smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCC#Cc1cccc([C@@H](O)[C@@H](N)CO)n1 ZINC000043278900 183350193 /nfs/dbraw/zinc/35/01/93/183350193.db2.gz DITGDUIXBJWUQK-WMZOPIPTSA-N 0 3 304.434 2.537 1 30 DFEFHN CSC(SC)=C(C(=O)c1cccc(Cl)c1)[C@H](N)O ZINC000086861270 525292556 /nfs/dbraw/zinc/29/25/56/525292556.db2.gz SHMUWQQTQPBJIH-LLVKDONJSA-N 0 3 303.836 2.737 2 30 DFEFHN N=C(N)NN=Cc1ccccc1OCc1ccccc1Cl ZINC000035731296 526818265 /nfs/dbraw/zinc/81/82/65/526818265.db2.gz FHFNQFCQKKPWKZ-OCKHKDLRSA-N 0 3 302.765 2.736 1 30 DFEFHN Brc1ccccc1/C=N/O[C@H]1CN2CCC1CC2 ZINC000095588523 185381889 /nfs/dbraw/zinc/38/18/89/185381889.db2.gz OOPHBZIKDCXWIW-FSEGOYHTSA-N 0 3 309.207 2.894 1 30 DFEFHN CN[C@H](C)C#Cc1ccc2c(c1)oc1cccc(OC)c1c2=O ZINC000015933833 182025266 /nfs/dbraw/zinc/02/52/66/182025266.db2.gz HCIKQUQYECOARC-GFCCVEGCSA-N 0 3 307.349 2.914 3 30 DFEFHN CSC(SC)=C(C(=O)c1ccc(Cl)cc1)[C@@H](N)O ZINC000086861283 525293659 /nfs/dbraw/zinc/29/36/59/525293659.db2.gz YINGNBUTCMKIPG-NSHDSACASA-N 0 3 303.836 2.737 2 30 DFEFHN Brc1cccc(/C=N/O[C@@H]2CN3CCC2CC3)c1 ZINC000095588635 185382156 /nfs/dbraw/zinc/38/21/56/185382156.db2.gz MLMSZKRUVUESJE-BRYYZUPOSA-N 0 3 309.207 2.894 1 30 DFEFHN N#CC(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1 ZINC000005615268 181264223 /nfs/dbraw/zinc/26/42/23/181264223.db2.gz KZKUPVQCTSCTJZ-GFCCVEGCSA-N 0 3 306.281 2.961 2 30 DFEFHN CC(C)(/C=C/c1ccccc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N ZINC000040379408 183058081 /nfs/dbraw/zinc/05/80/81/183058081.db2.gz JZWXYRUNYYLGNI-FHQWLQQXSA-N 0 3 315.392 2.531 1 30 DFEFHN O=C(/C=C/c1ccc(CNCc2c[nH]c3ccccc23)cc1)NO ZINC000013528192 581101775 /nfs/dbraw/zinc/10/17/75/581101775.db2.gz OCSBZWARGZLLJL-MDZDMXLPSA-N 0 3 321.380 2.976 1 30 DFEFHN CCCCCCCCCC[C@@H](N)C(=O)N([O-])CC[N+](C)(C)C ZINC000064573342 184299970 /nfs/dbraw/zinc/29/99/70/184299970.db2.gz JYYYLPXRCDMONG-MRXNPFEDSA-N 0 3 316.510 2.769 1 30 DFEFHN CCOP(=O)(OCC)C1(C#N)SCC(N(C)C)CS1 ZINC000039612623 183021213 /nfs/dbraw/zinc/02/12/13/183021213.db2.gz QITNMZDOCCPRMW-UHFFFAOYSA-N 0 3 324.408 2.840 1 30 DFEFHN CSC(SC)=C(C(=O)c1cccc(Cl)c1)[C@@H](N)O ZINC000086861269 525293436 /nfs/dbraw/zinc/29/34/36/525293436.db2.gz SHMUWQQTQPBJIH-NSHDSACASA-N 0 3 303.836 2.737 2 30 DFEFHN CC(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1 ZINC000003956077 181059072 /nfs/dbraw/zinc/05/90/72/181059072.db2.gz HWVDIOQBXQLDKB-UHFFFAOYSA-N 0 3 311.429 2.783 1 30 DFEFHN CCCCCCCCCCCCNC(=O)[C@@H](N)CCC(N)=O ZINC000043328161 183354905 /nfs/dbraw/zinc/35/49/05/183354905.db2.gz SORJFUAWIMPICZ-HNNXBMFYSA-N 0 3 313.486 2.616 1 30 DFEFHN O=C(/C=C/c1ccc(CNCc2cc3ccccc3[nH]2)cc1)NO ZINC000013528175 581101786 /nfs/dbraw/zinc/10/17/86/581101786.db2.gz SSTBBHZVXHZXTP-MDZDMXLPSA-N 0 3 321.380 2.976 1 30 DFEFHN C/C(COc1ccccc1)=N\N=C1/NC(=O)C(C(C)C)S1 ZINC000095577646 185380802 /nfs/dbraw/zinc/38/08/02/185380802.db2.gz WSJNAIFCTFECMM-VVBXCHJUSA-N 0 3 305.403 2.685 1 30 DFEFHN COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccccc1)N2CC#CCF ZINC000073199396 191291994 /nfs/dbraw/zinc/29/19/94/191291994.db2.gz FKGRGXGPHJMAIR-MLHJIOFPSA-N 0 3 315.388 2.769 1 30 DFEFHN CNCc1n[nH]c2cccc(Oc3cc(C#N)cc(C#N)c3)c21 ZINC000040914788 183148341 /nfs/dbraw/zinc/14/83/41/183148341.db2.gz GRLLIRKDPSDACJ-UHFFFAOYSA-N 0 3 303.325 2.818 1 30 DFEFHN CCCCCNC(=N)NN=Cc1c[nH]c2ccc(C(C)=O)cc12 ZINC000035565254 520177009 /nfs/dbraw/zinc/17/70/09/520177009.db2.gz PBQAKQBNHMKDDE-SRZZPIQSSA-N 0 3 313.405 2.799 2 30 DFEFHN C=C(C)C[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1O ZINC000195137891 201346497 /nfs/dbraw/zinc/34/64/97/201346497.db2.gz YVWYQSWHQOIBTK-DJIMGWMZSA-N 0 3 317.429 2.950 1 30 DFEFHN C/C(COc1ccccc1)=N\N=C1/NC(=O)C(C(C)C)S1 ZINC000095577647 185380764 /nfs/dbraw/zinc/38/07/64/185380764.db2.gz WSJNAIFCTFECMM-HNEYUBDGSA-N 0 3 305.403 2.685 1 30 DFEFHN Brc1ccccc1/C=N/O[C@@H]1CN2CCC1CC2 ZINC000095588522 185381956 /nfs/dbraw/zinc/38/19/56/185381956.db2.gz OOPHBZIKDCXWIW-BRYYZUPOSA-N 0 3 309.207 2.894 1 30 DFEFHN C=C(C)C[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1O ZINC000195137909 201346061 /nfs/dbraw/zinc/34/60/61/201346061.db2.gz YVWYQSWHQOIBTK-USXIJHARSA-N 0 3 317.429 2.950 1 30 DFEFHN C=C[C@]12CN(C)[C@@H]3C[C@]14c1ccccc1N[C@H]4[C@@H]1C[C@H]2[C@H]3CO1 ZINC000070454050 560048807 /nfs/dbraw/zinc/04/88/07/560048807.db2.gz CNWSBBUAKGYFRY-STXAGSQYSA-N 0 3 308.425 2.644 1 30 biogenic,in-vitro DFEFHN CN(C)c1ccc2nc(CCCCCCC(=O)NO)[nH]c2c1 ZINC000096914761 185391148 /nfs/dbraw/zinc/39/11/48/185391148.db2.gz GUBSRZLADIYCGI-UHFFFAOYSA-N 0 3 304.394 2.627 1 30 DFEFHN CN[C@@H](C)C#Cc1ccc2oc3cccc(OC)c3c(=O)c2c1 ZINC000015934054 182025464 /nfs/dbraw/zinc/02/54/64/182025464.db2.gz SXIXYPDTTJTKQP-LBPRGKRZSA-N 0 3 307.349 2.914 3 30 DFEFHN CCCCCCCCCC[C@H](N)C(=O)N([O-])CC[N+](C)(C)C ZINC000064573341 184300255 /nfs/dbraw/zinc/30/02/55/184300255.db2.gz JYYYLPXRCDMONG-INIZCTEOSA-N 0 3 316.510 2.769 1 30 DFEFHN CSC(SC)=C(C(=O)c1ccc(Cl)cc1)[C@H](N)O ZINC000086861284 525293716 /nfs/dbraw/zinc/29/37/16/525293716.db2.gz YINGNBUTCMKIPG-LLVKDONJSA-N 0 3 303.836 2.737 2 30 DFEFHN Brc1cccc(/C=N/O[C@H]2CN3CCC2CC3)c1 ZINC000095588636 185382174 /nfs/dbraw/zinc/38/21/74/185382174.db2.gz MLMSZKRUVUESJE-FSEGOYHTSA-N 0 3 309.207 2.894 1 30 DFEFHN CN[C@H](C)C#Cc1ccc2oc3cccc(OC)c3c(=O)c2c1 ZINC000015934055 182025158 /nfs/dbraw/zinc/02/51/58/182025158.db2.gz SXIXYPDTTJTKQP-GFCCVEGCSA-N 0 3 307.349 2.914 3 30 DFEFHN CN[C@@H](C)C#Cc1ccc2c(c1)oc1cccc(OC)c1c2=O ZINC000015933832 182025098 /nfs/dbraw/zinc/02/50/98/182025098.db2.gz HCIKQUQYECOARC-LBPRGKRZSA-N 0 3 307.349 2.914 3 30 DFEFHN N=C(N)NN=Cc1cccc(F)c1OCc1ccc(Cl)cc1 ZINC000028888719 182544285 /nfs/dbraw/zinc/54/42/85/182544285.db2.gz AYUTVIVIEVCEQQ-DNTJNYDQSA-N 0 3 320.755 2.875 1 30 DFEFHN CCCCCCCN1CCc2c(ccc3[nH]c(=O)c(=O)[nH]c32)C1 ZINC000043362142 183357044 /nfs/dbraw/zinc/35/70/44/183357044.db2.gz KDSLKQNSHOVUMN-UHFFFAOYSA-N 0 3 315.417 2.545 1 30 DFEFHN