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)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1[O-])C[C@@H](C(C)(C)O)O2	ZINC000014695765	563014833	/nfs/dbraw/zinc/01/48/33/563014833.db2.gz	YOKJEIDBLPWOSL-IBGZPJMESA-N	-1	3	438.476	4.160	1	10	in-vitro	IICFHM
Cc1cc([C@H](NC(=O)COc2ccccc2)c2cccc([N+](=O)[O-])c2)c([O-])c2ncccc12	ZINC000040918415	563111785	/nfs/dbraw/zinc/11/17/85/563111785.db2.gz	JSDDRNJWKMWYJP-HSZRJFAPSA-N	-1	3	443.459	4.442	1	10		IICFHM
COc1ccc([C@@H]2NC(c3ccc4c(c3)OCO4)=C[C@H](c3ccccc3[O-])N2)cc1OC	ZINC000002934289	562930695	/nfs/dbraw/zinc/93/06/95/562930695.db2.gz	FMWRDRMIUJQLSK-KBMIEXCESA-N	-1	3	432.476	4.112	1	10		IICFHM
COc1ccc([C@H](NC(=O)COc2cccnc2)c2cc(Cl)c3cccnc3c2[O-])cc1	ZINC000040891738	563109877	/nfs/dbraw/zinc/10/98/77/563109877.db2.gz	VFNLOGJXHYZRPQ-QFIPXVFZSA-N	-1	3	449.894	4.282	1	10		IICFHM
O=C(COc1cccnc1)N[C@@H](c1cccc(F)c1)c1cc(Cl)c2cccnc2c1[O-]	ZINC000040933758	563112311	/nfs/dbraw/zinc/11/23/11/563112311.db2.gz	VVEUHZMRADBOCX-NRFANRHFSA-N	-1	3	437.858	4.413	1	10		IICFHM
COc1ccc(CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c([O-])c1	ZINC000045324298	563130930	/nfs/dbraw/zinc/13/09/30/563130930.db2.gz	JAQOZMBBMRBYSF-UHFFFAOYSA-N	-1	3	432.564	4.325	1	10		IICFHM
CC(C)=CCc1c2c(c3c(c1[O-])C(=O)C[C@@H](c1ccc(O)c(O)c1)O3)C[C@@H](C(C)(C)O)O2	ZINC000038991931	291379288	/nfs/dbraw/zinc/37/92/88/291379288.db2.gz	FMVFFMVMWVSZRC-PMACEKPBSA-N	-1	3	440.492	4.093	1	10	biogenic,in-vitro	IICFHM
[O-]c1ccc(Cl)cc1C1=Nn2c(COc3ccc4c(c3)CCCC4)nnc2SC1	ZINC000006041127	562946093	/nfs/dbraw/zinc/94/60/93/562946093.db2.gz	NHCROEAXFXFFMC-UHFFFAOYSA-N	-1	3	426.929	4.453	1	10		IICFHM
CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1[O-])C[C@H](C(C)(C)O)O2	ZINC000014695767	563014782	/nfs/dbraw/zinc/01/47/82/563014782.db2.gz	YOKJEIDBLPWOSL-LJQANCHMSA-N	-1	3	438.476	4.160	1	10	in-vitro	IICFHM
COc1ccc(NC(=S)N2N=C(c3ccc(O)cc3[O-])C[C@H]2c2ccc(O)cc2)cc1	ZINC000029044411	563072457	/nfs/dbraw/zinc/07/24/57/563072457.db2.gz	FFTLDDJXCOXDAJ-NRFANRHFSA-N	-1	3	435.505	4.360	1	10		IICFHM
O=c1oc(-c2ccc(C(F)(F)F)cc2-n2ccnc2)nn1Cc1cc(Cl)ccc1[O-]	ZINC000035242381	563089565	/nfs/dbraw/zinc/08/95/65/563089565.db2.gz	WABFQTRUZJUTES-UHFFFAOYSA-N	-1	3	436.777	4.115	1	10		IICFHM
COc1ccc(N2CCN[C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2cccs2)cc1	ZINC000095598594	563192198	/nfs/dbraw/zinc/19/21/98/563192198.db2.gz	VDPOPYFAETYXQK-INIZCTEOSA-N	-1	3	443.594	4.023	1	10		IICFHM
CC(C)n1cnc2c1nc(NC1CCC(O)CC1)nc2NCc1cc(Cl)ccc1[O-]	ZINC000095603478	563193491	/nfs/dbraw/zinc/19/34/91/563193491.db2.gz	CKBQQVRNWKMAPJ-UHFFFAOYSA-N	-1	3	430.940	4.094	1	10		IICFHM
COc1ccccc1NC(=S)N1N=C(c2ccc(O)cc2[O-])C[C@@H]1c1ccc(O)cc1	ZINC000040394596	563100484	/nfs/dbraw/zinc/10/04/84/563100484.db2.gz	CHTBUJDZXVYAAY-HXUWFJFHSA-N	-1	3	435.505	4.360	1	10		IICFHM
COc1ccc(-n2c3ccc([O-])c(CN(C)C)c3c3c2C(=O)c2ccccc2C3=O)cc1	ZINC000001663332	562924403	/nfs/dbraw/zinc/92/44/03/562924403.db2.gz	ZZYHQOMQXQFRSH-UHFFFAOYSA-N	-1	3	426.472	4.182	1	10		IICFHM
CC(C)=CCc1c2c(c3c(c1[O-])C(=O)C[C@@H](c1ccc(O)c(O)c1)O3)C[C@H](C(C)(C)O)O2	ZINC000038991932	291379297	/nfs/dbraw/zinc/37/92/97/291379297.db2.gz	FMVFFMVMWVSZRC-VQTJNVASSA-N	-1	3	440.492	4.093	1	10	biogenic,in-vitro	IICFHM
COc1ccc([C@@H]2NC(c3ccc4c(c3)OCO4)=C[C@@H](c3ccccc3[O-])N2)cc1OC	ZINC000002934292	562930786	/nfs/dbraw/zinc/93/07/86/562930786.db2.gz	FMWRDRMIUJQLSK-UQBPGWFLSA-N	-1	3	432.476	4.112	1	10		IICFHM
COc1cc([C@@H]2CC(c3ccc(O)cc3[O-])=NN2C(=S)Nc2ccccc2)ccc1O	ZINC000029044224	563072418	/nfs/dbraw/zinc/07/24/18/563072418.db2.gz	ZPMBKMQFORSZLP-IBGZPJMESA-N	-1	3	435.505	4.360	1	10		IICFHM
COc1cc([C@H]2CC(c3ccc(O)cc3[O-])=NN2C(=S)Nc2ccccc2)ccc1O	ZINC000040394864	563100581	/nfs/dbraw/zinc/10/05/81/563100581.db2.gz	ZPMBKMQFORSZLP-LJQANCHMSA-N	-1	3	435.505	4.360	1	10		IICFHM
Nc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cc1	ZINC000096271189	563196728	/nfs/dbraw/zinc/19/67/28/563196728.db2.gz	IKUBVDMXSRATRQ-UHFFFAOYSA-N	-1	3	440.569	4.160	1	10		IICFHM
O=S(=O)([N-]c1ccc(O)c(CO)c1)c1ccc(-c2ccc(Br)cc2)cc1	ZINC000095585730	563188931	/nfs/dbraw/zinc/18/89/31/563188931.db2.gz	VZOFZPIDNPTBKA-UHFFFAOYSA-N	-1	3	434.311	4.115	1	10		IICFHM
COc1ccc(N2CCN[C@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2cccs2)cc1	ZINC000095598574	563192153	/nfs/dbraw/zinc/19/21/53/563192153.db2.gz	VDPOPYFAETYXQK-MRXNPFEDSA-N	-1	3	443.594	4.023	1	10		IICFHM
COc1ccc(NC(=S)N2N=C(c3ccc(O)cc3[O-])C[C@@H]2c2ccc(O)cc2)cc1	ZINC000040914056	563111166	/nfs/dbraw/zinc/11/11/66/563111166.db2.gz	FFTLDDJXCOXDAJ-OAQYLSRUSA-N	-1	3	435.505	4.360	1	10		IICFHM
O=C(COc1cccnc1)N[C@H](c1cccc(F)c1)c1cc(Cl)c2cccnc2c1[O-]	ZINC000040933760	563112313	/nfs/dbraw/zinc/11/23/13/563112313.db2.gz	VVEUHZMRADBOCX-OAQYLSRUSA-N	-1	3	437.858	4.413	1	10		IICFHM
Cc1cc([C@@H](NC(=O)COc2ccccc2)c2cccc([N+](=O)[O-])c2)c([O-])c2ncccc12	ZINC000040918416	563111789	/nfs/dbraw/zinc/11/17/89/563111789.db2.gz	JSDDRNJWKMWYJP-QHCPKHFHSA-N	-1	3	443.459	4.442	1	10		IICFHM
COc1ccc([C@H]2NC(c3ccc4c(c3)OCO4)=C[C@@H](c3ccccc3[O-])N2)cc1OC	ZINC000002934295	562930784	/nfs/dbraw/zinc/93/07/84/562930784.db2.gz	FMWRDRMIUJQLSK-DFBJGRDBSA-N	-1	3	432.476	4.112	1	10		IICFHM
COc1ccc([C@@H](NC(=O)COc2cccnc2)c2cc(Cl)c3cccnc3c2[O-])cc1	ZINC000040891739	563109909	/nfs/dbraw/zinc/10/99/09/563109909.db2.gz	VFNLOGJXHYZRPQ-JOCHJYFZSA-N	-1	3	449.894	4.282	1	10		IICFHM
O=c1oc(-c2ccc(-n3ccnc3)c(C(F)(F)F)c2)nn1Cc1cc(Cl)ccc1[O-]	ZINC000028603966	563059640	/nfs/dbraw/zinc/05/96/40/563059640.db2.gz	PLLBMGUUHCVCFL-UHFFFAOYSA-N	-1	3	436.777	4.115	1	10		IICFHM
COc1ccc([C@H]2NC(c3ccc4c(c3)OCO4)=C[C@H](c3ccccc3[O-])N2)cc1OC	ZINC000002934291	562930702	/nfs/dbraw/zinc/93/07/02/562930702.db2.gz	FMWRDRMIUJQLSK-CLOONOSVSA-N	-1	3	432.476	4.112	1	10		IICFHM
CCN(C)c1cc([O-])c(Cn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1Cl	ZINC000035242433	563089547	/nfs/dbraw/zinc/08/95/47/563089547.db2.gz	OLPHYDUFRFPDGS-UHFFFAOYSA-N	-1	3	427.810	4.386	1	10		IICFHM
CC(C)=CCc1c2c(c([O-])c3c1O[C@H](c1ccc(O)c(O)c1)CC3=O)C[C@@H](C(C)(C)O)O2	ZINC000034706363	291379293	/nfs/dbraw/zinc/37/92/93/291379293.db2.gz	GHPCQDAMKFOYPM-PMACEKPBSA-N	-1	3	440.492	4.093	1	10	biogenic,in-vitro	IICFHM
COc1cc(OC)c(C(=O)c2ccccc2Br)c([O-])c1CN1CCCCC1	ZINC000049072317	563137889	/nfs/dbraw/zinc/13/78/89/563137889.db2.gz	FNSSMPKCQXYKTF-UHFFFAOYSA-N	-1	3	434.330	4.389	1	10		IICFHM
COc1ccccc1NC(=S)N1N=C(c2ccc(O)cc2[O-])C[C@H]1c1ccc(O)cc1	ZINC000029044408	563072445	/nfs/dbraw/zinc/07/24/45/563072445.db2.gz	CHTBUJDZXVYAAY-FQEVSTJZSA-N	-1	3	435.505	4.360	1	10		IICFHM