smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccccc1 ZINC000003212181 180992418 /nfs/dbraw/zinc/99/24/18/180992418.db2.gz SGHSEHOWYLRAPR-UHFFFAOYSA-N 0 0 306.413 4.079 3 10 DICFRN CCc1cccc2c(/C=C3\C(=O)Nc4ccc(F)cc43)c[nH]c21 ZINC000073169506 191288061 /nfs/dbraw/zinc/28/80/61/191288061.db2.gz AEXSZNMNYYRMHU-PXNMLYILSA-N 0 0 306.340 4.362 1 10 DICFRN CN(CCF)c1ccc(/C=C/c2nc3ccccc3n2C)cc1 ZINC000073199039 191291375 /nfs/dbraw/zinc/29/13/75/191291375.db2.gz UHPBMWZEPJHUOQ-FMIVXFBMSA-N 0 0 309.388 4.149 1 10 DICFRN CCOC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccc(C)cc1 ZINC000096937641 185392905 /nfs/dbraw/zinc/39/29/05/185392905.db2.gz NVVVWCDDUIMDQC-QGZVFWFLSA-N 0 0 324.380 4.008 1 10 DICFRN CCOC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccc(C)cc1 ZINC000096937640 185392914 /nfs/dbraw/zinc/39/29/14/185392914.db2.gz NVVVWCDDUIMDQC-KRWDZBQOSA-N 0 0 324.380 4.008 1 10 DICFRN c1cc(C2=NN[C@H](c3ccc(N4CCCCC4)cc3)C2)cs1 ZINC000103223370 185439309 /nfs/dbraw/zinc/43/93/09/185439309.db2.gz ARNVRJLGUNNLDF-KRWDZBQOSA-N 0 0 311.454 4.177 1 10 DICFRN Cc1cn(C)c2cc3c(cc12)N(C(=O)Nc1ccccc1)CC3 ZINC000027555050 182477686 /nfs/dbraw/zinc/47/76/86/182477686.db2.gz JPVYSOVUBYKWEX-UHFFFAOYSA-N 0 0 305.381 4.081 1 10 DICFRN CN(C)c1ccc(/C=C/c2ccnc3ccccc23)cc1C=O ZINC000036382747 182821619 /nfs/dbraw/zinc/82/16/19/182821619.db2.gz HLHYGWPJAHHREF-VQHVLOKHSA-N 0 0 302.377 4.284 1 10 DICFRN O=C1C=CC(=NNc2ccc3c(c2)OCCO3)c2cccnc21 ZINC000006045373 181307912 /nfs/dbraw/zinc/30/79/12/181307912.db2.gz XDRNYKAWKXMSIB-FMQUCBEESA-N 0 0 307.309 4.127 1 10 DICFRN Cc1cccc(Nc2ncnc3ccc(/N=N/N(C)C)cc32)c1 ZINC000013527477 181857921 /nfs/dbraw/zinc/85/79/21/181857921.db2.gz NYKGOHUYIUUWNU-QURGRASLSA-N 0 0 306.373 4.242 1 10 DICFRN CC[C@H](c1ccc(-c2ccc(O)c(O)c2)cc1F)n1ccnc1 ZINC000043022947 183330760 /nfs/dbraw/zinc/33/07/60/183330760.db2.gz IVAOTTMLCUZLOK-MRXNPFEDSA-N 0 0 312.344 4.100 1 10 DICFRN COc1ccc(N2CCN(/C=C/N=N/c3ccccc3)CC2)cc1 ZINC000045497044 536675553 /nfs/dbraw/zinc/67/55/53/536675553.db2.gz FKHBQNKWZYMLRY-JUSBKWKTSA-N 0 0 322.412 4.072 1 10 DICFRN Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccc(F)cc1 ZINC000095569974 185380110 /nfs/dbraw/zinc/38/01/10/185380110.db2.gz AXBDECUZZDILLT-UHFFFAOYSA-N 0 0 324.403 4.218 1 10 DICFRN c1csc(C2=NN[C@H](c3ccc(N4CCCCC4)cc3)C2)c1 ZINC000103223364 185439219 /nfs/dbraw/zinc/43/92/19/185439219.db2.gz FJVFETJXKDXKPZ-INIZCTEOSA-N 0 0 311.454 4.177 1 10 DICFRN Oc1cc(/C=C/c2csc(-c3ccccc3)n2)cc(O)c1O ZINC000072116416 191038398 /nfs/dbraw/zinc/03/83/98/191038398.db2.gz RLFXUPDTZZURRF-VOTSOKGWSA-N 0 0 311.362 4.097 1 10 DICFRN O=C1N=c2ccc(F)cc2=C1NNc1ccccc1[N+](=O)[O-] ZINC000016922533 182064350 /nfs/dbraw/zinc/06/43/50/182064350.db2.gz FYZNPMQZCVZJNL-ISLYRVAYSA-N 0 0 300.249 4.336 1 10 DICFRN CCOC(=O)c1cc(C)n(-c2ccc(C(F)(F)F)cc2)c1C ZINC000044200679 183398803 /nfs/dbraw/zinc/39/88/03/183398803.db2.gz DSKJELKQHGKPCX-UHFFFAOYSA-N 0 0 311.303 4.290 1 10 DICFRN CN(CCF)c1ccc(/C=C\c2nc3ccccc3n2C)cc1 ZINC000082149811 192362412 /nfs/dbraw/zinc/36/24/12/192362412.db2.gz UHPBMWZEPJHUOQ-XFXZXTDPSA-N 0 0 309.388 4.149 1 10 DICFRN Cc1ccc(-c2cc(O)c3c(c2)C(=O)c2ccccc2C3=O)cc1 ZINC000096934747 185392673 /nfs/dbraw/zinc/39/26/73/185392673.db2.gz NCEGBTONLHNUKY-UHFFFAOYSA-N 0 0 314.340 4.143 1 10 DICFRN O=C1N=c2ccc([N+](=O)[O-])cc2=C1NNc1ccc(F)cc1 ZINC000015880026 182024127 /nfs/dbraw/zinc/02/41/27/182024127.db2.gz CSEZAKNPGIMDMT-ZCXUNETKSA-N 0 0 300.249 4.336 1 10 DICFRN COc1cc2c(/C=C3\c4ccccc4N(C)C3=O)c[nH]c2cc1C ZINC000058563605 184122907 /nfs/dbraw/zinc/12/29/07/184122907.db2.gz ANUDEEIEJAULHM-CXUHLZMHSA-N 0 0 318.376 4.002 1 10 DICFRN Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1C1CCCCC1 ZINC000013762064 581093163 /nfs/dbraw/zinc/09/31/63/581093163.db2.gz ODRFJVIOUFCXSN-UHFFFAOYSA-N 0 0 317.454 4.372 1 10 DICFRN CCOC(=O)c1c(C)c(-c2ccccc2)sc1/N=N\N(C)C ZINC000095536755 185379222 /nfs/dbraw/zinc/37/92/22/185379222.db2.gz ZVOOLNVRBRNKHS-ZCXUNETKSA-N 0 0 317.414 4.461 1 10 DICFRN O=c1cc(N=Nc2ccc(Br)cc2)[nH]c(=S)[nH]1 ZINC000017259651 182081116 /nfs/dbraw/zinc/08/11/16/182081116.db2.gz IFKBPRPRSUOAMP-PFONDFGASA-N 0 0 311.164 4.023 1 10 DICFRN Cc1c(C)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1 ZINC000059029757 184133882 /nfs/dbraw/zinc/13/38/82/184133882.db2.gz RUTNALOYVNJHSP-UHFFFAOYSA-N 0 0 322.360 4.460 1 10 DICFRN CC(C)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@@H]1C(=O)C2=O ZINC000013302605 571695919 /nfs/dbraw/zinc/69/59/19/571695919.db2.gz KVTOPOITUALWOF-ICSRJNTNSA-N 0 0 314.425 4.365 1 10 endogenous,in-man DICFRN CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1C(=O)C2=O ZINC000013302607 571695996 /nfs/dbraw/zinc/69/59/96/571695996.db2.gz KVTOPOITUALWOF-AZUAARDMSA-N 0 0 314.425 4.365 1 10 endogenous,in-man DICFRN Cc1c(CNc2ccccc2)oc2c1C(=O)C(=O)c1ccccc1-2 ZINC000169353281 197744854 /nfs/dbraw/zinc/74/48/54/197744854.db2.gz WKMSNPQVWFRXDD-UHFFFAOYSA-N 0 0 317.344 4.246 1 10 DICFRN CCc1ncnc(N[C@H](CC)c2ccc(N(C)C)cc2)c1Cl ZINC000028887525 182543912 /nfs/dbraw/zinc/54/39/12/182543912.db2.gz QBNFYMRWWYRVGT-CQSZACIVSA-N 0 0 318.852 4.322 1 10 DICFRN CC[C@@H](c1ccc(-c2ccc(O)c(O)c2)cc1F)n1ccnc1 ZINC000043022944 183330698 /nfs/dbraw/zinc/33/06/98/183330698.db2.gz IVAOTTMLCUZLOK-INIZCTEOSA-N 0 0 312.344 4.100 1 10 DICFRN c1ccc(-c2nc(C3OCCCO3)[nH]c2-c2ccccc2)cc1 ZINC000000014233 180669581 /nfs/dbraw/zinc/66/95/81/180669581.db2.gz CNXLFTVZFHHHPX-UHFFFAOYSA-N 0 0 306.365 4.179 1 10 DICFRN CC1=NNC(=O)/C1=C/c1c2cc(C)ccc2[nH]c1-c1ccccc1 ZINC000073140575 191283080 /nfs/dbraw/zinc/28/30/80/191283080.db2.gz XCSBAWVTJHPECJ-RVDMUPIBSA-N 0 0 315.376 4.032 1 10 DICFRN Cc1ccc(-c2ccc(F)cc2)n1-c1ccc([S@](C)=O)cc1 ZINC000029345060 182562129 /nfs/dbraw/zinc/56/21/29/182562129.db2.gz NYJIVKJVIINERE-JOCHJYFZSA-N 0 0 313.397 4.329 1 10 DICFRN COc1ccc(N(C)Cc2coc(-c3ccc(F)cc3)n2)cc1 ZINC000072102047 191037053 /nfs/dbraw/zinc/03/70/53/191037053.db2.gz CRTLZUMPVDIIPC-UHFFFAOYSA-N 0 0 312.344 4.126 1 10 DICFRN Nc1ccc(Nc2ccc3c(c2)OCc2ccccc2C3=O)cc1 ZINC000040576659 183104170 /nfs/dbraw/zinc/10/41/70/183104170.db2.gz CYSVAWNOUBFRDJ-UHFFFAOYSA-N 0 0 316.360 4.136 1 10 DICFRN CC(C)=CCCc1ccc2c(c1O)C(=O)c1ccccc1C2=O ZINC000014491135 560221942 /nfs/dbraw/zinc/22/19/42/560221942.db2.gz JUALUQSCKLUXDY-UHFFFAOYSA-N 0 0 306.361 4.066 1 10 biogenic,in-vitro DICFRN Cc1ccc(-c2cc3c(c(C)n2)C(=O)c2ccccc2C3=O)cc1 ZINC000096934756 185392844 /nfs/dbraw/zinc/39/28/44/185392844.db2.gz ZOOAOJMDRIUWCG-UHFFFAOYSA-N 0 0 313.356 4.141 1 10 DICFRN CCOC(=O)c1c(C)[nH]c(/N=N\c2ccc(OC)cc2)c1C ZINC000015906211 182023987 /nfs/dbraw/zinc/02/39/87/182023987.db2.gz JTVTYQJGAQTJPU-HNENSFHCSA-N 0 0 301.346 4.232 1 10 DICFRN O=C1c2cc(/C=C/c3ccccc3)oc2C(=O)c2ccccc21 ZINC000095553825 185379446 /nfs/dbraw/zinc/37/94/46/185379446.db2.gz INIWJLIODBVHRR-ZHACJKMWSA-N 0 0 300.313 4.225 1 10 DICFRN CCSC(SCC)=C1C(C)=NN(c2ccccc2)C1=O ZINC000005810964 181285958 /nfs/dbraw/zinc/28/59/58/181285958.db2.gz GVCWTWODXXCPHT-UHFFFAOYSA-N 0 0 306.456 4.127 1 10 DICFRN CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@H]1C(=O)C2=O ZINC000013302612 571696062 /nfs/dbraw/zinc/69/60/62/571696062.db2.gz KVTOPOITUALWOF-UYAOXDASSA-N 0 0 314.425 4.365 1 10 endogenous,in-man DICFRN Cc1cc(-c2nnc3n2CCCCCC3)c(C)n1-c1ccccc1 ZINC000103225992 185438872 /nfs/dbraw/zinc/43/88/72/185438872.db2.gz LYXNCAVSFQIORB-UHFFFAOYSA-N 0 0 320.440 4.469 1 10 DICFRN CC(C)c1cc2c(c(O)c1O)C[C@@]1(O)CCCC(C)(C)[C@H]1CC2 ZINC000014515188 290930339 /nfs/dbraw/zinc/93/03/39/290930339.db2.gz XZANDTPHDIYTME-UZLBHIALSA-N 0 0 318.457 4.267 1 10 biogenic,in-vitro DICFRN CN(C)c1ccc([C@@H](O)c2ccc(N(C)C)c3ccccc32)cc1 ZINC000040845307 183140934 /nfs/dbraw/zinc/14/09/34/183140934.db2.gz LGKIMNPFMICWLF-OAQYLSRUSA-N 0 0 320.436 4.054 1 10 DICFRN CN(C)c1ccc([C@H](O)c2ccc(N(C)C)c3ccccc32)cc1 ZINC000040845305 183141442 /nfs/dbraw/zinc/14/14/42/183141442.db2.gz LGKIMNPFMICWLF-NRFANRHFSA-N 0 0 320.436 4.054 1 10 DICFRN CC(C)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@H]1C(=O)C2=O ZINC000013302609 571696037 /nfs/dbraw/zinc/69/60/37/571696037.db2.gz KVTOPOITUALWOF-QUCCMNQESA-N 0 0 314.425 4.365 1 10 endogenous,in-man DICFRN O=C1Nc2ccccc2C1N=NC(=S)Nc1ccc(O)cc1 ZINC000013130413 181831737 /nfs/dbraw/zinc/83/17/37/181831737.db2.gz ZDYVBANLKXRHDJ-VHEBQXMUSA-N 0 0 312.354 4.060 1 10 DICFRN CSc1nc2c(ccn2C(C)C)c(Oc2ccc(N)cc2)n1 ZINC000095554071 185379492 /nfs/dbraw/zinc/37/94/92/185379492.db2.gz JPKWOEHQAMHUDH-UHFFFAOYSA-N 0 0 314.414 4.109 1 10 DICFRN Oc1cc(/C=C\c2csc(-c3ccccc3)n2)cc(O)c1O ZINC000072116306 191038418 /nfs/dbraw/zinc/03/84/18/191038418.db2.gz RLFXUPDTZZURRF-SREVYHEPSA-N 0 0 311.362 4.097 1 10 DICFRN O=C1Nc2cc(-c3ccc(F)c(F)c3)ccc2/C1=C/c1cc[nH]c1 ZINC000014956277 181977542 /nfs/dbraw/zinc/97/75/42/181977542.db2.gz CCYGXMSLVZDFDO-CHHVJCJISA-N 0 0 322.314 4.453 1 10 DICFRN C(=C/c1ccnc2ccccc12)\c1ccc(N2CCOCC2)cc1 ZINC000007366940 533352522 /nfs/dbraw/zinc/35/25/22/533352522.db2.gz JDNZIJLPNCJLEC-VMPITWQZSA-N 0 0 316.404 4.242 1 10 DICFRN