smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1I	ZINC000001722685	551690570	/nfs/dbraw/zinc/69/05/70/551690570.db2.gz	NLNZJHFPUGKGTM-LBPRGKRZSA-N	-2	0	580.343	0.873	40	0		KCABRL
CC(C)C[C@H](N[P@@](=O)([O-])O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000003874676	552421364	/nfs/dbraw/zinc/42/13/64/552421364.db2.gz	ZPHBZEQOLSRPAK-RJZLUBKFSA-N	-2	0	543.510	0.229	40	0		KCABRL
Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)N2C[C@@H](NC(=O)C3CC3)C[C@H]2C(=O)[O-])C1	ZINC000004221465	291677592	/nfs/dbraw/zinc/67/75/92/291677592.db2.gz	JAJQAQRSIDMYEE-XUCMERPOSA-N	-2	0	571.631	0.196	40	0	biogenic,in-vitro	KCABRL
Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@H]2CCCC[C@@H]2C(=O)N2C[C@@H](NC(=O)C3CC3)C[C@H]2C(=O)[O-])C1	ZINC000004221466	552450370	/nfs/dbraw/zinc/45/03/70/552450370.db2.gz	JAJQAQRSIDMYEE-BLQWBTBKSA-N	-2	0	571.631	0.196	40	0	biogenic,in-vitro	KCABRL
Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@@H]2CCCC[C@H]2C(=O)N2C[C@@H](NC(=O)C3CC3)C[C@H]2C(=O)[O-])C1	ZINC000004221467	291677597	/nfs/dbraw/zinc/67/75/97/291677597.db2.gz	JAJQAQRSIDMYEE-LFPDIOOPSA-N	-2	0	571.631	0.196	40	0	biogenic,in-vitro	KCABRL
Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@H]2CCCC[C@H]2C(=O)N2C[C@@H](NC(=O)C3CC3)C[C@H]2C(=O)[O-])C1	ZINC000004221468	552450309	/nfs/dbraw/zinc/45/03/09/552450309.db2.gz	JAJQAQRSIDMYEE-XVLZDAOXSA-N	-2	0	571.631	0.196	40	0	biogenic,in-vitro	KCABRL
Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CCCC(=O)N2C[C@@H](NC(=O)c3cccs3)C[C@H]2C(=O)[O-])C1	ZINC000004221494	552450382	/nfs/dbraw/zinc/45/03/82/552450382.db2.gz	PMKOIENOQIEOAL-CAMMJAKZSA-N	-2	0	573.628	0.525	40	0	biogenic,in-vitro	KCABRL
Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CSCC(=O)N2C[C@@H](NC(=O)c3cccs3)C[C@H]2C(=O)[O-])C1	ZINC000004221512	291677579	/nfs/dbraw/zinc/67/75/79/291677579.db2.gz	GYWSQRZRWYMMKO-LAQRGFTBSA-N	-2	0	591.668	0.088	40	0	biogenic,in-vitro	KCABRL
Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)N2C[C@@H](NC(=O)c3cccn3C)C[C@H]2C(=O)[O-])C1	ZINC000004221522	1066291510	/nfs/dbraw/zinc/29/15/10/1066291510.db2.gz	QAWSJRYPXNPQBY-ZEQQQVMLSA-N	-2	0	610.668	0.438	40	0	biogenic,in-vitro	KCABRL
Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@H]2CCCC[C@@H]2C(=O)N2C[C@@H](NC(=O)c3cccn3C)C[C@H]2C(=O)[O-])C1	ZINC000004221523	291677588	/nfs/dbraw/zinc/67/75/88/291677588.db2.gz	QAWSJRYPXNPQBY-IGJOJHROSA-N	-2	0	610.668	0.438	40	0	biogenic,in-vitro	KCABRL
Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@@H]2CCCC[C@H]2C(=O)N2C[C@@H](NC(=O)c3cccn3C)C[C@H]2C(=O)[O-])C1	ZINC000004221524	291677585	/nfs/dbraw/zinc/67/75/85/291677585.db2.gz	QAWSJRYPXNPQBY-DKSCOYDSSA-N	-2	0	610.668	0.438	40	0	biogenic,in-vitro	KCABRL
Cc1c(S(=O)(=O)[O-])cc(N2Nc3cc(S(=O)(=O)[O-])c(C)c(S(=O)(=O)[O-])c3N2)cc1S(=O)(=O)[O-]	ZINC000004265597	552454584	/nfs/dbraw/zinc/45/45/84/552454584.db2.gz	TVNDJQOSQNXPHP-UHFFFAOYSA-N	-4	0	545.551	0.464	40	0		KCABRL
COc1ccc(NS(=O)(=O)c2ccc(N[C@H](CN[C@H](C)S(=O)(=O)[O-])S(=O)(=O)[O-])cc2)cc1	ZINC000004706545	552472275	/nfs/dbraw/zinc/47/22/75/552472275.db2.gz	JWTKSCHAADZOGC-SJCJKPOMSA-N	-2	0	509.584	0.945	40	0		KCABRL
COc1ccc(NS(=O)(=O)c2ccc(N[C@H](CN[C@@H](C)S(=O)(=O)[O-])S(=O)(=O)[O-])cc2)cc1	ZINC000004706547	552472348	/nfs/dbraw/zinc/47/23/48/552472348.db2.gz	JWTKSCHAADZOGC-PXAZEXFGSA-N	-2	0	509.584	0.945	40	0		KCABRL
COc1ccc(NS(=O)(=O)c2ccc(N[C@@H](CN[C@H](C)S(=O)(=O)[O-])S(=O)(=O)[O-])cc2)cc1	ZINC000004706549	552472289	/nfs/dbraw/zinc/47/22/89/552472289.db2.gz	JWTKSCHAADZOGC-YVEFUNNKSA-N	-2	0	509.584	0.945	40	0		KCABRL
COc1ccc(NS(=O)(=O)c2ccc(N[C@@H](CN[C@@H](C)S(=O)(=O)[O-])S(=O)(=O)[O-])cc2)cc1	ZINC000004706550	552472298	/nfs/dbraw/zinc/47/22/98/552472298.db2.gz	JWTKSCHAADZOGC-SJKOYZFVSA-N	-2	0	509.584	0.945	40	0		KCABRL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1I	ZINC000008628634	553104734	/nfs/dbraw/zinc/10/47/34/553104734.db2.gz	NLNZJHFPUGKGTM-GFCCVEGCSA-N	-2	0	580.343	0.873	40	0		KCABRL
CC1=NC(=NNc2cc3c(cc([N+](=O)[O-])cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)C(COP(=O)([O-])[O-])=C(C=O)C1=O	ZINC000017611390	553598809	/nfs/dbraw/zinc/59/88/09/553598809.db2.gz	VKVLKKXYCNZTAH-UZYVYHOESA-N	-4	0	606.440	0.615	40	0		KCABRL
CC(C)C[C@H](N[P@@](=O)([O-])O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000058617383	554364915	/nfs/dbraw/zinc/36/49/15/554364915.db2.gz	ZPHBZEQOLSRPAK-UKSYDBSHSA-N	-2	0	543.510	0.229	40	0		KCABRL
CCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])OC1[C@H](O)[C@H](O)C(OP(=O)([O-])[O-])[C@H](O)[C@@H]1O)OC(=O)CCCCC	ZINC000064858853	554518534	/nfs/dbraw/zinc/51/85/34/554518534.db2.gz	BXVCXMFPIQEDMM-YLLPHQGISA-N	-3	0	610.483	0.039	40	0	in-vitro	KCABRL
CCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OC1[C@H](O)[C@H](O)C(OP(=O)([O-])[O-])[C@H](O)[C@@H]1O)OC(=O)CCCCC	ZINC000064858862	554518507	/nfs/dbraw/zinc/51/85/07/554518507.db2.gz	BXVCXMFPIQEDMM-XLQUFIFTSA-N	-3	0	610.483	0.039	40	0	in-vitro	KCABRL
CCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H]1O)OC(=O)CCCCC	ZINC000064858917	554518721	/nfs/dbraw/zinc/51/87/21/554518721.db2.gz	WBILLVRTQSQUNM-YVAFOASKSA-N	-3	0	610.483	0.039	40	0	in-vitro	KCABRL
CCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H]1O)OC(=O)CCCCC	ZINC000064858921	554518811	/nfs/dbraw/zinc/51/88/11/554518811.db2.gz	WBILLVRTQSQUNM-SYLAHVFFSA-N	-3	0	610.483	0.039	40	0	in-vitro	KCABRL
CC(C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)CF	ZINC000071788527	553639515	/nfs/dbraw/zinc/63/95/15/553639515.db2.gz	YWVKPAXTHYJNJO-JVGYHMDPSA-N	-2	0	582.582	0.290	40	0		KCABRL
CC(C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)[O-])C(=O)CF	ZINC000071788528	553639536	/nfs/dbraw/zinc/63/95/36/553639536.db2.gz	YWVKPAXTHYJNJO-FCQWJQKHSA-N	-2	0	582.582	0.290	40	0		KCABRL
C[C@H](O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@@H]1O)c1ccccc1[N+](=O)[O-]	ZINC000077285165	553657868	/nfs/dbraw/zinc/65/78/68/553657868.db2.gz	NYWDUFBXCCSYMK-AIGITPBPSA-N	-3	0	672.330	0.358	40	0		KCABRL
C[C@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1ccc(CCOc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)nc1	ZINC000077300838	553660649	/nfs/dbraw/zinc/66/06/49/553660649.db2.gz	FYVRNHIXJROHRR-ZEWLMSFWSA-N	-2	0	548.570	0.567	40	0	in-vitro	KCABRL
C[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1ccc(CCOc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)nc1	ZINC000077300841	553660570	/nfs/dbraw/zinc/66/05/70/553660570.db2.gz	FYVRNHIXJROHRR-BUMSZTMRSA-N	-2	0	548.570	0.567	40	0	in-vitro	KCABRL
C[C@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)[N-]C3=O)cc2)nc1	ZINC000077300845	553660635	/nfs/dbraw/zinc/66/06/35/553660635.db2.gz	FYVRNHIXJROHRR-RWARDWQLSA-N	-2	0	548.570	0.567	40	0	in-vitro	KCABRL
C[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)[N-]C3=O)cc2)nc1	ZINC000077300849	553660578	/nfs/dbraw/zinc/66/05/78/553660578.db2.gz	FYVRNHIXJROHRR-XTSZBCFBSA-N	-2	0	548.570	0.567	40	0	in-vitro	KCABRL
CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O	ZINC000077301114	553661049	/nfs/dbraw/zinc/66/10/49/553661049.db2.gz	HGQPQZDYDCOEEI-YOECQAABSA-N	-2	0	500.456	0.881	40	0	in-vitro	KCABRL
CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O	ZINC000077301117	553660988	/nfs/dbraw/zinc/66/09/88/553660988.db2.gz	HGQPQZDYDCOEEI-WPPUZRSRSA-N	-2	0	500.456	0.881	40	0	in-vitro	KCABRL
CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2cccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c2oc1=O	ZINC000077301124	553660956	/nfs/dbraw/zinc/66/09/56/553660956.db2.gz	CFVGBYFDDKYFMF-FAJUNLCNSA-N	-2	0	500.456	0.881	40	0	in-vitro	KCABRL
CC(=O)C[C@H](c1ccccc1)c1c([O-])c2cccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c2oc1=O	ZINC000077301126	553661062	/nfs/dbraw/zinc/66/10/62/553661062.db2.gz	CFVGBYFDDKYFMF-IHKZSJNMSA-N	-2	0	500.456	0.881	40	0	in-vitro	KCABRL
CC(=O)[C@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000077301130	553661017	/nfs/dbraw/zinc/66/10/17/553661017.db2.gz	LKOWDOUAWJKYCY-HSMPJMFJSA-N	-2	0	500.456	0.497	40	0	in-vitro	KCABRL
CC(=O)[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000077301135	553661009	/nfs/dbraw/zinc/66/10/09/553661009.db2.gz	LKOWDOUAWJKYCY-MELAKFRNSA-N	-2	0	500.456	0.497	40	0	in-vitro	KCABRL
CC(=O)[C@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000077301137	553660997	/nfs/dbraw/zinc/66/09/97/553660997.db2.gz	LKOWDOUAWJKYCY-RFJXTLAKSA-N	-2	0	500.456	0.497	40	0	in-vitro	KCABRL
CC(=O)[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000077301141	553661040	/nfs/dbraw/zinc/66/10/40/553661040.db2.gz	LKOWDOUAWJKYCY-NGSVOROUSA-N	-2	0	500.456	0.497	40	0	in-vitro	KCABRL
O=P1([O-])O[C@H]2[C@H](OP(=O)([O-])O1)[C@H]1OP(=O)([O-])O[P@](=O)([O-])O[C@@H]1[C@H]1OP(=O)([O-])OP(=O)([O-])O[C@@H]21	ZINC000077301247	553661028	/nfs/dbraw/zinc/66/10/28/553661028.db2.gz	HEDKSUBRULAYNO-CNWJWELYSA-N	-6	0	605.985	0.004	40	0	in-vitro	KCABRL
CCc1ccc(CCOc2ccc(C[C@H](SC(=O)N[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])cc2)nc1	ZINC000077312491	553663555	/nfs/dbraw/zinc/66/35/55/553663555.db2.gz	GQCWGHHINCKKGE-KNPYFFGGSA-N	-2	0	550.586	0.596	40	0	in-vitro	KCABRL
CCc1ccc(CCOc2ccc(C[C@@H](SC(=O)N[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])cc2)nc1	ZINC000077312494	553663623	/nfs/dbraw/zinc/66/36/23/553663623.db2.gz	GQCWGHHINCKKGE-FACDWMFESA-N	-2	0	550.586	0.596	40	0	in-vitro	KCABRL
CCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC	ZINC000097943268	553768580	/nfs/dbraw/zinc/76/85/80/553768580.db2.gz	MNUCXVUFZGQDNY-BDOTYWONSA-N	-5	0	690.462	0.156	40	0	in-vitro	KCABRL
CCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC	ZINC000097943269	553768569	/nfs/dbraw/zinc/76/85/69/553768569.db2.gz	MNUCXVUFZGQDNY-KFMOPURYSA-N	-5	0	690.462	0.156	40	0	in-vitro	KCABRL
CCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC	ZINC000097943279	553768486	/nfs/dbraw/zinc/76/84/86/553768486.db2.gz	OTVQICSZDVCXQJ-XFQWWGMKSA-N	-7	0	770.441	0.273	40	0	in-vitro	KCABRL
CCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC	ZINC000097949353	553801684	/nfs/dbraw/zinc/80/16/84/553801684.db2.gz	MNUCXVUFZGQDNY-GISGZELUSA-N	-5	0	690.462	0.156	40	0	in-vitro	KCABRL
CCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC	ZINC000097949357	553801640	/nfs/dbraw/zinc/80/16/40/553801640.db2.gz	WBILLVRTQSQUNM-DIWIZPKQSA-N	-3	0	610.483	0.039	40	0	in-vitro	KCABRL
CCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OC1[C@H](O)[C@H](OP(=O)([O-])[O-])C(O)[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC	ZINC000097949359	553801714	/nfs/dbraw/zinc/80/17/14/553801714.db2.gz	ODSYJUYFRJNUGK-MYLYMOGMSA-N	-5	0	690.462	0.156	40	0	in-vitro	KCABRL
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)[C@@H](C)O	ZINC000097972719	1066293059	/nfs/dbraw/zinc/29/30/59/1066293059.db2.gz	CGUOWXRXLQXOKO-ARKBIDSRSA-N	-2	0	729.662	0.476	40	0		KCABRL
O=S(=O)([O-])c1ccc2c(c1)OCCOCCOc1cc(S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc1OCCOCCO2	ZINC000100143245	554229200	/nfs/dbraw/zinc/22/92/00/554229200.db2.gz	AXOGPRCAHMPSAU-UHFFFAOYSA-N	-3	0	600.598	0.689	40	0		KCABRL
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