smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](CC(=O)N(C)Cc1ccccc1N1CCOCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001465065101 1067736901 /nfs/dbraw/zinc/73/69/01/1067736901.db2.gz DYXNRDZPBCIQJU-QGZVFWFLSA-N -1 3 456.568 1.999 20 30 JDEDHM C[C@@H](CC(=O)N(C)Cc1ccccc1N1CCOCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001465065100 1067737037 /nfs/dbraw/zinc/73/70/37/1067737037.db2.gz DYXNRDZPBCIQJU-KRWDZBQOSA-N -1 3 456.568 1.999 20 30 JDEDHM C[C@H](CC(=O)N(C)[C@H]1CCN(C(=O)OC(C)(C)C)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001465444698 1067801333 /nfs/dbraw/zinc/80/13/33/1067801333.db2.gz IWYRSHCCLOZYSR-CABCVRRESA-N -1 3 450.561 1.972 20 30 JDEDHM COc1cc(CN2CCN(C(=O)C/N=C3/[N-]S(=O)(=O)c4ccccc43)CC2)cc(OC)c1 ZINC001465735500 1067824655 /nfs/dbraw/zinc/82/46/55/1067824655.db2.gz OSOISSCGQJQLNF-UHFFFAOYSA-N -1 3 458.540 1.087 20 30 JDEDHM C[C@@H](CC(=O)N1CCN(C(=O)c2ccccc2[O-])CC1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC001465843126 1067836020 /nfs/dbraw/zinc/83/60/20/1067836020.db2.gz RXOQKZXABZDGRK-HNNXBMFYSA-N -1 3 456.524 1.194 20 30 JDEDHM COc1cc(N[C@H]2CCCN(C(=O)C/N=C3/[N-]S(=O)(=O)c4ccccc43)C2)cc(OC)c1 ZINC001465872784 1067838857 /nfs/dbraw/zinc/83/88/57/1067838857.db2.gz YOHHKCDYCPVJBM-HNNXBMFYSA-N -1 3 458.540 1.845 20 30 JDEDHM C[C@H](CC(=O)NC[C@@H]1CC(=O)N(Cc2ccccc2)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001466653049 1067897548 /nfs/dbraw/zinc/89/75/48/1067897548.db2.gz YDHYSXVLQRJSJL-AEFFLSMTSA-N -1 3 454.552 1.669 20 30 JDEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)ccc1F ZINC001466737545 1067910390 /nfs/dbraw/zinc/91/03/90/1067910390.db2.gz PXVSUHIWJLVDFF-GOEBONIOSA-N -1 3 452.508 1.779 20 30 JDEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)ccc1F ZINC001466737542 1067910484 /nfs/dbraw/zinc/91/04/84/1067910484.db2.gz PXVSUHIWJLVDFF-GDBMZVCRSA-N -1 3 452.508 1.779 20 30 JDEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@H]1CN(c2ccc(F)cc2)C1=O ZINC001466795140 1067922166 /nfs/dbraw/zinc/92/21/66/1067922166.db2.gz WICDWBJBRQLMER-ROUUACIJSA-N -1 3 458.515 1.955 20 30 JDEDHM CCO[C@@H]1C[C@](NC(=O)C[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)(C(=O)OC)C1(C)C ZINC001466959270 1067954951 /nfs/dbraw/zinc/95/49/51/1067954951.db2.gz SHZZWMIHBBKOGI-FQWGINHLSA-N -1 3 451.545 1.367 20 30 JDEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)ccc1F ZINC001467705760 1068054145 /nfs/dbraw/zinc/05/41/45/1068054145.db2.gz DAWDBHLEBOLMLR-IBGZPJMESA-N -1 3 456.499 1.693 20 30 JDEDHM O=C(N[C@@H]1CCCN([O-])C1=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC001468451613 1068280775 /nfs/dbraw/zinc/28/07/75/1068280775.db2.gz BKJYMWLUYPTDDG-CQSZACIVSA-N -1 3 450.344 1.891 20 30 JDEDHM O=C(N[C@@H]1CCCN([O-])C1=O)[C@H](Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 ZINC001468454556 1068284870 /nfs/dbraw/zinc/28/48/70/1068284870.db2.gz WNUAYNRYAJMFRA-NUEKZKHPSA-N -1 3 459.362 1.539 20 30 JDEDHM O=C(N[C@@H]1CCCN([O-])C1=O)[C@H](Cc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1 ZINC001468454555 1068285046 /nfs/dbraw/zinc/28/50/46/1068285046.db2.gz WNUAYNRYAJMFRA-FVQBIDKESA-N -1 3 459.362 1.539 20 30 JDEDHM C=CCONC(=O)NCC[N-]S(=O)(=O)c1cc(Br)ccc1Br ZINC001470184644 1068715294 /nfs/dbraw/zinc/71/52/94/1068715294.db2.gz CVMKETKUINQJGI-UHFFFAOYSA-N -1 3 457.144 1.907 20 30 JDEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H]2CCCC[C@H]2NS(=O)(=O)C2CC2)ccc1F ZINC001470676590 1068801409 /nfs/dbraw/zinc/80/14/09/1068801409.db2.gz HDFLIOHNSOYHNX-IAGOWNOFSA-N -1 3 459.565 1.413 20 30 JDEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C(=O)OCC)[C@@H](O)c2ccncc2)ccc1F ZINC001470812931 1068812062 /nfs/dbraw/zinc/81/20/62/1068812062.db2.gz KWUAFKLADRMROR-MSOLQXFVSA-N -1 3 451.476 1.080 20 30 JDEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H](C(=O)OCC)[C@@H](O)c2ccncc2)ccc1F ZINC001470812933 1068812184 /nfs/dbraw/zinc/81/21/84/1068812184.db2.gz KWUAFKLADRMROR-ROUUACIJSA-N -1 3 451.476 1.080 20 30 JDEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2O)ccc1F ZINC001471292269 1068850264 /nfs/dbraw/zinc/85/02/64/1068850264.db2.gz YPNCEWBNCXNHJT-HOTGVXAUSA-N -1 3 457.524 1.390 20 30 JDEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCC(O)(c2nccn2C)CC1 ZINC001471667263 1068889242 /nfs/dbraw/zinc/88/92/42/1068889242.db2.gz XBGRLWZGCJDXNM-KRWDZBQOSA-N -1 3 459.572 1.528 20 30 JDEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCC(O)(c2ccnn2C)CC1 ZINC001471669365 1068889278 /nfs/dbraw/zinc/88/92/78/1068889278.db2.gz LMDRISHIXMJMAJ-KRWDZBQOSA-N -1 3 459.572 1.528 20 30 JDEDHM C#CCN1CCC[C@H](NC(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)C1 ZINC001471833444 1068915274 /nfs/dbraw/zinc/91/52/74/1068915274.db2.gz YNWLLBJLHWHEDY-KRWDZBQOSA-N -1 3 453.524 1.897 20 30 JDEDHM Cc1cc(=O)[n-]c(N2CCC[C@H](NC(=O)C[C@H](C)N=C3NS(=O)(=O)c4ccccc43)C2)n1 ZINC001471856464 1068918743 /nfs/dbraw/zinc/91/87/43/1068918743.db2.gz ROYWRNZGLFNLJH-ZFWWWQNUSA-N -1 3 458.544 1.093 20 30 JDEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)Nc1cccc2c1CCN2C(=O)C(F)(F)F ZINC001471957143 1068934687 /nfs/dbraw/zinc/93/46/87/1068934687.db2.gz UQDVLBZCEFUPEP-UHFFFAOYSA-N -1 3 452.414 1.815 20 30 JDEDHM CCOC(=O)c1cnn2ccc(NC(=O)C[C@@H](C)/N=C3/[N-]S(=O)(=O)c4ccccc43)cc12 ZINC001472085712 1068950445 /nfs/dbraw/zinc/95/04/45/1068950445.db2.gz ULILJPGIRLLBHL-CYBMUJFWSA-N -1 3 455.496 1.967 20 30 JDEDHM N#C[C@]12CN(C(=O)C[C@H](NC(=O)c3ccc([O-])cc3)c3ccccc3)C[C@H]1CS(=O)(=O)C2 ZINC001472191989 1068966241 /nfs/dbraw/zinc/96/62/41/1068966241.db2.gz PQJSONDIALEXKK-GREBRCKQSA-N -1 3 453.520 1.650 20 30 JDEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1ccc2c(c1)CC(=O)N2C ZINC001472355227 1068996194 /nfs/dbraw/zinc/99/61/94/1068996194.db2.gz BUECOFGGQASCHP-SFHVURJKSA-N -1 3 454.552 1.975 20 30 JDEDHM C=CCNC(=O)c1cccc(S(=O)(=O)NCC[N-]S(=O)(=O)c2ccc(F)cc2F)c1 ZINC001475227519 1069401430 /nfs/dbraw/zinc/40/14/30/1069401430.db2.gz MVRRMNJLDXFTAA-UHFFFAOYSA-N -1 3 459.496 1.137 20 30 JDEDHM 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