smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)Oc1cc([O-])cc2c1C(=O)c1c(O)cc(C)cc1C2=O	ZINC000040873418	183145453	/nfs/dbraw/zinc/14/54/53/183145453.db2.gz	AXXGOVVXDCDKQJ-UHFFFAOYSA-N	-1	0	312.277	2.107	1	10		DECFRM
O=C([O-])[C@H]1Nc2c(C(=O)N3CCCC3)cccc2[C@H]2C=CC[C@H]21	ZINC000005589296	304209148	/nfs/dbraw/zinc/20/91/48/304209148.db2.gz	SLERUHSLMRNVML-KFNAQCHYSA-N	-1	0	312.369	2.461	1	10		DECFRM
COc1cc(OC)c2c(c1)C(=O)C1=CC(C)O[C@H](OC)C1=C2[O-]	ZINC000195421525	201388093	/nfs/dbraw/zinc/38/80/93/201388093.db2.gz	LTEMXFQHSPJXMG-IXBGWNDUSA-N	-1	0	318.325	2.222	1	10		DECFRM
CCOC(=O)c1c[nH]nc1N[N+](=O)c1cc([N+](=O)[O-])ccc1[O-]	ZINC000040420903	183064760	/nfs/dbraw/zinc/06/47/60/183064760.db2.gz	KFEPCBZNOFGPMT-FOCLMDBBSA-N	-1	0	321.249	2.126	1	10		DECFRM
COc1ccc(N2[N-]C(=O)/C(=C\c3ccccc3OC)C2=O)cc1	ZINC000040424375	183065447	/nfs/dbraw/zinc/06/54/47/183065447.db2.gz	PKIMDDFUWCJIKX-RVDMUPIBSA-N	-1	0	324.336	2.165	1	10		DECFRM
O=c1c2c(oc3cc([O-])cc(O)c13)-c1ccc(O)c(O)c1CO2	ZINC000014618306	560223238	/nfs/dbraw/zinc/22/32/38/560223238.db2.gz	XUFSGVREMRKLBR-UHFFFAOYSA-N	-1	0	314.249	2.175	1	10	in-vitro	DECFRM
COc1cc(-c2cc(=O)c3c(O)c(O)c([O-])cc3o2)ccc1O	ZINC000014760695	560225703	/nfs/dbraw/zinc/22/57/03/560225703.db2.gz	OZVBXGBZPZBKJO-UHFFFAOYSA-N	-1	0	316.265	2.291	1	10	biogenic,in-vitro	DECFRM
COc1cc(O)c(O)cc1-c1coc2cc([O-])cc(O)c2c1=O	ZINC000095099481	560062319	/nfs/dbraw/zinc/06/23/19/560062319.db2.gz	DIABWADIZQBKGQ-UHFFFAOYSA-N	-1	0	316.265	2.291	1	10	biogenic,in-vitro	DECFRM
COc1c([O-])c2c(O)c(-c3ccc(O)c(O)c3)coc-2cc1=O	ZINC000014645991	560223775	/nfs/dbraw/zinc/22/37/75/560223775.db2.gz	VYCWOMOGAIPFPW-UHFFFAOYSA-N	-1	0	316.265	2.291	1	10	biogenic,in-vitro	DECFRM
O=C1[N-]C(=O)C(=Cc2ccc(-c3ccc(F)cc3O)o2)C(=O)N1	ZINC000015924675	182025215	/nfs/dbraw/zinc/02/52/15/182025215.db2.gz	DHYWKROGVBRSQF-UHFFFAOYSA-N	-1	0	316.244	2.381	3	10		DECFRM
COc1c(=O)c(O)c([O-])c2c(O)cc(-c3ccc(O)cc3)oc1-2	ZINC000040919160	183149184	/nfs/dbraw/zinc/14/91/84/183149184.db2.gz	PEOZKVMXPVPVBH-UHFFFAOYSA-N	-1	0	316.265	2.291	1	10		DECFRM
COc1ccc(N2[N-]C(=O)/C(=C\c3cccc(OC)c3)C2=O)cc1	ZINC000040972727	183153504	/nfs/dbraw/zinc/15/35/04/183153504.db2.gz	SRLNVDNGUHDFAR-LFIBNONCSA-N	-1	0	324.336	2.165	1	10		DECFRM
CC(=O)Oc1ccc2c(c1)C(=O)c1cc(C(=O)[O-])ccc1C2=O	ZINC000003810507	181046102	/nfs/dbraw/zinc/04/61/02/181046102.db2.gz	QKVDFGAKEFJROU-UHFFFAOYSA-N	-1	0	310.261	2.086	1	10		DECFRM
Cc1[n-]n(C(N)=S)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1C	ZINC000169325958	197741668	/nfs/dbraw/zinc/74/16/68/197741668.db2.gz	KBUDHIFJPBZMIW-CCEZHUSRSA-N	-1	0	320.334	2.209	1	10		DECFRM
COc1c(=O)c(O)c([O-])c2c(O)c(-c3ccc(O)cc3)coc1-2	ZINC000014646151	560223801	/nfs/dbraw/zinc/22/38/01/560223801.db2.gz	NHKRWDZHHWTCAH-UHFFFAOYSA-N	-1	0	316.265	2.291	1	10	biogenic,in-vitro	DECFRM
O=C1NC(=S)C(=Cc2ccccc2S(=O)(=O)[O-])S1	ZINC000095556346	185379687	/nfs/dbraw/zinc/37/96/87/185379687.db2.gz	APGMUJIYCDRJFI-ALCCZGGFSA-N	-1	0	301.370	2.058	1	10		DECFRM
COc1cc2c(c(OC)c1[O-])C(=O)c1c(O)c(C)ccc1C2=O	ZINC000014760789	560225684	/nfs/dbraw/zinc/22/56/84/560225684.db2.gz	UKUQUIGVHDWZRU-UHFFFAOYSA-N	-1	0	314.293	2.199	1	10	in-vitro	DECFRM
COc1ccc(OC)c2c1C(=O)c1ccc(C(=O)[O-])cc1C2=O	ZINC000003810506	181045880	/nfs/dbraw/zinc/04/58/80/181045880.db2.gz	GKTYFTLQOWTUFY-UHFFFAOYSA-N	-1	0	312.277	2.177	1	10		DECFRM
Cc1cc2c(c3c(n2C#N)C(=O)c2c(O)cccc2C3=O)c([O-])c1	ZINC000005160215	560201080	/nfs/dbraw/zinc/20/10/80/560201080.db2.gz	ICZJRSZSGQYRIC-UHFFFAOYSA-N	-1	0	318.288	2.466	1	10	in-vitro	DECFRM
Cn1c2c(c3ccc(CC(=O)[O-])cc3c1=O)C(=O)c1ccccc1-2	ZINC000095585527	185381471	/nfs/dbraw/zinc/38/14/71/185381471.db2.gz	XPZPWVJSZSLRTQ-UHFFFAOYSA-N	-1	0	319.316	2.377	1	10		DECFRM
O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2cc([O-])c(O)c(O)c12	ZINC000073197582	191291186	/nfs/dbraw/zinc/29/11/86/191291186.db2.gz	OOQHFLXCURRCNW-UHFFFAOYSA-N	-1	0	315.237	2.485	1	10		DECFRM
COc1cc(OC)c2c(c1)C(=O)C1=CC(C)O[C@H](OC)C1=C2[O-]	ZINC000195421519	201387988	/nfs/dbraw/zinc/38/79/88/201387988.db2.gz	LTEMXFQHSPJXMG-VMDBXTETSA-N	-1	0	318.325	2.222	1	10		DECFRM
Cc1[n-]n(C(N)=S)c(=O)c1/N=N/c1cccc([N+](=O)[O-])c1C	ZINC000169325946	197741524	/nfs/dbraw/zinc/74/15/24/197741524.db2.gz	ODPFDBFFPIWFIX-CCEZHUSRSA-N	-1	0	320.334	2.209	1	10		DECFRM
O=C([O-])[C@H]1Nc2c(C(=O)N3CCCC3)cccc2[C@@H]2C=CC[C@@H]21	ZINC000169298482	304209220	/nfs/dbraw/zinc/20/92/20/304209220.db2.gz	SLERUHSLMRNVML-RBOXIYTFSA-N	-1	0	312.369	2.461	1	10		DECFRM
COc1ccc(-c2coc3cc([O-])c(O)c(O)c3c2=O)cc1O	ZINC000039004853	560081969	/nfs/dbraw/zinc/08/19/69/560081969.db2.gz	UTMSPYXAMXSXRW-UHFFFAOYSA-N	-1	0	316.265	2.291	1	10	biogenic,in-vitro	DECFRM
COc1c(=O)c2c(O)cc([O-])c(O)c2oc1-c1ccc(O)cc1	ZINC000014645186	290902246	/nfs/dbraw/zinc/90/22/46/290902246.db2.gz	GEZRDCGMQPFDMN-UHFFFAOYSA-N	-1	0	316.265	2.291	1	10	biogenic,in-vitro	DECFRM
Cn1c2c(c3ccc(C(=O)[O-])cc3c1=O)C(=O)c1ccccc1-2	ZINC000095584649	185381699	/nfs/dbraw/zinc/38/16/99/185381699.db2.gz	DHLNHOVFNILKBD-UHFFFAOYSA-N	-1	0	305.289	2.448	1	10		DECFRM
COc1c(=O)cc([O-])c2c(O)cc(-c3ccc(O)c(O)c3)oc1-2	ZINC000014645263	560223631	/nfs/dbraw/zinc/22/36/31/560223631.db2.gz	FPSMUVCMXQTXND-UHFFFAOYSA-N	-1	0	316.265	2.291	1	10	biogenic,in-vitro	DECFRM
COc1ccc(N2[N-]C(=O)/C(=C\c3ccccc3F)C2=O)cc1	ZINC000040972729	183153538	/nfs/dbraw/zinc/15/35/38/183153538.db2.gz	XWLNHSCKJPPJKB-GXDHUFHOSA-N	-1	0	312.300	2.296	1	10		DECFRM
O=c1cc(Oc2ccc(O)cc2)oc2cc([O-])c(O)c(O)c12	ZINC000014811469	560226401	/nfs/dbraw/zinc/22/64/01/560226401.db2.gz	ABOYWHFIYLNFAE-UHFFFAOYSA-N	-1	0	302.238	2.408	1	10	biogenic,in-vitro	DECFRM
O=C([O-])[C@H]1Nc2c(cccc2N2CCOCC2)[C@@H]2C=CC[C@H]21	ZINC000195437895	201389454	/nfs/dbraw/zinc/38/94/54/201389454.db2.gz	BUBNBCQHMMYXBQ-GHJWDPDVSA-N	-1	0	300.358	2.062	1	10		DECFRM
O=C([O-])[C@H]1Nc2c(C(=O)N3CCCC3)cccc2[C@H]2C=CC[C@@H]21	ZINC000005589295	304209198	/nfs/dbraw/zinc/20/91/98/304209198.db2.gz	SLERUHSLMRNVML-FFSVYQOJSA-N	-1	0	312.369	2.461	1	10		DECFRM
COc1cc(C(=O)[O-])c(OC)c2c1C(=O)c1ccccc1C2=O	ZINC000003798988	181046551	/nfs/dbraw/zinc/04/65/51/181046551.db2.gz	SJOVOXDYBBDMLU-UHFFFAOYSA-N	-1	0	312.277	2.177	1	10		DECFRM
O=C([O-])[C@@H]1Nc2c(cccc2N2CCOCC2)[C@@H]2C=CC[C@H]21	ZINC000195437889	201388897	/nfs/dbraw/zinc/38/88/97/201388897.db2.gz	BUBNBCQHMMYXBQ-NORZTCDRSA-N	-1	0	300.358	2.062	1	10		DECFRM
CCCCC(=O)[N-]S(=O)(=O)c1ccc(/N=N\N(C)C)cc1	ZINC000101428506	193813628	/nfs/dbraw/zinc/81/36/28/193813628.db2.gz	VWHDBTQMWUGSBH-PEZBUJJGSA-N	-1	0	312.395	2.242	1	10		DECFRM
O=C([O-])[C@@H]1Nc2c(cccc2N2CCOCC2)[C@H]2C=CC[C@@H]21	ZINC000062241729	134806742	/nfs/dbraw/zinc/80/67/42/134806742.db2.gz	BUBNBCQHMMYXBQ-PVXIVEMSSA-N	-1	0	300.358	2.062	1	10		DECFRM