smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc2ncc(C#N)c(Nc3cc(O)c(Cl)cc3Cl)c2cc1OC	ZINC000013470100	210062687	/nfs/dbraw/zinc/06/26/87/210062687.db2.gz	DOMGAYADDAXWHW-UHFFFAOYSA-N	0	2	390.226	4.880	1	30		GJEFLN
Cc1ccc(-c2cc(-c3cc(Br)ccc3O)[nH]c(=O)c2C#N)s1	ZINC000063539353	205186270	/nfs/dbraw/zinc/18/62/70/205186270.db2.gz	JRLSUZIPUYDUKX-UHFFFAOYSA-N	0	2	387.258	4.831	1	30		GJEFLN
C=CC(C)(C)c1c(O)c2c(O)c3cc(CC=C(C)C)c(O)c(O)c3oc-2cc1=O	ZINC000013412027	560216591	/nfs/dbraw/zinc/21/65/91/560216591.db2.gz	HSGGSJBRVQFVGH-UHFFFAOYSA-N	0	2	396.439	4.741	1	30	biogenic,in-vitro	GJEFLN
O=C([O-])CCCCO/N=C(\[C@@H](Cc1ccccc1)n1cc[nH+]c1)C1CCCCC1	ZINC000013738898	210085828	/nfs/dbraw/zinc/08/58/28/210085828.db2.gz	LBMBJNYANOLTNM-VXJVBQPQSA-N	0	2	397.519	4.875	1	30		GJEFLN
C=CC(C)(C)c1c(O)cc2oc3c(O)c(O)cc(CC=C(C)C)c3c(=O)c2c1O	ZINC000013312346	560214233	/nfs/dbraw/zinc/21/42/33/560214233.db2.gz	IXUNODGMZUQIQP-UHFFFAOYSA-N	0	2	396.439	4.741	1	30	biogenic,in-vitro	GJEFLN
C=CC(C)(C)c1c(O)c2c(O)c3c(CC=C(C)C)cc(O)c(O)c3oc-2cc1=O	ZINC000013312346	560214235	/nfs/dbraw/zinc/21/42/35/560214235.db2.gz	IXUNODGMZUQIQP-UHFFFAOYSA-N	0	2	396.439	4.741	1	30	biogenic,in-vitro	GJEFLN
C=CC(C)(C)c1c2oc3c(O)c(O)ccc3c(O)c-2c(O)c(CC=C(C)C)c1=O	ZINC000015256039	209165935	/nfs/dbraw/zinc/16/59/35/209165935.db2.gz	SHKQTNVZRNUENO-UHFFFAOYSA-N	0	2	396.439	4.741	3	30	biogenic,in-vitro	GJEFLN
Cc1ccc(S[C@@]2(CC#Cc3ccc(Cl)cc3)SC(=O)NC2=O)cc1	ZINC000026024983	518189682	/nfs/dbraw/zinc/18/96/82/518189682.db2.gz	RNOFKNJMHCBTMY-IBGZPJMESA-N	0	2	387.913	4.862	1	30		GJEFLN
N#C[C@H](C(=O)c1cccnc1Cl)c1nc2cc(C(F)(F)F)ccc2s1	ZINC000001861466	209340774	/nfs/dbraw/zinc/34/07/74/209340774.db2.gz	IMXXOKQLFJKJLI-SNVBAGLBSA-N	0	2	381.766	4.854	1	30		GJEFLN
N#CC(C(=O)c1cccnc1Cl)c1nc2cc(C(F)(F)F)ccc2s1	ZINC000001861466	209340778	/nfs/dbraw/zinc/34/07/78/209340778.db2.gz	IMXXOKQLFJKJLI-SNVBAGLBSA-N	0	2	381.766	4.854	1	30		GJEFLN
O=C([O-])CCCCO/N=C(/[C@H](Cc1ccccc1)n1cc[nH+]c1)C1CCCCC1	ZINC000003922687	209230197	/nfs/dbraw/zinc/23/01/97/209230197.db2.gz	LBMBJNYANOLTNM-KZKMBZSSSA-N	0	2	397.519	4.875	1	30		GJEFLN
CCCCCCCCc1ccc2c(c1)CC[C@@H]([C@](C)([NH3+])CO[P@@](=O)([O-])O)C2	ZINC000049793703	205130257	/nfs/dbraw/zinc/13/02/57/205130257.db2.gz	ZOJBKIGIQRVLGZ-NHCUHLMSSA-N	0	2	397.496	4.521	1	30		GJEFLN
CCCCCCCCc1ccc2c(c1)CC[C@@H]([C@](C)([NH3+])CO[P@](=O)([O-])O)C2	ZINC000049793703	205130259	/nfs/dbraw/zinc/13/02/59/205130259.db2.gz	ZOJBKIGIQRVLGZ-NHCUHLMSSA-N	0	2	397.496	4.521	1	30		GJEFLN
C=CC(C)(C)c1c(O)c2c(O)c3cc4c(c(O)c3oc-2cc1=O)OC(C)(C)C=C4	ZINC000015256060	212100205	/nfs/dbraw/zinc/10/02/05/212100205.db2.gz	LGFMLQQVQWNWFN-UHFFFAOYSA-N	0	2	394.423	4.711	1	30	biogenic,in-vitro	GJEFLN
C=CC(C)(C)c1c(O)cc2oc3c(O)c4c(cc3c(=O)c2c1O)C=CC(C)(C)O4	ZINC000015256060	212100207	/nfs/dbraw/zinc/10/02/07/212100207.db2.gz	LGFMLQQVQWNWFN-UHFFFAOYSA-N	0	2	394.423	4.711	1	30	biogenic,in-vitro	GJEFLN
C=CC(C)(C)c1c2oc3c(cc(O)c4c3C=CC(C)(C)O4)c(O)c-2c(O)cc1=O	ZINC000015121027	212117722	/nfs/dbraw/zinc/11/77/22/212117722.db2.gz	VDIZUJPZYMJMRS-UHFFFAOYSA-N	0	2	394.423	4.711	1	30		GJEFLN
O=C([O-])CCCCO/N=C(/[C@@H](Cc1ccccc1)n1cc[nH+]c1)C1CCCCC1	ZINC000011687146	206294365	/nfs/dbraw/zinc/29/43/65/206294365.db2.gz	LBMBJNYANOLTNM-CQGYNDIISA-N	0	2	397.519	4.875	1	30		GJEFLN
O=C([O-])CCCCO/N=C(\[C@H](Cc1ccccc1)n1cc[nH+]c1)C1CCCCC1	ZINC000013738899	206996049	/nfs/dbraw/zinc/99/60/49/206996049.db2.gz	LBMBJNYANOLTNM-KFHWJWAOSA-N	0	2	397.519	4.875	1	30		GJEFLN
C=C(C)[C@H]1C[C@H](c2c(O)cc3oc4c(O)c(O)ccc4c(=O)c3c2O)C(C)(C)C1	ZINC000014638114	212116396	/nfs/dbraw/zinc/11/63/96/212116396.db2.gz	LYMUFMGSOHLCHO-WCQYABFASA-N	0	2	396.439	4.865	1	30	in-vitro	GJEFLN
CCCCCCCCc1ccc2c(c1)CC[C@H]([C@@](C)([NH3+])CO[P@@](=O)([O-])O)C2	ZINC000049793739	222002136	/nfs/dbraw/zinc/00/21/36/222002136.db2.gz	ZOJBKIGIQRVLGZ-SFTDATJTSA-N	0	2	397.496	4.521	1	30		GJEFLN
CCCCCCCCc1ccc2c(c1)CC[C@H]([C@@](C)([NH3+])CO[P@](=O)([O-])O)C2	ZINC000049793739	222002138	/nfs/dbraw/zinc/00/21/38/222002138.db2.gz	ZOJBKIGIQRVLGZ-SFTDATJTSA-N	0	2	397.496	4.521	1	30		GJEFLN
CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc(O)cc(=O)c-3c(O)c21	ZINC000014768083	291139955	/nfs/dbraw/zinc/13/99/55/291139955.db2.gz	GFDXATISPULODR-UHFFFAOYSA-N	0	2	396.439	4.636	1	30	biogenic,in-vitro	GJEFLN
CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc(O)cc(O)c3c(=O)c21	ZINC000014768083	291139958	/nfs/dbraw/zinc/13/99/58/291139958.db2.gz	GFDXATISPULODR-UHFFFAOYSA-N	0	2	396.439	4.636	1	30	biogenic,in-vitro	GJEFLN
CCCCCCCCc1ccc2c(c1)CC[C@H]([C@](C)([NH3+])CO[P@@](=O)([O-])O)C2	ZINC000049780812	222002079	/nfs/dbraw/zinc/00/20/79/222002079.db2.gz	ZOJBKIGIQRVLGZ-LEWJYISDSA-N	0	2	397.496	4.521	1	30		GJEFLN
CCCCCCCCc1ccc2c(c1)CC[C@H]([C@](C)([NH3+])CO[P@](=O)([O-])O)C2	ZINC000049780812	222002080	/nfs/dbraw/zinc/00/20/80/222002080.db2.gz	ZOJBKIGIQRVLGZ-LEWJYISDSA-N	0	2	397.496	4.521	1	30		GJEFLN
C[C@@H]1CCC[C@H](C)N1/N=C/c1cc(Br)c(O)c(Br)c1	ZINC000012614059	221214728	/nfs/dbraw/zinc/21/47/28/221214728.db2.gz	FGDWJASBDSWETK-XAEIKVNOSA-N	0	2	390.119	4.514	1	30		GJEFLN
C=CC(C)(C)c1c(O)c2c(O)c3ccc(OCC=C(C)C)c(O)c3oc-2cc1=O	ZINC000013412064	291139508	/nfs/dbraw/zinc/13/95/08/291139508.db2.gz	CKWIJWUDLMRXBF-UHFFFAOYSA-N	0	2	396.439	4.872	1	30	biogenic,in-vitro	GJEFLN
C=CC(C)(C)c1c(O)cc2oc3c(O)c(OCC=C(C)C)ccc3c(=O)c2c1O	ZINC000013412064	291139512	/nfs/dbraw/zinc/13/95/12/291139512.db2.gz	CKWIJWUDLMRXBF-UHFFFAOYSA-N	0	2	396.439	4.872	1	30	biogenic,in-vitro	GJEFLN
C=CC(C)(C)c1c(O)c2c(O)c3c(cc(O)c(O)c3CC=C(C)C)oc-2cc1=O	ZINC000028962515	212109466	/nfs/dbraw/zinc/10/94/66/212109466.db2.gz	UVBQFJQAVCIWKR-UHFFFAOYSA-N	0	2	396.439	4.741	1	30		GJEFLN
C=CC(C)(C)c1c(O)c2c(O)c3cc(O)c(O)cc3oc-2c(CC=C(C)C)c1=O	ZINC000005849303	206261940	/nfs/dbraw/zinc/26/19/40/206261940.db2.gz	QFYDCUMYVXSZFJ-UHFFFAOYSA-N	0	2	396.439	4.741	1	30	in-vitro	GJEFLN
Cc1cc(C)c(Nc2nc3c(s2)Cc2cc(/C=C/C(=O)NO)ccc2-3)c(C)c1	ZINC000096923423	222430855	/nfs/dbraw/zinc/43/08/55/222430855.db2.gz	JTDQENXFHFOKNB-FNORWQNLSA-N	0	2	391.496	4.902	1	30		GJEFLN
C=CC(C)(C)c1c(O)c2c(O)c3cc(O)c4c(c3oc-2cc1=O)C=CC(C)(C)O4	ZINC000028707617	206254736	/nfs/dbraw/zinc/25/47/36/206254736.db2.gz	DKKSZAXBHZPWMV-UHFFFAOYSA-N	0	2	394.423	4.711	1	30		GJEFLN
C=CC(C)(C)c1c(O)cc2oc3c4c(c(O)cc3c(=O)c2c1O)OC(C)(C)C=C4	ZINC000028707617	206254741	/nfs/dbraw/zinc/25/47/41/206254741.db2.gz	DKKSZAXBHZPWMV-UHFFFAOYSA-N	0	2	394.423	4.711	1	30		GJEFLN