smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=O)NN=Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(Nc2ccccc2)n1	ZINC000013517440	562991154	/nfs/dbraw/zinc/99/11/54/562991154.db2.gz	LZFJGTLJGMHJPL-SDBHATRESA-N	0	0	429.397	0.039	1	10		ICCFRN
[N-]=[N+]=NC[C@H]1O[C@H](O[C@H]2[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]2O)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1O	ZINC000028653610	563061287	/nfs/dbraw/zinc/06/12/87/563061287.db2.gz	LCOVLUDHOJOONX-BHQRSMCUSA-N	0	0	426.354	0.291	1	10		ICCFRN
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)[C@@H](N)Cc3ccc(O)cc3)O2)c(=O)[nH]c1=O	ZINC000029251731	563077254	/nfs/dbraw/zinc/07/72/54/563077254.db2.gz	LHYWOANRBUCIPU-CAOSSQGBSA-N	0	0	430.421	0.630	1	10		ICCFRN
CCCN(CC)c1ccc(/C=C(\C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1O	ZINC000029325874	563078016	/nfs/dbraw/zinc/07/80/16/563078016.db2.gz	RUXYSXYHHNYEKI-BOLAHJDWSA-N	0	0	436.505	0.354	1	10		ICCFRN
CC(=O)NCCNc1ccc(NCCNC(C)=O)c2c1C(=O)c1c(O)ccc(O)c1C2=O	ZINC000031438823	563083304	/nfs/dbraw/zinc/08/33/04/563083304.db2.gz	LNCJJXSRZVUNDL-UHFFFAOYSA-N	0	0	440.456	0.969	1	10		ICCFRN
O=S(=O)(c1ccc(O)c(O)c1)N1CCN(S(=O)(=O)c2ccc(O)c(O)c2)CC1	ZINC000045367575	563133156	/nfs/dbraw/zinc/13/31/56/563133156.db2.gz	DNZGHSXUCVEJDF-UHFFFAOYSA-N	0	0	430.460	0.204	1	10		ICCFRN
O=S(=O)(NCCCCNS(=O)(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	ZINC000045394571	563134287	/nfs/dbraw/zinc/13/42/87/563134287.db2.gz	BOOMRRILWIPHLS-UHFFFAOYSA-N	0	0	432.476	0.546	1	10		ICCFRN
O[C@H]1[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)O[C@H](CSc2nccs2)[C@H]1O	ZINC000049792827	563139883	/nfs/dbraw/zinc/13/98/83/563139883.db2.gz	RRCXGGRODYPJLN-ZGOQAQPGSA-N	0	0	436.519	0.895	1	10		ICCFRN
O[C@@H]1[C@H](O)[C@@H](CSc2nccs2)O[C@@H]1n1cnc2c1ncnc2N[C@@H]1CCOC1	ZINC000049792828	563139881	/nfs/dbraw/zinc/13/98/81/563139881.db2.gz	RRCXGGRODYPJLN-RYQNPAGMSA-N	0	0	436.519	0.895	1	10		ICCFRN
O[C@H]1[C@H](n2cnc3c2ncnc3N[C@H]2CCOC2)O[C@H](CSc2nccs2)[C@H]1O	ZINC000049792829	563139855	/nfs/dbraw/zinc/13/98/55/563139855.db2.gz	RRCXGGRODYPJLN-UOYPZJKHSA-N	0	0	436.519	0.895	1	10		ICCFRN
O[C@@H]1[C@H](O)[C@@H](CSc2nccs2)O[C@@H]1n1cnc2c1ncnc2N[C@H]1CCOC1	ZINC000049792830	563139906	/nfs/dbraw/zinc/13/99/06/563139906.db2.gz	RRCXGGRODYPJLN-QTUBRAOZSA-N	0	0	436.519	0.895	1	10		ICCFRN
CCN(CC)c1ccc(/C=C2\NC(=O)N(C[C@H](O)CN3CCN(CCO)CC3)C2=O)cc1	ZINC000095595041	563191182	/nfs/dbraw/zinc/19/11/82/563191182.db2.gz	PLPVWKOMEUUEBG-YLCCHKQJSA-N	0	0	445.564	0.396	1	10		ICCFRN
CCN(CC)c1ccc(/C=C2\NC(=O)N(C[C@@H](O)CN3CCN(CCO)CC3)C2=O)cc1	ZINC000095595042	563191216	/nfs/dbraw/zinc/19/12/16/563191216.db2.gz	PLPVWKOMEUUEBG-RLKVQFJASA-N	0	0	445.564	0.396	1	10		ICCFRN
C[NH2+][C@H]1c2c([O-])c3c(cc2OCCC1=O)C(=O)c1cc(OC)c(O)c(C(O)O)c1C3=O	ZINC000103524242	291312016	/nfs/dbraw/zinc/31/20/16/291312016.db2.gz	CMFIPQMHAFHEGB-MRXNPFEDSA-N	0	0	429.381	0.960	1	10	biogenic,in-vitro	ICCFRN
CCOC(=O)N1CCN(c2c(=O)c(=O)c2N2CCN(c3ccc(OC)cc3)CC2)CC1	ZINC000008671942	535779038	/nfs/dbraw/zinc/77/90/38/535779038.db2.gz	CKPMXYDWQDTIMS-UHFFFAOYSA-N	0	0	428.489	0.896	3	10		ICCFRN
COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)NC3=N1	ZINC000013656372	562999422	/nfs/dbraw/zinc/99/94/22/562999422.db2.gz	YLGLBGPCVQKLMK-SAZGQGMLSA-N	0	0	429.429	0.299	3	10		ICCFRN