smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])COc1ccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	ZINC000101123423	569588152	/nfs/dbraw/zinc/58/81/52/569588152.db2.gz	PAQNOBCKTTZXQQ-SGTLLEGYSA-N	-2	0	437.477	3.598	50	30		IHEARL
O=C([O-])c1cccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c1	ZINC000018115151	556684190	/nfs/dbraw/zinc/68/41/90/556684190.db2.gz	WPNJRXRXHYBARM-HIXSDJFHSA-N	-2	0	429.392	3.512	50	30		IHEARL
C=CCc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(OC)c1OCc1ccccc1	ZINC000009010328	568817487	/nfs/dbraw/zinc/81/74/87/568817487.db2.gz	VZYRYUNATSMSCB-ZHACJKMWSA-N	-2	0	435.436	3.870	50	30		IHEARL
Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(C(=O)[O-])c(O)c1	ZINC000012285360	520898855	/nfs/dbraw/zinc/89/88/55/520898855.db2.gz	HVYDODISILMABT-MOHJPFBDSA-N	-2	0	435.465	3.713	50	30		IHEARL
O=C([O-])c1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1	ZINC000016677197	556622389	/nfs/dbraw/zinc/62/23/89/556622389.db2.gz	SJELWFJXWSZHDS-GFMRDNFCSA-N	-2	0	429.392	3.512	50	30		IHEARL
O=C([O-])c1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1	ZINC000101461247	557285060	/nfs/dbraw/zinc/28/50/60/557285060.db2.gz	YSABHOOPZGMDPQ-HIXSDJFHSA-N	-2	0	429.392	3.512	50	30		IHEARL
CN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)S/C1=N/c1ccc(Cl)c(C(=O)[O-])c1	ZINC000100260924	557396759	/nfs/dbraw/zinc/39/67/59/557396759.db2.gz	PNMNXDVGNAKRCN-XYKKRWIWSA-N	-2	0	433.829	3.886	50	30		IHEARL
N=C1O[C@H](c2ccco2)C(NNc2ccc(C(=O)[O-])cc2)=C1N=Nc1ccc(C(=O)[O-])cc1	ZINC000025585406	557217701	/nfs/dbraw/zinc/21/77/01/557217701.db2.gz	SQWRMBBDXNYSNS-XOEOGKNYSA-N	-2	0	447.407	3.661	50	30		IHEARL
N#CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[n-]1	ZINC000016275471	556596332	/nfs/dbraw/zinc/59/63/32/556596332.db2.gz	ZZBOGZLYKYBRJV-DAFODLJHSA-N	-2	0	448.479	3.924	50	30		IHEARL
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(C(=O)[O-])cc4)c3=O)n2)cc1	ZINC000100507589	557411717	/nfs/dbraw/zinc/41/17/17/557411717.db2.gz	KBUZPIMNBCSURI-HKOYGPOVSA-N	-2	0	435.465	3.708	50	30		IHEARL
O=C([O-])c1ccccc1N=NC(N=Nc1cc(S(=O)(=O)[O-])ccc1[O-])c1ccccc1	ZINC000100061230	557239207	/nfs/dbraw/zinc/23/92/07/557239207.db2.gz	VSSGEDASAZNGHS-IEDQNEBGSA-N	-3	0	440.437	3.895	50	30		IHEARL
O=C([O-])c1ccccc1N=NC(N=Nc1cc(S(=O)(=O)[O-])ccc1[O-])c1ccccc1	ZINC000005226294	556038410	/nfs/dbraw/zinc/03/84/10/556038410.db2.gz	VSSGEDASAZNGHS-MTCNYLKESA-N	-3	0	440.437	3.895	50	30		IHEARL
O=C(/C=C/c1ccc(Br)cc1)c1c([O-])nc([O-])n(CCc2ccccc2)c1=O	ZINC000009347770	569524328	/nfs/dbraw/zinc/52/43/28/569524328.db2.gz	CTJZBBXBVMCPHE-DHZHZOJOSA-N	-2	0	441.281	3.556	50	30		IHEARL
O=C([O-])c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102521724	557352662	/nfs/dbraw/zinc/35/26/62/557352662.db2.gz	KHWUBNBUBRSYAO-NHFXJNLRSA-N	-2	0	444.399	3.919	50	30		IHEARL
Cc1c(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)c2ccccc2n1Cc1ccccc1C#N	ZINC000009235475	569294624	/nfs/dbraw/zinc/29/46/24/569294624.db2.gz	JNFCXGWGGZTRMA-ZHACJKMWSA-N	-2	0	427.420	3.737	50	30		IHEARL
[O-]C(COc1ccc(C([O-])(C(F)(F)F)C(F)(F)F)o1)(C(F)(F)F)C(F)(F)F	ZINC000008397433	569463261	/nfs/dbraw/zinc/46/32/61/569463261.db2.gz	DDSUUHGMLNNNIR-UHFFFAOYSA-N	-2	0	430.141	3.826	50	30		IHEARL
COc1cc([C@@H]2[N-]c3nonc3N=C3CC(C)(C)CC(=O)C32)cc(Br)c1[O-]	ZINC000021147001	522931779	/nfs/dbraw/zinc/93/17/79/522931779.db2.gz	HYSINCNVHPOXIL-AWEZNQCLSA-N	-2	0	435.278	3.768	50	30		IHEARL
O=C([O-])c1ccccc1N=NC(N=Nc1cc(S(=O)(=O)[O-])ccc1[O-])c1ccccc1	ZINC000016892337	556648137	/nfs/dbraw/zinc/64/81/37/556648137.db2.gz	OWQUYBAASOSGNO-RTSOKIIDSA-N	-3	0	440.437	3.895	50	30		IHEARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1NN=C1C=CC=C(c2cccc(C(=O)[O-])c2)C1=O	ZINC000030690955	569446540	/nfs/dbraw/zinc/44/65/40/569446540.db2.gz	TYEXNVNUZXJNBN-YYADALCUSA-N	-2	0	442.475	3.779	50	30	in-vitro	IHEARL
O=C([O-])c1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1	ZINC000252640247	569208487	/nfs/dbraw/zinc/20/84/87/569208487.db2.gz	YSABHOOPZGMDPQ-UHFFFAOYSA-N	-2	0	429.392	3.512	50	30		IHEARL
O=C([O-])c1cccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c1	ZINC000012275792	526390567	/nfs/dbraw/zinc/39/05/67/526390567.db2.gz	WPNJRXRXHYBARM-GFMRDNFCSA-N	-2	0	429.392	3.512	50	30		IHEARL
Cn1cc(S(=O)(=O)[N-]c2ccc([C@H](C#N)c3ccccc3)c(Cl)c2)cc1C(=O)[O-]	ZINC000012885574	527292153	/nfs/dbraw/zinc/29/21/53/527292153.db2.gz	AEEKTVYGZHNVQU-QGZVFWFLSA-N	-2	0	429.885	3.833	50	30		IHEARL
[O-]C(c1cc(C([O-])(C(F)(F)F)C(F)(F)F)c(O)cc1O)(C(F)(F)F)C(F)(F)F	ZINC000098003740	557012514	/nfs/dbraw/zinc/01/25/14/557012514.db2.gz	TXFXXEJWUDKWKN-UHFFFAOYSA-N	-2	0	442.152	3.722	50	30		IHEARL
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cccc(C(=O)[O-])c4)c3=O)n2)cc1	ZINC000100507587	523164349	/nfs/dbraw/zinc/16/43/49/523164349.db2.gz	JVFXCWDKQYFIHF-HKOYGPOVSA-N	-2	0	435.465	3.708	50	30		IHEARL
O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-]	ZINC000095681893	527550145	/nfs/dbraw/zinc/55/01/45/527550145.db2.gz	WRYSWXOLGMKBKW-UHFFFAOYSA-N	-2	0	440.083	3.603	50	30		IHEARL
CN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1ccc(Cl)c(C(=O)[O-])c1	ZINC000252624415	569202813	/nfs/dbraw/zinc/20/28/13/569202813.db2.gz	PNMNXDVGNAKRCN-WFIFIHKFSA-N	-2	0	433.829	3.886	50	30		IHEARL
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cccc(C(=O)[O-])c4)c3=O)n2)cc1	ZINC000012275718	523165177	/nfs/dbraw/zinc/16/51/77/523165177.db2.gz	JVFXCWDKQYFIHF-MOHJPFBDSA-N	-2	0	435.465	3.708	50	30		IHEARL
O=C([O-])c1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1	ZINC000013574697	526373113	/nfs/dbraw/zinc/37/31/13/526373113.db2.gz	YSABHOOPZGMDPQ-GFMRDNFCSA-N	-2	0	429.392	3.512	50	30		IHEARL
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccccc4C(=O)[O-])c3=O)n2)cc1	ZINC000100507585	557262965	/nfs/dbraw/zinc/26/29/65/557262965.db2.gz	BQBBWPRZPCSJTJ-HKOYGPOVSA-N	-2	0	435.465	3.708	50	30		IHEARL
CN1C(=O)/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1ccc(Cl)c(C(=O)[O-])c1	ZINC000252624414	568902873	/nfs/dbraw/zinc/90/28/73/568902873.db2.gz	PNMNXDVGNAKRCN-PGQNSHDUSA-N	-2	0	433.829	3.886	50	30		IHEARL
O=C([O-])c1ccccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccc([N+](=O)[O-])cc1	ZINC000008398119	526396611	/nfs/dbraw/zinc/39/66/11/526396611.db2.gz	RPPSCZDNYOVZFQ-GFMRDNFCSA-N	-2	0	429.392	3.512	50	30		IHEARL
O=C([O-])c1ccccc1N=NC(N=Nc1cc(S(=O)(=O)[O-])ccc1[O-])c1ccccc1	ZINC000004409131	556435087	/nfs/dbraw/zinc/43/50/87/556435087.db2.gz	OWQUYBAASOSGNO-ODHVPASWSA-N	-3	0	440.437	3.895	50	30		IHEARL
N=C1O[C@@H](c2ccco2)C(NNc2ccc(C(=O)[O-])cc2)=C1N=Nc1ccc(C(=O)[O-])cc1	ZINC000025585412	557217585	/nfs/dbraw/zinc/21/75/85/557217585.db2.gz	SQWRMBBDXNYSNS-OYIHSGEPSA-N	-2	0	447.407	3.661	50	30		IHEARL
O=C([O-])c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102521732	557352546	/nfs/dbraw/zinc/35/25/46/557352546.db2.gz	KHWUBNBUBRSYAO-YDJIHCHBSA-N	-2	0	444.399	3.919	50	30		IHEARL
[O-]C(OCc1ccc(C([O-])(C(F)(F)F)C(F)(F)F)o1)(C(F)(F)F)C(F)(F)F	ZINC000100290669	557398248	/nfs/dbraw/zinc/39/82/48/557398248.db2.gz	CKTYUVDYEJBNJT-UHFFFAOYSA-N	-2	0	430.141	3.922	50	30		IHEARL
O=C([O-])c1ccccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccc([N+](=O)[O-])cc1	ZINC000252462337	569184674	/nfs/dbraw/zinc/18/46/74/569184674.db2.gz	RPPSCZDNYOVZFQ-UHFFFAOYSA-N	-2	0	429.392	3.512	50	30		IHEARL
COc1cc([C@H]2[N-]c3nonc3N=C3CC(C)(C)CC(=O)C32)cc(Br)c1[O-]	ZINC000021147004	522966078	/nfs/dbraw/zinc/96/60/78/522966078.db2.gz	HYSINCNVHPOXIL-CQSZACIVSA-N	-2	0	435.278	3.768	50	30		IHEARL
Cn1cc(S(=O)(=O)[N-]c2ccc([C@@H](C#N)c3ccccc3)c(Cl)c2)cc1C(=O)[O-]	ZINC000012885565	527292048	/nfs/dbraw/zinc/29/20/48/527292048.db2.gz	AEEKTVYGZHNVQU-KRWDZBQOSA-N	-2	0	429.885	3.833	50	30		IHEARL
CC1=NC([N-]C(=O)N=S(=O)([O-])c2ccccc2Cl)=NC(=O)C1Oc1ccccc1	ZINC000006077932	568821306	/nfs/dbraw/zinc/82/13/06/568821306.db2.gz	GNCLWIGQWXDKSQ-UHFFFAOYSA-N	-2	0	434.861	3.651	50	30		IHEARL
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccccc4C(=O)[O-])c3=O)n2)cc1	ZINC000100005433	557236881	/nfs/dbraw/zinc/23/68/81/557236881.db2.gz	BQBBWPRZPCSJTJ-MOHJPFBDSA-N	-2	0	435.465	3.708	50	30		IHEARL
COc1cc(C(=O)N[N-]S(=O)(=O)c2cc(Cl)ccc2[O-])ccc1OCCC(C)C	ZINC000328596191	452922833	/nfs/dbraw/zinc/92/28/33/452922833.db2.gz	WNUBHBJRENRATG-UHFFFAOYSA-N	-2	0	442.921	3.677	50	30		IHEARL
O=C([O-])c1ccccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccc([N+](=O)[O-])cc1	ZINC000012376662	526396908	/nfs/dbraw/zinc/39/69/08/526396908.db2.gz	RPPSCZDNYOVZFQ-HIXSDJFHSA-N	-2	0	429.392	3.512	50	30		IHEARL
O=C([O-])c1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1	ZINC000004179762	557532198	/nfs/dbraw/zinc/53/21/98/557532198.db2.gz	SJELWFJXWSZHDS-HIXSDJFHSA-N	-2	0	429.392	3.512	50	30		IHEARL