smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Br)cc1S(=O)(=O)[N-][C@@H]1CCN(C)C1=O ZINC000160463491 488791593 /nfs/dbraw/zinc/79/15/93/488791593.db2.gz PHIQNLYFYLRYIQ-SECBINFHSA-N -1 3 363.233 0.967 20 70 FCIDHM COCCN(C)S(=O)(=O)[N-]C[C@](O)(c1ccccc1)C(F)(F)F ZINC000160879225 488794299 /nfs/dbraw/zinc/79/42/99/488794299.db2.gz NRZPPDYKINBGHM-LBPRGKRZSA-N -1 3 356.366 0.849 20 70 FCIDHM C[C@@H]1C[C@H](C)CCN(S(=O)(=O)c2cnc3c(c2)c(=O)[n-]c(=O)n3C)C1 ZINC000159706857 488786635 /nfs/dbraw/zinc/78/66/35/488786635.db2.gz WQRCZRFMSVKJPX-GHMZBOCLSA-N -1 3 366.443 0.679 20 70 FCIDHM Cc1nc(C)c(CC(=O)N(C)CC(C)(C)CN2CCOCC2)c(=O)[n-]1 ZINC000159692181 488786972 /nfs/dbraw/zinc/78/69/72/488786972.db2.gz YDFUTAGHWGHXIC-UHFFFAOYSA-N -1 3 350.463 0.746 20 70 FCIDHM Cn1cnc(S(=O)(=O)[N-]CC(=O)N[C@@H]2CCCc3sccc32)c1 ZINC000160096363 488789605 /nfs/dbraw/zinc/78/96/05/488789605.db2.gz MZWSJEWHOMSIII-LLVKDONJSA-N -1 3 354.457 0.954 20 70 FCIDHM Cc1nc(S(=O)(=O)[N-]C[C@H](O)COc2ccc(F)c(F)c2)cn1C ZINC000161286537 488795791 /nfs/dbraw/zinc/79/57/91/488795791.db2.gz PVMZLPNAEUHPAM-JTQLQIEISA-N -1 3 361.370 0.725 20 70 FCIDHM Cc1oc2[n-]c(=O)n(-c3ccccc3)c(=O)c2c1C(=O)NC[C@@H](C)CO ZINC000159612204 208821459 /nfs/dbraw/zinc/82/14/59/208821459.db2.gz HYRXUZOCMOOQOR-SNVBAGLBSA-N -1 3 357.366 0.939 20 70 FCIDHM Cn1cc(S(=O)(=O)[N-]C[C@@H](O)COc2ccc(F)cc2)nc1Cl ZINC000159969586 488788481 /nfs/dbraw/zinc/78/84/81/488788481.db2.gz QNWMSEPBDXQNQJ-SNVBAGLBSA-N -1 3 363.798 0.931 20 70 FCIDHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159800320 488787502 /nfs/dbraw/zinc/78/75/02/488787502.db2.gz PUMRCIDEXLLCSP-RTXFEEFZSA-N -1 3 356.448 0.311 20 70 FCIDHM Nc1c(=O)[n-]c(=O)[nH]c1C(=O)NCCCOc1ccc2ccccc2c1 ZINC000160714542 488793250 /nfs/dbraw/zinc/79/32/50/488793250.db2.gz WRFPRDCXSXKYLN-UHFFFAOYSA-N -1 3 354.366 0.998 20 70 FCIDHM Cn1[n-]c(=O)c2c1nc(C1CC1)cc2C(=O)NC[C@@H](O)CN1CCCCC1 ZINC000160691873 534664599 /nfs/dbraw/zinc/66/45/99/534664599.db2.gz SWTMGYASKOYKKP-CYBMUJFWSA-N -1 3 373.457 0.716 20 70 FCIDHM O=S(=O)([N-]C[C@](O)(c1ccccc1)C(F)(F)F)N1CCOCC1 ZINC000160891356 488794164 /nfs/dbraw/zinc/79/41/64/488794164.db2.gz TZSBBQRVJUCJMH-LBPRGKRZSA-N -1 3 354.350 0.603 20 70 FCIDHM Cn1cnc(S(=O)(=O)[N-]CC(=O)N[C@H]2CCCc3sccc32)c1 ZINC000160096491 488789502 /nfs/dbraw/zinc/78/95/02/488789502.db2.gz MZWSJEWHOMSIII-NSHDSACASA-N -1 3 354.457 0.954 20 70 FCIDHM CCn1c(=O)[n-]c(=O)c2c(C(=O)NC[C@H](C)CCO)cc(C(C)C)nc21 ZINC000161070481 488794470 /nfs/dbraw/zinc/79/44/70/488794470.db2.gz BQXVMPHZSYENTC-LLVKDONJSA-N -1 3 362.430 0.976 20 70 FCIDHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159800190 488787384 /nfs/dbraw/zinc/78/73/84/488787384.db2.gz PUMRCIDEXLLCSP-WCFLWFBJSA-N -1 3 356.448 0.311 20 70 FCIDHM Cc1ccc(-c2nnc(NC(=O)CN(C)[C@@H]3CCS(=O)(=O)C3)[n-]2)o1 ZINC000160251022 488790494 /nfs/dbraw/zinc/79/04/94/488790494.db2.gz GCRHRIUXNCZKNM-SNVBAGLBSA-N -1 3 353.404 0.431 20 70 FCIDHM Cc1ccc(-c2n[n-]c(NC(=O)CN(C)[C@@H]3CCS(=O)(=O)C3)n2)o1 ZINC000160251022 488790495 /nfs/dbraw/zinc/79/04/95/488790495.db2.gz GCRHRIUXNCZKNM-SNVBAGLBSA-N -1 3 353.404 0.431 20 70 FCIDHM Cc1ccc(-c2nc(NC(=O)CN(C)[C@@H]3CCS(=O)(=O)C3)n[n-]2)o1 ZINC000160251022 488790496 /nfs/dbraw/zinc/79/04/96/488790496.db2.gz GCRHRIUXNCZKNM-SNVBAGLBSA-N -1 3 353.404 0.431 20 70 FCIDHM Cc1cccc(Cn2[n-]cc/c2=N/C(=O)CN(C)CC(C)(CO)CO)c1 ZINC000159531276 488785843 /nfs/dbraw/zinc/78/58/43/488785843.db2.gz IWZHMVGPMWXULZ-FXBPSFAMSA-N -1 3 360.458 0.523 20 70 FCIDHM O=C(C[N-]S(=O)(=O)c1cccs1)N[C@H]1c2ccccc2C[C@@H]1O ZINC000159872026 488787750 /nfs/dbraw/zinc/78/77/50/488787750.db2.gz PEEXQLFEJVUZED-WFASDCNBSA-N -1 3 352.437 0.801 20 70 FCIDHM Cc1nc(C(C)(C)C)[n-]c(=O)c1C(=O)NC[C@@H](O)CN1CCCCC1 ZINC000159911484 488788598 /nfs/dbraw/zinc/78/85/98/488788598.db2.gz LOTKOYCVAHOFGA-CYBMUJFWSA-N -1 3 350.463 0.952 20 70 FCIDHM CCc1cc(=O)[n-]c(CN2CCN(c3ncnc4c3cnn4C)CC2)n1 ZINC000160635048 488792887 /nfs/dbraw/zinc/79/28/87/488792887.db2.gz NEDXDGMNDUYZAB-UHFFFAOYSA-N -1 3 354.418 0.744 20 70 FCIDHM Cc1ccc(-c2nnc(NC(=O)CN(C)[C@H]3CCS(=O)(=O)C3)[n-]2)o1 ZINC000160251182 488790541 /nfs/dbraw/zinc/79/05/41/488790541.db2.gz GCRHRIUXNCZKNM-JTQLQIEISA-N -1 3 353.404 0.431 20 70 FCIDHM Cc1ccc(-c2n[n-]c(NC(=O)CN(C)[C@H]3CCS(=O)(=O)C3)n2)o1 ZINC000160251182 488790544 /nfs/dbraw/zinc/79/05/44/488790544.db2.gz GCRHRIUXNCZKNM-JTQLQIEISA-N -1 3 353.404 0.431 20 70 FCIDHM Cc1ccc(-c2nc(NC(=O)CN(C)[C@H]3CCS(=O)(=O)C3)n[n-]2)o1 ZINC000160251182 488790545 /nfs/dbraw/zinc/79/05/45/488790545.db2.gz GCRHRIUXNCZKNM-JTQLQIEISA-N -1 3 353.404 0.431 20 70 FCIDHM Cc1oc2[n-]c(=O)n(-c3ccccc3)c(=O)c2c1C(=O)NC[C@H](C)CO ZINC000159612368 488786441 /nfs/dbraw/zinc/78/64/41/488786441.db2.gz HYRXUZOCMOOQOR-JTQLQIEISA-N -1 3 357.366 0.939 20 70 FCIDHM O=C(C[N-]S(=O)(=O)c1cccs1)N[C@@H]1c2ccccc2C[C@H]1O ZINC000159871900 488787734 /nfs/dbraw/zinc/78/77/34/488787734.db2.gz PEEXQLFEJVUZED-IUODEOHRSA-N -1 3 352.437 0.801 20 70 FCIDHM O=C(CN1CC(=O)[N-]C1=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1 ZINC000160362743 488790857 /nfs/dbraw/zinc/79/08/57/488790857.db2.gz PNUUKXNYJLZUHC-UHFFFAOYSA-N -1 3 370.331 0.906 20 70 FCIDHM Cc1ccc(-c2nnc(NC(=O)C3CCN(S(C)(=O)=O)CC3)[n-]2)o1 ZINC000160286277 488790232 /nfs/dbraw/zinc/79/02/32/488790232.db2.gz DDUWQOXUZKUYDZ-UHFFFAOYSA-N -1 3 353.404 0.983 20 70 FCIDHM Cc1ccc(-c2n[n-]c(NC(=O)C3CCN(S(C)(=O)=O)CC3)n2)o1 ZINC000160286277 488790235 /nfs/dbraw/zinc/79/02/35/488790235.db2.gz DDUWQOXUZKUYDZ-UHFFFAOYSA-N -1 3 353.404 0.983 20 70 FCIDHM Cc1ccc(-c2nc(NC(=O)C3CCN(S(C)(=O)=O)CC3)n[n-]2)o1 ZINC000160286277 488790240 /nfs/dbraw/zinc/79/02/40/488790240.db2.gz DDUWQOXUZKUYDZ-UHFFFAOYSA-N -1 3 353.404 0.983 20 70 FCIDHM CCc1cc(=O)[n-]c(CN2CCN(CC(=O)Nc3cc(C)on3)CC2)n1 ZINC000160612284 488792463 /nfs/dbraw/zinc/79/24/63/488792463.db2.gz AMKCIBLGSKMNQG-UHFFFAOYSA-N -1 3 360.418 0.797 20 70 FCIDHM CSC[C@](C)(O)CNC(=O)CC[N-]S(=O)(=O)c1cccs1 ZINC000217680029 488442298 /nfs/dbraw/zinc/44/22/98/488442298.db2.gz WHNCIVYEDNUSBW-GFCCVEGCSA-N -1 3 352.503 0.647 20 70 FCIDHM COc1ccc(Br)cc1S(=O)(=O)[N-][C@H]1CCN(C)C1=O ZINC000160463359 488791501 /nfs/dbraw/zinc/79/15/01/488791501.db2.gz PHIQNLYFYLRYIQ-VIFPVBQESA-N -1 3 363.233 0.967 20 70 FCIDHM O=C(CN1CC(=O)[N-]C1=O)N1CCN(Cc2ccccc2Cl)CC1 ZINC000161394814 488796737 /nfs/dbraw/zinc/79/67/37/488796737.db2.gz QZLVGZSADNGCCU-UHFFFAOYSA-N -1 3 350.806 0.536 20 70 FCIDHM C[C@H]1CCN(S(=O)(=O)c2cnc3c(c2)c(=O)[n-]c(=O)n3C)C[C@H](C)C1 ZINC000159706955 488786989 /nfs/dbraw/zinc/78/69/89/488786989.db2.gz WQRCZRFMSVKJPX-WDEREUQCSA-N -1 3 366.443 0.679 20 70 FCIDHM Cn1cnc2cc(C(=O)NCC[N-]S(=O)(=O)c3cccs3)cnc21 ZINC000160932830 488794346 /nfs/dbraw/zinc/79/43/46/488794346.db2.gz QCYNNCNPDBWRMG-UHFFFAOYSA-N -1 3 365.440 0.738 20 70 FCIDHM CN(C)C(=O)CN1CCC(NC(=O)NCc2ccc([O-])c(F)c2)CC1 ZINC000159547995 488785982 /nfs/dbraw/zinc/78/59/82/488785982.db2.gz GZXBSCUMMRQJDH-UHFFFAOYSA-N -1 3 352.410 0.883 20 70 FCIDHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)N[C@H]1c2ccccc2C[C@@H]1O ZINC000159898240 488787766 /nfs/dbraw/zinc/78/77/66/488787766.db2.gz YYDZSGBIEXGTRA-WMZOPIPTSA-N -1 3 365.389 0.854 20 70 FCIDHM O=C(NCCCn1ccnc1)NCC[N-]S(=O)(=O)c1cccs1 ZINC000160889256 488794268 /nfs/dbraw/zinc/79/42/68/488794268.db2.gz XTEXKUVZCRYDME-UHFFFAOYSA-N -1 3 357.461 0.612 20 70 FCIDHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)NCCc1cccc(O)c1 ZINC000160163443 488789761 /nfs/dbraw/zinc/78/97/61/488789761.db2.gz DVNJTCPFMWRKOK-UHFFFAOYSA-N -1 3 368.187 0.364 20 70 FCIDHM O=c1[nH]c2ccccc2c(=O)n1CC[N-]S(=O)(=O)c1cccs1 ZINC000160365849 488790868 /nfs/dbraw/zinc/79/08/68/488790868.db2.gz JKNLPLYYGFKLCX-UHFFFAOYSA-N -1 3 351.409 0.730 20 70 FCIDHM COCCN(C)S(=O)(=O)[N-]C[C@@](O)(c1ccccc1)C(F)(F)F ZINC000160879072 488794334 /nfs/dbraw/zinc/79/43/34/488794334.db2.gz NRZPPDYKINBGHM-GFCCVEGCSA-N -1 3 356.366 0.849 20 70 FCIDHM CCn1c(=O)[n-]c(=O)c2c(C(=O)NC[C@@H](C)CCO)cc(C(C)C)nc21 ZINC000161070370 488794754 /nfs/dbraw/zinc/79/47/54/488794754.db2.gz BQXVMPHZSYENTC-NSHDSACASA-N -1 3 362.430 0.976 20 70 FCIDHM CN(Cc1nc2ccsc2c(=O)[n-]1)C(=O)NCCCN1CCOCC1 ZINC000161124746 488795051 /nfs/dbraw/zinc/79/50/51/488795051.db2.gz UZHQLLODQNWPPI-UHFFFAOYSA-N -1 3 365.459 0.848 20 70 FCIDHM CSC[C@@](C)(O)CNC(=O)CC[N-]S(=O)(=O)c1cccs1 ZINC000217679944 488442220 /nfs/dbraw/zinc/44/22/20/488442220.db2.gz WHNCIVYEDNUSBW-LBPRGKRZSA-N -1 3 352.503 0.647 20 70 FCIDHM Cn1c(=O)[n-]c(=O)c2cc(S(=O)(=O)NCC3(C4CC4)CC3)cnc21 ZINC000160158121 229196509 /nfs/dbraw/zinc/19/65/09/229196509.db2.gz YTSZQFXYCFTOHS-UHFFFAOYSA-N -1 3 350.400 0.090 20 70 FCIDHM O=C(NCC[N-]S(=O)(=O)c1cccs1)NCCc1ccccn1 ZINC000160888424 488794340 /nfs/dbraw/zinc/79/43/40/488794340.db2.gz PLDFDPWWDAWFOY-UHFFFAOYSA-N -1 3 354.457 0.963 20 70 FCIDHM Cc1cc(F)cc2c(=O)c(C(=O)N3CCN(S(C)(=O)=O)CC3)c[n-]c12 ZINC000160079924 488789318 /nfs/dbraw/zinc/78/93/18/488789318.db2.gz DSLQGRGJJMFBGK-UHFFFAOYSA-N -1 3 367.402 0.693 20 70 FCIDHM Cc1n[nH]cc1CCCNC(=O)NCC[N-]S(=O)(=O)c1cccs1 ZINC000160888880 488794314 /nfs/dbraw/zinc/79/43/14/488794314.db2.gz SPXMXNAFTCIEDK-UHFFFAOYSA-N -1 3 371.488 0.990 20 70 FCIDHM Cc1nc(S(=O)(=O)[N-]C[C@@H](O)COc2ccc(F)c(F)c2)cn1C ZINC000161286660 488795803 /nfs/dbraw/zinc/79/58/03/488795803.db2.gz PVMZLPNAEUHPAM-SNVBAGLBSA-N -1 3 361.370 0.725 20 70 FCIDHM C[N-]S(=O)(=O)c1cc(C(=O)N2CCN(c3ccncc3)CC2)co1 ZINC000160288377 547383355 /nfs/dbraw/zinc/38/33/55/547383355.db2.gz AADWYJKDBRNYDC-UHFFFAOYSA-N -1 3 350.400 0.545 20 70 FCIDHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160114947 488789217 /nfs/dbraw/zinc/78/92/17/488789217.db2.gz OWEJEVKCDYLJAA-RWMBFGLXSA-N -1 3 355.435 0.845 20 70 FCIDHM O=S(=O)([N-]C[C@@](O)(c1ccccc1)C(F)(F)F)N1CCOCC1 ZINC000160891477 488793990 /nfs/dbraw/zinc/79/39/90/488793990.db2.gz TZSBBQRVJUCJMH-GFCCVEGCSA-N -1 3 354.350 0.603 20 70 FCIDHM Cc1nc(S(=O)(=O)[N-]CCNc2nccc(C(F)(F)F)n2)cn1C ZINC000159586866 488786392 /nfs/dbraw/zinc/78/63/92/488786392.db2.gz ZTAKWYZECAPCQS-UHFFFAOYSA-N -1 3 364.353 0.928 20 70 FCIDHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)N[C@@H]1c2ccccc2C[C@H]1O ZINC000159898089 488788116 /nfs/dbraw/zinc/78/81/16/488788116.db2.gz YYDZSGBIEXGTRA-SJLPKXTDSA-N -1 3 365.389 0.854 20 70 FCIDHM CC[C@H](NC(=O)C[N-]S(=O)(=O)c1cn(C)c(C)n1)c1c(C)noc1C ZINC000160706863 488793133 /nfs/dbraw/zinc/79/31/33/488793133.db2.gz XONRJYBBYDXQOV-LBPRGKRZSA-N -1 3 369.447 0.879 20 70 FCIDHM CC[C@@H](NC(=O)C[N-]S(=O)(=O)c1cn(C)c(C)n1)c1c(C)noc1C ZINC000160706984 488793246 /nfs/dbraw/zinc/79/32/46/488793246.db2.gz XONRJYBBYDXQOV-GFCCVEGCSA-N -1 3 369.447 0.879 20 70 FCIDHM Cn1cc(S(=O)(=O)[N-]C[C@H](O)COc2ccc(F)cc2)nc1Cl ZINC000159969466 488788315 /nfs/dbraw/zinc/78/83/15/488788315.db2.gz QNWMSEPBDXQNQJ-JTQLQIEISA-N -1 3 363.798 0.931 20 70 FCIDHM C[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160115071 488789458 /nfs/dbraw/zinc/78/94/58/488789458.db2.gz OWEJEVKCDYLJAA-UPJWGTAASA-N -1 3 355.435 0.845 20 70 FCIDHM CC(C)Cn1c(=O)[n-]c(=O)c2c(C(=O)N3CC(O)C3)cc(C(C)C)nc21 ZINC000161493608 488797274 /nfs/dbraw/zinc/79/72/74/488797274.db2.gz BYOOZODFQZJRNJ-UHFFFAOYSA-N -1 3 360.414 0.681 20 70 FCIDHM