smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cccc(CN2CC[C@H](C(F)F)C2)c1Cl ZINC000706317651 977312382 /nfs/dbraw/zinc/31/23/82/977312382.db2.gz GJVXSKYBXPSNJK-VIFPVBQESA-N -1 1 289.709 3.125 10 0 CGAEMM O=C1C=C([O-])CC(c2ccccc2)(c2ccccc2)O1 ZINC000166352011 346186164 /nfs/dbraw/zinc/18/61/64/346186164.db2.gz KDDFNTSGICCJKF-UHFFFAOYSA-N -1 1 266.296 3.319 10 0 CGAEMM O=C(NCc1ccccc1)Nc1ccc(Cl)c([O-])c1 ZINC000232304944 346325346 /nfs/dbraw/zinc/32/53/46/346325346.db2.gz AAIZMUUASBCMMI-UHFFFAOYSA-N -1 1 276.723 3.367 10 0 CGAEMM CSCCc1c(C)ccc(-c2c[nH][n-]c(=O)c2=O)c1C ZINC000584630496 346698635 /nfs/dbraw/zinc/69/86/35/346698635.db2.gz JDIFGBGNZVAKRT-UHFFFAOYSA-N -1 1 290.388 3.077 10 0 CGAEMM Cc1ccc2c(c1)[nH]c(C(=O)[O-])c2CNCc1ccco1 ZINC000006894424 368570545 /nfs/dbraw/zinc/57/05/45/368570545.db2.gz QFYKBWLOWDQDEZ-UHFFFAOYSA-N -1 1 284.315 3.057 10 0 CGAEMM CC[C@@H](C)Sc1nc(Cc2ccccc2)cc(=O)[n-]1 ZINC000013556550 368657611 /nfs/dbraw/zinc/65/76/11/368657611.db2.gz DSZOLDGBBSSPTE-LLVKDONJSA-N -1 1 274.389 3.251 10 0 in-vivo CGAEMM Cc1[nH]c2c(Cl)cc(Cl)cc2c(=O)c1C(=O)[O-] ZINC000098181359 370269468 /nfs/dbraw/zinc/26/94/68/370269468.db2.gz AJYJNSSBNLGQFJ-UHFFFAOYSA-N -1 1 272.087 3.254 10 0 CGAEMM Cc1[n-]c2c(Cl)cc(Cl)cc2c(=O)c1C(=O)O ZINC000098181359 370269473 /nfs/dbraw/zinc/26/94/73/370269473.db2.gz AJYJNSSBNLGQFJ-UHFFFAOYSA-N -1 1 272.087 3.254 10 0 CGAEMM CCc1cc(Br)c([O-])cc1Br ZINC000575695535 377969306 /nfs/dbraw/zinc/96/93/06/377969306.db2.gz RSROKZDEJVYFHT-UHFFFAOYSA-N -1 1 279.959 3.480 10 0 CGAEMM CCc1c(C)nc(SCc2ccc(C)cc2)[n-]c1=O ZINC000005939766 170159138 /nfs/dbraw/zinc/15/91/38/170159138.db2.gz YCFFEYPTLHTYLG-UHFFFAOYSA-N -1 1 274.389 3.241 10 0 CGAEMM Cc1ccc([N-]S(=O)(=O)c2cccc(N)c2)cc1Cl ZINC000019267037 170765339 /nfs/dbraw/zinc/76/53/39/170765339.db2.gz QTEULWMWCQLEIS-UHFFFAOYSA-N -1 1 296.779 3.031 10 0 CGAEMM O=C([O-])c1c[nH]c2c(Oc3ccccc3)cccc2c1=O ZINC000035731154 172381763 /nfs/dbraw/zinc/38/17/63/172381763.db2.gz CTKDMHSPIOCKTP-UHFFFAOYSA-N -1 1 281.267 3.019 10 0 CGAEMM O=C(O)c1c[n-]c2c(Oc3ccccc3)cccc2c1=O ZINC000035731154 172381764 /nfs/dbraw/zinc/38/17/64/172381764.db2.gz CTKDMHSPIOCKTP-UHFFFAOYSA-N -1 1 281.267 3.019 10 0 CGAEMM CCOc1ccc([C@H](C)NCc2ccc(C(=O)[O-])o2)cc1 ZINC000071381270 625084629 /nfs/dbraw/zinc/08/46/29/625084629.db2.gz LDYLBBPTIKMFJE-NSHDSACASA-N -1 1 289.331 3.227 10 0 CGAEMM C[C@@H]1CCN(Cc2cccc(F)c2Cl)C[C@@H]1C(=O)[O-] ZINC000710482659 969046491 /nfs/dbraw/zinc/04/64/91/969046491.db2.gz BAEXLRMHWKACKT-KOLCDFICSA-N -1 1 285.746 3.022 10 0 CGAEMM C[C@@H]1[C@@H](C(=O)[O-])CCN1Cc1ccsc1C(F)(F)F ZINC000704326325 977229732 /nfs/dbraw/zinc/22/97/32/977229732.db2.gz JRFZTTDFDOZDPQ-APPZFPTMSA-N -1 1 293.310 3.062 10 0 CGAEMM O=C([O-])c1ccc2c(c1)C(=O)N([C@@H](Cc1c[nH]nn1)Cc1cccc3ccccc31)C2=O ZINC000000000207 1024376033 /nfs/dbraw/zinc/37/60/33/1024376033.db2.gz 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/nfs/dbraw/zinc/97/34/36/377973436.db2.gz TVYRKXLIHWOGLF-UHFFFAOYSA-N -1 1 282.645 3.170 10 0 CGAEMM O=c1[n-]c(C(F)(F)F)nc2c(Cl)nc(Cl)cc12 ZINC000575602040 393202079 /nfs/dbraw/zinc/20/20/79/393202079.db2.gz UNOMHDVNWONDMG-UHFFFAOYSA-N -1 1 284.024 3.056 10 0 CGAEMM CCc1n[n-]c(=S)n1C12CC3CC(CC(C3)C1)C2 ZINC000020588680 171259838 /nfs/dbraw/zinc/25/98/38/171259838.db2.gz TYDGOSHNRQYIFT-UHFFFAOYSA-N -1 1 263.410 3.428 10 0 CGAEMM Fc1ccc(CCn2c(=S)[n-]nc2C2CC2)cc1 ZINC000020589530 171260502 /nfs/dbraw/zinc/26/05/02/171260502.db2.gz CAOPHWYDJBTKKK-UHFFFAOYSA-N -1 1 263.341 3.200 10 0 CGAEMM COc1ccc(C(=O)Nc2cc(Cl)ccc2F)c([O-])c1 ZINC000035185108 172038622 /nfs/dbraw/zinc/03/86/22/172038622.db2.gz YJHQVCGPSTZYMP-UHFFFAOYSA-N -1 1 295.697 3.446 10 0 CGAEMM Cc1cc(-c2n[n-]c(=S)n2CC(C)C)c(C)o1 ZINC000077072358 177188405 /nfs/dbraw/zinc/18/84/05/177188405.db2.gz GMXUSYLQWVUYSW-UHFFFAOYSA-N -1 1 251.355 3.474 10 0 CGAEMM O=C([O-])c1sc2ccccc2c1CN1CC[C@H](F)C1 ZINC000689817092 976264076 /nfs/dbraw/zinc/26/40/76/976264076.db2.gz NBZXVHFINIFNMM-VIFPVBQESA-N -1 1 279.336 3.143 10 0 CGAEMM Cc1oc(C(=O)[O-])cc1C[N@H+]1CCc2ccsc2[C@H]1C ZINC000712341501 977579966 /nfs/dbraw/zinc/57/99/66/977579966.db2.gz RCDGBHWEIKZWDB-SECBINFHSA-N -1 1 291.372 3.467 10 0 CGAEMM Cc1oc(C(=O)[O-])cc1CN1CCc2ccsc2[C@H]1C ZINC000712341501 977579971 /nfs/dbraw/zinc/57/99/71/977579971.db2.gz RCDGBHWEIKZWDB-SECBINFHSA-N -1 1 291.372 3.467 10 0 CGAEMM O=C([O-])[C@@H](c1cc(Cl)ccc1F)N1CCCCC1 ZINC000082577065 178117329 /nfs/dbraw/zinc/11/73/29/178117329.db2.gz MUOBHDFKYIUOBM-GFCCVEGCSA-N -1 1 271.719 3.091 10 0 CGAEMM CC(=O)c1cc([O-])c(Br)cc1OC(F)(F)F ZINC000575689998 377965899 /nfs/dbraw/zinc/96/58/99/377965899.db2.gz QVFIWQWRJOHQPO-UHFFFAOYSA-N -1 1 299.042 3.256 10 0 CGAEMM CCOC(=O)Cc1cc(C(F)(F)F)cc([O-])c1Cl ZINC000575700445 377973478 /nfs/dbraw/zinc/97/34/78/377973478.db2.gz KYMQKENYTVENRX-UHFFFAOYSA-N -1 1 282.645 3.170 10 0 CGAEMM [O-]c1ccc(-c2nc([C@H]3CCC(F)(F)C3)no2)c(F)c1 ZINC000281523799 195273874 /nfs/dbraw/zinc/27/38/74/195273874.db2.gz VSKBNNRLEJKXBL-ZETCQYMHSA-N -1 1 284.237 3.484 10 0 CGAEMM CC(C)[C@@H](C)NC(=O)c1ccc2ccccc2c1[O-] ZINC000020311781 171144440 /nfs/dbraw/zinc/14/44/40/171144440.db2.gz JNSBAHXLSZWAMW-LLVKDONJSA-N -1 1 257.333 3.320 10 0 CGAEMM CC(C)c1n[n-]c(=S)n1Cc1ccccc1F ZINC000020590137 171260816 /nfs/dbraw/zinc/26/08/16/171260816.db2.gz RRXBGOKHYJASTE-UHFFFAOYSA-N -1 1 251.330 3.251 10 0 CGAEMM CC(C)[C@@H](C)NC(=O)c1cc2ccccc2cc1[O-] ZINC000035152174 172015003 /nfs/dbraw/zinc/01/50/03/172015003.db2.gz OTYPBSHOHZFVAO-LLVKDONJSA-N -1 1 257.333 3.320 10 0 CGAEMM CC(C)n1c(=S)[n-]nc1N1C[C@H](C)C[C@H](C)C1 ZINC000035222143 172065183 /nfs/dbraw/zinc/06/51/83/172065183.db2.gz ZXPUTLKWKAMRMB-AOOOYVTPSA-N -1 1 254.403 3.004 10 0 CGAEMM O=C([O-])C1(Cc2nc3ccc(Cl)cc3[nH]2)CCCC1 ZINC000035412379 172184294 /nfs/dbraw/zinc/18/42/94/172184294.db2.gz KWDJPBCQVXDIJJ-UHFFFAOYSA-N -1 1 278.739 3.404 10 0 CGAEMM Cc1ccc2nc(Sc3ccc(C(=O)[O-])o3)[nH]c2c1 ZINC000061439725 526255869 /nfs/dbraw/zinc/25/58/69/526255869.db2.gz BJVRSKBYFOHZJT-UHFFFAOYSA-N -1 1 274.301 3.314 10 0 CGAEMM O=C(Nc1ccc(Cl)nc1Cl)c1ccccc1[O-] ZINC000143868809 346116185 /nfs/dbraw/zinc/11/61/85/346116185.db2.gz RPEYVYRVKJGEBE-UHFFFAOYSA-N -1 1 283.114 3.346 10 0 CGAEMM Cc1ccc2nc(COc3ccccc3C(=O)[O-])[nH]c2c1 ZINC000098178294 370267702 /nfs/dbraw/zinc/26/77/02/370267702.db2.gz JCQUODPMSJBOPU-UHFFFAOYSA-N -1 1 282.299 3.149 10 0 CGAEMM CCOc1ccc(Br)c(Br)c1[O-] ZINC000575694035 377967898 /nfs/dbraw/zinc/96/78/98/377967898.db2.gz HPXXVVGVHOPSOH-UHFFFAOYSA-N -1 1 295.958 3.316 10 0 CGAEMM CC(C)(C)OC(=O)Nc1snc(C(F)F)c1C(=O)[O-] ZINC000675076565 543313627 /nfs/dbraw/zinc/31/36/27/543313627.db2.gz OZBPVNYKNRWGFY-UHFFFAOYSA-N -1 1 294.279 3.126 10 0 CGAEMM CC(C)(C)OC(=O)N=c1s[nH]c(C(F)F)c1C(=O)[O-] ZINC000675076565 543313629 /nfs/dbraw/zinc/31/36/29/543313629.db2.gz OZBPVNYKNRWGFY-UHFFFAOYSA-N -1 1 294.279 3.126 10 0 CGAEMM Cc1nc(SCc2cccc(Cl)c2)[n-]c(=O)c1C ZINC000005155309 170071503 /nfs/dbraw/zinc/07/15/03/170071503.db2.gz JUUBFPQFDZYRQD-UHFFFAOYSA-N -1 1 280.780 3.332 10 0 CGAEMM [O-]c1c(-c2nc([C@H]3CCCO3)no2)ccc2ccccc21 ZINC000087803797 526321709 /nfs/dbraw/zinc/32/17/09/526321709.db2.gz UAQRXPYSSUVWHT-CYBMUJFWSA-N -1 1 282.299 3.447 10 0 CGAEMM [O-]c1c(-c2nc([C@@H]3CCCO3)no2)ccc2ccccc21 ZINC000087803796 526322139 /nfs/dbraw/zinc/32/21/39/526322139.db2.gz UAQRXPYSSUVWHT-ZDUSSCGKSA-N -1 1 282.299 3.447 10 0 CGAEMM C[C@H](NC(=O)CCCC1CCCCC1)c1cc(=O)[nH][n-]1 ZINC000898868015 620606599 /nfs/dbraw/zinc/60/65/99/620606599.db2.gz RSTNTFREFWHGCY-NSHDSACASA-N -1 1 279.384 3.043 10 0 CGAEMM COc1ccc2nc(S[C@@H](CC(C)C)C(=O)[O-])[nH]c2c1 ZINC000695136025 976783655 /nfs/dbraw/zinc/78/36/55/976783655.db2.gz ZXVRYRWTRWTMLF-LBPRGKRZSA-N -1 1 294.376 3.163 10 0 CGAEMM CCc1ccc2[n-]cc(C(=O)c3ccccc3)c(=O)c2c1 ZINC000085346366 179029191 /nfs/dbraw/zinc/02/91/91/179029191.db2.gz WJWAFXKUBMVJSL-UHFFFAOYSA-N -1 1 277.323 3.322 10 0 CGAEMM [O-]c1cc(Cl)c(I)c(Cl)c1 ZINC000306569229 346455416 /nfs/dbraw/zinc/45/54/16/346455416.db2.gz WAQBEROQLNMTNM-UHFFFAOYSA-N -1 1 288.899 3.304 10 0 CGAEMM CC(C)n1c(=S)[n-]nc1[C@H](C)NC(=O)c1ccccc1 ZINC000057291879 369533687 /nfs/dbraw/zinc/53/36/87/369533687.db2.gz CTUXOROCDGCNJU-JTQLQIEISA-N -1 1 290.392 3.013 10 0 CGAEMM CC(C)c1ccc([C@@H](C)NC(=O)c2cncc([O-])c2)cc1 ZINC000111776098 370406775 /nfs/dbraw/zinc/40/67/75/370406775.db2.gz CILRTAVAFKLJOP-GFCCVEGCSA-N -1 1 284.359 3.402 10 0 CGAEMM O=Cc1cc(OC(F)(F)F)cc(C(F)F)c1[O-] ZINC000575670337 377947511 /nfs/dbraw/zinc/94/75/11/377947511.db2.gz ZZNUACVWLHJAQD-UHFFFAOYSA-N -1 1 256.126 3.041 10 0 CGAEMM COc1cc(C(F)F)cc([O-])c1Br ZINC000575683909 377958165 /nfs/dbraw/zinc/95/81/65/377958165.db2.gz BUTWMMBCLIBCIG-UHFFFAOYSA-N -1 1 253.042 3.101 10 0 CGAEMM CCOC(=O)Cc1cc([O-])c(C(F)(F)F)cc1Cl ZINC000575700348 377973376 /nfs/dbraw/zinc/97/33/76/377973376.db2.gz IFTRWLLQSGMYIZ-UHFFFAOYSA-N -1 1 282.645 3.170 10 0 CGAEMM O=C(c1cc(Cl)ccc1[O-])N1C[C@H]2CCCCC[C@H]21 ZINC000378078744 379773088 /nfs/dbraw/zinc/77/30/88/379773088.db2.gz PDPACBABFZVSAI-ZWNOBZJWSA-N -1 1 279.767 3.450 10 0 CGAEMM CC1(C)C[C@H](c2noc(-c3ccc([O-])cc3F)n2)CCO1 ZINC000351196000 542543833 /nfs/dbraw/zinc/54/38/33/542543833.db2.gz UJDGQHMMFDBPMK-SECBINFHSA-N -1 1 292.310 3.254 10 0 CGAEMM Cc1[n-]n(C)c(=O)c1-c1cccc(Br)c1C ZINC000675054831 543311542 /nfs/dbraw/zinc/31/15/42/543311542.db2.gz UUBDMKKBHIRRIE-UHFFFAOYSA-N -1 1 281.153 3.172 10 0 CGAEMM Cc1[n-]n(C)c(=O)c1-c1cccc(C)c1Br ZINC000675053449 543311546 /nfs/dbraw/zinc/31/15/46/543311546.db2.gz HKUQUHGKUZQVPT-UHFFFAOYSA-N -1 1 281.153 3.172 10 0 CGAEMM CC(C)c1n[n-]c(=S)n1CCc1ccccc1F ZINC000020589748 171260855 /nfs/dbraw/zinc/26/08/55/171260855.db2.gz MORHZAQBLOHAJC-UHFFFAOYSA-N -1 1 265.357 3.446 10 0 CGAEMM C[C@H](NC(=O)c1ccc(Cl)cc1[O-])c1ccco1 ZINC000035134906 172001445 /nfs/dbraw/zinc/00/14/45/172001445.db2.gz QONAUXYSASXSLI-QMMMGPOBSA-N -1 1 265.696 3.130 10 0 CGAEMM CCC(C)(C)c1nc2cc(C(C)(C)C)cc([O-])n2n1 ZINC000725243189 544111887 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