smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc3)ccc2[nH+]1 ZINC000001607422 562921619 /nfs/dbraw/zinc/92/16/19/562921619.db2.gz GWIBVUFMBFNYLT-CYBMUJFWSA-N -1 2 458.862 1.717 1 0 JDAFLM CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)C(N)=O ZINC000013674405 562983023 /nfs/dbraw/zinc/98/30/23/562983023.db2.gz KPMMESISHWWXNM-ROUUACIJSA-N -1 2 483.408 1.174 1 0 in-vivo JDAFLM CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(C(F)(F)[P@](=O)([O-])O)cc1)C(N)=O ZINC000013674405 562983024 /nfs/dbraw/zinc/98/30/24/562983024.db2.gz KPMMESISHWWXNM-ROUUACIJSA-N -1 2 483.408 1.174 1 0 in-vivo JDAFLM CNc1nc(Cl)nc2c1ncn2C[C@@H](COP(=O)(OC)OC)CO[P@@](=O)([O-])O ZINC000013864020 563003752 /nfs/dbraw/zinc/00/37/52/563003752.db2.gz VXJKJEPLVWDJDH-MRVPVSSYSA-N -1 2 459.720 1.664 1 0 JDAFLM CNc1nc(Cl)nc2c1ncn2C[C@@H](COP(=O)(OC)OC)CO[P@](=O)([O-])O ZINC000013864020 563003754 /nfs/dbraw/zinc/00/37/54/563003754.db2.gz VXJKJEPLVWDJDH-MRVPVSSYSA-N -1 2 459.720 1.664 1 0 JDAFLM [NH3+]c1cc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CCN2 ZINC000027522512 563045131 /nfs/dbraw/zinc/04/51/31/563045131.db2.gz OYZJAEQJHDLZOE-YOEHRIQHSA-N -1 2 456.499 1.612 1 0 JDAFLM C[C@H](CC[C@H]1CNc2nc(N)[nH+]c(N)c21)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027629827 563047546 /nfs/dbraw/zinc/04/75/46/563047546.db2.gz QKDOCKAXPOPXJW-BYCMXARLSA-N -1 2 456.503 1.782 1 0 JDAFLM C[C@H](CC[C@H]1CNc2[nH+]c(N)nc(N)c21)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027629827 563047547 /nfs/dbraw/zinc/04/75/47/563047547.db2.gz QKDOCKAXPOPXJW-BYCMXARLSA-N -1 2 456.503 1.782 1 0 JDAFLM CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](OC(=O)NC(C)C)[C@@H](CO[P@](=O)([O-])O)O1 ZINC000027639499 563048017 /nfs/dbraw/zinc/04/80/17/563048017.db2.gz LBWNKEMQGZCSLS-OPRDCNLKSA-N -1 2 464.803 1.421 1 0 JDAFLM CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](OC(=O)NC(C)C)[C@@H](CO[P@@](=O)([O-])O)O1 ZINC000027639499 563048016 /nfs/dbraw/zinc/04/80/16/563048016.db2.gz LBWNKEMQGZCSLS-OPRDCNLKSA-N -1 2 464.803 1.421 1 0 JDAFLM CCNC(=O)O[C@@H]1C[C@@H](n2cnc3c2nc(Cl)nc3NC)O[C@@H]1CO[P@@](=O)([O-])O ZINC000027647937 563048411 /nfs/dbraw/zinc/04/84/11/563048411.db2.gz MQNFGUFUZMEZGG-HLTSFMKQSA-N -1 2 450.776 1.033 1 0 JDAFLM CCNC(=O)O[C@@H]1C[C@@H](n2cnc3c2nc(Cl)nc3NC)O[C@@H]1CO[P@](=O)([O-])O ZINC000027647937 563048412 /nfs/dbraw/zinc/04/84/12/563048412.db2.gz MQNFGUFUZMEZGG-HLTSFMKQSA-N -1 2 450.776 1.033 1 0 JDAFLM CC(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(NC3=NC(=O)CN3)c2)cc1)C(=O)[O-] ZINC000029311787 563099864 /nfs/dbraw/zinc/09/98/64/563099864.db2.gz HAVKADYFCFXNIM-SFHVURJKSA-N -1 2 467.482 1.967 1 0 JDAFLM CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@@H]1[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000014976250 563010386 /nfs/dbraw/zinc/01/03/86/563010386.db2.gz YWCPOAHEVGIUKQ-HOJAQTOUSA-N -1 2 476.470 1.619 1 0 JDAFLM CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@@H]1[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000014976250 563010387 /nfs/dbraw/zinc/01/03/87/563010387.db2.gz YWCPOAHEVGIUKQ-HOJAQTOUSA-N -1 2 476.470 1.619 1 0 JDAFLM C[C@@H](CC[C@H]1CNc2nc(N)[nH+]c(N)c21)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027629822 563047500 /nfs/dbraw/zinc/04/75/00/563047500.db2.gz QKDOCKAXPOPXJW-TUKIKUTGSA-N -1 2 456.503 1.782 1 0 JDAFLM C[C@@H](CC[C@H]1CNc2[nH+]c(N)nc(N)c21)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027629822 563047501 /nfs/dbraw/zinc/04/75/01/563047501.db2.gz QKDOCKAXPOPXJW-TUKIKUTGSA-N -1 2 456.503 1.782 1 0 JDAFLM C[C@](CCC(=O)[O-])(NC(=O)c1ccc(CC[C@H]2CNc3nc(N)[nH+]c(N)c3C2)s1)C(=O)[O-] ZINC000027880451 563052643 /nfs/dbraw/zinc/05/26/43/563052643.db2.gz KHOJROSRJZQVSX-CFMSYZGJSA-N -1 2 462.532 1.357 1 0 JDAFLM C[C@](CCC(=O)[O-])(NC(=O)c1ccc(CC[C@H]2CNc3[nH+]c(N)nc(N)c3C2)s1)C(=O)[O-] ZINC000027880451 563052644 /nfs/dbraw/zinc/05/26/44/563052644.db2.gz KHOJROSRJZQVSX-CFMSYZGJSA-N -1 2 462.532 1.357 1 0 JDAFLM CC(C)C[C@H](NC(=O)/C=C/c1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N1CCC[C@H]1C(N)=O ZINC000045287150 563184213 /nfs/dbraw/zinc/18/42/13/563184213.db2.gz MYAWYPJWTGJXHG-RRUDCUFVSA-N -1 2 453.432 1.179 1 0 JDAFLM CC(C)C[C@H](NC(=O)/C=C/c1ccc(O[P@](=O)([O-])O)cc1)C(=O)N1CCC[C@H]1C(N)=O ZINC000045287150 563184214 /nfs/dbraw/zinc/18/42/14/563184214.db2.gz MYAWYPJWTGJXHG-RRUDCUFVSA-N -1 2 453.432 1.179 1 0 JDAFLM O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO[P@@](=O)([O-])O)O2)cc1-c1ccc(OCc2ccccc2)cc1 ZINC000169713166 581098049 /nfs/dbraw/zinc/09/80/49/581098049.db2.gz WBQVPNGHCJTSSK-AQNXPRMDSA-N -1 2 490.405 1.540 1 0 JDAFLM O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO[P@](=O)([O-])O)O2)cc1-c1ccc(OCc2ccccc2)cc1 ZINC000169713166 581098050 /nfs/dbraw/zinc/09/80/50/581098050.db2.gz WBQVPNGHCJTSSK-AQNXPRMDSA-N -1 2 490.405 1.540 1 0 JDAFLM O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO[P@@](=O)([O-])O)O2)cc1-c1ccc(OCc2ccccc2)cc1 ZINC000169713167 581098081 /nfs/dbraw/zinc/09/80/81/581098081.db2.gz WBQVPNGHCJTSSK-VAMGGRTRSA-N -1 2 490.405 1.540 1 0 JDAFLM O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO[P@](=O)([O-])O)O2)cc1-c1ccc(OCc2ccccc2)cc1 ZINC000169713167 581098082 /nfs/dbraw/zinc/09/80/82/581098082.db2.gz WBQVPNGHCJTSSK-VAMGGRTRSA-N -1 2 490.405 1.540 1 0 JDAFLM O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)([O-])O)O2)cc1-c1ccc(OCc2ccccc2)cc1 ZINC000036350159 581098187 /nfs/dbraw/zinc/09/81/87/581098187.db2.gz WBQVPNGHCJTSSK-AABGKKOBSA-N -1 2 490.405 1.540 1 0 JDAFLM O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO[P@](=O)([O-])O)O2)cc1-c1ccc(OCc2ccccc2)cc1 ZINC000036350159 581098188 /nfs/dbraw/zinc/09/81/88/581098188.db2.gz WBQVPNGHCJTSSK-AABGKKOBSA-N -1 2 490.405 1.540 1 0 JDAFLM CCNC(=O)O[C@@H]1C[C@H](n2cnc3c2nc(Cl)nc3NC)O[C@@H]1CO[P@](=O)([O-])O ZINC000027647941 563048420 /nfs/dbraw/zinc/04/84/20/563048420.db2.gz MQNFGUFUZMEZGG-IWSPIJDZSA-N -1 2 450.776 1.033 1 0 JDAFLM CCNC(=O)O[C@@H]1C[C@H](n2cnc3c2nc(Cl)nc3NC)O[C@@H]1CO[P@@](=O)([O-])O ZINC000027647941 563048419 /nfs/dbraw/zinc/04/84/19/563048419.db2.gz MQNFGUFUZMEZGG-IWSPIJDZSA-N -1 2 450.776 1.033 1 0 JDAFLM C[C@](CCC(=O)[O-])(NC(=O)c1ccc(CC[C@@H]2CNc3nc(N)[nH+]c(N)c3C2)s1)C(=O)[O-] ZINC000027880447 563052615 /nfs/dbraw/zinc/05/26/15/563052615.db2.gz KHOJROSRJZQVSX-WVDJIFEKSA-N -1 2 462.532 1.357 1 0 JDAFLM C[C@](CCC(=O)[O-])(NC(=O)c1ccc(CC[C@@H]2CNc3[nH+]c(N)nc(N)c3C2)s1)C(=O)[O-] ZINC000027880447 563052616 /nfs/dbraw/zinc/05/26/16/563052616.db2.gz KHOJROSRJZQVSX-WVDJIFEKSA-N -1 2 462.532 1.357 1 0 JDAFLM O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])O)O2)cc1-c1ccc(OCc2ccccc2)cc1 ZINC000036350156 581098174 /nfs/dbraw/zinc/09/81/74/581098174.db2.gz WBQVPNGHCJTSSK-SLFFLAALSA-N -1 2 490.405 1.540 1 0 JDAFLM O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO[P@](=O)([O-])O)O2)cc1-c1ccc(OCc2ccccc2)cc1 ZINC000036350156 581098175 /nfs/dbraw/zinc/09/81/75/581098175.db2.gz WBQVPNGHCJTSSK-SLFFLAALSA-N -1 2 490.405 1.540 1 0 JDAFLM CNc1nc(Cl)nc2c1ncn2C[C@H](COP(=O)(OC)OC)CO[P@@](=O)([O-])O ZINC000013864019 563003768 /nfs/dbraw/zinc/00/37/68/563003768.db2.gz VXJKJEPLVWDJDH-QMMMGPOBSA-N -1 2 459.720 1.664 1 0 JDAFLM CNc1nc(Cl)nc2c1ncn2C[C@H](COP(=O)(OC)OC)CO[P@](=O)([O-])O ZINC000013864019 563003769 /nfs/dbraw/zinc/00/37/69/563003769.db2.gz VXJKJEPLVWDJDH-QMMMGPOBSA-N -1 2 459.720 1.664 1 0 JDAFLM C[C@](CCC(=O)[O-])(NC(=O)c1ccc(CC[C@H]2CNc3nc(N)[nH+]c(N)c3C2)cc1)C(=O)[O-] ZINC000027864398 563052332 /nfs/dbraw/zinc/05/23/32/563052332.db2.gz OTSGPZJZRLKKGY-MCMMXHMISA-N -1 2 456.503 1.296 1 0 JDAFLM C[C@](CCC(=O)[O-])(NC(=O)c1ccc(CC[C@H]2CNc3[nH+]c(N)nc(N)c3C2)cc1)C(=O)[O-] ZINC000027864398 563052333 /nfs/dbraw/zinc/05/23/33/563052333.db2.gz OTSGPZJZRLKKGY-MCMMXHMISA-N -1 2 456.503 1.296 1 0 JDAFLM NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(O[P@@](=O)([O-])O)cc1)CC3 ZINC000040918581 563156403 /nfs/dbraw/zinc/15/64/03/563156403.db2.gz UECRKCWZGHOARV-DVUPZSMESA-N -1 2 471.406 1.046 1 0 JDAFLM NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(O[P@](=O)([O-])O)cc1)CC3 ZINC000040918581 563156405 /nfs/dbraw/zinc/15/64/05/563156405.db2.gz UECRKCWZGHOARV-DVUPZSMESA-N -1 2 471.406 1.046 1 0 JDAFLM CC[C@H](C[C@H]1CNc2nc(N)[nH+]c(N)c2N1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000058609694 563208467 /nfs/dbraw/zinc/20/84/67/563208467.db2.gz BPVKTBUBZOBDHE-BYCMXARLSA-N -1 2 471.518 1.479 1 0 JDAFLM CC[C@H](C[C@H]1CNc2[nH+]c(N)nc(N)c2N1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000058609694 563208468 /nfs/dbraw/zinc/20/84/68/563208468.db2.gz BPVKTBUBZOBDHE-BYCMXARLSA-N -1 2 471.518 1.479 1 0 JDAFLM CC[C@H](C[C@@H]1CNc2nc(N)[nH+]c(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000026005518 563021464 /nfs/dbraw/zinc/02/14/64/563021464.db2.gz BPVKTBUBZOBDHE-DFBGVHRSSA-N -1 2 471.518 1.479 1 0 JDAFLM CC[C@H](C[C@@H]1CNc2[nH+]c(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000026005518 563021466 /nfs/dbraw/zinc/02/14/66/563021466.db2.gz BPVKTBUBZOBDHE-DFBGVHRSSA-N -1 2 471.518 1.479 1 0 JDAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)NCc1cccc(NC(N)=O)c1 ZINC000026717391 563033684 /nfs/dbraw/zinc/03/36/84/563033684.db2.gz VJCSXAUENNDTNJ-KRWDZBQOSA-N -1 2 450.388 1.012 1 0 JDAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)NCc1cccc(NC(N)=O)c1 ZINC000026717391 563033685 /nfs/dbraw/zinc/03/36/85/563033685.db2.gz VJCSXAUENNDTNJ-KRWDZBQOSA-N -1 2 450.388 1.012 1 0 JDAFLM [NH3+]c1cc2c(c(=O)[nH]1)C[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CCN2 ZINC000027522510 563045121 /nfs/dbraw/zinc/04/51/21/563045121.db2.gz OYZJAEQJHDLZOE-PBHICJAKSA-N -1 2 456.499 1.612 1 0 JDAFLM C[C@H](CC[C@@H]1CNc2nc(N)[nH+]c(N)c21)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027629817 563047511 /nfs/dbraw/zinc/04/75/11/563047511.db2.gz QKDOCKAXPOPXJW-KCPJHIHWSA-N -1 2 456.503 1.782 1 0 JDAFLM C[C@H](CC[C@@H]1CNc2[nH+]c(N)nc(N)c21)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027629817 563047512 /nfs/dbraw/zinc/04/75/12/563047512.db2.gz QKDOCKAXPOPXJW-KCPJHIHWSA-N -1 2 456.503 1.782 1 0 JDAFLM CC[C@H](C[C@@H]1CNc2nc(N)[nH+]c(N)c2N1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000253848861 581094261 /nfs/dbraw/zinc/09/42/61/581094261.db2.gz BPVKTBUBZOBDHE-KCPJHIHWSA-N -1 2 471.518 1.479 1 0 JDAFLM CC[C@H](C[C@@H]1CNc2[nH+]c(N)nc(N)c2N1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000253848861 581094262 /nfs/dbraw/zinc/09/42/62/581094262.db2.gz BPVKTBUBZOBDHE-KCPJHIHWSA-N -1 2 471.518 1.479 1 0 JDAFLM O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O)O2)cc1-c1ccc(OCc2ccccc2)cc1 ZINC000169320531 581098133 /nfs/dbraw/zinc/09/81/33/581098133.db2.gz WBQVPNGHCJTSSK-XUVXKRRUSA-N -1 2 490.405 1.540 1 0 JDAFLM O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O)O2)cc1-c1ccc(OCc2ccccc2)cc1 ZINC000169320531 581098134 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CNc1nc(Cl)nc2c1ncn2[C@@H]1C[C@@H](OC(=O)NC(C)C)[C@@H](CO[P@](=O)([O-])O)O1 ZINC000027639492 563048033 /nfs/dbraw/zinc/04/80/33/563048033.db2.gz LBWNKEMQGZCSLS-BBBLOLIVSA-N -1 2 464.803 1.421 1 0 JDAFLM Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc3)ccc2[nH+]1 ZINC000027703706 563049430 /nfs/dbraw/zinc/04/94/30/563049430.db2.gz GWIBVUFMBFNYLT-ZDUSSCGKSA-N -1 2 458.862 1.717 1 0 JDAFLM CC[C@@H](C[C@H]1CNc2nc(N)[nH+]c(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000026005524 581094202 /nfs/dbraw/zinc/09/42/02/581094202.db2.gz BPVKTBUBZOBDHE-CQDKDKBSSA-N -1 2 471.518 1.479 1 0 JDAFLM CC[C@@H](C[C@H]1CNc2[nH+]c(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000026005524 581094203 /nfs/dbraw/zinc/09/42/03/581094203.db2.gz BPVKTBUBZOBDHE-CQDKDKBSSA-N -1 2 471.518 1.479 1 0 JDAFLM CC[C@@H](C[C@@H]1CNc2nc(N)[nH+]c(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000026005510 581094275 /nfs/dbraw/zinc/09/42/75/581094275.db2.gz 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