smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NCC(=O)Nc1ccc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c12	ZINC000001649356	562923787	/nfs/dbraw/zinc/92/37/87/562923787.db2.gz	XUIJAFKFOSHHEL-UHFFFAOYSA-N	-3	1	440.433	-0.523	1	0		IBAFML
CN(CCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])Cc1cnc2nc(N)nc(N)c2n1	ZINC000004772212	562943573	/nfs/dbraw/zinc/94/35/73/562943573.db2.gz	LVMVXQIJHHTGBR-NSHDSACASA-N	-2	1	434.457	-0.380	1	0		IBAFML
CC(C)[C@@H](NC(=O)Cn1ccc2c(=O)n(CC(=O)[O-])c(=O)[n-]c2c1=O)C(=O)C(F)(F)F	ZINC000013746984	563004168	/nfs/dbraw/zinc/00/41/68/563004168.db2.gz	XOFCFVNEUVKTEB-LLVKDONJSA-N	-2	1	446.338	-0.792	1	0		IBAFML
CC(C)[C@H](NC(=O)Cn1ccc2c(=O)n(CC(=O)[O-])c(=O)[n-]c2c1=O)C(=O)C(F)(F)F	ZINC000013746985	563004107	/nfs/dbraw/zinc/00/41/07/563004107.db2.gz	XOFCFVNEUVKTEB-NSHDSACASA-N	-2	1	446.338	-0.792	1	0		IBAFML
Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](COCP(=O)([O-])[O-])O1	ZINC000013797181	563007479	/nfs/dbraw/zinc/00/74/79/563007479.db2.gz	GIIWFVBWXMGZIX-XLPZGREQSA-N	-4	1	425.231	-0.674	1	0		IBAFML
Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](COC[P@](=O)([O-])O)O1	ZINC000013797181	563007477	/nfs/dbraw/zinc/00/74/77/563007477.db2.gz	GIIWFVBWXMGZIX-XLPZGREQSA-N	-3	1	425.231	-0.674	1	0		IBAFML
Nc1nc(=O)c2c([nH]1)NC[C@@H](NCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C2	ZINC000013820127	563009931	/nfs/dbraw/zinc/00/99/31/563009931.db2.gz	OLNLRVHYZZQGBF-JSGCOSHPSA-N	-2	1	444.448	-0.474	1	0		IBAFML
Nc1nc(=O)c2c([nH]1)NC[C@H](NCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C2	ZINC000013820129	563009954	/nfs/dbraw/zinc/00/99/54/563009954.db2.gz	OLNLRVHYZZQGBF-OCCSQVGLSA-N	-2	1	444.448	-0.474	1	0		IBAFML
Nc1nc(=O)c2c([nH]1)NC[C@H](NCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C2	ZINC000027710438	563045679	/nfs/dbraw/zinc/04/56/79/563045679.db2.gz	OLNLRVHYZZQGBF-TZMCWYRMSA-N	-2	1	444.448	-0.474	1	0		IBAFML
Nc1nc(=O)c2c([nH]1)NC[C@@H](NCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C2	ZINC000027710441	563045631	/nfs/dbraw/zinc/04/56/31/563045631.db2.gz	OLNLRVHYZZQGBF-GXTWGEPZSA-N	-2	1	444.448	-0.474	1	0		IBAFML
Nc1nc2c(ncn2CCOC[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)c(=O)[nH]1	ZINC000031997125	563083925	/nfs/dbraw/zinc/08/39/25/563083925.db2.gz	WIQKIFHQKGWZBQ-UHFFFAOYSA-N	-3	1	449.146	-0.912	1	0		IBAFML
Nc1nc2c(ncn2CCOC[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000031997125	563083924	/nfs/dbraw/zinc/08/39/24/563083924.db2.gz	WIQKIFHQKGWZBQ-UHFFFAOYSA-N	-3	1	449.146	-0.912	1	0		IBAFML
Nc1ccn(C/C=C\COC[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)c(=O)n1	ZINC000034073369	563085433	/nfs/dbraw/zinc/08/54/33/563085433.db2.gz	PMGMGDUJSCNLIX-UPHRSURJSA-N	-3	1	435.159	-0.233	1	0		IBAFML
Nc1ccn(C/C=C\COC[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)c(=O)n1	ZINC000034073369	563085431	/nfs/dbraw/zinc/08/54/31/563085431.db2.gz	PMGMGDUJSCNLIX-UPHRSURJSA-N	-3	1	435.159	-0.233	1	0		IBAFML
CCSc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000034867631	563088398	/nfs/dbraw/zinc/08/83/98/563088398.db2.gz	IYIDIBWNNKKJSO-PEBGCTIMSA-N	-2	1	448.283	-0.799	1	0		IBAFML
CCSc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000034867631	563088397	/nfs/dbraw/zinc/08/83/97/563088397.db2.gz	IYIDIBWNNKKJSO-PEBGCTIMSA-N	-2	1	448.283	-0.799	1	0		IBAFML
Nc1ccn([C@@H]2C=C[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O2)c(=O)n1	ZINC000040718694	563106039	/nfs/dbraw/zinc/10/60/39/563106039.db2.gz	ODABMYZCVVKNPM-SVRRBLITSA-N	-3	1	449.142	-0.378	1	0		IBAFML
Nc1ccn([C@@H]2C=C[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O2)c(=O)n1	ZINC000040718694	563106038	/nfs/dbraw/zinc/10/60/38/563106038.db2.gz	ODABMYZCVVKNPM-SVRRBLITSA-N	-3	1	449.142	-0.378	1	0		IBAFML
Cc1ccc(S(=O)(=O)N(CCOCP(=O)([O-])[O-])Cn2ccc(=O)[nH]c2=O)cc1	ZINC000043060205	563117586	/nfs/dbraw/zinc/11/75/86/563117586.db2.gz	ODJAUQMNTOVEJT-UHFFFAOYSA-N	-2	1	433.379	-0.355	1	0		IBAFML
Cc1ccc(S(=O)(=O)N(CCOCP(=O)([O-])[O-])Cn2cc(C)c(=O)[nH]c2=O)cc1	ZINC000043066684	563117934	/nfs/dbraw/zinc/11/79/34/563117934.db2.gz	FSJQXPJTAXREIT-UHFFFAOYSA-N	-2	1	447.406	-0.046	1	0		IBAFML
Cc1ccc(S(=O)(=O)N(CCOCP(=O)([O-])[O-])Cn2ccc(N)nc2=O)cc1	ZINC000043073547	563118137	/nfs/dbraw/zinc/11/81/37/563118137.db2.gz	VRSNSPOLXXCACA-UHFFFAOYSA-N	-2	1	432.395	-0.066	1	0		IBAFML
CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=S)[n-]c2=O)[C@H](O)[C@@H]1O	ZINC000045253366	563126830	/nfs/dbraw/zinc/12/68/30/563126830.db2.gz	YNJCCMWVLMMBFV-ZOQUXTDFSA-N	-3	1	434.256	-0.182	1	0		IBAFML
O=c1ccn(COCCCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000045299256	563128970	/nfs/dbraw/zinc/12/89/70/563128970.db2.gz	RKJOHCSAWASLPC-UHFFFAOYSA-N	-3	1	440.131	-0.756	1	0		IBAFML
O=c1ccn(COCCCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)c(=O)[nH]1	ZINC000045299256	563128969	/nfs/dbraw/zinc/12/89/69/563128969.db2.gz	RKJOHCSAWASLPC-UHFFFAOYSA-N	-3	1	440.131	-0.756	1	0		IBAFML
NC(=O)c1[nH]nc([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1OCc1ccccc1	ZINC000049019099	563135494	/nfs/dbraw/zinc/13/54/94/563135494.db2.gz	YHQURJZKAPZVPJ-OBEQPXDXSA-N	-2	1	429.322	-0.641	1	0		IBAFML
Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1	ZINC000095920734	563195013	/nfs/dbraw/zinc/19/50/13/563195013.db2.gz	WBQDVZMETQWVQD-VIFPVBQESA-N	-2	1	433.381	-0.374	1	0	in-vitro	IBAFML
CC1(C)O[C@@H]2[C@@H](COS(=O)(=O)[O-])O[C@@H](n3c4nc(N)[n-]c(=O)c4[nH]c3=S)[C@@H]2O1	ZINC000036388069	563094694	/nfs/dbraw/zinc/09/46/94/563094694.db2.gz	LRMGTWMMFJIQKS-KQYNXXCUSA-N	-2	1	435.440	-0.399	3	0		IBAFML