smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccccc1O[C@@H]1CCOC1 ZINC000161032812 206324283 /nfs/dbraw/zinc/32/42/83/206324283.db2.gz ULVOTLGFLWUJLZ-GFCCVEGCSA-N 0 2 337.401 1.995 20 70 EDIDLN CCS(=O)(=O)c1cccc(S(=O)(=O)Nc2cc(C)ccn2)c1 ZINC000159592400 206253642 /nfs/dbraw/zinc/25/36/42/206253642.db2.gz FDFYIHGGVDNSJX-UHFFFAOYSA-N 0 2 340.426 1.984 20 70 EDIDLN Cn1cc(S(=O)(=O)Nc2nnc(C(F)F)s2)nc1Cl ZINC000160471715 206299612 /nfs/dbraw/zinc/29/96/12/206299612.db2.gz GRZHTYLXHZLKNC-UHFFFAOYSA-N 0 2 329.741 1.663 20 70 EDIDLN O=C(NCCc1cc2ccccc2[nH]1)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000159609044 441825122 /nfs/dbraw/zinc/82/51/22/441825122.db2.gz RRPLILJWZOWHBA-UHFFFAOYSA-N 0 2 349.350 1.065 20 70 EDIDLN CCS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cn2)c1 ZINC000159657427 529170566 /nfs/dbraw/zinc/17/05/66/529170566.db2.gz UHTGXCAKCITETI-UHFFFAOYSA-N 0 2 340.426 1.984 20 70 EDIDLN O=C(NS(=O)(=O)c1ccsc1)[C@H]1CCCN(C(=O)C2CC2)C1 ZINC000159695506 267494645 /nfs/dbraw/zinc/49/46/45/267494645.db2.gz DRXHOHNTGYZNHQ-NSHDSACASA-N 0 2 342.442 1.202 20 70 EDIDLN CCS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccnn2C)c1 ZINC000159551742 529170739 /nfs/dbraw/zinc/17/07/39/529170739.db2.gz FHWKUSUEJDJAKA-UHFFFAOYSA-N 0 2 329.403 1.015 20 70 EDIDLN O=S(=O)(C[C@H]1CCCCO1)Nc1ccn(CC(F)(F)F)n1 ZINC000160209010 225361659 /nfs/dbraw/zinc/36/16/59/225361659.db2.gz IESYLYOGDLNXCN-SECBINFHSA-N 0 2 327.328 1.756 20 70 EDIDLN O=C(NCC1(CCO)CCC1)C1=NN(c2ccc(F)cc2)CC1=O ZINC000160164650 302920605 /nfs/dbraw/zinc/92/06/05/302920605.db2.gz MNKZABPYDLZCJT-UHFFFAOYSA-N 0 2 333.363 2.000 20 70 EDIDLN CC(=O)N1CCc2ccc(S(=O)(=O)Nc3[nH]nc(C)c3C)cc21 ZINC000160475238 441886532 /nfs/dbraw/zinc/88/65/32/441886532.db2.gz DYVOPTFXODIQNV-UHFFFAOYSA-N 0 2 334.401 1.736 20 70 EDIDLN CC(=O)N1CCc2ccc(S(=O)(=O)Nc3n[nH]c(C)c3C)cc21 ZINC000160475238 441886537 /nfs/dbraw/zinc/88/65/37/441886537.db2.gz DYVOPTFXODIQNV-UHFFFAOYSA-N 0 2 334.401 1.736 20 70 EDIDLN N#Cc1ccc(NS(=O)(=O)c2ccccc2S(=O)(=O)F)cn1 ZINC000460094924 270014183 /nfs/dbraw/zinc/01/41/83/270014183.db2.gz NTNNUSHAXWYZKD-UHFFFAOYSA-N 0 2 341.345 1.412 20 70 EDIDLN Cc1n[nH]c(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1C ZINC000160488352 441888042 /nfs/dbraw/zinc/88/80/42/441888042.db2.gz YRJQWXODYBFRTG-UHFFFAOYSA-N 0 2 334.401 1.954 20 70 EDIDLN Cc1[nH]nc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1C ZINC000160488352 441888047 /nfs/dbraw/zinc/88/80/47/441888047.db2.gz YRJQWXODYBFRTG-UHFFFAOYSA-N 0 2 334.401 1.954 20 70 EDIDLN CCS(=O)(=O)c1cccc(S(=O)(=O)Nc2ncccc2C)c1 ZINC000159654856 529170690 /nfs/dbraw/zinc/17/06/90/529170690.db2.gz HIYWGCHFRRXJDQ-UHFFFAOYSA-N 0 2 340.426 1.984 20 70 EDIDLN CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2nncs2)cc1 ZINC000160566848 441897499 /nfs/dbraw/zinc/89/74/99/441897499.db2.gz LRGHPRWTVJOSRI-UHFFFAOYSA-N 0 2 340.430 1.821 20 70 EDIDLN COC[C@@H](O)CCNC(=O)C1=NN(c2ccc(C(C)C)cc2)CC1=O ZINC000161358739 441990322 /nfs/dbraw/zinc/99/03/22/441990322.db2.gz JSQBGVITTGOBCB-HNNXBMFYSA-N 0 2 347.415 1.829 20 70 EDIDLN Cc1cc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)nn1C ZINC000161509646 442006632 /nfs/dbraw/zinc/00/66/32/442006632.db2.gz OQTVWICFEHOODE-UHFFFAOYSA-N 0 2 343.430 1.241 20 70 EDIDLN Cc1nn(C)c(Cl)c1/C=C/C(=O)NS(=O)(=O)c1ccsc1 ZINC000159671240 318420092 /nfs/dbraw/zinc/42/00/92/318420092.db2.gz AIBGSIWTMNGSAC-ONEGZZNKSA-N 0 2 345.833 1.962 20 70 EDIDLN COc1ccc2nc(C3CC3)cc(C(=O)NCc3n[nH]c(=O)[nH]3)c2c1 ZINC000160117022 441860186 /nfs/dbraw/zinc/86/01/86/441860186.db2.gz LWOJIVAHDOWUQT-UHFFFAOYSA-N 0 2 339.355 1.462 20 70 EDIDLN CS(=O)(=O)CCN(C(=O)c1cc(F)cc(Cl)c1O)C1CC1 ZINC000159981417 441853082 /nfs/dbraw/zinc/85/30/82/441853082.db2.gz QKULOEAYJZVYDJ-UHFFFAOYSA-N 0 2 335.784 1.834 20 70 EDIDLN NC(=O)c1ccc(S(=O)(=O)Nc2ccn(CC(F)(F)F)n2)cc1 ZINC000160233555 441866005 /nfs/dbraw/zinc/86/60/05/441866005.db2.gz FZPNOISVPUNXML-UHFFFAOYSA-N 0 2 348.306 1.345 20 70 EDIDLN Cn1cc(N2CC[C@@H](ONC(=O)C(C)(C)c3ccccc3)C2=O)cn1 ZINC000160806080 441922548 /nfs/dbraw/zinc/92/25/48/441922548.db2.gz CWQQSDHXUKRIGE-OAHLLOKOSA-N 0 2 342.399 1.551 20 70 EDIDLN O=C(C[NH+]1CCN(Cc2ccncc2)CC1)[N-]OCc1ccccc1 ZINC000161201741 441971201 /nfs/dbraw/zinc/97/12/01/441971201.db2.gz OKVKMTUFFRZVIJ-UHFFFAOYSA-N 0 2 340.427 1.447 20 70 EDIDLN CCS(=O)(=O)c1cccc(S(=O)(=O)Nc2cccc(C)n2)c1 ZINC000159656813 529170461 /nfs/dbraw/zinc/17/04/61/529170461.db2.gz FPRHOWUQPAKHSC-UHFFFAOYSA-N 0 2 340.426 1.984 20 70 EDIDLN O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1noc2c1CCCCC2 ZINC000160918707 206318265 /nfs/dbraw/zinc/31/82/65/206318265.db2.gz BSMFCYMSHPBXSI-UHFFFAOYSA-N 0 2 346.387 1.843 20 70 EDIDLN CN(Cc1nc(=O)c2sccc2[nH]1)c1nccn(C2CC2)c1=O ZINC000160606065 441900508 /nfs/dbraw/zinc/90/05/08/441900508.db2.gz NIHDTXIKIKCPCA-UHFFFAOYSA-N 0 2 329.385 1.513 20 70 EDIDLN CC(C)c1cc(NS(=O)(=O)c2cccc(S(C)(=O)=O)c2)[nH]n1 ZINC000160648956 441906028 /nfs/dbraw/zinc/90/60/28/441906028.db2.gz NKCNCSBDNNCOEC-UHFFFAOYSA-N 0 2 343.430 1.737 20 70 EDIDLN O=C(NCc1ccc(Oc2cccc(F)c2)nc1)c1nc(=O)[nH][nH]1 ZINC000160294029 302921593 /nfs/dbraw/zinc/92/15/93/302921593.db2.gz ILUNUWFDORRPGU-UHFFFAOYSA-N 0 2 329.291 1.354 20 70 EDIDLN CCCCn1ncc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1C ZINC000160180357 441863468 /nfs/dbraw/zinc/86/34/68/441863468.db2.gz MSGHNIBYHTZQIZ-UHFFFAOYSA-N 0 2 349.416 1.962 20 70 EDIDLN CC(=O)N1CCCc2ccc(S(=O)(=O)Nc3nncs3)cc21 ZINC000160585350 206304256 /nfs/dbraw/zinc/30/42/56/206304256.db2.gz RJSHPIJLLBEWCE-UHFFFAOYSA-N 0 2 338.414 1.638 20 70 EDIDLN Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccccc1O[C@H]1CCOC1 ZINC000161032960 206323917 /nfs/dbraw/zinc/32/39/17/206323917.db2.gz ULVOTLGFLWUJLZ-LBPRGKRZSA-N 0 2 337.401 1.995 20 70 EDIDLN CC(=O)[C@@H]1C[C@H](C(=O)NS(=O)(=O)c2cc(C)oc2C)C1(C)C ZINC000159640960 441825691 /nfs/dbraw/zinc/82/56/91/441825691.db2.gz HNVYQOZJYWIREA-NWDGAFQWSA-N 0 2 327.402 1.953 20 70 EDIDLN CC(C)c1cc(C(=O)NCc2n[nH]c(=O)[nH]2)nn1-c1ccccc1 ZINC000159893001 441845015 /nfs/dbraw/zinc/84/50/15/441845015.db2.gz OYFAOWKHAXBSBH-UHFFFAOYSA-N 0 2 326.360 1.337 20 70 EDIDLN CC(=O)NCCc1ccc(S(=O)(=O)Nc2[nH]nc(C)c2C)cc1 ZINC000160500339 540023571 /nfs/dbraw/zinc/02/35/71/540023571.db2.gz SJUVJESCSQFSDR-UHFFFAOYSA-N 0 2 336.417 1.506 20 70 EDIDLN CC(=O)NCCc1ccc(S(=O)(=O)Nc2n[nH]c(C)c2C)cc1 ZINC000160500339 540023576 /nfs/dbraw/zinc/02/35/76/540023576.db2.gz SJUVJESCSQFSDR-UHFFFAOYSA-N 0 2 336.417 1.506 20 70 EDIDLN CCn1cc(S(=O)(=O)Nc2ccccc2O[C@@H]2CCOC2)cn1 ZINC000161045855 206325243 /nfs/dbraw/zinc/32/52/43/206325243.db2.gz JDJQCSFIMPKGDO-GFCCVEGCSA-N 0 2 337.401 1.872 20 70 EDIDLN O=C(CN1CSCC1=O)NOCc1ccc(C(F)(F)F)cc1 ZINC000160639878 441904799 /nfs/dbraw/zinc/90/47/99/441904799.db2.gz XHLQXJKIDCOYDW-UHFFFAOYSA-N 0 2 334.319 1.786 20 70 EDIDLN COc1ccccc1-n1cc(S(=O)(=O)Nc2nncs2)cn1 ZINC000160585924 318422925 /nfs/dbraw/zinc/42/29/25/318422925.db2.gz ICVASXXZXRFCFC-UHFFFAOYSA-N 0 2 337.386 1.533 20 70 EDIDLN Cc1ccc(-c2n[nH]c(NC(=O)c3csc(-c4nc[nH]n4)n3)n2)o1 ZINC000160333768 441872390 /nfs/dbraw/zinc/87/23/90/441872390.db2.gz DJRRCZFLRCUNGC-UHFFFAOYSA-N 0 2 342.344 1.867 20 70 EDIDLN N#Cc1ccc(Cl)cc1NS(=O)(=O)CCCS(=O)(=O)F ZINC000460091723 269963940 /nfs/dbraw/zinc/96/39/40/269963940.db2.gz IEINXLMALQJAQO-UHFFFAOYSA-N 0 2 340.785 1.643 20 70 EDIDLN Cc1n[nH]c(NS(=O)(=O)c2ccc(S(C)(=O)=O)c(F)c2)c1C ZINC000160482522 441886595 /nfs/dbraw/zinc/88/65/95/441886595.db2.gz YWQBRKZFFCRUQL-UHFFFAOYSA-N 0 2 347.393 1.370 20 70 EDIDLN CCOCCCNC(=O)[C@@H](C)ONC(=O)C(C)(C)c1ccccc1 ZINC000160802858 441923082 /nfs/dbraw/zinc/92/30/82/441923082.db2.gz ORVOUELHZOYHSA-CQSZACIVSA-N 0 2 336.432 1.943 20 70 EDIDLN COC[C@@H](O)CCNC(=O)C1=NN(c2ccc(F)cc2C)CC1=O ZINC000161481878 302926825 /nfs/dbraw/zinc/92/68/25/302926825.db2.gz ZUTSETBARHQZEI-LBPRGKRZSA-N 0 2 337.351 1.153 20 70 EDIDLN COCc1nc(C)cc(N(C)Cc2nc(=O)c3sccc3[nH]2)n1 ZINC000160618223 441902506 /nfs/dbraw/zinc/90/25/06/441902506.db2.gz 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