smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@@H](NC(=O)[C@@H]1C[C@@H]([N-]S(=O)(=O)c2cn(C)cn2)CCN1C(=O)c1ccco1)C(N)=O	ZINC000004151582	519243848	/nfs/dbraw/zinc/24/38/48/519243848.db2.gz	UZFTZWOKXWMULV-XHSDSOJGSA-N	-1	3	494.574	-0.019	40	0	biogenic,in-vitro	JBABHM
Cc1cc(C(=O)N2CC[C@H]([N-]S(=O)(=O)c3cccs3)C[C@H]2C(=O)NCCC(N)=O)n(C)n1	ZINC000004221726	526260396	/nfs/dbraw/zinc/26/03/96/526260396.db2.gz	OYAPIGJTWKTNQF-KBPBESRZSA-N	-1	3	482.588	-0.267	40	0	biogenic,in-vitro	JBABHM
NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1=C[C@@H]([N-]S(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)C1	ZINC000004221786	526952677	/nfs/dbraw/zinc/95/26/77/526952677.db2.gz	CLRSNYDYXXHFPT-YFHUEUNASA-N	-1	3	465.553	-0.340	40	0	biogenic,in-vitro	JBABHM
COc1ccc(C[C@H](NC(=O)C2=C[C@@H]([N-]S(=O)(=O)c3cccs3)[C@@H](O)[C@H](O)C2)C(N)=O)cc1	ZINC000004221801	524155643	/nfs/dbraw/zinc/15/56/43/524155643.db2.gz	ZVBGJAFJSFPPJI-SFNKJDCFSA-N	-1	3	495.579	-0.332	40	0	biogenic,in-vitro	JBABHM
CC(=O)Nc1ccc(S(=O)(=O)NN=c2nc(N3CCOCC3)nc(N3CCOCC3)[n-]2)cc1	ZINC000008615728	519731443	/nfs/dbraw/zinc/73/14/43/519731443.db2.gz	SRRJOVGRZYHDDU-UHFFFAOYSA-N	-1	3	478.535	-0.191	40	0		JBABHM
Cc1cc(C(=O)N2CC[C@H]([N-]S(=O)(=O)c3cccs3)C[C@H]2C(=O)N[C@H](C)C(N)=O)n(C)n1	ZINC000015709308	291429084	/nfs/dbraw/zinc/42/90/84/291429084.db2.gz	YAQMLYWNYUFQHN-RDBSUJKOSA-N	-1	3	482.588	-0.268	40	0	biogenic,in-vitro	JBABHM
O=S(=O)([N-]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1)c1cccs1	ZINC000020465619	527229753	/nfs/dbraw/zinc/22/97/53/527229753.db2.gz	WMVVAEADCKBUPN-LVFSCSRESA-N	-1	3	454.574	-0.267	40	0	biogenic,in-vitro	JBABHM
O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000027562814	556297238	/nfs/dbraw/zinc/29/72/38/556297238.db2.gz	FALUJJDDAGSLKQ-FSLVRNTJSA-N	-1	3	496.274	-0.489	40	0		JBABHM
O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000027562818	556297093	/nfs/dbraw/zinc/29/70/93/556297093.db2.gz	FALUJJDDAGSLKQ-MJRMRKOOSA-N	-1	3	496.274	-0.489	40	0		JBABHM
O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000027562821	556297146	/nfs/dbraw/zinc/29/71/46/556297146.db2.gz	FALUJJDDAGSLKQ-ADTUEAJISA-N	-1	3	496.274	-0.489	40	0		JBABHM
COc1cc([O-])cc(C)c1C(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(C)=O	ZINC000031160375	556393006	/nfs/dbraw/zinc/39/30/06/556393006.db2.gz	ULPUBSPPYRXUOZ-BNEJOLLZSA-N	-1	3	450.400	-0.394	40	0	biogenic,in-vitro	JBABHM
COc1cc([O-])cc(C)c1C(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO	ZINC000031161269	556393312	/nfs/dbraw/zinc/39/33/12/556393312.db2.gz	ULPUBSPPYRXUOZ-OKDNKWQNSA-N	-1	3	450.400	-0.394	40	0	biogenic,in-vitro	JBABHM
CO[C@H]1C=C[C@@]23c4cc5c(cc4[C@@H](c4c([O-])n(C)c(=O)n(C)c4=O)N(C[C@@H]2O)[C@H]3C1)OCO5	ZINC000033748833	569633409	/nfs/dbraw/zinc/63/34/09/569633409.db2.gz	WUGZVVSUKLMSKB-FRGLDDCUSA-N	-1	3	455.467	-0.121	40	0		JBABHM
CC(/C=C/C(=O)[N-]O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1	ZINC000033953968	563111289	/nfs/dbraw/zinc/11/12/89/563111289.db2.gz	YECWTLGLNDDPGE-PIFXLSLCSA-N	-1	3	464.515	-0.078	40	0	in-vitro	JBABHM
O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000035059792	569674152	/nfs/dbraw/zinc/67/41/52/569674152.db2.gz	FALUJJDDAGSLKQ-YYGKBEQOSA-N	-1	3	496.274	-0.489	40	0		JBABHM
O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000035059795	569674138	/nfs/dbraw/zinc/67/41/38/569674138.db2.gz	FALUJJDDAGSLKQ-NBCLGQJJSA-N	-1	3	496.274	-0.489	40	0		JBABHM
COc1cc([O-])cc(C)c1C(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO	ZINC000035270867	560086864	/nfs/dbraw/zinc/08/68/64/560086864.db2.gz	ULPUBSPPYRXUOZ-LIRZEXBASA-N	-1	3	450.400	-0.394	40	0	biogenic,in-vitro	JBABHM
COc1cc([O-])cc(C)c1C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO	ZINC000035270870	560086848	/nfs/dbraw/zinc/08/68/48/560086848.db2.gz	ULPUBSPPYRXUOZ-RUGDWHBFSA-N	-1	3	450.400	-0.394	40	0	biogenic,in-vitro	JBABHM
COc1cc([O-])cc(C)c1C(=O)O[C@@H]1[C@@H](CO)O[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(C)=O	ZINC000035270872	560086862	/nfs/dbraw/zinc/08/68/62/560086862.db2.gz	ULPUBSPPYRXUOZ-PILAGYSTSA-N	-1	3	450.400	-0.394	40	0	biogenic,in-vitro	JBABHM
COc1cc([O-])cc(C)c1C(=O)O[C@H]1[C@@H](CO)O[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(C)=O	ZINC000035270875	560086860	/nfs/dbraw/zinc/08/68/60/560086860.db2.gz	ULPUBSPPYRXUOZ-RNJTYBCJSA-N	-1	3	450.400	-0.394	40	0	biogenic,in-vitro	JBABHM
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@@H](c4c([O-])n(C)c(=O)n(C)c4=O)N(C[C@@H]2O)[C@H]3C1)OCO5	ZINC000035361874	569682275	/nfs/dbraw/zinc/68/22/75/569682275.db2.gz	WUGZVVSUKLMSKB-VHBHIYPTSA-N	-1	3	455.467	-0.121	40	0		JBABHM
O=C(C=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)NCCCCCC[N-]C(=O)C(F)(F)F	ZINC000043771815	527646946	/nfs/dbraw/zinc/64/69/46/527646946.db2.gz	CSMRZKBUOFUSRQ-JHCHYBNPSA-N	-1	3	492.451	-0.454	40	0		JBABHM
O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000253498016	570100429	/nfs/dbraw/zinc/10/04/29/570100429.db2.gz	FALUJJDDAGSLKQ-GRHWWUNPSA-N	-1	3	496.274	-0.077	40	0		JBABHM
O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000253498017	570100432	/nfs/dbraw/zinc/10/04/32/570100432.db2.gz	FALUJJDDAGSLKQ-IWCJZZDYSA-N	-1	3	496.274	-0.077	40	0		JBABHM
O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[n-]1	ZINC000253498018	570100438	/nfs/dbraw/zinc/10/04/38/570100438.db2.gz	FALUJJDDAGSLKQ-KEAXFYSCSA-N	-1	3	496.274	-0.077	40	0		JBABHM
C[C@]1(O)COC2(CCN(C(=O)[C@@H](N)CCC(=O)[O-])CC2)C[C@@H]1n1cnc2c1nc(N)nc2N	ZINC000257297152	570137672	/nfs/dbraw/zinc/13/76/72/570137672.db2.gz	RGCLWRSCPPQCOH-ZKTNFTSUSA-N	-1	3	462.511	-0.744	40	0		JBABHM
CC(=O)NCCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(F)c(=O)[n-]c1=O)CO2	ZINC000257320587	570144652	/nfs/dbraw/zinc/14/46/52/570144652.db2.gz	VXLQUNKEWDXZBP-FIKGOQFSSA-N	-1	3	483.541	-0.205	40	0		JBABHM
C[C@]1(O)CC2(CCN(C(=O)CC[C@@H]([NH3+])C(=O)[O-])CC2)OC[C@@H]1n1cc(Cl)c(=O)[n-]c1=O	ZINC000257323376	570145522	/nfs/dbraw/zinc/14/55/22/570145522.db2.gz	WJXKITJLFFSOGJ-VBHSOAQHSA-N	-1	3	458.899	-0.132	40	0		JBABHM
O=C(C=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)NCCCCCC[N-]C(=O)C(F)(F)F	ZINC000299888277	570177828	/nfs/dbraw/zinc/17/78/28/570177828.db2.gz	CSMRZKBUOFUSRQ-SVLHXTFGSA-N	-1	3	492.451	-0.042	40	0		JBABHM
C[C@@]1(O)CC2(CCN(C(=O)[C@@H](N)CCC(=O)[O-])CC2)OC[C@H]1n1cnc2c1nc(N)nc2N	ZINC000585286919	1067718829	/nfs/dbraw/zinc/71/88/29/1067718829.db2.gz	XLMYOCBSEHKDJO-AVCJSFLBSA-N	-1	3	462.511	-0.744	40	0		JBABHM