smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CCN(CCO)c1cc2c(cc1[N+](=O)[O-])C[NH2+]C2 ZINC001163837254 819859385 /nfs/dbraw/zinc/85/93/85/819859385.db2.gz XAOWALSIPACBJM-UHFFFAOYSA-N 2 0 266.301 -0.045 20 10 CBCDRP [NH3+]CCC[C@@H]([NH3+])C(=O)NCC(=O)c1ccc(O)c(O)c1 ZINC001220489599 825048281 /nfs/dbraw/zinc/04/82/81/825048281.db2.gz CAHBUCOSLMKPRY-SECBINFHSA-N 2 0 281.312 -0.537 20 10 CBCDRP [NH3+]CCN(CC[NH3+])Cc1ccc(N2CC[NH2+]CC2)cc1O ZINC001235878004 825518023 /nfs/dbraw/zinc/51/80/23/825518023.db2.gz RALNYILUATXJCH-UHFFFAOYSA-N 3 0 293.415 -0.479 20 10 CBCDRP Nc1ccc(CN(CCC[NH3+])CC(=O)NCCC[NH3+])cc1 ZINC001236310893 825526594 /nfs/dbraw/zinc/52/65/94/825526594.db2.gz AVOIABPIMGGSQC-UHFFFAOYSA-N 2 0 293.415 -0.115 20 10 CBCDRP [NH3+][C@@H]1CN(Cc2ccc(N3CC[NH2+]CC3)cc2)CC[C@H]1O ZINC001206092783 824392980 /nfs/dbraw/zinc/39/29/80/824392980.db2.gz YJXKHMIJDGVHNR-HZPDHXFCSA-N 2 0 290.411 -0.010 20 10 CBCDRP [NH3+][C@H](CN1CCC([NH3+])CC1)C(=O)NCc1ccccc1O ZINC001219923423 824916670 /nfs/dbraw/zinc/91/66/70/824916670.db2.gz MHBZMWKWAVFXQN-CYBMUJFWSA-N 2 0 292.383 -0.241 20 10 CBCDRP C[NH+]1CCN(c2ccc(CNC(=O)[C@H]([NH3+])CO)cc2)CC1 ZINC001354622243 891600696 /nfs/dbraw/zinc/60/06/96/891600696.db2.gz LLDKSZKZSHUNPA-CQSZACIVSA-N 2 0 292.383 -0.626 20 10 CBCDRP CN(C)c1ccc([C@@H]([NH3+])CNC(=O)C2(O)C[NH2+]C2)cc1 ZINC000852792001 583552757 /nfs/dbraw/zinc/55/27/57/583552757.db2.gz OSMYFTMETQASII-LBPRGKRZSA-N 2 0 278.356 -0.797 20 10 CBCDRP CN(C)c1ccc([C@@H]([NH3+])CNC(=O)[C@@H](N)C[NH+](C)C)cc1 ZINC000876505670 584129908 /nfs/dbraw/zinc/12/99/08/584129908.db2.gz ACYAGWQDJNGBTK-KBPBESRZSA-N 2 0 293.415 -0.243 20 10 CBCDRP C[NH+]1CCN(c2ccc(C[N@H+]3C[C@@H](O)[C@@H](O)C3)cc2)CC1 ZINC000775702305 582353109 /nfs/dbraw/zinc/35/31/09/582353109.db2.gz OMOMGRAVFNOENM-IYBDPMFKSA-N 2 0 291.395 -0.024 20 10 CBCDRP CN(C)c1ccc([C@H]([NH3+])CNC(=O)[C@@H]2OCC[C@@H]2[NH3+])cc1 ZINC000876506875 584130144 /nfs/dbraw/zinc/13/01/44/584130144.db2.gz PSLWNGIWRWGVLQ-BFHYXJOUSA-N 2 0 292.383 -0.015 20 10 CBCDRP [NH3+][C@@H]1CN(Cc2cc3c(cc2O)OCC[NH2+]C3)CC[C@H]1O ZINC001206102088 824393745 /nfs/dbraw/zinc/39/37/45/824393745.db2.gz MRVKYYYLLJIXKN-CHWSQXEVSA-N 2 0 293.367 -0.232 20 10 CBCDRP [NH3+]C[C@H]1C[N@H+](Cc2c(O)cc(O)cc2O)C[C@H]1O ZINC001206474862 824401061 /nfs/dbraw/zinc/40/10/61/824401061.db2.gz GURNXLKAHBOYCM-JVXZTZIISA-N 2 0 254.286 -0.445 20 10 CBCDRP Oc1ccc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc1O ZINC001235869043 825516001 /nfs/dbraw/zinc/51/60/01/825516001.db2.gz IRGMGYNEOQQZOT-UHFFFAOYSA-N 2 0 294.399 -0.318 20 10 CBCDRP [NH3+]CCS(=O)(=O)NCc1ccc(N2CC[NH2+]CC2)cc1 ZINC001238379670 825553668 /nfs/dbraw/zinc/55/36/68/825553668.db2.gz ADKMWMRWOTXTMI-UHFFFAOYSA-N 2 0 298.412 -0.526 20 10 CBCDRP [NH3+][C@@H]1CN(Cc2ccc(N3CC[NH2+]CC3)cc2)C[C@H]1O ZINC001205358041 824378057 /nfs/dbraw/zinc/37/80/57/824378057.db2.gz OMCMGZFJJRXXNM-HUUCEWRRSA-N 2 0 276.384 -0.400 20 10 CBCDRP C[NH+]1CCN(c2ccc(C[NH2+]C[C@H](O)CO)cc2)CC1 ZINC000785981349 582377389 /nfs/dbraw/zinc/37/73/89/582377389.db2.gz UGPPNDOSIUDMLA-HNNXBMFYSA-N 2 0 279.384 -0.119 20 10 CBCDRP Oc1cc(O)c(C[N@@H+]2CCN[C@@]3(CC[NH2+]C3)C2)c(O)c1 ZINC001235064607 825485623 /nfs/dbraw/zinc/48/56/23/825485623.db2.gz RTIQZITUYDKSGZ-CQSZACIVSA-N 2 0 279.340 -0.059 20 10 CBCDRP [NH3+]C[C@H]1C[N@H+](Cc2ccc(N3CC[NH2+]CC3)cc2)C[C@H]1O ZINC001206467811 884758297 /nfs/dbraw/zinc/75/82/97/884758297.db2.gz AEXXLXPVAYOZKI-GOEBONIOSA-N 3 0 290.411 -0.152 20 10 CBCDRP CN(C)c1ccc([C@H]([NH3+])CNC(=O)COCC[NH3+])cc1 ZINC000832267022 583020224 /nfs/dbraw/zinc/02/02/24/583020224.db2.gz LMKJPSMXLUYSRO-CYBMUJFWSA-N 2 0 280.372 -0.156 20 10 CBCDRP CN(C)c1ccc([C@H]([NH3+])CNC(=O)C2(O)C[NH2+]C2)cc1 ZINC000852792000 583552779 /nfs/dbraw/zinc/55/27/79/583552779.db2.gz OSMYFTMETQASII-GFCCVEGCSA-N 2 0 278.356 -0.797 20 10 CBCDRP CO[C@@H](C[NH3+])C(=O)NC[C@@H]([NH3+])c1ccc(N(C)C)cc1 ZINC000884010328 584355427 /nfs/dbraw/zinc/35/54/27/584355427.db2.gz ZVYDZYUFHDYOMH-OLZOCXBDSA-N 2 0 280.372 -0.158 20 10 CBCDRP CN(C)c1ccc([C@H]([NH3+])CNC(=O)CNCC[NH3+])cc1 ZINC000911665526 657099148 /nfs/dbraw/zinc/09/91/48/657099148.db2.gz DCURRTVJNNKGNE-CYBMUJFWSA-N 2 0 279.388 -0.583 20 10 CBCDRP [NH3+]CC(C[NH3+])NCc1ccc(N2CCOCC2)cc1 ZINC000923357202 658227558 /nfs/dbraw/zinc/22/75/58/658227558.db2.gz UITJTUQPNHKFBN-UHFFFAOYSA-N 2 0 264.373 -0.101 20 10 CBCDRP [NH3+]C[C@H]1C[N@H+](Cc2c(O)cc(O)cc2O)C[C@@H]1O ZINC001206525113 824402144 /nfs/dbraw/zinc/40/21/44/824402144.db2.gz GURNXLKAHBOYCM-MADCSZMMSA-N 2 0 254.286 -0.445 20 10 CBCDRP [NH3+]C[C@H]1C[N@H+](Cc2ccc(N3CC[NH2+]CC3)cc2)C[C@@H]1O ZINC001206524913 824402193 /nfs/dbraw/zinc/40/21/93/824402193.db2.gz AEXXLXPVAYOZKI-HOCLYGCPSA-N 3 0 290.411 -0.152 20 10 CBCDRP O=C(NCc1ccccc1O)[C@H]1C[NH2+]CC12C[NH2+]C2 ZINC001219923392 824916213 /nfs/dbraw/zinc/91/62/13/824916213.db2.gz KVHRRZFCPMHKTJ-LLVKDONJSA-N 2 0 261.325 -0.183 20 10 CBCDRP [NH3+]CCN(CC[NH3+])Cc1cc2c(cc1O)OCC[NH2+]C2 ZINC001235880510 825518477 /nfs/dbraw/zinc/51/84/77/825518477.db2.gz OOLZZKHCUHAMPQ-UHFFFAOYSA-N 3 0 280.372 -0.406 20 10 CBCDRP C[NH+]1CCN(c2ccc(C[NH2+]C[C@@H](O)CO)cc2)CC1 ZINC000785981353 582377393 /nfs/dbraw/zinc/37/73/93/582377393.db2.gz UGPPNDOSIUDMLA-OAHLLOKOSA-N 2 0 279.384 -0.119 20 10 CBCDRP CN(C)c1ccc([C@H]([NH3+])CNC(=O)[C@H]2C[NH2+]CCO2)cc1 ZINC000832272519 583020479 /nfs/dbraw/zinc/02/04/79/583020479.db2.gz GIMGSFWYPZNLBO-ZIAGYGMSSA-N 2 0 292.383 -0.143 20 10 CBCDRP C[NH+]1CCN(c2ccc(CN3C[C@@H]([NH3+])[C@H](O)C3)cc2)CC1 ZINC001205352882 824377644 /nfs/dbraw/zinc/37/76/44/824377644.db2.gz RHGHWAXZYMBPQF-HZPDHXFCSA-N 2 0 290.411 -0.058 20 10 CBCDRP [NH3+][C@@H]1CN(Cc2cc3c(cc2O)OCC[NH2+]C3)C[C@H]1O ZINC001205369813 824378132 /nfs/dbraw/zinc/37/81/32/824378132.db2.gz IYWUYIAMUFWCDN-DGCLKSJQSA-N 2 0 279.340 -0.622 20 10 CBCDRP [NH3+]C[C@H]1C[N@H+](Cc2cc3c(cc2O)OCC[NH2+]C3)C[C@H]1O ZINC001206481673 824400668 /nfs/dbraw/zinc/40/06/68/824400668.db2.gz XUDCVSMVXXVQTM-GXTWGEPZSA-N 3 0 293.367 -0.374 20 10 CBCDRP Oc1cc(O)c(C[N@@H+]2CCN[C@]3(CC[NH2+]C3)C2)c(O)c1 ZINC001235064606 825485141 /nfs/dbraw/zinc/48/51/41/825485141.db2.gz RTIQZITUYDKSGZ-AWEZNQCLSA-N 2 0 279.340 -0.059 20 10 CBCDRP Oc1ccc(CN2CC[NH2+]CCNCC[NH2+]CC2)c(O)c1 ZINC001235871921 825517070 /nfs/dbraw/zinc/51/70/70/825517070.db2.gz YYCBWPMBGPTXRX-UHFFFAOYSA-N 2 0 294.399 -0.318 20 10 CBCDRP CO[C@@H](C[NH3+])C(=O)NC[C@H]([NH3+])c1ccc(N(C)C)cc1 ZINC000884010329 584355363 /nfs/dbraw/zinc/35/53/63/584355363.db2.gz ZVYDZYUFHDYOMH-STQMWFEESA-N 2 0 280.372 -0.158 20 10 CBCDRP CN(C)c1ccc([C@H]([NH3+])CNS(=O)(=O)C2C[NH2+]C2)cc1 ZINC000923633882 658366945 /nfs/dbraw/zinc/36/69/45/658366945.db2.gz ITBQYVBVVOLQKA-CYBMUJFWSA-N 2 0 298.412 -0.356 20 10 CBCDRP Oc1cc(O)c(CN2CCN[C@]3(CC[NH2+]C3)C2)cc1O ZINC001235064302 825485792 /nfs/dbraw/zinc/48/57/92/825485792.db2.gz WSISBMGVTXNBOT-AWEZNQCLSA-N 2 0 279.340 -0.059 20 10 CBCDRP OC[C@@H]1C[NH2+]CCN1Cc1ccc(N2CC[NH2+]CC2)cc1 ZINC001235440091 825496521 /nfs/dbraw/zinc/49/65/21/825496521.db2.gz FPTPJJJARRHDTC-INIZCTEOSA-N 2 0 290.411 -0.138 20 10 CBCDRP COc1cc(CN2C[C@@H]([NH3+])[C@H](O)C2)cc(C[NH+](C)C)c1O ZINC001205352831 824377527 /nfs/dbraw/zinc/37/75/27/824377527.db2.gz ONWRIWVSQXKSNV-CHWSQXEVSA-N 2 0 295.383 -0.034 20 10 CBCDRP [NH3+][C@@H]1CN(Cc2ccc(N3CC[NH2+]CC3)cc2O)C[C@H]1O ZINC001205363991 824378255 /nfs/dbraw/zinc/37/82/55/824378255.db2.gz YAEZMHGHLIGHHM-UKRRQHHQSA-N 2 0 292.383 -0.694 20 10 CBCDRP Oc1ccccc1CN1CC[NH2+]CCNCC[NH2+]CC1 ZINC001235871615 825516620 /nfs/dbraw/zinc/51/66/20/825516620.db2.gz VKDKKGGBXXFACU-UHFFFAOYSA-N 2 0 278.400 -0.023 20 10 CBCDRP CN(C)c1ccc([C@@H]([NH3+])CNC(=O)[C@@H]2C[NH2+]CCO2)cc1 ZINC000832272511 583020181 /nfs/dbraw/zinc/02/01/81/583020181.db2.gz GIMGSFWYPZNLBO-KBPBESRZSA-N 2 0 292.383 -0.143 20 10 CBCDRP CN(C)c1ccc([C@@H]([NH3+])CNS(=O)(=O)C2C[NH2+]C2)cc1 ZINC000923633887 658365914 /nfs/dbraw/zinc/36/59/14/658365914.db2.gz ITBQYVBVVOLQKA-ZDUSSCGKSA-N 2 0 298.412 -0.356 20 10 CBCDRP Oc1ccc(O)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1 ZINC001235870821 825516589 /nfs/dbraw/zinc/51/65/89/825516589.db2.gz PSNFAOBKRFMMRV-UHFFFAOYSA-N 2 0 294.399 -0.318 20 10 CBCDRP [NH3+]CCN(CC[NH3+])Cc1ccc(N2CC[NH2+]CC2)cc1 ZINC001235877372 825518600 /nfs/dbraw/zinc/51/86/00/825518600.db2.gz JRQKLJDVKIUOFT-UHFFFAOYSA-N 3 0 277.416 -0.184 20 10 CBCDRP O=C(C[NH2+][C@H]1CCNC2(C[NH2+]C2)C1)c1ccc(O)c(O)c1 ZINC001246293498 825660949 /nfs/dbraw/zinc/66/09/49/825660949.db2.gz RSBPEUQGSVDMHY-NSHDSACASA-N 2 0 291.351 -0.036 20 10 CBCDRP CN(C)c1ccc([C@H]([NH3+])CNC(=O)[C@@H](N)C[NH+](C)C)cc1 ZINC000876505671 584129935 /nfs/dbraw/zinc/12/99/35/584129935.db2.gz ACYAGWQDJNGBTK-KGLIPLIRSA-N 2 0 293.415 -0.243 20 10 CBCDRP [NH3+]CCN(CCO)c1ccc(CN2CC[NH2+]CC2)cc1 ZINC001163837208 819859172 /nfs/dbraw/zinc/85/91/72/819859172.db2.gz UWLKSAKHPZKUCA-UHFFFAOYSA-N 2 0 278.400 -0.151 20 10 CBCDRP Oc1cc(O)c(CN2CCN[C@@]3(CC[NH2+]C3)C2)cc1O ZINC001235064307 825485872 /nfs/dbraw/zinc/48/58/72/825485872.db2.gz WSISBMGVTXNBOT-CQSZACIVSA-N 2 0 279.340 -0.059 20 10 CBCDRP [NH3+][C@@H](CN1CCC([NH3+])CC1)C(=O)NCc1ccccc1O ZINC001219923424 824917363 /nfs/dbraw/zinc/91/73/63/824917363.db2.gz MHBZMWKWAVFXQN-ZDUSSCGKSA-N 2 0 292.383 -0.241 20 10 CBCDRP CN(C)c1ccc([C@H](CNC(=O)[C@H]([NH3+])CO)[NH+](C)C)cc1 ZINC001343165239 889873873 /nfs/dbraw/zinc/87/38/73/889873873.db2.gz DVOXODYPVNRJIU-KGLIPLIRSA-N 2 0 294.399 -0.209 20 10 CBCDRP COC[C@H]([NH3+])C(=O)NC[C@H]([NH3+])c1ccc(N(C)C)cc1 ZINC000832267298 583020072 /nfs/dbraw/zinc/02/00/72/583020072.db2.gz PUDHTVMHCHWRSZ-STQMWFEESA-N 2 0 280.372 -0.158 20 10 CBCDRP CN(C)c1ccc([C@@H]([NH3+])CNC(=O)[C@H]2C[NH2+]CCO2)cc1 ZINC000832272518 583020121 /nfs/dbraw/zinc/02/01/21/583020121.db2.gz GIMGSFWYPZNLBO-UONOGXRCSA-N 2 0 292.383 -0.143 20 10 CBCDRP CN(C)c1ccc([C@H]([NH3+])CNC(=O)[C@@H]2C[NH2+]CCO2)cc1 ZINC000832272517 583020198 /nfs/dbraw/zinc/02/01/98/583020198.db2.gz GIMGSFWYPZNLBO-KGLIPLIRSA-N 2 0 292.383 -0.143 20 10 CBCDRP [NH3+][C@@H]1CC[N@H+](Cc2c(O)cc(O)cc2O)C[C@H]1O ZINC001205959270 824391226 /nfs/dbraw/zinc/39/12/26/824391226.db2.gz MGFIUKHNBLFJFO-BXKDBHETSA-N 2 0 254.286 -0.303 20 10 CBCDRP OC[C@H]1C[NH2+]CCN1Cc1ccc(N2CC[NH2+]CC2)cc1 ZINC001235440094 825496948 /nfs/dbraw/zinc/49/69/48/825496948.db2.gz FPTPJJJARRHDTC-MRXNPFEDSA-N 2 0 290.411 -0.138 20 10 CBCDRP O=C(C[NH2+][C@@H]1CCNC2(C[NH2+]C2)C1)c1ccc(O)c(O)c1 ZINC001246293497 825661061 /nfs/dbraw/zinc/66/10/61/825661061.db2.gz RSBPEUQGSVDMHY-LLVKDONJSA-N 2 0 291.351 -0.036 20 10 CBCDRP CN(C)c1ccc([C@@H](CNC(=O)[C@H]([NH3+])CO)[NH+](C)C)cc1 ZINC001343165243 889872768 /nfs/dbraw/zinc/87/27/68/889872768.db2.gz DVOXODYPVNRJIU-ZIAGYGMSSA-N 2 0 294.399 -0.209 20 10 CBCDRP CN(C)c1ccc([C@@H]([NH3+])CNC(=O)CNCC[NH3+])cc1 ZINC000911665528 657098602 /nfs/dbraw/zinc/09/86/02/657098602.db2.gz DCURRTVJNNKGNE-ZDUSSCGKSA-N 2 0 279.388 -0.583 20 10 CBCDRP [NH3+][C@@H]1CCN(Cc2ccc(N3CC[NH2+]CC3)cc2)C[C@H]1O ZINC001205959719 824391191 /nfs/dbraw/zinc/39/11/91/824391191.db2.gz TZDDAMLTEWQNMY-HZPDHXFCSA-N 2 0 290.411 -0.010 20 10 CBCDRP O=C(NCc1ccccc1O)[C@@H]1C[NH2+]CC12C[NH2+]C2 ZINC001219923393 824915997 /nfs/dbraw/zinc/91/59/97/824915997.db2.gz KVHRRZFCPMHKTJ-NSHDSACASA-N 2 0 261.325 -0.183 20 10 CBCDRP COC[C@H]([NH3+])C(=O)NC[C@@H]([NH3+])c1ccc(N(C)C)cc1 ZINC000832267296 583019996 /nfs/dbraw/zinc/01/99/96/583019996.db2.gz PUDHTVMHCHWRSZ-OLZOCXBDSA-N 2 0 280.372 -0.158 20 10 CBCDRP CN(C)c1ccc([C@@H]([NH3+])CNC(=O)[C@@H]2OCC[C@@H]2[NH3+])cc1 ZINC000876506876 584130108 /nfs/dbraw/zinc/13/01/08/584130108.db2.gz PSLWNGIWRWGVLQ-MELADBBJSA-N 2 0 292.383 -0.015 20 10 CBCDRP COC(=O)Cc1ccc(C[N@@H+]2C[C@@H](O)[C@@H](C[NH3+])C2)c(O)c1 ZINC001206491821 824400400 /nfs/dbraw/zinc/40/04/00/824400400.db2.gz MSEZCPDQMKFNAX-GXTWGEPZSA-N 2 0 294.351 -0.141 20 10 CBCDRP [NH3+]CCC[C@H]([NH3+])C(=O)NCC(=O)c1ccc(O)c(O)c1 ZINC001220489600 825048762 /nfs/dbraw/zinc/04/87/62/825048762.db2.gz CAHBUCOSLMKPRY-VIFPVBQESA-N 2 0 281.312 -0.537 20 10 CBCDRP CN(C)c1ccc([C@@H]([NH3+])CNC(=O)COCC[NH3+])cc1 ZINC000832267023 583020032 /nfs/dbraw/zinc/02/00/32/583020032.db2.gz LMKJPSMXLUYSRO-ZDUSSCGKSA-N 2 0 280.372 -0.156 20 10 CBCDRP