smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C(=NNc1nccc2sc(-c3ccccc3)cc21)c1cccnc1 ZINC000045314574 213725214 /nfs/dbraw/zinc/72/52/14/213725214.db2.gz LRWWSNFTANQPQU-LPYMAVHISA-N 0 1 330.416 4.804 1 30 EJEFMN COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C ZINC000005158961 291013035 /nfs/dbraw/zinc/01/30/35/291013035.db2.gz XDKYBPGIBVMHHB-KPKJPENVSA-N 0 1 338.403 4.511 3 30 biogenic,in-vitro EJEFMN Cc1ccc2cc(C=NNc3nc4ccccc4[nH]3)c(Cl)nc2c1 ZINC000050647973 214063638 /nfs/dbraw/zinc/06/36/38/214063638.db2.gz ZKRUMXFCCXBUME-JMIUGGIZSA-N 0 1 335.798 4.519 1 30 EJEFMN COc1cccc(/C=C/C(=O)c2ccccc2O)c1-c1ccc(O)cc1 ZINC000103272690 219279805 /nfs/dbraw/zinc/27/98/05/219279805.db2.gz AMWZAKGPXAYYJI-SDNWHVSQSA-N 0 1 346.382 4.670 1 30 EJEFMN COc1ccc(C=NNc2c3ccccc3nc3c2CCCC3)cc1 ZINC000029135552 202181231 /nfs/dbraw/zinc/18/12/31/202181231.db2.gz GFCBUUVDZZVXIM-HYARGMPZSA-N 0 1 331.419 4.568 1 30 EJEFMN CCCC[C@@]12Cc3c(ccc4[nH]nnc43)C1=C(c1ccco1)C(=O)CC2 ZINC000034043325 581094529 /nfs/dbraw/zinc/09/45/29/581094529.db2.gz AYXPBYVGQSZELF-OAQYLSRUSA-N 0 1 347.418 4.557 1 30 EJEFMN O=c1[nH][nH]c(-c2ccccc2)c1C=Nc1ccc(C(F)(F)F)cc1 ZINC000101674904 219155168 /nfs/dbraw/zinc/15/51/68/219155168.db2.gz XQAIXLLSPGQYNJ-UFFVCSGVSA-N 0 1 331.297 4.552 1 30 EJEFMN N#Cc1c(=O)[nH]c(SCc2ccccc2)c2c1-c1ccccc1CC2 ZINC000073160355 216358354 /nfs/dbraw/zinc/35/83/54/216358354.db2.gz QVUNFYOXAPUVEZ-UHFFFAOYSA-N 0 1 344.439 4.717 1 30 EJEFMN CCCCCCCCCCCCCC[NH2+]CCC[P@](=O)([O-])O ZINC000036178324 213075466 /nfs/dbraw/zinc/07/54/66/213075466.db2.gz ROTPOJPBVJTWLI-UHFFFAOYSA-N 0 1 335.469 4.845 1 30 in-vivo EJEFMN C(=NN=c1[nH]c2ccccc2[nH]1)c1cccc(Oc2ccccc2)c1 ZINC000031939404 202214244 /nfs/dbraw/zinc/21/42/44/202214244.db2.gz GVCOZZLGDAWONE-STZFKDTASA-N 0 1 328.375 4.801 1 30 EJEFMN CCC(N=Nc1ccnc2cc(Cl)ccc12)c1ccc(O)cc1 ZINC000073010429 203254069 /nfs/dbraw/zinc/25/40/69/203254069.db2.gz WOZNDRYNJWTXRL-PGMHBOJBSA-N 0 1 325.799 4.820 1 30 EJEFMN CC1=C(O)[C@](C)(Cc2ccc(-c3ccc(F)cc3)cc2)SC1=O ZINC000101127832 219117189 /nfs/dbraw/zinc/11/71/89/219117189.db2.gz YJNXXGGUQLYOBB-IBGZPJMESA-N 0 1 328.408 4.899 1 30 EJEFMN Cc1cc(O)c(C(C)C)cc1-c1cc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000103286985 219284023 /nfs/dbraw/zinc/28/40/23/219284023.db2.gz DHKKXNUIFLYBKO-UHFFFAOYSA-N 0 1 344.414 4.718 1 30 EJEFMN CCCCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)cc2CC1 ZINC000085630825 291011342 /nfs/dbraw/zinc/01/13/42/291011342.db2.gz DLHRPZGMAJKFSJ-UHFFFAOYSA-N 0 1 344.451 4.619 1 30 biogenic,in-vitro EJEFMN CCCC[C@]12Cc3c(ccc4[nH]nnc43)C1=C(c1ccco1)C(=O)CC2 ZINC000034043324 581094568 /nfs/dbraw/zinc/09/45/68/581094568.db2.gz AYXPBYVGQSZELF-NRFANRHFSA-N 0 1 347.418 4.557 1 30 EJEFMN CCC(N=Nc1ccnc2cc(Cl)ccc12)c1ccc(O)cc1 ZINC000020929254 212189507 /nfs/dbraw/zinc/18/95/07/212189507.db2.gz WOZNDRYNJWTXRL-LTGZKZEYSA-N 0 1 325.799 4.820 1 30 EJEFMN C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@@]2(CCC1CCCC1)[C@H](N)C=O ZINC000085544975 291010186 /nfs/dbraw/zinc/01/01/86/291010186.db2.gz XHXICMNCLDMENI-YWOYSKAPSA-N 0 1 329.528 4.728 1 30 biogenic,in-vitro EJEFMN CCCCCCCCNc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1 ZINC000003649644 210072477 /nfs/dbraw/zinc/07/24/77/210072477.db2.gz CNDWTXKCQBNRDQ-UHFFFAOYSA-N 0 1 338.455 4.802 1 30 EJEFMN CCCCCCCCNc1nc(-c2ccc(F)cc2)c(C#N)c(=O)[nH]1 ZINC000003649667 210071824 /nfs/dbraw/zinc/07/18/24/210071824.db2.gz PKKHECMOCRWNFC-UHFFFAOYSA-N 0 1 342.418 4.632 1 30 EJEFMN CON=C1[C@H](C)[C@@H](c2cccc(F)c2)N[C@@H](c2cccc(F)c2)[C@@H]1C ZINC000073196741 203259872 /nfs/dbraw/zinc/25/98/72/203259872.db2.gz SRTYIJAODZICQH-VUIMYGBESA-N 0 1 344.405 4.625 1 30 EJEFMN CC1=C(O)[C@@](C)(Cc2ccc(-c3ccc(F)cc3)cc2)SC1=O ZINC000101127829 219117224 /nfs/dbraw/zinc/11/72/24/219117224.db2.gz YJNXXGGUQLYOBB-LJQANCHMSA-N 0 1 328.408 4.899 1 30 EJEFMN O=C(C=Cc1ccc(O)cc1)C1CCCC(=Cc2ccc(O)cc2)C1=O ZINC000101124710 204001394 /nfs/dbraw/zinc/00/13/94/204001394.db2.gz ANRKHLSALNIQSZ-LAJWUWDBSA-N 0 1 348.398 4.760 1 30 EJEFMN ON=Cc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)cc1 ZINC000028564088 581096396 /nfs/dbraw/zinc/09/63/96/581096396.db2.gz SNRTVQGDEVGTKE-OEAKJJBVSA-N 0 1 340.386 4.614 1 30 EJEFMN