smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=C[C@@H](c2ccc(Cl)cc2)N2N=C(NC(=O)C=Cc3ccccc3)NC2=N1 ZINC000004548662 204052446 /nfs/dbraw/zinc/05/24/46/204052446.db2.gz LJUXYCVYMFAEJM-NUCSPZLJSA-N 0 2 391.862 4.501 50 30 GJEALN C=CC/N=C1/SC(CC(=O)Nc2ccccc2)C(=O)N1C1CCCCCCC1 ZINC000101193967 518684735 /nfs/dbraw/zinc/68/47/35/518684735.db2.gz AGYQMWONSBMISV-CWJYSFMFSA-N 0 2 399.560 4.614 50 30 GJEALN C=CC/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1C1CCCCCCC1 ZINC000101193967 518684743 /nfs/dbraw/zinc/68/47/43/518684743.db2.gz AGYQMWONSBMISV-CWJYSFMFSA-N 0 2 399.560 4.614 50 30 GJEALN CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3ccccc3)S2)CC(C)(C)C1 ZINC000005102167 570541467 /nfs/dbraw/zinc/54/14/67/570541467.db2.gz GWPPJMWKLYZPKC-LGVXEURYSA-N 0 2 384.505 4.565 50 30 GJEALN CC1=CC(=NN=C2NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)CC(C)(C)C1 ZINC000005102167 570541472 /nfs/dbraw/zinc/54/14/72/570541472.db2.gz GWPPJMWKLYZPKC-LGVXEURYSA-N 0 2 384.505 4.565 50 30 GJEALN CCc1ccc(-n2c(O)c(C=Nc3ccc(Cl)cc3)c(=O)[nH]c2=S)cc1 ZINC000101586189 570826961 /nfs/dbraw/zinc/82/69/61/570826961.db2.gz RXPBSBVDLWFEOH-SRZZPIQSSA-N 0 2 385.876 4.567 50 30 GJEALN Cn1cc([C@H](C(=C(O)c2ccccc2)[N+](=O)[O-])c2ccccc2)c2ccccc21 ZINC000004811528 570998555 /nfs/dbraw/zinc/99/85/55/570998555.db2.gz JORDTLDEPAVWPU-DHIUTWEWSA-N 0 2 384.435 4.838 50 30 GJEALN CC1=NN(c2ccc(Cl)cc2)C(=O)C1C=Nc1sc2c(c1C#N)CCCC2 ZINC000100535646 211388608 /nfs/dbraw/zinc/38/86/08/211388608.db2.gz UPMJTCVROVHQNY-BOPFTXTBSA-N 0 2 396.903 4.870 50 30 GJEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1 ZINC000102882357 526956728 /nfs/dbraw/zinc/95/67/28/526956728.db2.gz CBOKZQFFLNPCNE-QMIZFSBKSA-N 0 2 381.431 4.869 50 30 GJEALN O=C1c2sc(-c3ccccc3)nc2CC/C1=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000097284861 527138189 /nfs/dbraw/zinc/13/81/89/527138189.db2.gz WNVQPBBNLLBMFZ-UVTDQMKNSA-N 0 2 378.409 4.636 50 30 GJEALN N#CC(C(=O)c1cc(-c2ccc(Cl)cc2)[nH]n1)c1nc2ccccc2s1 ZINC000040150569 570558609 /nfs/dbraw/zinc/55/86/09/570558609.db2.gz MQFGOGJSEXQBNA-CYBMUJFWSA-N 0 2 378.844 4.830 50 30 GJEALN N#C[C@H](C(=O)c1cc(-c2ccc(Cl)cc2)[nH]n1)c1nc2ccccc2s1 ZINC000040150569 570558611 /nfs/dbraw/zinc/55/86/11/570558611.db2.gz MQFGOGJSEXQBNA-CYBMUJFWSA-N 0 2 378.844 4.830 50 30 GJEALN Cc1ccc(/N=C2\SC(CC(=O)Nc3cccc(C)c3C)C(=O)N2C)cc1C ZINC000012462902 570671068 /nfs/dbraw/zinc/67/10/68/570671068.db2.gz KBNDIVVONRRSJB-VLZBMTSBSA-N 0 2 395.528 4.510 50 30 GJEALN CCCC/N=C1/SC(CC(=O)Nc2ccc(Cl)cc2)C(=O)N1CCCC ZINC000100918875 570781050 /nfs/dbraw/zinc/78/10/50/570781050.db2.gz JQYGCAWMPJWBFE-QQMHEVNUSA-N 0 2 395.956 4.569 50 30 GJEALN CCCC/N=C1/S[C@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)N1CCCC ZINC000100918875 570781054 /nfs/dbraw/zinc/78/10/54/570781054.db2.gz JQYGCAWMPJWBFE-QQMHEVNUSA-N 0 2 395.956 4.569 50 30 GJEALN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1C=Nc1sc2c(c1C#N)CCCC2 ZINC000101148866 570816249 /nfs/dbraw/zinc/81/62/49/570816249.db2.gz DPTLRVFMVKZVFI-XDHOZWIPSA-N 0 2 390.512 4.834 50 30 GJEALN Cc1cc2cc(C(=O)[C@H](C#N)c3nc4ccccc4[nH]3)oc2c(Br)c1 ZINC000096013398 211294542 /nfs/dbraw/zinc/29/45/42/211294542.db2.gz HXUIOZPQCIBSQO-LBPRGKRZSA-N 0 2 394.228 4.870 50 30 GJEALN Cc1cc2cc(C(=O)C(C#N)c3nc4ccccc4[nH]3)oc2c(Br)c1 ZINC000096013398 211294546 /nfs/dbraw/zinc/29/45/46/211294546.db2.gz HXUIOZPQCIBSQO-LBPRGKRZSA-N 0 2 394.228 4.870 50 30 GJEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2cccc(Cl)c2)S1)C(C)(C)C ZINC000004577200 518458868 /nfs/dbraw/zinc/45/88/68/518458868.db2.gz PEJIMVOJRZGANA-IMRMQAIZSA-N 0 2 380.901 4.519 50 30 GJEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S1)C(C)(C)C ZINC000004577200 518458876 /nfs/dbraw/zinc/45/88/76/518458876.db2.gz PEJIMVOJRZGANA-IMRMQAIZSA-N 0 2 380.901 4.519 50 30 GJEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1 ZINC000102882359 526956759 /nfs/dbraw/zinc/95/67/59/526956759.db2.gz CBOKZQFFLNPCNE-IZMOXPQPSA-N 0 2 381.431 4.869 50 30 GJEALN C=CCn1c(=O)c2ccc(C(=O)Nc3cccc(C(C)C)c3)cc2[nH]c1=S ZINC000011868989 570441896 /nfs/dbraw/zinc/44/18/96/570441896.db2.gz CHRABKCVKGWREB-UHFFFAOYSA-N 0 2 379.485 4.621 50 30 GJEALN CC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Cl)cc1 ZINC000001209371 209314477 /nfs/dbraw/zinc/31/44/77/209314477.db2.gz MHYLMWBICVGCNM-INIZCTEOSA-N 0 2 395.764 4.848 50 30 GJEALN CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3ccccc3)S2)CC(C)(C)C1 ZINC000005102166 204110935 /nfs/dbraw/zinc/11/09/35/204110935.db2.gz GWPPJMWKLYZPKC-PFRBSUFTSA-N 0 2 384.505 4.565 50 30 GJEALN CC1=CC(=NN=C2NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)CC(C)(C)C1 ZINC000005102166 204110940 /nfs/dbraw/zinc/11/09/40/204110940.db2.gz GWPPJMWKLYZPKC-PFRBSUFTSA-N 0 2 384.505 4.565 50 30 GJEALN O=C1c2ccccc2C/C1=C\c1cc(Br)c(O)c(Br)c1 ZINC000006044763 570737736 /nfs/dbraw/zinc/73/77/36/570737736.db2.gz XGEIVVMFYCCTLY-VZUCSPMQSA-N 0 2 394.062 4.740 50 30 GJEALN CN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(O)c(Cl)c2)C2=C1CCCC2=O ZINC000000792204 570930031 /nfs/dbraw/zinc/93/00/31/570930031.db2.gz MAKCJYYVYUORQQ-UHFFFAOYSA-N 0 2 392.282 4.742 50 30 GJEALN Cc1ccc2nc(-c3cc(/N=C/c4cc([N+](=O)[O-])ccc4O)ccc3O)oc2c1 ZINC000004125146 204028651 /nfs/dbraw/zinc/02/86/51/204028651.db2.gz SAWILFFGDGCAER-SSDVNMTOSA-N 0 2 389.367 4.873 50 30 GJEALN Cc1cccc2oc(-c3cc(/N=C/c4cccc([N+](=O)[O-])c4O)ccc3O)nc21 ZINC000004142356 204029093 /nfs/dbraw/zinc/02/90/93/204029093.db2.gz LDHPLBBDPDZKBO-SSDVNMTOSA-N 0 2 389.367 4.873 50 30 GJEALN CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1=NNc1ccc(C)cc1C ZINC000004978400 204098824 /nfs/dbraw/zinc/09/88/24/204098824.db2.gz SDYMOGTYULAKBQ-LYBHJNIJSA-N 0 2 389.484 4.618 50 30 GJEALN Cc1cc2cc(C(=O)[C@@H](C#N)c3nc4ccccc4[nH]3)oc2c(Br)c1 ZINC000096013397 211294236 /nfs/dbraw/zinc/29/42/36/211294236.db2.gz HXUIOZPQCIBSQO-GFCCVEGCSA-N 0 2 394.228 4.870 50 30 GJEALN Cc1cc2cc(C(=O)C(C#N)c3nc4ccccc4[nH]3)oc2c(Br)c1 ZINC000096013397 211294240 /nfs/dbraw/zinc/29/42/40/211294240.db2.gz HXUIOZPQCIBSQO-GFCCVEGCSA-N 0 2 394.228 4.870 50 30 GJEALN COc1cc([N+](=O)[O-])cc(/C=N/c2cc(C(C)(C)C)cc(Cl)c2O)c1O ZINC000027497205 522973448 /nfs/dbraw/zinc/97/34/48/522973448.db2.gz UNAUIBVVHTYRPB-AWQFTUOYSA-N 0 2 378.812 4.716 50 30 GJEALN Cc1[nH]n(-c2ccccc2)c(=O)c1SC(F)=C(C(F)(F)F)C(F)(F)F ZINC000006184178 570316500 /nfs/dbraw/zinc/31/65/00/570316500.db2.gz PVFAYUYNWUIUJN-UHFFFAOYSA-N 0 2 386.292 4.872 50 30 GJEALN O=C(/C=C/c1cc(Br)cc2c1OCOC2)c1cc(Cl)ccc1O ZINC000004338140 570677383 /nfs/dbraw/zinc/67/73/83/570677383.db2.gz IXMPFFGCRJCOJQ-HNQUOIGGSA-N 0 2 395.636 4.571 50 30 GJEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2cccc(Cl)c2)S1)C(C)(C)C ZINC000252624011 571037463 /nfs/dbraw/zinc/03/74/63/571037463.db2.gz PEJIMVOJRZGANA-CYBMUJFWSA-N 0 2 380.901 4.519 50 30 GJEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S1)C(C)(C)C ZINC000252624011 571037469 /nfs/dbraw/zinc/03/74/69/571037469.db2.gz PEJIMVOJRZGANA-CYBMUJFWSA-N 0 2 380.901 4.519 50 30 GJEALN CCCCCCCCOc1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1 ZINC000102970771 520042244 /nfs/dbraw/zinc/04/22/44/520042244.db2.gz PSHPEIVUWDAVNP-FZNBYNMYSA-N 0 2 384.472 4.654 50 30 GJEALN Cc1ccc(/N=C2/NC(=O)C(CC(=O)Nc3ccc(C(C)C)cc3)S2)cc1C ZINC000005532384 525968234 /nfs/dbraw/zinc/96/82/34/525968234.db2.gz HNDRPDQINLUMGX-IBGZPJMESA-N 0 2 395.528 4.675 50 30 GJEALN Cc1csc(C(C#N)C(=O)CSc2nc3cc(Cl)ccc3s2)n1 ZINC000006606001 526427022 /nfs/dbraw/zinc/42/70/22/526427022.db2.gz QVNOMVGUJZBOGS-SNVBAGLBSA-N 0 2 379.919 4.683 50 30 GJEALN Cc1csc([C@H](C#N)C(=O)CSc2nc3cc(Cl)ccc3s2)n1 ZINC000006606001 526427029 /nfs/dbraw/zinc/42/70/29/526427029.db2.gz QVNOMVGUJZBOGS-SNVBAGLBSA-N 0 2 379.919 4.683 50 30 GJEALN CC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000101152705 570342664 /nfs/dbraw/zinc/34/26/64/570342664.db2.gz VFLDLJYWTYHGHT-DDITZMBXSA-N 0 2 395.764 4.848 50 30 GJEALN C=CC/N=C1\SC(CC(=O)Nc2ccccc2)C(=O)N1C1CCCCCCC1 ZINC000103887173 570890027 /nfs/dbraw/zinc/89/00/27/570890027.db2.gz AGYQMWONSBMISV-VLZBMTSBSA-N 0 2 399.560 4.614 50 30 GJEALN C=CC/N=C1\S[C@H](CC(=O)Nc2ccccc2)C(=O)N1C1CCCCCCC1 ZINC000103887173 570890030 /nfs/dbraw/zinc/89/00/30/570890030.db2.gz AGYQMWONSBMISV-VLZBMTSBSA-N 0 2 399.560 4.614 50 30 GJEALN Cn1cc([C@@H](C(=C(O)c2ccccc2)[N+](=O)[O-])c2ccccc2)c2ccccc21 ZINC000004811529 570998689 /nfs/dbraw/zinc/99/86/89/570998689.db2.gz JORDTLDEPAVWPU-XZOQPEGZSA-N 0 2 384.435 4.838 50 30 GJEALN COc1ccccc1NC(=O)c1c(/N=C/c2cccnc2)sc2c1CCC2 ZINC000004545638 204052291 /nfs/dbraw/zinc/05/22/91/204052291.db2.gz ZJVHUQTYJYGKCZ-YDZHTSKRSA-N 0 2 377.469 4.643 50 30 GJEALN COc1cccc([C@@H](C#N)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)c1O ZINC000004551626 204052351 /nfs/dbraw/zinc/05/23/51/204052351.db2.gz XCNCIUVPFOHMSZ-FCHUYYIVSA-N 0 2 383.451 4.817 50 30 GJEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2cccc3ccccc32)S1)C(C)C ZINC000252624028 571037328 /nfs/dbraw/zinc/03/73/28/571037328.db2.gz PEUAZYBDWPZZLR-QGZVFWFLSA-N 0 2 382.489 4.628 50 30 GJEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2cccc3ccccc32)S1)C(C)C ZINC000252624028 571037333 /nfs/dbraw/zinc/03/73/33/571037333.db2.gz PEUAZYBDWPZZLR-QGZVFWFLSA-N 0 2 382.489 4.628 50 30 GJEALN CCCCCCCCOc1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1 ZINC000102970769 520041103 /nfs/dbraw/zinc/04/11/03/520041103.db2.gz PSHPEIVUWDAVNP-YDYPUGOESA-N 0 2 384.472 4.654 50 30 GJEALN COc1ccc(-c2ccc(/C=N/c3cc([N+](=O)[O-])cc(C)c3O)o2)c([N+](=O)[O-])c1 ZINC000102417411 523127031 /nfs/dbraw/zinc/12/70/31/523127031.db2.gz BIXNZXMTNXPNHE-KEBDBYFISA-N 0 2 397.343 4.536 50 30 GJEALN Cc1cc(C)c(NN=C2C(=O)N(c3ccccc3)N=C2c2ccccc2)c(C)c1 ZINC000095215267 524276586 /nfs/dbraw/zinc/27/65/86/524276586.db2.gz UPDSLFVBZXWSED-WNAAXNPUSA-N 0 2 382.467 4.831 50 30 GJEALN Cc1ccccc1/N=C1\SC(CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C ZINC000103713625 525042245 /nfs/dbraw/zinc/04/22/45/525042245.db2.gz RUHLDIOFKNRPLE-MAVBTGMRSA-N 0 2 395.528 4.709 50 30 GJEALN Cc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C ZINC000103713625 525042256 /nfs/dbraw/zinc/04/22/56/525042256.db2.gz RUHLDIOFKNRPLE-MAVBTGMRSA-N 0 2 395.528 4.709 50 30 GJEALN CC(C)(C)c1cc(Cl)c(O)c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000001506216 570252437 /nfs/dbraw/zinc/25/24/37/570252437.db2.gz XDBSXJHZEVOHEB-DNTJNYDQSA-N 0 2 376.796 4.731 50 30 GJEALN N#Cc1ccccc1S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccccc1 ZINC000006886191 570680464 /nfs/dbraw/zinc/68/04/64/570680464.db2.gz QJTDDPTXXYDLLJ-UHFFFAOYSA-N 0 2 384.844 4.805 50 30 GJEALN COc1cc(C=Nc2ccc3[nH]c(-c4ccccc4)nc3c2)c(O)c([N+](=O)[O-])c1 ZINC000003162170 570795881 /nfs/dbraw/zinc/79/58/81/570795881.db2.gz WNUKOMQXRPTQAQ-WSDLNYQXSA-N 0 2 388.383 4.603 50 30 GJEALN COc1ccc(-c2oc(/N=C/N(C)C)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000004550396 204051960 /nfs/dbraw/zinc/05/19/60/204051960.db2.gz VUFNDCSFIKYHAS-ZVHZXABRSA-N 0 2 375.428 4.724 50 30 GJEALN O=C(Nc1cccc(/N=C/c2cccc([N+](=O)[O-])c2O)c1)c1cccc(Cl)c1 ZINC000004672454 204062189 /nfs/dbraw/zinc/06/21/89/204062189.db2.gz YBBVRIRWCCSMIG-WSDLNYQXSA-N 0 2 395.802 4.957 50 30 GJEALN Cc1ccc(C)c(NC(=O)CC2S/C(=N\c3c(C)cccc3C)N(C)C2=O)c1 ZINC000001411613 206212003 /nfs/dbraw/zinc/21/20/03/206212003.db2.gz UFTDIGUIGCVLPP-LWVPEANGSA-N 0 2 395.528 4.510 50 30 GJEALN Cc1ccc(C)c(NC(=O)C[C@@H]2S/C(=N\c3c(C)cccc3C)N(C)C2=O)c1 ZINC000001411613 206212007 /nfs/dbraw/zinc/21/20/07/206212007.db2.gz UFTDIGUIGCVLPP-LWVPEANGSA-N 0 2 395.528 4.510 50 30 GJEALN CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1=NNc1ccccc1C ZINC000100150602 520899352 /nfs/dbraw/zinc/89/93/52/520899352.db2.gz XXHXOCKSILGZGE-CLCOLTQESA-N 0 2 389.484 4.618 50 30 GJEALN N#CC(C(=O)CSc1nc2ccccc2s1)c1nc2ccccc2s1 ZINC000002706986 526490907 /nfs/dbraw/zinc/49/09/07/526490907.db2.gz IHNXVNBKSITPCU-NSHDSACASA-N 0 2 381.507 4.875 50 30 GJEALN N#C[C@@H](C(=O)CSc1nc2ccccc2s1)c1nc2ccccc2s1 ZINC000002706986 526490919 /nfs/dbraw/zinc/49/09/19/526490919.db2.gz IHNXVNBKSITPCU-NSHDSACASA-N 0 2 381.507 4.875 50 30 GJEALN CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1=NNc1ccc(C)cc1C ZINC000100346599 528152100 /nfs/dbraw/zinc/15/21/00/528152100.db2.gz SDYMOGTYULAKBQ-CLCOLTQESA-N 0 2 389.484 4.618 50 30 GJEALN 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CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1=NNc1cccc(C)c1C ZINC000252616658 571018253 /nfs/dbraw/zinc/01/82/53/571018253.db2.gz KCYJGJVFAAFWJA-UHFFFAOYSA-N 0 2 389.484 4.618 50 30 GJEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4ccc(F)cc4)nc3c2)c1 ZINC000000711019 206319088 /nfs/dbraw/zinc/31/90/88/206319088.db2.gz PPVVPUYJHGCWEF-SSDVNMTOSA-N 0 2 377.331 4.998 50 30 GJEALN N#C[C@@H](C(=O)COc1cc(Cl)c(Cl)cc1Cl)c1nc2ccccc2[nH]1 ZINC000012575611 526489995 /nfs/dbraw/zinc/48/99/95/526489995.db2.gz MLTMURQSFPWMSB-VIFPVBQESA-N 0 2 394.645 4.778 50 30 GJEALN N#CC(C(=O)COc1cc(Cl)c(Cl)cc1Cl)c1nc2ccccc2[nH]1 ZINC000012575611 526490006 /nfs/dbraw/zinc/49/00/06/526490006.db2.gz MLTMURQSFPWMSB-VIFPVBQESA-N 0 2 394.645 4.778 50 30 GJEALN Cc1nc2cc(/N=C/c3cc([N+](=O)[O-])ccc3O)ccc2n1Cc1ccccc1 ZINC000013756583 527114369 /nfs/dbraw/zinc/11/43/69/527114369.db2.gz AROWRXXAWPNFSD-YDZHTSKRSA-N 0 2 386.411 4.757 50 30 GJEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1 ZINC000017180903 527631337 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