smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCCc1ccccc1)C1CC[NH+](C2CC[NH+](Cc3ccc(CO)o3)CC2)CC1 ZINC000013593944 562996545 /nfs/dbraw/zinc/99/65/45/562996545.db2.gz BHGAPAGMWUFIJJ-UHFFFAOYSA-N 2 2 425.573 2.807 10 0 IFAELP O=C(C[NH+]1CCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)C[NH+]3CCCC3)ccc1-2 ZINC000031516258 563083383 /nfs/dbraw/zinc/08/33/83/563083383.db2.gz ATLYGFRYSRSZPB-UHFFFAOYSA-N 2 2 432.524 2.967 10 0 IFAELP O[C@H]1CC[C@@H](Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)O[C@@H]1C[NH2+]C1CCC1 ZINC000096296058 132225631 /nfs/dbraw/zinc/22/56/31/132225631.db2.gz LMACMYLHJRYCME-ZKMPZPQNSA-N 2 2 440.588 2.590 10 0 IFAELP COc1ccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2C[N@H+](Cc2cccn2C)CC3)cc1 ZINC000034755932 555901092 /nfs/dbraw/zinc/90/10/92/555901092.db2.gz LTORVAJUOIRENJ-UHFFFAOYSA-N 2 2 448.571 2.926 10 0 IFAELP COc1ccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2C[N@@H+](Cc2cccn2C)CC3)cc1 ZINC000034755932 555901096 /nfs/dbraw/zinc/90/10/96/555901096.db2.gz LTORVAJUOIRENJ-UHFFFAOYSA-N 2 2 448.571 2.926 10 0 IFAELP Cc1nn(C)c(NC(=O)C[NH2+]CCC[N@H+]2CCCC[C@@H]2C)c1C(=O)c1ccccc1F ZINC000005764980 562944600 /nfs/dbraw/zinc/94/46/00/562944600.db2.gz QUTKAZRSRKFOMI-INIZCTEOSA-N 2 2 429.540 2.891 10 0 IFAELP Cc1nn(C)c(NC(=O)C[NH2+]CCC[N@@H+]2CCCC[C@@H]2C)c1C(=O)c1ccccc1F ZINC000005764980 562944601 /nfs/dbraw/zinc/94/46/01/562944601.db2.gz QUTKAZRSRKFOMI-INIZCTEOSA-N 2 2 429.540 2.891 10 0 IFAELP Cc1nn(C)c(NC(=O)C[NH2+]CCC[N@H+]2CCCC[C@H]2C)c1C(=O)c1ccccc1F ZINC000005764981 562944632 /nfs/dbraw/zinc/94/46/32/562944632.db2.gz QUTKAZRSRKFOMI-MRXNPFEDSA-N 2 2 429.540 2.891 10 0 IFAELP Cc1nn(C)c(NC(=O)C[NH2+]CCC[N@@H+]2CCCC[C@H]2C)c1C(=O)c1ccccc1F ZINC000005764981 562944633 /nfs/dbraw/zinc/94/46/33/562944633.db2.gz QUTKAZRSRKFOMI-MRXNPFEDSA-N 2 2 429.540 2.891 10 0 IFAELP Cc1oc(-c2ccc(Cl)cc2)nc1C[N@@H+]1CCC[C@H](C(=O)NCC[NH+]2CCOCC2)C1 ZINC000020240867 569357771 /nfs/dbraw/zinc/35/77/71/569357771.db2.gz XUQFNZHJXJFAAY-IBGZPJMESA-N 2 2 446.979 2.964 10 0 IFAELP Cc1oc(-c2ccc(Cl)cc2)nc1C[N@H+]1CCC[C@H](C(=O)NCC[NH+]2CCOCC2)C1 ZINC000020240867 569357772 /nfs/dbraw/zinc/35/77/72/569357772.db2.gz XUQFNZHJXJFAAY-IBGZPJMESA-N 2 2 446.979 2.964 10 0 IFAELP CCc1ccc(C[N@H+](C)Cc2ccc(OC)c(OC[C@@H](O)C[NH+]3CCN(C)CC3)c2)cc1 ZINC000020541831 523920347 /nfs/dbraw/zinc/92/03/47/523920347.db2.gz HDPHOHHHZVXYSO-DEOSSOPVSA-N 2 2 441.616 2.877 10 0 IFAELP CCc1ccc(C[N@@H+](C)Cc2ccc(OC)c(OC[C@@H](O)C[NH+]3CCN(C)CC3)c2)cc1 ZINC000020541831 523920352 /nfs/dbraw/zinc/92/03/52/523920352.db2.gz HDPHOHHHZVXYSO-DEOSSOPVSA-N 2 2 441.616 2.877 10 0 IFAELP [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000015721913 568811932 /nfs/dbraw/zinc/81/19/32/568811932.db2.gz RXOAVNPNUYMDPP-GOTSBHOMSA-N 2 2 427.508 2.799 10 0 IFAELP Cc1oc(-c2ccc(Cl)cc2)nc1C[N@@H+]1CCC[C@@H](C(=O)NCC[NH+]2CCOCC2)C1 ZINC000020240865 569357723 /nfs/dbraw/zinc/35/77/23/569357723.db2.gz XUQFNZHJXJFAAY-LJQANCHMSA-N 2 2 446.979 2.964 10 0 IFAELP Cc1oc(-c2ccc(Cl)cc2)nc1C[N@H+]1CCC[C@@H](C(=O)NCC[NH+]2CCOCC2)C1 ZINC000020240865 569357724 /nfs/dbraw/zinc/35/77/24/569357724.db2.gz XUQFNZHJXJFAAY-LJQANCHMSA-N 2 2 446.979 2.964 10 0 IFAELP CCn1cc[nH+]c1CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000012299899 523540133 /nfs/dbraw/zinc/54/01/33/523540133.db2.gz OWUXSMQKGXIGRY-HSZRJFAPSA-N 2 2 445.567 2.542 10 0 IFAELP CCn1cc[nH+]c1CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1 ZINC000012299899 523540141 /nfs/dbraw/zinc/54/01/41/523540141.db2.gz OWUXSMQKGXIGRY-HSZRJFAPSA-N 2 2 445.567 2.542 10 0 IFAELP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1cccc(-n2nnc3cccnc32)c1 ZINC000035422215 527660353 /nfs/dbraw/zinc/66/03/53/527660353.db2.gz BHXWQDOCNNXRST-UHFFFAOYSA-N 2 2 447.587 2.886 10 0 IFAELP CC[NH+](CC)CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2C)CC1 ZINC000036256317 569586836 /nfs/dbraw/zinc/58/68/36/569586836.db2.gz VSKMDJGBUUTQIH-HSZRJFAPSA-N 2 2 428.621 2.770 10 0 IFAELP CC1(C)C[C@H]([NH2+]C2CCC2)[C@@]2(CCC(=O)NCC[NH+]3CCOCC3)CC[C@](C)(O)C[C@@H]12 ZINC000012531471 520553105 /nfs/dbraw/zinc/55/31/05/520553105.db2.gz MQQPHDRZYPUVAF-NBMBROAQSA-N 2 2 435.653 2.693 10 0 IFAELP CCc1ccc(C[N@H+](C)Cc2ccc(OC)c(OC[C@H](O)C[NH+]3CCN(C)CC3)c2)cc1 ZINC000020541836 523919992 /nfs/dbraw/zinc/91/99/92/523919992.db2.gz HDPHOHHHZVXYSO-XMMPIXPASA-N 2 2 441.616 2.877 10 0 IFAELP CCc1ccc(C[N@@H+](C)Cc2ccc(OC)c(OC[C@H](O)C[NH+]3CCN(C)CC3)c2)cc1 ZINC000020541836 523919998 /nfs/dbraw/zinc/91/99/98/523919998.db2.gz HDPHOHHHZVXYSO-XMMPIXPASA-N 2 2 441.616 2.877 10 0 IFAELP C[NH+]1CCC([N@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)NC3CCCCC3)c4=O)C2)CC1 ZINC000004260367 291343465 /nfs/dbraw/zinc/34/34/65/291343465.db2.gz VEODJJUQRHPIGF-ZWKOTPCHSA-N 2 2 427.593 2.816 10 0 IFAELP C[NH+]1CCC([N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)NC3CCCCC3)c4=O)C2)CC1 ZINC000004260367 291343468 /nfs/dbraw/zinc/34/34/68/291343468.db2.gz VEODJJUQRHPIGF-ZWKOTPCHSA-N 2 2 427.593 2.816 10 0 IFAELP Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)NCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000020760659 526458293 /nfs/dbraw/zinc/45/82/93/526458293.db2.gz HBLKDRPOFYNGBI-ACCUITESSA-N 2 2 432.590 2.748 10 0 IFAELP C[N@H+](Cc1ccsc1)C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000012163909 523483718 /nfs/dbraw/zinc/48/37/18/523483718.db2.gz QABGCVXMOUDNCO-UHFFFAOYSA-N 2 2 442.629 2.911 10 0 IFAELP C[N@@H+](Cc1ccsc1)C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000012163909 523483723 /nfs/dbraw/zinc/48/37/23/523483723.db2.gz QABGCVXMOUDNCO-UHFFFAOYSA-N 2 2 442.629 2.911 10 0 IFAELP CCn1cc[nH+]c1CNC(=O)C[C@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000012299898 523539962 /nfs/dbraw/zinc/53/99/62/523539962.db2.gz OWUXSMQKGXIGRY-QHCPKHFHSA-N 2 2 445.567 2.542 10 0 IFAELP CCn1cc[nH+]c1CNC(=O)C[C@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1 ZINC000012299898 523539969 /nfs/dbraw/zinc/53/99/69/523539969.db2.gz OWUXSMQKGXIGRY-QHCPKHFHSA-N 2 2 445.567 2.542 10 0 IFAELP COC(=O)CC[C@H]1C[N@H+](Cc2c[nH]nc2-c2ccc(OC)cc2)CC[C@H]1[NH+]1CCOCC1 ZINC000011784968 556352869 /nfs/dbraw/zinc/35/28/69/556352869.db2.gz RFOVIPHZDPEDNC-SIKLNZKXSA-N 2 2 442.560 2.561 10 0 IFAELP COC(=O)CC[C@H]1C[N@@H+](Cc2c[nH]nc2-c2ccc(OC)cc2)CC[C@H]1[NH+]1CCOCC1 ZINC000011784968 556352873 /nfs/dbraw/zinc/35/28/73/556352873.db2.gz RFOVIPHZDPEDNC-SIKLNZKXSA-N 2 2 442.560 2.561 10 0 IFAELP CC[NH+](CC)CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2C)CC1 ZINC000036256319 569586806 /nfs/dbraw/zinc/58/68/06/569586806.db2.gz VSKMDJGBUUTQIH-QHCPKHFHSA-N 2 2 428.621 2.770 10 0 IFAELP