smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)Nc1ccc(S(=O)(=O)N=C([O-])NN2CCS(=O)CC2)cc1	ZINC000002584156	204045003	/nfs/dbraw/zinc/04/50/03/204045003.db2.gz	PFBAWUKFRFXSQF-UHFFFAOYSA-N	0	1	374.444	-0.183	50	30		FBEAMN
Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NC(CO)(CO)CO	ZINC000002807438	525463656	/nfs/dbraw/zinc/46/36/56/525463656.db2.gz	NTBULRDOHVUCEH-OMCISZLKSA-N	0	1	350.331	-0.483	50	30		FBEAMN
Cn1c2nc(NN=Cc3ccccc3O)n(CCO)c2c(=O)n(C)c1=O	ZINC000004170745	527121026	/nfs/dbraw/zinc/12/10/26/527121026.db2.gz	JLRSHFVJGQQTFT-RQZCQDPDSA-N	0	1	358.358	-0.422	50	30		FBEAMN
Cn1c2nc(NN=Cc3ccc([N+](=O)[O-])cc3)n(CCO)c2c(=O)[nH]c1=O	ZINC000008926271	207252291	/nfs/dbraw/zinc/25/22/91/207252291.db2.gz	FAVUNUQWVOGTMA-LZYBPNLTSA-N	0	1	373.329	-0.230	50	30		FBEAMN
Cc1c(NN=C2C(=O)NC(=S)NC2=O)c(=O)n(-c2ccccc2)n1C	ZINC000009165833	210820370	/nfs/dbraw/zinc/82/03/70/210820370.db2.gz	BRCQJROTFPKKLY-UHFFFAOYSA-N	0	1	358.383	-0.217	50	30		FBEAMN
Cn1c2nc(NN=Cc3ccc(O)cc3O)n(CCO)c2c(=O)n(C)c1=O	ZINC000009173376	263359873	/nfs/dbraw/zinc/35/98/73/263359873.db2.gz	PKEZWEJTRNAALQ-CAOOACKPSA-N	0	1	374.357	-0.717	50	30		FBEAMN
Cn1c2nc(NN=Cc3ccc(O)cc3O)n(CCO)c2c(=O)[nH]c1=O	ZINC000009192790	263359841	/nfs/dbraw/zinc/35/98/41/263359841.db2.gz	GJAMRQNSSTYMDS-FRKPEAEDSA-N	0	1	360.330	-0.727	50	30		FBEAMN
COc1cccc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2CCO)c1O	ZINC000009192792	263359996	/nfs/dbraw/zinc/35/99/96/263359996.db2.gz	YRASPQVTOBRNPQ-CAOOACKPSA-N	0	1	374.357	-0.424	50	30		FBEAMN
C[C@H](O)Cn1c(NN=Cc2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000010272083	485143203	/nfs/dbraw/zinc/14/32/03/485143203.db2.gz	SZFRLQFVFBMSEA-INAZWQERSA-N	0	1	374.357	-0.339	50	30		FBEAMN
C[C@@H](O)Cn1c(NN=Cc2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000010272084	483396326	/nfs/dbraw/zinc/39/63/26/483396326.db2.gz	SZFRLQFVFBMSEA-WTEYRUJWSA-N	0	1	374.357	-0.339	50	30		FBEAMN
CS(=O)(=O)N(CCC#N)Cc1ccc(C=C2C(=O)NC(=O)NC2=O)o1	ZINC000012285406	484296733	/nfs/dbraw/zinc/29/67/33/484296733.db2.gz	AUJFPJRBTABWKU-UHFFFAOYSA-N	0	1	366.355	-0.296	50	30		FBEAMN
Cn1c(N)c(C=NNc2nn3cnnc3c3ccccc32)c(=O)n(C)c1=O	ZINC000013785949	483462486	/nfs/dbraw/zinc/46/24/86/483462486.db2.gz	UVSWWFMKIMSKTF-CNHKJKLMSA-N	0	1	365.357	-0.297	50	30		FBEAMN
C=CCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(c4ccccc4NC3=O)[C@H]2C1=O	ZINC000016026452	484542656	/nfs/dbraw/zinc/54/26/56/484542656.db2.gz	JGTYMOHQNZJJJV-JQZVDIJISA-N	0	1	368.393	-0.142	50	30		FBEAMN
CCN1CCN(C(=O)c2c[nH]c(=O)c(C#N)c2C)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077343713	484679086	/nfs/dbraw/zinc/67/90/86/484679086.db2.gz	GPFJBYGPQDFIBW-KGLIPLIRSA-N	0	1	364.427	-0.089	50	30		FBEAMN
C=CCN1C(=O)[C@H]2[C@H](CCC(N)=O)N[C@]3(c4ccccc4NC3=O)[C@H]2C1=O	ZINC000100783012	222252742	/nfs/dbraw/zinc/25/27/42/222252742.db2.gz	JGTYMOHQNZJJJV-JLMZAJLHSA-N	0	1	368.393	-0.142	50	30		FBEAMN
C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@]21c2ccccc2NC1=O	ZINC000101232415	206226545	/nfs/dbraw/zinc/22/65/45/206226545.db2.gz	JGTYMOHQNZJJJV-OUFKLWKOSA-N	0	1	368.393	-0.142	50	30		FBEAMN
C=CCN1C[C@@]2(C(=O)[O-])C[N@@H+](Cc3cc(=O)n4[n-]c(C)cc4n3)C[C@H]2C1=O	ZINC000102817998	484265408	/nfs/dbraw/zinc/26/54/08/484265408.db2.gz	DNBFBUCRWXIDRF-UGSOOPFHSA-N	0	1	371.397	-0.138	50	30		FBEAMN
CS(=O)(=O)N1CCC(C(=O)N2CCc3[nH]c(=O)c(C#N)cc3C2)CC1	ZINC000225681416	484880794	/nfs/dbraw/zinc/88/07/94/484880794.db2.gz	DLENQMYKIPIPGL-UHFFFAOYSA-N	0	1	364.427	-0.197	50	30		FBEAMN
C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@@]21c2ccccc2NC1=O	ZINC000229657124	206226535	/nfs/dbraw/zinc/22/65/35/206226535.db2.gz	JGTYMOHQNZJJJV-WGDDSDEBSA-N	0	1	368.393	-0.142	50	30		FBEAMN
C=CCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(c4ccccc4NC3=O)[C@H]2C1=O	ZINC000230039694	484916335	/nfs/dbraw/zinc/91/63/35/484916335.db2.gz	JGTYMOHQNZJJJV-DKEWWPDHSA-N	0	1	368.393	-0.142	50	30		FBEAMN
Cn1c(N)c(C=NNc2nn3cnnc3c3ccccc32)c(=O)n(C)c1=O	ZINC000252680034	527073268	/nfs/dbraw/zinc/07/32/68/527073268.db2.gz	UVSWWFMKIMSKTF-UHFFFAOYSA-N	0	1	365.357	-0.297	50	30		FBEAMN