smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSCC[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N(C)CC(C)(C)C#N ZINC001298411939 1064241697 /nfs/dbraw/zinc/24/16/97/1064241697.db2.gz IJVPCFWKNKQFJF-CQSZACIVSA-N -1 3 452.429 3.402 20 30 JGEDHM CSc1nc(Cl)c(C=N[O-])c(N2CCC[C@]3(C2)COCCN(Cc2c(C)noc2C)C3)n1 ZINC001164779058 721342221 /nfs/dbraw/zinc/34/22/21/721342221.db2.gz PWWOXTCJIXRCGT-NRFANRHFSA-N -1 3 481.022 3.384 20 30 JGEDHM C=CCn1c([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nnc1N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC001301452923 1066268801 /nfs/dbraw/zinc/26/88/01/1066268801.db2.gz YAQNGSTYQGJQOR-HXUWFJFHSA-N -1 3 496.612 3.247 20 30 JGEDHM C=CCSCCn1c([C@@H]2CCCCO2)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001301613136 1066462567 /nfs/dbraw/zinc/46/25/67/1066462567.db2.gz ULMZXNOZVAQSFE-FQEVSTJZSA-N -1 3 457.600 3.107 20 30 JGEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCC(c2ccc(F)cn2)CC1 ZINC001301616206 1066465721 /nfs/dbraw/zinc/46/57/21/1066465721.db2.gz CWHYYCFSGOHESN-FQEVSTJZSA-N -1 3 458.559 3.224 20 30 JGEDHM CC[C@H](Cc1cn(C)c2ccccc12)NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001302138878 1066585723 /nfs/dbraw/zinc/58/57/23/1066585723.db2.gz FPIGVSKMPFQRQS-FUHWJXTLSA-N -1 3 452.580 3.133 20 30 JGEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC[C@@H]1CC=CC[C@H]1C(F)(F)F ZINC001302594605 1067232715 /nfs/dbraw/zinc/23/27/15/1067232715.db2.gz ZLHLVULEPQVRNN-USXIJHARSA-N -1 3 457.518 3.401 20 30 JGEDHM O=C(Cn1c(-c2ccccn2)nnc1N1CCC(C(F)(F)F)(C(F)(F)F)C1)[N-]CC(F)(F)F ZINC001303072349 1067606905 /nfs/dbraw/zinc/60/69/05/1067606905.db2.gz SYDGZICWHWYUSE-UHFFFAOYSA-N -1 3 490.330 3.340 20 30 JGEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCC1(c2cccc(OC)c2)CC1 ZINC001298737275 1064552331 /nfs/dbraw/zinc/55/23/31/1064552331.db2.gz LTVMMTDULLRJDA-HXUWFJFHSA-N -1 3 455.580 3.141 20 30 JGEDHM COc1ccccc1[C@H](NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21)c1ccco1 ZINC001298833143 1064635684 /nfs/dbraw/zinc/63/56/84/1064635684.db2.gz ZTHINXKGSYMAHU-NYHFZMIOSA-N -1 3 453.520 3.011 20 30 JGEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(Cc1ccc(C)nc1)CC1CC1 ZINC001299854727 1065062171 /nfs/dbraw/zinc/06/21/71/1065062171.db2.gz GMBGKFDRSUREJK-NRFANRHFSA-N -1 3 454.596 3.426 20 30 JGEDHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)N1CCC2(CC1)CC(=O)C=CO2 ZINC001304201292 1067250027 /nfs/dbraw/zinc/25/00/27/1067250027.db2.gz YFEFMBXMRSQIMK-UHFFFAOYSA-N -1 3 458.511 3.413 20 30 JGEDHM CSc1nc(Cl)c(C=N[O-])c(N2CCC[C@@]3(C2)COCCN(Cc2c(C)noc2C)C3)n1 ZINC001164779059 721341733 /nfs/dbraw/zinc/34/17/33/721341733.db2.gz PWWOXTCJIXRCGT-OAQYLSRUSA-N -1 3 481.022 3.384 20 30 JGEDHM C=CCN(CCC#N)C(=O)c1cc(S(=O)(=O)[N-]Cc2cccnc2)c(Cl)cc1Cl ZINC001298468244 1064267486 /nfs/dbraw/zinc/26/74/86/1064267486.db2.gz SHFIGZSQEGMTRQ-UHFFFAOYSA-N -1 3 453.351 3.409 20 30 JGEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1ccc(O)c(COC(C)C)c1 ZINC001298859490 1064662500 /nfs/dbraw/zinc/66/25/00/1064662500.db2.gz NBPNPUUIMLCXAD-LJQANCHMSA-N -1 3 459.568 3.409 20 30 JGEDHM C#C[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(OCC)cc2)c1)C1CCOCC1 ZINC001301133576 1065974053 /nfs/dbraw/zinc/97/40/53/1065974053.db2.gz QQOUZKZNPYUKHI-JOCHJYFZSA-N -1 3 456.564 3.353 20 30 JGEDHM O=C(N[C@@H]1CCN(c2cc(=O)[n-]cn2)C1)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1 ZINC001304646429 1067714397 /nfs/dbraw/zinc/71/43/97/1067714397.db2.gz IYOYHILWDAHKTJ-GFCCVEGCSA-N -1 3 452.330 3.480 20 30 JGEDHM CCCCc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N[C@@H]3CCCN(O)C3=O)c2)cc1 ZINC001298543194 1064304063 /nfs/dbraw/zinc/30/40/63/1064304063.db2.gz MYELMNPRDUTGPN-OAQYLSRUSA-N -1 3 459.568 3.248 20 30 JGEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCCc1cn(C)c2ccccc12 ZINC001300945492 1065748462 /nfs/dbraw/zinc/74/84/62/1065748462.db2.gz OCKFZXAGOXLDIT-FQEVSTJZSA-N -1 3 452.580 3.135 20 30 JGEDHM C=CCCOCCn1c(-c2ccc(C)o2)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001301245456 1066061610 /nfs/dbraw/zinc/06/16/10/1066061610.db2.gz IBJYNGMPZRLUQC-UHFFFAOYSA-N -1 3 451.527 3.107 20 30 JGEDHM C=CCn1c([C@H]2CCCN(C(=O)OC(C)(C)C)C2)nnc1N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC001301452922 1066268616 /nfs/dbraw/zinc/26/86/16/1066268616.db2.gz YAQNGSTYQGJQOR-FQEVSTJZSA-N -1 3 496.612 3.247 20 30 JGEDHM CCOc1ccc(CCN(C)C(=O)[C@@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1 ZINC001304839526 1067898921 /nfs/dbraw/zinc/89/89/21/1067898921.db2.gz JWYYYDLYNHWPGM-OAQYLSRUSA-N -1 3 457.596 3.240 20 30 JGEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCC1(c2cccc(OC)c2)CC1 ZINC001298737273 1064552244 /nfs/dbraw/zinc/55/22/44/1064552244.db2.gz LTVMMTDULLRJDA-FQEVSTJZSA-N -1 3 455.580 3.141 20 30 JGEDHM N#C[C@H]1CC[C@@H](NC(=O)c2cc(S(=O)(=O)[N-]Cc3ccccn3)c(Cl)cc2Cl)C1 ZINC001299756143 1064955091 /nfs/dbraw/zinc/95/50/91/1064955091.db2.gz GPFOUVDPWYEILB-QWHCGFSZSA-N -1 3 453.351 3.289 20 30 JGEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(Cc1ccc(C)nc1)CC1CC1 ZINC001299854728 1065062314 /nfs/dbraw/zinc/06/23/14/1065062314.db2.gz GMBGKFDRSUREJK-OAQYLSRUSA-N -1 3 454.596 3.426 20 30 JGEDHM C=CCC(C)(C)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001301163945 1065999880 /nfs/dbraw/zinc/99/98/80/1065999880.db2.gz NUCGIJKLOADXCT-UGKGYDQZSA-N -1 3 483.613 3.272 20 30 JGEDHM CS[C@H](C)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001302549464 1067186557 /nfs/dbraw/zinc/18/65/57/1067186557.db2.gz YOOHFFDBFCEAKL-CQSZACIVSA-N -1 3 466.533 3.463 20 30 JGEDHM CCOc1ccc(CCN(C)C(=O)[C@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1 ZINC001304839520 1067899030 /nfs/dbraw/zinc/89/90/30/1067899030.db2.gz JWYYYDLYNHWPGM-NRFANRHFSA-N -1 3 457.596 3.240 20 30 JGEDHM CSc1nc(Cl)c(C=N[O-])c(N2CC[C@H]3OCCN(Cc4csc(C)n4)[C@H]3CC2)n1 ZINC001164986447 722178542 /nfs/dbraw/zinc/17/85/42/722178542.db2.gz KOPJIUAZUZLNFK-JKSUJKDBSA-N -1 3 469.036 3.295 20 30 JGEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1cnccc1C(F)(F)F ZINC001301204829 1066028755 /nfs/dbraw/zinc/02/87/55/1066028755.db2.gz MOSSGTLAIGBXBU-MRXNPFEDSA-N -1 3 454.474 3.014 20 30 JGEDHM CS[C@@H](C)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001302549463 1067185877 /nfs/dbraw/zinc/18/58/77/1067185877.db2.gz YOOHFFDBFCEAKL-AWEZNQCLSA-N -1 3 466.533 3.463 20 30 JGEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC[C@H](C)c1nc2ccccc2o1 ZINC001302796469 1067386119 /nfs/dbraw/zinc/38/61/19/1067386119.db2.gz SJBUZPIXKGFONP-YJBOKZPZSA-N -1 3 454.552 3.201 20 30 JGEDHM N#Cc1ccc(-c2nnc(N3CCC(C[N-]C(=O)C(F)(F)F)CC3)n2CCc2ccncc2)cc1 ZINC001302989443 1067550447 /nfs/dbraw/zinc/55/04/47/1067550447.db2.gz KZEXWDAUPSOJHR-UHFFFAOYSA-N -1 3 483.498 3.349 20 30 JGEDHM CSc1nc(Cl)c(C=N[O-])c(N2CC[C@@H]3[C@H](CC2)OCCN3Cc2csc(C)n2)n1 ZINC001164986428 722178579 /nfs/dbraw/zinc/17/85/79/722178579.db2.gz KOPJIUAZUZLNFK-CVEARBPZSA-N -1 3 469.036 3.295 20 30 JGEDHM C[C@@H](CC(=O)Nc1cccc(Cl)c1OCC(F)F)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001298757644 1064567165 /nfs/dbraw/zinc/56/71/65/1064567165.db2.gz LEHJXJFJJJCNGZ-NSHDSACASA-N -1 3 457.886 3.440 20 30 JGEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1ccc(O)c(COC(C)C)c1 ZINC001298859489 1064662532 /nfs/dbraw/zinc/66/25/32/1064662532.db2.gz NBPNPUUIMLCXAD-IBGZPJMESA-N -1 3 459.568 3.409 20 30 JGEDHM CCCC[C@H](N=C1[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1nc2cc(Cl)ccc2[nH]1 ZINC001298980749 1064767703 /nfs/dbraw/zinc/76/77/03/1064767703.db2.gz QRRDRDZITAMDSR-INIZCTEOSA-N -1 3 459.959 3.130 20 30 JGEDHM C=C(Br)Cn1c(CC(C)(C)C)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001300848802 1065591490 /nfs/dbraw/zinc/59/14/90/1065591490.db2.gz INNWMKAFIKRBTE-UHFFFAOYSA-N -1 3 462.392 3.443 20 30 JGEDHM Cc1ccc2sc(CNC(=O)[C@@H](CC(C)C)/N=C3/[N-]S(=O)(=O)c4ccccc43)nc2c1 ZINC001301856459 1066837803 /nfs/dbraw/zinc/83/78/03/1066837803.db2.gz HKZKSEZRBNPVGN-QGZVFWFLSA-N -1 3 456.593 3.374 20 30 JGEDHM CC(C)Cc1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1C[C@H](c1cccc(F)c1)N(C)C ZINC001302908492 1067493419 /nfs/dbraw/zinc/49/34/19/1067493419.db2.gz QWRKKMSVEMQFDA-JOCHJYFZSA-N -1 3 463.561 3.454 20 30 JGEDHM N#Cc1ccc(-c2nnc(N3CCC(C[N-]C(=O)C(F)(F)F)CC3)n2C[C@H]2CCCOC2)cc1 ZINC001302989220 1067550455 /nfs/dbraw/zinc/55/04/55/1067550455.db2.gz JHXPCDVSJNGZLC-GOSISDBHSA-N -1 3 476.503 3.138 20 30 JGEDHM O=C(N[C@@H]1CCCN([O-])C1=O)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 ZINC001298543454 1064304007 /nfs/dbraw/zinc/30/40/07/1064304007.db2.gz SKDDDLXDCAGSGD-GOSISDBHSA-N -1 3 455.312 3.412 20 30 JGEDHM C=C(C)Cn1c(-c2cc(OC)cc(OC)c2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001300935522 1065737045 /nfs/dbraw/zinc/73/70/45/1065737045.db2.gz UWMFWKQNIGSLRY-UHFFFAOYSA-N -1 3 467.492 3.433 20 30 JGEDHM CC(C)Cc1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1C[C@@H](c1cccc(F)c1)N(C)C ZINC001302908493 1067493541 /nfs/dbraw/zinc/49/35/41/1067493541.db2.gz QWRKKMSVEMQFDA-QFIPXVFZSA-N -1 3 463.561 3.454 20 30 JGEDHM CC(C)OCCn1c(-c2ccc(C#N)cc2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001303556588 1068082073 /nfs/dbraw/zinc/08/20/73/1068082073.db2.gz ASABRBOKSWXTCE-UHFFFAOYSA-N -1 3 464.492 3.137 20 30 JGEDHM Cc1c(C)c(C)c(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@H]3CCCN(O)C3=O)cc2)c(C)c1C ZINC001298542785 1064304178 /nfs/dbraw/zinc/30/41/78/1064304178.db2.gz ADGFSLMZISQYHA-HXUWFJFHSA-N -1 3 459.568 3.140 20 30 JGEDHM N#Cc1c(Br)cccc1OCC(=O)Nc1cc(C(=O)OCc2ccccc2)n[n-]1 ZINC001304568865 1067636561 /nfs/dbraw/zinc/63/65/61/1067636561.db2.gz ZRNHKYKZISQXJN-UHFFFAOYSA-N -1 3 455.268 3.418 20 30 JGEDHM N#Cc1c(Br)cccc1OCC(=O)Nc1cc(C(=O)OCc2ccccc2)[n-]n1 ZINC001304568865 1067636567 /nfs/dbraw/zinc/63/65/67/1067636567.db2.gz ZRNHKYKZISQXJN-UHFFFAOYSA-N -1 3 455.268 3.418 20 30 JGEDHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](C(F)(F)F)[C@H](NC(=O)OC(C)(C)C)C1 ZINC001303731204 1068286133 /nfs/dbraw/zinc/28/61/33/1068286133.db2.gz SSCOKXBABJPAEY-HZPDHXFCSA-N -1 3 456.465 3.122 20 30 JGEDHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NCC3(C#N)CCOCC3)c2)cc1 ZINC001305274611 1068476501 /nfs/dbraw/zinc/47/65/01/1068476501.db2.gz LHXUKACXSRGULL-UHFFFAOYSA-N -1 3 457.552 3.245 20 30 JGEDHM CSc1nc(Cl)c(C=N[O-])c(N2CC[C@H]3OCCN(Cc4csc(C)n4)[C@@H]3CC2)n1 ZINC001164986444 722178567 /nfs/dbraw/zinc/17/85/67/722178567.db2.gz KOPJIUAZUZLNFK-HZPDHXFCSA-N -1 3 469.036 3.295 20 30 JGEDHM CSCC[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N(C)CC(C)(C)C#N ZINC001298411938 1064241723 /nfs/dbraw/zinc/24/17/23/1064241723.db2.gz IJVPCFWKNKQFJF-AWEZNQCLSA-N -1 3 452.429 3.402 20 30 JGEDHM CCCCc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N[C@H]3CCCN(O)C3=O)c2)cc1 ZINC001298543193 1064304119 /nfs/dbraw/zinc/30/41/19/1064304119.db2.gz MYELMNPRDUTGPN-NRFANRHFSA-N -1 3 459.568 3.248 20 30 JGEDHM CCCC[C@@H](N=C1[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1nc2cc(Cl)ccc2[nH]1 ZINC001298980750 1064767507 /nfs/dbraw/zinc/76/75/07/1064767507.db2.gz QRRDRDZITAMDSR-MRXNPFEDSA-N -1 3 459.959 3.130 20 30 JGEDHM Cc1ccc2sc(CNC(=O)[C@H](CC(C)C)/N=C3/[N-]S(=O)(=O)c4ccccc43)nc2c1 ZINC001301856458 1066837746 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