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)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCc1ccccc1	ZINC000013556656	561718695	/nfs/dbraw/zinc/71/86/95/561718695.db2.gz	JTQCGUIZAZBEBG-PMACEKPBSA-N	-2	2	521.463	0.871	1	0		KCAFLL
CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCc1ccccc1	ZINC000013556656	561718693	/nfs/dbraw/zinc/71/86/93/561718693.db2.gz	JTQCGUIZAZBEBG-PMACEKPBSA-N	-2	2	521.463	0.871	1	0		KCAFLL
CCCCCNC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000013779590	561728947	/nfs/dbraw/zinc/72/89/47/561728947.db2.gz	OYRMAWBMLMHFBO-ROUUACIJSA-N	-2	2	501.473	0.861	1	0		KCAFLL
CCCCCNC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000013779590	561728946	/nfs/dbraw/zinc/72/89/46/561728946.db2.gz	OYRMAWBMLMHFBO-ROUUACIJSA-N	-2	2	501.473	0.861	1	0		KCAFLL
CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](CCC1CCCCC1)C(N)=O	ZINC000015291138	561752962	/nfs/dbraw/zinc/75/29/62/561752962.db2.gz	MYZLOAXXVDGNMQ-FSSWDIPSSA-N	-2	2	598.590	0.886	1	0	in-vitro	KCAFLL
CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](CCC1CCCCC1)C(N)=O	ZINC000015291138	561752960	/nfs/dbraw/zinc/75/29/60/561752960.db2.gz	MYZLOAXXVDGNMQ-FSSWDIPSSA-N	-2	2	598.590	0.886	1	0	in-vitro	KCAFLL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])C(F)(F)CCCC(F)(F)[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000024411934	561762241	/nfs/dbraw/zinc/76/22/41/561762241.db2.gz	VWQBAZQMKBHYJA-QYVSTXNMSA-N	-3	2	633.278	0.880	1	0	in-vitro	KCAFLL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])C(F)(F)CCCC(F)(F)[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000024411934	561762239	/nfs/dbraw/zinc/76/22/39/561762239.db2.gz	VWQBAZQMKBHYJA-QYVSTXNMSA-N	-3	2	633.278	0.880	1	0	in-vitro	KCAFLL
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)[O-]	ZINC000026834396	561823690	/nfs/dbraw/zinc/82/36/90/561823690.db2.gz	WYVFDVLYCHUAJC-ALRJODRESA-N	-2	2	715.738	0.665	1	0		KCAFLL
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)[O-]	ZINC000026834396	561823689	/nfs/dbraw/zinc/82/36/89/561823689.db2.gz	WYVFDVLYCHUAJC-ALRJODRESA-N	-2	2	715.738	0.665	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])ccc2[nH]1	ZINC000026836669	561824477	/nfs/dbraw/zinc/82/44/77/561824477.db2.gz	KFPIZPYLZVHBQQ-HOTGVXAUSA-N	-4	2	688.430	0.311	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])ccc2[nH]1	ZINC000026836669	561824476	/nfs/dbraw/zinc/82/44/76/561824476.db2.gz	KFPIZPYLZVHBQQ-HOTGVXAUSA-N	-4	2	688.430	0.311	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2[nH]1	ZINC000026836669	561824475	/nfs/dbraw/zinc/82/44/75/561824475.db2.gz	KFPIZPYLZVHBQQ-HOTGVXAUSA-N	-4	2	688.430	0.311	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2[nH]1	ZINC000026836669	561824474	/nfs/dbraw/zinc/82/44/74/561824474.db2.gz	KFPIZPYLZVHBQQ-HOTGVXAUSA-N	-4	2	688.430	0.311	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])ccc2[nH]1	ZINC000026836673	561824555	/nfs/dbraw/zinc/82/45/55/561824555.db2.gz	KFPIZPYLZVHBQQ-CVEARBPZSA-N	-4	2	688.430	0.311	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])ccc2[nH]1	ZINC000026836673	561824554	/nfs/dbraw/zinc/82/45/54/561824554.db2.gz	KFPIZPYLZVHBQQ-CVEARBPZSA-N	-4	2	688.430	0.311	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2[nH]1	ZINC000026836673	561824552	/nfs/dbraw/zinc/82/45/52/561824552.db2.gz	KFPIZPYLZVHBQQ-CVEARBPZSA-N	-4	2	688.430	0.311	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2[nH]1	ZINC000026836673	561824551	/nfs/dbraw/zinc/82/45/51/561824551.db2.gz	KFPIZPYLZVHBQQ-CVEARBPZSA-N	-4	2	688.430	0.311	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])ccc2[nH]1	ZINC000026836677	561824497	/nfs/dbraw/zinc/82/44/97/561824497.db2.gz	KFPIZPYLZVHBQQ-JKSUJKDBSA-N	-4	2	688.430	0.311	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])ccc2[nH]1	ZINC000026836677	561824496	/nfs/dbraw/zinc/82/44/96/561824496.db2.gz	KFPIZPYLZVHBQQ-JKSUJKDBSA-N	-4	2	688.430	0.311	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2[nH]1	ZINC000026836677	561824495	/nfs/dbraw/zinc/82/44/95/561824495.db2.gz	KFPIZPYLZVHBQQ-JKSUJKDBSA-N	-4	2	688.430	0.311	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2[nH]1	ZINC000026836677	561824494	/nfs/dbraw/zinc/82/44/94/561824494.db2.gz	KFPIZPYLZVHBQQ-JKSUJKDBSA-N	-4	2	688.430	0.311	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])ccc2[nH]1	ZINC000026836681	561824561	/nfs/dbraw/zinc/82/45/61/561824561.db2.gz	KFPIZPYLZVHBQQ-HZPDHXFCSA-N	-4	2	688.430	0.311	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])ccc2[nH]1	ZINC000026836681	561824560	/nfs/dbraw/zinc/82/45/60/561824560.db2.gz	KFPIZPYLZVHBQQ-HZPDHXFCSA-N	-4	2	688.430	0.311	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2[nH]1	ZINC000026836681	561824558	/nfs/dbraw/zinc/82/45/58/561824558.db2.gz	KFPIZPYLZVHBQQ-HZPDHXFCSA-N	-4	2	688.430	0.311	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2[nH]1	ZINC000026836681	561824556	/nfs/dbraw/zinc/82/45/56/561824556.db2.gz	KFPIZPYLZVHBQQ-HZPDHXFCSA-N	-4	2	688.430	0.311	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccccc2[nH]1	ZINC000026839806	561825461	/nfs/dbraw/zinc/82/54/61/561825461.db2.gz	NPAOZMMZEIEAMU-HOTGVXAUSA-N	-3	2	644.421	0.613	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccccc2[nH]1	ZINC000026839806	561825459	/nfs/dbraw/zinc/82/54/59/561825459.db2.gz	NPAOZMMZEIEAMU-HOTGVXAUSA-N	-3	2	644.421	0.613	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccccc2[nH]1	ZINC000026839806	561825457	/nfs/dbraw/zinc/82/54/57/561825457.db2.gz	NPAOZMMZEIEAMU-HOTGVXAUSA-N	-3	2	644.421	0.613	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccccc2[nH]1	ZINC000026839806	561825455	/nfs/dbraw/zinc/82/54/55/561825455.db2.gz	NPAOZMMZEIEAMU-HOTGVXAUSA-N	-3	2	644.421	0.613	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccccc2[nH]1	ZINC000026839810	561825496	/nfs/dbraw/zinc/82/54/96/561825496.db2.gz	NPAOZMMZEIEAMU-CVEARBPZSA-N	-3	2	644.421	0.613	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccccc2[nH]1	ZINC000026839810	561825495	/nfs/dbraw/zinc/82/54/95/561825495.db2.gz	NPAOZMMZEIEAMU-CVEARBPZSA-N	-3	2	644.421	0.613	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccccc2[nH]1	ZINC000026839810	561825494	/nfs/dbraw/zinc/82/54/94/561825494.db2.gz	NPAOZMMZEIEAMU-CVEARBPZSA-N	-3	2	644.421	0.613	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccccc2[nH]1	ZINC000026839810	561825493	/nfs/dbraw/zinc/82/54/93/561825493.db2.gz	NPAOZMMZEIEAMU-CVEARBPZSA-N	-3	2	644.421	0.613	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccccc2[nH]1	ZINC000026839814	561825477	/nfs/dbraw/zinc/82/54/77/561825477.db2.gz	NPAOZMMZEIEAMU-JKSUJKDBSA-N	-3	2	644.421	0.613	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccccc2[nH]1	ZINC000026839814	561825476	/nfs/dbraw/zinc/82/54/76/561825476.db2.gz	NPAOZMMZEIEAMU-JKSUJKDBSA-N	-3	2	644.421	0.613	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccccc2[nH]1	ZINC000026839814	561825475	/nfs/dbraw/zinc/82/54/75/561825475.db2.gz	NPAOZMMZEIEAMU-JKSUJKDBSA-N	-3	2	644.421	0.613	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccccc2[nH]1	ZINC000026839814	561825474	/nfs/dbraw/zinc/82/54/74/561825474.db2.gz	NPAOZMMZEIEAMU-JKSUJKDBSA-N	-3	2	644.421	0.613	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccccc2[nH]1	ZINC000026839819	561825486	/nfs/dbraw/zinc/82/54/86/561825486.db2.gz	NPAOZMMZEIEAMU-HZPDHXFCSA-N	-3	2	644.421	0.613	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccccc2[nH]1	ZINC000026839819	561825485	/nfs/dbraw/zinc/82/54/85/561825485.db2.gz	NPAOZMMZEIEAMU-HZPDHXFCSA-N	-3	2	644.421	0.613	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccccc2[nH]1	ZINC000026839819	561825484	/nfs/dbraw/zinc/82/54/84/561825484.db2.gz	NPAOZMMZEIEAMU-HZPDHXFCSA-N	-3	2	644.421	0.613	1	0		KCAFLL
Cn1c2cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccccc2[nH]1	ZINC000026839819	561825483	/nfs/dbraw/zinc/82/54/83/561825483.db2.gz	NPAOZMMZEIEAMU-HZPDHXFCSA-N	-3	2	644.421	0.613	1	0		KCAFLL
COC(=O)[C@H](C[P@](=O)([O-])O)NC(=O)c1ccc2nc(C(F)(F)c3nc4cc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)OC)ccc4[nH]3)n(C)c2c1	ZINC000026843851	561826317	/nfs/dbraw/zinc/82/63/17/561826317.db2.gz	JEEOSKSHTOPGLW-MSOLQXFVSA-N	-2	2	716.484	0.488	1	0		KCAFLL
COC(=O)[C@H](C[P@@](=O)([O-])O)NC(=O)c1ccc2nc(C(F)(F)c3nc4cc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)OC)ccc4[nH]3)n(C)c2c1	ZINC000026843851	561826315	/nfs/dbraw/zinc/82/63/15/561826315.db2.gz	JEEOSKSHTOPGLW-MSOLQXFVSA-N	-2	2	716.484	0.488	1	0		KCAFLL
COC(=O)[C@H](CP(=O)([O-])O)NC(=O)c1ccc2nc(C(F)(F)c3nc4cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)OC)ccc4[nH]3)n(C)c2c1	ZINC000026843851	561826313	/nfs/dbraw/zinc/82/63/13/561826313.db2.gz	JEEOSKSHTOPGLW-MSOLQXFVSA-N	-2	2	716.484	0.488	1	0		KCAFLL
COC(=O)[C@H](CP(=O)([O-])O)NC(=O)c1ccc2nc(C(F)(F)c3nc4cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)OC)ccc4[nH]3)n(C)c2c1	ZINC000026843851	561826312	/nfs/dbraw/zinc/82/63/12/561826312.db2.gz	JEEOSKSHTOPGLW-MSOLQXFVSA-N	-2	2	716.484	0.488	1	0		KCAFLL
COC(=O)[C@H](CP(=O)([O-])O)NC(=O)c1ccc2[nH]c(C(F)(F)c3nc4ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)OC)cc4n3C)nc2c1	ZINC000026843858	561826248	/nfs/dbraw/zinc/82/62/48/561826248.db2.gz	JEEOSKSHTOPGLW-ROUUACIJSA-N	-2	2	716.484	0.488	1	0		KCAFLL
COC(=O)[C@H](CP(=O)([O-])O)NC(=O)c1ccc2[nH]c(C(F)(F)c3nc4ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)OC)cc4n3C)nc2c1	ZINC000026843858	561826246	/nfs/dbraw/zinc/82/62/46/561826246.db2.gz	JEEOSKSHTOPGLW-ROUUACIJSA-N	-2	2	716.484	0.488	1	0		KCAFLL
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