smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)Nc3cc(C(=O)[O-])ccc3OC)cc2)cc1	ZINC000012403140	561710573	/nfs/dbraw/zinc/71/05/73/561710573.db2.gz	VJJGEXZFXORONE-UHFFFAOYSA-N	-2	2	612.638	4.369	1	0		KIAFLL
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc([P@](=O)([O-])C[P@](=O)([O-])O)c3)nc21	ZINC000026828231	561822368	/nfs/dbraw/zinc/82/23/68/561822368.db2.gz	AVTGFEDSQVZGNK-UHFFFAOYSA-N	-2	2	555.251	4.077	1	0		KIAFLL
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc([P@](=O)([O-])C[P@@](=O)([O-])O)c3)nc21	ZINC000026828231	561822366	/nfs/dbraw/zinc/82/23/66/561822366.db2.gz	AVTGFEDSQVZGNK-UHFFFAOYSA-N	-2	2	555.251	4.077	1	0		KIAFLL
COc1cc2c(c(OC)c1OC)-c1cc/c(=N/CC(F)(F)F)c(O)cc1[C@H](NC(=O)C(F)(F)F)CC2	ZINC000026997887	561833560	/nfs/dbraw/zinc/83/35/60/561833560.db2.gz	CHJNSPVPBHTKDH-CQSZACIVSA-N	-2	2	520.426	4.214	1	0		KIAFLL
CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)[O-])NC(=O)Nc1cccc2cc(O[P@](=O)([O-])O)ccc21	ZINC000027200310	561845048	/nfs/dbraw/zinc/84/50/48/561845048.db2.gz	JVBNLCVQNKJKIZ-QHCPKHFHSA-N	-2	2	549.561	4.485	1	0		KIAFLL
CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)[O-])NC(=O)Nc1cccc2cc(O[P@@](=O)([O-])O)ccc21	ZINC000027200310	561845046	/nfs/dbraw/zinc/84/50/46/561845046.db2.gz	JVBNLCVQNKJKIZ-QHCPKHFHSA-N	-2	2	549.561	4.485	1	0		KIAFLL
O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)cc1Cl	ZINC000028526003	561931747	/nfs/dbraw/zinc/93/17/47/561931747.db2.gz	BBSSZOUBSLKQBN-UHFFFAOYSA-N	-2	2	575.910	4.422	1	0		KIAFLL
O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)cc1Cl	ZINC000028526003	561931745	/nfs/dbraw/zinc/93/17/45/561931745.db2.gz	BBSSZOUBSLKQBN-UHFFFAOYSA-N	-2	2	575.910	4.422	1	0		KIAFLL
Cc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)ccc1OCC(=O)[O-]	ZINC000028526650	561932190	/nfs/dbraw/zinc/93/21/90/561932190.db2.gz	BHFXCWPDESVEHQ-UHFFFAOYSA-N	-2	2	555.492	4.077	1	0		KIAFLL
Cc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)ccc1OCC(=O)[O-]	ZINC000028526650	561932189	/nfs/dbraw/zinc/93/21/89/561932189.db2.gz	BHFXCWPDESVEHQ-UHFFFAOYSA-N	-2	2	555.492	4.077	1	0		KIAFLL
COc1cc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)ccc1C(F)(F)[P@](=O)([O-])O	ZINC000028527622	561932543	/nfs/dbraw/zinc/93/25/43/561932543.db2.gz	NXLCBCPFILNDJW-UHFFFAOYSA-N	-2	2	655.594	4.295	1	0		KIAFLL
COc1cc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)ccc1C(F)(F)[P@@](=O)([O-])O	ZINC000028527622	561932541	/nfs/dbraw/zinc/93/25/41/561932541.db2.gz	NXLCBCPFILNDJW-UHFFFAOYSA-N	-2	2	655.594	4.295	1	0		KIAFLL
O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)cc1	ZINC000028527810	561932645	/nfs/dbraw/zinc/93/26/45/561932645.db2.gz	FZKPYRVHIKXMTR-UHFFFAOYSA-N	-2	2	625.568	4.287	1	0		KIAFLL
O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)cc1	ZINC000028527810	561932643	/nfs/dbraw/zinc/93/26/43/561932643.db2.gz	FZKPYRVHIKXMTR-UHFFFAOYSA-N	-2	2	625.568	4.287	1	0		KIAFLL
O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)c2ccc(-c3csnn3)cc2)cc1	ZINC000028527812	561932685	/nfs/dbraw/zinc/93/26/85/561932685.db2.gz	JRDQPXVMPURNFA-UHFFFAOYSA-N	-2	2	611.541	4.291	1	0		KIAFLL
O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)c2ccc(-c3csnn3)cc2)cc1	ZINC000028527812	561932683	/nfs/dbraw/zinc/93/26/83/561932683.db2.gz	JRDQPXVMPURNFA-UHFFFAOYSA-N	-2	2	611.541	4.291	1	0		KIAFLL
O=C([O-])COc1c(F)cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)cc1F	ZINC000028527947	561932608	/nfs/dbraw/zinc/93/26/08/561932608.db2.gz	KGOIRKMQHQOQMZ-UHFFFAOYSA-N	-2	2	577.445	4.046	1	0		KIAFLL
O=C([O-])COc1c(F)cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)cc1F	ZINC000028527947	561932606	/nfs/dbraw/zinc/93/26/06/561932606.db2.gz	KGOIRKMQHQOQMZ-UHFFFAOYSA-N	-2	2	577.445	4.046	1	0		KIAFLL
O=C([O-])COc1c(F)ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)c1F	ZINC000028528659	561933351	/nfs/dbraw/zinc/93/33/51/561933351.db2.gz	HAYLLDHMNIZOAB-UHFFFAOYSA-N	-2	2	577.445	4.046	1	0		KIAFLL
O=C([O-])COc1c(F)ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)c1F	ZINC000028528659	561933349	/nfs/dbraw/zinc/93/33/49/561933349.db2.gz	HAYLLDHMNIZOAB-UHFFFAOYSA-N	-2	2	577.445	4.046	1	0		KIAFLL
Cc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)cc(C)c1OCC(=O)[O-]	ZINC000028528900	561933462	/nfs/dbraw/zinc/93/34/62/561933462.db2.gz	TUQYBZWITCEUSK-UHFFFAOYSA-N	-2	2	569.519	4.385	1	0		KIAFLL
Cc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)cc(C)c1OCC(=O)[O-]	ZINC000028528900	561933461	/nfs/dbraw/zinc/93/34/61/561933461.db2.gz	TUQYBZWITCEUSK-UHFFFAOYSA-N	-2	2	569.519	4.385	1	0		KIAFLL
C/C(=C\CC(C/C=C(\C)CNc1ccccc1C(=O)[O-])(P(=O)([O-])O)[P@](=O)([O-])O)CNc1ccccc1C(=O)[O-]	ZINC000029124437	561997068	/nfs/dbraw/zinc/99/70/68/561997068.db2.gz	XEVNFMRWJXTYNS-JYFOCSDGSA-N	-4	2	582.483	4.332	1	0		KIAFLL
C/C(=C\CC(C/C=C(\C)CNc1ccccc1C(=O)[O-])(P(=O)([O-])O)[P@@](=O)([O-])O)CNc1ccccc1C(=O)[O-]	ZINC000029124437	561997066	/nfs/dbraw/zinc/99/70/66/561997066.db2.gz	XEVNFMRWJXTYNS-JYFOCSDGSA-N	-4	2	582.483	4.332	1	0		KIAFLL
COc1cc(COC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc(OC)c1OC(=O)OCCCCCCC(P(=O)([O-])O)[P@](=O)([O-])O	ZINC000029128933	562001426	/nfs/dbraw/zinc/00/14/26/562001426.db2.gz	BJLVGTLFULCRMS-QFIPXVFZSA-N	-3	2	716.570	4.255	1	0		KIAFLL
COc1cc(COC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc(OC)c1OC(=O)OCCCCCCC(P(=O)([O-])O)[P@@](=O)([O-])O	ZINC000029128933	562001425	/nfs/dbraw/zinc/00/14/25/562001425.db2.gz	BJLVGTLFULCRMS-QFIPXVFZSA-N	-3	2	716.570	4.255	1	0		KIAFLL
COc1cc(COC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc(OC)c1OC(=O)OCCCCCCC(P(=O)([O-])O)[P@](=O)([O-])O	ZINC000029128934	562001415	/nfs/dbraw/zinc/00/14/15/562001415.db2.gz	BJLVGTLFULCRMS-JOCHJYFZSA-N	-3	2	716.570	4.255	1	0		KIAFLL
COc1cc(COC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc(OC)c1OC(=O)OCCCCCCC(P(=O)([O-])O)[P@@](=O)([O-])O	ZINC000029128934	562001414	/nfs/dbraw/zinc/00/14/14/562001414.db2.gz	BJLVGTLFULCRMS-JOCHJYFZSA-N	-3	2	716.570	4.255	1	0		KIAFLL
O=C(NCc1cccc(CC(Oc2ccc(O)cc2)(P(=O)([O-])O)[P@](=O)([O-])O)c1)c1ccc(Cl)c(Cl)c1	ZINC000029247081	562010836	/nfs/dbraw/zinc/01/08/36/562010836.db2.gz	BSINHOGPWWRUMD-UHFFFAOYSA-N	-2	2	576.262	4.260	1	0		KIAFLL
O=C(NCc1cccc(CC(Oc2ccc(O)cc2)(P(=O)([O-])O)[P@@](=O)([O-])O)c1)c1ccc(Cl)c(Cl)c1	ZINC000029247081	562010835	/nfs/dbraw/zinc/01/08/35/562010835.db2.gz	BSINHOGPWWRUMD-UHFFFAOYSA-N	-2	2	576.262	4.260	1	0		KIAFLL
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)c1ccccc1	ZINC000029546159	562029833	/nfs/dbraw/zinc/02/98/33/562029833.db2.gz	LILVUPGYEJGKAZ-SVBPBHIXSA-N	-2	2	633.679	4.058	1	0		KIAFLL
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)c1ccccc1	ZINC000029546159	562029832	/nfs/dbraw/zinc/02/98/32/562029832.db2.gz	LILVUPGYEJGKAZ-SVBPBHIXSA-N	-2	2	633.679	4.058	1	0		KIAFLL
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)c1ccc(OC)cc1	ZINC000029554737	562031816	/nfs/dbraw/zinc/03/18/16/562031816.db2.gz	OBWXSHCXWMRBHI-NSOVKSMOSA-N	-2	2	663.705	4.066	1	0		KIAFLL
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)c1ccc(OC)cc1	ZINC000029554737	562031815	/nfs/dbraw/zinc/03/18/15/562031815.db2.gz	OBWXSHCXWMRBHI-NSOVKSMOSA-N	-2	2	663.705	4.066	1	0		KIAFLL
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)Nc1ccc(OC)cc1	ZINC000029556587	562032204	/nfs/dbraw/zinc/03/22/04/562032204.db2.gz	UBXZAQJRMUNQCM-NSOVKSMOSA-N	-2	2	678.720	4.458	1	0		KIAFLL
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)Nc1ccc(OC)cc1	ZINC000029556587	562032203	/nfs/dbraw/zinc/03/22/03/562032203.db2.gz	UBXZAQJRMUNQCM-NSOVKSMOSA-N	-2	2	678.720	4.458	1	0		KIAFLL
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)CCc1ccc(O)cc1	ZINC000029556783	562032339	/nfs/dbraw/zinc/03/23/39/562032339.db2.gz	ZBQFKVUFDXEEQW-VMPREFPWSA-N	-2	2	677.732	4.082	1	0		KIAFLL
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)CCc1ccc(O)cc1	ZINC000029556783	562032338	/nfs/dbraw/zinc/03/23/38/562032338.db2.gz	ZBQFKVUFDXEEQW-VMPREFPWSA-N	-2	2	677.732	4.082	1	0		KIAFLL
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)CCc1ccccc1	ZINC000029562317	562033529	/nfs/dbraw/zinc/03/35/29/562033529.db2.gz	ODOAABFMSINLCP-VMPREFPWSA-N	-2	2	661.733	4.377	1	0		KIAFLL
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)CCc1ccccc1	ZINC000029562317	562033527	/nfs/dbraw/zinc/03/35/27/562033527.db2.gz	ODOAABFMSINLCP-VMPREFPWSA-N	-2	2	661.733	4.377	1	0		KIAFLL
COc1ccc(CNc2nc(NC[C@@H](C)OC(=O)CCC(=O)[O-])nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)OC(=O)CCC(=O)[O-])nc23)cc1OC	ZINC000095547932	562758968	/nfs/dbraw/zinc/75/89/68/562758968.db2.gz	YZTTWYCIVAHJGQ-SZPZYZBQSA-N	-2	2	808.846	4.095	1	0		KIAFLL
COc1ccc(CNc2nc(NC[C@@H](C)OC(=O)CCC(=O)[O-])nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@@H](C)OC(=O)CCC(=O)[O-])nc23)cc1OC	ZINC000095547933	562758991	/nfs/dbraw/zinc/75/89/91/562758991.db2.gz	YZTTWYCIVAHJGQ-FGZHOGPDSA-N	-2	2	808.846	4.095	1	0		KIAFLL
O=S(=O)([O-])c1ccc2cc(NS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)Nc5cc6ccc(S(=O)(=O)[O-])cc6cc5S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1	ZINC000169353513	562863538	/nfs/dbraw/zinc/86/35/38/562863538.db2.gz	GSFNJRDJZSNUEU-UHFFFAOYSA-N	-4	2	884.944	4.248	1	0		KIAFLL
COc1ccc(-c2oc3c(CC=C(C)C)c(OCCOC(=O)CCC(=O)[O-])cc(=O)c-3c(O)c2OCCOC(=O)CCC(=O)[O-])cc1	ZINC000473090677	562897549	/nfs/dbraw/zinc/89/75/49/562897549.db2.gz	OVMLFWUNDQWFRD-UHFFFAOYSA-N	-2	2	656.637	4.257	1	0		KIAFLL
Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(C(=O)[O-])cc(-c4ccc5c(c4)OCO5)c3)cc2)s1	ZINC000473131337	562900173	/nfs/dbraw/zinc/90/01/73/562900173.db2.gz	OVCRHCLTBHCCBW-UHFFFAOYSA-N	-2	2	524.580	4.353	1	0		KIAFLL
O=C(NCCc1cc(Br)c(O)c(Br)c1)c1cn(CCc2ccc(O)c(Br)c2)nn1	ZINC000653790927	562912637	/nfs/dbraw/zinc/91/26/37/562912637.db2.gz	GCVZXZIZUVRMQY-UHFFFAOYSA-N	-2	2	589.082	4.192	1	0		KIAFLL