smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(CN(CCC(=O)[O-])C(C)C)on1 ZINC000705570703 977283495 /nfs/dbraw/zinc/28/34/95/977283495.db2.gz HFDVMKQRDWIHSC-UHFFFAOYSA-N -1 3 242.275 1.368 10 0 BDAEHM O=C([O-])c1csc(CN2CCC[C@H](O)C2)c1 ZINC000711391907 977541768 /nfs/dbraw/zinc/54/17/68/977541768.db2.gz DNRHGSRUIYEBNA-VIFPVBQESA-N -1 3 241.312 1.403 10 0 BDAEHM Cc1conc1CN1C[C@@H](C)[C@H](CC(=O)[O-])C1 ZINC000722693767 978164218 /nfs/dbraw/zinc/16/42/18/978164218.db2.gz PLZFBVNIXDZODY-PSASIEDQSA-N -1 3 238.287 1.526 10 0 BDAEHM C[C@@H]1CSC[C@@H]1NCc1cc(C(=O)[O-])no1 ZINC000397823514 973025566 /nfs/dbraw/zinc/02/55/66/973025566.db2.gz KQOKNAUKTUDGCK-MUWHJKNJSA-N -1 3 242.300 1.214 10 0 BDAEHM O=C([O-])c1coc(CNCCc2cn[nH]c2)c1 ZINC000379576376 971643997 /nfs/dbraw/zinc/64/39/97/971643997.db2.gz ZLKPTCJVJOYROI-UHFFFAOYSA-N -1 3 235.243 1.033 10 0 BDAEHM O=C([O-])CC[C@H]1CCCN(Cc2cn[nH]c2)C1 ZINC000379953132 971666927 /nfs/dbraw/zinc/66/69/27/971666927.db2.gz JLHXWDSCYWCFEL-SNVBAGLBSA-N -1 3 237.303 1.487 10 0 BDAEHM C[C@@H]1CN(Cc2cc(C(=O)[O-])no2)C(C)(C)C1 ZINC000380383204 971693190 /nfs/dbraw/zinc/69/31/90/971693190.db2.gz SGFYUCKRTPGHLH-QMMMGPOBSA-N -1 3 238.287 1.993 10 0 BDAEHM CO[C@H](C)CN(C)Cc1ccoc1C(=O)[O-] ZINC000380504304 971702692 /nfs/dbraw/zinc/70/26/92/971702692.db2.gz HDKDVDFKERHQDY-MRVPVSSYSA-N -1 3 227.260 1.445 10 0 BDAEHM CO[C@@H](C)CN(C)Cc1ccoc1C(=O)[O-] ZINC000380504316 971703251 /nfs/dbraw/zinc/70/32/51/971703251.db2.gz HDKDVDFKERHQDY-QMMMGPOBSA-N -1 3 227.260 1.445 10 0 BDAEHM Cc1cc(CN2CCC[C@@H](C(=O)[O-])C2)n[nH]1 ZINC000321567847 951017523 /nfs/dbraw/zinc/01/75/23/951017523.db2.gz GQFBOPGVNCVWCH-SECBINFHSA-N -1 3 223.276 1.015 10 0 BDAEHM CCc1nc(CNC[C@@H](C)C(=O)[O-])cs1 ZINC000328158723 951122867 /nfs/dbraw/zinc/12/28/67/951122867.db2.gz UUURPBXYBDTRQF-SSDOTTSWSA-N -1 3 228.317 1.516 10 0 BDAEHM O=C([O-])CCN1CC[C@H](n2cc(Cl)cn2)C1 ZINC000390215397 951371952 /nfs/dbraw/zinc/37/19/52/951371952.db2.gz WZYHDLCTERNLGS-VIFPVBQESA-N -1 3 243.694 1.258 10 0 BDAEHM CCN(Cc1cc(C(=O)[O-])no1)C(C)(C)C ZINC000382252207 971805230 /nfs/dbraw/zinc/80/52/30/971805230.db2.gz KPWOKOPYLRDYIA-UHFFFAOYSA-N -1 3 226.276 1.993 10 0 BDAEHM CS[C@@H]1CCN(Cc2ccc(C(=O)[O-])o2)C1 ZINC000382973823 971842875 /nfs/dbraw/zinc/84/28/75/971842875.db2.gz RYHVZLVKXOBVOL-SECBINFHSA-N -1 3 241.312 1.915 10 0 BDAEHM Cc1cnc(CN2CC[C@@H](C)[C@H](C(=O)[O-])C2)cn1 ZINC000693475720 954759464 /nfs/dbraw/zinc/75/94/64/954759464.db2.gz NCZYSFDOMNSBHG-BXKDBHETSA-N -1 3 249.314 1.328 10 0 BDAEHM Cc1cnc(CN2CC[C@H](C(=O)[O-])[C@@H](C)C2)cn1 ZINC000693805635 954769840 /nfs/dbraw/zinc/76/98/40/954769840.db2.gz LEHSWIIONXAGMT-CABZTGNLSA-N -1 3 249.314 1.328 10 0 BDAEHM Cc1oncc1CN1CC[C@@H](C)[C@@H](C(=O)[O-])C1 ZINC000700773631 954871256 /nfs/dbraw/zinc/87/12/56/954871256.db2.gz UUYPYDDYHYGXFN-KCJUWKMLSA-N -1 3 238.287 1.526 10 0 BDAEHM Cc1c[nH]nc1CN1C[C@H](C(=O)[O-])CC[C@@H]1C ZINC000715423808 955111342 /nfs/dbraw/zinc/11/13/42/955111342.db2.gz HTXIOOIAZFEUCU-VHSXEESVSA-N -1 3 237.303 1.403 10 0 BDAEHM C[C@H]1C[C@H](NCCCC(=O)[O-])c2nccn21 ZINC000379258265 968067963 /nfs/dbraw/zinc/06/79/63/968067963.db2.gz GGGVZENQCMPCBL-IUCAKERBSA-N -1 3 223.276 1.343 10 0 BDAEHM Cc1nccnc1CN1CCC[C@H](CC(=O)[O-])C1 ZINC000699776655 968977217 /nfs/dbraw/zinc/97/72/17/968977217.db2.gz OTDDSVVULDAGJK-LLVKDONJSA-N -1 3 249.314 1.472 10 0 BDAEHM Cc1c[nH]nc1CN1C[C@@H](C)C[C@H](C(=O)[O-])C1 ZINC000715426057 969081381 /nfs/dbraw/zinc/08/13/81/969081381.db2.gz LAYLEEXVLUASRP-WPRPVWTQSA-N -1 3 237.303 1.261 10 0 BDAEHM Cc1cn(C)nc1CNCCCCC(=O)[O-] ZINC000723503184 969121971 /nfs/dbraw/zinc/12/19/71/969121971.db2.gz OMJIQTZVYGPUSZ-UHFFFAOYSA-N -1 3 225.292 1.073 10 0 BDAEHM CC[C@@H]1CN(C/C(C)=C\C(=O)[O-])C[C@H](CC)O1 ZINC000398619529 973158837 /nfs/dbraw/zinc/15/88/37/973158837.db2.gz GAGMHOUJBQTBDG-BCJNBQOMSA-N -1 3 241.331 1.907 10 0 BDAEHM Cc1nc(C)c(CN2CC(C)(C(=O)[O-])C2)s1 ZINC000399167617 973198249 /nfs/dbraw/zinc/19/82/49/973198249.db2.gz NAYAMBUCFNZXDR-UHFFFAOYSA-N -1 3 240.328 1.666 10 0 BDAEHM C[C@H]1COC[C@@H]1NCc1ccc(C(=O)[O-])o1 ZINC000699577050 976925714 /nfs/dbraw/zinc/92/57/14/976925714.db2.gz ZATLIYIABCXOOS-CBAPKCEASA-N -1 3 225.244 1.102 10 0 BDAEHM CC(C)(F)CCNCc1cc(C(=O)[O-])no1 ZINC000700617909 976962858 /nfs/dbraw/zinc/96/28/58/976962858.db2.gz AXGHVJOMTIVARL-UHFFFAOYSA-N -1 3 230.239 1.601 10 0 BDAEHM O=C([O-])c1sccc1CNC1CSC1 ZINC000701975032 977058616 /nfs/dbraw/zinc/05/86/16/977058616.db2.gz VTMLTTYFUCIIFQ-UHFFFAOYSA-N -1 3 229.326 1.651 10 0 BDAEHM O=C([O-])[C@@H](NCc1nccn1C1CC1)C1CC1 ZINC000711733145 977571706 /nfs/dbraw/zinc/57/17/06/977571706.db2.gz RBFHPUCGDWYGHQ-NSHDSACASA-N -1 3 235.287 1.171 10 0 BDAEHM CC[C@H](C[C@H](C)O)NCc1cc(C(=O)[O-])co1 ZINC000716855741 977861036 /nfs/dbraw/zinc/86/10/36/977861036.db2.gz KAJVTEVUELDROC-WCBMZHEXSA-N -1 3 241.287 1.617 10 0 BDAEHM CCN(CCC(=O)[O-])Cc1cc(C)nnc1C ZINC000720550173 978036302 /nfs/dbraw/zinc/03/63/02/978036302.db2.gz VHSZEUDRJUOSDD-UHFFFAOYSA-N -1 3 237.303 1.390 10 0 BDAEHM Cc1c[nH]nc1CN1C[C@@H](C)[C@H](CC(=O)[O-])C1 ZINC000722603425 978147439 /nfs/dbraw/zinc/14/74/39/978147439.db2.gz IKGRIWNPOPHGDY-NXEZZACHSA-N -1 3 237.303 1.261 10 0 BDAEHM CC[C@@H](CC(F)F)c1[n-]nnc1C(=O)OC ZINC000685953820 538898551 /nfs/dbraw/zinc/89/85/51/538898551.db2.gz NJQZGHOUPSODTI-YFKPBYRVSA-N -1 3 233.218 1.740 10 0 BDAEHM CC[C@@H](CC(F)F)c1nn[n-]c1C(=O)OC ZINC000685953820 538898552 /nfs/dbraw/zinc/89/85/52/538898552.db2.gz NJQZGHOUPSODTI-YFKPBYRVSA-N -1 3 233.218 1.740 10 0 BDAEHM CC[C@@H](CC(F)F)c1n[n-]nc1C(=O)OC ZINC000685953820 538898554 /nfs/dbraw/zinc/89/85/54/538898554.db2.gz NJQZGHOUPSODTI-YFKPBYRVSA-N -1 3 233.218 1.740 10 0 BDAEHM COC(=O)c1nn[n-]c1C(C)(C)C1CC1 ZINC000685954900 538899813 /nfs/dbraw/zinc/89/98/13/538899813.db2.gz WAGWQDFJPLIKIP-UHFFFAOYSA-N -1 3 209.249 1.279 10 0 BDAEHM COC(=O)c1[n-]nnc1C(C)(C)C1CC1 ZINC000685954900 538899814 /nfs/dbraw/zinc/89/98/14/538899814.db2.gz WAGWQDFJPLIKIP-UHFFFAOYSA-N -1 3 209.249 1.279 10 0 BDAEHM COC(=O)c1n[n-]nc1C(C)(C)C1CC1 ZINC000685954900 538899816 /nfs/dbraw/zinc/89/98/16/538899816.db2.gz WAGWQDFJPLIKIP-UHFFFAOYSA-N -1 3 209.249 1.279 10 0 BDAEHM CCCC[C@H](C)c1[n-]nnc1C(=O)OC ZINC000685953084 538897030 /nfs/dbraw/zinc/89/70/30/538897030.db2.gz FSYZQXVVNTVBIG-ZETCQYMHSA-N -1 3 211.265 1.885 10 0 BDAEHM CCCC[C@H](C)c1nn[n-]c1C(=O)OC ZINC000685953084 538897031 /nfs/dbraw/zinc/89/70/31/538897031.db2.gz FSYZQXVVNTVBIG-ZETCQYMHSA-N -1 3 211.265 1.885 10 0 BDAEHM CCCC[C@H](C)c1n[n-]nc1C(=O)OC ZINC000685953084 538897032 /nfs/dbraw/zinc/89/70/32/538897032.db2.gz FSYZQXVVNTVBIG-ZETCQYMHSA-N -1 3 211.265 1.885 10 0 BDAEHM CCOC(=O)c1nn[n-]c1[C@H]1CC[C@@H](C)C1 ZINC000685953304 538897505 /nfs/dbraw/zinc/89/75/05/538897505.db2.gz IWVLLDQPCLGUES-SFYZADRCSA-N -1 3 223.276 1.885 10 0 BDAEHM CCOC(=O)c1[n-]nnc1[C@H]1CC[C@@H](C)C1 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342874458 /nfs/dbraw/zinc/87/44/58/342874458.db2.gz VRLYRAWEQNNXQK-UHFFFAOYSA-N -1 3 228.342 1.770 10 0 BDAEHM Cc1ccc(C)c(C(=O)[C@@H](C)NCCC(=O)[O-])c1 ZINC000098128487 178467655 /nfs/dbraw/zinc/46/76/55/178467655.db2.gz CYIFONCOYVMGDO-LLVKDONJSA-N -1 3 249.310 1.939 10 0 BDAEHM CN1C[C@H](C(=O)[O-])C[C@H]1c1cccc(F)c1 ZINC000250570022 343123651 /nfs/dbraw/zinc/12/36/51/343123651.db2.gz DTIZMRBCMJQIKO-KOLCDFICSA-N -1 3 223.247 1.903 10 0 BDAEHM C[C@H]1C[C@@]2(NC(=O)[N-]C2=O)c2ccccc21 ZINC000165053026 343130064 /nfs/dbraw/zinc/13/00/64/343130064.db2.gz URKYRQJISVGFAU-JVXZTZIISA-N -1 3 216.240 1.229 10 0 BDAEHM Cc1cccc(C)c1[C@H]1NC(=O)[N-]C1=O ZINC000126499747 343170224 /nfs/dbraw/zinc/17/02/24/343170224.db2.gz LDMRHDGKZTYPHW-SECBINFHSA-N -1 3 204.229 1.184 10 0 BDAEHM CSc1c(C(=O)[O-])oc2nccnc21 ZINC000033966394 343263320 /nfs/dbraw/zinc/26/33/20/343263320.db2.gz KAJFHQBPHDWJQC-UHFFFAOYSA-N -1 3 210.214 1.643 10 0 BDAEHM CCSc1ccc2c(c1)[N-]C(=O)C2=O ZINC000036193358 343311754 /nfs/dbraw/zinc/31/17/54/343311754.db2.gz FGVIVDHQEMLTBB-UHFFFAOYSA-N -1 3 207.254 1.933 10 0 BDAEHM CCc1nc(N)[n-]c(=O)c1Cc1ccccc1 ZINC000039102890 343384444 /nfs/dbraw/zinc/38/44/44/343384444.db2.gz LOKRDZZVVDFPPF-UHFFFAOYSA-N -1 3 229.283 1.505 10 0 BDAEHM CCOc1ccc2ncc(C(=O)[O-])c(N)c2c1 ZINC000047913050 343567473 /nfs/dbraw/zinc/56/74/73/343567473.db2.gz PSQRDNKPZFJUCE-UHFFFAOYSA-N -1 3 232.239 1.914 10 0 BDAEHM Brc1ccsc1Cc1nnn[n-]1 ZINC000043676007 343698849 /nfs/dbraw/zinc/69/88/49/343698849.db2.gz XCMWMFLLYQZZDS-UHFFFAOYSA-N -1 3 245.105 1.615 10 0 BDAEHM Brc1ccsc1Cc1nn[n-]n1 ZINC000043676007 343698852 /nfs/dbraw/zinc/69/88/52/343698852.db2.gz XCMWMFLLYQZZDS-UHFFFAOYSA-N -1 3 245.105 1.615 10 0 BDAEHM N[C@H](CC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000013906317 343772698 /nfs/dbraw/zinc/77/26/98/343772698.db2.gz CKLOTMANRVIPIE-MRVPVSSYSA-N -1 3 227.647 1.325 10 0 BDAEHM CN1C[C@H](C(=O)[O-])C[C@@H]1c1ccncc1 ZINC000108351007 343786280 /nfs/dbraw/zinc/78/62/80/343786280.db2.gz 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O=C([O-])/C=C/CN(CCO)Cc1ccccc1 ZINC000051859967 386042431 /nfs/dbraw/zinc/04/24/31/386042431.db2.gz UHQKZSDVVVWJSL-QPJJXVBHSA-N -1 3 235.283 1.122 10 0 BDAEHM C[C@@H](Nc1nc2nncc-2c(O)[n-]1)[C@@H]1CCCO1 ZINC000274716971 386142463 /nfs/dbraw/zinc/14/24/63/386142463.db2.gz ZVNUEDALDJSFOD-SVRRBLITSA-N -1 3 249.274 1.038 10 0 BDAEHM CN1CC(CNc2ccc(C(=O)[O-])cc2)C1 ZINC000390801121 386417418 /nfs/dbraw/zinc/41/74/18/386417418.db2.gz ZBSKTORDNKPNHF-UHFFFAOYSA-N -1 3 220.272 1.358 10 0 BDAEHM O=Cc1cc(CO)c(OC(F)F)cc1[O-] ZINC000575661891 387103752 /nfs/dbraw/zinc/10/37/52/387103752.db2.gz TVQUVDRNIOQSKG-UHFFFAOYSA-N -1 3 218.155 1.298 10 0 BDAEHM O=c1ccn(CC2CSC2)c(=S)[n-]1 ZINC000575585338 387140736 /nfs/dbraw/zinc/14/07/36/387140736.db2.gz OWPZXIRPABIHGH-UHFFFAOYSA-N -1 3 214.315 1.681 10 0 BDAEHM COc1cc([O-])c(C=O)cc1OC(F)F ZINC000575663413 387288272 /nfs/dbraw/zinc/28/82/72/387288272.db2.gz YTDLLTRSJSYJTN-UHFFFAOYSA-N -1 3 218.155 1.815 10 0 BDAEHM COCCc1[nH][n-]c(=O)c1Br ZINC000575601282 387361080 /nfs/dbraw/zinc/36/10/80/387361080.db2.gz VQBFHMZDPRNXQT-UHFFFAOYSA-N -1 3 221.054 1.067 10 0 BDAEHM C[C@@H]1CC[C@H]1Cc1c([O-])[nH]c(=S)[nH]c1=O ZINC000575601279 387361362 /nfs/dbraw/zinc/36/13/62/387361362.db2.gz VGFAEZOVLYJQTK-RITPCOANSA-N -1 3 226.301 1.765 10 0 BDAEHM Cc1cc(N)cc([O-])c1I ZINC000575727426 387461493 /nfs/dbraw/zinc/46/14/93/387461493.db2.gz DWYJXOFFSZPPNK-UHFFFAOYSA-N -1 3 249.051 1.887 10 0 BDAEHM COC(=O)Cc1cc(Cl)c(N)cc1[O-] ZINC000575726389 387463805 /nfs/dbraw/zinc/46/38/05/387463805.db2.gz PCIFPARDTGNPDE-UHFFFAOYSA-N -1 3 215.636 1.343 10 0 BDAEHM [O-]c1csc(N2CC(C(F)F)C2)n1 ZINC000575552630 387653795 /nfs/dbraw/zinc/65/37/95/387653795.db2.gz GNEAJWZFOHOBRM-UHFFFAOYSA-N -1 3 206.217 1.550 10 0 BDAEHM O=C1[N-]c2ccc(Br)c(F)c2C1=O ZINC000575447867 387709856 /nfs/dbraw/zinc/70/98/56/387709856.db2.gz UTSBCJKGADWMSW-UHFFFAOYSA-N -1 3 244.019 1.723 10 0 BDAEHM COc1cc([O-])c(OC(F)F)cc1C#N ZINC000575639038 387833613 /nfs/dbraw/zinc/83/36/13/387833613.db2.gz CODFQLHIKYBLFJ-UHFFFAOYSA-N -1 3 215.155 1.874 10 0 BDAEHM Cc1cc(C(=O)N[C@H]2CCCC[C@H]2O)ccc1[O-] ZINC000227041357 387955242 /nfs/dbraw/zinc/95/52/42/387955242.db2.gz JBLVFAKXJUNIOB-WCQYABFASA-N -1 3 249.310 1.734 10 0 BDAEHM Cc1cc(C(=O)N[C@H]2CCO[C@@H]2C)ccc1[O-] ZINC000227043413 387955684 /nfs/dbraw/zinc/95/56/84/387955684.db2.gz RIJAZMAIDUZHOD-KOLCDFICSA-N -1 3 235.283 1.608 10 0 BDAEHM O=C(c1ccccc1[O-])N1C[C@@H]2CC[C@@H](O)[C@H]2C1 ZINC000252844051 388580323 /nfs/dbraw/zinc/58/03/23/388580323.db2.gz BQDRHAKHTSFJIX-XHVZSJERSA-N -1 3 247.294 1.235 10 0 BDAEHM O=C1[N-]c2cc(N3CCSCC3)ccc2C1=O ZINC000036193207 132340739 /nfs/dbraw/zinc/34/07/39/132340739.db2.gz JPCWTHYQGUMPRZ-UHFFFAOYSA-N -1 3 248.307 1.375 10 0 BDAEHM O=C([O-])C[C@H]1CCCCN1c1ccncc1 ZINC000038027318 132345817 /nfs/dbraw/zinc/34/58/17/132345817.db2.gz GSELDIATGSLFEN-LLVKDONJSA-N -1 3 220.272 1.915 10 0 BDAEHM Cc1ccc(C(=O)N[C@H]2C[C@H]2C)c([O-])c1 ZINC000052293454 397742381 /nfs/dbraw/zinc/74/23/81/397742381.db2.gz 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CCOC(=O)c1cnc2s[n-]c(C)c-2c1=O ZINC000039253160 170289808 /nfs/dbraw/zinc/28/98/08/170289808.db2.gz ZZUAMFGXDNXAPR-UHFFFAOYSA-N -1 3 238.268 1.470 10 0 BDAEHM CN(C)c1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000017061842 172576751 /nfs/dbraw/zinc/57/67/51/172576751.db2.gz BGWMJHCQQHZCIW-UHFFFAOYSA-N -1 3 215.256 1.503 10 0 BDAEHM CN1CCCN(C(=O)c2ccc([O-])cc2)CC1 ZINC000020247150 173014303 /nfs/dbraw/zinc/01/43/03/173014303.db2.gz VHZHJQJHHVPHRL-UHFFFAOYSA-N -1 3 234.299 1.170 10 0 BDAEHM CN1CCN([C@@H](CC(=O)[O-])c2ccccc2)CC1 ZINC000057537056 173091614 /nfs/dbraw/zinc/09/16/14/173091614.db2.gz LABOWCXRQZBOHG-ZDUSSCGKSA-N -1 3 248.326 1.450 10 0 BDAEHM CN1CC[C@H](Nc2ccc(C(=O)[O-])cc2)C1 ZINC000050913262 173154511 /nfs/dbraw/zinc/15/45/11/173154511.db2.gz GCAJMASGGYZFEZ-NSHDSACASA-N -1 3 220.272 1.501 10 0 BDAEHM COC(=O)[C@H]1CCc2ccc(C=O)c([O-])c2C1 ZINC000072191376 173820462 /nfs/dbraw/zinc/82/04/62/173820462.db2.gz YESLVTYKZWXVLV-VIFPVBQESA-N -1 3 234.251 1.483 10 0 BDAEHM COCCN(C)Cc1cccc(/C=C/C(=O)[O-])c1 ZINC000049625685 174280824 /nfs/dbraw/zinc/28/08/24/174280824.db2.gz MCWMHZYLQDGVFY-VOTSOKGWSA-N -1 3 249.310 1.863 10 0 BDAEHM COc1cc([C@H](N)C(=O)[O-])ccc1OC(C)C ZINC000004227575 175016997 /nfs/dbraw/zinc/01/69/97/175016997.db2.gz HKADQCSYCVKRLB-NSHDSACASA-N -1 3 239.271 1.567 10 0 BDAEHM COc1ccc(-c2nnn[n-]2)c(Cl)c1 ZINC000071518058 175042179 /nfs/dbraw/zinc/04/21/79/175042179.db2.gz DIRNHXWRCMZVKF-UHFFFAOYSA-N -1 3 210.624 1.529 10 0 BDAEHM COc1ccc(-c2nn[n-]n2)c(Cl)c1 ZINC000071518058 175042181 /nfs/dbraw/zinc/04/21/81/175042181.db2.gz DIRNHXWRCMZVKF-UHFFFAOYSA-N -1 3 210.624 1.529 10 0 BDAEHM COc1cccc(C(=O)Nc2cc(C)no2)c1[O-] ZINC000019837827 175246630 /nfs/dbraw/zinc/24/66/30/175246630.db2.gz QRZPHHOLVQVOFI-UHFFFAOYSA-N -1 3 248.238 1.950 10 0 BDAEHM C[C@H](O)Cc1cc2cc([O-])cc(O)c2c(=O)o1 ZINC000006487278 177002337 /nfs/dbraw/zinc/00/23/37/177002337.db2.gz XXDAFMSOQNYLBY-LURJTMIESA-N -1 3 236.223 1.128 10 0 in-vitro BDAEHM C[C@@H]1CN(CC(C)(C)C(=O)[O-])C[C@H](C)O1 ZINC000011798704 177245379 /nfs/dbraw/zinc/24/53/79/177245379.db2.gz KBKRCKGDEAKBAI-DTORHVGOSA-N -1 3 215.293 1.206 10 0 BDAEHM CC(=O)OCCc1ccc([O-])c(C=O)c1 ZINC000115837023 324185369 /nfs/dbraw/zinc/18/53/69/324185369.db2.gz UGXGVBSEIHOICJ-UHFFFAOYSA-N -1 3 208.213 1.310 10 0 BDAEHM COC[C@H](C)C(=O)Nc1cccc([O-])c1F ZINC000129341472 490075893 /nfs/dbraw/zinc/07/58/93/490075893.db2.gz AAHXDOOOGXPTPJ-ZETCQYMHSA-N -1 3 227.235 1.752 10 0 BDAEHM Cc1cc(=O)n2nc(N3CCCCCC3)[n-]c2n1 ZINC000229011447 525340043 /nfs/dbraw/zinc/34/00/43/525340043.db2.gz YZILDFSCFOLRCZ-UHFFFAOYSA-N -1 3 247.302 1.519 10 0 BDAEHM Cn1c([O-])cc(=O)n(-c2ccccc2)c1=S ZINC000015015261 536306864 /nfs/dbraw/zinc/30/68/64/536306864.db2.gz DOQYZCSKVBJYOA-UHFFFAOYSA-N -1 3 234.280 1.167 10 0 BDAEHM Cn1c(=O)cc([O-])n(-c2ccccc2)c1=S ZINC000015015261 536306867 /nfs/dbraw/zinc/30/68/67/536306867.db2.gz DOQYZCSKVBJYOA-UHFFFAOYSA-N -1 3 234.280 1.167 10 0 BDAEHM COc1ccc2c(c1)[nH]cc2[C@@H](N)C(=O)[O-] ZINC000075069908 537926490 /nfs/dbraw/zinc/92/64/90/537926490.db2.gz DSKMQUHWCAKWCG-SNVBAGLBSA-N -1 3 220.228 1.261 10 0 BDAEHM CO[C@@H](C)C(=O)C(C)=C([O-])C(F)(F)F ZINC000725257320 538063234 /nfs/dbraw/zinc/06/32/34/538063234.db2.gz OAMWXOMSYDVLOL-WHFBIAKZSA-N -1 3 212.167 1.358 10 0 BDAEHM CO[C@@H](C)C([O-])=C(C)C(=O)C(F)(F)F ZINC000725257320 538063241 /nfs/dbraw/zinc/06/32/41/538063241.db2.gz OAMWXOMSYDVLOL-WHFBIAKZSA-N -1 3 212.167 1.358 10 0 BDAEHM COC(=O)c1nn[n-]c1-c1ccc(C)s1 ZINC000260865216 566479636 /nfs/dbraw/zinc/47/96/36/566479636.db2.gz XRJUBHUZPBKYTJ-UHFFFAOYSA-N -1 3 223.257 1.628 10 0 BDAEHM COC(=O)c1[n-]nnc1-c1ccc(C)s1 ZINC000260865216 566479639 /nfs/dbraw/zinc/47/96/39/566479639.db2.gz XRJUBHUZPBKYTJ-UHFFFAOYSA-N -1 3 223.257 1.628 10 0 BDAEHM COC(=O)c1n[n-]nc1-c1ccc(C)s1 ZINC000260865216 566479646 /nfs/dbraw/zinc/47/96/46/566479646.db2.gz XRJUBHUZPBKYTJ-UHFFFAOYSA-N -1 3 223.257 1.628 10 0 BDAEHM CN[C@@H](C)c1ncc(Br)c(=O)[n-]1 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586433339 /nfs/dbraw/zinc/43/33/39/586433339.db2.gz AWJMJUOPSZJWHM-UHFFFAOYSA-N -1 3 211.265 1.006 10 0 BDAEHM Cc1ccc(F)cc1[C@@H]1CN(C)C[C@H]1C(=O)[O-] ZINC000757188845 586435114 /nfs/dbraw/zinc/43/51/14/586435114.db2.gz INICKPNOOOWQIJ-NWDGAFQWSA-N -1 3 237.274 1.864 10 0 BDAEHM CCn1cc([C@H]2C[C@H](C(=O)[O-])CCN2)cn1 ZINC000757239638 586444474 /nfs/dbraw/zinc/44/44/74/586444474.db2.gz VHCHMEGIMQFFSN-PSASIEDQSA-N -1 3 223.276 1.028 10 0 BDAEHM Cc1oc(C(=O)[O-])cc1CN[C@H]1CCO[C@H]1C ZINC000235345287 632674800 /nfs/dbraw/zinc/67/48/00/632674800.db2.gz ZDDBBOVPSYZOBU-WPRPVWTQSA-N -1 3 239.271 1.553 10 0 BDAEHM CCC[C@@H](N)C(=O)NC1(C(=O)[O-])CCCCC1 ZINC000040479582 641531114 /nfs/dbraw/zinc/53/11/14/641531114.db2.gz WFMWOWKAIMJKOD-SECBINFHSA-N -1 3 242.319 1.018 10 0 BDAEHM CC(C)(C)[C@@H](O)C[N-]C(=O)C(F)(F)C(F)F ZINC000324281673 641697376 /nfs/dbraw/zinc/69/73/76/641697376.db2.gz OXJRACAIAQAGHQ-YFKPBYRVSA-N -1 3 245.216 1.410 10 0 BDAEHM Cc1cccc([O-])c1C(=O)N[C@H]1CCC[C@H](O)C1 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