smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(S(=O)(=O)[N-]CCCc2nn(-c3ccccc3)c(N)c2C#N)c(=O)n(C)c1=O ZINC000031584188 1072613270 /nfs/dbraw/zinc/61/32/70/1072613270.db2.gz FCIVVBPZVIRMQP-UHFFFAOYSA-N -1 1 443.489 -0.365 20 30 IBEDMM Cc1nsc(N2CCN(C(=O)c3ccc(S(=O)(=O)[N-]CC(N)=O)o3)CC2)c1C#N ZINC000427585340 1072294745 /nfs/dbraw/zinc/29/47/45/1072294745.db2.gz ZKGGQZWMNZSKHV-UHFFFAOYSA-N -1 1 438.491 -0.358 20 30 IBEDMM N#Cc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)[N-]CC(N)=O)o3)CC2)cc1 ZINC000468028828 1074558011 /nfs/dbraw/zinc/55/80/11/1074558011.db2.gz JDLIVVYNTCKBEX-UHFFFAOYSA-N -1 1 431.474 -0.127 20 30 IBEDMM N#C[C@H]1CN(C(=O)c2ccc(S(=O)(=O)[N-]CC(N)=O)o2)CCN1Cc1ccccc1 ZINC000469522850 1074620050 /nfs/dbraw/zinc/62/00/50/1074620050.db2.gz ZCZPIRDYTRCCPP-HNNXBMFYSA-N -1 1 431.474 -0.107 20 30 IBEDMM N#C[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)[N-]CC(N)=O)o2)CCN1Cc1ccccc1 ZINC000469522851 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SOOHXAXOXJIQMM-ISCDUZKHSA-N -1 1 433.339 -0.472 20 30 IBEDMM C=CCS(=O)(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O ZINC001259923118 1073638957 /nfs/dbraw/zinc/63/89/57/1073638957.db2.gz SOOHXAXOXJIQMM-QYVSTXNMSA-N -1 1 433.339 -0.472 20 30 IBEDMM C=CCS(=O)(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@@H]2[C@@H]1O ZINC001259923119 1073639028 /nfs/dbraw/zinc/63/90/28/1073639028.db2.gz SOOHXAXOXJIQMM-ZRPKBAQZSA-N -1 1 433.339 -0.472 20 30 IBEDMM C=CCS(=O)(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2O[P@](=O)([O-])O[C@@H]12 ZINC001259923570 1073639020 /nfs/dbraw/zinc/63/90/20/1073639020.db2.gz QOPDQFAGNKTQCE-ISCDUZKHSA-N -1 1 433.339 -0.472 20 30 IBEDMM C=CCS(=O)(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2O[P@](=O)([O-])O[C@H]12 ZINC001259923571 1073638997 /nfs/dbraw/zinc/63/89/97/1073638997.db2.gz QOPDQFAGNKTQCE-ZRPKBAQZSA-N -1 1 433.339 -0.472 20 30 IBEDMM C=C[C@@H]1C[C@]1(NS(=O)(=O)c1nc2nc(Cl)ccn2n1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001260180439 1073643410 /nfs/dbraw/zinc/64/34/10/1073643410.db2.gz QBPQGSLBGGBFNN-XLKFXECMSA-N -1 1 446.898 -0.391 20 30 IBEDMM O=C[C@H]([N-]S(=O)(=O)c1cc(Br)c(Cl)s1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001260492482 1073646525 /nfs/dbraw/zinc/64/65/25/1073646525.db2.gz FEQATUWRGMWXEM-HIORRCEOSA-N -1 1 438.705 -0.915 20 30 IBEDMM C#CCNS(=O)(=O)N1CCN(C(=O)Cc2c(C)nc(-c3ccncc3)[n-]c2=O)CC1 ZINC001302921457 1073921507 /nfs/dbraw/zinc/92/15/07/1073921507.db2.gz FEBMZDDJRQAIFQ-UHFFFAOYSA-N -1 1 430.490 -0.705 20 30 IBEDMM N#Cc1cn(C2CN(C(=O)N[C@H]3CCCN(CCN4CCOCC4)C3)C2)c(=O)[n-]c1=O ZINC001313204884 1074040551 /nfs/dbraw/zinc/04/05/51/1074040551.db2.gz GNXSDQUZNZZSFN-INIZCTEOSA-N -1 1 431.497 -0.817 20 30 IBEDMM N#Cc1cn(C2CN(C(=O)N[C@@H]3CCCN(CCN4CCOCC4)C3)C2)c(=O)[n-]c1=O ZINC001313204885 1074040798 /nfs/dbraw/zinc/04/07/98/1074040798.db2.gz GNXSDQUZNZZSFN-MRXNPFEDSA-N -1 1 431.497 -0.817 20 30 IBEDMM Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N=C1[N-]S(=O)(=O)c2ccccc21 ZINC001321413690 1074231323 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