smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](C(=O)[O-])c1ccc(-c2cccc(F)c2)cc1 ZINC000000000322 342669523 /nfs/dbraw/zinc/66/95/23/342669523.db2.gz TYCOFFBAZNSQOJ-JTQLQIEISA-N -1 0 244.265 3.681 20 0 in-man BHADRM O=C([O-])c1cccc(Nc2cccc(Cl)c2)c1 ZINC000000188326 368514650 /nfs/dbraw/zinc/51/46/50/368514650.db2.gz YKQHVTGNNSAVNS-UHFFFAOYSA-N -1 0 247.681 3.782 20 0 BHADRM O=C([O-])CCc1ccc(-c2cccc(F)c2)cc1 ZINC000001256694 182454330 /nfs/dbraw/zinc/45/43/30/182454330.db2.gz RAOOYVZQJMXATI-UHFFFAOYSA-N -1 0 244.265 3.510 20 0 BHADRM Cc1cccc(-c2ccc(CCC(=O)[O-])cc2)c1 ZINC000001258034 353113225 /nfs/dbraw/zinc/11/32/25/353113225.db2.gz KYGMNPDIGQPPIF-UHFFFAOYSA-N -1 0 240.302 3.679 20 0 BHADRM Cc1ccc(-c2ccc(CCC(=O)[O-])cc2)cc1 ZINC000001258844 178324754 /nfs/dbraw/zinc/32/47/54/178324754.db2.gz PJGTWJUYKKIZFL-UHFFFAOYSA-N -1 0 240.302 3.679 20 0 BHADRM CCc1ccc(-c2ccc(CC(=O)[O-])cc2)cc1 ZINC000001259814 353113299 /nfs/dbraw/zinc/11/32/99/353113299.db2.gz XJWIYQOMRQEEAP-UHFFFAOYSA-N -1 0 240.302 3.543 20 0 BHADRM C[C@@H](C(=O)[O-])c1ccc(-c2cccc(F)c2)cc1 ZINC000003598315 342734917 /nfs/dbraw/zinc/73/49/17/342734917.db2.gz TYCOFFBAZNSQOJ-SNVBAGLBSA-N -1 0 244.265 3.681 20 0 in-man BHADRM O=C([O-])c1cccc(-c2ccc3ncccc3c2)c1 ZINC000006756461 488089264 /nfs/dbraw/zinc/08/92/64/488089264.db2.gz NVUDTXCAUAPCDL-UHFFFAOYSA-N -1 0 249.269 3.600 20 0 BHADRM O=C([O-])c1ccccc1-c1cnc2ccccc2c1 ZINC000006757494 357008143 /nfs/dbraw/zinc/00/81/43/357008143.db2.gz CEKYCHRFKRGAHC-UHFFFAOYSA-N -1 0 249.269 3.600 20 0 BHADRM O=C([O-])c1cccc(-c2cncc3ccccc32)c1 ZINC000006757542 357007974 /nfs/dbraw/zinc/00/79/74/357007974.db2.gz STMHEBKCWAQGEZ-UHFFFAOYSA-N -1 0 249.269 3.600 20 0 BHADRM O=C([O-])c1cccc(-c2cccc3cccnc32)c1 ZINC000006863645 357018038 /nfs/dbraw/zinc/01/80/38/357018038.db2.gz WMVDWITYTUQJKF-UHFFFAOYSA-N -1 0 249.269 3.600 20 0 BHADRM CC(C)c1ccc(SCCCC(=O)[O-])cc1 ZINC000011802119 487889091 /nfs/dbraw/zinc/88/90/91/487889091.db2.gz ZKBADWZJXPJYAX-UHFFFAOYSA-N -1 0 238.352 3.767 20 0 BHADRM Oc1ccc(/C=C/c2nc3ccccc3o2)cc1 ZINC000023986968 385077595 /nfs/dbraw/zinc/07/75/95/385077595.db2.gz CQIRTPGXUQOCPM-JXMROGBWSA-N -1 0 237.258 3.704 20 0 BHADRM CCCCCC(=O)Nc1cc(Cl)ccc1O ZINC000029464228 356171328 /nfs/dbraw/zinc/17/13/28/356171328.db2.gz CARRWIKAFZTABH-UHFFFAOYSA-N -1 0 241.718 3.564 20 0 BHADRM Cc1ccc(C)c(-c2ccc(C(=O)[O-])cc2)c1 ZINC000032015174 487683070 /nfs/dbraw/zinc/68/30/70/487683070.db2.gz GBXPFEPVWXWVQT-UHFFFAOYSA-N -1 0 226.275 3.669 20 0 BHADRM O=C([O-])/C=C\c1ccc(-c2cccc(Cl)c2)o1 ZINC000033247570 642030022 /nfs/dbraw/zinc/03/00/22/642030022.db2.gz IEAPEVHCQSTXDR-ALCCZGGFSA-N -1 0 248.665 3.698 20 0 BHADRM Cc1ccccc1/C=C\C(=O)c1ccccc1[O-] ZINC000033378695 344396932 /nfs/dbraw/zinc/39/69/32/344396932.db2.gz ARUMOQJPOFYOBO-KHPPLWFESA-N -1 0 238.286 3.597 20 0 BHADRM O=C([O-])c1ccccc1-c1ccc2ncccc2c1 ZINC000033428613 351041233 /nfs/dbraw/zinc/04/12/33/351041233.db2.gz SBUIEPRREBGTLE-UHFFFAOYSA-N -1 0 249.269 3.600 20 0 BHADRM O=C([O-])c1ccccc1-c1cccc2cccnc21 ZINC000033428798 351041256 /nfs/dbraw/zinc/04/12/56/351041256.db2.gz OOCYMRUHZMPNTQ-UHFFFAOYSA-N -1 0 249.269 3.600 20 0 BHADRM Cc1ccc(C)c(-c2ccccc2C(=O)[O-])c1 ZINC000033807878 487706486 /nfs/dbraw/zinc/70/64/86/487706486.db2.gz CZGFZXIYNOLQOQ-UHFFFAOYSA-N -1 0 226.275 3.669 20 0 BHADRM CCc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000034110159 346199642 /nfs/dbraw/zinc/19/96/42/346199642.db2.gz CYPULEPXAXULTM-UHFFFAOYSA-N -1 0 226.275 3.614 20 0 BHADRM CC[C@H](Sc1ccc(C(C)C)cc1)C(=O)[O-] ZINC000035232401 398110207 /nfs/dbraw/zinc/11/02/07/398110207.db2.gz RDUJUEGKBSJVFZ-LBPRGKRZSA-N -1 0 238.352 3.765 20 0 BHADRM CC[C@@H](Sc1ccc(C(C)C)cc1)C(=O)[O-] ZINC000035232403 398110455 /nfs/dbraw/zinc/11/04/55/398110455.db2.gz RDUJUEGKBSJVFZ-GFCCVEGCSA-N -1 0 238.352 3.765 20 0 BHADRM Cc1c(N[C@@H](C)CC(C)C)cccc1C(=O)[O-] ZINC000037122658 712546654 /nfs/dbraw/zinc/54/66/54/712546654.db2.gz FGKCEEIGALQGNX-JTQLQIEISA-N -1 0 235.327 3.540 20 0 BHADRM Cc1c(N[C@H](C)CC(C)C)cccc1C(=O)[O-] ZINC000037122659 712546081 /nfs/dbraw/zinc/54/60/81/712546081.db2.gz FGKCEEIGALQGNX-SNVBAGLBSA-N -1 0 235.327 3.540 20 0 BHADRM O=C([O-])c1ccc(-c2cccc3ccccc32)o1 ZINC000037338187 182562123 /nfs/dbraw/zinc/56/21/23/182562123.db2.gz OXUIISRQQRIEKA-UHFFFAOYSA-N -1 0 238.242 3.798 20 0 BHADRM O=C([O-])c1ccc(-c2ccc3c(c2)CCC3)cc1 ZINC000038068815 358111725 /nfs/dbraw/zinc/11/17/25/358111725.db2.gz PSEYNJVGZDYZAV-UHFFFAOYSA-N -1 0 238.286 3.541 20 0 BHADRM O=C([O-])c1ccccc1-c1ccc2c(c1)CCC2 ZINC000038068816 398335965 /nfs/dbraw/zinc/33/59/65/398335965.db2.gz BROXOSDIQZVGHD-UHFFFAOYSA-N -1 0 238.286 3.541 20 0 BHADRM O=C([O-])c1cccc(-c2ccc3c(c2)CCC3)c1 ZINC000038068817 398335933 /nfs/dbraw/zinc/33/59/33/398335933.db2.gz PLCXJEWVOOMWOZ-UHFFFAOYSA-N -1 0 238.286 3.541 20 0 BHADRM O=C([O-])c1cc(-c2ccccc2)c2ccccc2n1 ZINC000039208688 358219264 /nfs/dbraw/zinc/21/92/64/358219264.db2.gz IBXMDQVFEDWKBY-UHFFFAOYSA-N -1 0 249.269 3.600 20 0 BHADRM O=C([O-])c1cccc(N=NC2CCCCCC2)c1 ZINC000043776775 639136573 /nfs/dbraw/zinc/13/65/73/639136573.db2.gz FJYJYJKAZOLLHE-UHFFFAOYSA-N -1 0 246.310 3.507 20 0 BHADRM CCCc1ccccc1-c1ccc(C(=O)[O-])o1 ZINC000049559788 411240227 /nfs/dbraw/zinc/24/02/27/411240227.db2.gz DULVRGCVJDZDBP-UHFFFAOYSA-N -1 0 230.263 3.597 20 0 BHADRM Cc1ccc(SCc2cc(C(=O)[O-])co2)cc1 ZINC000051329594 599802675 /nfs/dbraw/zinc/80/26/75/599802675.db2.gz MRTDMEWSFYBBLT-UHFFFAOYSA-N -1 0 248.303 3.579 20 0 BHADRM Cc1ccccc1SCc1cc(C(=O)[O-])co1 ZINC000051329654 599804610 /nfs/dbraw/zinc/80/46/10/599804610.db2.gz MGCXKNXBVXEUCM-UHFFFAOYSA-N -1 0 248.303 3.579 20 0 BHADRM O=C([O-])c1coc(CSC2CCCCC2)c1 ZINC000051329656 599802864 /nfs/dbraw/zinc/80/28/64/599802864.db2.gz VDUUROZBGMFOFU-UHFFFAOYSA-N -1 0 240.324 3.544 20 0 BHADRM Cc1cccc(SCc2cc(C(=O)[O-])co2)c1 ZINC000051329662 599804535 /nfs/dbraw/zinc/80/45/35/599804535.db2.gz AYCYSQXYAZXYQR-UHFFFAOYSA-N -1 0 248.303 3.579 20 0 BHADRM Cc1cccc(-c2ccc(C(=O)[O-])cc2)c1C ZINC000053327705 387723509 /nfs/dbraw/zinc/72/35/09/387723509.db2.gz CNOZOASONVHTNK-UHFFFAOYSA-N -1 0 226.275 3.669 20 0 BHADRM Cc1cccc(-c2ccccc2C(=O)[O-])c1C ZINC000053327710 387720981 /nfs/dbraw/zinc/72/09/81/387720981.db2.gz AHXUXAJPOBMAPJ-UHFFFAOYSA-N -1 0 226.275 3.669 20 0 BHADRM O=C([O-])c1ccccc1-c1cccc2[nH]ccc21 ZINC000054965440 384658196 /nfs/dbraw/zinc/65/81/96/384658196.db2.gz GNCPLMLTVIKZBT-UHFFFAOYSA-N -1 0 237.258 3.533 20 0 BHADRM CCCC(CCC)N=Nc1ccccc1C(=O)[O-] ZINC000058481978 711829506 /nfs/dbraw/zinc/82/95/06/711829506.db2.gz RCICSBFOLVXLFZ-UHFFFAOYSA-N -1 0 248.326 3.753 20 0 BHADRM O=C([O-])c1ccccc1-c1cccc2cnccc21 ZINC000061123256 349363840 /nfs/dbraw/zinc/36/38/40/349363840.db2.gz QMBARSSXNPMGLT-UHFFFAOYSA-N -1 0 249.269 3.600 20 0 BHADRM O=C([O-])c1cccc(-c2cccc3cnccc32)c1 ZINC000061123257 349363593 /nfs/dbraw/zinc/36/35/93/349363593.db2.gz YXIUZSKIJFZXIA-UHFFFAOYSA-N -1 0 249.269 3.600 20 0 BHADRM CC(C)c1nc(-c2cccc(C(=O)[O-])c2)cs1 ZINC000062938551 604741950 /nfs/dbraw/zinc/74/19/50/604741950.db2.gz DLZRJDFOKXQMBN-UHFFFAOYSA-N -1 0 247.319 3.632 20 0 BHADRM O=C([O-])c1ccccc1-c1cncc2ccccc21 ZINC000069265340 349944066 /nfs/dbraw/zinc/94/40/66/349944066.db2.gz CYPKDYOYYSZUCW-UHFFFAOYSA-N -1 0 249.269 3.600 20 0 BHADRM O=C([O-])c1ccc(CSC2CCCC2)s1 ZINC000071026197 601889375 /nfs/dbraw/zinc/88/93/75/601889375.db2.gz BQVRHLFDKLAGGR-UHFFFAOYSA-N -1 0 242.365 3.622 20 0 BHADRM CC(C)(C)c1ccc(-c2ccoc2C(=O)[O-])cc1 ZINC000075386182 488052349 /nfs/dbraw/zinc/05/23/49/488052349.db2.gz MJUMSRULLUTDHS-UHFFFAOYSA-N -1 0 244.290 3.942 20 0 BHADRM CCc1ccccc1-c1ccc(C(=O)[O-])cc1 ZINC000075877752 171869686 /nfs/dbraw/zinc/86/96/86/171869686.db2.gz GAMOLEMFEIWKPG-UHFFFAOYSA-N -1 0 226.275 3.614 20 0 BHADRM O=C([O-])c1sccc1CSC1CCCC1 ZINC000082501462 601889270 /nfs/dbraw/zinc/88/92/70/601889270.db2.gz PJXRLTOKSANPGZ-UHFFFAOYSA-N -1 0 242.365 3.622 20 0 BHADRM Cc1cccc(C)c1Nc1cccc(C(=O)[O-])c1 ZINC000082715684 179044857 /nfs/dbraw/zinc/04/48/57/179044857.db2.gz UZFKWYZJRFXDGQ-UHFFFAOYSA-N -1 0 241.290 3.745 20 0 BHADRM O=C([O-])c1cccc(-c2ccc3cnccc3c2)c1 ZINC000082794955 182574953 /nfs/dbraw/zinc/57/49/53/182574953.db2.gz GAWALIYKRXNQOU-UHFFFAOYSA-N -1 0 249.269 3.600 20 0 BHADRM O=C([O-])c1cccc(-c2cccc3ccncc32)c1 ZINC000082794959 487735376 /nfs/dbraw/zinc/73/53/76/487735376.db2.gz OTBQYYFPKBFWEP-UHFFFAOYSA-N -1 0 249.269 3.600 20 0 BHADRM CCCC[C@@H](CC)CSC[C@@H](C)C(=O)[O-] ZINC000083051542 600596718 /nfs/dbraw/zinc/59/67/18/600596718.db2.gz JGKJAKNROBDGIC-GHMZBOCLSA-N -1 0 232.389 3.657 20 0 BHADRM CCCC[C@H](CC)CSC[C@@H](C)C(=O)[O-] ZINC000083051543 600596596 /nfs/dbraw/zinc/59/65/96/600596596.db2.gz JGKJAKNROBDGIC-MNOVXSKESA-N -1 0 232.389 3.657 20 0 BHADRM CCCC[C@@H](CC)CSC[C@H](C)C(=O)[O-] ZINC000083051544 600596497 /nfs/dbraw/zinc/59/64/97/600596497.db2.gz JGKJAKNROBDGIC-WDEREUQCSA-N -1 0 232.389 3.657 20 0 BHADRM CCCC[C@H](CC)CSC[C@H](C)C(=O)[O-] ZINC000083051545 600596680 /nfs/dbraw/zinc/59/66/80/600596680.db2.gz JGKJAKNROBDGIC-QWRGUYRKSA-N -1 0 232.389 3.657 20 0 BHADRM Cc1cc(C)c(-c2cccc(C(=O)[O-])c2)cc1C ZINC000084055563 368846162 /nfs/dbraw/zinc/84/61/62/368846162.db2.gz RVMDNFBPPYXCKN-UHFFFAOYSA-N -1 0 240.302 3.977 20 0 BHADRM Cc1cc(C)cc(Nc2cccc(C(=O)[O-])c2)c1 ZINC000084709967 388588159 /nfs/dbraw/zinc/58/81/59/388588159.db2.gz ROTNZPCJOMPIKD-UHFFFAOYSA-N -1 0 241.290 3.745 20 0 BHADRM CCCC[C@@H](CC)CS[C@@H](C)CC(=O)[O-] ZINC000085158485 600582379 /nfs/dbraw/zinc/58/23/79/600582379.db2.gz DPQAHIBTLQUFHI-WDEREUQCSA-N -1 0 232.389 3.799 20 0 BHADRM CCCC[C@H](CC)CS[C@@H](C)CC(=O)[O-] ZINC000085158487 600582341 /nfs/dbraw/zinc/58/23/41/600582341.db2.gz DPQAHIBTLQUFHI-QWRGUYRKSA-N -1 0 232.389 3.799 20 0 BHADRM CCCC[C@@H](CC)CS[C@H](C)CC(=O)[O-] ZINC000085158489 600582396 /nfs/dbraw/zinc/58/23/96/600582396.db2.gz DPQAHIBTLQUFHI-GHMZBOCLSA-N -1 0 232.389 3.799 20 0 BHADRM CCCC[C@H](CC)CS[C@H](C)CC(=O)[O-] ZINC000085158491 600582377 /nfs/dbraw/zinc/58/23/77/600582377.db2.gz DPQAHIBTLQUFHI-MNOVXSKESA-N -1 0 232.389 3.799 20 0 BHADRM Cc1cc(C)c(-c2ccccc2C(=O)[O-])cc1C ZINC000086492596 344218512 /nfs/dbraw/zinc/21/85/12/344218512.db2.gz AUFWUHJFFXASIE-UHFFFAOYSA-N -1 0 240.302 3.977 20 0 BHADRM Cc1sc(C(=O)[O-])cc1CSCC(C)C ZINC000087794275 601670612 /nfs/dbraw/zinc/67/06/12/601670612.db2.gz RDJOUPYAVOKCKL-UHFFFAOYSA-N -1 0 244.381 3.644 20 0 BHADRM O=C([O-])c1cccc(-c2ccc3cc[nH]c3c2)c1 ZINC000095573082 384918806 /nfs/dbraw/zinc/91/88/06/384918806.db2.gz TUTQXKRQLAQCCN-UHFFFAOYSA-N -1 0 237.258 3.533 20 0 BHADRM CCCCC[C@@H](NC(=O)[O-])c1ccccc1 ZINC000117805909 589127734 /nfs/dbraw/zinc/12/77/34/589127734.db2.gz AAMUUMKHJFOGPE-GFCCVEGCSA-N -1 0 221.300 3.576 20 0 BHADRM CCCCC[C@H](NC(=O)[O-])c1ccccc1 ZINC000117805911 589127564 /nfs/dbraw/zinc/12/75/64/589127564.db2.gz AAMUUMKHJFOGPE-LBPRGKRZSA-N -1 0 221.300 3.576 20 0 BHADRM CCC(CC)Nc1ccc(C(C)(C)C(=O)[O-])cc1 ZINC000132387204 591705958 /nfs/dbraw/zinc/70/59/58/591705958.db2.gz ORCFAFIANWCWPP-UHFFFAOYSA-N -1 0 249.354 3.649 20 0 BHADRM Cc1cc(N[C@@H](C)CC(C)C)ccc1C(=O)[O-] ZINC000135074807 343192405 /nfs/dbraw/zinc/19/24/05/343192405.db2.gz NTWYGCIXJINYCO-NSHDSACASA-N -1 0 235.327 3.540 20 0 BHADRM Cc1cc(N[C@H](C)CC(C)C)ccc1C(=O)[O-] ZINC000135074824 343192215 /nfs/dbraw/zinc/19/22/15/343192215.db2.gz NTWYGCIXJINYCO-LLVKDONJSA-N -1 0 235.327 3.540 20 0 BHADRM CCCC[C@@H](SCc1ccccc1)C(=O)[O-] ZINC000146053591 582862998 /nfs/dbraw/zinc/86/29/98/582862998.db2.gz CMBWBFNPIYZKGN-GFCCVEGCSA-N -1 0 238.352 3.563 20 0 BHADRM CCCC[C@H](SCc1ccccc1)C(=O)[O-] ZINC000146053791 582581927 /nfs/dbraw/zinc/58/19/27/582581927.db2.gz CMBWBFNPIYZKGN-LBPRGKRZSA-N -1 0 238.352 3.563 20 0 BHADRM CCc1ccccc1-c1ccccc1C(=O)[O-] ZINC000147070072 342774651 /nfs/dbraw/zinc/77/46/51/342774651.db2.gz IITFXHABRVFMNJ-UHFFFAOYSA-N -1 0 226.275 3.614 20 0 BHADRM CCCC[C@H](Sc1ccc(C)cc1)C(=O)[O-] ZINC000161995617 169013333 /nfs/dbraw/zinc/01/33/33/169013333.db2.gz OQCJLNXRDUVPAD-LBPRGKRZSA-N -1 0 238.352 3.731 20 0 BHADRM CCCC[C@@H](Sc1ccc(C)cc1)C(=O)[O-] ZINC000161995751 168975063 /nfs/dbraw/zinc/97/50/63/168975063.db2.gz OQCJLNXRDUVPAD-GFCCVEGCSA-N -1 0 238.352 3.731 20 0 BHADRM CCCC[C@H](Sc1ccccc1F)C(=O)[O-] ZINC000161996636 600934792 /nfs/dbraw/zinc/93/47/92/600934792.db2.gz CDHCGELKESTUSA-NSHDSACASA-N -1 0 242.315 3.561 20 0 BHADRM CCCC[C@@H](Sc1ccccc1F)C(=O)[O-] ZINC000161996749 600935080 /nfs/dbraw/zinc/93/50/80/600935080.db2.gz CDHCGELKESTUSA-LLVKDONJSA-N -1 0 242.315 3.561 20 0 BHADRM CCCC[C@H](Sc1ccc(F)cc1)C(=O)[O-] ZINC000161997141 600935067 /nfs/dbraw/zinc/93/50/67/600935067.db2.gz DANSGOAWLWMORH-NSHDSACASA-N -1 0 242.315 3.561 20 0 BHADRM CCCC[C@@H](Sc1ccc(F)cc1)C(=O)[O-] ZINC000161997264 600934905 /nfs/dbraw/zinc/93/49/05/600934905.db2.gz DANSGOAWLWMORH-LLVKDONJSA-N -1 0 242.315 3.561 20 0 BHADRM CCCC[C@H](Sc1ccccc1C)C(=O)[O-] ZINC000162002653 600936943 /nfs/dbraw/zinc/93/69/43/600936943.db2.gz CMWRERYRFMHFMZ-LBPRGKRZSA-N -1 0 238.352 3.731 20 0 BHADRM CCCC[C@@H](Sc1ccccc1C)C(=O)[O-] ZINC000162002776 600937025 /nfs/dbraw/zinc/93/70/25/600937025.db2.gz CMWRERYRFMHFMZ-GFCCVEGCSA-N -1 0 238.352 3.731 20 0 BHADRM CCCC[C@H](SC1CCCCC1)C(=O)[O-] ZINC000162003155 600831742 /nfs/dbraw/zinc/83/17/42/600831742.db2.gz QJDVOOSEICNFOB-NSHDSACASA-N -1 0 230.373 3.696 20 0 BHADRM CCCC[C@@H](SC1CCCCC1)C(=O)[O-] ZINC000162003281 600831907 /nfs/dbraw/zinc/83/19/07/600831907.db2.gz QJDVOOSEICNFOB-LLVKDONJSA-N -1 0 230.373 3.696 20 0 BHADRM CCCC[C@H](Sc1cccc(C)c1)C(=O)[O-] ZINC000162004445 600937063 /nfs/dbraw/zinc/93/70/63/600937063.db2.gz XBLMUTRNGFCZMU-LBPRGKRZSA-N -1 0 238.352 3.731 20 0 BHADRM CCCC[C@@H](Sc1cccc(C)c1)C(=O)[O-] ZINC000162004564 600937002 /nfs/dbraw/zinc/93/70/02/600937002.db2.gz XBLMUTRNGFCZMU-GFCCVEGCSA-N -1 0 238.352 3.731 20 0 BHADRM CCCC[C@H](S[C@@H]1CCC[C@H](C)C1)C(=O)[O-] ZINC000162010324 600838005 /nfs/dbraw/zinc/83/80/05/600838005.db2.gz GNCIGFXFTGOXFX-TUAOUCFPSA-N -1 0 244.400 3.942 20 0 BHADRM CCCC[C@H](S[C@H]1CCC[C@H](C)C1)C(=O)[O-] ZINC000162010541 600838314 /nfs/dbraw/zinc/83/83/14/600838314.db2.gz GNCIGFXFTGOXFX-SRVKXCTJSA-N -1 0 244.400 3.942 20 0 BHADRM CCCC[C@H](Sc1cccc(F)c1)C(=O)[O-] ZINC000162025217 601546010 /nfs/dbraw/zinc/54/60/10/601546010.db2.gz DVABRMNDIAGJBA-NSHDSACASA-N -1 0 242.315 3.561 20 0 BHADRM CCCC[C@@H](Sc1cccc(F)c1)C(=O)[O-] ZINC000162025342 601545869 /nfs/dbraw/zinc/54/58/69/601545869.db2.gz DVABRMNDIAGJBA-LLVKDONJSA-N -1 0 242.315 3.561 20 0 BHADRM O=C([O-])c1ccccc1-c1ccc(C(F)F)cc1 ZINC000168181080 345722961 /nfs/dbraw/zinc/72/29/61/345722961.db2.gz RDRYHPVGWQCQEU-UHFFFAOYSA-N -1 0 248.228 3.989 20 0 BHADRM CCc1cccc(-c2ccccc2C(=O)[O-])c1 ZINC000168246593 364887775 /nfs/dbraw/zinc/88/77/75/364887775.db2.gz IGEXKDRHUUJYAV-UHFFFAOYSA-N -1 0 226.275 3.614 20 0 BHADRM CCCCCC(=O)Nc1cccc(Cl)c1[O-] ZINC000172110615 365293425 /nfs/dbraw/zinc/29/34/25/365293425.db2.gz WGBLAMTZIDKPAM-UHFFFAOYSA-N -1 0 241.718 3.564 20 0 BHADRM CC(C)c1cccc(N(C)CCCCC(=O)[O-])c1 ZINC000181550170 386361807 /nfs/dbraw/zinc/36/18/07/386361807.db2.gz ZUYPBXGIOIFYEN-UHFFFAOYSA-N -1 0 249.354 3.501 20 0 BHADRM CC(C(=O)Nc1c(C)cccc1O)=C1CCCC1 ZINC000183022450 385729016 /nfs/dbraw/zinc/72/90/16/385729016.db2.gz RQKOPWYANHQUNR-UHFFFAOYSA-N -1 0 245.322 3.530 20 0 BHADRM O=C([O-])c1ccccc1-c1cccc2occc21 ZINC000199465041 398070077 /nfs/dbraw/zinc/07/00/77/398070077.db2.gz WIALEYZYUOJZKM-UHFFFAOYSA-N -1 0 238.242 3.798 20 0 BHADRM CC[C@@H](C)CSCc1cc(C(=O)[O-])oc1C ZINC000201531978 582523283 /nfs/dbraw/zinc/52/32/83/582523283.db2.gz NOJWKXVMZOHMCA-MRVPVSSYSA-N -1 0 242.340 3.566 20 0 BHADRM CC[C@H](C)CSCc1cc(C(=O)[O-])oc1C ZINC000201532011 582523703 /nfs/dbraw/zinc/52/37/03/582523703.db2.gz NOJWKXVMZOHMCA-QMMMGPOBSA-N -1 0 242.340 3.566 20 0 BHADRM O=C([O-])c1cccc(-c2cccc3occc32)c1 ZINC000203879315 352566327 /nfs/dbraw/zinc/56/63/27/352566327.db2.gz ZTORGQBLVHYRKS-UHFFFAOYSA-N -1 0 238.242 3.798 20 0 BHADRM CC(C)c1ccc(-c2cc(C(=O)[O-])co2)cc1 ZINC000223862168 487798404 /nfs/dbraw/zinc/79/84/04/487798404.db2.gz BTQMZYSHXAOJPO-UHFFFAOYSA-N -1 0 230.263 3.768 20 0 BHADRM CCCC[C@H](S[C@@H]1CCC[C@@H](C)C1)C(=O)[O-] ZINC000227880520 600838097 /nfs/dbraw/zinc/83/80/97/600838097.db2.gz GNCIGFXFTGOXFX-UTUOFQBUSA-N -1 0 244.400 3.942 20 0 BHADRM CCCC[C@H](S[C@H]1CCC[C@@H](C)C1)C(=O)[O-] ZINC000227880525 600838045 /nfs/dbraw/zinc/83/80/45/600838045.db2.gz GNCIGFXFTGOXFX-WOPDTQHZSA-N -1 0 244.400 3.942 20 0 BHADRM O=C([O-])c1ccccc1-c1cccc2ccncc21 ZINC000231989324 342763274 /nfs/dbraw/zinc/76/32/74/342763274.db2.gz KBPZPSYLYKWYBV-UHFFFAOYSA-N -1 0 249.269 3.600 20 0 BHADRM CC(C)[C@H](C)SCc1ccsc1C(=O)[O-] ZINC000232706627 601894443 /nfs/dbraw/zinc/89/44/43/601894443.db2.gz FKTDRWHLUQZTCM-QMMMGPOBSA-N -1 0 244.381 3.724 20 0 BHADRM CC(C)[C@H](C)S[C@@H](C(=O)[O-])c1ccccc1 ZINC000232709775 600844209 /nfs/dbraw/zinc/84/42/09/600844209.db2.gz KBMSQRNBOWNDPG-CMPLNLGQSA-N -1 0 238.352 3.590 20 0 BHADRM CC(C)[C@H](C)S[C@@H](C)c1ccc(C(=O)[O-])o1 ZINC000232713750 600844030 /nfs/dbraw/zinc/84/40/30/600844030.db2.gz FUROQKQGYROCLI-IUCAKERBSA-N -1 0 242.340 3.817 20 0 BHADRM CC(C)[C@H](C)S[C@H](C(=O)[O-])c1ccccc1 ZINC000232722115 600844155 /nfs/dbraw/zinc/84/41/55/600844155.db2.gz KBMSQRNBOWNDPG-JQWIXIFHSA-N -1 0 238.352 3.590 20 0 BHADRM CC(C)[C@H](C)S[C@H](C)c1ccc(C(=O)[O-])o1 ZINC000232724998 600843863 /nfs/dbraw/zinc/84/38/63/600843863.db2.gz FUROQKQGYROCLI-DTWKUNHWSA-N -1 0 242.340 3.817 20 0 BHADRM Cc1oc(CS[C@H](C)C(C)C)cc1C(=O)[O-] ZINC000232774266 600844205 /nfs/dbraw/zinc/84/42/05/600844205.db2.gz BESVBZXSCZRBLV-SECBINFHSA-N -1 0 242.340 3.564 20 0 BHADRM Cc1cc(CS[C@H](C)C(C)C)oc1C(=O)[O-] ZINC000232774658 601407931 /nfs/dbraw/zinc/40/79/31/601407931.db2.gz URSIHNUAKKBJCR-SECBINFHSA-N -1 0 242.340 3.564 20 0 BHADRM CC(C)[C@@H](C)SCc1ccc(C(=O)[O-])cc1 ZINC000232778380 600844181 /nfs/dbraw/zinc/84/41/81/600844181.db2.gz RGEFKELYUDBLSJ-SNVBAGLBSA-N -1 0 238.352 3.663 20 0 BHADRM CC(C)[C@@H](C)SCc1ccc(C(=O)[O-])s1 ZINC000232778806 601894554 /nfs/dbraw/zinc/89/45/54/601894554.db2.gz CPKCZHUKFMZSRE-MRVPVSSYSA-N -1 0 244.381 3.724 20 0 BHADRM CC(C)[C@@H](C)SCc1cccc(C(=O)[O-])c1 ZINC000232782720 600844229 /nfs/dbraw/zinc/84/42/29/600844229.db2.gz DCORZTPDLMYWRS-SNVBAGLBSA-N -1 0 238.352 3.663 20 0 BHADRM CC(C)[C@@H](C)SCc1ccsc1C(=O)[O-] ZINC000232785160 601894723 /nfs/dbraw/zinc/89/47/23/601894723.db2.gz FKTDRWHLUQZTCM-MRVPVSSYSA-N -1 0 244.381 3.724 20 0 BHADRM CC(C)[C@@H](C)S[C@@H](C(=O)[O-])c1ccccc1 ZINC000232787415 600843823 /nfs/dbraw/zinc/84/38/23/600843823.db2.gz KBMSQRNBOWNDPG-ZYHUDNBSSA-N -1 0 238.352 3.590 20 0 BHADRM CC(C)[C@@H](C)S[C@@H](C)c1ccc(C(=O)[O-])o1 ZINC000232790232 600844016 /nfs/dbraw/zinc/84/40/16/600844016.db2.gz FUROQKQGYROCLI-BDAKNGLRSA-N -1 0 242.340 3.817 20 0 BHADRM Cc1oc(CS[C@@H](C)C(C)C)cc1C(=O)[O-] ZINC000232794772 600844164 /nfs/dbraw/zinc/84/41/64/600844164.db2.gz BESVBZXSCZRBLV-VIFPVBQESA-N -1 0 242.340 3.564 20 0 BHADRM Cc1cc(CS[C@@H](C)C(C)C)oc1C(=O)[O-] ZINC000232795036 601407907 /nfs/dbraw/zinc/40/79/07/601407907.db2.gz URSIHNUAKKBJCR-VIFPVBQESA-N -1 0 242.340 3.564 20 0 BHADRM CC(C)[C@@H](C)S[C@H](C(=O)[O-])c1ccccc1 ZINC000232796058 600844173 /nfs/dbraw/zinc/84/41/73/600844173.db2.gz KBMSQRNBOWNDPG-PWSUYJOCSA-N -1 0 238.352 3.590 20 0 BHADRM CC(C)[C@H](C)SCc1ccc(C(=O)[O-])cc1 ZINC000232797598 600844207 /nfs/dbraw/zinc/84/42/07/600844207.db2.gz RGEFKELYUDBLSJ-JTQLQIEISA-N -1 0 238.352 3.663 20 0 BHADRM CC(C)[C@H](C)SCc1ccc(C(=O)[O-])s1 ZINC000232797902 601894838 /nfs/dbraw/zinc/89/48/38/601894838.db2.gz CPKCZHUKFMZSRE-QMMMGPOBSA-N -1 0 244.381 3.724 20 0 BHADRM CC(C)[C@@H](C)S[C@H](C)c1ccc(C(=O)[O-])o1 ZINC000232799118 600844187 /nfs/dbraw/zinc/84/41/87/600844187.db2.gz FUROQKQGYROCLI-RKDXNWHRSA-N -1 0 242.340 3.817 20 0 BHADRM CC(C)[C@H](C)SCc1cccc(C(=O)[O-])c1 ZINC000232800760 600844439 /nfs/dbraw/zinc/84/44/39/600844439.db2.gz DCORZTPDLMYWRS-JTQLQIEISA-N -1 0 238.352 3.663 20 0 BHADRM CCCCSCc1ccc(C(=O)[O-])c(F)c1 ZINC000232980504 601812502 /nfs/dbraw/zinc/81/25/02/601812502.db2.gz MAGQVTDACHSRBW-UHFFFAOYSA-N -1 0 242.315 3.557 20 0 BHADRM CCCCCSCc1cc(C(=O)[O-])c(C)o1 ZINC000233062803 600439654 /nfs/dbraw/zinc/43/96/54/600439654.db2.gz CQSRAOPGIXNZSS-UHFFFAOYSA-N -1 0 242.340 3.710 20 0 BHADRM CC[C@@H](C)CS[C@@H](C(=O)[O-])c1ccccc1 ZINC000233843910 601677399 /nfs/dbraw/zinc/67/73/99/601677399.db2.gz UZUFJGXWEFLVKV-ZYHUDNBSSA-N -1 0 238.352 3.592 20 0 BHADRM CC[C@@H](C)CS[C@@H](C)c1ccc(C(=O)[O-])o1 ZINC000233845455 601677482 /nfs/dbraw/zinc/67/74/82/601677482.db2.gz NKJYRLKLPVSKEE-BDAKNGLRSA-N -1 0 242.340 3.818 20 0 BHADRM CC[C@@H](C)CS[C@H](C(=O)[O-])c1ccccc1 ZINC000233850073 601677394 /nfs/dbraw/zinc/67/73/94/601677394.db2.gz UZUFJGXWEFLVKV-PWSUYJOCSA-N -1 0 238.352 3.592 20 0 BHADRM CC[C@@H](C)CS[C@H](C)c1ccc(C(=O)[O-])o1 ZINC000233851018 601677500 /nfs/dbraw/zinc/67/75/00/601677500.db2.gz NKJYRLKLPVSKEE-RKDXNWHRSA-N -1 0 242.340 3.818 20 0 BHADRM CC[C@H](C)CS[C@@H](C(=O)[O-])c1ccccc1 ZINC000234020016 601677416 /nfs/dbraw/zinc/67/74/16/601677416.db2.gz UZUFJGXWEFLVKV-CMPLNLGQSA-N -1 0 238.352 3.592 20 0 BHADRM CC[C@H](C)CS[C@@H](C)c1ccc(C(=O)[O-])o1 ZINC000234021102 601677280 /nfs/dbraw/zinc/67/72/80/601677280.db2.gz NKJYRLKLPVSKEE-IUCAKERBSA-N -1 0 242.340 3.818 20 0 BHADRM CC[C@H](C)CS[C@H](C(=O)[O-])c1ccccc1 ZINC000234023810 601677335 /nfs/dbraw/zinc/67/73/35/601677335.db2.gz UZUFJGXWEFLVKV-JQWIXIFHSA-N -1 0 238.352 3.592 20 0 BHADRM CC[C@H](C)CS[C@H](C)c1ccc(C(=O)[O-])o1 ZINC000234024977 601677386 /nfs/dbraw/zinc/67/73/86/601677386.db2.gz NKJYRLKLPVSKEE-DTWKUNHWSA-N -1 0 242.340 3.818 20 0 BHADRM CC(C)(C)c1ccc(-c2cc(C(=O)[O-])co2)cc1 ZINC000257606089 349469576 /nfs/dbraw/zinc/46/95/76/349469576.db2.gz ZOKYOGGHOBNSDW-UHFFFAOYSA-N -1 0 244.290 3.942 20 0 BHADRM CC[C@@H](C)[C@H](C)Nc1cccc(CCC(=O)[O-])c1 ZINC000263343992 135348318 /nfs/dbraw/zinc/34/83/18/135348318.db2.gz STKOGLUCKQDJSS-NEPJUHHUSA-N -1 0 249.354 3.550 20 0 BHADRM CC[C@H](C)[C@@H](C)Nc1cccc(CCC(=O)[O-])c1 ZINC000263343993 135347979 /nfs/dbraw/zinc/34/79/79/135347979.db2.gz STKOGLUCKQDJSS-NWDGAFQWSA-N -1 0 249.354 3.550 20 0 BHADRM CC[C@H](C)[C@H](C)Nc1cccc(CCC(=O)[O-])c1 ZINC000263343994 535944400 /nfs/dbraw/zinc/94/44/00/535944400.db2.gz STKOGLUCKQDJSS-RYUDHWBXSA-N -1 0 249.354 3.550 20 0 BHADRM CC[C@@H](C)[C@@H](C)Nc1cccc(CCC(=O)[O-])c1 ZINC000263343995 535646359 /nfs/dbraw/zinc/64/63/59/535646359.db2.gz STKOGLUCKQDJSS-VXGBXAGGSA-N -1 0 249.354 3.550 20 0 BHADRM CC(C)(C)CCNc1cccc(CCC(=O)[O-])c1 ZINC000263453188 135355506 /nfs/dbraw/zinc/35/55/06/135355506.db2.gz AGVBAOVUYDAXOH-UHFFFAOYSA-N -1 0 249.354 3.552 20 0 BHADRM CC[C@H](Nc1cccc(CCC(=O)[O-])c1)C(C)C ZINC000263462622 135356510 /nfs/dbraw/zinc/35/65/10/135356510.db2.gz CCBCILVGGWPHEY-AWEZNQCLSA-N -1 0 249.354 3.550 20 0 BHADRM CC[C@@H](Nc1cccc(CCC(=O)[O-])c1)C(C)C ZINC000263462624 135355835 /nfs/dbraw/zinc/35/58/35/135355835.db2.gz CCBCILVGGWPHEY-CQSZACIVSA-N -1 0 249.354 3.550 20 0 BHADRM CC(C)CCCNc1cccc(CCC(=O)[O-])c1 ZINC000263466562 135355880 /nfs/dbraw/zinc/35/58/80/135355880.db2.gz CRPBMUAYUNHKPO-UHFFFAOYSA-N -1 0 249.354 3.552 20 0 BHADRM CCCC[C@@H](C)Nc1cccc(CCC(=O)[O-])c1 ZINC000263506973 359482224 /nfs/dbraw/zinc/48/22/24/359482224.db2.gz MHEDAVOUYQIVAX-GFCCVEGCSA-N -1 0 249.354 3.694 20 0 BHADRM CCCC[C@H](C)Nc1cccc(CCC(=O)[O-])c1 ZINC000263506975 359482345 /nfs/dbraw/zinc/48/23/45/359482345.db2.gz MHEDAVOUYQIVAX-LBPRGKRZSA-N -1 0 249.354 3.694 20 0 BHADRM CCC[C@@H](C)CNc1cccc(CCC(=O)[O-])c1 ZINC000263526010 135358230 /nfs/dbraw/zinc/35/82/30/135358230.db2.gz UCMMYFZXUDHQIY-GFCCVEGCSA-N -1 0 249.354 3.552 20 0 BHADRM CCC[C@H](C)CNc1cccc(CCC(=O)[O-])c1 ZINC000263526011 535614779 /nfs/dbraw/zinc/61/47/79/535614779.db2.gz UCMMYFZXUDHQIY-LBPRGKRZSA-N -1 0 249.354 3.552 20 0 BHADRM CCC(CC)CNc1cccc(CCC(=O)[O-])c1 ZINC000263532019 535025466 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/nfs/dbraw/zinc/33/90/47/587339047.db2.gz MZXSOSSCKSGDSU-BZJXQOFCSA-N -1 0 242.365 3.573 20 0 BHADRM C/C(=C\CS[C@@H](C)c1cccs1)C(=O)[O-] ZINC000825786667 587339259 /nfs/dbraw/zinc/33/92/59/587339259.db2.gz MZXSOSSCKSGDSU-QRJSTWQJSA-N -1 0 242.365 3.573 20 0 BHADRM C/C(=C/CS[C@@H](C)c1cccs1)C(=O)[O-] ZINC000825786668 587339390 /nfs/dbraw/zinc/33/93/90/587339390.db2.gz MZXSOSSCKSGDSU-RDOCRHDPSA-N -1 0 242.365 3.573 20 0 BHADRM C/C(=C\CS[C@H](C)c1cccs1)C(=O)[O-] ZINC000825786669 587338308 /nfs/dbraw/zinc/33/83/08/587338308.db2.gz MZXSOSSCKSGDSU-WHXYTISESA-N -1 0 242.365 3.573 20 0 BHADRM CC(C)CCNc1ccc(C(C)(C)C(=O)[O-])cc1 ZINC000826855169 587364331 /nfs/dbraw/zinc/36/43/31/587364331.db2.gz HDMHJGZBQWPENY-UHFFFAOYSA-N -1 0 249.354 3.507 20 0 BHADRM C[C@@H](CC(=O)[O-])SCCCC1CCCC1 ZINC000827385149 587379069 /nfs/dbraw/zinc/37/90/69/587379069.db2.gz HJQJODZVLSMTGH-JTQLQIEISA-N -1 0 230.373 3.553 20 0 BHADRM C[C@H](CC(=O)[O-])SCCCC1CCCC1 ZINC000827385150 587379075 /nfs/dbraw/zinc/37/90/75/587379075.db2.gz HJQJODZVLSMTGH-SNVBAGLBSA-N -1 0 230.373 3.553 20 0 BHADRM C[C@@H](S[C@H](C)c1cccc(Cl)c1)C(=O)[O-] ZINC000827902965 587408047 /nfs/dbraw/zinc/40/80/47/587408047.db2.gz ZHZOOSAREBMUPT-HTQZYQBOSA-N -1 0 244.743 3.607 20 0 BHADRM C[C@@H](S[C@@H](C)c1cccc(Cl)c1)C(=O)[O-] ZINC000827902966 587408196 /nfs/dbraw/zinc/40/81/96/587408196.db2.gz ZHZOOSAREBMUPT-JGVFFNPUSA-N -1 0 244.743 3.607 20 0 BHADRM C[C@@H](S[C@@H](C)C(=O)[O-])c1cccc(Cl)c1 ZINC000827902967 587408221 /nfs/dbraw/zinc/40/82/21/587408221.db2.gz ZHZOOSAREBMUPT-SFYZADRCSA-N -1 0 244.743 3.607 20 0 BHADRM C[C@H](S[C@@H](C)c1cccc(Cl)c1)C(=O)[O-] ZINC000827902968 587408517 /nfs/dbraw/zinc/40/85/17/587408517.db2.gz ZHZOOSAREBMUPT-YUMQZZPRSA-N -1 0 244.743 3.607 20 0 BHADRM C[C@H](SCc1ccc2ccccc2c1)C(=O)[O-] ZINC000827909140 587409456 /nfs/dbraw/zinc/40/94/56/587409456.db2.gz SVZPCFVBAQWGLD-JTQLQIEISA-N -1 0 246.331 3.546 20 0 BHADRM C[C@@H](SCc1ccc2ccccc2c1)C(=O)[O-] ZINC000827909143 587409447 /nfs/dbraw/zinc/40/94/47/587409447.db2.gz SVZPCFVBAQWGLD-SNVBAGLBSA-N -1 0 246.331 3.546 20 0 BHADRM CC[C@@H](C)CNc1ccc(C(C)(C)C(=O)[O-])cc1 ZINC000828747833 587460059 /nfs/dbraw/zinc/46/00/59/587460059.db2.gz YEECEUWORVJVDJ-LLVKDONJSA-N -1 0 249.354 3.507 20 0 BHADRM CC[C@H](C)CNc1ccc(C(C)(C)C(=O)[O-])cc1 ZINC000828747834 587460226 /nfs/dbraw/zinc/46/02/26/587460226.db2.gz YEECEUWORVJVDJ-NSHDSACASA-N -1 0 249.354 3.507 20 0 BHADRM CCC(CC)SCc1ccc(C(=O)[O-])s1 ZINC000828862558 587467294 /nfs/dbraw/zinc/46/72/94/587467294.db2.gz ORGRTISJMZNXGD-UHFFFAOYSA-N -1 0 244.381 3.868 20 0 BHADRM CCC(CC)SCc1ccsc1C(=O)[O-] ZINC000828863286 587467353 /nfs/dbraw/zinc/46/73/53/587467353.db2.gz ZERUAMCUQXGHCE-UHFFFAOYSA-N -1 0 244.381 3.868 20 0 BHADRM CCC(CC)SCc1cc(C)c(C(=O)[O-])o1 ZINC000828863298 587467464 /nfs/dbraw/zinc/46/74/64/587467464.db2.gz ZLSCCNSZTQUEBL-UHFFFAOYSA-N -1 0 242.340 3.708 20 0 BHADRM CC[C@@H](S[C@@H](CC)C(=O)[O-])c1ccccc1 ZINC000829021215 587479625 /nfs/dbraw/zinc/47/96/25/587479625.db2.gz PGPUCKXKNZHXIW-NEPJUHHUSA-N -1 0 238.352 3.734 20 0 BHADRM CC[C@@H](S[C@@H](CC)c1ccccc1)C(=O)[O-] ZINC000829021220 587479833 /nfs/dbraw/zinc/47/98/33/587479833.db2.gz PGPUCKXKNZHXIW-NWDGAFQWSA-N -1 0 238.352 3.734 20 0 BHADRM CC[C@H](S[C@@H](CC)c1ccccc1)C(=O)[O-] ZINC000829021223 587479786 /nfs/dbraw/zinc/47/97/86/587479786.db2.gz PGPUCKXKNZHXIW-RYUDHWBXSA-N -1 0 238.352 3.734 20 0 BHADRM CC[C@@H](S[C@H](CC)c1ccccc1)C(=O)[O-] ZINC000829021225 587479994 /nfs/dbraw/zinc/47/99/94/587479994.db2.gz PGPUCKXKNZHXIW-VXGBXAGGSA-N -1 0 238.352 3.734 20 0 BHADRM CC[C@@H](SCCCC(=O)[O-])c1ccccc1 ZINC000829021817 587479718 /nfs/dbraw/zinc/47/97/18/587479718.db2.gz YQRSGFAMESAJLK-GFCCVEGCSA-N -1 0 238.352 3.736 20 0 BHADRM CC[C@H](SCCCC(=O)[O-])c1ccccc1 ZINC000829021818 587479781 /nfs/dbraw/zinc/47/97/81/587479781.db2.gz YQRSGFAMESAJLK-LBPRGKRZSA-N -1 0 238.352 3.736 20 0 BHADRM CCCC(CCC)SC/C=C(\C)C(=O)[O-] ZINC000829222686 587489017 /nfs/dbraw/zinc/48/90/17/587489017.db2.gz DZIYTZZRIVNEJA-CSKARUKUSA-N -1 0 230.373 3.719 20 0 BHADRM CCCC(CCC)SC/C=C(/C)C(=O)[O-] ZINC000829222687 587488968 /nfs/dbraw/zinc/48/89/68/587488968.db2.gz DZIYTZZRIVNEJA-NTMALXAHSA-N -1 0 230.373 3.719 20 0 BHADRM CCCC[C@H](SC(CC)CC)C(=O)[O-] ZINC000829296743 587491965 /nfs/dbraw/zinc/49/19/65/587491965.db2.gz XXPACXDXJHAIOY-JTQLQIEISA-N -1 0 218.362 3.552 20 0 BHADRM CCCC[C@@H](SC(CC)CC)C(=O)[O-] ZINC000829296748 587491626 /nfs/dbraw/zinc/49/16/26/587491626.db2.gz XXPACXDXJHAIOY-SNVBAGLBSA-N -1 0 218.362 3.552 20 0 BHADRM CCCCCCNc1ccc(CCC(=O)[O-])cc1 ZINC000829356817 587493900 /nfs/dbraw/zinc/49/39/00/587493900.db2.gz KQRZAFHHTMENEL-UHFFFAOYSA-N -1 0 249.354 3.696 20 0 BHADRM CCCCCCNc1cccc(NC(=O)[O-])c1 ZINC000829358010 587494008 /nfs/dbraw/zinc/49/40/08/587494008.db2.gz XGXJXHQVOANNPE-UHFFFAOYSA-N -1 0 236.315 3.769 20 0 BHADRM CCCCCNc1ccc(C(C)(C)C(=O)[O-])cc1 ZINC000829363396 587494455 /nfs/dbraw/zinc/49/44/55/587494455.db2.gz GIVRVPQSJQADOT-UHFFFAOYSA-N -1 0 249.354 3.651 20 0 BHADRM CCCCCNc1ccc(F)c(NC(=O)[O-])c1 ZINC000829363502 587494364 /nfs/dbraw/zinc/49/43/64/587494364.db2.gz HBMPBGRNUGKPLJ-UHFFFAOYSA-N -1 0 240.278 3.518 20 0 BHADRM Cc1c2ccccc2nc(C(C)(C)C)c1C(=O)[O-] ZINC000832851355 587693554 /nfs/dbraw/zinc/69/35/54/587693554.db2.gz LZCMQFBHYWFRIE-UHFFFAOYSA-N -1 0 243.306 3.539 20 0 BHADRM Cc1cc([C@@H](C)SCC(C)C)oc1C(=O)[O-] ZINC000832874304 587694098 /nfs/dbraw/zinc/69/40/98/587694098.db2.gz OOZOKTJWHIKMPM-SECBINFHSA-N -1 0 242.340 3.736 20 0 BHADRM Cc1cc([C@H](C)SCC(C)C)oc1C(=O)[O-] ZINC000832874315 587693937 /nfs/dbraw/zinc/69/39/37/587693937.db2.gz OOZOKTJWHIKMPM-VIFPVBQESA-N -1 0 242.340 3.736 20 0 BHADRM Cc1cccc([C@@H](C)S[C@H](C)CC(=O)[O-])c1 ZINC000832965487 587695845 /nfs/dbraw/zinc/69/58/45/587695845.db2.gz CEWTXKZBPRZPKO-GHMZBOCLSA-N -1 0 238.352 3.652 20 0 BHADRM Cc1cccc([C@H](C)S[C@H](C)CC(=O)[O-])c1 ZINC000832965502 587695862 /nfs/dbraw/zinc/69/58/62/587695862.db2.gz CEWTXKZBPRZPKO-MNOVXSKESA-N -1 0 238.352 3.652 20 0 BHADRM Cc1cccc([C@H](C)S[C@@H](C)CC(=O)[O-])c1 ZINC000832965505 587695926 /nfs/dbraw/zinc/69/59/26/587695926.db2.gz CEWTXKZBPRZPKO-QWRGUYRKSA-N -1 0 238.352 3.652 20 0 BHADRM Cc1cccc([C@@H](C)S[C@@H](C)CC(=O)[O-])c1 ZINC000832965507 587695338 /nfs/dbraw/zinc/69/53/38/587695338.db2.gz CEWTXKZBPRZPKO-WDEREUQCSA-N -1 0 238.352 3.652 20 0 BHADRM Cc1cccc([C@H]2CCCCN2C(=O)[O-])c1C ZINC000832966086 587695903 /nfs/dbraw/zinc/69/59/03/587695903.db2.gz QTJZOWUWUJEJBU-CYBMUJFWSA-N -1 0 233.311 3.508 20 0 BHADRM Cc1cccc([C@@H]2CCCCN2C(=O)[O-])c1C ZINC000832966087 587695901 /nfs/dbraw/zinc/69/59/01/587695901.db2.gz QTJZOWUWUJEJBU-ZDUSSCGKSA-N -1 0 233.311 3.508 20 0 BHADRM Cc1cccc([C@@H](C)SC[C@@H](C)C(=O)[O-])c1 ZINC000832966673 587695737 /nfs/dbraw/zinc/69/57/37/587695737.db2.gz WBPPXBISTYEEAX-GHMZBOCLSA-N -1 0 238.352 3.510 20 0 BHADRM Cc1cccc([C@H](C)SC[C@@H](C)C(=O)[O-])c1 ZINC000832966674 587695850 /nfs/dbraw/zinc/69/58/50/587695850.db2.gz WBPPXBISTYEEAX-MNOVXSKESA-N -1 0 238.352 3.510 20 0 BHADRM Cc1cccc([C@H](C)SC[C@H](C)C(=O)[O-])c1 ZINC000832966675 587696116 /nfs/dbraw/zinc/69/61/16/587696116.db2.gz WBPPXBISTYEEAX-QWRGUYRKSA-N -1 0 238.352 3.510 20 0 BHADRM Cc1cccc([C@@H](C)SC[C@H](C)C(=O)[O-])c1 ZINC000832966676 587695830 /nfs/dbraw/zinc/69/58/30/587695830.db2.gz WBPPXBISTYEEAX-WDEREUQCSA-N -1 0 238.352 3.510 20 0 BHADRM Cc1ccccc1[C@@H](C)S[C@H](C)CC(=O)[O-] ZINC000832976854 587695999 /nfs/dbraw/zinc/69/59/99/587695999.db2.gz HCCNJPFIUSXUHY-GHMZBOCLSA-N -1 0 238.352 3.652 20 0 BHADRM Cc1ccccc1[C@H](C)S[C@H](C)CC(=O)[O-] ZINC000832976855 587695699 /nfs/dbraw/zinc/69/56/99/587695699.db2.gz HCCNJPFIUSXUHY-MNOVXSKESA-N -1 0 238.352 3.652 20 0 BHADRM Cc1ccccc1[C@H](C)S[C@@H](C)CC(=O)[O-] ZINC000832976856 587696117 /nfs/dbraw/zinc/69/61/17/587696117.db2.gz HCCNJPFIUSXUHY-QWRGUYRKSA-N -1 0 238.352 3.652 20 0 BHADRM Cc1ccccc1[C@@H](C)S[C@@H](C)CC(=O)[O-] ZINC000832976857 587695864 /nfs/dbraw/zinc/69/58/64/587695864.db2.gz HCCNJPFIUSXUHY-WDEREUQCSA-N -1 0 238.352 3.652 20 0 BHADRM Cc1ccccc1[C@@H](C)SC[C@@H](C)C(=O)[O-] ZINC000832977009 587695782 /nfs/dbraw/zinc/69/57/82/587695782.db2.gz MMYJCYPQPPLUAN-GHMZBOCLSA-N -1 0 238.352 3.510 20 0 BHADRM Cc1ccccc1[C@H](C)SC[C@@H](C)C(=O)[O-] ZINC000832977010 587695785 /nfs/dbraw/zinc/69/57/85/587695785.db2.gz MMYJCYPQPPLUAN-MNOVXSKESA-N -1 0 238.352 3.510 20 0 BHADRM Cc1ccccc1[C@H](C)SC[C@H](C)C(=O)[O-] ZINC000832977011 587695810 /nfs/dbraw/zinc/69/58/10/587695810.db2.gz MMYJCYPQPPLUAN-QWRGUYRKSA-N -1 0 238.352 3.510 20 0 BHADRM Cc1ccccc1[C@@H](C)SC[C@H](C)C(=O)[O-] ZINC000832977012 587695988 /nfs/dbraw/zinc/69/59/88/587695988.db2.gz MMYJCYPQPPLUAN-WDEREUQCSA-N -1 0 238.352 3.510 20 0 BHADRM CC(C)(C)C[C@@H](Sc1ccccc1)C(=O)[O-] ZINC000833429059 587714678 /nfs/dbraw/zinc/71/46/78/587714678.db2.gz GOQHWMXKZUDBIY-LLVKDONJSA-N -1 0 238.352 3.668 20 0 BHADRM CC(C)(C)C[C@H](Sc1ccccc1)C(=O)[O-] ZINC000833429060 587714586 /nfs/dbraw/zinc/71/45/86/587714586.db2.gz GOQHWMXKZUDBIY-NSHDSACASA-N -1 0 238.352 3.668 20 0 BHADRM CC(C)(C)C[C@H](SC1CCCC1)C(=O)[O-] ZINC000833429388 587715008 /nfs/dbraw/zinc/71/50/08/587715008.db2.gz KILWUPDHHBDJEI-JTQLQIEISA-N -1 0 230.373 3.552 20 0 BHADRM CC(C)(C)C[C@@H](SC1CCCC1)C(=O)[O-] ZINC000833429393 587714289 /nfs/dbraw/zinc/71/42/89/587714289.db2.gz KILWUPDHHBDJEI-SNVBAGLBSA-N -1 0 230.373 3.552 20 0 BHADRM CC(C)(C)CNc1ccc(C(C)(C)C(=O)[O-])cc1 ZINC000833430044 587714741 /nfs/dbraw/zinc/71/47/41/587714741.db2.gz FODRFIMXGQDURY-UHFFFAOYSA-N -1 0 249.354 3.507 20 0 BHADRM CC(C)(C)C[C@@H](Sc1cccs1)C(=O)[O-] ZINC000833430536 587715016 /nfs/dbraw/zinc/71/50/16/587715016.db2.gz WWLPDSFUMWYBAA-MRVPVSSYSA-N -1 0 244.381 3.730 20 0 BHADRM CC(C)(C)C[C@H](Sc1cccs1)C(=O)[O-] ZINC000833430544 587714886 /nfs/dbraw/zinc/71/48/86/587714886.db2.gz WWLPDSFUMWYBAA-QMMMGPOBSA-N -1 0 244.381 3.730 20 0 BHADRM CC(C)[C@@H](C)S[C@H](CC(C)(C)C)C(=O)[O-] ZINC000833468979 587716302 /nfs/dbraw/zinc/71/63/02/587716302.db2.gz OPSRECIGESODET-NXEZZACHSA-N -1 0 232.389 3.654 20 0 BHADRM CC(C)[C@H](C)S[C@@H](CC(C)(C)C)C(=O)[O-] ZINC000833468982 587716259 /nfs/dbraw/zinc/71/62/59/587716259.db2.gz OPSRECIGESODET-UWVGGRQHSA-N -1 0 232.389 3.654 20 0 BHADRM CC(C)[C@H](C)S[C@H](CC(C)(C)C)C(=O)[O-] ZINC000833468984 587716402 /nfs/dbraw/zinc/71/64/02/587716402.db2.gz OPSRECIGESODET-VHSXEESVSA-N -1 0 232.389 3.654 20 0 BHADRM CC(C)[C@@H](C)S[C@@H](CC(C)(C)C)C(=O)[O-] ZINC000833468986 587716304 /nfs/dbraw/zinc/71/63/04/587716304.db2.gz OPSRECIGESODET-ZJUUUORDSA-N -1 0 232.389 3.654 20 0 BHADRM CC(C)C[C@H](C)Nc1ccc(NC(=O)[O-])cc1 ZINC000833474934 587716676 /nfs/dbraw/zinc/71/66/76/587716676.db2.gz BZDKUPZIJOXDIZ-JTQLQIEISA-N -1 0 236.315 3.623 20 0 BHADRM CC(C)C[C@@H](C)Nc1ccc(NC(=O)[O-])cc1 ZINC000833474935 587716787 /nfs/dbraw/zinc/71/67/87/587716787.db2.gz BZDKUPZIJOXDIZ-SNVBAGLBSA-N -1 0 236.315 3.623 20 0 BHADRM CC(C)C[C@H](C)Nc1cccc(NC(=O)[O-])c1 ZINC000833475674 587716735 /nfs/dbraw/zinc/71/67/35/587716735.db2.gz SFUHECXPZGLLAT-JTQLQIEISA-N -1 0 236.315 3.623 20 0 BHADRM CC(C)C[C@@H](C)Nc1cccc(NC(=O)[O-])c1 ZINC000833475675 587716750 /nfs/dbraw/zinc/71/67/50/587716750.db2.gz SFUHECXPZGLLAT-SNVBAGLBSA-N -1 0 236.315 3.623 20 0 BHADRM CC(C)SCc1cc(C(=O)[O-])ccc1Cl ZINC000833508592 587718245 /nfs/dbraw/zinc/71/82/45/587718245.db2.gz YCLWAOHQAZOWCZ-UHFFFAOYSA-N -1 0 244.743 3.680 20 0 BHADRM CC(C)c1ccc([C@H]2CCCN2C(=O)[O-])cc1 ZINC000833509668 604864294 /nfs/dbraw/zinc/86/42/94/604864294.db2.gz AAFAAXJAMBOUGL-CYBMUJFWSA-N -1 0 233.311 3.625 20 0 BHADRM CC(C)c1ccc([C@@H]2CCCN2C(=O)[O-])cc1 ZINC000833509669 604864478 /nfs/dbraw/zinc/86/44/78/604864478.db2.gz AAFAAXJAMBOUGL-ZDUSSCGKSA-N -1 0 233.311 3.625 20 0 BHADRM C[C@H](Nc1cccc(NC(=O)[O-])c1)C1CCCC1 ZINC000833524129 587718700 /nfs/dbraw/zinc/71/87/00/587718700.db2.gz AVRHDYXMMDWGTQ-JTQLQIEISA-N -1 0 248.326 3.767 20 0 BHADRM C[C@@H](Nc1cccc(NC(=O)[O-])c1)C1CCCC1 ZINC000833524130 587718756 /nfs/dbraw/zinc/71/87/56/587718756.db2.gz 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