smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1Cc2ccccc2C[C@H]1CNC(=O)NCc1nn[nH]n1 ZINC000426538389 257246928 /nfs/dbraw/zinc/24/69/28/257246928.db2.gz LPRFVCLLEMUWOI-LBPRGKRZSA-N -1 2 301.354 0.056 50 0 DCAALM C[N@H+]1Cc2ccccc2C[C@H]1CNC(=O)NCc1nn[nH]n1 ZINC000426538389 257246930 /nfs/dbraw/zinc/24/69/30/257246930.db2.gz LPRFVCLLEMUWOI-LBPRGKRZSA-N -1 2 301.354 0.056 50 0 DCAALM O=C(COc1ccccc1[P@](=O)([O-])O)NCc1ccco1 ZINC000013626365 395688734 /nfs/dbraw/zinc/68/87/34/395688734.db2.gz FYCFTISCHVKXNS-UHFFFAOYSA-N -1 2 311.230 0.778 50 0 DCAALM O=C(COc1ccccc1[P@@](=O)([O-])O)NCc1ccco1 ZINC000013626365 395688735 /nfs/dbraw/zinc/68/87/35/395688735.db2.gz FYCFTISCHVKXNS-UHFFFAOYSA-N -1 2 311.230 0.778 50 0 DCAALM Cc1nc(=NC(=O)N[C@@H](C)[C@@H]2C[C@H](C(=O)[O-])C2(C)C)[nH]n1C ZINC000653545539 418087299 /nfs/dbraw/zinc/08/72/99/418087299.db2.gz DORYXCFTASQSOV-UJNFCWOMSA-N -1 2 309.370 0.802 50 0 DCAALM CCC(Nc1cccc(C(=O)[O-])c1)=C1C(=O)NC(=O)NC1=O ZINC000101041095 395763786 /nfs/dbraw/zinc/76/37/86/395763786.db2.gz HQIFEYHLVGFZAC-UHFFFAOYSA-N -1 2 303.274 0.827 50 0 DCAALM CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC000037828230 395729299 /nfs/dbraw/zinc/72/92/99/395729299.db2.gz ONFAOOKKYIVFNF-BQBZGAKWSA-N -1 2 307.331 0.664 50 0 DCAALM O=C(NCCc1nn[nH]n1)[C@@H]1CCCC[N@@H+]1Cc1ccccc1 ZINC000244899836 395926183 /nfs/dbraw/zinc/92/61/83/395926183.db2.gz ZRGXZTLEXYTUDW-AWEZNQCLSA-N -1 2 314.393 0.913 50 0 DCAALM O=C(NCCc1nn[nH]n1)[C@@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000244899836 395926187 /nfs/dbraw/zinc/92/61/87/395926187.db2.gz ZRGXZTLEXYTUDW-AWEZNQCLSA-N -1 2 314.393 0.913 50 0 DCAALM O=C([O-])c1nn(-c2cc(Cl)cc(Cl)c2)c(=O)[nH]c1=O ZINC000071769492 304284074 /nfs/dbraw/zinc/28/40/74/304284074.db2.gz IWJBXPAXDMNDIK-UHFFFAOYSA-N -1 2 302.073 0.926 50 0 DCAALM C[N@H+]1CCN(C(=O)CCc2n[nH]c3c2CCCC3)C[C@H]1C(=O)[O-] ZINC000067871738 396036938 /nfs/dbraw/zinc/03/69/38/396036938.db2.gz LTBKSKYMSWGZHK-AWEZNQCLSA-N -1 2 320.393 0.448 50 0 DCAALM O=C([O-])CCn1cc(C[N@@H+]2CCc3nc[nH]c3[C@H]2C(=O)[O-])cn1 ZINC000072473346 191175534 /nfs/dbraw/zinc/17/55/34/191175534.db2.gz FALOZOJCJSFVEQ-ZDUSSCGKSA-N -1 2 319.321 0.265 50 0 DCAALM O=C([O-])CCn1cc(C[N@H+]2CCc3nc[nH]c3[C@H]2C(=O)[O-])cn1 ZINC000072473346 191175536 /nfs/dbraw/zinc/17/55/36/191175536.db2.gz FALOZOJCJSFVEQ-ZDUSSCGKSA-N -1 2 319.321 0.265 50 0 DCAALM Cc1c(F)cc(C(=O)[O-])cc1S(=O)(=O)Nc1nnn(C)n1 ZINC000127110770 395915150 /nfs/dbraw/zinc/91/51/50/395915150.db2.gz UNFQFCIGKXEQGT-UHFFFAOYSA-N -1 2 315.286 0.157 50 0 DCAALM COc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCC(=O)[O-] ZINC000003983249 395682555 /nfs/dbraw/zinc/68/25/55/395682555.db2.gz CVIJPJMBTSUMCJ-QPUJVOFHSA-N -1 2 313.331 0.947 50 0 DCAALM O=C([O-])CCn1cc(C[N@@H+]2CCc3nc[nH]c3[C@@H]2C(=O)[O-])cn1 ZINC000072473345 191176057 /nfs/dbraw/zinc/17/60/57/191176057.db2.gz FALOZOJCJSFVEQ-CYBMUJFWSA-N -1 2 319.321 0.265 50 0 DCAALM O=C([O-])CCn1cc(C[N@H+]2CCc3nc[nH]c3[C@@H]2C(=O)[O-])cn1 ZINC000072473345 191176059 /nfs/dbraw/zinc/17/60/59/191176059.db2.gz FALOZOJCJSFVEQ-CYBMUJFWSA-N -1 2 319.321 0.265 50 0 DCAALM O=C([O-])c1cc(NC(=O)C[C@H]2SC(=O)NC2=O)ccc1O ZINC000005346721 181232511 /nfs/dbraw/zinc/23/25/11/181232511.db2.gz XWKYVCRMRMMZPI-MRVPVSSYSA-N -1 2 310.287 0.771 50 0 DCAALM C[N@@H+]1C[C@@H](NC(=O)C[NH+]2CCc3ccccc3C2)C[C@H]1C(=O)[O-] ZINC000252488270 396020614 /nfs/dbraw/zinc/02/06/14/396020614.db2.gz IOKDMGMVKONTGB-GJZGRUSLSA-N -1 2 317.389 0.318 50 0 DCAALM O=C([O-])c1cc(O)ccc1NC(=O)C[C@@H]1SC(=O)NC1=O ZINC000005347004 181232528 /nfs/dbraw/zinc/23/25/28/181232528.db2.gz BYRZLSQEYQPUKJ-QMMMGPOBSA-N -1 2 310.287 0.771 50 0 DCAALM CC(C)Cc1nc(C[N@@H+]2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)no1 ZINC001704325138 1179973534 /nfs/dbraw/zinc/97/35/34/1179973534.db2.gz JCIDTJCRZCEYMK-OKILXGFUSA-N -1 2 309.322 0.629 50 0 DCAALM CC(C)Cc1nc(C[N@H+]2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)no1 ZINC001704325138 1179973539 /nfs/dbraw/zinc/97/35/39/1179973539.db2.gz JCIDTJCRZCEYMK-OKILXGFUSA-N -1 2 309.322 0.629 50 0 DCAALM O=C(c1c(O)cccc1O)N1CC[NH+](CCn2cncn2)CC1 ZINC000067872633 396037150 /nfs/dbraw/zinc/03/71/50/396037150.db2.gz KSFAWBBHDQPGNG-UHFFFAOYSA-N -1 2 317.349 0.147 50 0 DCAALM O=C([O-])c1cc(O)ccc1NC(=O)C[C@H]1SC(=O)NC1=O ZINC000005347002 181232378 /nfs/dbraw/zinc/23/23/78/181232378.db2.gz BYRZLSQEYQPUKJ-MRVPVSSYSA-N -1 2 310.287 0.771 50 0 DCAALM Cc1cc2ncc(C(=O)N[C@H](C(=O)[O-])C(C)(C)C)c(=O)n2[nH]1 ZINC000426691351 257244529 /nfs/dbraw/zinc/24/45/29/257244529.db2.gz VRJPIZXYLHPYDC-SNVBAGLBSA-N -1 2 306.322 0.560 50 0 DCAALM CCCCC[N@H+](C)CCC(O)(P(=O)([O-])O)P(=O)([O-])O ZINC000001533877 395680976 /nfs/dbraw/zinc/68/09/76/395680976.db2.gz MPBVHIBUJCELCL-UHFFFAOYSA-N -1 2 319.231 0.500 50 0 fda DCAALM CCCCC[N@@H+](C)CCC(O)(P(=O)([O-])O)P(=O)([O-])O ZINC000001533877 395680977 /nfs/dbraw/zinc/68/09/77/395680977.db2.gz MPBVHIBUJCELCL-UHFFFAOYSA-N -1 2 319.231 0.500 50 0 fda DCAALM O=C([O-])c1ccc(NC(=O)C[C@H]2SC(=O)NC2=O)cc1O ZINC000005347684 181232913 /nfs/dbraw/zinc/23/29/13/181232913.db2.gz WJRFGKVAGHNMIO-MRVPVSSYSA-N -1 2 310.287 0.771 50 0 DCAALM Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2nnn(C)n2)c1C ZINC000127100883 545773358 /nfs/dbraw/zinc/77/33/58/545773358.db2.gz ANUYAVCCJTVBSZ-UHFFFAOYSA-N -1 2 311.323 0.326 50 0 DCAALM COc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCC(=O)[O-] ZINC000003983248 395682531 /nfs/dbraw/zinc/68/25/31/395682531.db2.gz CVIJPJMBTSUMCJ-UFBFGSQYSA-N -1 2 313.331 0.947 50 0 DCAALM Cn1nnc(NS(=O)(=O)c2ccc(CCC(=O)[O-])cc2)n1 ZINC000127099918 395915113 /nfs/dbraw/zinc/91/51/13/395915113.db2.gz IPFVCWRHNJXQRO-UHFFFAOYSA-N -1 2 311.323 0.028 50 0 DCAALM Cc1cc(C(=O)N2CCC[C@@H]2C(=O)[O-])[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000269092022 301095500 /nfs/dbraw/zinc/09/55/00/301095500.db2.gz UYDRAGLTBSOTOV-MRVPVSSYSA-N -1 2 318.289 0.434 50 0 DCAALM Cc1cc(S(=O)(=O)Nc2nnn(C)n2)cc(C(=O)[O-])c1F ZINC000127107101 395914988 /nfs/dbraw/zinc/91/49/88/395914988.db2.gz CRFXWQHMVJRBIS-UHFFFAOYSA-N -1 2 315.286 0.157 50 0 DCAALM C[N@H+]1CCN(C(=O)CCc2n[nH]c3c2CCCC3)C[C@@H]1C(=O)[O-] ZINC000067871737 396037456 /nfs/dbraw/zinc/03/74/56/396037456.db2.gz LTBKSKYMSWGZHK-CQSZACIVSA-N -1 2 320.393 0.448 50 0 DCAALM CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)[C@@H]1C[C@@H]1C(=O)[O-] ZINC000037828229 395729518 /nfs/dbraw/zinc/72/95/18/395729518.db2.gz ONFAOOKKYIVFNF-RQJHMYQMSA-N -1 2 307.331 0.664 50 0 DCAALM CCCn1c(=O)[nH]c(O)c([C@H]2[NH2+]CCc3ccccc32)c1=O ZINC000020567685 415155238 /nfs/dbraw/zinc/15/52/38/415155238.db2.gz YPBRTCKFSSBNMX-ZDUSSCGKSA-N -1 2 301.346 0.887 50 0 DCAALM CCCn1c(O)c([C@H]2[NH2+]CCc3ccccc32)c(=O)[nH]c1=O ZINC000020567685 415155241 /nfs/dbraw/zinc/15/52/41/415155241.db2.gz YPBRTCKFSSBNMX-ZDUSSCGKSA-N -1 2 301.346 0.887 50 0 DCAALM CC(C)c1nc(N(C)C[C@@H](C)c2nn[nH]n2)nc(N(C)C)[nH+]1 ZINC000129866465 196081433 /nfs/dbraw/zinc/08/14/33/196081433.db2.gz SDGWNSJKOKUOOX-SECBINFHSA-N -1 2 305.390 0.814 50 0 DCAALM CC(C)c1nc(N(C)C)nc(N(C)C[C@@H](C)c2nn[nH]n2)[nH+]1 ZINC000129866465 196081435 /nfs/dbraw/zinc/08/14/35/196081435.db2.gz SDGWNSJKOKUOOX-SECBINFHSA-N -1 2 305.390 0.814 50 0 DCAALM C[N@@H+]1Cc2ccccc2C[C@@H]1CNC(=O)NCc1nn[nH]n1 ZINC000426538386 257247101 /nfs/dbraw/zinc/24/71/01/257247101.db2.gz LPRFVCLLEMUWOI-GFCCVEGCSA-N -1 2 301.354 0.056 50 0 DCAALM C[N@H+]1Cc2ccccc2C[C@@H]1CNC(=O)NCc1nn[nH]n1 ZINC000426538386 257247103 /nfs/dbraw/zinc/24/71/03/257247103.db2.gz LPRFVCLLEMUWOI-GFCCVEGCSA-N -1 2 301.354 0.056 50 0 DCAALM O=C(COc1ccccc1[P@](=O)([O-])O)NC[C@H]1CCCO1 ZINC000009486320 395685450 /nfs/dbraw/zinc/68/54/50/395685450.db2.gz CRYSMTUBZGNTHE-SNVBAGLBSA-N -1 2 315.262 0.164 50 0 DCAALM O=C(COc1ccccc1[P@@](=O)([O-])O)NC[C@H]1CCCO1 ZINC000009486320 395685451 /nfs/dbraw/zinc/68/54/51/395685451.db2.gz CRYSMTUBZGNTHE-SNVBAGLBSA-N -1 2 315.262 0.164 50 0 DCAALM C[N@H+]1C[C@@H](NC(=O)CC2=CSC3=[NH+]CCCN23)C[C@H]1C(=O)[O-] ZINC000244882841 395926140 /nfs/dbraw/zinc/92/61/40/395926140.db2.gz YAEYXQMNUDXVPV-ONGXEEELSA-N -1 2 324.406 0.300 50 0 DCAALM O=C([O-])c1cc(NC(=O)C[C@@H]2SC(=O)NC2=O)ccc1O ZINC000005346723 181232556 /nfs/dbraw/zinc/23/25/56/181232556.db2.gz XWKYVCRMRMMZPI-QMMMGPOBSA-N -1 2 310.287 0.771 50 0 DCAALM Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)Nc2cnn(C)c2)c1 ZINC000058244451 184093663 /nfs/dbraw/zinc/09/36/63/184093663.db2.gz LZYCDWSJYKLWIE-UHFFFAOYSA-N -1 2 311.319 0.933 50 0 DCAALM Cc1cc(=O)[nH]c(NCCNC(=O)c2[nH]nc3c2CCC3)n1 ZINC000215339497 416327107 /nfs/dbraw/zinc/32/71/07/416327107.db2.gz HUCCHIVJFAPIEH-UHFFFAOYSA-N -1 2 302.338 0.132 50 0 DCAALM Cc1nc(C)c(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])s1 ZINC000538742580 287884261 /nfs/dbraw/zinc/88/42/61/287884261.db2.gz AVJUHDTWJQPCAU-UHFFFAOYSA-N -1 2 316.364 0.992 50 0 DCAALM COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)[O-])c2=O ZINC000016942352 257242834 /nfs/dbraw/zinc/24/28/34/257242834.db2.gz IQDYEZXSYUIDDX-UHFFFAOYSA-N -1 2 308.315 0.947 50 0 DCAALM C[N@H+]1C[C@@H](NC(=O)C[NH+]2Cc3ccccc3C2)C[C@H]1C(=O)[O-] ZINC000426581068 257246116 /nfs/dbraw/zinc/24/61/16/257246116.db2.gz ZAWUNTHUFBKJBP-KBPBESRZSA-N -1 2 303.362 0.276 50 0 DCAALM O=C([O-])c1ccc2c(c1)C(=O)N(NC(=O)c1ccco1)C2=O ZINC000000237500 395680080 /nfs/dbraw/zinc/68/00/80/395680080.db2.gz OUBWEIFLZWCXGZ-UHFFFAOYSA-N -1 2 300.226 0.919 50 0 DCAALM CCc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1nnn(C)n1 ZINC000127103664 545772675 /nfs/dbraw/zinc/77/26/75/545772675.db2.gz LPBIPRCTMMXCBY-UHFFFAOYSA-N -1 2 311.323 0.272 50 0 DCAALM CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC000037828232 395729425 /nfs/dbraw/zinc/72/94/25/395729425.db2.gz ONFAOOKKYIVFNF-NKWVEPMBSA-N -1 2 307.331 0.664 50 0 DCAALM COc1ccccc1S(=O)(=O)Nc1cnn(C)c1C(=O)[O-] ZINC000095455634 185370102 /nfs/dbraw/zinc/37/01/02/185370102.db2.gz SXCZTCJAEHSUSM-UHFFFAOYSA-N -1 2 311.319 0.928 50 0 DCAALM O=C([O-])Cn1nc(C2CCOCC2)nc1CCc1cc(=O)[nH]o1 ZINC000219631977 766274353 /nfs/dbraw/zinc/27/43/53/766274353.db2.gz YNXZBRWCJCOPRX-UHFFFAOYSA-N -1 2 322.321 0.323 50 0 DCAALM CO[C@H]1C[N@H+](C)C[C@@H]1NS(=O)(=O)c1cc(C)ccc1F ZINC000534590281 334294103 /nfs/dbraw/zinc/29/41/03/334294103.db2.gz TXKIWYITGFQCJH-RYUDHWBXSA-N -1 2 302.371 0.741 50 0 DCAALM COc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OCC(=O)[O-] ZINC000003983247 395682559 /nfs/dbraw/zinc/68/25/59/395682559.db2.gz CVIJPJMBTSUMCJ-PRHODGIISA-N -1 2 313.331 0.947 50 0 DCAALM O=C(COc1ccccc1[P@](=O)([O-])O)NC[C@@H]1CCCO1 ZINC000009486318 395685483 /nfs/dbraw/zinc/68/54/83/395685483.db2.gz CRYSMTUBZGNTHE-JTQLQIEISA-N -1 2 315.262 0.164 50 0 DCAALM O=C(COc1ccccc1[P@@](=O)([O-])O)NC[C@@H]1CCCO1 ZINC000009486318 395685484 /nfs/dbraw/zinc/68/54/84/395685484.db2.gz CRYSMTUBZGNTHE-JTQLQIEISA-N -1 2 315.262 0.164 50 0 DCAALM Cn1nnc(NS(=O)(=O)c2ccc(C(=O)[O-])c(Cl)c2)n1 ZINC000218599011 568417547 /nfs/dbraw/zinc/41/75/47/568417547.db2.gz BZTTVKAJDQXWIW-UHFFFAOYSA-N -1 2 317.714 0.363 50 0 DCAALM COc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OCC(=O)[O-] ZINC000003983246 395682472 /nfs/dbraw/zinc/68/24/72/395682472.db2.gz CVIJPJMBTSUMCJ-PELKAZGASA-N -1 2 313.331 0.947 50 0 DCAALM CCC(Nc1ccc(C(=O)[O-])cc1)=C1C(=O)NC(=O)NC1=O ZINC000101048427 282307925 /nfs/dbraw/zinc/30/79/25/282307925.db2.gz ITDZVXADRPFMLY-UHFFFAOYSA-N -1 2 303.274 0.827 50 0 DCAALM Cn1nnc(NS(=O)(=O)c2ccc(/C=C/C(=O)[O-])cc2)n1 ZINC000127094443 668151924 /nfs/dbraw/zinc/15/19/24/668151924.db2.gz CYNPLBJLMJMEIZ-QPJJXVBHSA-N -1 2 309.307 0.109 50 0 DCAALM Cn1nnc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)n1 ZINC000127094683 395915117 /nfs/dbraw/zinc/91/51/17/395915117.db2.gz DDTXWIXPQMCNQL-UHFFFAOYSA-N -1 2 317.714 0.363 50 0 DCAALM CC(C)c1nc(N(C)C[C@H](C)c2nn[nH]n2)nc(N(C)C)[nH+]1 ZINC000129866664 196082010 /nfs/dbraw/zinc/08/20/10/196082010.db2.gz SDGWNSJKOKUOOX-VIFPVBQESA-N -1 2 305.390 0.814 50 0 DCAALM CC(C)c1nc(N(C)C)nc(N(C)C[C@H](C)c2nn[nH]n2)[nH+]1 ZINC000129866664 196082012 /nfs/dbraw/zinc/08/20/12/196082012.db2.gz SDGWNSJKOKUOOX-VIFPVBQESA-N -1 2 305.390 0.814 50 0 DCAALM Cc1nc(=NC(=O)N[C@H](C)[C@@H]2C[C@H](C(=O)[O-])C2(C)C)[nH]n1C ZINC000653545538 418086473 /nfs/dbraw/zinc/08/64/73/418086473.db2.gz DORYXCFTASQSOV-FKTZTGRPSA-N -1 2 309.370 0.802 50 0 DCAALM Cn1nnc(NS(=O)(=O)c2ccc(/C=C\C(=O)[O-])cc2)n1 ZINC000313374947 658741333 /nfs/dbraw/zinc/74/13/33/658741333.db2.gz CYNPLBJLMJMEIZ-DAXSKMNVSA-N -1 2 309.307 0.109 50 0 DCAALM O=C([O-])c1ccc(NC(=O)C[C@@H]2SC(=O)NC2=O)cc1O ZINC000005347686 181233099 /nfs/dbraw/zinc/23/30/99/181233099.db2.gz WJRFGKVAGHNMIO-QMMMGPOBSA-N -1 2 310.287 0.771 50 0 DCAALM CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000037828231 395729326 /nfs/dbraw/zinc/72/93/26/395729326.db2.gz ONFAOOKKYIVFNF-RNFRBKRXSA-N -1 2 307.331 0.664 50 0 DCAALM O=C([O-])[C@H](Cc1ccco1)[P@](=O)([O-])C[NH+]1CCOCC1 ZINC000004482267 181112905 /nfs/dbraw/zinc/11/29/05/181112905.db2.gz SPKUJLPWHOKKTM-NSHDSACASA-N -1 2 303.251 0.835 50 0 DCAALM O=C([O-])[C@@H](Cc1ccco1)[P@](=O)([O-])C[NH+]1CCOCC1 ZINC000004577689 181126751 /nfs/dbraw/zinc/12/67/51/181126751.db2.gz SPKUJLPWHOKKTM-LLVKDONJSA-N -1 2 303.251 0.835 50 0 DCAALM