smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(CN[C@H](C)c2c(Cl)ccc(F)c2Cl)cnn1C ZINC000160401698 338549825 /nfs/dbraw/zinc/54/98/25/338549825.db2.gz NADBFGVVRMDFPF-MRVPVSSYSA-N 0 0 316.207 4.025 10 70 DIIERN Cc1noc(C)c1[C@H](C)Nc1ccnc2c(F)cc(F)cc12 ZINC000159479264 332618127 /nfs/dbraw/zinc/61/81/27/332618127.db2.gz BNGNUEGMSYNADN-QMMMGPOBSA-N 0 0 303.312 4.291 10 70 DIIERN CC(C)COc1ccc([C@H](C)NC(=O)CCc2ccoc2)cc1 ZINC000159900172 332723465 /nfs/dbraw/zinc/72/34/65/332723465.db2.gz DKQIYKRSHCJFHF-HNNXBMFYSA-N 0 0 315.413 4.124 10 70 DIIERN CSc1ccc(C(=O)N2CC=C(c3ccccc3F)CC2)o1 ZINC000159675972 525956537 /nfs/dbraw/zinc/95/65/37/525956537.db2.gz QYTRXQWBLQBXIA-UHFFFAOYSA-N 0 0 317.385 4.070 10 70 DIIERN CC1(C)C[C@H](NC(=O)c2cccc3[nH]ccc32)c2ccccc2O1 ZINC000159941295 332731519 /nfs/dbraw/zinc/73/15/19/332731519.db2.gz GRHDSVMEWRSWIM-KRWDZBQOSA-N 0 0 320.392 4.200 10 70 DIIERN CC(C)n1cc(CN[C@H](C)c2ccccc2Br)cn1 ZINC000218146904 340492363 /nfs/dbraw/zinc/49/23/63/340492363.db2.gz DYRYOTIEKYMSCF-GFCCVEGCSA-N 0 0 322.250 4.077 10 70 DIIERN CC(C)[C@@H](Sc1ccncc1)C(=O)N[C@H](C)c1ccccc1 ZINC000160030856 519801390 /nfs/dbraw/zinc/80/13/90/519801390.db2.gz XYJVRSGYMIVYBH-RHSMWYFYSA-N 0 0 314.454 4.076 10 70 DIIERN CCCn1nc(C)c(C(=O)N[C@@H](C)c2cccc(Cl)c2)c1C ZINC000161410086 521666389 /nfs/dbraw/zinc/66/63/89/521666389.db2.gz ZJNXLRPXDBISOR-NSHDSACASA-N 0 0 319.836 4.054 10 70 DIIERN Cc1occc1C(=O)N[C@@H](C)c1ccc(OCC(C)C)cc1 ZINC000159620956 332678780 /nfs/dbraw/zinc/67/87/80/332678780.db2.gz PASXUFVLFBQWGM-ZDUSSCGKSA-N 0 0 301.386 4.114 10 70 DIIERN CCS[C@@H]1CC[C@H](N(C)C(=O)N[C@@H](C)c2ccccc2C)C1 ZINC000161351379 337582374 /nfs/dbraw/zinc/58/23/74/337582374.db2.gz ZMOKBXVYKQSIPQ-HRCADAONSA-N 0 0 320.502 4.372 10 70 DIIERN CCCO[C@H]1CCCN(c2ccnc3c(F)cc(F)cc23)CC1 ZINC000159398145 520287154 /nfs/dbraw/zinc/28/71/54/520287154.db2.gz BCLKTUMNFYGWMT-AWEZNQCLSA-N 0 0 320.383 4.299 10 70 DIIERN Cn1cc([C@H]2CCCN2Cc2cc(Cl)ccc2Cl)cn1 ZINC000160524292 527317469 /nfs/dbraw/zinc/31/74/69/527317469.db2.gz ZJJOHTFAIFFZEM-OAHLLOKOSA-N 0 0 310.228 4.064 10 70 DIIERN C[C@@H]1CC[C@H](NC(=O)CCc2ccccc2O)c2ccccc21 ZINC000159476878 332139394 /nfs/dbraw/zinc/13/93/94/332139394.db2.gz MMFAQMHBNDXYBA-KDOFPFPSSA-N 0 0 309.409 4.080 10 70 DIIERN O=C(NCC1(Cc2ccccc2)CC1)N1CCC[C@@H]1c1ccco1 ZINC000160720294 338563102 /nfs/dbraw/zinc/56/31/02/338563102.db2.gz WZACAKQILLZNQB-QGZVFWFLSA-N 0 0 324.424 4.149 10 70 DIIERN CSCCCCC(=O)N[C@H](C)c1ccc(OCC(C)C)cc1 ZINC000159598900 332676854 /nfs/dbraw/zinc/67/68/54/332676854.db2.gz RTGHCZKLIBLPBQ-OAHLLOKOSA-N 0 0 323.502 4.432 10 70 DIIERN Cn1nccc1C1CCN(Cc2cc(Cl)ccc2Cl)CC1 ZINC000160067904 332755220 /nfs/dbraw/zinc/75/52/20/332755220.db2.gz MTMUHVKMEYAANG-UHFFFAOYSA-N 0 0 324.255 4.107 10 70 DIIERN Cc1occc1CN(C)C(=O)N[C@@H]1CC[C@@H](C)c2ccccc21 ZINC000160832196 333668325 /nfs/dbraw/zinc/66/83/25/333668325.db2.gz GMFVJZILHSBGSF-FZKQIMNGSA-N 0 0 312.413 4.368 10 70 DIIERN Fc1c(N[C@H]2CCO[C@H](C3CC3)C2)ccc2c(Cl)ccnc12 ZINC000160403200 334873065 /nfs/dbraw/zinc/87/30/65/334873065.db2.gz WZCJTNXLNASBHW-NHYWBVRUSA-N 0 0 320.795 4.397 10 70 DIIERN C[C@H]1CC[C@H](NC(=O)CCc2ccccc2O)c2ccccc21 ZINC000159477016 332139509 /nfs/dbraw/zinc/13/95/09/332139509.db2.gz MMFAQMHBNDXYBA-KSSFIOAISA-N 0 0 309.409 4.080 10 70 DIIERN Cc1noc(C)c1C[C@@H](C)Nc1ccnc2c(F)cc(F)cc12 ZINC000159569478 332621659 /nfs/dbraw/zinc/62/16/59/332621659.db2.gz INWCULRYGOHOLN-SECBINFHSA-N 0 0 317.339 4.161 10 70 DIIERN Cc1occc1CN(C)C(=O)N[C@H]1CC[C@H](C)c2ccccc21 ZINC000160832058 333668516 /nfs/dbraw/zinc/66/85/16/333668516.db2.gz GMFVJZILHSBGSF-UGSOOPFHSA-N 0 0 312.413 4.368 10 70 DIIERN CC(C)n1cc(CN[C@@H](C)c2ccccc2Br)cn1 ZINC000218147249 340492335 /nfs/dbraw/zinc/49/23/35/340492335.db2.gz DYRYOTIEKYMSCF-LBPRGKRZSA-N 0 0 322.250 4.077 10 70 DIIERN CC(C)=C(F)C(=O)N1CCC[C@H]1c1nc2ccccc2s1 ZINC000160139460 519389516 /nfs/dbraw/zinc/38/95/16/519389516.db2.gz PRWHTPBAPDJPHX-LBPRGKRZSA-N 0 0 304.390 4.223 10 70 DIIERN CCc1ccc([C@@H](C)NCc2noc(-c3ccsc3)n2)cc1 ZINC000160597073 524025868 /nfs/dbraw/zinc/02/58/68/524025868.db2.gz MKYLMAQOCKBIBN-GFCCVEGCSA-N 0 0 313.426 4.211 10 70 DIIERN Fc1cc(F)c2nccc(N[C@@H]3CCOC4(CCCC4)C3)c2c1 ZINC000160015684 334863257 /nfs/dbraw/zinc/86/32/57/334863257.db2.gz MUQKGQKJCDXJPO-CYBMUJFWSA-N 0 0 318.367 4.417 10 70 DIIERN CCS[C@@H]1CC[C@@H](N(C)C(=O)N[C@@H](C)c2ccccc2C)C1 ZINC000161351622 337582414 /nfs/dbraw/zinc/58/24/14/337582414.db2.gz ZMOKBXVYKQSIPQ-ARFHVFGLSA-N 0 0 320.502 4.372 10 70 DIIERN CCCO[C@@H]1CCCN(c2ccnc3c(F)cc(F)cc23)CC1 ZINC000159398007 520277111 /nfs/dbraw/zinc/27/71/11/520277111.db2.gz BCLKTUMNFYGWMT-CQSZACIVSA-N 0 0 320.383 4.299 10 70 DIIERN COC[C@H](Nc1ccnc2c(F)cc(F)cc12)c1ccc(C)o1 ZINC000159811130 522770814 /nfs/dbraw/zinc/77/08/14/522770814.db2.gz PAZTWQKLRFPROQ-HNNXBMFYSA-N 0 0 318.323 4.214 10 70 DIIERN C[C@H](C[C@@H](O)c1ccco1)Nc1ccnc2c(F)cc(F)cc12 ZINC000159961582 524618666 /nfs/dbraw/zinc/61/86/66/524618666.db2.gz YYRWOFWNZFPRBQ-MEBBXXQBSA-N 0 0 318.323 4.030 10 70 DIIERN CSCCCC(=O)N[C@H](C)c1ccc(OCC(C)C)cc1 ZINC000159651215 332683519 /nfs/dbraw/zinc/68/35/19/332683519.db2.gz YFZOHSGFVGGQMA-CQSZACIVSA-N 0 0 309.475 4.042 10 70 DIIERN CC(C)[C@@H](Sc1ccncc1)C(=O)N[C@@H](C)c1ccccc1 ZINC000160030666 519801449 /nfs/dbraw/zinc/80/14/49/519801449.db2.gz XYJVRSGYMIVYBH-WMLDXEAASA-N 0 0 314.454 4.076 10 70 DIIERN C[C@@H]1CC[C@@H](NC(=O)CCc2ccccc2O)c2ccccc21 ZINC000159477139 332139540 /nfs/dbraw/zinc/13/95/40/332139540.db2.gz MMFAQMHBNDXYBA-RDTXWAMCSA-N 0 0 309.409 4.080 10 70 DIIERN Cc1occc1CN(C)C(=O)N[C@H]1CC[C@@H](C)c2ccccc21 ZINC000160832294 333668297 /nfs/dbraw/zinc/66/82/97/333668297.db2.gz GMFVJZILHSBGSF-ACJLOTCBSA-N 0 0 312.413 4.368 10 70 DIIERN CCn1cc(C2CCN(Cc3c(F)cccc3Cl)CC2)cn1 ZINC000160465600 523356889 /nfs/dbraw/zinc/35/68/89/523356889.db2.gz PWORMAWEWJHURM-UHFFFAOYSA-N 0 0 321.827 4.075 10 70 DIIERN CC(C)[C@H](O)CC(=O)Nc1cccc(CSC2CCCC2)c1 ZINC000160716547 333480193 /nfs/dbraw/zinc/48/01/93/333480193.db2.gz CGSMIJMLNGCPRQ-QGZVFWFLSA-N 0 0 321.486 4.208 10 70 DIIERN Cc1noc(C)c1[C@@H](C)CNc1ccnc2c(F)cc(F)cc12 ZINC000160074880 334863429 /nfs/dbraw/zinc/86/34/29/334863429.db2.gz OPYNVTYOFFYXKW-VIFPVBQESA-N 0 0 317.339 4.333 10 70 DIIERN CSCCCC(=O)N[C@@H](C)c1ccc(OCC(C)C)cc1 ZINC000159651339 332683433 /nfs/dbraw/zinc/68/34/33/332683433.db2.gz YFZOHSGFVGGQMA-AWEZNQCLSA-N 0 0 309.475 4.042 10 70 DIIERN Cc1occc1CN(C)C(=O)N[C@@H]1CC[C@H](C)c2ccccc21 ZINC000160831916 333668419 /nfs/dbraw/zinc/66/84/19/333668419.db2.gz GMFVJZILHSBGSF-SCLBCKFNSA-N 0 0 312.413 4.368 10 70 DIIERN Cc1noc(C)c1[C@H](C)CNc1ccnc2c(F)cc(F)cc12 ZINC000160075018 334863506 /nfs/dbraw/zinc/86/35/06/334863506.db2.gz OPYNVTYOFFYXKW-SECBINFHSA-N 0 0 317.339 4.333 10 70 DIIERN Fc1c(N[C@@H]2CCO[C@@H](C3CC3)C2)ccc2c(Cl)ccnc12 ZINC000160403341 334873074 /nfs/dbraw/zinc/87/30/74/334873074.db2.gz WZCJTNXLNASBHW-IAQYHMDHSA-N 0 0 320.795 4.397 10 70 DIIERN CC(C)[C@H](Sc1ccncc1)C(=O)N[C@H](C)c1ccccc1 ZINC000160030783 519823966 /nfs/dbraw/zinc/82/39/66/519823966.db2.gz XYJVRSGYMIVYBH-PBHICJAKSA-N 0 0 314.454 4.076 10 70 DIIERN CC(C)[C@H](Sc1ccncc1)C(=O)N[C@@H](C)c1ccccc1 ZINC000160030529 519824030 /nfs/dbraw/zinc/82/40/30/519824030.db2.gz XYJVRSGYMIVYBH-YOEHRIQHSA-N 0 0 314.454 4.076 10 70 DIIERN C[C@H]1CC[C@@H](NC(=O)CCc2ccccc2O)c2ccccc21 ZINC000159477265 332139484 /nfs/dbraw/zinc/13/94/84/332139484.db2.gz MMFAQMHBNDXYBA-KBXCAEBGSA-N 0 0 309.409 4.080 10 70 DIIERN Fc1cc(F)c2nccc(N[C@H]3CCOC4(CCCC4)C3)c2c1 ZINC000160015833 334863206 /nfs/dbraw/zinc/86/32/06/334863206.db2.gz MUQKGQKJCDXJPO-ZDUSSCGKSA-N 0 0 318.367 4.417 10 70 DIIERN O=C(NCC1(Cc2ccccc2)CC1)N1CCC[C@H]1c1ccco1 ZINC000160720421 338563129 /nfs/dbraw/zinc/56/31/29/338563129.db2.gz WZACAKQILLZNQB-KRWDZBQOSA-N 0 0 324.424 4.149 10 70 DIIERN CCc1ccc([C@H](C)NCc2noc(-c3ccsc3)n2)cc1 ZINC000160597172 524046826 /nfs/dbraw/zinc/04/68/26/524046826.db2.gz MKYLMAQOCKBIBN-LBPRGKRZSA-N 0 0 313.426 4.211 10 70 DIIERN CCCc1nc(C(=O)N(Cc2ccc(C)s2)C2CC2)cs1 ZINC000217764215 563714094 /nfs/dbraw/zinc/71/40/94/563714094.db2.gz DVCODDGPRPMCCK-UHFFFAOYSA-N 0 0 320.483 4.270 10 70 DIIERN