smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCn1nc(C(=O)[O-])c2c1CC[C@H](NCc1nnc3n1CCC3)C2	ZINC000067855901	202346258	/nfs/dbraw/zinc/34/62/58/202346258.db2.gz	CKPVMDUAFKMMDS-NSHDSACASA-N	-1	1	342.403	0.952	50	30		ECEAMM
C=CCN1C[C@@]2(C(=O)[O-])CN(Cc3csc(NC)n3)C[C@H]2C1=O	ZINC000077472230	436238941	/nfs/dbraw/zinc/23/89/41/436238941.db2.gz	WLJUXPGJKNSCPL-NHYWBVRUSA-N	-1	1	336.417	0.716	50	30		ECEAMM
CN1CCN(CCn2cc(C#N)c(=O)[n-]c2=O)[C@@H](c2ccccc2)C1	ZINC000106114289	290044777	/nfs/dbraw/zinc/04/47/77/290044777.db2.gz	WBTUVMQKPLFUJG-MRXNPFEDSA-N	-1	1	339.399	0.397	50	30		ECEAMM
C=CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)o2)C(=O)[N-]C1=S	ZINC000004526028	210213321	/nfs/dbraw/zinc/21/33/21/210213321.db2.gz	SBXLJMZGFABDDD-BENRWUELSA-N	-1	1	347.396	0.929	50	30		ECEAMM
C=CCN1C(=O)NC(=O)/C(=C/c2cccc(OCC(=O)[O-])c2)C1=O	ZINC000012343717	211353350	/nfs/dbraw/zinc/35/33/50/211353350.db2.gz	HRRHSCRIUQRBNP-WQLSENKSSA-N	-1	1	330.296	0.798	50	30		ECEAMM
COCc1nc([C@H]2C[C@@H](NC(=O)c3cc(C#N)cn3C)C2)cc(=O)[n-]1	ZINC000219006114	241360357	/nfs/dbraw/zinc/36/03/57/241360357.db2.gz	AIFGEAZHIQLMGH-HAQNSBGRSA-N	-1	1	341.371	0.802	50	30		ECEAMM
C=CCN1C(=O)NC(=O)/C(=C\c2cccc(OCC(=O)[O-])c2)C1=O	ZINC000002121707	435965624	/nfs/dbraw/zinc/96/56/24/435965624.db2.gz	HRRHSCRIUQRBNP-XYOKQWHBSA-N	-1	1	330.296	0.798	50	30		ECEAMM
O=C(NC[C@@H](O)CS(=O)(=O)c1cccs1)c1ncccc1[O-]	ZINC000330033373	437446668	/nfs/dbraw/zinc/44/66/68/437446668.db2.gz	ZQZCOUFDKAEXRZ-SECBINFHSA-N	-1	1	342.398	0.988	50	30		ECEAMM
C/C(=N\N=C1/NC(=O)C(CC(=O)[O-])S1)c1ccc([N+](=O)[O-])o1	ZINC000018190279	436105622	/nfs/dbraw/zinc/10/56/22/436105622.db2.gz	ILJNQFYLLODJNJ-MOLHFAFQSA-N	-1	1	326.290	0.974	50	30		ECEAMM
COC(=O)c1nc(NC(=O)[C@H]2CCCN(c3cnccn3)C2)n[n-]1	ZINC000044911007	436352294	/nfs/dbraw/zinc/35/22/94/436352294.db2.gz	ZJANSAHABSUPIX-VIFPVBQESA-N	-1	1	331.336	0.886	50	30		ECEAMM
COC(=O)c1n[n-]c(NC(=O)[C@H]2CCCN(c3cnccn3)C2)n1	ZINC000044911007	436352296	/nfs/dbraw/zinc/35/22/96/436352296.db2.gz	ZJANSAHABSUPIX-VIFPVBQESA-N	-1	1	331.336	0.886	50	30		ECEAMM
COc1cc([N+](=O)[O-])cc(C=Nn2c(=O)c(C)n[nH]c2=S)c1[O-]	ZINC000334159318	437297362	/nfs/dbraw/zinc/29/73/62/437297362.db2.gz	GRMSUBUJRBMRLW-UHFFFAOYSA-N	-1	1	337.317	0.740	50	30		ECEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN[C@@H](c3ccc(O)cc3)C2)c1=O	ZINC000101239053	219119650	/nfs/dbraw/zinc/11/96/50/219119650.db2.gz	TTWHBZLZFILLDY-LLVKDONJSA-N	-1	1	328.328	0.573	50	30		ECEAMM
C=CCNC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2[O-])CC1	ZINC000057605276	258014558	/nfs/dbraw/zinc/01/45/58/258014558.db2.gz	DUZZGUZMDXWAMS-UHFFFAOYSA-N	-1	1	339.417	0.903	50	30		ECEAMM
C/C(=N\N=C1/NC(=O)C(CC(=O)[O-])S1)c1ccc([N+](=O)[O-])o1	ZINC000018190282	436105744	/nfs/dbraw/zinc/10/57/44/436105744.db2.gz	ILJNQFYLLODJNJ-PBUYIFKYSA-N	-1	1	326.290	0.974	50	30		ECEAMM
N#CCc1cccc(C(=O)NCCS(=O)(=O)[N-]c2ccccn2)c1	ZINC000096405476	436533118	/nfs/dbraw/zinc/53/31/18/436533118.db2.gz	KMRIWACKVSMQTA-UHFFFAOYSA-N	-1	1	344.396	1.319	50	30		ECEAMM
C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N(C)C)cc2[O-])C1=O	ZINC000096517642	436533932	/nfs/dbraw/zinc/53/39/32/436533932.db2.gz	GHAJZQFAPMJIII-UHFFFAOYSA-N	-1	1	339.373	0.597	50	30		ECEAMM
Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)ON1C(=O)CCC1=O	ZINC000000395651	435951233	/nfs/dbraw/zinc/95/12/33/435951233.db2.gz	VODLZKHEKKGCBG-UHFFFAOYSA-N	-1	1	331.280	0.957	50	30		ECEAMM
N#Cc1ccc(-n2c(O)c3[n-][nH]c(C(=O)c4cnccn4)c-3c2=O)cc1	ZINC000018124993	436101786	/nfs/dbraw/zinc/10/17/86/436101786.db2.gz	BYHZHBASVVATNA-GXTWGEPZSA-N	-1	1	346.306	0.048	50	30		ECEAMM
COCc1nc([C@H]2C[C@H](NC(=O)c3cc(C#N)cn3C)C2)cc(=O)[n-]1	ZINC000223116606	436705540	/nfs/dbraw/zinc/70/55/40/436705540.db2.gz	AIFGEAZHIQLMGH-TXEJJXNPSA-N	-1	1	341.371	0.802	50	30		ECEAMM
C=CCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)C(=O)[N-]C1=S	ZINC000000860227	435958111	/nfs/dbraw/zinc/95/81/11/435958111.db2.gz	BDGLADNPIQRJKM-XYOKQWHBSA-N	-1	1	345.380	0.363	50	30		ECEAMM
CC(=NN=C1NC(=O)C(CC(=O)[O-])S1)c1ccc([N+](=O)[O-])o1	ZINC000252611579	436837400	/nfs/dbraw/zinc/83/74/00/436837400.db2.gz	ILJNQFYLLODJNJ-SSDOTTSWSA-N	-1	1	326.290	0.974	50	30		ECEAMM
CC(C)(O)C#Cc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)[O-])o1	ZINC000952973738	612139065	/nfs/dbraw/zinc/13/90/65/612139065.db2.gz	HRQUZMJFWNLHNS-LBPRGKRZSA-N	-1	1	331.328	0.551	50	30		ECEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN[C@@H](c3ccc(OC)cc3)C2)c1=O	ZINC000101761772	219162615	/nfs/dbraw/zinc/16/26/15/219162615.db2.gz	DPKQAPPRVRARAP-GFCCVEGCSA-N	-1	1	342.355	0.876	50	30		ECEAMM
N#CCN1CCC(CNC(=O)c2nc3ccccc3c(=O)[n-]2)CC1	ZINC000079108948	436288944	/nfs/dbraw/zinc/28/89/44/436288944.db2.gz	LWEVUJXNGQZRIP-UHFFFAOYSA-N	-1	1	325.372	0.888	50	30		ECEAMM
COC(=O)c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000006579868	435999988	/nfs/dbraw/zinc/99/99/88/435999988.db2.gz	YGLUUNWPUONBHZ-MIJYTDESSA-N	-1	1	335.341	0.869	50	30		ECEAMM
C[C@H](NC(=O)c1ccc(C#CC(C)(C)O)o1)c1nc(CC(=O)[O-])n[nH]1	ZINC000952963287	612138524	/nfs/dbraw/zinc/13/85/24/612138524.db2.gz	JMZDINQPKQBRSB-VIFPVBQESA-N	-1	1	346.343	0.638	50	30		ECEAMM
C[C@H](NC(=O)c1ccc(C#CC(C)(C)O)o1)c1nnc(CC(=O)[O-])[nH]1	ZINC000952963287	612138525	/nfs/dbraw/zinc/13/85/25/612138525.db2.gz	JMZDINQPKQBRSB-VIFPVBQESA-N	-1	1	346.343	0.638	50	30		ECEAMM
COc1nc(C)nc(N(C)C(=O)[N-]S(=O)(=O)N2CCCCC2)n1	ZINC000022779301	735343264	/nfs/dbraw/zinc/34/32/64/735343264.db2.gz	BPJUQSYMVFRRJF-UHFFFAOYSA-N	-1	1	344.397	0.270	50	30		ECEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN[C@@H](c3ccccc3OC)C2)c1=O	ZINC000101761856	219163071	/nfs/dbraw/zinc/16/30/71/219163071.db2.gz	VMBBCMLMRFWLPX-LLVKDONJSA-N	-1	1	342.355	0.876	50	30		ECEAMM
COC(=O)c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000004801998	435981221	/nfs/dbraw/zinc/98/12/21/435981221.db2.gz	YGLUUNWPUONBHZ-XVBMGZJVSA-N	-1	1	335.341	0.869	50	30		ECEAMM
CCOC(=O)c1c[n-]c(NC(=O)[C@H]2CC(=O)N(c3cn[nH]c3)C2)n1	ZINC000328591473	437237660	/nfs/dbraw/zinc/23/76/60/437237660.db2.gz	HIUNZUZVVQPGTB-QMMMGPOBSA-N	-1	1	332.320	0.951	50	30		ECEAMM
C=CCN(CC=C)C(=O)CSc1nc(CC(=O)OC)cc(=O)[n-]1	ZINC000005117472	210393595	/nfs/dbraw/zinc/39/35/95/210393595.db2.gz	ZHVGQDISQOQBQH-UHFFFAOYSA-N	-1	1	337.401	0.778	50	30		ECEAMM
N#Cc1ccc(S(=O)(=O)Nc2ccc(-n3nn[n-]c3=O)cc2)cn1	ZINC000253428442	436845616	/nfs/dbraw/zinc/84/56/16/436845616.db2.gz	QENYOLWCXQMWAK-UHFFFAOYSA-N	-1	1	343.328	0.023	50	30		ECEAMM
CC(=NN=C1NC(=O)C(CC(=O)[O-])S1)c1ccc([N+](=O)[O-])o1	ZINC000252611580	436837878	/nfs/dbraw/zinc/83/78/78/436837878.db2.gz	ILJNQFYLLODJNJ-ZETCQYMHSA-N	-1	1	326.290	0.974	50	30		ECEAMM
COC(=O)c1nc(NC(=O)[C@@H]2CCCN(c3cnccn3)C2)n[n-]1	ZINC000044911004	436352388	/nfs/dbraw/zinc/35/23/88/436352388.db2.gz	ZJANSAHABSUPIX-SECBINFHSA-N	-1	1	331.336	0.886	50	30		ECEAMM
COC(=O)c1n[n-]c(NC(=O)[C@@H]2CCCN(c3cnccn3)C2)n1	ZINC000044911004	436352390	/nfs/dbraw/zinc/35/23/90/436352390.db2.gz	ZJANSAHABSUPIX-SECBINFHSA-N	-1	1	331.336	0.886	50	30		ECEAMM
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)[O-])cc2)C1=O	ZINC000002288388	435966066	/nfs/dbraw/zinc/96/60/66/435966066.db2.gz	OLTQWBVZYDRMNI-XYOKQWHBSA-N	-1	1	330.296	0.798	50	30		ECEAMM
CN1CCN(CCn2cc(C#N)c(=O)[n-]c2=O)[C@H](c2ccccc2)C1	ZINC000048279970	436446201	/nfs/dbraw/zinc/44/62/01/436446201.db2.gz	WBTUVMQKPLFUJG-INIZCTEOSA-N	-1	1	339.399	0.809	50	30		ECEAMM
C=CCn1c(SCC(=O)N2CCOCC2)nc([O-])c(CC)c1=O	ZINC000000271982	435951296	/nfs/dbraw/zinc/95/12/96/435951296.db2.gz	SSFQUOUSHLULPN-UHFFFAOYSA-N	-1	1	339.417	0.648	50	30		ECEAMM
O=C(NC[C@H](O)CS(=O)(=O)c1cccs1)c1ncccc1[O-]	ZINC000330033379	437447829	/nfs/dbraw/zinc/44/78/29/437447829.db2.gz	ZQZCOUFDKAEXRZ-VIFPVBQESA-N	-1	1	342.398	0.988	50	30		ECEAMM
N#Cc1ccc(-n2c(O)c3[n-][nH]c(C(=O)c4cnccn4)c-3c2=O)cc1	ZINC000100671216	219104198	/nfs/dbraw/zinc/10/41/98/219104198.db2.gz	BYHZHBASVVATNA-OCCSQVGLSA-N	-1	1	346.306	0.048	50	30		ECEAMM
Cn1c(=O)c(C#N)c(NCCc2n[n-]c(=S)n2C2CC2)n(C)c1=O	ZINC000069617687	435951054	/nfs/dbraw/zinc/95/10/54/435951054.db2.gz	LXAALQFVWHEXNP-UHFFFAOYSA-N	-1	1	347.404	0.199	50	30		ECEAMM
C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](NCc1nnc3n1CCC3)C2	ZINC000067855899	215233854	/nfs/dbraw/zinc/23/38/54/215233854.db2.gz	CKPVMDUAFKMMDS-LLVKDONJSA-N	-1	1	342.403	0.952	50	30		ECEAMM
Cc1[n-][nH]c(=O)c1CC(=O)N1CCN(c2cccc(C#N)c2)C(=O)C1	ZINC000077539982	436243213	/nfs/dbraw/zinc/24/32/13/436243213.db2.gz	XYVLMLISEPGEQP-UHFFFAOYSA-N	-1	1	339.355	0.713	50	30		ECEAMM
N#Cc1cnc(N2CCN(Cc3ccccc3C(=O)[O-])CC2)nc1N	ZINC000065374119	436656016	/nfs/dbraw/zinc/65/60/16/436656016.db2.gz	JJBQBRGGTAFXTD-UHFFFAOYSA-N	-1	1	338.371	0.951	50	30		ECEAMM
CCOC(=O)c1c[n-]c(NC(=O)[C@@H]2CC(=O)N(c3cn[nH]c3)C2)n1	ZINC000328591472	437237798	/nfs/dbraw/zinc/23/77/98/437237798.db2.gz	HIUNZUZVVQPGTB-MRVPVSSYSA-N	-1	1	332.320	0.951	50	30		ECEAMM
C#CCOc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC	ZINC000004723735	210260173	/nfs/dbraw/zinc/26/01/73/210260173.db2.gz	JYIRBIRGMIAISZ-DHZHZOJOSA-N	-1	1	330.365	0.964	50	30		ECEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN[C@H](c3ccc(O)cc3)C2)c1=O	ZINC000101239051	219120104	/nfs/dbraw/zinc/12/01/04/219120104.db2.gz	TTWHBZLZFILLDY-NSHDSACASA-N	-1	1	328.328	0.573	50	30		ECEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN[C@H](c3ccccc3OC)C2)c1=O	ZINC000101761852	219162669	/nfs/dbraw/zinc/16/26/69/219162669.db2.gz	VMBBCMLMRFWLPX-NSHDSACASA-N	-1	1	342.355	0.876	50	30		ECEAMM
CCOc1cc(C=NNc2nnc(C)c(=O)[n-]2)cc([N+](=O)[O-])c1O	ZINC000008717597	520643610	/nfs/dbraw/zinc/64/36/10/520643610.db2.gz	GYLYXNSBRBETAL-MKMNVTDBSA-N	-1	1	334.292	0.932	50	30		ECEAMM
Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)ON1C(=O)CCC1=O	ZINC000097957226	219064762	/nfs/dbraw/zinc/06/47/62/219064762.db2.gz	LNNGKBDRUFIOLV-UHFFFAOYSA-N	-1	1	347.279	0.662	50	30		ECEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN[C@H](c3ccc(OC)cc3)C2)c1=O	ZINC000101761769	219163246	/nfs/dbraw/zinc/16/32/46/219163246.db2.gz	DPKQAPPRVRARAP-LBPRGKRZSA-N	-1	1	342.355	0.876	50	30		ECEAMM
O=C1Nc2ccccc2NC12C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C2[N+](=O)[O-]	ZINC000033354445	436253288	/nfs/dbraw/zinc/25/32/88/436253288.db2.gz	UGJAIERXVMDHOJ-UHFFFAOYSA-N	-1	1	347.243	0.465	50	30		ECEAMM
CCOC(=O)c1[n-]cnc1N=C1SC(=CC(=O)OC)C(=O)N1C	ZINC000004817892	210285706	/nfs/dbraw/zinc/28/57/06/210285706.db2.gz	KXCWJECUYIERIJ-VSPHPNGLSA-N	-1	1	338.345	0.836	50	30		ECEAMM
N#Cc1ccc(-n2c(O)c3[n-][nH]c(C(=O)c4cnccn4)c-3c2=O)cc1	ZINC000101363284	436548655	/nfs/dbraw/zinc/54/86/55/436548655.db2.gz	BYHZHBASVVATNA-JSGCOSHPSA-N	-1	1	346.306	0.048	50	30		ECEAMM
N#Cc1ccc(-n2c(O)c3[n-][nH]c(C(=O)c4cnccn4)c-3c2=O)cc1	ZINC000016037367	436086191	/nfs/dbraw/zinc/08/61/91/436086191.db2.gz	BYHZHBASVVATNA-TZMCWYRMSA-N	-1	1	346.306	0.048	50	30		ECEAMM
CC(C)c1n[n-]c(=S)n1CCNc1c(C#N)c(=O)n(C)c(=O)n1C	ZINC000071922344	436030619	/nfs/dbraw/zinc/03/06/19/436030619.db2.gz	PTCDSBQNGUNCNG-UHFFFAOYSA-N	-1	1	349.420	0.445	50	30		ECEAMM
N#CCCN(C(=O)CCC(=O)NN1CC(=O)[N-]C1=O)c1ccccc1	ZINC000065523548	436666038	/nfs/dbraw/zinc/66/60/38/436666038.db2.gz	BQGYPBQMPAZNQY-UHFFFAOYSA-N	-1	1	343.343	0.296	50	30		ECEAMM
N#CCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000005602110	435991697	/nfs/dbraw/zinc/99/16/97/435991697.db2.gz	KUOVVFZRWSRMNA-UHFFFAOYSA-N	-1	1	325.346	0.265	50	30		ECEAMM
C[C@@H](NC(=O)c1ccc(C#CC(C)(C)O)o1)c1nc(CC(=O)[O-])n[nH]1	ZINC000952963281	612138594	/nfs/dbraw/zinc/13/85/94/612138594.db2.gz	JMZDINQPKQBRSB-SECBINFHSA-N	-1	1	346.343	0.638	50	30		ECEAMM
C[C@@H](NC(=O)c1ccc(C#CC(C)(C)O)o1)c1nnc(CC(=O)[O-])[nH]1	ZINC000952963281	612138596	/nfs/dbraw/zinc/13/85/96/612138596.db2.gz	JMZDINQPKQBRSB-SECBINFHSA-N	-1	1	346.343	0.638	50	30		ECEAMM
C=CCN1C(=O)NC(=O)/C(=C\c2ccccc2OCC(=O)[O-])C1=O	ZINC000002285453	746915024	/nfs/dbraw/zinc/91/50/24/746915024.db2.gz	JOTRZFUMEOAOMU-DHZHZOJOSA-N	-1	1	330.296	0.798	50	30		ECEAMM