smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(C)C)C(N)=O	ZINC000150340156	571457773	/nfs/dbraw/zinc/45/77/73/571457773.db2.gz	FDJOMAIZVIIHGU-XLJSZMODSA-N	2	2	812.011	-0.496	40	0		KBABLP
CC(C)[NH+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[N@@H+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225443874	571815090	/nfs/dbraw/zinc/81/50/90/571815090.db2.gz	UBKYHLGDQIMIDZ-ZZWSZCDQSA-N	2	2	552.619	-0.145	40	0		KBABLP
CC(C)[NH+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[N@H+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225443874	571815087	/nfs/dbraw/zinc/81/50/87/571815087.db2.gz	UBKYHLGDQIMIDZ-ZZWSZCDQSA-N	2	2	552.619	-0.145	40	0		KBABLP
CC(C)[N@H+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225443874	571815085	/nfs/dbraw/zinc/81/50/85/571815085.db2.gz	UBKYHLGDQIMIDZ-ZZWSZCDQSA-N	2	2	552.619	-0.145	40	0		KBABLP
CC(C)[N@@H+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225443874	571815084	/nfs/dbraw/zinc/81/50/84/571815084.db2.gz	UBKYHLGDQIMIDZ-ZZWSZCDQSA-N	2	2	552.619	-0.145	40	0		KBABLP
O=C1C[C@@H]2O[C@H](C[N@H+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[NH+]3C3CCOCC3)N1)[C@@H](O)[C@H]2O	ZINC000225444115	571814921	/nfs/dbraw/zinc/81/49/21/571814921.db2.gz	PWJJJPZCMYCKKK-NRTHNPGXSA-N	2	2	594.656	-0.375	40	0		KBABLP
O=C1C[C@@H]2O[C@H](C[N@@H+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[NH+]3C3CCOCC3)N1)[C@@H](O)[C@H]2O	ZINC000225444115	571814919	/nfs/dbraw/zinc/81/49/19/571814919.db2.gz	PWJJJPZCMYCKKK-NRTHNPGXSA-N	2	2	594.656	-0.375	40	0		KBABLP
O=C1C[C@@H]2O[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3C3CCOCC3)N1)[C@@H](O)[C@H]2O	ZINC000225444115	571814911	/nfs/dbraw/zinc/81/49/11/571814911.db2.gz	PWJJJPZCMYCKKK-NRTHNPGXSA-N	2	2	594.656	-0.375	40	0		KBABLP
C[NH+]1CCC([N@H+]2C[C@@H]3C[C@H]2C(=O)N2CCO[C@H](CN(Cc4ccc(F)c(F)c4)C[C@H]4O[C@@H](CC(=O)N3)[C@H](O)[C@@H]4O)C2)CC1	ZINC000225444171	571814971	/nfs/dbraw/zinc/81/49/71/571814971.db2.gz	SFYPXUSCDNKLJE-QBCYUDNPSA-N	2	2	607.699	-0.460	40	0		KBABLP
C[NH+]1CCC([N@@H+]2C[C@@H]3C[C@H]2C(=O)N2CCO[C@H](CN(Cc4ccc(F)c(F)c4)C[C@H]4O[C@@H](CC(=O)N3)[C@H](O)[C@@H]4O)C2)CC1	ZINC000225444171	571814968	/nfs/dbraw/zinc/81/49/68/571814968.db2.gz	SFYPXUSCDNKLJE-QBCYUDNPSA-N	2	2	607.699	-0.460	40	0		KBABLP
CC(=O)N1CCC([NH+]2C[C@@H]3C[C@H]2C(=O)N2CCO[C@H](C[N@@H+](Cc4ccc(F)c(F)c4)C[C@H]4O[C@@H](CC(=O)N3)[C@H](O)[C@@H]4O)C2)CC1	ZINC000225444227	571815591	/nfs/dbraw/zinc/81/55/91/571815591.db2.gz	KLAKYPZDXNCYNN-NJYDEKLYSA-N	2	2	635.709	-0.543	40	0		KBABLP
CC(=O)N1CCC([NH+]2C[C@@H]3C[C@H]2C(=O)N2CCO[C@H](C[N@H+](Cc4ccc(F)c(F)c4)C[C@H]4O[C@@H](CC(=O)N3)[C@H](O)[C@@H]4O)C2)CC1	ZINC000225444227	571815588	/nfs/dbraw/zinc/81/55/88/571815588.db2.gz	KLAKYPZDXNCYNN-NJYDEKLYSA-N	2	2	635.709	-0.543	40	0		KBABLP
CC(=O)N1CCC([N@H+]2C[C@@H]3C[C@H]2C(=O)N2CCO[C@H](C[NH+](Cc4ccc(F)c(F)c4)C[C@H]4O[C@@H](CC(=O)N3)[C@H](O)[C@@H]4O)C2)CC1	ZINC000225444227	571815584	/nfs/dbraw/zinc/81/55/84/571815584.db2.gz	KLAKYPZDXNCYNN-NJYDEKLYSA-N	2	2	635.709	-0.543	40	0		KBABLP
CC(=O)N1CCC([N@@H+]2C[C@@H]3C[C@H]2C(=O)N2CCO[C@H](C[NH+](Cc4ccc(F)c(F)c4)C[C@H]4O[C@@H](CC(=O)N3)[C@H](O)[C@@H]4O)C2)CC1	ZINC000225444227	571815581	/nfs/dbraw/zinc/81/55/81/571815581.db2.gz	KLAKYPZDXNCYNN-NJYDEKLYSA-N	2	2	635.709	-0.543	40	0		KBABLP
O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@H+]3C3CC[NH2+]CC3)N1)[C@@H](O)[C@H]2O	ZINC000225444342	571815619	/nfs/dbraw/zinc/81/56/19/571815619.db2.gz	KTGZYXMJCNOXOA-NRTHNPGXSA-N	2	2	593.672	-0.802	40	0		KBABLP
O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3C3CC[NH2+]CC3)N1)[C@@H](O)[C@H]2O	ZINC000225444342	571815615	/nfs/dbraw/zinc/81/56/15/571815615.db2.gz	KTGZYXMJCNOXOA-NRTHNPGXSA-N	2	2	593.672	-0.802	40	0		KBABLP
C[NH+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[N@@H+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225444453	571815568	/nfs/dbraw/zinc/81/55/68/571815568.db2.gz	ZHNDMIPOQJBIFA-OZQRVKMFSA-N	2	2	524.565	-0.924	40	0		KBABLP
C[NH+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[N@H+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225444453	571815566	/nfs/dbraw/zinc/81/55/66/571815566.db2.gz	ZHNDMIPOQJBIFA-OZQRVKMFSA-N	2	2	524.565	-0.924	40	0		KBABLP
C[N@H+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225444453	571815563	/nfs/dbraw/zinc/81/55/63/571815563.db2.gz	ZHNDMIPOQJBIFA-OZQRVKMFSA-N	2	2	524.565	-0.924	40	0		KBABLP
C[N@@H+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225444453	571815561	/nfs/dbraw/zinc/81/55/61/571815561.db2.gz	ZHNDMIPOQJBIFA-OZQRVKMFSA-N	2	2	524.565	-0.924	40	0		KBABLP
CC[NH+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[N@@H+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225444511	571815466	/nfs/dbraw/zinc/81/54/66/571815466.db2.gz	CFEBERRRICZAID-PPNHMPFISA-N	2	2	538.592	-0.534	40	0		KBABLP
CC[NH+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[N@H+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225444511	571815465	/nfs/dbraw/zinc/81/54/65/571815465.db2.gz	CFEBERRRICZAID-PPNHMPFISA-N	2	2	538.592	-0.534	40	0		KBABLP
CC[N@H+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225444511	571815462	/nfs/dbraw/zinc/81/54/62/571815462.db2.gz	CFEBERRRICZAID-PPNHMPFISA-N	2	2	538.592	-0.534	40	0		KBABLP
CC[N@@H+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225444511	571815460	/nfs/dbraw/zinc/81/54/60/571815460.db2.gz	CFEBERRRICZAID-PPNHMPFISA-N	2	2	538.592	-0.534	40	0		KBABLP
CCC[NH+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[N@@H+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225444572	571815426	/nfs/dbraw/zinc/81/54/26/571815426.db2.gz	MSJIGXWOUUJSHK-ZZWSZCDQSA-N	2	2	552.619	-0.144	40	0		KBABLP
CCC[NH+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[N@H+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225444572	571815421	/nfs/dbraw/zinc/81/54/21/571815421.db2.gz	MSJIGXWOUUJSHK-ZZWSZCDQSA-N	2	2	552.619	-0.144	40	0		KBABLP
CCC[N@H+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225444572	571815419	/nfs/dbraw/zinc/81/54/19/571815419.db2.gz	MSJIGXWOUUJSHK-ZZWSZCDQSA-N	2	2	552.619	-0.144	40	0		KBABLP
CCC[N@@H+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225444572	571815415	/nfs/dbraw/zinc/81/54/15/571815415.db2.gz	MSJIGXWOUUJSHK-ZZWSZCDQSA-N	2	2	552.619	-0.144	40	0		KBABLP
O=C1C[C@@H]2O[C@H](C[N@H+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[NH+]3CC3CC3)N1)[C@@H](O)[C@H]2O	ZINC000225444679	571816102	/nfs/dbraw/zinc/81/61/02/571816102.db2.gz	QIUQYHGOZWAOFO-ISQLPFHUSA-N	2	2	564.630	-0.144	40	0		KBABLP
O=C1C[C@@H]2O[C@H](C[N@@H+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[NH+]3CC3CC3)N1)[C@@H](O)[C@H]2O	ZINC000225444679	571816099	/nfs/dbraw/zinc/81/60/99/571816099.db2.gz	QIUQYHGOZWAOFO-ISQLPFHUSA-N	2	2	564.630	-0.144	40	0		KBABLP
O=C1C[C@@H]2O[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3CC3CC3)N1)[C@@H](O)[C@H]2O	ZINC000225444679	571816095	/nfs/dbraw/zinc/81/60/95/571816095.db2.gz	QIUQYHGOZWAOFO-ISQLPFHUSA-N	2	2	564.630	-0.144	40	0		KBABLP
O=C1C[C@@H]2O[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@H+]3CC3CC3)N1)[C@@H](O)[C@H]2O	ZINC000225444679	571816091	/nfs/dbraw/zinc/81/60/91/571816091.db2.gz	QIUQYHGOZWAOFO-ISQLPFHUSA-N	2	2	564.630	-0.144	40	0		KBABLP
CC1=NNC(=S)NCCCN2CC[NH+](CC2)CCCNC(=S)NN=C(C)C=NNC(=S)NCCC[NH+]2CCN(CC2)CCCNC(=S)NN=C1	ZINC000254141597	572302143	/nfs/dbraw/zinc/30/21/43/572302143.db2.gz	CSPIUSACYPPDGM-UHFFFAOYSA-N	2	2	769.158	-0.625	40	0		KBABLP
CC1=NNC(=S)NCCCN2CC[NH+](CC2)CCCNC(=S)NN=C(C)C=NNC(=S)NCCCN2CC[NH+](CC2)CCCNC(=S)NN=C1	ZINC000254141597	572302141	/nfs/dbraw/zinc/30/21/41/572302141.db2.gz	CSPIUSACYPPDGM-UHFFFAOYSA-N	2	2	769.158	-0.625	40	0		KBABLP
CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1nc(NN(C)c1nc3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)[nH]1)[nH]c2=O	ZINC001570003171	1066235994	/nfs/dbraw/zinc/23/59/94/1066235994.db2.gz	JCDWOOJZOFRLOC-IRXDYDNUSA-N	2	2	660.693	-0.158	40	0		KBABLP