 0 207.273 2.278 40 0 BEABRN CCOC(=O)CNc1ccc(CC)cc1 ZINC000020053776 170227126 /nfs/dbraw/zinc/22/71/26/170227126.db2.gz OLYBAEMPKZDLLY-UHFFFAOYSA-N 0 0 207.273 2.224 40 0 BEABRN CCOC(=O)COc1cc(C)nc2ccccc21 ZINC000217445243 170228605 /nfs/dbraw/zinc/22/86/05/170228605.db2.gz PTSFJPFXYUJVDL-UHFFFAOYSA-N 0 0 245.278 2.485 40 0 BEABRN CCOC(=O)C[C@H]1C[C@@H](C(=O)OCC)C1(C)C ZINC000001627027 170234555 /nfs/dbraw/zinc/23/45/55/170234555.db2.gz FJYUJCOPVWAEOU-ZJUUUORDSA-N 0 0 242.315 2.165 40 0 BEABRN CCOC(=O)Cc1cc(F)c(F)c(F)c1F ZINC000043503668 170235182 /nfs/dbraw/zinc/23/51/82/170235182.db2.gz XJEMEXAJHAZANK-UHFFFAOYSA-N 0 0 236.164 2.349 40 0 BEABRN CCOC(=O)Cc1c(F)ccc(F)c1F ZINC000034376317 170235254 /nfs/dbraw/zinc/23/52/54/170235254.db2.gz PZHKLKSPMNFVMN-UHFFFAOYSA-N 0 0 218.174 2.210 40 0 BEABRN CCOC(=O)Cc1ccc(F)c(F)c1 ZINC000043503479 170235285 /nfs/dbraw/zinc/23/52/85/170235285.db2.gz LKVYMQOKFNCQTH-UHFFFAOYSA-N 0 0 200.184 2.070 40 0 BEABRN CCOC(=O)Cc1ccnc(Cl)c1C ZINC000095763961 170235801 /nfs/dbraw/zinc/23/58/01/170235801.db2.gz KCWTZOKIHZDDBV-UHFFFAOYSA-N 0 0 213.664 2.149 40 0 BEABRN CCOC(=O)Cc1ccc(OC)c(C)c1 ZINC000043503596 170236362 /nfs/dbraw/zinc/23/63/62/170236362.db2.gz DNPQGUQGWRSDGD-UHFFFAOYSA-N 0 0 208.257 2.109 40 0 BEABRN CCOC(=O)N1CC[C@H]2Nc3ccccc3[C@H]2C1 ZINC000044563930 170240335 /nfs/dbraw/zinc/24/03/35/170240335.db2.gz VBDDIOPVRQTWKP-DGCLKSJQSA-N 0 0 246.310 2.427 40 0 BEABRN CCOC(=O)[C@@H](C(C)C)n1nc(C)cc1C ZINC000012399038 170245049 /nfs/dbraw/zinc/24/50/49/170245049.db2.gz HFZVYBHEIZVBKB-LLVKDONJSA-N 0 0 224.304 2.260 40 0 BEABRN CCOC(=O)[C@@H](C)Sc1ccccn1 ZINC000049851685 170248388 /nfs/dbraw/zinc/24/83/88/170248388.db2.gz 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170377219 /nfs/dbraw/zinc/37/72/19/170377219.db2.gz BXEXDJJGFLIHJB-UHFFFAOYSA-N 0 0 235.327 2.080 40 0 BEABRN CCOCCCOc1ccc(C=O)cc1 ZINC000008731425 170383966 /nfs/dbraw/zinc/38/39/66/170383966.db2.gz AALLBNIVMUXAMN-UHFFFAOYSA-N 0 0 208.257 2.305 40 0 BEABRN CCOCCSc1nsc(Cl)n1 ZINC000071980753 170424580 /nfs/dbraw/zinc/42/45/80/170424580.db2.gz OVIIDWNAJYDZAI-UHFFFAOYSA-N 0 0 224.738 2.320 40 0 BEABRN CCOP(=O)(CC(=O)C1CC1)OCC ZINC000001642208 170469578 /nfs/dbraw/zinc/46/95/78/170469578.db2.gz MEOUMIDMNOIQIQ-UHFFFAOYSA-N 0 0 220.205 2.232 40 0 BEABRN CCOc1ccc(-c2cc(N)n[nH]2)cc1OCC ZINC000005525829 170531261 /nfs/dbraw/zinc/53/12/61/170531261.db2.gz VOCSPFTUTQFBJK-UHFFFAOYSA-N 0 0 247.298 2.456 40 0 BEABRN CCOc1ccc(C=O)c2cccnc12 ZINC000083224155 170540372 /nfs/dbraw/zinc/54/03/72/170540372.db2.gz JMOLMISJTXFEFR-UHFFFAOYSA-N 0 0 201.225 2.446 40 0 BEABRN CC[C@@H](C)c1nc(Cl)n(-c2ncccn2)n1 ZINC000022125467 170806487 /nfs/dbraw/zinc/80/64/87/170806487.db2.gz JFZKTSFNMPECTG-SSDOTTSWSA-N 0 0 237.694 2.224 40 0 BEABRN CC[C@@](C)(OC)C(=O)Nc1ccc(OC)cc1 ZINC000170228943 171191382 /nfs/dbraw/zinc/19/13/82/171191382.db2.gz FNLWHZRUHPMQRW-CYBMUJFWSA-N 0 0 237.299 2.449 40 0 BEABRN CC[C@H](C)C(=O)Nc1ccc(N)cc1F ZINC000020157255 171256017 /nfs/dbraw/zinc/25/60/17/171256017.db2.gz YRFARRNULJALDL-ZETCQYMHSA-N 0 0 210.252 2.393 40 0 BEABRN CC[C@H](C)NC(=O)C(=O)Nc1cccc(C)c1C ZINC000009994862 171321463 /nfs/dbraw/zinc/32/14/63/171321463.db2.gz PXKUHZIIJKUWDC-JTQLQIEISA-N 0 0 248.326 2.157 40 0 BEABRN CC[C@H](C)NC(=O)C(=O)Nc1cc(C)ccc1C ZINC000009995737 171321529 /nfs/dbraw/zinc/32/15/29/171321529.db2.gz LEFLQGBTEAGYHY-NSHDSACASA-N 0 0 248.326 2.157 40 0 BEABRN CC[C@H](C)NC(=O)Cc1ccccc1F ZINC000046463995 171327931 /nfs/dbraw/zinc/32/79/31/171327931.db2.gz NTUYIRKVIRVWHP-VIFPVBQESA-N 0 0 209.264 2.283 40 0 BEABRN CC[C@H](C)NC(=O)c1cc(Cl)ccc1N ZINC000020155191 171336120 /nfs/dbraw/zinc/33/61/20/171336120.db2.gz LGJZMWZAGFGREJ-ZETCQYMHSA-N 0 0 226.707 2.451 40 0 BEABRN 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