smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCc1cc([N-]S(=O)(=O)c2cc3ccccc3o2)n[nH]1 ZINC000159966052 432703021 /nfs/dbraw/zinc/70/30/21/432703021.db2.gz NCGHTHALBGBNIC-UHFFFAOYSA-N -1 1 319.386 3.299 20 70 DGIDMM Cc1ccc(-c2n[nH]c(NC(=O)CCO[C@@H](C)CC(C)C)n2)o1 ZINC000160365432 432717917 /nfs/dbraw/zinc/71/79/17/432717917.db2.gz ACIBGTODHWFWKS-LBPRGKRZSA-N -1 1 320.393 3.153 20 70 DGIDMM Cc1n[nH]c([N-]S(=O)(=O)c2ccc(CCC(C)C)cc2)c1C ZINC000160498530 432724419 /nfs/dbraw/zinc/72/44/19/432724419.db2.gz XNIVKPHSHOJIBP-UHFFFAOYSA-N -1 1 321.446 3.416 20 70 DGIDMM CC[C@@H](C)c1cc(C(=O)[N-]c2n[nH]c(-c3ccc(C)o3)n2)on1 ZINC000160229308 432712695 /nfs/dbraw/zinc/71/26/95/432712695.db2.gz NPEGJMXCJFUMBG-MRVPVSSYSA-N -1 1 315.333 3.127 20 70 DGIDMM Cc1ccc(-c2n[nH]c(NC(=O)c3coc4ccccc34)n2)o1 ZINC000160275999 432713398 /nfs/dbraw/zinc/71/33/98/432713398.db2.gz BDESDJUZKOKFAJ-UHFFFAOYSA-N -1 1 308.297 3.372 20 70 DGIDMM [O-]C(=NO[C@H]1CCCCO1)N=c1cc(-c2ccccc2)[nH]s1 ZINC000161256944 432770274 /nfs/dbraw/zinc/77/02/74/432770274.db2.gz GTBKZRADXWQYOJ-AWEZNQCLSA-N -1 1 319.386 3.390 20 70 DGIDMM O=C(N=c1cc(-c2ccccc2)[nH]s1)[N-]O[C@H]1CCCCO1 ZINC000161256944 432770277 /nfs/dbraw/zinc/77/02/77/432770277.db2.gz GTBKZRADXWQYOJ-AWEZNQCLSA-N -1 1 319.386 3.390 20 70 DGIDMM Cc1cc(Cl)ccc1C(=O)Nc1n[n-]c(C(F)(F)F)n1 ZINC000160806857 432741884 /nfs/dbraw/zinc/74/18/84/432741884.db2.gz OAJXAGUWACKFNO-UHFFFAOYSA-N -1 1 304.659 3.038 20 70 DGIDMM Cc1ccc(-c2n[nH]c(NC(=O)CCc3ccccc3F)n2)o1 ZINC000160379353 546060203 /nfs/dbraw/zinc/06/02/03/546060203.db2.gz LOUKXTOANQYZMA-UHFFFAOYSA-N -1 1 314.320 3.084 20 70 DGIDMM CCCCc1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)[nH]n1 ZINC000159941827 432700709 /nfs/dbraw/zinc/70/07/09/432700709.db2.gz REFKODNJPYOVSW-UHFFFAOYSA-N -1 1 313.810 3.207 20 70 DGIDMM O=C(c1cc(F)ccc1[O-])N1CCOC2(C1)CCCCCC2 ZINC000160479590 432723262 /nfs/dbraw/zinc/72/32/62/432723262.db2.gz LBNIYQIFKGNURJ-UHFFFAOYSA-N -1 1 307.365 3.097 20 70 DGIDMM CCO[C@@H]1C[C@@H](N(C)C(=O)c2ccc(Cl)cc2[O-])C12CCC2 ZINC000159478675 527799251 /nfs/dbraw/zinc/79/92/51/527799251.db2.gz AUCXEHZVZXXXHI-HUUCEWRRSA-N -1 1 323.820 3.465 20 70 DGIDMM Cc1ccc(-c2n[nH]c(NC(=O)c3cc(F)c(C)cc3F)n2)o1 ZINC000160330320 546060106 /nfs/dbraw/zinc/06/01/06/546060106.db2.gz JZLULXAYHURIBQ-UHFFFAOYSA-N -1 1 318.283 3.212 20 70 DGIDMM Cc1ccccc1S(=O)(=O)[N-]c1cccc(OCCF)c1 ZINC000161177106 432765562 /nfs/dbraw/zinc/76/55/62/432765562.db2.gz DOYOLFKKWFZJPM-UHFFFAOYSA-N -1 1 309.362 3.144 20 70 DGIDMM CC(C)N(CC(F)F)C(=O)c1ccc(Br)c([O-])c1 ZINC000159688341 292798118 /nfs/dbraw/zinc/79/81/18/292798118.db2.gz HXARJECYXXGWEH-UHFFFAOYSA-N -1 1 322.149 3.270 20 70 DGIDMM CCc1cc(=O)[nH]c(C[N@H+](C2CC2)[C@@H]2CCc3ccccc32)n1 ZINC000160980633 432753096 /nfs/dbraw/zinc/75/30/96/432753096.db2.gz BEOMFOFFPTYSHX-QGZVFWFLSA-N -1 1 309.413 3.397 20 70 DGIDMM COc1ccc([N-]S(=O)(=O)c2cccc(C(C)C)c2)c(C)n1 ZINC000160678620 432736001 /nfs/dbraw/zinc/73/60/01/432736001.db2.gz UBUBGFBHXPCQHP-UHFFFAOYSA-N -1 1 320.414 3.323 20 70 DGIDMM COc1ccc(C(=O)N(C)c2ccc(OC)c(Cl)c2)c([O-])c1 ZINC000160208300 533287433 /nfs/dbraw/zinc/28/74/33/533287433.db2.gz MEMUWUZQFNYYOD-UHFFFAOYSA-N -1 1 321.760 3.339 20 70 DGIDMM CCCCc1cc([N-]S(=O)(=O)c2ccc(F)c(C)c2)[nH]n1 ZINC000159934195 432701446 /nfs/dbraw/zinc/70/14/46/432701446.db2.gz JKOXNLMRRYLXFZ-UHFFFAOYSA-N -1 1 311.382 3.001 20 70 DGIDMM CC(C)c1noc([C@H](C)O[N-]C(=O)CCCc2ccccc2)n1 ZINC000160794355 432742975 /nfs/dbraw/zinc/74/29/75/432742975.db2.gz NSFPKKUIWVTRNF-ZDUSSCGKSA-N -1 1 317.389 3.325 20 70 DGIDMM COc1ccc(N(C)C(=O)c2ccc(O)cc2[O-])cc1Cl ZINC000160114004 533979367 /nfs/dbraw/zinc/97/93/67/533979367.db2.gz DOXQFTIUAXDJQJ-UHFFFAOYSA-N -1 1 307.733 3.036 20 70 DGIDMM O=C(NCc1csc(-c2ccco2)n1)c1cc(F)ccc1[O-] ZINC000160522248 534698002 /nfs/dbraw/zinc/69/80/02/534698002.db2.gz DLJMAVFBVOGERL-UHFFFAOYSA-N -1 1 318.329 3.178 20 70 DGIDMM O=C(N[C@@H]1CCOC2(CCCCC2)C1)c1cc(F)ccc1[O-] ZINC000160384521 197405014 /nfs/dbraw/zinc/40/50/14/197405014.db2.gz DBZXCIKJSDLFFT-CYBMUJFWSA-N -1 1 307.365 3.143 20 70 DGIDMM CNC(=O)c1cnc(/C=C/c2cc(Cl)c([O-])c(OC)c2)s1 ZINC000161259233 292832145 /nfs/dbraw/zinc/83/21/45/292832145.db2.gz KSYUXVVVYGHVQE-ONEGZZNKSA-N -1 1 324.789 3.041 20 70 DGIDMM O=C(N[C@@H]1CCOC2(CCCC2)C1)c1ccc(Cl)cc1[O-] ZINC000159698765 186136508 /nfs/dbraw/zinc/13/65/08/186136508.db2.gz CAVJOCWEGPOYGU-GFCCVEGCSA-N -1 1 309.793 3.267 20 70 DGIDMM C[C@@H](NC(=O)c1cc(Cl)ccc1[O-])c1nc2ccccc2[nH]1 ZINC000216814365 432651885 /nfs/dbraw/zinc/65/18/85/432651885.db2.gz KHFVLPTYUOJTEY-SECBINFHSA-N -1 1 315.760 3.413 20 70 DGIDMM O=C(c1ccc(Br)c([O-])c1)N(CC(F)F)C1CC1 ZINC000160012002 432704422 /nfs/dbraw/zinc/70/44/22/432704422.db2.gz UQGFYBPDXIUTAJ-UHFFFAOYSA-N -1 1 320.133 3.024 20 70 DGIDMM Cc1cccc(Cl)c1[N-]S(=O)(=O)c1cnn(C(C)C)c1 ZINC000161067151 432758337 /nfs/dbraw/zinc/75/83/37/432758337.db2.gz RWCBLHRWTMQTQB-UHFFFAOYSA-N -1 1 313.810 3.227 20 70 DGIDMM Cc1ccc(S(=O)(=O)[N-]c2cccc(OCCF)c2)cc1 ZINC000161202064 292830875 /nfs/dbraw/zinc/83/08/75/292830875.db2.gz MUDDPVKXSSAAOO-UHFFFAOYSA-N -1 1 309.362 3.144 20 70 DGIDMM Cc1ccc(S(=O)(=O)[N-]c2cccc(OCCF)c2)c(C)c1 ZINC000161183282 292830919 /nfs/dbraw/zinc/83/09/19/292830919.db2.gz QBRSMQNYXJYYMV-UHFFFAOYSA-N -1 1 323.389 3.453 20 70 DGIDMM CCCCc1cc([N-]S(=O)(=O)c2cccc(Cl)c2)[nH]n1 ZINC000159940470 197374755 /nfs/dbraw/zinc/37/47/55/197374755.db2.gz AYLXCXOQWQVRON-UHFFFAOYSA-N -1 1 313.810 3.207 20 70 DGIDMM Cc1cc(NC(=O)c2ccccc2[O-])n(-c2ccc(F)cc2)n1 ZINC000218441359 432657592 /nfs/dbraw/zinc/65/75/92/432657592.db2.gz CWGPUJDLEOXBEV-UHFFFAOYSA-N -1 1 311.316 3.278 20 70 DGIDMM CCCCc1cc([N-]S(=O)(=O)c2ccc(F)cc2C)[nH]n1 ZINC000159934651 432700927 /nfs/dbraw/zinc/70/09/27/432700927.db2.gz LDQRSYATHHIMSV-UHFFFAOYSA-N -1 1 311.382 3.001 20 70 DGIDMM COc1ccc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)c(C)n1 ZINC000160677368 292819668 /nfs/dbraw/zinc/81/96/68/292819668.db2.gz YCHYXFLTHKRUBV-UHFFFAOYSA-N -1 1 320.414 3.125 20 70 DGIDMM CC(C)(C)OC1CCN(C(=O)c2ccc(Cl)cc2[O-])CC1 ZINC000161001303 432754311 /nfs/dbraw/zinc/75/43/11/432754311.db2.gz FNPQKIYIEYCAGS-UHFFFAOYSA-N -1 1 311.809 3.465 20 70 DGIDMM [O-]C(=NO[C@@H]1CCCCO1)N=c1cc(-c2ccccc2)[nH]s1 ZINC000161256795 432769994 /nfs/dbraw/zinc/76/99/94/432769994.db2.gz GTBKZRADXWQYOJ-CQSZACIVSA-N -1 1 319.386 3.390 20 70 DGIDMM O=C(N=c1cc(-c2ccccc2)[nH]s1)[N-]O[C@@H]1CCCCO1 ZINC000161256795 432769996 /nfs/dbraw/zinc/76/99/96/432769996.db2.gz GTBKZRADXWQYOJ-CQSZACIVSA-N -1 1 319.386 3.390 20 70 DGIDMM CSc1ccc(S(=O)(=O)[N-]c2cc(C(C)C)n[nH]2)cc1 ZINC000160649489 432733337 /nfs/dbraw/zinc/73/33/37/432733337.db2.gz GEEQLIGHNDECOI-UHFFFAOYSA-N -1 1 311.432 3.056 20 70 DGIDMM CCO[C@@H]1C[C@H](N(C)C(=O)c2ccc(Cl)cc2[O-])C12CCC2 ZINC000159478420 527900198 /nfs/dbraw/zinc/90/01/98/527900198.db2.gz AUCXEHZVZXXXHI-LSDHHAIUSA-N -1 1 323.820 3.465 20 70 DGIDMM CCCCc1cc([N-]S(=O)(=O)c2cc(F)ccc2C)[nH]n1 ZINC000159972528 432703214 /nfs/dbraw/zinc/70/32/14/432703214.db2.gz DPMYKVYYWHWSSF-UHFFFAOYSA-N -1 1 311.382 3.001 20 70 DGIDMM O=C(N[C@@H]1CCOC2(CCCC2)C1)c1cc(Cl)ccc1[O-] ZINC000160047874 432705493 /nfs/dbraw/zinc/70/54/93/432705493.db2.gz TYICCZVWELQDOF-GFCCVEGCSA-N -1 1 309.793 3.267 20 70 DGIDMM Cc1ccc(S(=O)(=O)[N-]c2cccc(OCCF)c2)cc1C ZINC000161203113 432767264 /nfs/dbraw/zinc/76/72/64/432767264.db2.gz ASPOMIKQKWCDQZ-UHFFFAOYSA-N -1 1 323.389 3.453 20 70 DGIDMM O=C(c1ccc(Cl)cc1[O-])N1CC=C(C(F)(F)F)CC1 ZINC000160600480 432730858 /nfs/dbraw/zinc/73/08/58/432730858.db2.gz CYANHALQHYOWHK-UHFFFAOYSA-N -1 1 305.683 3.380 20 70 DGIDMM COc1ccccc1CCNC(=O)c1ccc(Cl)cc1[O-] ZINC000217483507 432657032 /nfs/dbraw/zinc/65/70/32/432657032.db2.gz CBTRAGARIIBIAP-UHFFFAOYSA-N -1 1 305.761 3.027 20 70 DGIDMM CCCCc1cc([N-]S(=O)(=O)c2ccc(C)c(F)c2)[nH]n1 ZINC000159970959 432703500 /nfs/dbraw/zinc/70/35/00/432703500.db2.gz RPBYPCSQIDCGPF-UHFFFAOYSA-N -1 1 311.382 3.001 20 70 DGIDMM CCCCS[C@@H](C)C(=O)Nc1nc(-c2ccc(C)o2)n[nH]1 ZINC000160267048 432714154 /nfs/dbraw/zinc/71/41/54/432714154.db2.gz MVFNYIUZHGCVCH-JTQLQIEISA-N -1 1 308.407 3.233 20 70 DGIDMM COc1ccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)c(C)n1 ZINC000160680747 432735054 /nfs/dbraw/zinc/73/50/54/432735054.db2.gz UJXNBTWMULKXKR-UHFFFAOYSA-N -1 1 320.414 3.323 20 70 DGIDMM CCCCc1cc([N-]S(=O)(=O)c2cccc(F)c2C)[nH]n1 ZINC000159953698 432703422 /nfs/dbraw/zinc/70/34/22/432703422.db2.gz SMNXBUHERSEDHP-UHFFFAOYSA-N -1 1 311.382 3.001 20 70 DGIDMM Cc1ccc(-c2n[nH]c(NC(=O)Cc3ccc(Cl)cc3)n2)o1 ZINC000160270702 432714481 /nfs/dbraw/zinc/71/44/81/432714481.db2.gz VTNGWNSHANVTKA-UHFFFAOYSA-N -1 1 316.748 3.208 20 70 DGIDMM CCCCc1cc([N-]S(=O)(=O)c2ccccc2Cl)n[nH]1 ZINC000159957455 432703517 /nfs/dbraw/zinc/70/35/17/432703517.db2.gz OOKAJQGZLYSKOZ-UHFFFAOYSA-N -1 1 313.810 3.207 20 70 DGIDMM CC[C@H](C)c1cc(C(=O)[N-]c2n[nH]c(-c3ccc(C)o3)n2)on1 ZINC000160229430 432712289 /nfs/dbraw/zinc/71/22/89/432712289.db2.gz NPEGJMXCJFUMBG-QMMMGPOBSA-N -1 1 315.333 3.127 20 70 DGIDMM O=C(N[C@H]1CCOC2(CCCC2)C1)c1cc(Cl)ccc1[O-] ZINC000160047990 197381926 /nfs/dbraw/zinc/38/19/26/197381926.db2.gz TYICCZVWELQDOF-LBPRGKRZSA-N -1 1 309.793 3.267 20 70 DGIDMM Cc1cc(S(=O)(=O)[N-]c2cc(C(C)C)n[nH]2)cc(C)c1F ZINC000160653001 432734403 /nfs/dbraw/zinc/73/44/03/432734403.db2.gz IFUAQNXTSQQTNT-UHFFFAOYSA-N -1 1 311.382 3.090 20 70 DGIDMM O=C(c1cc(Cl)ccc1[O-])N1CC=C(C(F)(F)F)CC1 ZINC000160599102 432730029 /nfs/dbraw/zinc/73/00/29/432730029.db2.gz VZGNXLDFPSANGX-UHFFFAOYSA-N -1 1 305.683 3.380 20 70 DGIDMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(OCCF)c2)c1 ZINC000161179170 292830460 /nfs/dbraw/zinc/83/04/60/292830460.db2.gz WGVJXQXVHGWVEB-UHFFFAOYSA-N -1 1 323.389 3.453 20 70 DGIDMM Cc1ccc(Br)c(C(=O)Nc2ccncc2[O-])c1 ZINC000159734081 432693652 /nfs/dbraw/zinc/69/36/52/432693652.db2.gz VNMXRVDFANWYAF-UHFFFAOYSA-N -1 1 307.147 3.110 20 70 DGIDMM CCCCc1cc([N-]S(=O)(=O)c2ccc(Cl)s2)[nH]n1 ZINC000159961755 432703290 /nfs/dbraw/zinc/70/32/90/432703290.db2.gz XSLJGBUVBJHRPN-UHFFFAOYSA-N -1 1 319.839 3.268 20 70 DGIDMM CC(C)c1cc([N-]S(=O)(=O)c2cc3ccccc3o2)n[nH]1 ZINC000160639428 432731869 /nfs/dbraw/zinc/73/18/69/432731869.db2.gz RCEQYFRYBUGVBG-UHFFFAOYSA-N -1 1 305.359 3.080 20 70 DGIDMM CCCCS[C@H](C)C(=O)Nc1nc(-c2ccc(C)o2)n[nH]1 ZINC000160267188 432713576 /nfs/dbraw/zinc/71/35/76/432713576.db2.gz MVFNYIUZHGCVCH-SNVBAGLBSA-N -1 1 308.407 3.233 20 70 DGIDMM CCO[C@H]1C[C@@H](N(C)C(=O)c2ccc(Cl)cc2[O-])C12CCC2 ZINC000159478807 528070768 /nfs/dbraw/zinc/07/07/68/528070768.db2.gz AUCXEHZVZXXXHI-CABCVRRESA-N -1 1 323.820 3.465 20 70 DGIDMM C[C@H](NC(=O)c1cc(Cl)ccc1[O-])c1nc2ccccc2[nH]1 ZINC000216814410 432653439 /nfs/dbraw/zinc/65/34/39/432653439.db2.gz KHFVLPTYUOJTEY-VIFPVBQESA-N -1 1 315.760 3.413 20 70 DGIDMM CCc1ccc(S(=O)(=O)[N-]c2cccc(OCCF)c2)cc1 ZINC000161209440 292831573 /nfs/dbraw/zinc/83/15/73/292831573.db2.gz DECMQYBNDYZBKT-UHFFFAOYSA-N -1 1 323.389 3.398 20 70 DGIDMM O=S(=O)(CCc1ccccc1)[N-]c1ccc(Cl)cc1O ZINC000160402827 527178310 /nfs/dbraw/zinc/17/83/10/527178310.db2.gz SAGPOQWIKLVJBB-UHFFFAOYSA-N -1 1 311.790 3.030 20 70 DGIDMM CC(C)(C)OC1CCN(C(=O)c2cc(Cl)ccc2[O-])CC1 ZINC000160957791 432750883 /nfs/dbraw/zinc/75/08/83/432750883.db2.gz HJFMCQNPBMRCEZ-UHFFFAOYSA-N -1 1 311.809 3.465 20 70 DGIDMM O=C(N[C@H]1CCOC2(CCCC2)C1)c1ccc(Cl)cc1[O-] ZINC000159698908 186136068 /nfs/dbraw/zinc/13/60/68/186136068.db2.gz CAVJOCWEGPOYGU-LBPRGKRZSA-N -1 1 309.793 3.267 20 70 DGIDMM O=C(N[C@H]1CCOC2(CCCCC2)C1)c1cc(F)ccc1[O-] ZINC000160384649 432718234 /nfs/dbraw/zinc/71/82/34/432718234.db2.gz DBZXCIKJSDLFFT-ZDUSSCGKSA-N -1 1 307.365 3.143 20 70 DGIDMM O=S(=O)(Cc1ccccc1)[N-]c1nccc2sccc21 ZINC000160911253 432749885 /nfs/dbraw/zinc/74/98/85/432749885.db2.gz JRQYBZBTFCRALT-UHFFFAOYSA-N -1 1 304.396 3.238 20 70 DGIDMM CC(C)c1noc([C@@H](C)O[N-]C(=O)CCCc2ccccc2)n1 ZINC000160794242 432742166 /nfs/dbraw/zinc/74/21/66/432742166.db2.gz NSFPKKUIWVTRNF-CYBMUJFWSA-N -1 1 317.389 3.325 20 70 DGIDMM CC(C)(C)c1nsc([N-]c2cnn(CC(F)(F)F)c2)n1 ZINC000159546874 432686823 /nfs/dbraw/zinc/68/68/23/432686823.db2.gz DDQAPAUWQBUSNF-UHFFFAOYSA-N -1 1 305.329 3.338 20 70 DGIDMM CCO[C@H]1C[C@H](N(C)C(=O)c2ccc(Cl)cc2[O-])C12CCC2 ZINC000159478541 528129837 /nfs/dbraw/zinc/12/98/37/528129837.db2.gz AUCXEHZVZXXXHI-GJZGRUSLSA-N -1 1 323.820 3.465 20 70 DGIDMM CCc1cccc(S(=O)(=O)[N-]c2cccc(OCCF)c2)c1 ZINC000161206699 292830851 /nfs/dbraw/zinc/83/08/51/292830851.db2.gz HNXNYMGIYXJOBR-UHFFFAOYSA-N -1 1 323.389 3.398 20 70 DGIDMM CCc1cc(=O)[nH]c(C[N@H+](C2CC2)[C@H]2CCc3ccccc32)n1 ZINC000160980740 432752472 /nfs/dbraw/zinc/75/24/72/432752472.db2.gz BEOMFOFFPTYSHX-KRWDZBQOSA-N -1 1 309.413 3.397 20 70 DGIDMM CC1=C(C(=O)[N-]OCc2ccc(C(F)(F)F)cc2)CCCO1 ZINC000161038286 432756566 /nfs/dbraw/zinc/75/65/66/432756566.db2.gz MIZVTRPWSOOKDC-UHFFFAOYSA-N -1 1 315.291 3.338 20 70 DGIDMM