smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000001575535 204012599 /nfs/dbraw/zinc/01/25/99/204012599.db2.gz AFWYPMDMDYCKMD-KGLIPLIRSA-N -1 1 351.403 -0.006 10 0 FBAEMM Nc1ccc(S(=O)(=O)Nc2c(N)nc(SCC(=O)[O-])[nH]c2=O)cc1 ZINC000001591077 484448285 /nfs/dbraw/zinc/44/82/85/484448285.db2.gz VFGKWARMPLATQJ-UHFFFAOYSA-N -1 1 371.400 -0.088 10 0 FBAEMM COC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1 ZINC000003830462 204112134 /nfs/dbraw/zinc/11/21/34/204112134.db2.gz RDMOROXKXONCAL-UEKVPHQBSA-N -1 1 365.411 -0.067 10 0 in-man FBAEMM CC(C)C[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)[O-] ZINC000004899757 484086426 /nfs/dbraw/zinc/08/64/26/484086426.db2.gz KOKYCSGKPFXHAU-RYUDHWBXSA-N -1 1 358.439 -0.792 10 0 FBAEMM O=C([O-])CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)c1ccccc1 ZINC000013529832 220072057 /nfs/dbraw/zinc/07/20/57/220072057.db2.gz DSDFKIFTUAUOTB-ZDUSSCGKSA-N -1 1 373.369 -0.932 10 0 FBAEMM CSCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN)C(=O)[O-] ZINC000013541431 210234481 /nfs/dbraw/zinc/23/44/81/210234481.db2.gz MXIULRKNFSCJHT-CHWSQXEVSA-N -1 1 353.444 -0.005 10 0 FBAEMM CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN)C(=O)[O-] ZINC000013541432 220071991 /nfs/dbraw/zinc/07/19/91/220071991.db2.gz MXIULRKNFSCJHT-QWHCGFSZSA-N -1 1 353.444 -0.005 10 0 FBAEMM CSCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)[O-] ZINC000013541433 220072044 /nfs/dbraw/zinc/07/20/44/220072044.db2.gz MXIULRKNFSCJHT-OLZOCXBDSA-N -1 1 353.444 -0.005 10 0 FBAEMM CCCc1cc(=O)[n-]c(=S)n1[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]1O ZINC000022066148 220375401 /nfs/dbraw/zinc/37/54/01/220375401.db2.gz MPPRVQRSSRVWGG-HHHUOAJASA-N -1 1 360.388 -0.989 10 0 in-vitro FBAEMM C[NH+]1CCN([C@H]2CC(=O)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)CC1 ZINC000023476965 211390084 /nfs/dbraw/zinc/39/00/84/211390084.db2.gz FNCCADWZXJEMIZ-ZDUSSCGKSA-N -1 1 361.354 -0.038 10 0 FBAEMM C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000036488411 483493070 /nfs/dbraw/zinc/49/30/70/483493070.db2.gz AVYVKJMBNLPWRX-WFBYXXMGSA-N -1 1 362.386 -0.896 10 0 FBAEMM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000039830691 208367793 /nfs/dbraw/zinc/36/77/93/208367793.db2.gz DXYWRYQRKPIGGU-BPNCWPANSA-N -1 1 351.403 -0.008 10 0 FBAEMM Cc1ncc([N+](=O)[O-])n1C[C@@H](C[NH+]1CCOCC1)OP(=O)([O-])[O-] ZINC000059030766 484855409 /nfs/dbraw/zinc/85/54/09/484855409.db2.gz CCDHHPOGWLYHAX-SNVBAGLBSA-N -1 1 350.268 -0.090 10 0 FBAEMM CCNc1nc(NCC)[n-]c(=NNC(=S)N[C@@H]2CCS(=O)(=O)C2)n1 ZINC000073667129 660426753 /nfs/dbraw/zinc/42/67/53/660426753.db2.gz CNTKVTGZGXOAPE-MRVPVSSYSA-N -1 1 374.496 -0.287 10 0 FBAEMM CCNc1nc(NCC)[n-]c(=NNC(=S)N[C@H]2CCS(=O)(=O)C2)n1 ZINC000073667135 660426672 /nfs/dbraw/zinc/42/66/72/660426672.db2.gz CNTKVTGZGXOAPE-QMMMGPOBSA-N -1 1 374.496 -0.287 10 0 FBAEMM CS(=O)(=O)N1CCN(C(=O)c2cnc(-c3cccnc3)[n-]c2=O)CC1 ZINC000092061562 209014312 /nfs/dbraw/zinc/01/43/12/209014312.db2.gz GDQZZSLEFCRHIJ-UHFFFAOYSA-N -1 1 363.399 -0.038 10 0 FBAEMM CC(C)(C)c1ncc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)c(=O)[n-]1 ZINC000092065814 209016183 /nfs/dbraw/zinc/01/61/83/209016183.db2.gz NKRXIEUTVSUDGT-UHFFFAOYSA-N -1 1 370.475 -0.130 10 0 FBAEMM CN(C)c1ncc(CN2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)[O-])C2)s1 ZINC000096151439 661832483 /nfs/dbraw/zinc/83/24/83/661832483.db2.gz JPGIWGXFBRZXFI-QMTHXVAHSA-N -1 1 374.488 -0.013 10 0 FBAEMM C[NH+]1CCN([C@@H]2CC(=O)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)CC1 ZINC000102312356 222294031 /nfs/dbraw/zinc/29/40/31/222294031.db2.gz FNCCADWZXJEMIZ-CYBMUJFWSA-N -1 1 361.354 -0.038 10 0 FBAEMM CCC[C@@H](NCC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1)C(=O)[O-] ZINC000262246583 243305126 /nfs/dbraw/zinc/30/51/26/243305126.db2.gz CMRXLLMVZXJUKL-CYBMUJFWSA-N -1 1 356.467 -0.112 10 0 FBAEMM CCC[C@H](NCC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1)C(=O)[O-] ZINC000262246584 243305518 /nfs/dbraw/zinc/30/55/18/243305518.db2.gz CMRXLLMVZXJUKL-ZDUSSCGKSA-N -1 1 356.467 -0.112 10 0 FBAEMM CCOC(=O)c1c[n-]nc1S(=O)(=O)NC1CC([N@@H+](CC)CC(=O)[O-])C1 ZINC000262456690 243318306 /nfs/dbraw/zinc/31/83/06/243318306.db2.gz IAVRKCXCMOXKEJ-UHFFFAOYSA-N -1 1 374.419 -0.198 10 0 FBAEMM CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)c2ccc(S(=O)(=O)[N-]C)o2)C1 ZINC000262727619 243334196 /nfs/dbraw/zinc/33/41/96/243334196.db2.gz TZCIGZGDLGBFST-UHFFFAOYSA-N -1 1 359.404 -0.145 10 0 FBAEMM CC[N@H+](CC(=O)[O-])C1CC(NC(=O)c2ccc(S(=O)(=O)[N-]C)o2)C1 ZINC000262727619 243334191 /nfs/dbraw/zinc/33/41/91/243334191.db2.gz TZCIGZGDLGBFST-UHFFFAOYSA-N -1 1 359.404 -0.145 10 0 FBAEMM CCc1cc(C(=O)N2CCO[C@@H](CN(CC(=O)[O-])S(C)(=O)=O)C2)n[nH]1 ZINC000263010522 243343184 /nfs/dbraw/zinc/34/31/84/243343184.db2.gz YQBRDLLJYWEODF-LLVKDONJSA-N -1 1 374.419 -0.841 10 0 FBAEMM CCc1cc(C(=O)N2CCO[C@H](CN(CC(=O)[O-])S(C)(=O)=O)C2)n[nH]1 ZINC000263010524 243343434 /nfs/dbraw/zinc/34/34/34/243343434.db2.gz YQBRDLLJYWEODF-NSHDSACASA-N -1 1 374.419 -0.841 10 0 FBAEMM Cc1nc(S(=O)(=O)[N-][C@H]2CCOC[C@H]2O)c(Br)n1C ZINC000706770836 660508494 /nfs/dbraw/zinc/50/84/94/660508494.db2.gz VCUBHIZMPRLHDZ-JGVFFNPUSA-N -1 1 354.226 -0.081 10 0 FBAEMM Cc1nc(S(=O)(=O)[N-][C@@H]2CCOC[C@@H]2O)c(Br)n1C ZINC000706770837 660508575 /nfs/dbraw/zinc/50/85/75/660508575.db2.gz VCUBHIZMPRLHDZ-SFYZADRCSA-N -1 1 354.226 -0.081 10 0 FBAEMM Cc1nc(S(=O)(=O)[N-][C@H]2CCOC[C@@H]2O)c(Br)n1C ZINC000706770838 660508558 /nfs/dbraw/zinc/50/85/58/660508558.db2.gz VCUBHIZMPRLHDZ-YUMQZZPRSA-N -1 1 354.226 -0.081 10 0 FBAEMM