smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)CN1Cc2cccc3[nH]c(=O)n(c32)[C@@H](c2ccccc2)C1 ZINC000005853597 181289820 /nfs/dbraw/zinc/28/98/20/181289820.db2.gz HELIGSDMBVIDJX-GOSISDBHSA-N 0 1 319.408 3.311 1 30 DGEFMN Cc1sc(C(=O)Nc2nn[nH]n2)c(OC(C)C)c1C(C)C ZINC000026284319 182435913 /nfs/dbraw/zinc/43/59/13/182435913.db2.gz FUXPLKQILAWTHU-UHFFFAOYSA-N 0 1 309.395 3.117 1 30 DGEFMN COc1ccc(-c2nc(NC3CCCCC3)[nH]c(=O)c2C#N)cc1 ZINC000003649600 181043520 /nfs/dbraw/zinc/04/35/20/181043520.db2.gz IQJSVLNFZCYRKK-UHFFFAOYSA-N 0 1 324.384 3.062 1 30 DGEFMN N#Cc1ccc(-c2csc([C@H]3CN4CCC[C@H]4CO3)n2)cc1 ZINC000317707173 434206574 /nfs/dbraw/zinc/20/65/74/434206574.db2.gz LIHIWNMAOJORRR-GOEBONIOSA-N 0 1 311.410 3.217 1 30 DGEFMN Cc1ccc(-c2nc(Nc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1 ZINC000003649626 181043728 /nfs/dbraw/zinc/04/37/28/181043728.db2.gz JXCRAAVNRFXKOI-UHFFFAOYSA-N 0 1 320.327 3.500 1 30 DGEFMN Cc1ccc(-c2nc(NC3CCCCC3)[nH]c(=O)c2C#N)cc1 ZINC000003649646 181043617 /nfs/dbraw/zinc/04/36/17/181043617.db2.gz QBXCXPSTSKUJFA-UHFFFAOYSA-N 0 1 308.385 3.362 1 30 DGEFMN O=C1Cc2cc(-c3csc4ccccc43)ccc2C(=O)N1O ZINC000073200052 191292036 /nfs/dbraw/zinc/29/20/36/191292036.db2.gz PLQOYBYORNVUBQ-UHFFFAOYSA-N 0 1 309.346 3.482 1 30 DGEFMN CCCCCCCCCCCCCCNC(=O)[C@H](N)CO ZINC000043990696 183391854 /nfs/dbraw/zinc/39/18/54/183391854.db2.gz JMBPGLKXSPHDNV-MRXNPFEDSA-N 0 1 300.487 3.123 1 30 DGEFMN CCOc1ccc2c(c1)nc(C)cc2NN=Cc1ccccn1 ZINC000064585847 184301271 /nfs/dbraw/zinc/30/12/71/184301271.db2.gz RGQGYCYUKZIYQV-NDENLUEZSA-N 0 1 306.369 3.205 1 30 DGEFMN N=C(NO)NN=Cc1c2ccccc2c(Cl)c2ccccc12 ZINC000005813468 181286295 /nfs/dbraw/zinc/28/62/95/181286295.db2.gz FCVGMMMRBFYCTL-OCKHKDLRSA-N 0 1 312.760 3.483 1 30 DGEFMN N#Cc1c(=O)[nH]c(NC2CCCCC2)nc1-c1ccc(F)cc1 ZINC000003649670 181043501 /nfs/dbraw/zinc/04/35/01/181043501.db2.gz HUDSMKLNIBYSTH-UHFFFAOYSA-N 0 1 312.348 3.192 1 30 DGEFMN Cc1cc(NN=Cc2cccc(O)c2)c2cc3c(cc2n1)OCO3 ZINC000043024352 183331089 /nfs/dbraw/zinc/33/10/89/183331089.db2.gz YTVXCIVOSUZFAN-DJKKODMXSA-N 0 1 321.336 3.424 1 30 DGEFMN COc1cccc(/C=C/C(=O)c2cc(NC(C)=O)ccc2O)c1 ZINC000058574936 184123076 /nfs/dbraw/zinc/12/30/76/184123076.db2.gz QCFHNSAWNREKOX-SOFGYWHQSA-N 0 1 311.337 3.255 1 30 DGEFMN C=C1CC[C@@H]2CCC3=C(C(=O)C(=C(C)C[C@H](O)C1)[C@H]3O)C2(C)C ZINC000136733795 196549907 /nfs/dbraw/zinc/54/99/07/196549907.db2.gz PYHGXJSOVZVBAF-AKYUUZAGSA-N 0 1 316.441 3.326 1 30 DGEFMN CC(C)C[C@@H](CC#N)N1CCN(Cc2ccccc2)CCC1=O ZINC000015937568 182025668 /nfs/dbraw/zinc/02/56/68/182025668.db2.gz ZERCZXVORUWRJW-GOSISDBHSA-N 0 1 313.445 3.049 3 30 DGEFMN N#Cc1cc(-c2nc(-c3ccnc(-c4ccccc4)c3)n[nH]2)ccn1 ZINC000039365988 183017061 /nfs/dbraw/zinc/01/70/61/183017061.db2.gz JBXVEZZSJJVQQM-UHFFFAOYSA-N 0 1 324.347 3.467 1 30 DGEFMN O=C1Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C(=O)N1O ZINC000040424205 183065321 /nfs/dbraw/zinc/06/53/21/183065321.db2.gz MSODGEXJJSNTQN-UHFFFAOYSA-N 0 1 321.254 3.287 1 30 DGEFMN N#Cc1ccc(-c2csc([C@H]3CN4CCC[C@@H]4CO3)n2)cc1 ZINC000317707172 231163085 /nfs/dbraw/zinc/16/30/85/231163085.db2.gz LIHIWNMAOJORRR-GDBMZVCRSA-N 0 1 311.410 3.217 1 30 DGEFMN CCc1ccc(NC2=C(Cl)C(=O)c3nc(C)[nH]c3C2=O)cc1 ZINC000040861900 183143699 /nfs/dbraw/zinc/14/36/99/183143699.db2.gz DGQMIBQTTABTLX-UHFFFAOYSA-N 0 1 315.760 3.222 1 30 DGEFMN CN1CCN(CC#CCn2c3ccccc3c3ccccc32)CC1 ZINC000019369072 182119911 /nfs/dbraw/zinc/11/99/11/182119911.db2.gz RYMXUUSZNQCDEU-UHFFFAOYSA-N 0 1 317.436 3.045 3 30 DGEFMN Cc1ccc(-c2nc(NCc3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000003649641 181043513 /nfs/dbraw/zinc/04/35/13/181043513.db2.gz WQQTWSGLAJDBTN-UHFFFAOYSA-N 0 1 316.364 3.229 1 30 DGEFMN CCOC(=O)[C@@H]1C(=O)C=C(Nc2cc(C)ccc2OC)C[C@@H]1C ZINC000040379416 183057948 /nfs/dbraw/zinc/05/79/48/183057948.db2.gz KEWOUSHSBPPVJJ-SJCJKPOMSA-N 0 1 317.385 3.088 1 30 DGEFMN CCC1S/C(=N/N=C(\C)CSc2ccc(C)cc2)NC1=O ZINC000064447655 184297764 /nfs/dbraw/zinc/29/77/64/184297764.db2.gz TVWLIYKTEKHJDD-HNEYUBDGSA-N 0 1 321.471 3.461 1 30 DGEFMN N#Cc1ccc(-c2csc([C@@H]3CN4CCC[C@H]4CO3)n2)cc1 ZINC000317707174 231163980 /nfs/dbraw/zinc/16/39/80/231163980.db2.gz LIHIWNMAOJORRR-HOCLYGCPSA-N 0 1 311.410 3.217 1 30 DGEFMN O=C1c2ccccc2C(=O)C1CC#CCN1CCCCCCC1 ZINC000103164338 185436322 /nfs/dbraw/zinc/43/63/22/185436322.db2.gz TZILWBYENAIVIR-UHFFFAOYSA-N 0 1 309.409 3.341 1 30 DGEFMN Cc1cc2c(n1-c1ccccc1)CCc1cc(C#N)c(=O)[nH]c1-2 ZINC000026668875 182449769 /nfs/dbraw/zinc/44/97/69/182449769.db2.gz IIMIDGLWGZKPTK-UHFFFAOYSA-N 0 1 301.349 3.111 1 30 DGEFMN Cc1cc(NN=Cc2ccncc2)c2cc3c(cc2n1)OCO3 ZINC000042921076 183318631 /nfs/dbraw/zinc/31/86/31/183318631.db2.gz LYQSKXRYHJDJHK-DJKKODMXSA-N 0 1 306.325 3.113 1 30 DGEFMN N#Cc1cc2ccc(NC(=O)[C@H](N)c3ccccc3)cc2s1 ZINC000096928988 185392240 /nfs/dbraw/zinc/39/22/40/185392240.db2.gz WNOIUYACHVOTBS-MRXNPFEDSA-N 0 1 307.378 3.411 1 30 DGEFMN CC(C)COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1C#N ZINC000003817570 181047218 /nfs/dbraw/zinc/04/72/18/181047218.db2.gz GMHOFAKYMWZDBN-UHFFFAOYSA-N 0 1 319.368 3.440 1 30 DGEFMN CC(C)COc1ccc(-c2nc(-c3ccncc3)n[nH]2)cc1C#N ZINC000003817570 181047222 /nfs/dbraw/zinc/04/72/22/181047222.db2.gz GMHOFAKYMWZDBN-UHFFFAOYSA-N 0 1 319.368 3.440 1 30 DGEFMN O=C1Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2C(=O)N1O ZINC000073198110 191291642 /nfs/dbraw/zinc/29/16/42/191291642.db2.gz BKSKXZSEXYDELD-UHFFFAOYSA-N 0 1 321.254 3.287 1 30 DGEFMN N#Cc1c(=O)[nH]c(NCc2ccccc2)nc1-c1ccc(F)cc1 ZINC000003649664 181043445 /nfs/dbraw/zinc/04/34/45/181043445.db2.gz HSBKNINAZIKDOL-UHFFFAOYSA-N 0 1 320.327 3.060 1 30 DGEFMN CCCCCCCCCCCCCCNC(=O)[C@@H](N)CO ZINC000043463109 183365270 /nfs/dbraw/zinc/36/52/70/183365270.db2.gz JMBPGLKXSPHDNV-INIZCTEOSA-N 0 1 300.487 3.123 1 30 DGEFMN O=C1Cc2ccc(-c3ccc(F)c(Cl)c3)cc2C(=O)N1O ZINC000073389674 191311313 /nfs/dbraw/zinc/31/13/13/191311313.db2.gz YUPHPGOQZMNKCP-UHFFFAOYSA-N 0 1 305.692 3.060 1 30 DGEFMN COc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1CN(C)C ZINC000040836334 183140394 /nfs/dbraw/zinc/14/03/94/183140394.db2.gz BOPGYZDMAGFGJF-MDZDMXLPSA-N 0 1 311.381 3.359 1 30 DGEFMN Cc1cc(NN=Cc2ccc(O)cc2)c2cc3c(cc2n1)OCO3 ZINC000043016881 183328499 /nfs/dbraw/zinc/32/84/99/183328499.db2.gz JTIDIKZUWBMIAV-DJKKODMXSA-N 0 1 321.336 3.424 1 30 DGEFMN Cc1c(O)ccc(/C(Cc2ccc3ccccc3n2)=N\O)c1O ZINC000018188627 257211717 /nfs/dbraw/zinc/21/17/17/257211717.db2.gz XBDDCKSTOLCWJB-SILNSSARSA-N 0 1 308.337 3.375 1 30 DGEFMN CCOc1ccc(/C=C/C(=O)c2ccc(N)cc2O)cc1OC ZINC000096914998 185391225 /nfs/dbraw/zinc/39/12/25/185391225.db2.gz PWTLCWAMVGUHJT-XBXARRHUSA-N 0 1 313.353 3.278 1 30 DGEFMN COc1ccc2nc(C)cc(NN=Cc3cc(C)ccc3O)c2c1 ZINC000004737346 181144419 /nfs/dbraw/zinc/14/44/19/181144419.db2.gz BQAVOAUHMCGBGY-RGVLZGJSSA-N 0 1 321.380 3.434 1 30 DGEFMN O=C(C=C(O)C=Cc1ccc(O)cc1)CCc1ccc(O)cc1 ZINC000095909820 560059323 /nfs/dbraw/zinc/05/93/23/560059323.db2.gz AWUBJLRYWHOLFW-WZUFQYTHSA-N 0 1 310.349 3.272 1 30 biogenic,in-vitro DGEFMN O=C(Oc1ccccc1)C1=C(O)CCn2c3ccccc3nc21 ZINC000100025029 193793069 /nfs/dbraw/zinc/79/30/69/193793069.db2.gz CUYBYMWUKFBNHW-FBMGVBCBSA-N 0 1 306.321 3.315 1 30 DGEFMN CCOc1ccc2c(c1)nc(C)cc2NN=Cc1ccccn1 ZINC000038889764 183011978 /nfs/dbraw/zinc/01/19/78/183011978.db2.gz RGQGYCYUKZIYQV-UDWIEESQSA-N 0 1 306.369 3.205 1 30 DGEFMN N#Cc1ccc(-c2csc([C@@H]3CN4CCC[C@@H]4CO3)n2)cc1 ZINC000317707176 434204421 /nfs/dbraw/zinc/20/44/21/434204421.db2.gz LIHIWNMAOJORRR-ZBFHGGJFSA-N 0 1 311.410 3.217 1 30 DGEFMN CCC1S/C(=N/N=C(\C)CSc2ccc(C)cc2)NC1=O ZINC000064447654 184297448 /nfs/dbraw/zinc/29/74/48/184297448.db2.gz TVWLIYKTEKHJDD-VVBXCHJUSA-N 0 1 321.471 3.461 1 30 DGEFMN C=C(C)CN1Cc2cccc3[nH]c(=O)n(c32)[C@H](c2ccccc2)C1 ZINC000005853594 181289660 /nfs/dbraw/zinc/28/96/60/181289660.db2.gz HELIGSDMBVIDJX-SFHVURJKSA-N 0 1 319.408 3.311 1 30 DGEFMN CCOC(=O)[C@H]1C(=O)C=C(Nc2cc(C)ccc2OC)C[C@@H]1C ZINC000040379415 183058034 /nfs/dbraw/zinc/05/80/34/183058034.db2.gz KEWOUSHSBPPVJJ-YVEFUNNKSA-N 0 1 317.385 3.088 1 30 DGEFMN CCOc1ccc2nc(C)cc(NN=Cc3ccncc3)c2c1 ZINC000064622122 184301841 /nfs/dbraw/zinc/30/18/41/184301841.db2.gz QOAKGWZCWGIWOO-NDENLUEZSA-N 0 1 306.369 3.205 1 30 DGEFMN COc1ccc2c(c1)nc(C)cc2NN=C(C)c1ccccn1 ZINC000064622112 184301722 /nfs/dbraw/zinc/30/17/22/184301722.db2.gz TUAUHRIKGDZJLN-BKUYFWCQSA-N 0 1 306.369 3.205 1 30 DGEFMN