smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1O ZINC000005683773 440964446 /nfs/dbraw/zinc/96/44/46/440964446.db2.gz RNWJMVVDLANJJL-LCYFTJDESA-N 0 2 325.280 1.762 50 10 EDCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNN1CCCCCC1 ZINC000006926948 441024709 /nfs/dbraw/zinc/02/47/09/441024709.db2.gz MOZTYRDVTSSDQD-VAWYXSNFSA-N 0 2 346.362 1.877 50 10 EDCALN CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1cc([N+](=O)[O-])ccc1O ZINC000039369096 441617810 /nfs/dbraw/zinc/61/78/10/441617810.db2.gz QHIYFXPWGFGKEG-LBPRGKRZSA-N 0 2 337.357 1.656 50 10 EDCALN CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc([N+](=O)[O-])ccc1O ZINC000039369096 441617814 /nfs/dbraw/zinc/61/78/14/441617814.db2.gz QHIYFXPWGFGKEG-LBPRGKRZSA-N 0 2 337.357 1.656 50 10 EDCALN Cc1cc(C)n2[nH]c(=O)c(N=Nc3ccc(S(N)(=O)=O)cc3)c2n1 ZINC000252603396 443044770 /nfs/dbraw/zinc/04/47/70/443044770.db2.gz FQGUUMSLFAGITH-UHFFFAOYSA-N 0 2 346.372 1.702 50 10 EDCALN CCN(CC)c1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1 ZINC000033403674 202260500 /nfs/dbraw/zinc/26/05/00/202260500.db2.gz UAHOQUCDBJYGKW-YFHOEESVSA-N 0 2 330.344 1.988 50 10 EDCALN C[C@@H](NC(=O)c1ccoc1)C(=O)NCc1cc([N+](=O)[O-])ccc1O ZINC000048165187 441267313 /nfs/dbraw/zinc/26/73/13/441267313.db2.gz OFQRFVMSFXOUMP-SECBINFHSA-N 0 2 333.300 1.328 50 10 EDCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1 ZINC000005032505 440935851 /nfs/dbraw/zinc/93/58/51/440935851.db2.gz PRYWRYCMZXFHEH-XFFZJAGNSA-N 0 2 345.242 1.993 50 10 EDCALN CC1=NN([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccccc1F ZINC000013548575 441160168 /nfs/dbraw/zinc/16/01/68/441160168.db2.gz DJIBRMIVHNHIHC-LCFDYFRESA-N 0 2 337.376 1.527 50 10 EDCALN Cc1[nH]n([C@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1ccccc1F ZINC000013548575 441160172 /nfs/dbraw/zinc/16/01/72/441160172.db2.gz DJIBRMIVHNHIHC-LCFDYFRESA-N 0 2 337.376 1.527 50 10 EDCALN CCc1ccc(N2C(=O)NC(=O)C(=CNN3CCOCC3)C2=O)cc1 ZINC000013551208 441160199 /nfs/dbraw/zinc/16/01/99/441160199.db2.gz STODISTXFSETFU-SDNWHVSQSA-N 0 2 344.371 1.393 50 10 EDCALN CN(C)c1ccc([C@@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=NN2)cc1 ZINC000101763376 219163287 /nfs/dbraw/zinc/16/32/87/219163287.db2.gz STEXCXYLCSPPKW-NSHDSACASA-N 0 2 345.428 1.653 50 10 EDCALN CN(C)c1ccc([C@@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=NN2)cc1 ZINC000101763376 219163289 /nfs/dbraw/zinc/16/32/89/219163289.db2.gz STEXCXYLCSPPKW-NSHDSACASA-N 0 2 345.428 1.653 50 10 EDCALN Cc1cccc(N2C(=O)NC(=O)C(=CNN3CCCCC3)C2=O)c1 ZINC000017160869 441238101 /nfs/dbraw/zinc/23/81/01/441238101.db2.gz HWWQUCRRKWJXOJ-KAMYIIQDSA-N 0 2 328.372 1.657 50 10 EDCALN Cc1ccc(N2C(=O)NC(=O)C(=CNC[C@H]3CCCO3)C2=O)c(C)c1 ZINC000005737804 440967103 /nfs/dbraw/zinc/96/71/03/440967103.db2.gz DQRMKFVZQCRHMI-JFBXQDQPSA-N 0 2 343.383 1.539 50 10 EDCALN COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(OC)cc([N+](=O)[O-])c1O ZINC000019843120 212075355 /nfs/dbraw/zinc/07/53/55/212075355.db2.gz RWENLDVWQRURMT-LLVKDONJSA-N 0 2 337.288 1.110 50 10 EDCALN CN(C)c1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000033921902 441598634 /nfs/dbraw/zinc/59/86/34/441598634.db2.gz NJFFQBWQFZCCND-HYXAFXHYSA-N 0 2 347.287 1.528 50 10 EDCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccc[nH]3)C2=O)c1 ZINC000000306192 440813365 /nfs/dbraw/zinc/81/33/65/440813365.db2.gz NRBZTTPECFHXEQ-XYOKQWHBSA-N 0 2 341.323 1.903 50 10 EDCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)cc1 ZINC000000503686 440827336 /nfs/dbraw/zinc/82/73/36/440827336.db2.gz SLRHAGOQJRIGGA-GXDHUFHOSA-N 0 2 325.324 1.700 50 10 EDCALN Cc1ccc(N2C(=O)NC(=O)C(=CNN3CCCCC3)C2=O)cc1 ZINC000017160075 441238071 /nfs/dbraw/zinc/23/80/71/441238071.db2.gz XIRVGFOLUYDPMF-KAMYIIQDSA-N 0 2 328.372 1.657 50 10 EDCALN Cc1cc(C)c(N2C(=O)NC(=O)C(=CNCCCO)C2=O)c(C)c1 ZINC000102895162 301183079 /nfs/dbraw/zinc/18/30/79/301183079.db2.gz UCCWZKZFUSSHRH-UKTHLTGXSA-N 0 2 331.372 1.051 50 10 EDCALN Cc1ccc(N2C(=O)NC(=O)C(=CNC[C@H]3CCCO3)C2=O)cc1C ZINC000005739987 440966888 /nfs/dbraw/zinc/96/68/88/440966888.db2.gz INCPQAIZLAVDNT-MFYHJKBNSA-N 0 2 343.383 1.539 50 10 EDCALN Cn1c2[nH]c(N=NNc3ccc(Cl)cc3)nc2c(=O)n(C)c1=O ZINC000017174180 441239047 /nfs/dbraw/zinc/23/90/47/441239047.db2.gz BSXHYJWNSCNRMN-UHFFFAOYSA-N 0 2 333.739 1.725 50 10 EDCALN Cc1ccc(N2C(=O)NC(=O)C(=CNC[C@@H]3CCCO3)C2=O)cc1C ZINC000005969193 440976183 /nfs/dbraw/zinc/97/61/83/440976183.db2.gz INCPQAIZLAVDNT-GWQWUEFDSA-N 0 2 343.383 1.539 50 10 EDCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])o1 ZINC000009136690 304656889 /nfs/dbraw/zinc/65/68/89/304656889.db2.gz ATVFSAAATHUBBJ-DHZHZOJOSA-N 0 2 327.252 1.854 50 10 EDCALN COc1ccc(N2C(=O)NC(=O)C(=CNc3cc(C)on3)C2=O)cc1 ZINC000009183804 441103139 /nfs/dbraw/zinc/10/31/39/441103139.db2.gz JLXNSXDMVDEETD-WQLSENKSSA-N 0 2 342.311 1.570 50 10 EDCALN CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccccc1F ZINC000013548573 441160002 /nfs/dbraw/zinc/16/00/02/441160002.db2.gz DJIBRMIVHNHIHC-HQQGHWSLSA-N 0 2 337.376 1.527 50 10 EDCALN Cc1[nH]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1ccccc1F ZINC000013548573 441160007 /nfs/dbraw/zinc/16/00/07/441160007.db2.gz DJIBRMIVHNHIHC-HQQGHWSLSA-N 0 2 337.376 1.527 50 10 EDCALN CCC(=O)N1CCC[C@@H](C(=O)NCc2cc([N+](=O)[O-])ccc2O)C1 ZINC000058159239 441154595 /nfs/dbraw/zinc/15/45/95/441154595.db2.gz MTUSXPCWJUXGFC-LLVKDONJSA-N 0 2 335.360 1.565 50 10 EDCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=CNN1CCCCC1 ZINC000009041480 441102612 /nfs/dbraw/zinc/10/26/12/441102612.db2.gz YPCOAOMBILRSEA-RAXLEYEMSA-N 0 2 332.335 1.487 50 10 EDCALN O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cccc2nonc21 ZINC000000152765 440803779 /nfs/dbraw/zinc/80/37/79/440803779.db2.gz JABIPJNMVRDWKF-UHFFFAOYSA-N 0 2 333.325 1.795 50 10 EDCALN Cc1cccc(N2C(=O)NC(=O)C(=CNN3CCOCC3)C2=O)c1 ZINC000020023325 212094567 /nfs/dbraw/zinc/09/45/67/212094567.db2.gz WQIDRESWCBWJAW-RAXLEYEMSA-N 0 2 330.344 1.139 50 10 EDCALN CCOc1ccc(N2C(=O)NC(=O)C(=CN[C@H](C)CC)C2=O)cc1 ZINC000019595311 441258976 /nfs/dbraw/zinc/25/89/76/441258976.db2.gz QJCKRIIEHFPPAD-UXEDPAHQSA-N 0 2 331.372 1.940 50 10 EDCALN O=C(CC(F)(F)F)N1CC[NH+](Cc2cc([N+](=O)[O-])ccc2[O-])CC1 ZINC000069595477 203025186 /nfs/dbraw/zinc/02/51/86/203025186.db2.gz VSVRZKOPOKJGJI-UHFFFAOYSA-N 0 2 347.293 1.897 50 10 EDCALN CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(c3cccnc3)C2=O)cc1 ZINC000004703719 440925107 /nfs/dbraw/zinc/92/51/07/440925107.db2.gz NDPOUJXOYLUTHR-GDNBJRDFSA-N 0 2 336.351 1.814 50 10 EDCALN CCc1ccc(N2C(=O)NC(=O)C(=CNN3CCOCC3)C2=O)cc1 ZINC000020025031 212095017 /nfs/dbraw/zinc/09/50/17/212095017.db2.gz STODISTXFSETFU-KAMYIIQDSA-N 0 2 344.371 1.393 50 10 EDCALN COc1cccc(N2C(=O)NC(=O)C(=CNN3CCCCC3)C2=O)c1 ZINC000019949976 295304462 /nfs/dbraw/zinc/30/44/62/295304462.db2.gz ZEHLFPXSQGFHII-KAMYIIQDSA-N 0 2 344.371 1.152 50 10 EDCALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=C1C(=O)NC(=O)NC1=O ZINC000100535390 441152185 /nfs/dbraw/zinc/15/21/85/441152185.db2.gz PWNXVCZKYSVYKM-UHFFFAOYSA-N 0 2 340.339 1.253 50 10 EDCALN Cc1cc(O)c(C(=O)CC2(O)C(=O)c3ccccc3C2=O)c(=O)o1 ZINC000071785177 203112927 /nfs/dbraw/zinc/11/29/27/203112927.db2.gz QFTCOFOZXUWTLT-UHFFFAOYSA-N 0 2 328.276 1.037 50 10 EDCALN Cc1cccc(N2C(=O)NC(=O)C(=CNC[C@@H]3CCCO3)C2=O)c1C ZINC000005752398 440967164 /nfs/dbraw/zinc/96/71/64/440967164.db2.gz AGFJDUYYJSFBNR-ODUNQGDFSA-N 0 2 343.383 1.539 50 10 EDCALN COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)cc([N+](=O)[O-])c1O ZINC000019843122 212075707 /nfs/dbraw/zinc/07/57/07/212075707.db2.gz RWENLDVWQRURMT-NSHDSACASA-N 0 2 337.288 1.110 50 10 EDCALN Cc1ccccc1N1C(=O)NC(=O)C(=CNN2CCCCC2)C1=O ZINC000017145696 302103343 /nfs/dbraw/zinc/10/33/43/302103343.db2.gz MIPUSYWMDXBNBY-QBFSEMIESA-N 0 2 328.372 1.657 50 10 EDCALN CCCC(=O)N1CCC[C@H](C(=O)NCc2cc([N+](=O)[O-])ccc2O)C1 ZINC000054799206 441599488 /nfs/dbraw/zinc/59/94/88/441599488.db2.gz LCUVBWUEGNOCCU-LBPRGKRZSA-N 0 2 349.387 1.955 50 10 EDCALN O=C1OCc2ccc(NS(=O)(=O)c3cccc4nonc43)cc21 ZINC000000147982 440801673 /nfs/dbraw/zinc/80/16/73/440801673.db2.gz WTGLAWSREQIXOR-UHFFFAOYSA-N 0 2 331.309 1.694 50 10 EDCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)c1 ZINC000006239600 440984808 /nfs/dbraw/zinc/98/48/08/440984808.db2.gz RQQLQBMTNROFRQ-GXDHUFHOSA-N 0 2 325.324 1.700 50 10 EDCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1 ZINC000013656039 441163720 /nfs/dbraw/zinc/16/37/20/441163720.db2.gz ATVFSAAATHUBBJ-FLIBITNWSA-N 0 2 327.252 1.854 50 10 EDCALN CNC(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000019080011 441254005 /nfs/dbraw/zinc/25/40/05/441254005.db2.gz NUOWETQEAMZEFJ-UHFFFAOYSA-N 0 2 348.409 1.852 50 10 EDCALN CS(C)=C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000013775373 441167413 /nfs/dbraw/zinc/16/74/13/441167413.db2.gz ARTHOPFAOFNEQR-UHFFFAOYSA-N 0 2 332.303 1.989 50 10 EDCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccc[nH]3)C2=O)c1 ZINC000100330619 219097081 /nfs/dbraw/zinc/09/70/81/219097081.db2.gz NRBZTTPECFHXEQ-WQLSENKSSA-N 0 2 341.323 1.698 50 10 EDCALN O=C1NC(=O)C(=Cc2nc(-c3ccccc3)n3ccccc23)C(=O)N1 ZINC000001280977 440840443 /nfs/dbraw/zinc/84/04/43/440840443.db2.gz XFXSRHLTLBAOAF-UHFFFAOYSA-N 0 2 332.319 1.751 50 10 EDCALN CC(=O)NN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=S ZINC000012379541 211360015 /nfs/dbraw/zinc/36/00/15/211360015.db2.gz OZWIBTIWCILAQD-BJMVGYQFSA-N 0 2 339.354 1.553 50 10 EDCALN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=Nn1cnnc1 ZINC000101129475 441154523 /nfs/dbraw/zinc/15/45/23/441154523.db2.gz QEXGGAIRXFFCKV-WUXMJOGZSA-N 0 2 347.176 1.891 50 10 EDCALN CCOc1ccc(N2C(=O)NC(=O)C(=CN[C@@H](C)CC)C2=O)cc1 ZINC000019595310 441258639 /nfs/dbraw/zinc/25/86/39/441258639.db2.gz QJCKRIIEHFPPAD-HKLRHMNMSA-N 0 2 331.372 1.940 50 10 EDCALN CN1C(=O)C(=Cc2cc(Cl)cc([N+](=O)[O-])c2O)C(=O)N(C)C1=O ZINC000015016076 441193353 /nfs/dbraw/zinc/19/33/53/441193353.db2.gz BJIXECGERQBCHE-UHFFFAOYSA-N 0 2 339.691 1.388 50 10 EDCALN CNS(=O)(=O)c1cc(NS(=O)(=O)c2ccsc2)ccc1O ZINC000390834714 447501300 /nfs/dbraw/zinc/50/13/00/447501300.db2.gz SZLXLLLIADFDJU-UHFFFAOYSA-N 0 2 348.427 1.163 50 10 EDCALN COc1ccc(N2C(=O)NC(=O)C(=CNN3CCCCC3)C2=O)cc1 ZINC000019949148 212089765 /nfs/dbraw/zinc/08/97/65/212089765.db2.gz CXSIMXOGPCROGO-KAMYIIQDSA-N 0 2 344.371 1.152 50 10 EDCALN CC(=O)c1cc(O)ccc1NS(=O)(=O)c1cnn(CC(F)F)c1 ZINC000330031932 258003001 /nfs/dbraw/zinc/00/30/01/258003001.db2.gz GFUZGNOIUZYRPO-UHFFFAOYSA-N 0 2 345.327 1.857 50 10 EDCALN O=C(CCNC(=O)C1CCCC1)NCc1cc([N+](=O)[O-])ccc1O ZINC000044918034 440912011 /nfs/dbraw/zinc/91/20/11/440912011.db2.gz OVZIOVDWGLPOKB-UHFFFAOYSA-N 0 2 335.360 1.613 50 10 EDCALN O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000020025235 441262150 /nfs/dbraw/zinc/26/21/50/441262150.db2.gz ZLINESVSLKCBFH-SDNWHVSQSA-N 0 2 339.355 1.030 50 10 EDCALN CC(=O)c1ccc(O)c(C(=O)NC2(O)C(=O)c3ccccc3C2=O)c1 ZINC000000143722 278248446 /nfs/dbraw/zinc/24/84/46/278248446.db2.gz HJKSLRZNJYTLPX-UHFFFAOYSA-N 0 2 339.303 1.092 50 10 EDCALN Cc1ccc(N2C(=O)NC(=O)C(=CNN3CCCCC3)C2=O)cc1C ZINC000017208697 441238583 /nfs/dbraw/zinc/23/85/83/441238583.db2.gz SACDEIIESXEMIM-PTNGSMBKSA-N 0 2 342.399 1.965 50 10 EDCALN CN(C)c1ccc([C@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=NN2)cc1 ZINC000101763381 204021443 /nfs/dbraw/zinc/02/14/43/204021443.db2.gz STEXCXYLCSPPKW-LLVKDONJSA-N 0 2 345.428 1.653 50 10 EDCALN CN(C)c1ccc([C@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=NN2)cc1 ZINC000101763381 204021446 /nfs/dbraw/zinc/02/14/46/204021446.db2.gz STEXCXYLCSPPKW-LLVKDONJSA-N 0 2 345.428 1.653 50 10 EDCALN Cc1cc(N2C(=O)NC(=O)C(=CO)C2=O)ccc1Br ZINC000101123310 219117084 /nfs/dbraw/zinc/11/70/84/219117084.db2.gz DLGAOLANVFYWSD-YVMONPNESA-N 0 2 325.118 1.782 50 10 EDCALN COc1ccc(N2C(=O)NC(=O)C(=CNN3CCCCC3)C2=O)cc1 ZINC000009088465 536657211 /nfs/dbraw/zinc/65/72/11/536657211.db2.gz CXSIMXOGPCROGO-SDNWHVSQSA-N 0 2 344.371 1.357 50 10 EDCALN C[C@H](NC(=O)c1ccoc1)C(=O)NCc1cc([N+](=O)[O-])ccc1O ZINC000048165185 441267275 /nfs/dbraw/zinc/26/72/75/441267275.db2.gz OFQRFVMSFXOUMP-VIFPVBQESA-N 0 2 333.300 1.328 50 10 EDCALN Cc1cc(O)c2c(c1)C(=O)c1cc([O-])c(C[NH+](C)C)c(O)c1C2=O ZINC000020111521 301369557 /nfs/dbraw/zinc/36/95/57/301369557.db2.gz HFDQQHZBQBZRBU-UHFFFAOYSA-N 0 2 327.336 1.949 50 10 EDCALN Cn1c2[nH]c(N=NNc3cccc(Cl)c3)nc2c(=O)n(C)c1=O ZINC000004478089 440919253 /nfs/dbraw/zinc/91/92/53/440919253.db2.gz QWNBINZKTOUVMX-UHFFFAOYSA-N 0 2 333.739 1.725 50 10 EDCALN COc1ccc(N=Nc2c(=O)[nH][nH]c2C2CCN(C(C)=O)CC2)cc1 ZINC000100238919 441151483 /nfs/dbraw/zinc/15/14/83/441151483.db2.gz QMTIUIILVXEZJB-RJCBAWPRSA-N 0 2 343.387 1.892 50 10 EDCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)c1 ZINC000013552329 441161113 /nfs/dbraw/zinc/16/11/13/441161113.db2.gz TXXVFQBQMFDVHP-XYOKQWHBSA-N 0 2 342.307 1.963 50 10 EDCALN Cc1cc(C)n2[nH]c(=O)c(N=Nc3ccc(S(N)(=O)=O)cc3)c2n1 ZINC000101925024 219173944 /nfs/dbraw/zinc/17/39/44/219173944.db2.gz FQGUUMSLFAGITH-ISLYRVAYSA-N 0 2 346.372 1.702 50 10 EDCALN COc1cccc(N2C(=O)NC(=O)C(=CNN3CCCCC3)C2=O)c1 ZINC000016974149 295304600 /nfs/dbraw/zinc/30/46/00/295304600.db2.gz ZEHLFPXSQGFHII-SDNWHVSQSA-N 0 2 344.371 1.993 50 10 EDCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)c1 ZINC000005943412 440974060 /nfs/dbraw/zinc/97/40/60/440974060.db2.gz RQQLQBMTNROFRQ-UVTDQMKNSA-N 0 2 325.324 1.700 50 10 EDCALN