smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN1C(=O)NC(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O	ZINC000002121435	569183540	/nfs/dbraw/zinc/18/35/40/569183540.db2.gz	WKPCSJXDLQLYHI-XXYUJHKVSA-N	1	2	428.445	0.691	50	30	biogenic	ICEALO
C=CCN1C(=O)NC(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O	ZINC000002121435	569183539	/nfs/dbraw/zinc/18/35/39/569183539.db2.gz	WKPCSJXDLQLYHI-XXYUJHKVSA-N	1	2	428.445	0.691	50	30	biogenic	ICEALO
CC(C)OC[C@H](O)Cn1c(N[NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000008970510	569492031	/nfs/dbraw/zinc/49/20/31/569492031.db2.gz	ZUMROTAQVRFEEU-YJCKXXIQSA-N	1	2	443.508	0.721	50	30		ICEALO
CC(C)OC[C@@H](O)Cn1c(N[NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000008970512	569492049	/nfs/dbraw/zinc/49/20/49/569492049.db2.gz	ZUMROTAQVRFEEU-CPHRPENTSA-N	1	2	443.508	0.721	50	30		ICEALO
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NCC[NH+]1CCOCC1	ZINC000012421124	557837568	/nfs/dbraw/zinc/83/75/68/557837568.db2.gz	MVMRNKJKESPZMK-UHFFFAOYSA-N	1	2	447.517	0.978	50	30		ICEALO
C=CCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC[NH+]1CCOCC1)c(=O)n2C	ZINC000012518312	519150073	/nfs/dbraw/zinc/15/00/73/519150073.db2.gz	KOVBKOIVMRTMLG-UHFFFAOYSA-N	1	2	427.509	0.526	50	30		ICEALO
C=C(C)Cn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC[NH+]1CCOCC1)c(=O)n2C	ZINC000012518349	518637548	/nfs/dbraw/zinc/63/75/48/518637548.db2.gz	UMGHKCOPWNOBJV-UHFFFAOYSA-N	1	2	441.536	0.916	50	30		ICEALO
C=CCn1c(-n2nc(CC)cc2CC)nc2c1c(=O)n(CC[NH+]1CCOCC1)c(=O)n2C	ZINC000012519145	519149544	/nfs/dbraw/zinc/14/95/44/519149544.db2.gz	SANKBFBQCSUFKD-UHFFFAOYSA-N	1	2	441.536	0.725	50	30		ICEALO
N#Cc1ccc(C[NH+]2CCN(C(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)CC2)cc1	ZINC000012790558	526613664	/nfs/dbraw/zinc/61/36/64/526613664.db2.gz	CROKYJNJAXPZGU-GOSISDBHSA-N	1	2	443.529	0.368	50	30		ICEALO
N#Cc1ccc(C[NH+]2CCN(C(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)CC2)cc1	ZINC000012790563	526613618	/nfs/dbraw/zinc/61/36/18/526613618.db2.gz	CROKYJNJAXPZGU-SFHVURJKSA-N	1	2	443.529	0.368	50	30		ICEALO
COCCNc1sc(C(=O)Nc2cccc(C#N)c2)c(N)c1C(=O)N1CC[NH+](C)CC1	ZINC000013174547	569312517	/nfs/dbraw/zinc/31/25/17/569312517.db2.gz	IECSVMUMULCBRT-SFHVURJKSA-N	1	2	442.545	0.854	50	30		ICEALO
C=CCN1C(=O)NC(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O	ZINC000020113485	569334666	/nfs/dbraw/zinc/33/46/66/569334666.db2.gz	WKPCSJXDLQLYHI-RNQWEJQRSA-N	1	2	428.445	0.691	50	30	biogenic	ICEALO
C=CCN1C(=O)NC(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O	ZINC000020113485	569334665	/nfs/dbraw/zinc/33/46/65/569334665.db2.gz	WKPCSJXDLQLYHI-RNQWEJQRSA-N	1	2	428.445	0.691	50	30	biogenic	ICEALO
N#Cc1ccc(C[NH+]2CCN(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)cc1	ZINC000022918458	526614203	/nfs/dbraw/zinc/61/42/03/526614203.db2.gz	ROYWUAMUPVQVDC-UHFFFAOYSA-N	1	2	441.557	0.682	50	30		ICEALO
CC(C)OC[C@H](O)Cn1c(N[NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000039577789	519774505	/nfs/dbraw/zinc/77/45/05/519774505.db2.gz	ZUMROTAQVRFEEU-QEPAMEFZSA-N	1	2	443.508	0.721	50	30		ICEALO
CC(C)OC[C@@H](O)Cn1c(N[NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000039577791	519772494	/nfs/dbraw/zinc/77/24/94/519772494.db2.gz	ZUMROTAQVRFEEU-HNJRTNGCSA-N	1	2	443.508	0.721	50	30		ICEALO
COc1cc(C(=O)NCC(=O)N(CCC#N)CC[NH+]2CCOCC2)cc(OC)c1OC	ZINC000072311449	556582554	/nfs/dbraw/zinc/58/25/54/556582554.db2.gz	FYIDYCCRBSKSDO-UHFFFAOYSA-N	1	2	434.493	0.517	50	30		ICEALO
COCCNc1sc(C(=O)Nc2cccc(C#N)c2)c(N)c1C(=O)N1CC[NH+](C)CC1	ZINC000101781489	557296198	/nfs/dbraw/zinc/29/61/98/557296198.db2.gz	IECSVMUMULCBRT-GOSISDBHSA-N	1	2	442.545	0.854	50	30		ICEALO