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@@H]1CCC(N=Nc2ccc3c(c2)OCO3)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100761373	205948516	/nfs/dbraw/zinc/94/85/16/205948516.db2.gz	RYPXHPXCTLROJV-OXBFRWJMSA-N	-1	1	356.338	1.841	1	30		FDEFMM
C[C@@H]1C([O-])=C2C(=O)N[C@H](Cc3ccc(cc3)OC[C@H]3O[C@@H]3CC[C@@H]1O)C2=O	ZINC000103186604	209246473	/nfs/dbraw/zinc/24/64/73/209246473.db2.gz	VTJGYKOVEXOBKN-FIHXCECUSA-N	-1	1	373.405	1.046	1	30		FDEFMM
C[C@H]1CCC(N=Nc2ccc3c(c2)OCO3)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100761377	209217491	/nfs/dbraw/zinc/21/74/91/209217491.db2.gz	RYPXHPXCTLROJV-ZLAABENQSA-N	-1	1	356.338	1.841	1	30		FDEFMM
O=C(/C=C/C#CC#Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1)NO	ZINC000013604344	210144476	/nfs/dbraw/zinc/14/44/76/210144476.db2.gz	UGKFTXPHYMSHBL-VGOFMYFVSA-N	-1	1	366.398	1.904	1	30		FDEFMM
N[C@]1(C(=O)[O-])C[C@H](C(=O)[O-])[N@H+](Cc2ccccc2C#Cc2ccccc2)C1	ZINC000029563189	210165705	/nfs/dbraw/zinc/16/57/05/210165705.db2.gz	DLMCYSYJJKBPGP-WIYYLYMNSA-N	-1	1	364.401	1.527	1	30		FDEFMM
CC([O-])=C1C(=O)[C@@H]2[C@@H]3[C@@H](Cc4cccc5c4[C@H]3C(=O)N5C)C(C)(C)N2C1=O	ZINC000101904548	222286940	/nfs/dbraw/zinc/28/69/40/222286940.db2.gz	CSDOXCPMZIXYPE-CGONMDNRSA-N	-1	1	366.417	1.939	1	30		FDEFMM
CC(=O)Oc1ccccc1C(=O)[N-]c1c(C#N)[n+]([O-])c2ccccc2[n+]1[O-]	ZINC000101721606	222281772	/nfs/dbraw/zinc/28/17/72/222281772.db2.gz	JUBCWTLFBCNPIA-UHFFFAOYSA-N	-1	1	364.317	1.156	1	30		FDEFMM
C[C@@H]1C([O-])=C2C(=O)N[C@H](Cc3ccc(cc3)OC[C@H]3O[C@@H]3CC[C@H]1O)C2=O	ZINC000103186602	222323189	/nfs/dbraw/zinc/32/31/89/222323189.db2.gz	VTJGYKOVEXOBKN-MRFFSAJRSA-N	-1	1	373.405	1.046	1	30		FDEFMM
Cc1nn(-c2ccccc2)c(Cl)c1C=CC([O-])=C1C(=O)NC(=O)NC1=O	ZINC000102887232	205982669	/nfs/dbraw/zinc/98/26/69/205982669.db2.gz	VGEXVPKETQJORW-BQYQJAHWSA-N	-1	1	372.768	1.399	1	30		FDEFMM
N#Cc1ccc(Cc2c3nc(=S)[n-]c(=O)n3[nH]c2NC(N)=S)cc1	ZINC000169309422	206249124	/nfs/dbraw/zinc/24/91/24/206249124.db2.gz	XWOFQGDKFUKFFI-UHFFFAOYSA-N	-1	1	357.424	1.198	1	30		FDEFMM
CCC1=C(C)[C@@H]2OC(O)(O)C[C@@H](Cc3cc4c(c([O-])c32)C(=O)C=CC4=O)O1	ZINC000003647290	560189106	/nfs/dbraw/zinc/18/91/06/560189106.db2.gz	CQKOKBLBQRAHGE-RWTORFTKSA-N	-1	1	372.373	1.017	1	30	in-vitro	FDEFMM
CNC(=O)c1ccc(NN=C2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1	ZINC000040640980	205074184	/nfs/dbraw/zinc/07/41/84/205074184.db2.gz	DYMZYMPBWXUBRA-CONVLBPTSA-N	-1	1	369.381	1.472	1	30		FDEFMM
CCC1=C(C)[C@@H]2OC(O)(O)C[C@@H](Cc3cc4c(c([O-])c32)C(=O)C=CC4=O)O1	ZINC000003647292	560189125	/nfs/dbraw/zinc/18/91/25/560189125.db2.gz	CQKOKBLBQRAHGE-DQNAHFDYSA-N	-1	1	372.373	1.017	1	30	in-vitro	FDEFMM
C[C@@H]1CCC(N=Nc2ccc3c(c2)OCO3)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040465848	208255608	/nfs/dbraw/zinc/25/56/08/208255608.db2.gz	RYPXHPXCTLROJV-TUOMYPBUSA-N	-1	1	356.338	1.841	1	30		FDEFMM
COC(=O)c1ccccc1S(=O)(=O)N=C([O-])Nc1nccc(C)n1	ZINC000039008242	208207395	/nfs/dbraw/zinc/20/73/95/208207395.db2.gz	VGBNSONMEGTIDX-UHFFFAOYSA-N	-1	1	350.356	1.286	1	30	in-vitro	FDEFMM
COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nccc(C)n1	ZINC000039008242	208207400	/nfs/dbraw/zinc/20/74/00/208207400.db2.gz	VGBNSONMEGTIDX-UHFFFAOYSA-N	-1	1	350.356	1.286	1	30	in-vitro	FDEFMM
CNC(=O)c1ccc(NN=C2CC[C@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1	ZINC000040640983	208261231	/nfs/dbraw/zinc/26/12/31/208261231.db2.gz	DYMZYMPBWXUBRA-ADUAYUHLSA-N	-1	1	369.381	1.472	1	30		FDEFMM
Cc1ccc2occ(C=CC([O-])=C3C(=O)N(C)C(=O)N(C)C3=O)c(=O)c2c1	ZINC000103202593	222324697	/nfs/dbraw/zinc/32/46/97/222324697.db2.gz	IMJQQSOOUKIREG-AATRIKPKSA-N	-1	1	368.345	1.350	1	30		FDEFMM
Cc1cccc(NC(=O)C(NNC(C)(C)C)=C2NC(=S)[N-]C2=O)c1C	ZINC000017214464	211182680	/nfs/dbraw/zinc/18/26/80/211182680.db2.gz	QOJBXSBNNISEPK-WJSMNSIRSA-N	-1	1	361.471	1.359	1	30		FDEFMM
CC[C@H](C(=O)NCC(=O)N(O)CCC[P@](=O)([O-])O)c1ccccc1	ZINC000013644071	220080216	/nfs/dbraw/zinc/08/02/16/220080216.db2.gz	JADIYOQEKLLKLN-ZDUSSCGKSA-N	-1	1	358.331	1.082	1	30		FDEFMM