smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(CC)C(=O)N1CC(OCC(=O)NC)C1 ZINC000095408068 168334100 /nfs/dbraw/zinc/33/41/00/168334100.db2.gz HQIGWHHHSZJUHX-UHFFFAOYSA-N 0 0 242.319 0.396 50 0 BCAARN Cc1nn(C)c2nc(C)nc(N(C)CCCO)c12 ZINC000072430848 398180234 /nfs/dbraw/zinc/18/02/34/398180234.db2.gz BYUBXXLDYDJHII-UHFFFAOYSA-N 0 0 249.318 0.799 50 0 BCAARN Cc1cc(CSc2nnnn2C)no1 ZINC000048354745 178053201 /nfs/dbraw/zinc/05/32/01/178053201.db2.gz BOEROPAXCWNOIZ-UHFFFAOYSA-N 0 0 211.250 0.799 50 0 BCAARN CO[C@@H](C)C(=O)Nc1ccn(CC[NH+](C)C)n1 ZINC000119984071 398164737 /nfs/dbraw/zinc/16/47/37/398164737.db2.gz FZCFTHQWDFBZBY-VIFPVBQESA-N 0 0 240.307 0.418 50 0 BCAARN C[C@]1(O)N(N)C(=O)O[C@]1(C)c1cccnc1 ZINC000004709103 398166954 /nfs/dbraw/zinc/16/69/54/398166954.db2.gz RWKZLVAKWFBSCJ-NXEZZACHSA-N 0 0 223.232 0.331 50 0 BCAARN Cc1cc(F)ccc1C(=O)NC(C)(CO)CO ZINC000097371380 178081562 /nfs/dbraw/zinc/08/15/62/178081562.db2.gz YULINVKHJCXVKI-UHFFFAOYSA-N 0 0 241.262 0.607 50 0 BCAARN Cc1cc(N)nc(SCCS(C)(=O)=O)n1 ZINC000071858226 178109938 /nfs/dbraw/zinc/10/99/38/178109938.db2.gz NKOKXVMGZVGBGO-UHFFFAOYSA-N 0 0 247.345 0.504 50 0 BCAARN Cc1cc(NC(=O)C(=O)NCC2CCC2)no1 ZINC000048002488 178123791 /nfs/dbraw/zinc/12/37/91/178123791.db2.gz AILLBDYZIBTXNT-UHFFFAOYSA-N 0 0 237.259 0.838 50 0 BCAARN Cc1cc(NC(=O)Cn2ccnc2)n(C)n1 ZINC000048373862 178136431 /nfs/dbraw/zinc/13/64/31/178136431.db2.gz UYTQPRORWOHPAA-UHFFFAOYSA-N 0 0 219.248 0.564 50 0 BCAARN CONS(=O)(=O)c1ccc(N)cc1 ZINC000074938204 398210127 /nfs/dbraw/zinc/21/01/27/398210127.db2.gz YYYQBXAUFICDAX-UHFFFAOYSA-N 0 0 202.235 0.109 50 0 BCAARN Cc1nc(CN[C@@H](CCO)C(C)C)no1 ZINC000097096342 398225211 /nfs/dbraw/zinc/22/52/11/398225211.db2.gz MOQRNXFMLBYIQZ-VIFPVBQESA-N 0 0 213.281 0.875 50 0 BCAARN CCOC(=O)c1coc2nc(N)nc(N)c12 ZINC000255190503 187330323 /nfs/dbraw/zinc/33/03/23/187330323.db2.gz XPSQXOQMQTXUNJ-UHFFFAOYSA-N 0 0 222.204 0.564 50 0 BCAARN Cc1cc(N[C@@H]2C=C[C@H](CO)C2)n2ncnc2n1 ZINC000095406838 178181209 /nfs/dbraw/zinc/18/12/09/178181209.db2.gz GGLMFQYXSTUBAP-VHSXEESVSA-N 0 0 245.286 0.782 50 0 BCAARN Cc1c(CO)nn(C)c1Br ZINC000526059812 361738365 /nfs/dbraw/zinc/73/83/65/361738365.db2.gz NGXXDBGNDGSUEX-UHFFFAOYSA-N 0 0 205.055 0.983 50 0 BCAARN Cc1cc(OC[C@H]2COC(C)(C)O2)nc(N)n1 ZINC000071788767 178211849 /nfs/dbraw/zinc/21/18/49/178211849.db2.gz DVQDHDJUHCONAQ-QMMMGPOBSA-N 0 0 239.275 0.898 50 0 BCAARN CC[C@H](C(=O)OCc1nnc(C)[nH]1)N(C)C ZINC000170609494 361800583 /nfs/dbraw/zinc/80/05/83/361800583.db2.gz WMQRLNXJBSPEQL-MRVPVSSYSA-N 0 0 226.280 0.497 50 0 BCAARN CC(C)(C)OC(=O)N1C[C@@H](O)CC1=O ZINC000014507998 259305654 /nfs/dbraw/zinc/30/56/54/259305654.db2.gz GUVYWSACSIYEDN-LURJTMIESA-N 0 0 201.222 0.515 50 0 BCAARN COC(=O)[C@H](NCc1cccnc1C)[C@@H](C)O ZINC000170608737 361802009 /nfs/dbraw/zinc/80/20/09/361802009.db2.gz QRVRJPANBAHCTK-MWLCHTKSSA-N 0 0 238.287 0.402 50 0 BCAARN CCC(CO)(CO)NC(=O)[C@@H]1C[C@H]1C1CC1 ZINC000097138285 398243093 /nfs/dbraw/zinc/24/30/93/398243093.db2.gz FINQSCIDKDIGKG-VHSXEESVSA-N 0 0 227.304 0.282 50 0 BCAARN CC(=O)c1nnn(-c2nonc2C)c1C ZINC000000035179 398240650 /nfs/dbraw/zinc/24/06/50/398240650.db2.gz UPUPRSCJOLXKDD-UHFFFAOYSA-N 0 0 207.193 0.470 50 0 BCAARN Cc1cc2ncc(NS(C)(=O)=O)cn2n1 ZINC000206738997 178303275 /nfs/dbraw/zinc/30/32/75/178303275.db2.gz MGYOYIYWDRTHQJ-UHFFFAOYSA-N 0 0 226.261 0.409 50 0 BCAARN Cc1ccc(-c2nnn(CCO)n2)cc1N ZINC000015108174 178342224 /nfs/dbraw/zinc/34/22/24/178342224.db2.gz SFLHJGROLWNVEF-UHFFFAOYSA-N 0 0 219.248 0.223 50 0 BCAARN Cc1ccc(/C=C2/NC(=O)[C@@H](C)NC2=O)cc1 ZINC000000486265 178356122 /nfs/dbraw/zinc/35/61/22/178356122.db2.gz IDOBWAUYSIECOT-MXFUOJGSSA-N 0 0 230.267 0.970 50 0 BCAARN Cc1ccc(C(=O)NCCN2CCNC2=O)cc1 ZINC000000146329 178407929 /nfs/dbraw/zinc/40/79/29/178407929.db2.gz ONFCNHRVFSKUIR-UHFFFAOYSA-N 0 0 247.298 0.750 50 0 BCAARN Nc1cc(=O)[nH]c(=O)n1Cc1ccccc1 ZINC000000134154 342676278 /nfs/dbraw/zinc/67/62/78/342676278.db2.gz QMKJOZVQZBJSEC-UHFFFAOYSA-N 0 0 217.228 0.167 50 0 in-vitro BCAARN Cc1ccc2c(c1)nnc1n[nH]c(=O)n12 ZINC000000133547 342676401 /nfs/dbraw/zinc/67/64/01/342676401.db2.gz LIMVDEOVADSQPB-UHFFFAOYSA-N 0 0 201.189 0.274 50 0 BCAARN CC(=O)Cc1ncn(-c2cc(C)on2)n1 ZINC000000140950 342676780 /nfs/dbraw/zinc/67/67/80/342676780.db2.gz RYCXPURJFYPSKV-UHFFFAOYSA-N 0 0 206.205 0.695 50 0 BCAARN O=c1[nH]cc(NCc2ccccc2)c(=O)[nH]1 ZINC000000163917 342678776 /nfs/dbraw/zinc/67/87/76/342678776.db2.gz PBRBBWKUUQNONR-UHFFFAOYSA-N 0 0 217.228 0.675 50 0 BCAARN CN(C)c1ccc2c(c1)c(=O)[nH][nH]c2=O ZINC000000168837 342678915 /nfs/dbraw/zinc/67/89/15/342678915.db2.gz YUHXSGIOAZZWRU-UHFFFAOYSA-N 0 0 205.217 0.695 50 0 BCAARN COC(=O)c1ccccc1S(C)(=O)=O ZINC000000169146 342679046 /nfs/dbraw/zinc/67/90/46/342679046.db2.gz XFZSGPKVIDVBEG-UHFFFAOYSA-N 0 0 214.242 0.877 50 0 BCAARN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)C1 ZINC000000179336 342679580 /nfs/dbraw/zinc/67/95/80/342679580.db2.gz WFRBNMUTXYHEHM-SECBINFHSA-N 0 0 239.271 0.845 50 0 BCAARN COC(=O)[C@H]1C(=O)NC[C@H]1c1ccc(C)cc1 ZINC000000297539 342682567 /nfs/dbraw/zinc/68/25/67/342682567.db2.gz YGWOXQHOFIPTAL-WDEREUQCSA-N 0 0 233.267 0.998 50 0 BCAARN COC(=O)[C@@H]1C(=O)NC[C@H]1c1ccc(C)cc1 ZINC000000297537 342682651 /nfs/dbraw/zinc/68/26/51/342682651.db2.gz YGWOXQHOFIPTAL-QWRGUYRKSA-N 0 0 233.267 0.998 50 0 BCAARN CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21 ZINC000000312800 342683152 /nfs/dbraw/zinc/68/31/52/342683152.db2.gz CIIBOYDDEVWHOY-UHFFFAOYSA-N 0 0 240.284 0.243 50 0 BCAARN COC(=O)[C@@H]1CCC(=S)N1C(=O)OC ZINC000000385872 342685577 /nfs/dbraw/zinc/68/55/77/342685577.db2.gz UYKQSXYMGJTFGR-YFKPBYRVSA-N 0 0 217.246 0.718 50 0 BCAARN [NH3+][C@H](CC(=O)OCc1ccccc1)C(=O)[O-] ZINC000000402733 342686701 /nfs/dbraw/zinc/68/67/01/342686701.db2.gz VGALFAWDSNRXJK-SECBINFHSA-N 0 0 223.228 0.532 50 0 BCAARN Cn1c(SCC(N)=O)nnc1-c1ccncc1 ZINC000000422616 342687382 /nfs/dbraw/zinc/68/73/82/342687382.db2.gz XLKMEHXPPDZPBF-UHFFFAOYSA-N 0 0 249.299 0.455 50 0 BCAARN Cc1[nH]c(=O)[nH]c(=O)c1Br ZINC000000032330 342670322 /nfs/dbraw/zinc/67/03/22/342670322.db2.gz HEAXNUZNYDEXFG-UHFFFAOYSA-N 0 0 205.011 0.134 50 0 biogenic,in-vitro BCAARN NC(=S)NNC(=S)Nc1ccc(F)cc1 ZINC000000046167 342671212 /nfs/dbraw/zinc/67/12/12/342671212.db2.gz IUBRKXPNPOHVIY-UHFFFAOYSA-N 0 0 244.320 0.860 50 0 BCAARN COC(=O)[C@H](C)N(C#N)c1nc(C)cc(C)n1 ZINC000000068509 342672725 /nfs/dbraw/zinc/67/27/25/342672725.db2.gz CLGIXXUWUYJXQO-VIFPVBQESA-N 0 0 234.259 0.942 50 0 BCAARN COC(=O)c1sc(N)c(C(N)=O)c1C ZINC000000995034 342695477 /nfs/dbraw/zinc/69/54/77/342695477.db2.gz GSUYRBSXOWIWDM-UHFFFAOYSA-N 0 0 214.246 0.524 50 0 BCAARN COC(=O)Cn1nc(Cl)nc1Cl ZINC000002368052 342719075 /nfs/dbraw/zinc/71/90/75/342719075.db2.gz UQLJFHOEIHVNIK-UHFFFAOYSA-N 0 0 210.020 0.758 50 0 BCAARN CC(=O)OCC(C)(COC(C)=O)COC(C)=O ZINC000001627110 342706191 /nfs/dbraw/zinc/70/61/91/342706191.db2.gz PXZWZRWNBAERBU-UHFFFAOYSA-N 0 0 246.259 0.682 50 0 BCAARN Cn1cc(S(=O)(=O)NCC2CC2)cn1 ZINC000048010229 342713619 /nfs/dbraw/zinc/71/36/19/342713619.db2.gz NHXDWDQAMYQZAY-UHFFFAOYSA-N 0 0 215.278 0.108 50 0 BCAARN COCCn1cnnc1CN[C@H]1CCCOC1 ZINC000584902780 342714226 /nfs/dbraw/zinc/71/42/26/342714226.db2.gz PWGVZBMANQVZHW-JTQLQIEISA-N 0 0 240.307 0.193 50 0 BCAARN COC(=O)[C@@H](C)NC(=O)Cc1ccccc1 ZINC000002159784 342716324 /nfs/dbraw/zinc/71/63/24/342716324.db2.gz DLCNTEDUKYKOIF-SECBINFHSA-N 0 0 221.256 0.907 50 0 BCAARN Cc1ccc(N)cc1NS(C)(=O)=O ZINC000002158933 342716348 /nfs/dbraw/zinc/71/63/48/342716348.db2.gz GQZVKPMCUDEXBW-UHFFFAOYSA-N 0 0 200.263 0.949 50 0 BCAARN C[C@@]1(c2ccc(O)cc2)NC(=O)NC1=O ZINC000004006325 342740700 /nfs/dbraw/zinc/74/07/00/342740700.db2.gz AZPQSNJXATVULS-JTQLQIEISA-N 0 0 206.201 0.447 50 0 BCAARN O=C(N1CCC(=O)N1)C(Cl)(Cl)Cl ZINC000004051350 342741250 /nfs/dbraw/zinc/74/12/50/342741250.db2.gz BFQKFJRAGCHRJU-UHFFFAOYSA-N 0 0 231.466 0.620 50 0 BCAARN O=C1C=C[C@@H]2O[C@H](c3ccccc3)[C@@H](O)[C@@H]2O1 ZINC000004098425 342742335 /nfs/dbraw/zinc/74/23/35/342742335.db2.gz ZKIRVBNLJKGIEM-WKSBVSIWSA-N 0 0 232.235 0.969 50 0 biogenic,in-vitro BCAARN CC(C)(C)OC(=O)N1CC[NH2+][C@H](C(=O)[O-])C1 ZINC000004202264 342743643 /nfs/dbraw/zinc/74/36/43/342743643.db2.gz YRYAXQJXMBETAT-ZETCQYMHSA-N 0 0 230.264 0.280 50 0 BCAARN Cn1c(C[C@H]2CCS(=O)(=O)C2)n[nH]c1=S ZINC000004218388 342744525 /nfs/dbraw/zinc/74/45/25/342744525.db2.gz WSRXPHKXLOIZHZ-ZCFIWIBFSA-N 0 0 247.345 0.455 50 0 BCAARN CCC(CC)NC(=O)[C@H](C)NC(C)=O ZINC000068518307 168382562 /nfs/dbraw/zinc/38/25/62/168382562.db2.gz DUIYULDOSKIRIC-ZETCQYMHSA-N 0 0 200.282 0.816 50 0 BCAARN COC(=O)C1=C(O)CS[C@@H](C)S1 ZINC000004323320 342746755 /nfs/dbraw/zinc/74/67/55/342746755.db2.gz QAORXAAHCNWEAV-INEUFUBQSA-N 0 0 206.288 0.923 50 0 BCAARN CC(=O)Nc1c(C)ccc(S(N)(=O)=O)c1C ZINC000004418950 342747638 /nfs/dbraw/zinc/74/76/38/342747638.db2.gz PRMPKGJTBMEUJD-UHFFFAOYSA-N 0 0 242.300 0.909 50 0 BCAARN O=C([O-])c1cccc(C(=O)N2CC[NH2+]CC2)c1 ZINC000002456222 342720982 /nfs/dbraw/zinc/72/09/82/342720982.db2.gz NSOCCKDGIKMYLV-UHFFFAOYSA-N 0 0 234.255 0.430 50 0 BCAARN CN(C)S(=O)(=O)c1ccc(F)c2nonc21 ZINC000002512552 342721785 /nfs/dbraw/zinc/72/17/85/342721785.db2.gz YZWANFXENNWOOR-UHFFFAOYSA-N 0 0 245.235 0.612 50 0 BCAARN Cc1cc(C)n2nc(CCCO)nc2n1 ZINC000002534255 342723066 /nfs/dbraw/zinc/72/30/66/342723066.db2.gz HNSUEZTWRUXEHD-UHFFFAOYSA-N 0 0 206.249 0.666 50 0 BCAARN Nc1nc(N)nc(-c2ccccc2F)n1 ZINC000002540487 342723579 /nfs/dbraw/zinc/72/35/79/342723579.db2.gz PWZNTESZSJQVGW-UHFFFAOYSA-N 0 0 205.196 0.842 50 0 BCAARN COC(=O)[C@@H](O)COCc1ccccc1 ZINC000002559479 342724125 /nfs/dbraw/zinc/72/41/25/342724125.db2.gz ACBWWWIGOQIBMS-JTQLQIEISA-N 0 0 210.229 0.737 50 0 BCAARN COC(=O)CCCSCC(=O)OC ZINC000002564143 342724531 /nfs/dbraw/zinc/72/45/31/342724531.db2.gz FBMVQXLEJUVNRY-UHFFFAOYSA-N 0 0 206.263 0.846 50 0 BCAARN CON(C)C(=O)CNC(=O)OC(C)(C)C ZINC000002568281 342724685 /nfs/dbraw/zinc/72/46/85/342724685.db2.gz XJVZHKXGDQXSNT-UHFFFAOYSA-N 0 0 218.253 0.531 50 0 BCAARN COC(=O)c1nn(C)cc1Br ZINC000002578437 342725579 /nfs/dbraw/zinc/72/55/79/342725579.db2.gz PFKHXPUGZRGBPX-UHFFFAOYSA-N 0 0 219.038 0.969 50 0 BCAARN COC(=O)c1cn(-c2nc(C)cc(C)n2)nn1 ZINC000003883713 342738882 /nfs/dbraw/zinc/73/88/82/342738882.db2.gz YPZMDXXWLAHBPI-UHFFFAOYSA-N 0 0 233.231 0.461 50 0 BCAARN CCN(CC)S(=O)(=O)c1ccc(N)c(N)c1 ZINC000003885611 342738912 /nfs/dbraw/zinc/73/89/12/342738912.db2.gz AMLGOCJQWVBKMR-UHFFFAOYSA-N 0 0 243.332 0.882 50 0 BCAARN COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)O ZINC000004977482 342755363 /nfs/dbraw/zinc/75/53/63/342755363.db2.gz MZMWAPNVRMDIPS-BQBZGAKWSA-N 0 0 233.264 0.434 50 0 BCAARN O=c1[nH]cncc1I ZINC000005294982 342761615 /nfs/dbraw/zinc/76/16/15/342761615.db2.gz SMIGOGPUTQXOKF-UHFFFAOYSA-N 0 0 221.985 0.375 50 0 BCAARN Cn1c(=O)[nH]c2c(cnn2-c2ccccc2)c1=O ZINC000005730858 342769076 /nfs/dbraw/zinc/76/90/76/342769076.db2.gz GJXAWGNCRURSDW-UHFFFAOYSA-N 0 0 242.238 0.413 50 0 BCAARN COc1cc(C[C@](C)([NH3+])C(=O)[O-])ccc1O ZINC000006067217 342773241 /nfs/dbraw/zinc/77/32/41/342773241.db2.gz BQHWFYPBSKGBMV-NSHDSACASA-N 0 0 225.244 0.745 50 0 BCAARN CN1C[C@@]2(C)c3ccccc3N(C)[C@]2(O)C1=O ZINC000006183360 342774689 /nfs/dbraw/zinc/77/46/89/342774689.db2.gz RLSDWNAJPQOHGN-STQMWFEESA-N 0 0 232.283 0.555 50 0 BCAARN C[C@H](C(=O)N(C)Cc1ccncc1)n1cncn1 ZINC000042392363 342774852 /nfs/dbraw/zinc/77/48/52/342774852.db2.gz QQGSUEHWLGGZFE-SNVBAGLBSA-N 0 0 245.286 0.893 50 0 BCAARN C[C@H](CC(=O)[O-])CC(=O)N1CCN(C)CC1 ZINC000004723496 342751273 /nfs/dbraw/zinc/75/12/73/342751273.db2.gz ULGZSCJFLFNRJM-VIFPVBQESA-N 0 0 228.292 0.261 50 0 BCAARN CC(C)C(=O)N1CCC[C@@H](C(=O)N(C)C)C1 ZINC000042751812 342780735 /nfs/dbraw/zinc/78/07/35/342780735.db2.gz WAKXJNRZUDVVNB-SNVBAGLBSA-N 0 0 226.320 0.969 50 0 BCAARN Cc1cc(C)n2nc(N3C(=O)CCC3=O)nc2n1 ZINC000006702141 342781094 /nfs/dbraw/zinc/78/10/94/342781094.db2.gz 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Cc1cc([C@H](O)c2cncnc2)nn1C ZINC000300904369 178264581 /nfs/dbraw/zinc/26/45/81/178264581.db2.gz OALQMNAAGLETKB-SNVBAGLBSA-N 0 0 204.233 0.600 50 0 BCAARN Cc1cc2ncc3c(n2n1)C(=O)OCC3 ZINC000020281602 178304290 /nfs/dbraw/zinc/30/42/90/178304290.db2.gz QBMZQCZXJDRGRU-UHFFFAOYSA-N 0 0 203.201 0.751 50 0 BCAARN Cc1ccc(-c2c[n+]([O-])c(N)c(C(N)=O)n2)cc1 ZINC000000331405 178318072 /nfs/dbraw/zinc/31/80/72/178318072.db2.gz YJJPPAWQLINUSS-UHFFFAOYSA-N 0 0 244.254 0.372 50 0 BCAARN CCc1c(C)nc2n(c1=O)CCC[C@H]2O ZINC000077292428 398255529 /nfs/dbraw/zinc/25/55/29/398255529.db2.gz MTOYCHPCXMAGDI-SECBINFHSA-N 0 0 208.261 0.941 50 0 in-vitro BCAARN [NH3+][C@@H](Cc1c(F)cccc1F)C(=O)[O-] ZINC000000113765 342675145 /nfs/dbraw/zinc/67/51/45/342675145.db2.gz RFOVYDPRGDZBLJ-QMMMGPOBSA-N 0 0 201.172 0.919 50 0 BCAARN COC(=O)c1sc2ncn(N)c(=O)c2c1C ZINC000000126686 342675956 /nfs/dbraw/zinc/67/59/56/342675956.db2.gz WCCLAJTVNIHXKC-UHFFFAOYSA-N 0 0 239.256 0.267 50 0 BCAARN O=C(OCc1ccccc1)N1CCNC(=O)C1 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248.348 0.292 50 0 endogenous,in-man BCAARN CC(C)(C)OC(=O)NCCC[C@H]([NH3+])C(=O)[O-] ZINC000001640080 342706716 /nfs/dbraw/zinc/70/67/16/342706716.db2.gz GLZZMUULAVZVTA-ZETCQYMHSA-N 0 0 232.280 0.703 50 0 BCAARN [NH3+][C@H](CC(=O)[O-])C(=O)OCc1ccccc1 ZINC000001731793 342711687 /nfs/dbraw/zinc/71/16/87/342711687.db2.gz NJSRYBIBUXBNSW-SECBINFHSA-N 0 0 223.228 0.532 50 0 BCAARN O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 ZINC000001865980 342713011 /nfs/dbraw/zinc/71/30/11/342713011.db2.gz IFQZEERDQXQTLJ-NSHDSACASA-N 0 0 243.266 0.325 50 0 BCAARN CN(C)C(=O)c1cccc(NCC2(CO)CC2)n1 ZINC000584902509 342713990 /nfs/dbraw/zinc/71/39/90/342713990.db2.gz SBCGLRJXHHFLGA-UHFFFAOYSA-N 0 0 249.314 0.968 50 0 BCAARN CC(C)c1cnc2c(n1)c(=O)n(C)c(=O)n2C ZINC000002024103 342714632 /nfs/dbraw/zinc/71/46/32/342714632.db2.gz PEXUPXUXHBZYNV-UHFFFAOYSA-N 0 0 234.259 0.151 50 0 BCAARN C=CC(=O)OCCOCCOC(=O)C=C ZINC000002038132 342715077 /nfs/dbraw/zinc/71/50/77/342715077.db2.gz LEJBBGNFPAFPKQ-UHFFFAOYSA-N 0 0 214.217 0.461 50 0 BCAARN [NH3+][C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)[O-] ZINC000002387136 342719787 /nfs/dbraw/zinc/71/97/87/342719787.db2.gz KDIYEJQJSZCWGR-VIFPVBQESA-N 0 0 243.284 0.013 50 0 in-vitro BCAARN COCc1cc(=O)[nH]c(-c2cccnc2)n1 ZINC000004023423 342740956 /nfs/dbraw/zinc/74/09/56/342740956.db2.gz TYFJSEBSLWUOFP-UHFFFAOYSA-N 0 0 217.228 0.978 50 0 BCAARN CCS(=O)(=O)N[C@@H]1COc2ccccc2C1 ZINC000035482126 342750199 /nfs/dbraw/zinc/75/01/99/342750199.db2.gz DRQYBHLRAUUWLH-JTQLQIEISA-N 0 0 241.312 0.929 50 0 BCAARN CC(C)CNC(=O)C(=O)NC[C@@H]1CCCO1 ZINC000004142248 342743098 /nfs/dbraw/zinc/74/30/98/342743098.db2.gz IXRUPABMGHVHKD-VIFPVBQESA-N 0 0 228.292 0.054 50 0 BCAARN CCNC(=O)NCCOC(=O)C[C@H](C)OC ZINC000071898396 342743108 /nfs/dbraw/zinc/74/31/08/342743108.db2.gz KGFDQVALBHOXOO-QMMMGPOBSA-N 0 0 232.280 0.274 50 0 BCAARN Cn1c([C@H]2CCS(=O)(=O)C2)n[nH]c1=S ZINC000004218424 342744498 /nfs/dbraw/zinc/74/44/98/342744498.db2.gz DKBGWDGEMVCULB-YFKPBYRVSA-N 0 0 233.318 0.380 50 0 BCAARN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccc(O)cc1 ZINC000004241712 342745219 /nfs/dbraw/zinc/74/52/19/342745219.db2.gz IJVDKAOETNQRCC-VHSXEESVSA-N 0 0 207.229 0.780 50 0 BCAARN [NH3+][C@H](Cc1cccc(F)c1F)C(=O)[O-] ZINC000004255311 342745660 /nfs/dbraw/zinc/74/56/60/342745660.db2.gz KSUXKFDPNKLPHX-SSDOTTSWSA-N 0 0 201.172 0.919 50 0 BCAARN CCC(CC)NC(=O)c1ccc(=O)n(C)n1 ZINC000048090686 168385361 /nfs/dbraw/zinc/38/53/61/168385361.db2.gz FSHHCBXVRHULHB-UHFFFAOYSA-N 0 0 223.276 0.699 50 0 BCAARN CC(=O)N1c2ccccc2C2(OCCO2)C1=O ZINC000004385358 342747503 /nfs/dbraw/zinc/74/75/03/342747503.db2.gz ASLFAJACCKDGPB-UHFFFAOYSA-N 0 0 233.223 0.779 50 0 BCAARN [NH3+][C@@H](CSCCc1ccccn1)C(=O)[O-] ZINC000002491358 342721235 /nfs/dbraw/zinc/72/12/35/342721235.db2.gz LZHOUAHZPZIFRR-VIFPVBQESA-N 0 0 226.301 0.769 50 0 BCAARN NS(=O)(=O)c1c(Cl)nc2sccn21 ZINC000002509365 342721786 /nfs/dbraw/zinc/72/17/86/342721786.db2.gz ZVRHRYRTZTWAHL-UHFFFAOYSA-N 0 0 237.693 0.697 50 0 BCAARN [NH3+][C@@H](Cc1ccccc1)[C@@H](O)CC(=O)[O-] ZINC000002526314 342722434 /nfs/dbraw/zinc/72/24/34/342722434.db2.gz JAJQQUQHMLWDFB-UWVGGRQHSA-N 0 0 209.245 0.392 50 0 in-vitro BCAARN CC(C)(C)OC(=O)NCC[C@H]([NH3+])C(=O)[O-] ZINC000002560678 342724305 /nfs/dbraw/zinc/72/43/05/342724305.db2.gz ICJFZQLAIOCZNG-LURJTMIESA-N 0 0 218.253 0.313 50 0 BCAARN C=COCCNC(=O)C(=O)NCc1ccco1 ZINC000002906240 342727819 /nfs/dbraw/zinc/72/78/19/342727819.db2.gz SFSSWTJOQLSKSN-UHFFFAOYSA-N 0 0 238.243 0.172 50 0 BCAARN COc1cccc(NC(=O)C(=O)NC2CC2)c1 ZINC000002991490 342729236 /nfs/dbraw/zinc/72/92/36/342729236.db2.gz OUFPIFBYPZSFEY-UHFFFAOYSA-N 0 0 234.255 0.912 50 0 BCAARN O=C(CC(=O)C(F)(F)F)N1CCOCC1 ZINC000003050247 342729982 /nfs/dbraw/zinc/72/99/82/342729982.db2.gz HJVPEHBWJHFRFJ-UHFFFAOYSA-N 0 0 225.166 0.367 50 0 BCAARN [NH3+][C@H](Cc1ccc2c(c1)OCO2)C(=O)[O-] ZINC000003051325 342730056 /nfs/dbraw/zinc/73/00/56/342730056.db2.gz XHBLRJRZRFZSGW-SSDOTTSWSA-N 0 0 209.201 0.370 50 0 BCAARN Nc1ccc2nc3n(c(=O)c2c1)CCC3 ZINC000003108512 342730612 /nfs/dbraw/zinc/73/06/12/342730612.db2.gz MZDIDJBTSUNVDE-UHFFFAOYSA-N 0 0 201.229 0.925 50 0 BCAARN CCCn1c(=O)[nH]nc1S[C@@H]1CCOC1=O ZINC000007532280 361871585 /nfs/dbraw/zinc/87/15/85/361871585.db2.gz CPEQVKQAKMKFHI-ZCFIWIBFSA-N 0 0 243.288 0.389 50 0 BCAARN O=S1(=O)CC[C@H](Nc2cccc(O)c2)C1 ZINC000003865834 342738460 /nfs/dbraw/zinc/73/84/60/342738460.db2.gz JTSYXNVVWXAZHM-VIFPVBQESA-N 0 0 227.285 0.991 50 0 BCAARN O=S1(=O)CC[C@@H](Nc2cccc(O)c2)C1 ZINC000003865833 342738462 /nfs/dbraw/zinc/73/84/62/342738462.db2.gz JTSYXNVVWXAZHM-SECBINFHSA-N 0 0 227.285 0.991 50 0 BCAARN CN(C)S(=O)(=O)c1cccc(N)c1 ZINC000003880452 342738667 /nfs/dbraw/zinc/73/86/67/342738667.db2.gz APIVVDFBBPFBDZ-UHFFFAOYSA-N 0 0 200.263 0.519 50 0 BCAARN Cc1ccc(N)cc1S(=O)(=O)N(C)C ZINC000003885364 342738884 /nfs/dbraw/zinc/73/88/84/342738884.db2.gz SNBPDMLVDOVULQ-UHFFFAOYSA-N 0 0 214.290 0.828 50 0 BCAARN COC(=O)Cc1cc(=O)[nH]c(=S)[nH]1 ZINC000003888508 342739209 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/nfs/dbraw/zinc/14/90/92/188149092.db2.gz SQXUXDRTEDMUMK-KOLCDFICSA-N 0 0 242.319 0.696 50 0 BCAARN CCOC(=O)C1=C([O-])c2cccnc2C1 ZINC000225458335 188181105 /nfs/dbraw/zinc/18/11/05/188181105.db2.gz ZVXZPBMNQFQOSR-MRVPVSSYSA-N 0 0 205.213 1.000 50 0 BCAARN CCn1ccc(C(=O)NCCCOC)n1 ZINC000028575952 188181932 /nfs/dbraw/zinc/18/19/32/188181932.db2.gz ZBYCBGGTISYPSV-UHFFFAOYSA-N 0 0 211.265 0.669 50 0 BCAARN Cc1nn(Cc2cnns2)c(=O)s1 ZINC000287519361 188223754 /nfs/dbraw/zinc/22/37/54/188223754.db2.gz LYXIRJXGDUMDCY-UHFFFAOYSA-N 0 0 214.275 0.513 50 0 BCAARN CN(C)c1nnnn1Cc1cccnc1 ZINC000001387343 353335456 /nfs/dbraw/zinc/33/54/56/353335456.db2.gz JZTSBUCCEHINPZ-UHFFFAOYSA-N 0 0 204.237 0.182 50 0 BCAARN O=C1C[C@H]2C(=O)N(c3ccccc3)C(=O)N2C1 ZINC000001388400 353339005 /nfs/dbraw/zinc/33/90/05/353339005.db2.gz BXJQVUKDXXRURT-JTQLQIEISA-N 0 0 230.223 0.797 50 0 BCAARN O=C1C[S@@](=O)CN1c1ccc(F)cc1 ZINC000004642416 353437197 /nfs/dbraw/zinc/43/71/97/353437197.db2.gz FUKWXBSHGGGVMW-AWEZNQCLSA-N 0 0 213.233 0.879 50 0 BCAARN C[C@H](CNC(=O)[C@@H]1CCCO1)N1CCOCC1 ZINC000046269455 353590418 /nfs/dbraw/zinc/59/04/18/353590418.db2.gz HNBMJJXVNNKHJW-MNOVXSKESA-N 0 0 242.319 0.002 50 0 BCAARN O=C(NC[C@@H]1CCCO1)C(=O)NC1CCCC1 ZINC000002847871 188455679 /nfs/dbraw/zinc/45/56/79/188455679.db2.gz XOQAHTNZATYGJF-JTQLQIEISA-N 0 0 240.303 0.340 50 0 BCAARN COc1ccc(S(N)(=O)=O)c(OC)c1 ZINC000006741210 188458966 /nfs/dbraw/zinc/45/89/66/188458966.db2.gz MGHCDRVTMABICG-UHFFFAOYSA-N 0 0 217.246 0.351 50 0 BCAARN Cc1ccc(NC(=O)/C=C/C(N)=O)cc1 ZINC000000046541 188452752 /nfs/dbraw/zinc/45/27/52/188452752.db2.gz UVQKHZYECKKBBZ-VOTSOKGWSA-N 0 0 204.229 0.975 50 0 BCAARN CC(=O)NCCNC(=O)c1ccc2c(c1)CCO2 ZINC000040498157 188474518 /nfs/dbraw/zinc/47/45/18/188474518.db2.gz NAFJWYQQRKTXIZ-UHFFFAOYSA-N 0 0 248.282 0.487 50 0 BCAARN CC(=O)N1C(=S)NC(=O)[C@@H]1c1ccccc1 ZINC000000161824 188516152 /nfs/dbraw/zinc/51/61/52/188516152.db2.gz QJEOCYPBQFUYTA-VIFPVBQESA-N 0 0 234.280 0.991 50 0 BCAARN CCCCOCc1c(C)[nH]c(=O)[nH]c1=O ZINC000003771441 188518888 /nfs/dbraw/zinc/51/88/88/188518888.db2.gz CSXBATGZLXEIOP-UHFFFAOYSA-N 0 0 212.249 0.688 50 0 BCAARN COC(=O)C1=C(N)CC[C@H](C(=O)OC)C1 ZINC000000136610 363285822 /nfs/dbraw/zinc/28/58/22/363285822.db2.gz STVMASVVMLSFKL-LURJTMIESA-N 0 0 213.233 0.345 50 0 BCAARN CC(=O)C[C@H](C)NC(=O)c1cnn(C)c1C ZINC000270985575 188554824 /nfs/dbraw/zinc/55/48/24/188554824.db2.gz SPXXBUUZPCYSDJ-ZETCQYMHSA-N 0 0 223.276 0.826 50 0 BCAARN CC1(C(=O)NCc2ccc(C(N)=O)cc2)COC1 ZINC000272779953 188556690 /nfs/dbraw/zinc/55/66/90/188556690.db2.gz YIDMLGFARKRIAZ-UHFFFAOYSA-N 0 0 248.282 0.438 50 0 BCAARN CCOC(=O)C(=O)Cn1ccccc1=N ZINC000334158897 358486043 /nfs/dbraw/zinc/48/60/43/358486043.db2.gz LVVVCNXRALWWEA-UHFFFAOYSA-N 0 0 208.217 0.100 50 0 BCAARN C[C@@H]1CN(C(=O)COC(F)F)CCCO1 ZINC000334710409 354506763 /nfs/dbraw/zinc/50/67/63/354506763.db2.gz DLUPCBJMDRXTKB-SSDOTTSWSA-N 0 0 223.219 0.863 50 0 BCAARN C[C@H]1Oc2cc(F)ccc2[C@H]1NC(=O)CO ZINC000335202414 355036082 /nfs/dbraw/zinc/03/60/82/355036082.db2.gz JIZQZBYBZDBEMV-KBUNVGBDSA-N 0 0 225.219 0.756 50 0 BCAARN CC1(C(=O)N2CCO[C@H](CF)C2)COC1 ZINC000335191106 355023903 /nfs/dbraw/zinc/02/39/03/355023903.db2.gz IASBRFWDOYELSF-MRVPVSSYSA-N 0 0 217.240 0.220 50 0 BCAARN O=[N+]([O-])C(Cl)=CC(=C1NCCCN1)[N+](=O)[O-] ZINC000004301291 355513068 /nfs/dbraw/zinc/51/30/68/355513068.db2.gz REZFJCZDPCOFPH-GQCTYLIASA-N 0 0 248.626 0.372 50 0 BCAARN N=C1NS(=O)(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000002446549 181207183 /nfs/dbraw/zinc/20/71/83/181207183.db2.gz KEXNNJMTRHTECK-SSDOTTSWSA-N 0 0 245.691 0.796 50 0 BCAARN [NH2+]=C1CCCN1Cc1[nH]c(=O)[n-]c(=O)c1Cl ZINC000100032379 181206822 /nfs/dbraw/zinc/20/68/22/181206822.db2.gz QQHMKNYGKVVGCZ-UHFFFAOYSA-N 0 0 242.666 0.290 50 0 fda BCAARN COC(=O)CNC(=O)[C@H]1Cc2ccccc2O1 ZINC000035163940 355862678 /nfs/dbraw/zinc/86/26/78/355862678.db2.gz DCQFSGNHHSLRKX-SNVBAGLBSA-N 0 0 235.239 0.279 50 0 BCAARN NC(=O)C1CCN(C(=O)Nc2cccnc2)CC1 ZINC000040474186 181216630 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212.636 0.555 50 0 BCAARN NC(=O)COC(=O)c1cccc(Cl)c1 ZINC000002624259 181237919 /nfs/dbraw/zinc/23/79/19/181237919.db2.gz YIHCTBUUAPJZEZ-UHFFFAOYSA-N 0 0 213.620 0.982 50 0 BCAARN NC(=O)COC(=O)c1ccc(Cl)nc1 ZINC000003275881 181237927 /nfs/dbraw/zinc/23/79/27/181237927.db2.gz PGVOUBFRMMIQJW-UHFFFAOYSA-N 0 0 214.608 0.377 50 0 BCAARN NC(=O)COC(=O)/C=C\c1ccccc1 ZINC000096488272 181238355 /nfs/dbraw/zinc/23/83/55/181238355.db2.gz JPCUSQNRRRUINU-SREVYHEPSA-N 0 0 205.213 0.728 50 0 BCAARN NC(=O)CS(=O)(=O)c1ccccc1F ZINC000042648682 181239128 /nfs/dbraw/zinc/23/91/28/181239128.db2.gz JJOAIQVFPNDTPV-UHFFFAOYSA-N 0 0 217.221 0.085 50 0 BCAARN NC(=O)COc1cccc(N2CCCC2=O)c1 ZINC000007063559 181239822 /nfs/dbraw/zinc/23/98/22/181239822.db2.gz XJEVAMGMWNOKFN-UHFFFAOYSA-N 0 0 234.255 0.678 50 0 BCAARN NC(=O)CCNC(=O)c1cc(F)ccc1F ZINC000096426915 181225988 /nfs/dbraw/zinc/22/59/88/181225988.db2.gz VOLPKIXQHNNMKR-UHFFFAOYSA-N 0 0 228.198 0.570 50 0 BCAARN NC(=O)CCSc1nnc2n1CCCCC2 ZINC000039985655 181226683 /nfs/dbraw/zinc/22/66/83/181226683.db2.gz CNSLLICIDIZZSS-UHFFFAOYSA-N 0 0 240.332 0.972 50 0 BCAARN NC(=O)CCn1cc(C(F)(F)F)ccc1=O ZINC000008705568 181227840 /nfs/dbraw/zinc/22/78/40/181227840.db2.gz OBHWQQBFCCEXFR-UHFFFAOYSA-N 0 0 234.177 0.743 50 0 BCAARN NC(=O)CCc1cc(Br)no1 ZINC000065336804 181228135 /nfs/dbraw/zinc/22/81/35/181228135.db2.gz GCVBGZNEHSVFDZ-UHFFFAOYSA-N 0 0 219.038 0.855 50 0 BCAARN NC(=O)CSc1ncc(Cl)cn1 ZINC000095100000 181240750 /nfs/dbraw/zinc/24/07/50/181240750.db2.gz STXUXDNXNKMCGM-UHFFFAOYSA-N 0 0 203.654 0.707 50 0 BCAARN NC(=O)CSc1ncn(-c2ccccc2)n1 ZINC000000615956 181240761 /nfs/dbraw/zinc/24/07/61/181240761.db2.gz ODTVERPDWZLNIE-UHFFFAOYSA-N 0 0 234.284 0.845 50 0 BCAARN NC(=O)CCn1cnc2sccc2c1=O ZINC000011505690 181228678 /nfs/dbraw/zinc/22/86/78/181228678.db2.gz OBLGJZONNBWVKF-UHFFFAOYSA-N 0 0 223.257 0.333 50 0 BCAARN NC(=O)CN1CCO[C@@H](c2ccccc2)C1 ZINC000029532395 181232666 /nfs/dbraw/zinc/23/26/66/181232666.db2.gz XOLRXDVBEUCEAU-LLVKDONJSA-N 0 0 220.272 0.545 50 0 BCAARN NC(=O)CNC(=O)/C=C/c1cccs1 ZINC000008162228 181233694 /nfs/dbraw/zinc/23/36/94/181233694.db2.gz HCROLPDCKUUCDX-ONEGZZNKSA-N 0 0 210.258 0.363 50 0 BCAARN NC(=O)CNC(=O)Nc1ccc(Cl)cc1 ZINC000000388959 181234143 /nfs/dbraw/zinc/23/41/43/181234143.db2.gz SBUMGSDTWKOTDQ-UHFFFAOYSA-N 0 0 227.651 0.947 50 0 BCAARN NC(=O)Cn1c(=O)cnc2cc(F)c(F)cc21 ZINC000071910975 181247102 /nfs/dbraw/zinc/24/71/02/181247102.db2.gz SKRUEBBIRIIWPW-UHFFFAOYSA-N 0 0 239.181 0.160 50 0 BCAARN NC(=O)Cn1cnc2cc3c(cc21)OCCO3 ZINC000035477246 181247880 /nfs/dbraw/zinc/24/78/80/181247880.db2.gz UICVJDHOUXZSRC-UHFFFAOYSA-N 0 0 233.227 0.293 50 0 BCAARN NC(=O)OCCNC(=O)c1ccc(F)cc1 ZINC000097033145 181263858 /nfs/dbraw/zinc/26/38/58/181263858.db2.gz ZBGKSTHIPHLVJC-UHFFFAOYSA-N 0 0 226.207 0.651 50 0 BCAARN O=C(Nc1ccccn1)[C@H]1CCC(=O)NC1 ZINC000047858259 356306536 /nfs/dbraw/zinc/30/65/36/356306536.db2.gz VIKCRPJUSGZMRC-QMMMGPOBSA-N 0 0 219.244 0.546 50 0 BCAARN COC(=O)N(C)CC(=O)N1C[C@H](C)OC[C@@H]1C 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0.942 50 0 BCAARN O=C([O-])[C@H]1C[NH2+]CCN1Cc1ccccc1 ZINC000022913577 182541178 /nfs/dbraw/zinc/54/11/78/182541178.db2.gz JTSDYZKPLWDUGB-LLVKDONJSA-N 0 0 220.272 0.545 50 0 BCAARN CCOC(=O)CN1CCC2(CC1)OCCO2 ZINC000055562742 170218626 /nfs/dbraw/zinc/21/86/26/170218626.db2.gz ARIPMGYLTDFNHP-UHFFFAOYSA-N 0 0 229.276 0.388 50 0 BCAARN O=C(c1ccc(OCC2CC2)nc1)N1CC(O)C1 ZINC000089794199 182662619 /nfs/dbraw/zinc/66/26/19/182662619.db2.gz QYLITMIMQQJSEZ-UHFFFAOYSA-N 0 0 248.282 0.687 50 0 BCAARN O=C(c1ccc[nH]c1=O)N1CCSCC1 ZINC000048600498 182670012 /nfs/dbraw/zinc/67/00/12/182670012.db2.gz DJDTWZAQLNCLJB-UHFFFAOYSA-N 0 0 224.285 0.564 50 0 BCAARN O=C(c1cnccn1)N1CCc2ncncc2C1 ZINC000096122703 182701754 /nfs/dbraw/zinc/70/17/54/182701754.db2.gz XNZNFFURKNTCJW-UHFFFAOYSA-N 0 0 241.254 0.465 50 0 BCAARN O=C1c2ccccc2N(CN2CCOCC2)C1=O ZINC000019300440 182713474 /nfs/dbraw/zinc/71/34/74/182713474.db2.gz ZRUIMDMDIRQCKV-UHFFFAOYSA-N 0 0 246.266 0.506 50 0 BCAARN CCOC(=O)[C@@H](C)N1C(=O)CSC1=O ZINC000006955552 170247200 /nfs/dbraw/zinc/24/72/00/170247200.db2.gz DAJVXFDTDVZFTL-RXMQYKEDSA-N 0 0 217.246 0.633 50 0 BCAARN O=C(Nc1cccnc1)[C@H]1CCC(=O)NC1 ZINC000047699008 182752375 /nfs/dbraw/zinc/75/23/75/182752375.db2.gz LYXXWRDLUMMRJZ-QMMMGPOBSA-N 0 0 219.244 0.546 50 0 BCAARN O=C1CCS(=O)(=O)C1(Cl)Cl ZINC000005185137 182744805 /nfs/dbraw/zinc/74/48/05/182744805.db2.gz WWZPUDLNBFBLEV-UHFFFAOYSA-N 0 0 203.046 0.505 50 0 BCAARN O=C(/C=C\c1ccccc1)N1CCNC(=O)C1 ZINC000033294246 182757160 /nfs/dbraw/zinc/75/71/60/182757160.db2.gz ARMFLVOHDHRKMX-SREVYHEPSA-N 0 0 230.267 0.658 50 0 BCAARN O=C1NC(=O)[C@]2(CCOc3ccc(F)cc32)N1 ZINC000002574862 182794276 /nfs/dbraw/zinc/79/42/76/182794276.db2.gz LXANPKRCLVQAOG-LLVKDONJSA-N 0 0 236.202 0.643 50 0 in-vitro BCAARN O=C1C[C@H](NNc2ccccc2)C(=O)N1 ZINC000004318110 182785010 /nfs/dbraw/zinc/78/50/10/182785010.db2.gz MMIAHQVOBZBZDO-QMMMGPOBSA-N 0 0 205.217 0.018 50 0 BCAARN O=C1NCCS(=O)(=O)c2ccccc21 ZINC000000397646 182806969 /nfs/dbraw/zinc/80/69/69/182806969.db2.gz XYMMXEGENIJHHZ-UHFFFAOYSA-N 0 0 211.242 0.204 50 0 BCAARN O=C([C@H]1CSC(=O)N1)N1CCCCC1 ZINC000089819116 182816915 /nfs/dbraw/zinc/81/69/15/182816915.db2.gz HGAAJOFYNWDYSG-SSDOTTSWSA-N 0 0 214.290 0.824 50 0 BCAARN O=C1NCCCC[C@H]1Nc1ncccn1 ZINC000000759443 182799827 /nfs/dbraw/zinc/79/98/27/182799827.db2.gz CQHZTBKPWGTHAR-MRVPVSSYSA-N 0 0 206.249 0.557 50 0 BCAARN O=C(c1cccc(F)c1)N1CCNC1=O ZINC000039417656 182803958 /nfs/dbraw/zinc/80/39/58/182803958.db2.gz FRLNMYMBYLOALN-UHFFFAOYSA-N 0 0 208.192 0.991 50 0 BCAARN O=C1OCCN(Cc2ccc3c(c2)OCO3)C1=O ZINC000002864530 182827303 /nfs/dbraw/zinc/82/73/03/182827303.db2.gz OCNHFVSSOAYQGS-UHFFFAOYSA-N 0 0 249.222 0.301 50 0 BCAARN O=C1O[C@@H](CO)[C@@H]2OC3(CCCCC3)O[C@H]12 ZINC000000403970 182835562 /nfs/dbraw/zinc/83/55/62/182835562.db2.gz PPHFUIUOGMRDON-CIUDSAMLSA-N 0 0 228.244 0.349 50 0 BCAARN CCOC(=O)c1nonc1C(=O)OCC ZINC000001304682 170309363 /nfs/dbraw/zinc/30/93/63/170309363.db2.gz GWQHRMDHUWRYPI-UHFFFAOYSA-N 0 0 214.177 0.423 50 0 BCAARN O=S(=O)(CCCO)c1ccc(F)cc1 ZINC000019788754 182888538 /nfs/dbraw/zinc/88/85/38/182888538.db2.gz DUGZZLOFNZVMKQ-UHFFFAOYSA-N 0 0 218.249 0.982 50 0 BCAARN O=S1(=O)NC[C@H](O)c2sccc21 ZINC000020534704 182916122 /nfs/dbraw/zinc/91/61/22/182916122.db2.gz KEPIKQKCKNDGKJ-BYPYZUCNSA-N 0 0 205.260 0.073 50 0 BCAARN O=S1(=O)C[C@H](Nc2ccccc2)[C@H](O)C1 ZINC000004567383 182914332 /nfs/dbraw/zinc/91/43/32/182914332.db2.gz LNXAOEGYXCYWDV-VHSXEESVSA-N 0 0 227.285 0.256 50 0 BCAARN CCCCSc1nnc2n(N)cnn12 ZINC000003088150 168934486 /nfs/dbraw/zinc/93/44/86/168934486.db2.gz KFCRRGAGIXJWTO-UHFFFAOYSA-N 0 0 212.282 0.532 50 0 BCAARN O=c1[nH]cccc1S(=O)(=O)N1CCCCC1 ZINC000098211998 182976889 /nfs/dbraw/zinc/97/68/89/182976889.db2.gz DYBPFWDNNILGMG-UHFFFAOYSA-N 0 0 242.300 0.550 50 0 BCAARN O=c1n(CC(F)F)nnn1-c1ccccc1 ZINC000112770793 183008675 /nfs/dbraw/zinc/00/86/75/183008675.db2.gz BUTYEJVBUBPNKF-UHFFFAOYSA-N 0 0 226.186 0.694 50 0 BCAARN O=c1nncc(NCCc2ccc(F)cc2)[nH]1 ZINC000011991012 183009604 /nfs/dbraw/zinc/00/96/04/183009604.db2.gz NJBFZSOUXHETGV-UHFFFAOYSA-N 0 0 234.234 0.959 50 0 BCAARN O=c1[nH]c2c3ccccc3nc(=S)n2[nH]1 ZINC000101319713 183009875 /nfs/dbraw/zinc/00/98/75/183009875.db2.gz HPMIWFYEPBWMBN-UHFFFAOYSA-N 0 0 218.241 0.860 50 0 BCAARN O=c1ncc(I)c[nH]1 ZINC000012958973 183012107 /nfs/dbraw/zinc/01/21/07/183012107.db2.gz PVHCYDBPRLPQMP-UHFFFAOYSA-N 0 0 221.985 0.375 50 0 BCAARN O=C1CSC(NC2=NNC(=O)SC2)=NN1 ZINC000006562334 183026251 /nfs/dbraw/zinc/02/62/51/183026251.db2.gz JROXYNYFYDXTLA-UHFFFAOYSA-N 0 0 245.289 0.525 50 0 BCAARN OCCCCCn1cc([C@@H]2CCOC2)nn1 ZINC000091707648 183048861 /nfs/dbraw/zinc/04/88/61/183048861.db2.gz AOXRWJMXVHLDSX-SNVBAGLBSA-N 0 0 225.292 0.945 50 0 BCAARN OCC(CO)Nc1ncnc2ccc(F)cc21 ZINC000076063680 183033912 /nfs/dbraw/zinc/03/39/12/183033912.db2.gz ACYWRJSGWXMECV-UHFFFAOYSA-N 0 0 237.234 0.534 50 0 BCAARN OCCOc1ccc(N[C@@H]2CCOC2)cn1 ZINC000096484028 183088616 /nfs/dbraw/zinc/08/86/16/183088616.db2.gz KWHYSKCZGMAOTP-SNVBAGLBSA-N 0 0 224.260 0.654 50 0 BCAARN OC[C@@H](O)COCC(F)(F)C(F)F ZINC000064370208 183113698 /nfs/dbraw/zinc/11/36/98/183113698.db2.gz LCNPYINHENVWOH-SCSAIBSYSA-N 0 0 206.135 0.257 50 0 BCAARN OCCc1cnn(Cc2ccccn2)c1 ZINC000097148515 183101824 /nfs/dbraw/zinc/10/18/24/183101824.db2.gz VKTRPMXEFGWSTK-UHFFFAOYSA-N 0 0 203.245 0.861 50 0 BCAARN OCCN1C(=S)N=NC1c1cccnc1 ZINC000008992401 183102561 /nfs/dbraw/zinc/10/25/61/183102561.db2.gz FTHIYJXEPIKPMY-UHFFFAOYSA-N 0 0 222.273 0.621 50 0 BCAARN CCCCc1c(COC)nc(N)[nH]c1=O ZINC000008618109 169017507 /nfs/dbraw/zinc/01/75/07/169017507.db2.gz MTBAXQNZHKKRDV-UHFFFAOYSA-N 0 0 211.265 0.841 50 0 BCAARN CCCCn1c2nc(N)sc2c(=O)[nH]c1=O ZINC000004843485 169032356 /nfs/dbraw/zinc/03/23/56/169032356.db2.gz IFARPIXDXIDMDO-UHFFFAOYSA-N 0 0 240.288 0.529 50 0 BCAARN CCCCn1nc(C(=O)NCC)ccc1=O ZINC000047654633 169038209 /nfs/dbraw/zinc/03/82/09/169038209.db2.gz PBHRDNMZVNKCGZ-UHFFFAOYSA-N 0 0 223.276 0.793 50 0 BCAARN OC[C@H]1OC(c2ccccc2)O[C@@H]1CO ZINC000000120387 183156972 /nfs/dbraw/zinc/15/69/72/183156972.db2.gz AEJRVTSEJAYBNR-NXEZZACHSA-N 0 0 210.229 0.454 50 0 BCAARN OC[C@]12COCN1C1(CCCCC1)OC2 ZINC000019340349 183159079 /nfs/dbraw/zinc/15/90/79/183159079.db2.gz BOEMDXLLKAXJFN-SNVBAGLBSA-N 0 0 213.277 0.698 50 0 BCAARN CCCN(C(=O)COC)[C@H]1CCS(=O)(=O)C1 ZINC000071832386 169041737 /nfs/dbraw/zinc/04/17/37/169041737.db2.gz UXYCVABXQAEAHZ-VIFPVBQESA-N 0 0 249.332 0.059 50 0 BCAARN OCc1cc2ncc(Br)cn2n1 ZINC000095707383 183161662 /nfs/dbraw/zinc/16/16/62/183161662.db2.gz CGOXEEQNIXBWFX-UHFFFAOYSA-N 0 0 228.049 0.984 50 0 BCAARN CCCN(C(=O)NCC)[C@@H]1CCS(=O)(=O)C1 ZINC000095351591 169044127 /nfs/dbraw/zinc/04/41/27/169044127.db2.gz JFBLSNHURSKXMO-SECBINFHSA-N 0 0 248.348 0.615 50 0 BCAARN OCc1nnc2c3ccccc3cnn12 ZINC000006118695 183171250 /nfs/dbraw/zinc/17/12/50/183171250.db2.gz BZYKRGSMRXJBCF-UHFFFAOYSA-N 0 0 200.201 0.770 50 0 in-vitro BCAARN OCc1nnn(Cc2ccccc2)c1CO ZINC000004342564 183171871 /nfs/dbraw/zinc/17/18/71/183171871.db2.gz RUDYGYNIIYYREE-UHFFFAOYSA-N 0 0 219.244 0.311 50 0 BCAARN O[C@@H]1CO[C@H]2C[C@@H](Nc3ccccn3)O[C@H]12 ZINC000019924585 183211419 /nfs/dbraw/zinc/21/14/19/183211419.db2.gz BOLBUQFPGMKCEV-YKDSUIRESA-N 0 0 222.244 0.368 50 0 BCAARN O[C@@H]1COC[C@H]1NCc1cccc(F)c1F ZINC000134217411 183212442 /nfs/dbraw/zinc/21/24/42/183212442.db2.gz LWIVQTOTPYFRPQ-NXEZZACHSA-N 0 0 229.226 0.814 50 0 BCAARN O[C@H]1NC(=S)N(c2ccccc2)[C@@H]1O ZINC000013688048 183249457 /nfs/dbraw/zinc/24/94/57/183249457.db2.gz FIQRVISCOFLUSO-HTQZYQBOSA-N 0 0 210.258 0.429 50 0 BCAARN CCCN(C[C@H]1CCCO1)C(=O)c1nc[nH]n1 ZINC000067883752 169172915 /nfs/dbraw/zinc/17/29/15/169172915.db2.gz OHKBAWKZWALNLR-SECBINFHSA-N 0 0 238.291 0.836 50 0 BCAARN S=C(NCc1ccccc1)Nn1cnnc1 ZINC000004507799 183311159 /nfs/dbraw/zinc/31/11/59/183311159.db2.gz KWPLMNOIDRPRKB-UHFFFAOYSA-N 0 0 233.300 0.896 50 0 BCAARN S=C(NCCCN1CCOCC1)NC1CC1 ZINC000019859216 183311768 /nfs/dbraw/zinc/31/17/68/183311768.db2.gz LUKZROWLIHMQLN-UHFFFAOYSA-N 0 0 243.376 0.335 50 0 BCAARN CCCNC(=O)CNC(=O)[C@H](C)n1cccn1 ZINC000045054127 169225229 /nfs/dbraw/zinc/22/52/29/169225229.db2.gz PLJHPURJCOCBPL-VIFPVBQESA-N 0 0 238.291 0.087 50 0 BCAARN CC(C)(C)NC(=S)N1CCOCC1 ZINC000095921791 166630655 /nfs/dbraw/zinc/63/06/55/166630655.db2.gz PCNIHVSHOBMYEK-UHFFFAOYSA-N 0 0 202.323 0.992 50 0 BCAARN CCCNC(=O)C(=O)Nc1nccs1 ZINC000002207646 169213413 /nfs/dbraw/zinc/21/34/13/169213413.db2.gz FUCQIMXOXFBRIS-UHFFFAOYSA-N 0 0 213.262 0.608 50 0 BCAARN c1cc(C2=NCCO2)nc(C2=NCCO2)c1 ZINC000033796498 183334749 /nfs/dbraw/zinc/33/47/49/183334749.db2.gz YOCRKHKJFCWTHG-UHFFFAOYSA-N 0 0 217.228 0.635 50 0 BCAARN CCCNC(=O)Cn1ncn2cccc2c1=O ZINC000006799488 169234407 /nfs/dbraw/zinc/23/44/07/169234407.db2.gz SUTAEEWUNIPQMI-UHFFFAOYSA-N 0 0 234.259 0.022 50 0 BCAARN CCCNC(=O)N[C@@H](CCSC)C(=O)OC ZINC000002425899 169238693 /nfs/dbraw/zinc/23/86/93/169238693.db2.gz QLLGKAXAHUKGQF-QMMMGPOBSA-N 0 0 248.348 0.990 50 0 BCAARN CCCNC(=O)[C@H](C)NC(=O)c1ccoc1 ZINC000040012957 169246970 /nfs/dbraw/zinc/24/69/70/169246970.db2.gz FNFDWVSHCQRBGU-QMMMGPOBSA-N 0 0 224.260 0.924 50 0 BCAARN CCCNC(=O)[C@H](C)Sc1nnnn1C ZINC000012927388 169247654 /nfs/dbraw/zinc/24/76/54/169247654.db2.gz BIQDSMAOBBOVHS-LURJTMIESA-N 0 0 229.309 0.217 50 0 BCAARN CCCNC(=O)c1cccc(-n2cnnn2)c1 ZINC000020427435 169252660 /nfs/dbraw/zinc/25/26/60/169252660.db2.gz LIYVXSLKMSZQNC-UHFFFAOYSA-N 0 0 231.259 0.802 50 0 BCAARN CCCOCC(=O)Nc1cnns1 ZINC000189561290 169309150 /nfs/dbraw/zinc/30/91/50/169309150.db2.gz OVRVWDJZRLESAQ-UHFFFAOYSA-N 0 0 201.251 0.903 50 0 BCAARN CCCO[C@H]1NC(=N[N+](=O)[O-])N[C@H]1OCCC ZINC000019761414 169311455 /nfs/dbraw/zinc/31/14/55/169311455.db2.gz IKJFTRORFYIHPY-OCAPTIKFSA-N 0 0 246.267 0.232 50 0 BCAARN CCCSc1nnc2[nH]c(=O)cc(N)n21 ZINC000008763103 169341726 /nfs/dbraw/zinc/34/17/26/169341726.db2.gz SYNCKNPNXYZSMW-UHFFFAOYSA-N 0 0 225.277 0.914 50 0 BCAARN CCCS(=O)(=O)C1=CCS(=O)(=O)C1 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/nfs/dbraw/zinc/40/14/19/182401419.db2.gz NLFCVLZWHUKYSO-UHFFFAOYSA-N 0 0 240.226 0.772 50 0 BCAARN O=C(Nc1cnccn1)[C@@H]1CCCCO1 ZINC000125601885 182393046 /nfs/dbraw/zinc/39/30/46/182393046.db2.gz UDHOFPNAFVPVIR-QMMMGPOBSA-N 0 0 207.233 0.984 50 0 BCAARN O=C([C@@H]1Cc2ccccc2O1)N1CCOCC1 ZINC000070245483 182630052 /nfs/dbraw/zinc/63/00/52/182630052.db2.gz WJMONXFTOLGLJA-LBPRGKRZSA-N 0 0 233.267 0.849 50 0 BCAARN CCOC(=O)CSc1nnc(N)s1 ZINC000008652425 170230392 /nfs/dbraw/zinc/23/03/92/170230392.db2.gz IYLGYUIQSDVGCP-UHFFFAOYSA-N 0 0 219.291 0.776 50 0 BCAARN CCOC(=O)N1CCC(C(N)=O)CC1 ZINC000004078279 170239509 /nfs/dbraw/zinc/23/95/09/170239509.db2.gz ZPMNZQJZXQUPKX-UHFFFAOYSA-N 0 0 200.238 0.340 50 0 in-vitro BCAARN O=C(c1ccco1)N1CC[C@H](n2ccnn2)C1 ZINC000206922531 182686402 /nfs/dbraw/zinc/68/64/02/182686402.db2.gz GHLYDPSUMPXOPR-VIFPVBQESA-N 0 0 232.243 0.958 50 0 BCAARN O=C(c1cccnc1)N1CCC(=O)CC1 ZINC000019092741 182741057 /nfs/dbraw/zinc/74/10/57/182741057.db2.gz 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240.328 0.757 50 0 BCAARN O=C1O[C@H](CO)[C@@H]2OC3(CCCCC3)O[C@H]12 ZINC000000403968 182837173 /nfs/dbraw/zinc/83/71/73/182837173.db2.gz PPHFUIUOGMRDON-VGMNWLOBSA-N 0 0 228.244 0.349 50 0 in-vitro BCAARN CCOCC(=O)N[C@@H]1CCc2nc(C)cn2C1 ZINC000072278983 170346549 /nfs/dbraw/zinc/34/65/49/170346549.db2.gz WQZRKQMICOXMGE-SNVBAGLBSA-N 0 0 237.303 0.659 50 0 BCAARN O=Cc1cn(C[C@@H](O)CO)c2ccccc12 ZINC000004942726 182874149 /nfs/dbraw/zinc/87/41/49/182874149.db2.gz NBFMDBUJDCKMLW-SNVBAGLBSA-N 0 0 219.240 0.807 50 0 BCAARN O=S(=O)(CCO)CCc1cccs1 ZINC000095410065 182888401 /nfs/dbraw/zinc/88/84/01/182888401.db2.gz HOWSDQQQXLAJID-UHFFFAOYSA-N 0 0 220.315 0.698 50 0 BCAARN O=S(=O)(NCc1cccs1)[C@H]1CCOC1 ZINC000069658394 182897663 /nfs/dbraw/zinc/89/76/63/182897663.db2.gz YNQKUWYWQULVAZ-VIFPVBQESA-N 0 0 247.341 0.956 50 0 BCAARN CC(C)(C)NC(=O)N1CCC[C@@H]1CO ZINC000042434394 166620421 /nfs/dbraw/zinc/62/04/21/166620421.db2.gz WNSXOZFIAAZWNC-MRVPVSSYSA-N 0 0 200.282 0.951 50 0 BCAARN O=c1[nH]ccn(-c2ccc3c(c2)OCCO3)c1=O ZINC000021729592 182979366 /nfs/dbraw/zinc/97/93/66/182979366.db2.gz NXGCOOQAMFOMLC-UHFFFAOYSA-N 0 0 246.222 0.297 50 0 BCAARN O=c1[nH]nc(-c2cnccn2)n1Cc1ccco1 ZINC000067741613 182981433 /nfs/dbraw/zinc/98/14/33/182981433.db2.gz FLFYPXDBGAJHIZ-UHFFFAOYSA-N 0 0 243.226 0.670 50 0 BCAARN O=c1nncc(NCc2ccccc2F)[nH]1 ZINC000011991020 183010841 /nfs/dbraw/zinc/01/08/41/183010841.db2.gz CQWITOCJFGUJBK-UHFFFAOYSA-N 0 0 220.207 0.916 50 0 BCAARN OCC1(CO)COC(CCc2ccccc2)=N1 ZINC000001431594 183036950 /nfs/dbraw/zinc/03/69/50/183036950.db2.gz PNVVXUBQUOVXNS-UHFFFAOYSA-N 0 0 235.283 0.771 50 0 BCAARN OCCCn1cnc(Br)n1 ZINC000216631000 183063989 /nfs/dbraw/zinc/06/39/89/183063989.db2.gz KCQPWNAMDBIWAG-UHFFFAOYSA-N 0 0 206.043 0.423 50 0 BCAARN OCCCn1nnc(-c2ccccc2)n1 ZINC000035114589 183064082 /nfs/dbraw/zinc/06/40/82/183064082.db2.gz CFQXGCCAFGRFDY-UHFFFAOYSA-N 0 0 204.233 0.723 50 0 BCAARN OCCN(CCO)Cc1cc(F)ccc1F ZINC000000213230 183066616 /nfs/dbraw/zinc/06/66/16/183066616.db2.gz XABCFEFCFNPLOK-UHFFFAOYSA-N 0 0 231.242 0.751 50 0 BCAARN OCCN1CCN(Cc2cccs2)CC1 ZINC000022455453 183075493 /nfs/dbraw/zinc/07/54/93/183075493.db2.gz QCJHJLDMHYBNFB-UHFFFAOYSA-N 0 0 226.345 0.858 50 0 BCAARN OCC[C@H](CO)Nc1ccc2c(c1)OCO2 ZINC000000040461 183096670 /nfs/dbraw/zinc/09/66/70/183096670.db2.gz DEXWYVRNRHWWOM-SECBINFHSA-N 0 0 225.244 0.571 50 0 BCAARN OC[C@@]1(F)CCN(c2nnc(C3CC3)o2)C1 ZINC000328740726 183134306 /nfs/dbraw/zinc/13/43/06/183134306.db2.gz LYWQHOQHJJNBEQ-SNVBAGLBSA-N 0 0 227.239 0.858 50 0 BCAARN OC[C@H]1CCc2nnc(C(F)F)n2C1 ZINC000079102904 183153780 /nfs/dbraw/zinc/15/37/80/183153780.db2.gz BICGQXHESLPYMP-YFKPBYRVSA-N 0 0 203.192 0.770 50 0 BCAARN CCCN(C(=O)N(C)C)[C@H]1CC(=O)N(C)C1=O ZINC000225755348 169041719 /nfs/dbraw/zinc/04/17/19/169041719.db2.gz GYVSSUGHKRGDNF-QMMMGPOBSA-N 0 0 241.291 0.137 50 0 BCAARN OCc1cccc(Nc2ccc3nnnn3n2)c1 ZINC000024903472 183168275 /nfs/dbraw/zinc/16/82/75/183168275.db2.gz 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CCCNC(=O)CCNC(=O)NC(C)C ZINC000084756450 169216163 /nfs/dbraw/zinc/21/61/63/169216163.db2.gz YNOHBWXVKYJDRC-UHFFFAOYSA-N 0 0 215.297 0.610 50 0 BCAARN CCCNC(=O)CN(C)C(=O)C[NH+]1CCCC1 ZINC000052858220 169217852 /nfs/dbraw/zinc/21/78/52/169217852.db2.gz PQMCHFUPVASPRS-UHFFFAOYSA-N 0 0 241.335 0.067 50 0 BCAARN CCCNC(=O)CN(C)Cc1nc(CC)no1 ZINC000069367566 169218842 /nfs/dbraw/zinc/21/88/42/169218842.db2.gz MIUWFRYZYDQFEY-UHFFFAOYSA-N 0 0 240.307 0.590 50 0 BCAARN CCCNC(=O)N1CCN(C(=O)OCC)CC1 ZINC000002570805 169235412 /nfs/dbraw/zinc/23/54/12/169235412.db2.gz VDNZCKQMSAUAKI-UHFFFAOYSA-N 0 0 243.307 0.880 50 0 BCAARN CCCNC(=O)[C@@H]1CC(=O)N(CCOC)C1 ZINC000045269185 169243283 /nfs/dbraw/zinc/24/32/83/169243283.db2.gz OMPNRXSLYALOEO-SECBINFHSA-N 0 0 228.292 0.008 50 0 BCAARN CCCNC(=O)[C@@H]1CCC[N@@H+]([C@H](C)C(=O)[O-])C1 ZINC000299751820 169245253 /nfs/dbraw/zinc/24/52/53/169245253.db2.gz RXSZTNKWRPWPOT-NXEZZACHSA-N 0 0 242.319 0.698 50 0 BCAARN CCCNC(=O)[C@H](C)NC(=O)C1CCOCC1 ZINC000058390611 169245662 /nfs/dbraw/zinc/24/56/62/169245662.db2.gz MJQZKOISSAPPGA-VIFPVBQESA-N 0 0 242.319 0.444 50 0 BCAARN CCCNC(=O)[C@H]1CC(=O)N(CCOC)C1 ZINC000045269189 169248644 /nfs/dbraw/zinc/24/86/44/169248644.db2.gz OMPNRXSLYALOEO-VIFPVBQESA-N 0 0 228.292 0.008 50 0 BCAARN CCCNS(=O)(=O)c1cccc(C(N)=O)c1 ZINC000033359638 169272675 /nfs/dbraw/zinc/27/26/75/169272675.db2.gz MYLVYLKUWKOXDJ-UHFFFAOYSA-N 0 0 242.300 0.474 50 0 BCAARN CCCOCC(=O)N1CCOC[C@]12CCOC2 ZINC000194442879 169303522 /nfs/dbraw/zinc/30/35/22/169303522.db2.gz RHGCZUHYNKFPDI-GFCCVEGCSA-N 0 0 243.303 0.431 50 0 BCAARN CCCS(=O)(=O)NC[C@H](O)[C@@H](C)CC ZINC000071916247 169332426 /nfs/dbraw/zinc/33/24/26/169332426.db2.gz SDOHGLSUKFFKCF-IUCAKERBSA-N 0 0 223.338 0.723 50 0 BCAARN c1cnn(CCNc2ncnc3n[nH]cc32)c1 ZINC000041121054 183502022 /nfs/dbraw/zinc/50/20/22/183502022.db2.gz ROEOXSOLVTXREQ-UHFFFAOYSA-N 0 0 229.247 0.662 50 0 BCAARN CCC[C@@H](NC(=O)[C@H]([NH3+])C(C)C)C(=O)[O-] ZINC000004761030 169396996 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245.256 0.129 50 0 BCAARN Cc1ccc(S(=O)(=O)N2CC[C@@H](O)C2)cc1 ZINC000000403499 383864767 /nfs/dbraw/zinc/86/47/67/383864767.db2.gz GOIRRXGVYYWCGC-SNVBAGLBSA-N 0 0 241.312 0.750 50 0 in-vitro BCAARN COC(=O)[C@H]1C(=O)NC[C@H]1c1ccccc1 ZINC000000406210 383866581 /nfs/dbraw/zinc/86/65/81/383866581.db2.gz BVVGHABCKLTFML-VHSXEESVSA-N 0 0 219.240 0.689 50 0 BCAARN O=C1c2ccccc2-c2nn3nnnc3nc21 ZINC000000074890 383873285 /nfs/dbraw/zinc/87/32/85/383873285.db2.gz SSNMLKNJEUSPDY-UHFFFAOYSA-N 0 0 224.183 0.126 50 0 in-vitro BCAARN COC(=O)C=C1N[C@@H]2CCCC[C@H]2NC1=O ZINC000000538758 383875569 /nfs/dbraw/zinc/87/55/69/383875569.db2.gz PUHJBOPVEDEGAS-UYBBYJHHSA-N 0 0 224.260 0.914 50 0 BCAARN c1cncc([C@H]2NN=C(c3cnccn3)N2)c1 ZINC000000127475 383830249 /nfs/dbraw/zinc/83/02/49/383830249.db2.gz LUZJVMRPUDRFII-SNVBAGLBSA-N 0 0 226.243 0.425 50 0 BCAARN COC(=O)c1ccc(C(=O)OC)c(N)c1 ZINC000000119878 383831133 /nfs/dbraw/zinc/83/11/33/383831133.db2.gz DSSKDXUDARIMTR-UHFFFAOYSA-N 0 0 209.201 0.842 50 0 BCAARN COC(=O)c1cccc(NS(C)(=O)=O)c1 ZINC000000143593 383833530 /nfs/dbraw/zinc/83/35/30/383833530.db2.gz UQIOKJVVJMHUTP-UHFFFAOYSA-N 0 0 229.257 0.845 50 0 in-vitro BCAARN C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000001605732 383913370 /nfs/dbraw/zinc/91/33/70/383913370.db2.gz MIDZLCFIAINOQN-SCZZXKLOSA-N 0 0 236.271 0.146 50 0 endogenous,in-man BCAARN COC(=O)c1cnc(NC(C)=O)s1 ZINC000067173924 383915014 /nfs/dbraw/zinc/91/50/14/383915014.db2.gz BDOCUFPLXVCJIO-UHFFFAOYSA-N 0 0 200.219 0.888 50 0 BCAARN CN(Cc1cnccn1)c1ncnc2nc[nH]c21 ZINC000091484219 383918554 /nfs/dbraw/zinc/91/85/54/383918554.db2.gz LOASAPPXEXCJIF-UHFFFAOYSA-N 0 0 241.258 0.779 50 0 BCAARN Nc1nc2nc[nH]c2c(-c2cc[nH]n2)n1 ZINC000067472805 383926581 /nfs/dbraw/zinc/92/65/81/383926581.db2.gz DSASUSLQCPUWKU-UHFFFAOYSA-N 0 0 201.193 0.325 50 0 BCAARN CC(C)(C)CNC(=O)CCN1C(=O)CCC1=O ZINC000067640893 383931272 /nfs/dbraw/zinc/93/12/72/383931272.db2.gz DMDKACRNWYCXBV-UHFFFAOYSA-N 0 0 240.303 0.688 50 0 BCAARN CC1(C)CC2=[N+]([O-])CN(O)[C@@H]2C(C)(C)N1O ZINC000001230165 383891080 /nfs/dbraw/zinc/89/10/80/383891080.db2.gz AYLLGANDCRGAHU-QMMMGPOBSA-N 0 0 229.280 0.621 50 0 BCAARN CNc1nc(N)nc(OCC(F)(F)F)n1 ZINC000001225179 383891410 /nfs/dbraw/zinc/89/14/10/383891410.db2.gz JNLDCQPAUYHHTN-UHFFFAOYSA-N 0 0 223.158 0.437 50 0 BCAARN CS(=O)(=O)N[C@H]1CC(=O)c2sccc21 ZINC000001386525 383897331 /nfs/dbraw/zinc/89/73/31/383897331.db2.gz CXDWTGLWHCOLEY-LURJTMIESA-N 0 0 231.298 0.925 50 0 BCAARN CS(=O)(=O)N[C@@H]1CC(=O)c2sccc21 ZINC000001386526 383897368 /nfs/dbraw/zinc/89/73/68/383897368.db2.gz CXDWTGLWHCOLEY-ZCFIWIBFSA-N 0 0 231.298 0.925 50 0 BCAARN CC(C)[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000002575133 383978293 /nfs/dbraw/zinc/97/82/93/383978293.db2.gz GIAZPLMMQOERPN-SFYZADRCSA-N 0 0 214.265 0.045 50 0 endogenous,in-man BCAARN C[C@H](NC(=O)c1ccnn1C)[C@@H]1CCCO1 ZINC000002780234 383985130 /nfs/dbraw/zinc/98/51/30/383985130.db2.gz XAJHYNRNMAKHDP-WPRPVWTQSA-N 0 0 223.276 0.717 50 0 BCAARN O=C(Nc1ccccc1)N[C@@H]1CCC(=O)NC1=O ZINC000089756179 383993498 /nfs/dbraw/zinc/99/34/98/383993498.db2.gz QPRGNZXYMDTHQY-SECBINFHSA-N 0 0 247.254 0.613 50 0 BCAARN COC(=O)CCCc1nnc(N)s1 ZINC000068575930 383998719 /nfs/dbraw/zinc/99/87/19/383998719.db2.gz BEGFQCZMHNCTNG-UHFFFAOYSA-N 0 0 201.251 0.616 50 0 BCAARN Cc1cc2[nH]c(=O)n(C(C)C)c(=O)c2[nH]1 ZINC000096032967 383999087 /nfs/dbraw/zinc/99/90/87/383999087.db2.gz AZUKPHVFGWCPAC-UHFFFAOYSA-N 0 0 207.233 0.907 50 0 BCAARN CC(C)[C@@H]([NH3+])C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000001848348 383939242 /nfs/dbraw/zinc/93/92/42/383939242.db2.gz KRNYOVHEKOBTEF-SFYZADRCSA-N 0 0 216.281 0.195 50 0 endogenous,in-man BCAARN CNS(=O)(=O)Oc1ccccc1OC ZINC000071773736 384000428 /nfs/dbraw/zinc/00/04/28/384000428.db2.gz LQCCVYMUSKSTRE-UHFFFAOYSA-N 0 0 217.246 0.538 50 0 BCAARN Nn1c(Cn2nnc3ccccc32)n[nH]c1=S ZINC000002355145 383959261 /nfs/dbraw/zinc/95/92/61/383959261.db2.gz HFQSAQYYNLUEKH-UHFFFAOYSA-N 0 0 247.287 0.447 50 0 BCAARN CC(=O)N1c2ccc(F)cc2C(=O)C1=O ZINC000002387497 383962146 /nfs/dbraw/zinc/96/21/46/383962146.db2.gz KHUUKCCKZAARAY-UHFFFAOYSA-N 0 0 207.160 0.902 50 0 BCAARN CCCn1c(=O)[nH]nc1S[C@@H]1CCC[C@@H]1O ZINC000060285753 384001131 /nfs/dbraw/zinc/00/11/31/384001131.db2.gz JTLOVZCBVIMGQT-JGVFFNPUSA-N 0 0 243.332 0.987 50 0 BCAARN CC[C@H](CO)NC(=O)Nc1ccc(OC)nc1 ZINC000048019146 384001459 /nfs/dbraw/zinc/00/14/59/384001459.db2.gz LJSFHONMLMMBHR-MRVPVSSYSA-N 0 0 239.275 0.983 50 0 BCAARN CC(C)(C)OC(=O)N[C@H](CCC[NH3+])C(=O)[O-] ZINC000002560689 383976733 /nfs/dbraw/zinc/97/67/33/383976733.db2.gz AMPVNPYPOOQUJF-SSDOTTSWSA-N 0 0 232.280 0.703 50 0 BCAARN O=C1c2ccccc2C(=O)N1CCOCCO ZINC000003851898 384031900 /nfs/dbraw/zinc/03/19/00/384031900.db2.gz JBKIFGNPYPHRJA-UHFFFAOYSA-N 0 0 235.239 0.292 50 0 BCAARN OC/C(Br)=C(\Br)CO ZINC000003861110 384032034 /nfs/dbraw/zinc/03/20/34/384032034.db2.gz MELXIJRBKWTTJH-ONEGZZNKSA-N 0 0 245.898 0.972 50 0 BCAARN CC1(C)C[C@H]([C@@H]([NH3+])CC(=O)[O-])CCO1 ZINC000003881576 384032251 /nfs/dbraw/zinc/03/22/51/384032251.db2.gz UUQQVXFKLASVTL-SFYZADRCSA-N 0 0 201.266 0.994 50 0 BCAARN O=C1Nc2ccccc2C(=O)N2C[C@@H](O)C[C@H]12 ZINC000004090365 384039165 /nfs/dbraw/zinc/03/91/65/384039165.db2.gz QMZBNOQLELVDQU-OIBJUYFYSA-N 0 0 232.239 0.214 50 0 BCAARN Nn1cnc2sc3c(c2c1=O)CCC3 ZINC000004158708 384042280 /nfs/dbraw/zinc/04/22/80/384042280.db2.gz NDZRIAHGWOGTGN-UHFFFAOYSA-N 0 0 207.258 0.661 50 0 BCAARN CS(=O)(=O)NCCOc1ccccc1 ZINC000004844975 384083444 /nfs/dbraw/zinc/08/34/44/384083444.db2.gz QOUASGJYEMJXSX-UHFFFAOYSA-N 0 0 215.274 0.615 50 0 BCAARN CN1C(=O)c2cccn2C[C@H]1C(=O)NCC1CC1 ZINC000257184059 384056788 /nfs/dbraw/zinc/05/67/88/384056788.db2.gz SXNWPMYHXLMUDM-NSHDSACASA-N 0 0 247.298 0.469 50 0 BCAARN CC(C)(C)N1C[C@@]2(O)OCC[C@@]2(C)C1=O ZINC000004343086 384058169 /nfs/dbraw/zinc/05/81/69/384058169.db2.gz ZJHLVIVKNXTSPB-WDEREUQCSA-N 0 0 213.277 0.742 50 0 BCAARN CC(=CCNc1ncnc2nc[nH]c21)CO ZINC000004492895 384063419 /nfs/dbraw/zinc/06/34/19/384063419.db2.gz UZKQTCBAMSWPJD-FARCUNLSSA-N 0 0 219.248 0.703 50 0 endogenous,in-man BCAARN COC(=O)[C@H](NS(C)(=O)=O)c1ccccc1 ZINC000050513621 384069576 /nfs/dbraw/zinc/06/95/76/384069576.db2.gz GFKFMIGNALRDKR-SECBINFHSA-N 0 0 243.284 0.450 50 0 BCAARN CS(=O)(=O)Oc1ccc2c(c1)OCO2 ZINC000004666458 384076095 /nfs/dbraw/zinc/07/60/95/384076095.db2.gz KTMALZZIAGPXRJ-UHFFFAOYSA-N 0 0 216.214 0.754 50 0 BCAARN CN(C)c1ccc(-n2cnnc2)cc1N ZINC000070461780 384111182 /nfs/dbraw/zinc/11/11/82/384111182.db2.gz BRBZXHKMCRKPSY-UHFFFAOYSA-N 0 0 203.249 0.916 50 0 BCAARN CN(Cc1ccccc1)CC1N=NC(=S)N1N ZINC000039315655 384112556 /nfs/dbraw/zinc/11/25/56/384112556.db2.gz SWEJWJWIJISTHY-UHFFFAOYSA-N 0 0 249.343 0.913 50 0 BCAARN Cc1noc(C)c1CN1CCOCS1(=O)=O ZINC000091439808 384126071 /nfs/dbraw/zinc/12/60/71/384126071.db2.gz AUTIQHYOTCHYKM-UHFFFAOYSA-N 0 0 246.288 0.411 50 0 BCAARN CC[C@@H](O)[C@H]1CCCC[N@@H+]1CC(=O)N(C)C ZINC000071907804 384155890 /nfs/dbraw/zinc/15/58/90/384155890.db2.gz CQYGNQOPRADDFN-GHMZBOCLSA-N 0 0 228.336 0.700 50 0 BCAARN COC(=O)c1cccc(S(N)(=O)=O)c1 ZINC000005997546 384143111 /nfs/dbraw/zinc/14/31/11/384143111.db2.gz BUYUOBGADRKVAP-UHFFFAOYSA-N 0 0 215.230 0.121 50 0 BCAARN O=C(CO)N[C@@H]1C[C@@]1(F)c1ccccc1 ZINC000335158019 384173147 /nfs/dbraw/zinc/17/31/47/384173147.db2.gz KYGYOYKKEVFOCJ-MWLCHTKSSA-N 0 0 209.220 0.732 50 0 BCAARN CC(=O)N[C@@H](C)C(=O)N[C@@H](C)Cc1ccco1 ZINC000033207062 384175040 /nfs/dbraw/zinc/17/50/40/384175040.db2.gz GAKPHHNYUYRLHG-IUCAKERBSA-N 0 0 238.287 0.851 50 0 BCAARN N[C@]1(Cc2ccccc2)N=CN=C2N=CN=C21 ZINC000071603208 384171528 /nfs/dbraw/zinc/17/15/28/384171528.db2.gz BKEGSNBFBMHZNF-GFCCVEGCSA-N 0 0 225.255 0.807 50 0 BCAARN CC(C)CC[C@@H](C)NC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000071774325 384178186 /nfs/dbraw/zinc/17/81/86/384178186.db2.gz WSOOKVSUFQFWSU-RKDXNWHRSA-N 0 0 230.308 0.729 50 0 BCAARN IN1CCOCC1 ZINC000071773535 384178270 /nfs/dbraw/zinc/17/82/70/384178270.db2.gz YCQHTIDVLROXSL-UHFFFAOYSA-N 0 0 213.018 0.669 50 0 BCAARN C[C@@H](O)CN(C)C(=O)[C@@H](C)n1cccc1 ZINC000097375885 384181739 /nfs/dbraw/zinc/18/17/39/384181739.db2.gz XXNYPPPJPLLBJF-NXEZZACHSA-N 0 0 210.277 0.888 50 0 BCAARN Nc1nnnn1NC/C=C/c1ccccc1 ZINC000007601752 384181904 /nfs/dbraw/zinc/18/19/04/384181904.db2.gz LMEQWPMKJMYBLK-QPJJXVBHSA-N 0 0 216.248 0.512 50 0 BCAARN Cn1cnn(CCc2ccc3c(c2)CCO3)c1=O ZINC000097377643 384182546 /nfs/dbraw/zinc/18/25/46/384182546.db2.gz HIMLUUWBMCYHAT-UHFFFAOYSA-N 0 0 245.282 0.759 50 0 BCAARN Nc1nnnn1NCc1ccc(Cl)cc1 ZINC000007601743 384182800 /nfs/dbraw/zinc/18/28/00/384182800.db2.gz DQMSOYZLZZSMJS-UHFFFAOYSA-N 0 0 224.655 0.652 50 0 BCAARN CC(C)(C)OC(=O)N1C[C@H](CO)C[C@H](CO)C1 ZINC000072233453 384202364 /nfs/dbraw/zinc/20/23/64/384202364.db2.gz KZEYUGNKBLZKQI-AOOOYVTPSA-N 0 0 245.319 0.844 50 0 BCAARN O=C1NCCN(Cc2ccc(F)cc2)C1=O ZINC000008608333 384205486 /nfs/dbraw/zinc/20/54/86/384205486.db2.gz HZGMWCWQWQTOOH-UHFFFAOYSA-N 0 0 222.219 0.284 50 0 BCAARN Cn1ncc2c1CCC[C@@H]2NC(=O)c1ccn[nH]1 ZINC000048698827 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