smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(N)(=O)=O)ccc1-2	ZINC000003109784	206159769	/nfs/dbraw/zinc/15/97/69/206159769.db2.gz	AAUWIESHYVTZBJ-UHFFFAOYSA-N	0	2	353.381	0.188	50	30		FCEALN
CCCCNC(O)=NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1	ZINC000040116194	487812569	/nfs/dbraw/zinc/81/25/69/487812569.db2.gz	UBYWKENEVIYKQK-UHFFFAOYSA-N	0	2	363.461	0.929	50	30		FCEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c1=O	ZINC000101231558	488494425	/nfs/dbraw/zinc/49/44/25/488494425.db2.gz	VENHGZUYBNFIJA-NSHDSACASA-N	0	2	357.326	0.775	50	30		FCEALN
C=CCn1c(=O)[nH]c(=O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c1O	ZINC000101231558	488494428	/nfs/dbraw/zinc/49/44/28/488494428.db2.gz	VENHGZUYBNFIJA-NSHDSACASA-N	0	2	357.326	0.775	50	30		FCEALN
Cc1cc2ncc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)c(=O)n2[nH]1	ZINC000102854847	488498716	/nfs/dbraw/zinc/49/87/16/488498716.db2.gz	KQQRJROGDLLGPW-UHFFFAOYSA-N	0	2	363.381	0.560	50	30		FCEALN
N#C[C@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1ccccc1	ZINC000019819339	132892827	/nfs/dbraw/zinc/89/28/27/132892827.db2.gz	VXLQFDQKJPLBCO-CHWSQXEVSA-N	0	2	351.366	0.830	50	30		FCEALN
N#CC1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1ccccc1	ZINC000019819339	132892829	/nfs/dbraw/zinc/89/28/29/132892829.db2.gz	VXLQFDQKJPLBCO-CHWSQXEVSA-N	0	2	351.366	0.830	50	30		FCEALN
O=C1NC(=O)C(=NNc2ccc([N+](=O)[O-])cc2Br)C(=O)N1	ZINC000006505561	204250910	/nfs/dbraw/zinc/25/09/10/204250910.db2.gz	KUPARBLYPGVVAU-UHFFFAOYSA-N	0	2	356.092	0.491	50	30		FCEALN
CC(C)(C)c1cc(C=[NH+][N-]c2nn[nH]n2)c(O)c(C=[NH+]Nc2nnn[n-]2)c1	ZINC000225439742	518990504	/nfs/dbraw/zinc/99/05/04/518990504.db2.gz	ATXYGHVTOGSZJM-MBGCCUORSA-N	0	2	370.381	0.608	50	30		FCEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c1=O	ZINC000101231565	488494529	/nfs/dbraw/zinc/49/45/29/488494529.db2.gz	NCRYBTXLDNUEKC-LLVKDONJSA-N	0	2	357.326	0.775	50	30		FCEALN
C=CCn1c(=O)[nH]c(=O)c(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c1O	ZINC000101231565	488494530	/nfs/dbraw/zinc/49/45/30/488494530.db2.gz	NCRYBTXLDNUEKC-LLVKDONJSA-N	0	2	357.326	0.775	50	30		FCEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3ccc(O)c(OC)c3)C2)c1=O	ZINC000101761835	488496067	/nfs/dbraw/zinc/49/60/67/488496067.db2.gz	LCTJQCCBYHSZJY-JTQLQIEISA-N	0	2	358.354	0.581	50	30		FCEALN
C=CCn1c(O)c(C2=NN[C@H](c3ccc(O)c(OC)c3)C2)c(=O)[nH]c1=O	ZINC000101761835	488496070	/nfs/dbraw/zinc/49/60/70/488496070.db2.gz	LCTJQCCBYHSZJY-JTQLQIEISA-N	0	2	358.354	0.581	50	30		FCEALN
C#CCNC(=O)CCc1nnc(-c2cc(OC)c(OC)c(OC)c2)[nH]c1=O	ZINC000034767984	518272652	/nfs/dbraw/zinc/27/26/52/518272652.db2.gz	WFJAQAHGNYDXLL-UHFFFAOYSA-N	0	2	372.381	0.952	50	30		FCEALN
O=C1NC(=O)C(=NNc2ccc(I)cc2)C(=O)N1	ZINC000004179709	207006057	/nfs/dbraw/zinc/00/60/57/207006057.db2.gz	RBDNFOKCTWMENJ-UHFFFAOYSA-N	0	2	358.095	0.425	50	30		FCEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3ccc(O)c(OC)c3)C2)c1=O	ZINC000101761838	488496229	/nfs/dbraw/zinc/49/62/29/488496229.db2.gz	LCTJQCCBYHSZJY-SNVBAGLBSA-N	0	2	358.354	0.581	50	30		FCEALN
C=CCn1c(O)c(C2=NN[C@@H](c3ccc(O)c(OC)c3)C2)c(=O)[nH]c1=O	ZINC000101761838	488496231	/nfs/dbraw/zinc/49/62/31/488496231.db2.gz	LCTJQCCBYHSZJY-SNVBAGLBSA-N	0	2	358.354	0.581	50	30		FCEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3ccc(N(C)C)cc3)C2)c1=O	ZINC000101761830	488496254	/nfs/dbraw/zinc/49/62/54/488496254.db2.gz	ZLGWODUWWJXLCC-CYBMUJFWSA-N	0	2	355.398	0.933	50	30		FCEALN
C=CCn1c(O)c(C2=NN[C@@H](c3ccc(N(C)C)cc3)C2)c(=O)[nH]c1=O	ZINC000101761830	488496255	/nfs/dbraw/zinc/49/62/55/488496255.db2.gz	ZLGWODUWWJXLCC-CYBMUJFWSA-N	0	2	355.398	0.933	50	30		FCEALN
CCOC(=O)c1ccc(N2CCN(C(=O)C#CC3CCOC3)CC2)nc1	ZINC000328590118	488922795	/nfs/dbraw/zinc/92/27/95/488922795.db2.gz	BSTDUCMTAHQVEI-HNNXBMFYSA-N	0	2	357.410	0.947	50	30		FCEALN
CCOC(=O)c1ccc(N2CCN(C(=O)C#C[C@H]3CCOC3)CC2)nc1	ZINC000328590118	488922800	/nfs/dbraw/zinc/92/28/00/488922800.db2.gz	BSTDUCMTAHQVEI-HNNXBMFYSA-N	0	2	357.410	0.947	50	30		FCEALN
COc1ccc(N2CCN(C(=NO)c3nonc3N)CC2)c([N+](=O)[O-])c1	ZINC000252614614	488519139	/nfs/dbraw/zinc/51/91/39/488519139.db2.gz	JKVDGQCOPOKKKY-UHFFFAOYSA-N	0	2	363.334	0.527	50	30		FCEALN
COc1ccc(N2CCN(/C(=N/O)c3nonc3N)CC2)c([N+](=O)[O-])c1	ZINC000015188301	487576850	/nfs/dbraw/zinc/57/68/50/487576850.db2.gz	JKVDGQCOPOKKKY-JQIJEIRASA-N	0	2	363.334	0.527	50	30		FCEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3ccc(OC)cc3OC)C2)c1=O	ZINC000101761819	488496222	/nfs/dbraw/zinc/49/62/22/488496222.db2.gz	YEGRTYSKQXJMSX-GFCCVEGCSA-N	0	2	372.381	0.884	50	30		FCEALN
C=CCn1c(O)c(C2=NN[C@@H](c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=O	ZINC000101761819	488496223	/nfs/dbraw/zinc/49/62/23/488496223.db2.gz	YEGRTYSKQXJMSX-GFCCVEGCSA-N	0	2	372.381	0.884	50	30		FCEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3ccc(OC)c(OC)c3)C2)c1=O	ZINC000101761786	488496345	/nfs/dbraw/zinc/49/63/45/488496345.db2.gz	XXQTUCZIGKJJLV-NSHDSACASA-N	0	2	372.381	0.884	50	30		FCEALN
C=CCn1c(O)c(C2=NN[C@H](c3ccc(OC)c(OC)c3)C2)c(=O)[nH]c1=O	ZINC000101761786	488496347	/nfs/dbraw/zinc/49/63/47/488496347.db2.gz	XXQTUCZIGKJJLV-NSHDSACASA-N	0	2	372.381	0.884	50	30		FCEALN
O=S(=O)(N=C(O)NC12CN3CN(CN(C3)C1)C2)c1ccc(Cl)cc1	ZINC000019324832	220249042	/nfs/dbraw/zinc/24/90/42/220249042.db2.gz	LVRXBPYRTOTDKH-UHFFFAOYSA-N	0	2	371.850	0.090	50	30		FCEALN
O=C(c1ccccc1NN=C1C(=O)NC(=O)NC1=O)N1CCCCCC1	ZINC000004309731	487476152	/nfs/dbraw/zinc/47/61/52/487476152.db2.gz	SFZUWDYXZRKQKO-UHFFFAOYSA-N	0	2	357.370	0.837	50	30		FCEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1=O	ZINC000101231561	210104243	/nfs/dbraw/zinc/10/42/43/210104243.db2.gz	VENHGZUYBNFIJA-LLVKDONJSA-N	0	2	357.326	0.775	50	30		FCEALN
C=CCn1c(=O)[nH]c(=O)c(C2=NN[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1O	ZINC000101231561	210104247	/nfs/dbraw/zinc/10/42/47/210104247.db2.gz	VENHGZUYBNFIJA-LLVKDONJSA-N	0	2	357.326	0.775	50	30		FCEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3ccc(N(C)C)cc3)C2)c1=O	ZINC000101761823	210105072	/nfs/dbraw/zinc/10/50/72/210105072.db2.gz	ZLGWODUWWJXLCC-ZDUSSCGKSA-N	0	2	355.398	0.933	50	30		FCEALN
C=CCn1c(O)c(C2=NN[C@H](c3ccc(N(C)C)cc3)C2)c(=O)[nH]c1=O	ZINC000101761823	210105076	/nfs/dbraw/zinc/10/50/76/210105076.db2.gz	ZLGWODUWWJXLCC-ZDUSSCGKSA-N	0	2	355.398	0.933	50	30		FCEALN
CS(=O)(=O)Nc1ccc(N2CC[NH+](CCC#N)CC2)cc1C(=O)[O-]	ZINC000033006940	487790009	/nfs/dbraw/zinc/79/00/09/487790009.db2.gz	PWFHWYLLFXBEDF-UHFFFAOYSA-N	0	2	352.416	0.792	50	30		FCEALN
C=CCn1c(=O)c2ccc(C(=O)N3C[C@H](O)C[C@H]3CO)cc2[nH]c1=S	ZINC000366612528	489197878	/nfs/dbraw/zinc/19/78/78/489197878.db2.gz	ZOGDXUVDBYARCI-NWDGAFQWSA-N	0	2	361.423	0.439	50	30		FCEALN
CCOC(=O)c1ccc(N2CCN(C(=O)C#CC3CCOC3)CC2)nc1	ZINC000328590119	488922916	/nfs/dbraw/zinc/92/29/16/488922916.db2.gz	BSTDUCMTAHQVEI-OAHLLOKOSA-N	0	2	357.410	0.947	50	30		FCEALN
CCOC(=O)c1ccc(N2CCN(C(=O)C#C[C@@H]3CCOC3)CC2)nc1	ZINC000328590119	488922917	/nfs/dbraw/zinc/92/29/17/488922917.db2.gz	BSTDUCMTAHQVEI-OAHLLOKOSA-N	0	2	357.410	0.947	50	30		FCEALN
COc1ccc(N2CCN(/C(=N\O)c3nonc3N)CC2)c([N+](=O)[O-])c1	ZINC000100560444	536675745	/nfs/dbraw/zinc/67/57/45/536675745.db2.gz	JKVDGQCOPOKKKY-PEZBUJJGSA-N	0	2	363.334	0.527	50	30		FCEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3ccc(OC)c(OC)c3)C2)c1=O	ZINC000101761787	222284264	/nfs/dbraw/zinc/28/42/64/222284264.db2.gz	XXQTUCZIGKJJLV-LLVKDONJSA-N	0	2	372.381	0.884	50	30		FCEALN
C=CCn1c(O)c(C2=NN[C@@H](c3ccc(OC)c(OC)c3)C2)c(=O)[nH]c1=O	ZINC000101761787	222284266	/nfs/dbraw/zinc/28/42/66/222284266.db2.gz	XXQTUCZIGKJJLV-LLVKDONJSA-N	0	2	372.381	0.884	50	30		FCEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3cc(OC)ccc3OC)C2)c1=O	ZINC000101761792	222283371	/nfs/dbraw/zinc/28/33/71/222283371.db2.gz	ULGKRNVXFUULCX-LBPRGKRZSA-N	0	2	372.381	0.884	50	30		FCEALN
C=CCn1c(O)c(C2=NN[C@H](c3cc(OC)ccc3OC)C2)c(=O)[nH]c1=O	ZINC000101761792	222283375	/nfs/dbraw/zinc/28/33/75/222283375.db2.gz	ULGKRNVXFUULCX-LBPRGKRZSA-N	0	2	372.381	0.884	50	30		FCEALN
N#C[C@@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1ccccc1	ZINC000019819335	487608271	/nfs/dbraw/zinc/60/82/71/487608271.db2.gz	VXLQFDQKJPLBCO-QWHCGFSZSA-N	0	2	351.366	0.830	50	30		FCEALN
N#CC1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1ccccc1	ZINC000019819335	487608279	/nfs/dbraw/zinc/60/82/79/487608279.db2.gz	VXLQFDQKJPLBCO-QWHCGFSZSA-N	0	2	351.366	0.830	50	30		FCEALN
N#C[C@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@H]1c1ccccc1	ZINC000019819337	487608639	/nfs/dbraw/zinc/60/86/39/487608639.db2.gz	VXLQFDQKJPLBCO-OLZOCXBDSA-N	0	2	351.366	0.830	50	30		FCEALN
N#CC1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@H]1c1ccccc1	ZINC000019819337	487608644	/nfs/dbraw/zinc/60/86/44/487608644.db2.gz	VXLQFDQKJPLBCO-OLZOCXBDSA-N	0	2	351.366	0.830	50	30		FCEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3ccc([N+](=O)[O-])cc3)C2)c1=O	ZINC000101231563	222265498	/nfs/dbraw/zinc/26/54/98/222265498.db2.gz	NCRYBTXLDNUEKC-NSHDSACASA-N	0	2	357.326	0.775	50	30		FCEALN
C=CCn1c(=O)[nH]c(=O)c(C2=NN[C@H](c3ccc([N+](=O)[O-])cc3)C2)c1O	ZINC000101231563	222265501	/nfs/dbraw/zinc/26/55/01/222265501.db2.gz	NCRYBTXLDNUEKC-NSHDSACASA-N	0	2	357.326	0.775	50	30		FCEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3ccc4c(c3)OCO4)C2)c1=O	ZINC000101239037	488494438	/nfs/dbraw/zinc/49/44/38/488494438.db2.gz	ZZWUGEQIVBPBHW-JTQLQIEISA-N	0	2	356.338	0.596	50	30		FCEALN
C=CCn1c(O)c(C2=NN[C@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=O	ZINC000101239037	488494441	/nfs/dbraw/zinc/49/44/41/488494441.db2.gz	ZZWUGEQIVBPBHW-JTQLQIEISA-N	0	2	356.338	0.596	50	30		FCEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3ccc(OC)cc3OC)C2)c1=O	ZINC000101761815	222283718	/nfs/dbraw/zinc/28/37/18/222283718.db2.gz	YEGRTYSKQXJMSX-LBPRGKRZSA-N	0	2	372.381	0.884	50	30		FCEALN
C=CCn1c(O)c(C2=NN[C@H](c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=O	ZINC000101761815	222283722	/nfs/dbraw/zinc/28/37/22/222283722.db2.gz	YEGRTYSKQXJMSX-LBPRGKRZSA-N	0	2	372.381	0.884	50	30		FCEALN
O=C1NC(=O)C(=NNc2cc([N+](=O)[O-])ccc2Br)C(=O)N1	ZINC000005631215	487488973	/nfs/dbraw/zinc/48/89/73/487488973.db2.gz	WVKJXVHHLKFCBY-UHFFFAOYSA-N	0	2	356.092	0.491	50	30		FCEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3ccc4c(c3)OCO4)C2)c1=O	ZINC000101239040	488494411	/nfs/dbraw/zinc/49/44/11/488494411.db2.gz	ZZWUGEQIVBPBHW-SNVBAGLBSA-N	0	2	356.338	0.596	50	30		FCEALN
C=CCn1c(O)c(C2=NN[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=O	ZINC000101239040	488494415	/nfs/dbraw/zinc/49/44/15/488494415.db2.gz	ZZWUGEQIVBPBHW-SNVBAGLBSA-N	0	2	356.338	0.596	50	30		FCEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3cc(OC)ccc3OC)C2)c1=O	ZINC000101761795	222284080	/nfs/dbraw/zinc/28/40/80/222284080.db2.gz	ULGKRNVXFUULCX-GFCCVEGCSA-N	0	2	372.381	0.884	50	30		FCEALN
C=CCn1c(O)c(C2=NN[C@@H](c3cc(OC)ccc3OC)C2)c(=O)[nH]c1=O	ZINC000101761795	222284082	/nfs/dbraw/zinc/28/40/82/222284082.db2.gz	ULGKRNVXFUULCX-GFCCVEGCSA-N	0	2	372.381	0.884	50	30		FCEALN
NS(=O)(=O)c1nnc(NC(=O)c2c(O)nc3ccccc3c2O)s1	ZINC000001898106	487470133	/nfs/dbraw/zinc/47/01/33/487470133.db2.gz	ZJIMCYQNBWUTQD-UHFFFAOYSA-N	0	2	367.368	0.369	50	30		FCEALN
N#C[C@@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@H]1c1ccccc1	ZINC000019819333	487608304	/nfs/dbraw/zinc/60/83/04/487608304.db2.gz	VXLQFDQKJPLBCO-STQMWFEESA-N	0	2	351.366	0.830	50	30		FCEALN
N#CC1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@H]1c1ccccc1	ZINC000019819333	487608308	/nfs/dbraw/zinc/60/83/08/487608308.db2.gz	VXLQFDQKJPLBCO-STQMWFEESA-N	0	2	351.366	0.830	50	30		FCEALN
CCCCNC(O)=NS(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1	ZINC000040116152	487812490	/nfs/dbraw/zinc/81/24/90/487812490.db2.gz	ZULZMHSMYAOAHG-UHFFFAOYSA-N	0	2	363.461	0.929	50	30		FCEALN