smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])COc1ccc(C(NC(=O)N2C(=O)C=CC2=O)NC(=O)N2C(=O)C=CC2=O)cc1 ZINC000001695769 555709948 /nfs/dbraw/zinc/70/99/48/555709948.db2.gz PJANYUSOAUNHDW-UHFFFAOYSA-N -1 0 442.340 -0.582 40 0 IBABRM CN1C(=O)N(C)C(=O)C(C)(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)[O-])cc2)C1=O ZINC000001705174 555710235 /nfs/dbraw/zinc/71/02/35/555710235.db2.gz NDNUHAGPXNRCHH-UHFFFAOYSA-N -1 0 440.434 -0.423 40 0 IBABRM O=C(Cn1cnnn1)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)CS[C@H]12 ZINC000003830472 555946945 /nfs/dbraw/zinc/94/69/45/555946945.db2.gz DZMVCVMFETWNIU-GZMMTYOYSA-N -1 0 440.492 -0.945 40 0 IBABRM O=C(Cn1cnnn1)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)CS[C@@H]12 ZINC000003830474 555946941 /nfs/dbraw/zinc/94/69/41/555946941.db2.gz DZMVCVMFETWNIU-KWQFWETISA-N -1 0 440.492 -0.945 40 0 IBABRM O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)CS[C@@H]12 ZINC000003830475 555946977 /nfs/dbraw/zinc/94/69/77/555946977.db2.gz DZMVCVMFETWNIU-KCJUWKMLSA-N -1 0 440.492 -0.945 40 0 IBABRM O=C([O-])CC1(CC(=O)N[C@@H]2C=C(C(=O)N[C@H]3CCCNC3=O)C[C@@H](O)[C@@H]2O)CCCC1 ZINC000003840144 291308526 /nfs/dbraw/zinc/30/85/26/291308526.db2.gz XVIKUQDECOHBQF-LUXYFRNMSA-N -1 0 437.493 -0.657 40 0 biogenic,in-vitro IBABRM CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)COCC(=O)[O-])c1 ZINC000004147909 291305523 /nfs/dbraw/zinc/30/55/23/291305523.db2.gz KJFCKZQARXDPOX-LBTBCDHLSA-N -1 0 448.436 -0.544 40 0 biogenic,in-vitro IBABRM O=C([O-])CCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc2c(c1)OCO2 ZINC000004259919 291308533 /nfs/dbraw/zinc/30/85/33/291308533.db2.gz OBVKJBUEYYJOEE-BNBDDXAPSA-N -1 0 433.377 -0.118 40 0 biogenic,in-vitro IBABRM CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004565579 557541458 /nfs/dbraw/zinc/54/14/58/557541458.db2.gz XSSGVGGOUZKLAR-MBJXGIAVSA-N -1 0 443.327 -0.252 40 0 IBABRM CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004565581 557541409 /nfs/dbraw/zinc/54/14/09/557541409.db2.gz XSSGVGGOUZKLAR-QSLWVIQJSA-N -1 0 443.327 -0.252 40 0 IBABRM CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004565582 557541419 /nfs/dbraw/zinc/54/14/19/557541419.db2.gz XSSGVGGOUZKLAR-XVIXHAIJSA-N -1 0 443.327 -0.252 40 0 IBABRM CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004565583 557541377 /nfs/dbraw/zinc/54/13/77/557541377.db2.gz XSSGVGGOUZKLAR-ODXJTPSBSA-N -1 0 443.327 -0.252 40 0 IBABRM [NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000004962379 556023578 /nfs/dbraw/zinc/02/35/78/556023578.db2.gz AEMWRPMCLGTYMK-STQMWFEESA-N -1 0 425.463 -0.520 40 0 IBABRM [NH3+][C@@H](CCC(=O)N[C@H](CSCC(=O)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000004962381 556023660 /nfs/dbraw/zinc/02/36/60/556023660.db2.gz 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ZINC000004962393 556023583 /nfs/dbraw/zinc/02/35/83/556023583.db2.gz VCBGFHGDQFLYGC-CHWSQXEVSA-N -1 0 441.462 -0.814 40 0 IBABRM [NH3+][C@@H](CCC(=O)N[C@@H](CSCCC(=O)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000004962412 556023626 /nfs/dbraw/zinc/02/36/26/556023626.db2.gz SFDCSAYAWIDXIJ-KBPBESRZSA-N -1 0 439.490 -0.130 40 0 IBABRM [NH3+][C@@H](CCC(=O)N[C@H](CSCCC(=O)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000004962414 556023600 /nfs/dbraw/zinc/02/36/00/556023600.db2.gz SFDCSAYAWIDXIJ-UONOGXRCSA-N -1 0 439.490 -0.130 40 0 IBABRM [NH3+][C@H](CCC(=O)N[C@@H](CSCCC(=O)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000004962415 556023616 /nfs/dbraw/zinc/02/36/16/556023616.db2.gz SFDCSAYAWIDXIJ-KGLIPLIRSA-N -1 0 439.490 -0.130 40 0 IBABRM [NH3+][C@H](CCC(=O)N[C@H](CSCCC(=O)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000004962416 556023644 /nfs/dbraw/zinc/02/36/44/556023644.db2.gz SFDCSAYAWIDXIJ-ZIAGYGMSSA-N -1 0 439.490 -0.130 40 0 IBABRM Nc1ccc(S(=O)(=O)NN=c2nc(N3CCOCC3)nc(N3CCOCC3)[nH]2)cc1 ZINC000008615729 132288604 /nfs/dbraw/zinc/28/86/04/132288604.db2.gz CRSBTTMEKJNRRB-UHFFFAOYSA-N -1 0 436.498 -0.568 40 0 IBABRM CC(C)(C)OC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000015722254 556572467 /nfs/dbraw/zinc/57/24/67/556572467.db2.gz PTUJJIPXBJJLLV-AWEZNQCLSA-N -1 0 436.465 -0.444 40 0 IBABRM COc1cc(C=NNC(=O)Cn2cnc3c2n(C)c(=O)n(C)c3=O)ccc1OCC(=O)[O-] ZINC000016363786 569225859 /nfs/dbraw/zinc/22/58/59/569225859.db2.gz VFLSCKDANIKUDY-UHFFFAOYSA-N -1 0 444.404 -0.944 40 0 IBABRM CC(C)N(C(C)C)C(C(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)[O-])N(C(C)C)C(C)C ZINC000019327760 574413938 /nfs/dbraw/zinc/41/39/38/574413938.db2.gz RVSTWRHIGKXTLG-QAETUUGQSA-N -1 0 436.546 -0.379 40 0 endogenous,in-man IBABRM CC(C)N(C(C)C)C(C(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)[O-])N(C(C)C)C(C)C ZINC000019327763 557498861 /nfs/dbraw/zinc/49/88/61/557498861.db2.gz RVSTWRHIGKXTLG-QZWWFDLISA-N -1 0 436.546 -0.379 40 0 in-man IBABRM 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C[C@]1(O)COC2(CCN(C(=O)COCC(=O)[O-])CC2)C[C@@H]1n1cnc2c1nc(N)nc2N ZINC000257298507 568710712 /nfs/dbraw/zinc/71/07/12/568710712.db2.gz RLZODYGNOHXROC-VOJFVSQTSA-N -1 0 449.468 -0.835 40 0 IBABRM CN(C(=O)CC(C)(C)CC(=O)[O-])[C@H]1CC[C@@](O)(Cn2cnc3c2nc(N)nc3N)[C@H](O)C1 ZINC000257304154 568712998 /nfs/dbraw/zinc/71/29/98/568712998.db2.gz SKGWPMSZNLKRMR-XXRNEEKGSA-N -1 0 449.512 -0.015 40 0 IBABRM CC(C)(CC(=O)[O-])CC(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cnc3c2nc(N)nc3N)C1 ZINC000257317978 568719248 /nfs/dbraw/zinc/71/92/48/568719248.db2.gz VLZOADCVVJMCEX-FDMGOTLNSA-N -1 0 435.485 -0.233 40 0 IBABRM C[C@@]1(O)C[C@@H]2CN(C(=O)CCC(=O)[O-])CC[C@@H]2OC[C@H]1n1cnc2c1nc(N)nc2N ZINC000257328699 568723542 /nfs/dbraw/zinc/72/35/42/568723542.db2.gz XGTKEFXLUMRNHD-NKLVEHEPSA-N -1 0 433.469 -0.215 40 0 IBABRM CC(/C=C/[C@@]1(O)[C@]2(C)CO[C@@]1(C)C[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2)=C\C(=O)[O-] ZINC000257553302 291304475 /nfs/dbraw/zinc/30/44/75/291304475.db2.gz 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O=C([O-])c1ccc(Cl)c(S(=O)(=O)N(C[C@H](O)CO)[C@H]2CCS(=O)(=O)C2)c1 ZINC000575426720 568865645 /nfs/dbraw/zinc/86/56/45/568865645.db2.gz YWKPYHIVVMFOIQ-QWRGUYRKSA-N -1 0 427.884 -0.431 40 0 IBABRM O=C([O-])c1ccc(Cl)c(S(=O)(=O)N(C[C@@H](O)CO)[C@H]2CCS(=O)(=O)C2)c1 ZINC000575426721 568865610 /nfs/dbraw/zinc/86/56/10/568865610.db2.gz YWKPYHIVVMFOIQ-WDEREUQCSA-N -1 0 427.884 -0.431 40 0 IBABRM COc1ccc(C(=O)N2C[C@@H]3COCCN3C3(CN(C(=O)COCC(=O)[O-])C3)C2)cc1 ZINC000604382727 557237325 /nfs/dbraw/zinc/23/73/25/557237325.db2.gz ZWIHAXZFUUMYIJ-MRXNPFEDSA-N -1 0 433.461 -0.466 40 0 biogenic,in-vitro IBABRM