smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN(c2ccc(CNC(=O)c3nc4ncccn4n3)cc2)CC1 ZINC000036618790 487801258 /nfs/dbraw/zinc/80/12/58/487801258.db2.gz UYFPKEFAGFCTQB-UHFFFAOYSA-N 0 1 351.414 0.806 40 10 FCCBMN O=C1NC(=O)C(=Cc2ccc(O)c(I)c2)C(=O)N1 ZINC000408963500 534784677 /nfs/dbraw/zinc/78/46/77/534784677.db2.gz ODLWXPLBMGZJQE-UHFFFAOYSA-N 0 1 358.091 0.746 40 10 FCCBMN NC(=O)c1ccc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000100987019 488494458 /nfs/dbraw/zinc/49/44/58/488494458.db2.gz SWGSNYQISNHHMF-MDWZMJQESA-N 0 1 354.322 0.953 40 10 FCCBMN CC1(C)CN(S(C)(=O)=O)C[C@@H]2CN(Cc3ccccc3O)CCN21 ZINC000253394170 488519822 /nfs/dbraw/zinc/51/98/22/488519822.db2.gz APDNLDSBRZZKAQ-HNNXBMFYSA-N 0 1 353.488 0.932 40 10 biogenic,in-vitro FCCBMN CCN(CC)c1cc2[nH]c(=O)[nH]c2cc1NC=C1C(=O)NC(=O)NC1=O ZINC000408531773 528291488 /nfs/dbraw/zinc/29/14/88/528291488.db2.gz LODJCJJSDWVSCI-UHFFFAOYSA-N 0 1 358.358 0.777 40 10 FCCBMN Cn1cnnc1Sc1ccc([N+](=O)[O-])cc1C=C1C(=O)NC(=O)NC1=O ZINC000059488633 229150468 /nfs/dbraw/zinc/15/04/68/229150468.db2.gz FKHGVRBIKVODRC-UHFFFAOYSA-N 0 1 374.338 0.624 40 10 FCCBMN COCCN1[C@@H]2CN(Cc3ccccc3O)C[C@@H]2OCCS1(=O)=O ZINC001534645875 1267266577 /nfs/dbraw/zinc/26/65/77/1267266577.db2.gz OSNJNGHKYKEYKQ-ZBFHGGJFSA-N 0 1 356.444 0.253 40 10 FCCBMN NC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1Cl ZINC000409224999 534333280 /nfs/dbraw/zinc/33/32/80/534333280.db2.gz NBHGMPNNPPCAFI-UHFFFAOYSA-N 0 1 358.137 0.607 40 10 FCCBMN C[C@H]1COC[C@H](C)N1c1ccc([N+](=O)[O-])cc1C=C1C(=O)NC(=O)NC1=O ZINC000059488772 229151089 /nfs/dbraw/zinc/15/10/89/229151089.db2.gz INFYAUGMNZHFMH-UWVGGRQHSA-N 0 1 374.353 0.958 40 10 FCCBMN C[C@@H]1COC[C@@H](C)N1c1ccc([N+](=O)[O-])cc1C=C1C(=O)NC(=O)NC1=O ZINC000059488773 229149965 /nfs/dbraw/zinc/14/99/65/229149965.db2.gz INFYAUGMNZHFMH-NXEZZACHSA-N 0 1 374.353 0.958 40 10 FCCBMN CCOc1ccc(N2C(=O)C(=CNNCCO)C(=O)NC2=S)cc1 ZINC000038177877 1245294563 /nfs/dbraw/zinc/29/45/63/1245294563.db2.gz ZNZIKEBDGKCFGJ-XFXZXTDPSA-N 0 1 350.400 0.644 40 10 FCCBMN NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000000876909 487469763 /nfs/dbraw/zinc/46/97/63/487469763.db2.gz ACFPAGDMPKRJAC-RIYZIHGNSA-N 0 1 369.333 0.806 40 10 FCCBMN CCOc1cc([N+](=O)[O-])cc(C=C2C(=O)NC(=S)N(C)C2=O)c1O ZINC000408914505 528336301 /nfs/dbraw/zinc/33/63/01/528336301.db2.gz YETGZVUVQLCKRA-WEVVVXLNSA-N 0 1 351.340 0.956 40 10 FCCBMN Cc1ccccc1N1C(=O)C(=CNCCN2CCOCC2)C(=O)NC1=S ZINC000102705245 1191118833 /nfs/dbraw/zinc/11/88/33/1191118833.db2.gz SPILQTIEQOCKAG-OWBHPGMISA-N 0 1 374.466 0.960 40 10 FCCBMN CN1C(=O)NC(=O)/C(=C\NN2C(=O)c3cccc4cccc(c43)C2=O)C1=O ZINC000408530566 530045666 /nfs/dbraw/zinc/04/56/66/530045666.db2.gz JFQIZMGVPOLYKL-XYOKQWHBSA-N 0 1 364.317 0.533 40 10 FCCBMN NC(=O)COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Br ZINC000409223633 534338636 /nfs/dbraw/zinc/33/86/36/534338636.db2.gz HJHNYMVNKGCGRC-UHFFFAOYSA-N 0 1 368.143 0.063 40 10 FCCBMN O=c1cc(O)n(-c2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)[nH]1 ZINC000006221787 229147298 /nfs/dbraw/zinc/14/72/98/229147298.db2.gz VOVJRXDBYMDUHO-UHFFFAOYSA-N 0 1 373.348 0.359 40 10 FCCBMN CCn1c2ccc(NC=C3C(=O)NC(=O)N(C)C3=O)cc2n(CC)c1=O ZINC000408534001 230013478 /nfs/dbraw/zinc/01/34/78/230013478.db2.gz ULLGHEPMXUZACI-PKNBQFBNSA-N 0 1 357.370 0.847 40 10 FCCBMN O=c1[nH]c2cc(NC=C3C(=O)NC(=O)NC3=O)c(N3CCCCC3)cc2[nH]1 ZINC000408531606 534784338 /nfs/dbraw/zinc/78/43/38/534784338.db2.gz OQKUBGWNSHRVJR-UHFFFAOYSA-N 0 1 370.369 0.921 40 10 FCCBMN Cn1cnnc1Sc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1[N+](=O)[O-] ZINC000059488518 229150808 /nfs/dbraw/zinc/15/08/08/229150808.db2.gz JWEBYKIDQDHVJK-UHFFFAOYSA-N 0 1 374.338 0.624 40 10 FCCBMN CN1C(=O)NC(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2N2CCCC2)C1=O ZINC000408527205 530045676 /nfs/dbraw/zinc/04/56/76/530045676.db2.gz CZPFSSPMVPXQCW-CMDGGOBGSA-N 0 1 370.369 0.873 40 10 FCCBMN COc1cc([N+](=O)[O-])cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1O ZINC000059139689 533132674 /nfs/dbraw/zinc/13/26/74/533132674.db2.gz HMMSXKLMNMGIMM-UHFFFAOYSA-N 0 1 351.340 0.908 40 10 FCCBMN C[C@@H]1COC[C@H](C)N1c1ccc([N+](=O)[O-])cc1C=C1C(=O)NC(=O)NC1=O ZINC000059488771 229151508 /nfs/dbraw/zinc/15/15/08/229151508.db2.gz INFYAUGMNZHFMH-AOOOYVTPSA-N 0 1 374.353 0.958 40 10 FCCBMN NC(=O)COc1ccc(Br)cc1C=C1C(=O)NC(=O)NC1=O ZINC000409226802 534337120 /nfs/dbraw/zinc/33/71/20/534337120.db2.gz VQYXIHLMDRTDFQ-UHFFFAOYSA-N 0 1 368.143 0.063 40 10 FCCBMN CCOc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc([N+](=O)[O-])c1O ZINC000408909585 528197246 /nfs/dbraw/zinc/19/72/46/528197246.db2.gz HFWLYCUNMYSUHB-XBXARRHUSA-N 0 1 351.340 0.956 40 10 FCCBMN NC(=O)c1ccc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000009265686 487523971 /nfs/dbraw/zinc/52/39/71/487523971.db2.gz SWGSNYQISNHHMF-JYRVWZFOSA-N 0 1 354.322 0.953 40 10 FCCBMN CCCCN1C(=O)C(=CNCCCN2CCOCC2)C(=O)NC1=S ZINC000102484279 1245302160 /nfs/dbraw/zinc/30/21/60/1245302160.db2.gz QOFYADVGKNHHPB-SEYXRHQNSA-N 0 1 354.476 0.637 40 10 FCCBMN