smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(C)n(C2CCCCC2)c(NC(=O)C[NH+]2CCC(OCC[NH+]3CCCC3)CC2)c1C#N ZINC001307503571 1070021429 /nfs/dbraw/zinc/02/14/29/1070021429.db2.gz IGOQKPMUTZCLGA-UHFFFAOYSA-N 2 2 455.647 3.997 20 30 JHEDLP CN(C)c1ccc(Cn2c(-c3ccc(C#N)cc3)nnc2N2CCC[N@@H+](C(C)(C)C)CC2)c[nH+]1 ZINC001314661699 1070787066 /nfs/dbraw/zinc/78/70/66/1070787066.db2.gz WTJRXTNFMVBNRY-UHFFFAOYSA-N 2 2 458.614 3.637 20 30 JHEDLP CN(C)c1ccc(Cn2c(-c3ccc(C#N)cc3)nnc2N2CCC[N@H+](C(C)(C)C)CC2)c[nH+]1 ZINC001314661699 1070787077 /nfs/dbraw/zinc/78/70/77/1070787077.db2.gz WTJRXTNFMVBNRY-UHFFFAOYSA-N 2 2 458.614 3.637 20 30 JHEDLP CC[NH+](CC)CCCn1c(-c2ccc(C#N)cc2)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1 ZINC001313712282 1071008569 /nfs/dbraw/zinc/00/85/69/1071008569.db2.gz NGWMRGXVXQHJGU-UHFFFAOYSA-N 2 2 458.614 3.572 20 30 JHEDLP CC[N@H+](C[C@H](O)COc1ccc(CC#N)cc1)C1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC001307530494 1070037472 /nfs/dbraw/zinc/03/74/72/1070037472.db2.gz XOOZFVOGPQZCOZ-QHCPKHFHSA-N 2 2 451.615 3.705 20 30 JHEDLP CC[N@@H+](C[C@H](O)COc1ccc(CC#N)cc1)C1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC001307530494 1070037487 /nfs/dbraw/zinc/03/74/87/1070037487.db2.gz XOOZFVOGPQZCOZ-QHCPKHFHSA-N 2 2 451.615 3.705 20 30 JHEDLP CC1(C)C[N@H+](CCS(=O)(=O)c2cccc(C#N)c2)[C@@H]1C1CC[NH+](Cc2ccccc2)CC1 ZINC001307967080 1070262272 /nfs/dbraw/zinc/26/22/72/1070262272.db2.gz GXKIQSACHHWDER-RUZDIDTESA-N 2 2 451.636 3.955 20 30 JHEDLP CC1(C)C[N@@H+](CCS(=O)(=O)c2cccc(C#N)c2)[C@@H]1C1CC[NH+](Cc2ccccc2)CC1 ZINC001307967080 1070262284 /nfs/dbraw/zinc/26/22/84/1070262284.db2.gz GXKIQSACHHWDER-RUZDIDTESA-N 2 2 451.636 3.955 20 30 JHEDLP C[NH+](C)CCNC(=O)C[C@@H]1CC2(CCN(c3[nH+]ccc4[nH]cc(C#N)c43)CC2)c2ccccc21 ZINC001164680371 719675784 /nfs/dbraw/zinc/67/57/84/719675784.db2.gz DCPBZOSASLRRTR-LJQANCHMSA-N 2 2 456.594 3.528 20 30 JHEDLP CC[N@H+](CCn1c(-c2ccc(C#N)cc2)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1)C(C)C ZINC001313804501 1071215297 /nfs/dbraw/zinc/21/52/97/1071215297.db2.gz AZBFIZAYKVNENN-UHFFFAOYSA-N 2 2 458.614 3.571 20 30 JHEDLP CC[N@@H+](CCn1c(-c2ccc(C#N)cc2)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1)C(C)C ZINC001313804501 1071215307 /nfs/dbraw/zinc/21/53/07/1071215307.db2.gz AZBFIZAYKVNENN-UHFFFAOYSA-N 2 2 458.614 3.571 20 30 JHEDLP C[NH+](C)CCNC(=O)C[C@H]1CC2(CCN(c3[nH+]ccc4[nH]cc(C#N)c43)CC2)c2ccccc21 ZINC001164680368 719675766 /nfs/dbraw/zinc/67/57/66/719675766.db2.gz DCPBZOSASLRRTR-IBGZPJMESA-N 2 2 456.594 3.528 20 30 JHEDLP CCC[NH+]1CCC(N(C)c2nnc(-c3ccc(C#N)cc3)n2Cc2ccc(N(C)C)[nH+]c2)CC1 ZINC001307045808 1069783066 /nfs/dbraw/zinc/78/30/66/1069783066.db2.gz OWLYNLJYDGJKIQ-UHFFFAOYSA-N 2 2 458.614 3.637 20 30 JHEDLP CC[NH+](CC)[C@H](C)Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](Cc2cnc(C)s2)CC1 ZINC001313721661 1071025234 /nfs/dbraw/zinc/02/52/34/1071025234.db2.gz ICNBWWGQXXKWQC-LJQANCHMSA-N 2 2 478.670 3.634 20 30 JHEDLP CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc3c(c1C#N)CCC[NH2+]C3)CC2 ZINC001164664059 719345470 /nfs/dbraw/zinc/34/54/70/719345470.db2.gz PJLSSOXFXPKYND-UHFFFAOYSA-N 2 2 467.621 3.684 20 30 JHEDLP CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc3c(c1C#N)CCC[NH2+]C3)CC2 ZINC001164664059 719345472 /nfs/dbraw/zinc/34/54/72/719345472.db2.gz PJLSSOXFXPKYND-UHFFFAOYSA-N 2 2 467.621 3.684 20 30 JHEDLP CC[N@H+](C[C@@H](O)COc1ccc(CC#N)cc1)C1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC001307530493 1070037350 /nfs/dbraw/zinc/03/73/50/1070037350.db2.gz XOOZFVOGPQZCOZ-HSZRJFAPSA-N 2 2 451.615 3.705 20 30 JHEDLP CC[N@@H+](C[C@@H](O)COc1ccc(CC#N)cc1)C1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC001307530493 1070037358 /nfs/dbraw/zinc/03/73/58/1070037358.db2.gz XOOZFVOGPQZCOZ-HSZRJFAPSA-N 2 2 451.615 3.705 20 30 JHEDLP CC1(C)C[N@H+](CCS(=O)(=O)c2cccc(C#N)c2)[C@H]1C1CC[NH+](Cc2ccccc2)CC1 ZINC001307967081 1070262017 /nfs/dbraw/zinc/26/20/17/1070262017.db2.gz GXKIQSACHHWDER-VWLOTQADSA-N 2 2 451.636 3.955 20 30 JHEDLP CC1(C)C[N@@H+](CCS(=O)(=O)c2cccc(C#N)c2)[C@H]1C1CC[NH+](Cc2ccccc2)CC1 ZINC001307967081 1070262035 /nfs/dbraw/zinc/26/20/35/1070262035.db2.gz GXKIQSACHHWDER-VWLOTQADSA-N 2 2 451.636 3.955 20 30 JHEDLP N#Cc1c2c(sc1NC(=O)CC[N@@H+]1CCC[NH+](Cc3ccccc3)CCOCC1)CCC2 ZINC001308107797 1070314748 /nfs/dbraw/zinc/31/47/48/1070314748.db2.gz XLXIABJKGKANIP-UHFFFAOYSA-N 2 2 452.624 3.662 20 30 JHEDLP N#Cc1c2c(sc1NC(=O)CC[N@H+]1CCC[NH+](Cc3ccccc3)CCOCC1)CCC2 ZINC001308107797 1070314760 /nfs/dbraw/zinc/31/47/60/1070314760.db2.gz XLXIABJKGKANIP-UHFFFAOYSA-N 2 2 452.624 3.662 20 30 JHEDLP N#Cc1c2c(sc1NC(=O)CC[NH+]1CCC[N@H+](Cc3ccccc3)CCOCC1)CCC2 ZINC001308107797 1070314778 /nfs/dbraw/zinc/31/47/78/1070314778.db2.gz XLXIABJKGKANIP-UHFFFAOYSA-N 2 2 452.624 3.662 20 30 JHEDLP N#Cc1c2c(sc1NC(=O)CC[NH+]1CCC[N@@H+](Cc3ccccc3)CCOCC1)CCC2 ZINC001308107797 1070314799 /nfs/dbraw/zinc/31/47/99/1070314799.db2.gz XLXIABJKGKANIP-UHFFFAOYSA-N 2 2 452.624 3.662 20 30 JHEDLP Cc1ccc(N(CCC#N)C(=O)C[N@H+](C)CCC2CC[NH+](C3CC[NH+](C)CC3)CC2)cc1C ZINC001307509136 1070025240 /nfs/dbraw/zinc/02/52/40/1070025240.db2.gz AGXOMTDPJVMAEO-UHFFFAOYSA-N 3 2 453.675 3.678 20 30 JHEDLP Cc1ccc(N(CCC#N)C(=O)C[N@@H+](C)CCC2CC[NH+](C3CC[NH+](C)CC3)CC2)cc1C ZINC001307509136 1070025261 /nfs/dbraw/zinc/02/52/61/1070025261.db2.gz AGXOMTDPJVMAEO-UHFFFAOYSA-N 3 2 453.675 3.678 20 30 JHEDLP