smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name OCC[NH2+]CCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1Cl ZINC000013732893 556296390 /nfs/dbraw/zinc/29/63/90/556296390.db2.gz MZCKWHBLYHLAJZ-UHFFFAOYSA-N 2 1 427.770 3.743 10 0 IHAEMP COc1ccc(C[N@@H+](C)Cc2cccc(OC[C@@H](O)C[NH+]3CCCCCC3)c2)cc1OC ZINC000012744661 524006649 /nfs/dbraw/zinc/00/66/49/524006649.db2.gz XFCUVTADLGAOSU-QHCPKHFHSA-N 2 1 442.600 3.952 10 0 IHAEMP O[C@H](COc1cccc(CN2CCC[N@H+](C3CCCC3)CC2)c1)C[NH+]1CCCCCC1 ZINC000022852937 526291177 /nfs/dbraw/zinc/29/11/77/526291177.db2.gz HLPAWRQDAANIRT-VWLOTQADSA-N 2 1 429.649 3.753 10 0 IHAEMP CCC[NH+]1CCC([NH2+]Cc2ccc(OC)c(OC[C@@H](O)C[NH+]3CCCCCCC3)c2)CC1 ZINC000015066037 568635393 /nfs/dbraw/zinc/63/53/93/568635393.db2.gz YTYVZMPWRRGCES-DEOSSOPVSA-N 3 1 447.664 3.665 10 0 IHAEMP CC[N@@H+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@H](O)C[NH+](C)Cc2ccccc2)c1 ZINC000012202374 521422620 /nfs/dbraw/zinc/42/26/20/521422620.db2.gz NQZXBOQXTJGZSX-RUZDIDTESA-N 2 1 449.595 3.984 10 0 IHAEMP CC[NH+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@H](O)C[N@H+](C)Cc2ccccc2)c1 ZINC000012202374 521422627 /nfs/dbraw/zinc/42/26/27/521422627.db2.gz NQZXBOQXTJGZSX-RUZDIDTESA-N 2 1 449.595 3.984 10 0 IHAEMP CC[NH+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@H](O)C[N@@H+](C)Cc2ccccc2)c1 ZINC000012202374 521422634 /nfs/dbraw/zinc/42/26/34/521422634.db2.gz NQZXBOQXTJGZSX-RUZDIDTESA-N 2 1 449.595 3.984 10 0 IHAEMP COc1cc(C[N@H+](C)CCC[NH+]2CCCC2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012835258 522350383 /nfs/dbraw/zinc/35/03/83/522350383.db2.gz SQDDPUCUWGHDOJ-XMMPIXPASA-N 3 1 447.664 3.619 10 0 IHAEMP COc1cc(C[N@@H+](C)CCC[NH+]2CCCC2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012835258 522350389 /nfs/dbraw/zinc/35/03/89/522350389.db2.gz SQDDPUCUWGHDOJ-XMMPIXPASA-N 3 1 447.664 3.619 10 0 IHAEMP c1nc(N2CCOCC2)sc1C[N@@H+](C[C@@H]1CCCO1)CC1CC[NH+](C2CCCC2)CC1 ZINC000012372906 526599753 /nfs/dbraw/zinc/59/97/53/526599753.db2.gz RUXHCXURSFTXFH-QFIPXVFZSA-N 2 1 448.677 3.615 10 0 IHAEMP COc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]CCC[N@H+]2CCC[C@H](O)C2)c(F)c1 ZINC000055132840 569290484 /nfs/dbraw/zinc/29/04/84/569290484.db2.gz ZSVZYEIOBHFQKI-NRFANRHFSA-N 2 1 438.547 3.623 10 0 IHAEMP COc1cc(C[N@H+](C)CCC[NH+]2CCCC2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012835256 522349538 /nfs/dbraw/zinc/34/95/38/522349538.db2.gz SQDDPUCUWGHDOJ-DEOSSOPVSA-N 3 1 447.664 3.619 10 0 IHAEMP COc1cc(C[N@@H+](C)CCC[NH+]2CCCC2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012835256 522349556 /nfs/dbraw/zinc/34/95/56/522349556.db2.gz SQDDPUCUWGHDOJ-DEOSSOPVSA-N 3 1 447.664 3.619 10 0 IHAEMP CC[N@@H+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@@H](O)C[NH+](C)Cc2ccccc2)c1 ZINC000012202367 521423012 /nfs/dbraw/zinc/42/30/12/521423012.db2.gz NQZXBOQXTJGZSX-VWLOTQADSA-N 2 1 449.595 3.984 10 0 IHAEMP CC[NH+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@@H](O)C[N@H+](C)Cc2ccccc2)c1 ZINC000012202367 521423022 /nfs/dbraw/zinc/42/30/22/521423022.db2.gz NQZXBOQXTJGZSX-VWLOTQADSA-N 2 1 449.595 3.984 10 0 IHAEMP CC[NH+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@@H](O)C[N@@H+](C)Cc2ccccc2)c1 ZINC000012202367 521423034 /nfs/dbraw/zinc/42/30/34/521423034.db2.gz NQZXBOQXTJGZSX-VWLOTQADSA-N 2 1 449.595 3.984 10 0 IHAEMP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3ccccc3)C2)cc1 ZINC000015070184 556494933 /nfs/dbraw/zinc/49/49/33/556494933.db2.gz KCKHCHINMAQFEC-RPWUZVMVSA-N 2 1 439.625 3.595 10 0 IHAEMP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3ccccc3)C2)cc1 ZINC000015070184 556494936 /nfs/dbraw/zinc/49/49/36/556494936.db2.gz KCKHCHINMAQFEC-RPWUZVMVSA-N 2 1 439.625 3.595 10 0 IHAEMP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3ccccc3)C2)cc1 ZINC000015070184 556494938 /nfs/dbraw/zinc/49/49/38/556494938.db2.gz KCKHCHINMAQFEC-RPWUZVMVSA-N 2 1 439.625 3.595 10 0 IHAEMP CCC[NH+]1CCC([NH2+]Cc2ccc(OC)c(OC[C@H](O)C[NH+]3CCCCCCC3)c2)CC1 ZINC000015066038 568635191 /nfs/dbraw/zinc/63/51/91/568635191.db2.gz YTYVZMPWRRGCES-XMMPIXPASA-N 3 1 447.664 3.665 10 0 IHAEMP CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000013523913 562991581 /nfs/dbraw/zinc/99/15/81/562991581.db2.gz FIUSEJZZMQXDRM-NGURIHQZSA-N 2 1 449.639 3.847 10 0 IHAEMP CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000013523913 562991583 /nfs/dbraw/zinc/99/15/83/562991583.db2.gz FIUSEJZZMQXDRM-NGURIHQZSA-N 2 1 449.639 3.847 10 0 IHAEMP O[C@@H](COc1cccc(CN2CCC[N@H+](C3CCCC3)CC2)c1)C[NH+]1CCCCCC1 ZINC000022852934 527660722 /nfs/dbraw/zinc/66/07/22/527660722.db2.gz HLPAWRQDAANIRT-RUZDIDTESA-N 2 1 429.649 3.753 10 0 IHAEMP COCC[NH+]1CCC(C[N@H+](Cc2ccc(-n3cccn3)cc2C)C[C@@H]2CCCO2)CC1 ZINC000012432405 523812005 /nfs/dbraw/zinc/81/20/05/523812005.db2.gz UIWHEBQZNDDWNH-VWLOTQADSA-N 2 1 426.605 3.520 10 0 IHAEMP COc1ccc(C[N@@H+](C)Cc2cccc(OC[C@H](O)C[NH+]3CCCCCC3)c2)cc1OC ZINC000012744664 524007248 /nfs/dbraw/zinc/00/72/48/524007248.db2.gz XFCUVTADLGAOSU-HSZRJFAPSA-N 2 1 442.600 3.952 10 0 IHAEMP C[NH+]1CCN(C(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3ccc(F)cc3)CC2)CC1 ZINC000021652957 523867650 /nfs/dbraw/zinc/86/76/50/523867650.db2.gz ANKUKDPMIFZJNC-UHFFFAOYSA-N 2 1 448.586 3.815 10 0 IHAEMP OCC[NH2+]CCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013732884 556296503 /nfs/dbraw/zinc/29/65/03/556296503.db2.gz SYRFVFUJEULAAF-UHFFFAOYSA-N 2 1 427.770 3.743 10 0 IHAEMP COc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]CCC[N@H+]2CCC[C@@H](O)C2)c(F)c1 ZINC000055132843 569290424 /nfs/dbraw/zinc/29/04/24/569290424.db2.gz ZSVZYEIOBHFQKI-OAQYLSRUSA-N 2 1 438.547 3.623 10 0 IHAEMP COCC[NH+]1CCC(C[N@H+](Cc2ccc(-n3cccn3)cc2C)C[C@H]2CCCO2)CC1 ZINC000012432406 523813172 /nfs/dbraw/zinc/81/31/72/523813172.db2.gz UIWHEBQZNDDWNH-RUZDIDTESA-N 2 1 426.605 3.520 10 0 IHAEMP OCC[NH2+]CCC[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013733354 556296833 /nfs/dbraw/zinc/29/68/33/556296833.db2.gz QCWKUPJQJVDKPA-UHFFFAOYSA-N 2 1 432.156 3.533 10 0 IHAEMP