smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)COCCn1c(Cc2ccncc2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001286609650 1060720468 /nfs/dbraw/zinc/72/04/68/1060720468.db2.gz PNFVJBVLWAKFCP-UHFFFAOYSA-N -1 1 466.508 2.752 20 30 JFEDMM C=CCCOCCn1c(-c2cccnc2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001286712146 1060833654 /nfs/dbraw/zinc/83/36/54/1060833654.db2.gz ZSEIJLYYSMHNKT-UHFFFAOYSA-N -1 1 452.481 2.828 20 30 JFEDMM C=CCCn1cc(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)nn1 ZINC001290039792 1061755755 /nfs/dbraw/zinc/75/57/55/1061755755.db2.gz QXOHSTDFPJITCZ-UHFFFAOYSA-N -1 1 455.496 2.679 20 30 JFEDMM N#Cc1ccc(N2CCN(C(=O)c3ccc(I)c([O-])c3)CC2)c(F)c1 ZINC001292590748 1065307973 /nfs/dbraw/zinc/30/79/73/1065307973.db2.gz OLLXIEFDTXONIU-UHFFFAOYSA-N -1 1 451.239 2.970 20 30 JFEDMM CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCC3CCN(CC#N)CC3)c2)cc1 ZINC001293420448 1066002301 /nfs/dbraw/zinc/00/23/01/1066002301.db2.gz MVFJKDDHHLAWFI-UHFFFAOYSA-N -1 1 456.568 2.851 20 30 JFEDMM C#CCCCn1c(N2CCC(C[N-]C(=O)C(F)(F)F)CC2)nnc1[C@@]1(OC(C)C)CCOC1 ZINC001286359881 1060121205 /nfs/dbraw/zinc/12/12/05/1060121205.db2.gz MCCYXMLVORIPOI-OAQYLSRUSA-N -1 1 471.524 2.627 20 30 JFEDMM C#CC[C@]1(C(=O)Nc2ccc(OC)c([N-]S(C)(=O)=O)c2)CCCN1C(=O)OC(C)(C)C ZINC001290637452 1062520798 /nfs/dbraw/zinc/52/07/98/1062520798.db2.gz QVYNDVNLLKKQGX-OAQYLSRUSA-N -1 1 451.545 2.798 20 30 JFEDMM C#CCN(CC(=O)NCc1ccccc1[N-]S(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C ZINC001292649609 1065386960 /nfs/dbraw/zinc/38/69/60/1065386960.db2.gz BOHYWOVMWRHHCL-UHFFFAOYSA-N -1 1 457.552 2.974 20 30 JFEDMM N#CCc1ccnc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)c2)c1 ZINC001294623298 1062129270 /nfs/dbraw/zinc/12/92/70/1062129270.db2.gz CKOGXPZQVSNDEC-UHFFFAOYSA-N -1 1 450.476 2.972 20 30 JFEDMM C=CCNC(=O)Cn1c(-c2cc3ccccc3o2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001286782543 1060929368 /nfs/dbraw/zinc/92/93/68/1060929368.db2.gz YCTBLAVCRCEVRZ-UHFFFAOYSA-N -1 1 490.486 2.888 20 30 JFEDMM N#C[C@@]1(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)CCCOC1 ZINC001290045788 1061763453 /nfs/dbraw/zinc/76/34/53/1061763453.db2.gz IZTAUQWLUSBCHS-QFIPXVFZSA-N -1 1 457.508 2.908 20 30 JFEDMM C#CC[C@@]1(C(=O)Nc2ccc(OC)c([N-]S(C)(=O)=O)c2)CCCN1C(=O)OC(C)(C)C ZINC001290637450 1062520680 /nfs/dbraw/zinc/52/06/80/1062520680.db2.gz QVYNDVNLLKKQGX-NRFANRHFSA-N -1 1 451.545 2.798 20 30 JFEDMM C=CCNC(=O)CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(OCC)cc2)ccc1Cl ZINC001295644623 1063686673 /nfs/dbraw/zinc/68/66/73/1063686673.db2.gz VRGNHMHLDLVUDJ-UHFFFAOYSA-N -1 1 451.932 2.572 20 30 JFEDMM N#Cc1ccc(N2CCN(C(=O)c3ccc(I)cc3[O-])CC2)c(F)c1 ZINC001292590681 1065307953 /nfs/dbraw/zinc/30/79/53/1065307953.db2.gz MNMLIDDXRRXKFM-UHFFFAOYSA-N -1 1 451.239 2.970 20 30 JFEDMM C=CCS(=O)(=O)CCn1c([C@@H]2CCCOC2)nnc1N1CCC(C(=O)c2ccc([O-])cc2)CC1 ZINC001286820925 1061049559 /nfs/dbraw/zinc/04/95/59/1061049559.db2.gz VVOBQHUEFVRNKL-HXUWFJFHSA-N -1 1 488.610 2.578 20 30 JFEDMM N#C[C@]1(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)CCCOC1 ZINC001290045787 1061763535 /nfs/dbraw/zinc/76/35/35/1061763535.db2.gz IZTAUQWLUSBCHS-JOCHJYFZSA-N -1 1 457.508 2.908 20 30 JFEDMM COC(=O)CN(CC#N)C(=O)c1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1 ZINC001293842815 1066344557 /nfs/dbraw/zinc/34/45/57/1066344557.db2.gz OCNXVGZJPMVFDZ-UHFFFAOYSA-N -1 1 455.414 2.645 20 30 JFEDMM N#C[C@H]1CN(C(=O)c2cccc(S(=O)(=O)[N-]c3ccc(Br)cc3)c2)CCO1 ZINC001292864908 1065579184 /nfs/dbraw/zinc/57/91/84/1065579184.db2.gz NQDCXSCWPWWUHO-INIZCTEOSA-N -1 1 450.314 2.614 20 30 JFEDMM N#CCCn1ccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)c2)n1 ZINC001293773189 1066263317 /nfs/dbraw/zinc/26/33/17/1066263317.db2.gz PKIANAHNVPKOIG-UHFFFAOYSA-N -1 1 453.480 2.621 20 30 JFEDMM N#C[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)[N-]c3ccc(Br)cc3)c2)CCO1 ZINC001292864909 1065579283 /nfs/dbraw/zinc/57/92/83/1065579283.db2.gz NQDCXSCWPWWUHO-MRXNPFEDSA-N -1 1 450.314 2.614 20 30 JFEDMM C#CCCCn1c(N2CCC(C[N-]C(=O)C(F)(F)F)CC2)nnc1[C@]1(OC(C)C)CCOC1 ZINC001286359880 1060121158 /nfs/dbraw/zinc/12/11/58/1060121158.db2.gz MCCYXMLVORIPOI-NRFANRHFSA-N -1 1 471.524 2.627 20 30 JFEDMM C=CCS(=O)(=O)CCn1c([C@H]2CCCOC2)nnc1N1CCC(C(=O)c2ccc([O-])cc2)CC1 ZINC001286820924 1061049604 /nfs/dbraw/zinc/04/96/04/1061049604.db2.gz VVOBQHUEFVRNKL-FQEVSTJZSA-N -1 1 488.610 2.578 20 30 JFEDMM C#CCSCCn1c(Cc2ccncc2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001286508279 1060538923 /nfs/dbraw/zinc/53/89/23/1060538923.db2.gz POTIIYWNORVNMC-UHFFFAOYSA-N -1 1 466.533 2.525 20 30 JFEDMM C=CCS(=O)(=O)CCn1c(-c2cccn2C)nnc1N1CCC(C(=O)c2ccc([O-])cc2)CC1 ZINC001286818119 1061035867 /nfs/dbraw/zinc/03/58/67/1061035867.db2.gz BYPYQAQJLAMACP-UHFFFAOYSA-N -1 1 483.594 2.689 20 30 JFEDMM C=CCn1c(COc2ccccc2OC)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001286778107 1060915109 /nfs/dbraw/zinc/91/51/09/1060915109.db2.gz YZUPZGASJYFPOR-UHFFFAOYSA-N -1 1 453.465 2.947 20 30 JFEDMM