smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#C[C@@H]1C(=O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@H]1c1cccnc1	ZINC000057531199	205242116	/nfs/dbraw/zinc/24/21/16/205242116.db2.gz	KITLSNSDVATFGU-STQMWFEESA-N	0	2	350.382	1.458	50	30		FDEALN
N#CC1C(=O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@H]1c1cccnc1	ZINC000057531199	205242121	/nfs/dbraw/zinc/24/21/21/205242121.db2.gz	KITLSNSDVATFGU-STQMWFEESA-N	0	2	350.382	1.458	50	30		FDEALN
N#CC1=C(O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@H]1c1cccnc1	ZINC000057531199	205242125	/nfs/dbraw/zinc/24/21/25/205242125.db2.gz	KITLSNSDVATFGU-STQMWFEESA-N	0	2	350.382	1.458	50	30		FDEALN
COC(=O)CC1S/C(=N/N=C/c2ccc(OC)c(OC)c2)NC1=O	ZINC000006582710	206201867	/nfs/dbraw/zinc/20/18/67/206201867.db2.gz	QIZPQAYHSCMFKF-GGNJANJASA-N	0	2	351.384	1.188	50	30		FDEALN
CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)COc1ccc(C#N)cc1	ZINC000012752863	206295666	/nfs/dbraw/zinc/29/56/66/206295666.db2.gz	ZKPVNTUTHRPGHK-UHFFFAOYSA-N	0	2	354.391	1.894	50	30		FDEALN
C=C(C)C[NH+]1CCN(C[C@@H](CC(=O)NCc2ccccc2)C(=O)[O-])CC1	ZINC000071281156	518605190	/nfs/dbraw/zinc/60/51/90/518605190.db2.gz	DTCKVBKDWCUSBD-GOSISDBHSA-N	0	2	359.470	1.587	50	30		FDEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@H](c3cccs3)C2)c1=O	ZINC000101456552	525221077	/nfs/dbraw/zinc/22/10/77/525221077.db2.gz	OBYJNYBWVUDABQ-NSHDSACASA-N	0	2	360.395	1.187	50	30		FDEALN
C=CCn1c(O)c(C2=NN(C(C)=O)[C@H](c3cccs3)C2)c(=O)[nH]c1=O	ZINC000101456552	525221086	/nfs/dbraw/zinc/22/10/86/525221086.db2.gz	OBYJNYBWVUDABQ-NSHDSACASA-N	0	2	360.395	1.187	50	30		FDEALN
C/N=C1/S[C@@H](CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1C	ZINC000013098455	518570868	/nfs/dbraw/zinc/57/08/68/518570868.db2.gz	KXVNLDDRAGZSSQ-YWMAMYRUSA-N	0	2	365.455	1.312	50	30		FDEALN
CCc1cc(C(=O)OC)c(NC(=O)CC2S/C(=N/C)N(C)C2=O)s1	ZINC000013151277	518652256	/nfs/dbraw/zinc/65/22/56/518652256.db2.gz	RYFDPSFBQBOYFS-OGNJIVFWSA-N	0	2	369.468	1.985	50	30		FDEALN
CCc1cc(C(=O)OC)c(NC(=O)C[C@@H]2S/C(=N/C)N(C)C2=O)s1	ZINC000013151277	518652264	/nfs/dbraw/zinc/65/22/64/518652264.db2.gz	RYFDPSFBQBOYFS-OGNJIVFWSA-N	0	2	369.468	1.985	50	30		FDEALN
NC(=O)C(=O)CC(=O)c1cccc(NC2=CC(=O)C(=O)c3ccccc32)c1	ZINC000108625547	526009826	/nfs/dbraw/zinc/00/98/26/526009826.db2.gz	PRWLGSNAMCRRKH-UHFFFAOYSA-N	0	2	362.341	1.532	50	30		FDEALN
NC(=O)C(=O)C=C(O)c1cccc(NC2=CC(=O)C(=O)c3ccccc32)c1	ZINC000108625547	526009830	/nfs/dbraw/zinc/00/98/30/526009830.db2.gz	PRWLGSNAMCRRKH-UHFFFAOYSA-N	0	2	362.341	1.532	50	30		FDEALN
COCC/N=C1/NC(=O)C(CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])S1	ZINC000007882762	204310000	/nfs/dbraw/zinc/31/00/00/204310000.db2.gz	TWUDIYWSQBWMRH-GFCCVEGCSA-N	0	2	366.399	1.466	50	30		FDEALN
COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])S1	ZINC000007882762	204310004	/nfs/dbraw/zinc/31/00/04/204310004.db2.gz	TWUDIYWSQBWMRH-GFCCVEGCSA-N	0	2	366.399	1.466	50	30		FDEALN
CC(C)NC(=O)C[C@@H]1S/C(=N\N=C\c2ccc([N+](=O)[O-])cc2)NC1=O	ZINC000005013788	204184508	/nfs/dbraw/zinc/18/45/08/204184508.db2.gz	QUHGBBCYXQJICW-WIJRQFRKSA-N	0	2	363.399	1.431	50	30		FDEALN
CC(C)NC(=O)CC1S/C(=N\N=C\c2ccc([N+](=O)[O-])cc2)NC1=O	ZINC000005013788	204184512	/nfs/dbraw/zinc/18/45/12/204184512.db2.gz	QUHGBBCYXQJICW-WIJRQFRKSA-N	0	2	363.399	1.431	50	30		FDEALN
C#CCNC(=O)CCc1nnc(-c2ccc(OCC=C)c(OC)c2)[nH]c1=O	ZINC000034766261	519595248	/nfs/dbraw/zinc/59/52/48/519595248.db2.gz	BECRWNUJMZPXPA-UHFFFAOYSA-N	0	2	368.393	1.500	50	30		FDEALN
CN(C)C(=O)Cn1cc(C(=O)Nc2nc(-c3ccccc3Cl)n[nH]2)nn1	ZINC000067574707	523499977	/nfs/dbraw/zinc/49/99/77/523499977.db2.gz	ULCVJUIEPZVVDU-UHFFFAOYSA-N	0	2	374.792	1.441	50	30		FDEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@H](c3cccs3)C2)c1=O	ZINC000101764822	525253293	/nfs/dbraw/zinc/25/32/93/525253293.db2.gz	VXRHEJBPDSWHCJ-NSHDSACASA-N	0	2	374.422	1.577	50	30		FDEALN
C=CCn1c(O)c(C2=NN(C(=O)CC)[C@H](c3cccs3)C2)c(=O)[nH]c1=O	ZINC000101764822	525253295	/nfs/dbraw/zinc/25/32/95/525253295.db2.gz	VXRHEJBPDSWHCJ-NSHDSACASA-N	0	2	374.422	1.577	50	30		FDEALN
CCOC(=O)c1ccc(/N=C(\CC)c2c(O)n(C)c(=O)n(C)c2=O)cc1	ZINC000102895280	525312487	/nfs/dbraw/zinc/31/24/87/525312487.db2.gz	RFZISWYMJABXRD-CPNJWEJPSA-N	0	2	359.382	1.497	50	30		FDEALN
Cn1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccs2)n1	ZINC000000719969	518219169	/nfs/dbraw/zinc/21/91/69/518219169.db2.gz	YAZUNALWODBOBM-LLVKDONJSA-N	0	2	357.351	1.648	50	30		FDEALN
C/N=C1/NC(=O)C(CC(=O)Nc2cc(OC)c(Cl)cc2OC)S1	ZINC000075253807	522897313	/nfs/dbraw/zinc/89/73/13/522897313.db2.gz	YCMUQLMHRRJVLY-NSHDSACASA-N	0	2	357.819	1.903	50	30		FDEALN
C/N=C1/NC(=O)[C@H](CC(=O)Nc2cc(OC)c(Cl)cc2OC)S1	ZINC000075253807	522897327	/nfs/dbraw/zinc/89/73/27/522897327.db2.gz	YCMUQLMHRRJVLY-NSHDSACASA-N	0	2	357.819	1.903	50	30		FDEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3ccccc3OCC)C2)c1=O	ZINC000101761859	525253459	/nfs/dbraw/zinc/25/34/59/525253459.db2.gz	PRMFRLHCPNFHGJ-LBPRGKRZSA-N	0	2	356.382	1.266	50	30		FDEALN
C=CCn1c(O)c(C2=NN[C@H](c3ccccc3OCC)C2)c(=O)[nH]c1=O	ZINC000101761859	525253465	/nfs/dbraw/zinc/25/34/65/525253465.db2.gz	PRMFRLHCPNFHGJ-LBPRGKRZSA-N	0	2	356.382	1.266	50	30		FDEALN
C/C(=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1c(O)cc(C)oc1=O	ZINC000102336757	525283506	/nfs/dbraw/zinc/28/35/06/525283506.db2.gz	YOLXDPLZWVVIOG-OQLLNIDSSA-N	0	2	367.339	1.265	50	30		FDEALN
Cc1csc(C(C#N)C(=O)CSc2nnnn2C[C@H]2CCCO2)n1	ZINC000009481115	526427892	/nfs/dbraw/zinc/42/78/92/526427892.db2.gz	IPTAMBMTBZIVFS-GHMZBOCLSA-N	0	2	364.456	1.586	50	30		FDEALN
Cc1csc([C@H](C#N)C(=O)CSc2nnnn2C[C@H]2CCCO2)n1	ZINC000009481115	526427896	/nfs/dbraw/zinc/42/78/96/526427896.db2.gz	IPTAMBMTBZIVFS-GHMZBOCLSA-N	0	2	364.456	1.586	50	30		FDEALN
N#C[C@@H]1C(=O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@@H]1c1cccnc1	ZINC000057531200	522104976	/nfs/dbraw/zinc/10/49/76/522104976.db2.gz	KITLSNSDVATFGU-QWHCGFSZSA-N	0	2	350.382	1.458	50	30		FDEALN
N#CC1C(=O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@@H]1c1cccnc1	ZINC000057531200	522104981	/nfs/dbraw/zinc/10/49/81/522104981.db2.gz	KITLSNSDVATFGU-QWHCGFSZSA-N	0	2	350.382	1.458	50	30		FDEALN
N#CC1=C(O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@@H]1c1cccnc1	ZINC000057531200	522104990	/nfs/dbraw/zinc/10/49/90/522104990.db2.gz	KITLSNSDVATFGU-QWHCGFSZSA-N	0	2	350.382	1.458	50	30		FDEALN
Cc1cc(C#N)ccc1S(=O)(=O)Nc1ccccc1S(N)(=O)=O	ZINC000095960939	525111485	/nfs/dbraw/zinc/11/14/85/525111485.db2.gz	MIZZMWXGBVJNBZ-UHFFFAOYSA-N	0	2	351.409	1.315	50	30		FDEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@@H](c3ccccc3)C2)c1=O	ZINC000101456641	525221225	/nfs/dbraw/zinc/22/12/25/525221225.db2.gz	QBULVANEMXMDKQ-CQSZACIVSA-N	0	2	354.366	1.126	50	30		FDEALN
C=CCn1c(O)c(C2=NN(C(C)=O)[C@@H](c3ccccc3)C2)c(=O)[nH]c1=O	ZINC000101456641	525221235	/nfs/dbraw/zinc/22/12/35/525221235.db2.gz	QBULVANEMXMDKQ-CQSZACIVSA-N	0	2	354.366	1.126	50	30		FDEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@@H](c3cccs3)C2)c1=O	ZINC000101764827	525253044	/nfs/dbraw/zinc/25/30/44/525253044.db2.gz	VXRHEJBPDSWHCJ-LLVKDONJSA-N	0	2	374.422	1.577	50	30		FDEALN
C=CCn1c(O)c(C2=NN(C(=O)CC)[C@@H](c3cccs3)C2)c(=O)[nH]c1=O	ZINC000101764827	525253052	/nfs/dbraw/zinc/25/30/52/525253052.db2.gz	VXRHEJBPDSWHCJ-LLVKDONJSA-N	0	2	374.422	1.577	50	30		FDEALN
CCCCNC(O)=NS(=O)(=O)c1ccc(S(=O)(=O)C(F)F)cc1	ZINC000040116147	519640693	/nfs/dbraw/zinc/64/06/93/519640693.db2.gz	RXMMFLYRTYWDBS-UHFFFAOYSA-N	0	2	370.399	1.675	50	30		FDEALN
COc1ccc(CC(=O)NS(=O)(=O)c2cc(C(N)=O)n(C)c2)cc1F	ZINC000040129940	519640865	/nfs/dbraw/zinc/64/08/65/519640865.db2.gz	CUOBBPDZDBVQPO-UHFFFAOYSA-N	0	2	369.374	1.160	50	30		FDEALN
CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1ccc(O)c([N+](=O)[O-])c1)N2	ZINC000103336502	209251701	/nfs/dbraw/zinc/25/17/01/209251701.db2.gz	IBQFXVFGSLSDFS-YFHOEESVSA-N	0	2	372.337	1.220	50	30		FDEALN
CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccccc1	ZINC000006275698	207136252	/nfs/dbraw/zinc/13/62/52/207136252.db2.gz	MXPYUXIAIVKKJL-INIZCTEOSA-N	0	2	372.402	1.823	50	30		FDEALN
N#CC=C([O-])[NH+]=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000006659234	207151591	/nfs/dbraw/zinc/15/15/91/207151591.db2.gz	PCIKGKFQFOBTCD-WFDFJMSYSA-N	0	2	367.427	1.336	50	30		FDEALN
CC[NH+](CC)c1ccc(/C=C/C(=O)c2c([O-])n(C)c(=O)n(C)c2=O)cc1	ZINC000005370764	207097728	/nfs/dbraw/zinc/09/77/28/207097728.db2.gz	ZPSNUQMUDMEQDU-FMIVXFBMSA-N	0	2	357.410	1.532	50	30		FDEALN
C/N=C1\SC(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1C	ZINC000006602389	207149049	/nfs/dbraw/zinc/14/90/49/207149049.db2.gz	XOHAPWKVCNMYKY-ICFTUWFRSA-N	0	2	352.372	1.492	50	30		FDEALN
C/N=C1\S[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1C	ZINC000006602389	207149054	/nfs/dbraw/zinc/14/90/54/207149054.db2.gz	XOHAPWKVCNMYKY-ICFTUWFRSA-N	0	2	352.372	1.492	50	30		FDEALN
C=CCCOc1ccc(-c2nnc(CCC(=O)NCCOC)c(=O)[nH]2)cc1	ZINC000034764264	519596077	/nfs/dbraw/zinc/59/60/77/519596077.db2.gz	HFOROEIHBAMJMW-UHFFFAOYSA-N	0	2	372.425	1.894	50	30		FDEALN
N#Cc1cnn(C(=O)c2ccc(S(=O)(=O)Nc3cccs3)cc2)c1N	ZINC000012560685	207394794	/nfs/dbraw/zinc/39/47/94/207394794.db2.gz	XZASWJMPUKJNNX-UHFFFAOYSA-N	0	2	373.419	1.888	50	30		FDEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3ccc(OCC)cc3)C2)c1=O	ZINC000101761782	525252663	/nfs/dbraw/zinc/25/26/63/525252663.db2.gz	HJZYCRPJHVEPRQ-CYBMUJFWSA-N	0	2	356.382	1.266	50	30		FDEALN
C=CCn1c(O)c(C2=NN[C@@H](c3ccc(OCC)cc3)C2)c(=O)[nH]c1=O	ZINC000101761782	525252669	/nfs/dbraw/zinc/25/26/69/525252669.db2.gz	HJZYCRPJHVEPRQ-CYBMUJFWSA-N	0	2	356.382	1.266	50	30		FDEALN
N#Cc1ccc(S(=O)(=O)Nc2ncn(-c3ccccn3)n2)cc1Cl	ZINC000095457208	209053462	/nfs/dbraw/zinc/05/34/62/209053462.db2.gz	JQFXKFMIEXFGBQ-UHFFFAOYSA-N	0	2	360.786	1.988	50	30		FDEALN
Cc1ccc([C@@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1	ZINC000019961418	518841256	/nfs/dbraw/zinc/84/12/56/518841256.db2.gz	ABBZESSWESCGBN-KGLIPLIRSA-N	0	2	365.393	1.139	50	30		FDEALN
Cc1ccc([C@@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)C2C#N)cc1	ZINC000019961418	518841261	/nfs/dbraw/zinc/84/12/61/518841261.db2.gz	ABBZESSWESCGBN-KGLIPLIRSA-N	0	2	365.393	1.139	50	30		FDEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3ccccc3OCC)C2)c1=O	ZINC000101761863	525253538	/nfs/dbraw/zinc/25/35/38/525253538.db2.gz	PRMFRLHCPNFHGJ-GFCCVEGCSA-N	0	2	356.382	1.266	50	30		FDEALN
C=CCn1c(O)c(C2=NN[C@@H](c3ccccc3OCC)C2)c(=O)[nH]c1=O	ZINC000101761863	525253544	/nfs/dbraw/zinc/25/35/44/525253544.db2.gz	PRMFRLHCPNFHGJ-GFCCVEGCSA-N	0	2	356.382	1.266	50	30		FDEALN
C/N=C1/SC(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C(=O)N1C	ZINC000105789671	671604494	/nfs/dbraw/zinc/60/44/94/671604494.db2.gz	REJQZHOOWJQNEB-AKCBPTIMSA-N	0	2	352.372	1.492	50	30		FDEALN
C=CCNC(=O)CCc1nnc(-c2ccc(OCCOCC)cc2)[nH]c1=O	ZINC000034763525	206756454	/nfs/dbraw/zinc/75/64/54/206756454.db2.gz	IPOOWNFOWMZTQF-UHFFFAOYSA-N	0	2	372.425	1.894	50	30		FDEALN
C/N=C1/SC(CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1C	ZINC000100635682	132233158	/nfs/dbraw/zinc/23/31/58/132233158.db2.gz	UROHDJGJSUGJNI-YWMAMYRUSA-N	0	2	362.455	1.411	50	30		FDEALN
C/N=C1/S[C@@H](CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1C	ZINC000100635682	132233159	/nfs/dbraw/zinc/23/31/59/132233159.db2.gz	UROHDJGJSUGJNI-YWMAMYRUSA-N	0	2	362.455	1.411	50	30		FDEALN
O=C(C[C@H]1SC(=N/N=C2/NC(=O)CS2)NC1=O)c1ccc(F)cc1	ZINC000012583212	518621890	/nfs/dbraw/zinc/62/18/90/518621890.db2.gz	UVRJSFLVZGVBCQ-SNVBAGLBSA-N	0	2	366.399	1.120	50	30		FDEALN
O=C(CC1SC(=N/N=C2/NC(=O)CS2)NC1=O)c1ccc(F)cc1	ZINC000012583212	518621900	/nfs/dbraw/zinc/62/19/00/518621900.db2.gz	UVRJSFLVZGVBCQ-SNVBAGLBSA-N	0	2	366.399	1.120	50	30		FDEALN
C/N=C1\SC(CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1C	ZINC000013153494	518652602	/nfs/dbraw/zinc/65/26/02/518652602.db2.gz	UROHDJGJSUGJNI-MGPWXQLLSA-N	0	2	362.455	1.411	50	30		FDEALN
C/N=C1\S[C@H](CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1C	ZINC000013153494	518652615	/nfs/dbraw/zinc/65/26/15/518652615.db2.gz	UROHDJGJSUGJNI-MGPWXQLLSA-N	0	2	362.455	1.411	50	30		FDEALN
C/N=C1/NC(=O)C(CC(=O)Nc2cc(OC)c(Cl)cc2OC)S1	ZINC000075253810	522897755	/nfs/dbraw/zinc/89/77/55/522897755.db2.gz	YCMUQLMHRRJVLY-LLVKDONJSA-N	0	2	357.819	1.903	50	30		FDEALN
C/N=C1/NC(=O)[C@@H](CC(=O)Nc2cc(OC)c(Cl)cc2OC)S1	ZINC000075253810	522897760	/nfs/dbraw/zinc/89/77/60/522897760.db2.gz	YCMUQLMHRRJVLY-LLVKDONJSA-N	0	2	357.819	1.903	50	30		FDEALN
COc1cnc(NS(=O)(=O)c2cc(Br)cc(C#N)c2)cn1	ZINC000225397843	222838175	/nfs/dbraw/zinc/83/81/75/222838175.db2.gz	JNXXEMWGTPKBRA-UHFFFAOYSA-N	0	2	369.200	1.920	50	30		FDEALN
C[C@@H](O)Cc1cn(CC2CCN(C(=O)c3cccc(C#N)c3)CC2)nn1	ZINC000023231406	211380390	/nfs/dbraw/zinc/38/03/90/211380390.db2.gz	YWJHWHGKXAZQNX-CQSZACIVSA-N	0	2	353.426	1.625	50	30		FDEALN
CCc1cc(C(=O)OC)c(NC(=O)CC2S/C(=N/C)N(C)C2=O)s1	ZINC000013151278	211026412	/nfs/dbraw/zinc/02/64/12/211026412.db2.gz	RYFDPSFBQBOYFS-ZAUPALIDSA-N	0	2	369.468	1.985	50	30		FDEALN
CCc1cc(C(=O)OC)c(NC(=O)C[C@H]2S/C(=N/C)N(C)C2=O)s1	ZINC000013151278	211026417	/nfs/dbraw/zinc/02/64/17/211026417.db2.gz	RYFDPSFBQBOYFS-ZAUPALIDSA-N	0	2	369.468	1.985	50	30		FDEALN
CCCCNC(O)=NS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(C)=O	ZINC000040116170	519640679	/nfs/dbraw/zinc/64/06/79/519640679.db2.gz	VJMIPIDHFPCPIQ-NSHDSACASA-N	0	2	353.444	1.977	50	30		FDEALN
C/N=C1/S[C@H](CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1C	ZINC000100635684	132233124	/nfs/dbraw/zinc/23/31/24/132233124.db2.gz	UROHDJGJSUGJNI-IAFNSTAXSA-N	0	2	362.455	1.411	50	30		FDEALN
C/N=C1/SC(CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1C	ZINC000100635684	132233123	/nfs/dbraw/zinc/23/31/23/132233123.db2.gz	UROHDJGJSUGJNI-IAFNSTAXSA-N	0	2	362.455	1.411	50	30		FDEALN
CCNC(=O)C[C@@H]1SC(=Nc2ccc(C)c([N+](=O)[O-])c2)N(C)C1=O	ZINC000252621473	521738981	/nfs/dbraw/zinc/73/89/81/521738981.db2.gz	MZERRBVFTJYLKE-LBPRGKRZSA-N	0	2	350.400	1.991	50	30		FDEALN
COCC/N=C1\NC(=O)C(CC(=O)Nc2ccc(OC)c(OC)c2)S1	ZINC000007786888	522830054	/nfs/dbraw/zinc/83/00/54/522830054.db2.gz	LUNLJSUBVDUNPB-CYBMUJFWSA-N	0	2	367.427	1.266	50	30		FDEALN
COCC/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(OC)c(OC)c2)S1	ZINC000007786888	522830060	/nfs/dbraw/zinc/83/00/60/522830060.db2.gz	LUNLJSUBVDUNPB-CYBMUJFWSA-N	0	2	367.427	1.266	50	30		FDEALN
O=c1[nH][nH]c(=O)c2c(N=Cc3cc4c(cc3[N+](=O)[O-])OCO4)cccc12	ZINC000252640596	537250951	/nfs/dbraw/zinc/25/09/51/537250951.db2.gz	YVGHLVUELXNRSR-UHFFFAOYSA-N	0	2	354.278	1.604	50	30		FDEALN
CCNC(=O)C[C@@H]1S/C(=N\c2ccc(C)c([N+](=O)[O-])c2)N(C)C1=O	ZINC000102876653	222311766	/nfs/dbraw/zinc/31/17/66/222311766.db2.gz	MZERRBVFTJYLKE-JTFSYWPOSA-N	0	2	350.400	1.991	50	30		FDEALN
N#C[C@H]1C(=O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@@H]1c1ccncc1	ZINC000057531202	522104694	/nfs/dbraw/zinc/10/46/94/522104694.db2.gz	ARCKKUFVHZRWBQ-CHWSQXEVSA-N	0	2	350.382	1.458	50	30		FDEALN
N#CC1C(=O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@@H]1c1ccncc1	ZINC000057531202	522104703	/nfs/dbraw/zinc/10/47/03/522104703.db2.gz	ARCKKUFVHZRWBQ-CHWSQXEVSA-N	0	2	350.382	1.458	50	30		FDEALN
CCNC(=O)C[C@H]1S/C(=N\c2ccc(C)c([N+](=O)[O-])c2)N(C)C1=O	ZINC000102876651	222312395	/nfs/dbraw/zinc/31/23/95/222312395.db2.gz	MZERRBVFTJYLKE-UWENYHRYSA-N	0	2	350.400	1.991	50	30		FDEALN
C/N=C1\S[C@@H](CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1C	ZINC000101166933	518573747	/nfs/dbraw/zinc/57/37/47/518573747.db2.gz	KXVNLDDRAGZSSQ-DNZUHHBVSA-N	0	2	365.455	1.312	50	30		FDEALN
Cc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)N3CCOCC3)S2)cc1	ZINC000013573739	525964239	/nfs/dbraw/zinc/96/42/39/525964239.db2.gz	MPNIMTVAFWOWRO-XWAFYUISSA-N	0	2	360.439	1.165	50	30		FDEALN
Cc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)N3CCOCC3)S2)cc1	ZINC000013573739	525964246	/nfs/dbraw/zinc/96/42/46/525964246.db2.gz	MPNIMTVAFWOWRO-XWAFYUISSA-N	0	2	360.439	1.165	50	30		FDEALN
O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)/N=C/c2cc([N+](=O)[O-])ccc2O)cc1	ZINC000020790088	527377850	/nfs/dbraw/zinc/37/78/50/527377850.db2.gz	JRIWDBPNCCULFC-WZNMUWDYSA-N	0	2	361.310	1.722	50	30		FDEALN
O=C(NCc1ccccc1)c1ccccc1NN=C1C(=O)NC(=O)NC1=O	ZINC000006885189	526738643	/nfs/dbraw/zinc/73/86/43/526738643.db2.gz	BIWIQDJJJXDUAJ-UHFFFAOYSA-N	0	2	365.349	1.591	50	30		FDEALN
CCOC(=O)c1csc(=NN=Cc2cc([N+](=O)[O-])ccc2O)n1C	ZINC000252629622	537250881	/nfs/dbraw/zinc/25/08/81/537250881.db2.gz	UKEHMIQEOKIVOP-UHFFFAOYSA-N	0	2	350.356	1.812	50	30		FDEALN
C/N=C1/SC(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C(=O)N1C	ZINC000105789677	671604401	/nfs/dbraw/zinc/60/44/01/671604401.db2.gz	REJQZHOOWJQNEB-BFWGRDPESA-N	0	2	352.372	1.492	50	30		FDEALN
Oc1c(Br)cc(Br)cc1CN=Nc1nn[nH]n1	ZINC000101898414	222287392	/nfs/dbraw/zinc/28/73/92/222287392.db2.gz	FXNAZQUHZWNLPM-JYOAFUTRSA-N	0	2	361.985	1.876	50	30		FDEALN
CS(=O)(=O)Cc1cccc(S(=O)(=O)Nc2ccccc2C#N)c1	ZINC000095447969	221904989	/nfs/dbraw/zinc/90/49/89/221904989.db2.gz	IDFNDQTWEMBLRQ-UHFFFAOYSA-N	0	2	350.421	1.904	50	30		FDEALN
COc1ccc(-c2nc(SCC(=O)NC3CC3)[nH]c(=O)c2C#N)cc1	ZINC000031610567	519447776	/nfs/dbraw/zinc/44/77/76/519447776.db2.gz	BDJGPYYQQLXFQJ-UHFFFAOYSA-N	0	2	356.407	1.688	50	30		FDEALN
Cc1cc(C)nc([C@@H](C#N)C(=O)Cc2csc(N3CCNC3=O)n2)n1	ZINC000076320162	523078773	/nfs/dbraw/zinc/07/87/73/523078773.db2.gz	QRIRJQXWRVYCJA-LBPRGKRZSA-N	0	2	356.411	1.499	50	30		FDEALN
Cc1cc(C)nc(C(C#N)C(=O)Cc2csc(N3CCNC3=O)n2)n1	ZINC000076320162	523078784	/nfs/dbraw/zinc/07/87/84/523078784.db2.gz	QRIRJQXWRVYCJA-LBPRGKRZSA-N	0	2	356.411	1.499	50	30		FDEALN
Nc1nonc1/C(=N\O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1	ZINC000014920032	132875434	/nfs/dbraw/zinc/87/54/34/132875434.db2.gz	XXKPIHVGHOWMKM-DTQAZKPQSA-N	0	2	367.753	1.171	50	30		FDEALN
COC(=O)c1[nH]c(C)c(C(=O)CC(=O)C(=O)NCc2cccnc2)c1C	ZINC000100946434	525216994	/nfs/dbraw/zinc/21/69/94/525216994.db2.gz	DXLAUSDPQQGWAY-AUWJEWJLSA-N	0	2	357.366	1.754	50	30		FDEALN
COc1ccc(NN=C2C(=O)N(C(N)=S)N=C2c2ccccc2)cc1	ZINC000005483902	518345581	/nfs/dbraw/zinc/34/55/81/518345581.db2.gz	LKBJCSIOCYZMIP-HMMYKYKNSA-N	0	2	353.407	1.953	50	30		FDEALN
CCCc1nn2c(nc(C)c(NS(=O)(=O)c3cccc(C#N)c3)c2=O)[nH]1	ZINC000009560733	219882812	/nfs/dbraw/zinc/88/28/12/219882812.db2.gz	BLDVJAOXQMAUDP-UHFFFAOYSA-N	0	2	372.410	1.763	50	30		FDEALN
CCOC(=O)C1CCN(C(O)=NS(=O)(=O)c2ccc(C)cc2)CC1	ZINC000003305986	520556372	/nfs/dbraw/zinc/55/63/72/520556372.db2.gz	BDPFLZKYPKUZGL-UHFFFAOYSA-N	0	2	354.428	1.873	50	30		FDEALN
O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)/N=C/c2cc([N+](=O)[O-])ccc2O)cc1	ZINC000020790076	527378540	/nfs/dbraw/zinc/37/85/40/527378540.db2.gz	JRIWDBPNCCULFC-DFWWSXBOSA-N	0	2	361.310	1.722	50	30		FDEALN
C/N=C1\SC(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C(=O)N1C	ZINC000012539381	220004968	/nfs/dbraw/zinc/00/49/68/220004968.db2.gz	REJQZHOOWJQNEB-PHIZWAGYSA-N	0	2	352.372	1.492	50	30		FDEALN
C/N=C1\S[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C(=O)N1C	ZINC000012539381	220004973	/nfs/dbraw/zinc/00/49/73/220004973.db2.gz	REJQZHOOWJQNEB-PHIZWAGYSA-N	0	2	352.372	1.492	50	30		FDEALN
CCOc1ccc(S(=O)(=O)N/N=C(\C)c2c(O)cc(C)oc2=O)cc1	ZINC000017075207	220203888	/nfs/dbraw/zinc/20/38/88/220203888.db2.gz	ZAZWBXDAFXWXCQ-GZTJUZNOSA-N	0	2	366.395	1.755	50	30		FDEALN
C/N=C1/S[C@H](CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1C	ZINC000013098456	518571809	/nfs/dbraw/zinc/57/18/09/518571809.db2.gz	KXVNLDDRAGZSSQ-IAFNSTAXSA-N	0	2	365.455	1.312	50	30		FDEALN
NC(=O)C(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(N)=O)C(F)(F)F	ZINC000102055310	222288665	/nfs/dbraw/zinc/28/86/65/222288665.db2.gz	PICDRBAZXJMUNX-SCSAIBSYSA-N	0	2	354.100	1.065	50	30		FDEALN
O=C1c2ccccc2C(=O)N1CC(CN1C(=O)c2ccccc2C1=O)=NO	ZINC000004795940	219607836	/nfs/dbraw/zinc/60/78/36/219607836.db2.gz	UIAXYSNCTQCQCR-UHFFFAOYSA-N	0	2	363.329	1.409	50	30		FDEALN
N#Cc1cnn(C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1N	ZINC000006623334	518378221	/nfs/dbraw/zinc/37/82/21/518378221.db2.gz	OZINWTMUTCBJRI-UHFFFAOYSA-N	0	2	373.419	1.888	50	30		FDEALN
O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=NNc1ccc([N+](=O)[O-])cc1	ZINC000101390196	570819716	/nfs/dbraw/zinc/81/97/16/570819716.db2.gz	CINQVWYPABFFEA-XSFVSMFZSA-N	0	2	367.321	1.641	50	30		FDEALN
Cn1nc(C(=O)[O-])c2c1CC[N@H+](Cc1ccc(C#CC(C)(C)O)s1)C2	ZINC000828571147	924906628	/nfs/dbraw/zinc/90/66/28/924906628.db2.gz	STTZZPYAEKRBQM-UHFFFAOYSA-N	0	2	359.451	1.861	50	30		FDEALN
Cn1nc(C(=O)[O-])c2c1CC[N@@H+](Cc1ccc(C#CC(C)(C)O)s1)C2	ZINC000828571147	924906631	/nfs/dbraw/zinc/90/66/31/924906631.db2.gz	STTZZPYAEKRBQM-UHFFFAOYSA-N	0	2	359.451	1.861	50	30		FDEALN
C[C@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)CCc1cc(=O)[nH]o1	ZINC000077517151	132188359	/nfs/dbraw/zinc/18/83/59/132188359.db2.gz	AWQQESCIQFNIKC-LBPRGKRZSA-N	0	2	354.366	1.448	50	30		FDEALN
Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)ON1C(=O)CCC1=O	ZINC000097957206	222217819	/nfs/dbraw/zinc/21/78/19/222217819.db2.gz	UWYHMPFAKMEJJA-UHFFFAOYSA-N	0	2	365.725	1.610	50	30		FDEALN
COCC/N=C1\NC(=O)C(CC(=O)Nc2ccc(OC)c(OC)c2)S1	ZINC000007786886	522829986	/nfs/dbraw/zinc/82/99/86/522829986.db2.gz	LUNLJSUBVDUNPB-ZDUSSCGKSA-N	0	2	367.427	1.266	50	30		FDEALN
COCC/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(OC)c(OC)c2)S1	ZINC000007786886	522830017	/nfs/dbraw/zinc/83/00/17/522830017.db2.gz	LUNLJSUBVDUNPB-ZDUSSCGKSA-N	0	2	367.427	1.266	50	30		FDEALN
NC(=O)C(=O)CC(=O)c1ccccc1NC1=CC(=O)C(=O)c2ccccc21	ZINC000102983179	526846001	/nfs/dbraw/zinc/84/60/01/526846001.db2.gz	GJVCIRAEJLQKJX-UHFFFAOYSA-N	0	2	362.341	1.532	50	30		FDEALN
NC(=O)C(=O)C=C(O)c1ccccc1NC1=CC(=O)C(=O)c2ccccc21	ZINC000102983179	526846008	/nfs/dbraw/zinc/84/60/08/526846008.db2.gz	GJVCIRAEJLQKJX-UHFFFAOYSA-N	0	2	362.341	1.532	50	30		FDEALN
CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccccc1	ZINC000004936610	518320474	/nfs/dbraw/zinc/32/04/74/518320474.db2.gz	MXPYUXIAIVKKJL-MRXNPFEDSA-N	0	2	372.402	1.823	50	30		FDEALN
O=C(C[C@@H]1S/C(=N\C[C@@H]2CCCO2)NC1=O)NCCc1ccccc1	ZINC000008516748	527144679	/nfs/dbraw/zinc/14/46/79/527144679.db2.gz	XXCBTFYWGKKZTM-GJZGRUSLSA-N	0	2	361.467	1.502	50	30		FDEALN
Cc1nc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)nc(N(C)C)n1	ZINC000253428117	571313278	/nfs/dbraw/zinc/31/32/78/571313278.db2.gz	HWTRIUVBWOMLNE-UHFFFAOYSA-N	0	2	352.807	1.572	50	30		FDEALN
O=C(CC1S/C(=N\C[C@H]2CCCO2)NC1=O)Nc1ccc(F)cc1	ZINC000006671671	263346739	/nfs/dbraw/zinc/34/67/39/263346739.db2.gz	SHWVWQOUYILBDO-OLZOCXBDSA-N	0	2	351.403	1.921	50	30		FDEALN
O=C(C[C@@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)Nc1ccc(F)cc1	ZINC000006671671	263346741	/nfs/dbraw/zinc/34/67/41/263346741.db2.gz	SHWVWQOUYILBDO-OLZOCXBDSA-N	0	2	351.403	1.921	50	30		FDEALN
CC(=O)Nc1c(N=Nc2cc(Cl)ccc2Cl)c(=O)[nH]n1C(C)=O	ZINC000017779075	518785338	/nfs/dbraw/zinc/78/53/38/518785338.db2.gz	BVUGKULTIQWCBI-IQFAJJLVSA-N	0	2	356.169	1.600	50	30		FDEALN
COCCNC(=O)CSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1	ZINC000032882976	519547898	/nfs/dbraw/zinc/54/78/98/519547898.db2.gz	JSOOMNZOIZNBGV-UHFFFAOYSA-N	0	2	374.422	1.172	50	30		FDEALN
CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1ccc(O)c([N+](=O)[O-])c1)N2	ZINC000105628150	525522980	/nfs/dbraw/zinc/52/29/80/525522980.db2.gz	IBQFXVFGSLSDFS-JXMROGBWSA-N	0	2	372.337	1.220	50	30		FDEALN
CC1=C2C(=NC(=O)C(C#N)[C@]23c2cc(Br)ccc2NC3=O)NN1	ZINC000585145681	551575018	/nfs/dbraw/zinc/57/50/18/551575018.db2.gz	YONAUFDHKMMZER-BJOHPYRUSA-N	0	2	372.182	1.099	50	30		FDEALN
COc1ccc(NC=C2C(=O)Oc3ccccc3C2=O)cc1-c1nn[nH]n1	ZINC000824742802	923203094	/nfs/dbraw/zinc/20/30/94/923203094.db2.gz	XKMKDMOGAILRCD-UKTHLTGXSA-N	0	2	363.333	1.973	50	30		FDEALN
COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3nccs3)c2)c1	ZINC000005861969	204227955	/nfs/dbraw/zinc/22/79/55/204227955.db2.gz	WEVFZSPDYOKFON-UHFFFAOYSA-O	0	2	354.367	1.942	50	30		FDEALN
COCC/N=C1\NC(=O)C(CC(=O)Nc2cccc([N+](=O)[O-])c2)S1	ZINC000007882732	204310542	/nfs/dbraw/zinc/31/05/42/204310542.db2.gz	KHWPPLNQNURNOZ-NSHDSACASA-N	0	2	352.372	1.157	50	30		FDEALN
COCC/N=C1\NC(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S1	ZINC000007882732	204310544	/nfs/dbraw/zinc/31/05/44/204310544.db2.gz	KHWPPLNQNURNOZ-NSHDSACASA-N	0	2	352.372	1.157	50	30		FDEALN
C/N=C1\S[C@H](CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1C	ZINC000101166935	518573096	/nfs/dbraw/zinc/57/30/96/518573096.db2.gz	KXVNLDDRAGZSSQ-MGPWXQLLSA-N	0	2	365.455	1.312	50	30		FDEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@H](c3ccccc3)C2)c1=O	ZINC000101764699	525253265	/nfs/dbraw/zinc/25/32/65/525253265.db2.gz	GIEIDMMRHMKVCE-AWEZNQCLSA-N	0	2	368.393	1.516	50	30		FDEALN
C=CCn1c(O)c(C2=NN(C(=O)CC)[C@H](c3ccccc3)C2)c(=O)[nH]c1=O	ZINC000101764699	525253274	/nfs/dbraw/zinc/25/32/74/525253274.db2.gz	GIEIDMMRHMKVCE-AWEZNQCLSA-N	0	2	368.393	1.516	50	30		FDEALN
O=C(C[C@@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)NCCc1ccccc1	ZINC000008516755	527143489	/nfs/dbraw/zinc/14/34/89/527143489.db2.gz	XXCBTFYWGKKZTM-CABCVRRESA-N	0	2	361.467	1.502	50	30		FDEALN
CC1=C2C(=NC(=O)C(C#N)[C@@]23c2cc(Br)ccc2NC3=O)NN1	ZINC000585145682	551575009	/nfs/dbraw/zinc/57/50/09/551575009.db2.gz	YONAUFDHKMMZER-PSLIRLAXSA-N	0	2	372.182	1.099	50	30		FDEALN
N#Cc1cccc(CN2C(=O)CC[C@H]2C(=O)Nc2ccc3nn[nH]c3c2)c1	ZINC000376999571	571150005	/nfs/dbraw/zinc/15/00/05/571150005.db2.gz	HGINFSUPVKMNAM-KRWDZBQOSA-N	0	2	360.377	1.959	50	30		FDEALN
C/N=C1\SC(CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1C	ZINC000013153493	518652801	/nfs/dbraw/zinc/65/28/01/518652801.db2.gz	UROHDJGJSUGJNI-DNZUHHBVSA-N	0	2	362.455	1.411	50	30		FDEALN
C/N=C1\S[C@@H](CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1C	ZINC000013153493	518652806	/nfs/dbraw/zinc/65/28/06/518652806.db2.gz	UROHDJGJSUGJNI-DNZUHHBVSA-N	0	2	362.455	1.411	50	30		FDEALN
CC1=C2C(=NC(=O)C(C#N)[C@@]23c2cc(Br)ccc2NC3=O)NN1	ZINC000585145684	551574919	/nfs/dbraw/zinc/57/49/19/551574919.db2.gz	YONAUFDHKMMZER-VFZGTOFNSA-N	0	2	372.182	1.099	50	30		FDEALN
Cc1ccc(S(=O)(=O)N=C(O)Nc2cccc(S(N)(=O)=O)c2)cc1	ZINC000004325117	204133679	/nfs/dbraw/zinc/13/36/79/204133679.db2.gz	MRLDKUSYTMXCCF-UHFFFAOYSA-N	0	2	369.424	1.357	50	30		FDEALN
CCCNC(=O)CSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1	ZINC000031610491	519447926	/nfs/dbraw/zinc/44/79/26/519447926.db2.gz	KQEIBJNPHOCADT-UHFFFAOYSA-N	0	2	358.423	1.935	50	30		FDEALN
C=C(C)C[NH+]1CCN(C[C@H](CC(=O)Nc2cccc(O)c2)C(=O)[O-])CC1	ZINC000071283264	522108876	/nfs/dbraw/zinc/10/88/76/522108876.db2.gz	JMHAHCXCISMYAR-HNNXBMFYSA-N	0	2	361.442	1.615	50	30		FDEALN
CCOc1cc(C=Nn2c(=O)c(C)n[nH]c2=S)cc([N+](=O)[O-])c1O	ZINC000008717598	518482740	/nfs/dbraw/zinc/48/27/40/518482740.db2.gz	CQNREQVZJAVBMQ-MKMNVTDBSA-N	0	2	351.344	1.504	50	30		FDEALN
N=C(N)NS(=O)(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1	ZINC000012428970	518612435	/nfs/dbraw/zinc/61/24/35/518612435.db2.gz	WQSIAGRVSUYPBV-CAOOACKPSA-N	0	2	363.355	1.223	50	30		FDEALN
O=C(CC1S/C(=N/C[C@@H]2CCCO2)NC1=O)Nc1ccc(F)cc1	ZINC000006671667	263346633	/nfs/dbraw/zinc/34/66/33/263346633.db2.gz	SHWVWQOUYILBDO-STQMWFEESA-N	0	2	351.403	1.921	50	30		FDEALN
O=C(C[C@@H]1S/C(=N/C[C@@H]2CCCO2)NC1=O)Nc1ccc(F)cc1	ZINC000006671667	263346635	/nfs/dbraw/zinc/34/66/35/263346635.db2.gz	SHWVWQOUYILBDO-STQMWFEESA-N	0	2	351.403	1.921	50	30		FDEALN
Nc1nonc1/C(=N/O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1	ZINC000008742256	518484268	/nfs/dbraw/zinc/48/42/68/518484268.db2.gz	YDIVESMSOANRJU-SSZFMOIBSA-N	0	2	367.753	1.171	50	30		FDEALN
CC(=O)Oc1ccccc1NC(=O)CC1S/C(=N\N=C(C)C)NC1=O	ZINC000075285961	522899652	/nfs/dbraw/zinc/89/96/52/522899652.db2.gz	FXUXORAVRDFIEV-CYBMUJFWSA-N	0	2	362.411	1.924	50	30		FDEALN
CC(=O)Oc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C(C)C)NC1=O	ZINC000075285961	522899660	/nfs/dbraw/zinc/89/96/60/522899660.db2.gz	FXUXORAVRDFIEV-CYBMUJFWSA-N	0	2	362.411	1.924	50	30		FDEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@H](c3ccccc3)C2)c1=O	ZINC000101456639	525221793	/nfs/dbraw/zinc/22/17/93/525221793.db2.gz	QBULVANEMXMDKQ-AWEZNQCLSA-N	0	2	354.366	1.126	50	30		FDEALN
C=CCn1c(O)c(C2=NN(C(C)=O)[C@H](c3ccccc3)C2)c(=O)[nH]c1=O	ZINC000101456639	525221804	/nfs/dbraw/zinc/22/18/04/525221804.db2.gz	QBULVANEMXMDKQ-AWEZNQCLSA-N	0	2	354.366	1.126	50	30		FDEALN
COc1ccc(NN=C2C(=O)N(C(N)=S)N=C2c2ccccc2)cc1	ZINC000101932062	209230678	/nfs/dbraw/zinc/23/06/78/209230678.db2.gz	LKBJCSIOCYZMIP-HKWRFOASSA-N	0	2	353.407	1.953	50	30		FDEALN
CCc1cc(C(=O)OC)c(NC(=O)CC2S/C(=N\C)N(C)C2=O)s1	ZINC000100640126	209215678	/nfs/dbraw/zinc/21/56/78/209215678.db2.gz	RYFDPSFBQBOYFS-GLTXTHCDSA-N	0	2	369.468	1.985	50	30		FDEALN
CCc1cc(C(=O)OC)c(NC(=O)C[C@@H]2S/C(=N\C)N(C)C2=O)s1	ZINC000100640126	209215687	/nfs/dbraw/zinc/21/56/87/209215687.db2.gz	RYFDPSFBQBOYFS-GLTXTHCDSA-N	0	2	369.468	1.985	50	30		FDEALN
C/N=C1\SC(CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)C(=O)N1C	ZINC000005156990	207085204	/nfs/dbraw/zinc/08/52/04/207085204.db2.gz	BCECWPRUPUESQP-ICFTUWFRSA-N	0	2	352.372	1.492	50	30		FDEALN
C/N=C1\S[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)C(=O)N1C	ZINC000005156990	207085209	/nfs/dbraw/zinc/08/52/09/207085209.db2.gz	BCECWPRUPUESQP-ICFTUWFRSA-N	0	2	352.372	1.492	50	30		FDEALN
COCC/N=C1/NC(=O)C(CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])S1	ZINC000007882763	207210289	/nfs/dbraw/zinc/21/02/89/207210289.db2.gz	TWUDIYWSQBWMRH-LBPRGKRZSA-N	0	2	366.399	1.466	50	30		FDEALN
COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])S1	ZINC000007882763	207210293	/nfs/dbraw/zinc/21/02/93/207210293.db2.gz	TWUDIYWSQBWMRH-LBPRGKRZSA-N	0	2	366.399	1.466	50	30		FDEALN
CCOc1cc(/C=N/n2cnnc2-n2nc(C)cc2C)cc([N+](=O)[O-])c1O	ZINC000012411362	207372382	/nfs/dbraw/zinc/37/23/82/207372382.db2.gz	CCBATISDHDONLZ-QGMBQPNBSA-N	0	2	371.357	1.975	50	30		FDEALN
N#Cc1nc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)[nH]c1C#N	ZINC000012544339	207390228	/nfs/dbraw/zinc/39/02/28/207390228.db2.gz	NGRTXEJITMPHSJ-UHFFFAOYSA-N	0	2	351.294	1.402	50	30		FDEALN
COc1ccc(S(=O)(=O)N/N=C(\C)c2c(O)cc(C)oc2=O)cc1	ZINC000017073005	518775566	/nfs/dbraw/zinc/77/55/66/518775566.db2.gz	ZGAJMCGKFWNGIY-MHWRWJLKSA-N	0	2	352.368	1.365	50	30		FDEALN
Cc1csc(C(C#N)C(=O)CSc2nnnn2C[C@H]2CCCO2)n1	ZINC000009481112	526401754	/nfs/dbraw/zinc/40/17/54/526401754.db2.gz	IPTAMBMTBZIVFS-MNOVXSKESA-N	0	2	364.456	1.586	50	30		FDEALN
Cc1csc([C@@H](C#N)C(=O)CSc2nnnn2C[C@H]2CCCO2)n1	ZINC000009481112	526401767	/nfs/dbraw/zinc/40/17/67/526401767.db2.gz	IPTAMBMTBZIVFS-MNOVXSKESA-N	0	2	364.456	1.586	50	30		FDEALN
COCC/N=C1\NC(=O)C(CC(=O)Nc2cccc([N+](=O)[O-])c2)S1	ZINC000007882733	207210016	/nfs/dbraw/zinc/21/00/16/207210016.db2.gz	KHWPPLNQNURNOZ-LLVKDONJSA-N	0	2	352.372	1.157	50	30		FDEALN
COCC/N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S1	ZINC000007882733	207210021	/nfs/dbraw/zinc/21/00/21/207210021.db2.gz	KHWPPLNQNURNOZ-LLVKDONJSA-N	0	2	352.372	1.157	50	30		FDEALN
C=CCNc1nc(C)nc2c1CCN(C(=O)CCc1cc(=O)[nH]o1)CC2	ZINC000072481310	522308068	/nfs/dbraw/zinc/30/80/68/522308068.db2.gz	MZFMRZFFTPIZCW-UHFFFAOYSA-N	0	2	357.414	1.637	50	30		FDEALN
COc1cc(/C=N/n2cnnc2-n2nc(C)cc2C)cc([N+](=O)[O-])c1O	ZINC000001068267	518227881	/nfs/dbraw/zinc/22/78/81/518227881.db2.gz	SCCKTNYZCUZQJZ-REZTVBANSA-N	0	2	357.330	1.585	50	30		FDEALN
COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(C[C@@H]3CCCO3)c2)c1	ZINC000003344441	518264800	/nfs/dbraw/zinc/26/48/00/518264800.db2.gz	PWEBSAHGXPZPIE-HNNXBMFYSA-N	0	2	354.362	1.844	50	30		FDEALN
COC(=O)C[C@H]1SC(=Nc2nc[nH]c2C(N)=O)N(c2ccccc2)C1=O	ZINC000004817906	518312934	/nfs/dbraw/zinc/31/29/34/518312934.db2.gz	KWCRWBGOSDEANQ-CMKJFOMVSA-N	0	2	373.394	1.208	50	30		FDEALN
COC(=O)CC1S/C(=N/N=C/c2ccc(OC)c(OC)c2)NC1=O	ZINC000006457902	518373531	/nfs/dbraw/zinc/37/35/31/518373531.db2.gz	QIZPQAYHSCMFKF-WIJRQFRKSA-N	0	2	351.384	1.188	50	30		FDEALN
O=C(Nc1n[nH]c(-c2nc(NC(=O)C(F)(F)F)n[nH]2)n1)C(F)(F)F	ZINC000018124909	518794528	/nfs/dbraw/zinc/79/45/28/518794528.db2.gz	KALZYKDROXSAEE-UHFFFAOYSA-N	0	2	358.162	1.241	50	30		FDEALN
O=C(Nc1n[nH]c(-c2n[nH]c(NC(=O)C(F)(F)F)n2)n1)C(F)(F)F	ZINC000018124909	518794536	/nfs/dbraw/zinc/79/45/36/518794536.db2.gz	KALZYKDROXSAEE-UHFFFAOYSA-N	0	2	358.162	1.241	50	30		FDEALN
O=C(Nc1nc(-c2n[nH]c(NC(=O)C(F)(F)F)n2)n[nH]1)C(F)(F)F	ZINC000018124909	518794543	/nfs/dbraw/zinc/79/45/43/518794543.db2.gz	KALZYKDROXSAEE-UHFFFAOYSA-N	0	2	358.162	1.241	50	30		FDEALN
N#C[C@H]1C(=O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@H]1c1cccnc1	ZINC000057531197	522104308	/nfs/dbraw/zinc/10/43/08/522104308.db2.gz	KITLSNSDVATFGU-OLZOCXBDSA-N	0	2	350.382	1.458	50	30		FDEALN
N#CC1C(=O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@H]1c1cccnc1	ZINC000057531197	522104319	/nfs/dbraw/zinc/10/43/19/522104319.db2.gz	KITLSNSDVATFGU-OLZOCXBDSA-N	0	2	350.382	1.458	50	30		FDEALN
N#CC1=C(O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@H]1c1cccnc1	ZINC000057531197	522104330	/nfs/dbraw/zinc/10/43/30/522104330.db2.gz	KITLSNSDVATFGU-OLZOCXBDSA-N	0	2	350.382	1.458	50	30		FDEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccccc3)C2)c1=O	ZINC000101764705	525252799	/nfs/dbraw/zinc/25/27/99/525252799.db2.gz	GIEIDMMRHMKVCE-CQSZACIVSA-N	0	2	368.393	1.516	50	30		FDEALN
C=CCn1c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccccc3)C2)c(=O)[nH]c1=O	ZINC000101764705	525252806	/nfs/dbraw/zinc/25/28/06/525252806.db2.gz	GIEIDMMRHMKVCE-CQSZACIVSA-N	0	2	368.393	1.516	50	30		FDEALN
Cc1csc(C(C#N)C(=O)CSc2nnnn2C[C@@H]2CCCO2)n1	ZINC000009481099	526402289	/nfs/dbraw/zinc/40/22/89/526402289.db2.gz	IPTAMBMTBZIVFS-QWRGUYRKSA-N	0	2	364.456	1.586	50	30		FDEALN
Cc1csc([C@@H](C#N)C(=O)CSc2nnnn2C[C@@H]2CCCO2)n1	ZINC000009481099	526402293	/nfs/dbraw/zinc/40/22/93/526402293.db2.gz	IPTAMBMTBZIVFS-QWRGUYRKSA-N	0	2	364.456	1.586	50	30		FDEALN
CCOc1cc(C=Nn2c(=O)c(C)n[nH]c2=S)cc([N+](=O)[O-])c1O	ZINC000334159315	676783138	/nfs/dbraw/zinc/78/31/38/676783138.db2.gz	CQNREQVZJAVBMQ-UHFFFAOYSA-N	0	2	351.344	1.130	50	30		FDEALN
NC(=O)C(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(N)=O)C(F)(F)F	ZINC000102055306	209232141	/nfs/dbraw/zinc/23/21/41/209232141.db2.gz	PICDRBAZXJMUNX-BYPYZUCNSA-N	0	2	354.100	1.065	50	30		FDEALN
C=CCNC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	ZINC000002257477	132373520	/nfs/dbraw/zinc/37/35/20/132373520.db2.gz	JUULPOAPCJDARE-FLIBITNWSA-N	0	2	350.172	1.691	50	30		FDEALN
N#Cc1nc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)[nH]c1C#N	ZINC000012544337	136152106	/nfs/dbraw/zinc/15/21/06/136152106.db2.gz	FJUGETAWRIOOOQ-UHFFFAOYSA-N	0	2	367.325	1.150	50	30		FDEALN
COC(=O)C[C@@H]1SC(=Nc2nc[nH]c2C(N)=O)N(c2ccccc2)C1=O	ZINC000004817907	518315047	/nfs/dbraw/zinc/31/50/47/518315047.db2.gz	KWCRWBGOSDEANQ-NLJQMMIASA-N	0	2	373.394	1.208	50	30		FDEALN
N#C[C@@H]1C(=O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@@H]1c1ccncc1	ZINC000057531206	522104643	/nfs/dbraw/zinc/10/46/43/522104643.db2.gz	ARCKKUFVHZRWBQ-QWHCGFSZSA-N	0	2	350.382	1.458	50	30		FDEALN
N#CC1C(=O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@@H]1c1ccncc1	ZINC000057531206	522104652	/nfs/dbraw/zinc/10/46/52/522104652.db2.gz	ARCKKUFVHZRWBQ-QWHCGFSZSA-N	0	2	350.382	1.458	50	30		FDEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@@H](c3cccs3)C2)c1=O	ZINC000101456555	525221128	/nfs/dbraw/zinc/22/11/28/525221128.db2.gz	OBYJNYBWVUDABQ-LLVKDONJSA-N	0	2	360.395	1.187	50	30		FDEALN
C=CCn1c(O)c(C2=NN(C(C)=O)[C@@H](c3cccs3)C2)c(=O)[nH]c1=O	ZINC000101456555	525221138	/nfs/dbraw/zinc/22/11/38/525221138.db2.gz	OBYJNYBWVUDABQ-LLVKDONJSA-N	0	2	360.395	1.187	50	30		FDEALN
CCCCNC(=O)C[C@H]1S/C(=N/N=C/c2ccc(OC)cc2)NC1=O	ZINC000012080329	263368878	/nfs/dbraw/zinc/36/88/78/263368878.db2.gz	NHHFNKZRQFBVTF-HIPSJFSSSA-N	0	2	362.455	1.923	50	30		FDEALN
CCCCNC(=O)CC1S/C(=N/N=C/c2ccc(OC)cc2)NC1=O	ZINC000012080329	263368881	/nfs/dbraw/zinc/36/88/81/263368881.db2.gz	NHHFNKZRQFBVTF-HIPSJFSSSA-N	0	2	362.455	1.923	50	30		FDEALN
CCCCNC(=O)C[C@@H]1S/C(=N/N=C/c2ccc(OC)cc2)NC1=O	ZINC000005978316	520628610	/nfs/dbraw/zinc/62/86/10/520628610.db2.gz	NHHFNKZRQFBVTF-YRIIZNAFSA-N	0	2	362.455	1.923	50	30		FDEALN
CCCCNC(=O)CC1S/C(=N/N=C/c2ccc(OC)cc2)NC1=O	ZINC000005978316	520628629	/nfs/dbraw/zinc/62/86/29/520628629.db2.gz	NHHFNKZRQFBVTF-YRIIZNAFSA-N	0	2	362.455	1.923	50	30		FDEALN
Nc1nonc1/C(=N/O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1	ZINC000100294897	132232237	/nfs/dbraw/zinc/23/22/37/132232237.db2.gz	XXKPIHVGHOWMKM-SSZFMOIBSA-N	0	2	367.753	1.171	50	30		FDEALN
N#CC=C([O-])[NH+]=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000006659212	518379968	/nfs/dbraw/zinc/37/99/68/518379968.db2.gz	PCIKGKFQFOBTCD-QLTQQZPISA-N	0	2	367.427	1.336	50	30		FDEALN
O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)/N=C/c2cc([N+](=O)[O-])ccc2O)cc1	ZINC000020790080	527379477	/nfs/dbraw/zinc/37/94/77/527379477.db2.gz	JRIWDBPNCCULFC-PMTMLVDSSA-N	0	2	361.310	1.722	50	30		FDEALN
Cn1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccs2)n1	ZINC000000719968	210266444	/nfs/dbraw/zinc/26/64/44/210266444.db2.gz	YAZUNALWODBOBM-NSHDSACASA-N	0	2	357.351	1.648	50	30		FDEALN
CC/N=C1\NC(=O)C(CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1	ZINC000005943512	518358330	/nfs/dbraw/zinc/35/83/30/518358330.db2.gz	KESXPLVCWUZVSH-NSHDSACASA-N	0	2	352.372	1.540	50	30		FDEALN
CC/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1	ZINC000005943512	518358343	/nfs/dbraw/zinc/35/83/43/518358343.db2.gz	KESXPLVCWUZVSH-NSHDSACASA-N	0	2	352.372	1.540	50	30		FDEALN
CC1=C2C(=NC(=O)C(C#N)[C@]23c2cc(Br)ccc2NC3=O)NN1	ZINC000585145683	551574914	/nfs/dbraw/zinc/57/49/14/551574914.db2.gz	YONAUFDHKMMZER-RFAUZJTJSA-N	0	2	372.182	1.099	50	30		FDEALN
CC1=NN(C(N)=S)C(=O)C1=NNc1ccc(C)c(Br)c1	ZINC000018115443	211192133	/nfs/dbraw/zinc/19/21/33/211192133.db2.gz	PGVDPATWAZWHMH-MHWRWJLKSA-N	0	2	354.233	1.987	50	30		FDEALN
CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C1\NC(=O)C(CC(=O)NC(N)=O)S1)C2	ZINC000004291901	518293166	/nfs/dbraw/zinc/29/31/66/518293166.db2.gz	OVPZZMJWZKQGIX-XNPXKYHPSA-N	0	2	365.459	1.361	50	30		FDEALN
CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C1\NC(=O)[C@H](CC(=O)NC(N)=O)S1)C2	ZINC000004291901	518293173	/nfs/dbraw/zinc/29/31/73/518293173.db2.gz	OVPZZMJWZKQGIX-XNPXKYHPSA-N	0	2	365.459	1.361	50	30		FDEALN
COc1cc(C=NNc2nnc(C(C)(C)C)c(=O)[nH]2)cc(OC)c1OC	ZINC000004136560	518286405	/nfs/dbraw/zinc/28/64/05/518286405.db2.gz	AICQJKDYBOXVBT-GIJQJNRQSA-N	0	2	361.402	1.934	50	30		FDEALN
CCCCNC(=O)CC1SC(NN=Cc2ccc(OC)cc2)=NC1=O	ZINC000013147158	518652704	/nfs/dbraw/zinc/65/27/04/518652704.db2.gz	NHHFNKZRQFBVTF-AWEZNQCLSA-N	0	2	362.455	1.923	50	30		FDEALN
CCCCNC(=O)C[C@H]1SC(=NN=Cc2ccc(OC)cc2)NC1=O	ZINC000252477409	571279786	/nfs/dbraw/zinc/27/97/86/571279786.db2.gz	NHHFNKZRQFBVTF-CQSZACIVSA-N	0	2	362.455	1.923	50	30		FDEALN
CCCCNC(=O)CC1SC(=NN=Cc2ccc(OC)cc2)NC1=O	ZINC000252477409	571279788	/nfs/dbraw/zinc/27/97/88/571279788.db2.gz	NHHFNKZRQFBVTF-CQSZACIVSA-N	0	2	362.455	1.923	50	30		FDEALN
C/N=C1/SC(CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)C(=O)N1C	ZINC000105789663	671604388	/nfs/dbraw/zinc/60/43/88/671604388.db2.gz	BCECWPRUPUESQP-BFWGRDPESA-N	0	2	352.372	1.492	50	30		FDEALN
C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)CCc1cc(=O)[nH]o1	ZINC000077517147	132188307	/nfs/dbraw/zinc/18/83/07/132188307.db2.gz	AWQQESCIQFNIKC-GFCCVEGCSA-N	0	2	354.366	1.448	50	30		FDEALN
C=CCN(C(=O)CCn1[nH]c(=O)ccc1=O)c1nc2c(s1)CCCC2	ZINC000032674267	519523558	/nfs/dbraw/zinc/52/35/58/519523558.db2.gz	GTDYQJQSUVREGS-UHFFFAOYSA-N	0	2	360.439	1.894	50	30		FDEALN
CCNC(=O)C[C@H]1SC(=Nc2ccc(C)c([N+](=O)[O-])c2)N(C)C1=O	ZINC000252621472	521738951	/nfs/dbraw/zinc/73/89/51/521738951.db2.gz	MZERRBVFTJYLKE-GFCCVEGCSA-N	0	2	350.400	1.991	50	30		FDEALN
N#C[C@@H]1C(=O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@H]1c1ccncc1	ZINC000057531204	522103256	/nfs/dbraw/zinc/10/32/56/522103256.db2.gz	ARCKKUFVHZRWBQ-STQMWFEESA-N	0	2	350.382	1.458	50	30		FDEALN
N#CC1C(=O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@H]1c1ccncc1	ZINC000057531204	522103284	/nfs/dbraw/zinc/10/32/84/522103284.db2.gz	ARCKKUFVHZRWBQ-STQMWFEESA-N	0	2	350.382	1.458	50	30		FDEALN
Cc1csc(C(C#N)C(=O)CSc2nnnn2C[C@@H]2CCCO2)n1	ZINC000009481107	526427779	/nfs/dbraw/zinc/42/77/79/526427779.db2.gz	IPTAMBMTBZIVFS-WDEREUQCSA-N	0	2	364.456	1.586	50	30		FDEALN
Cc1csc([C@H](C#N)C(=O)CSc2nnnn2C[C@@H]2CCCO2)n1	ZINC000009481107	526427783	/nfs/dbraw/zinc/42/77/83/526427783.db2.gz	IPTAMBMTBZIVFS-WDEREUQCSA-N	0	2	364.456	1.586	50	30		FDEALN
COC(=O)c1n[nH]c(NC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)n1	ZINC000000945067	219344768	/nfs/dbraw/zinc/34/47/68/219344768.db2.gz	UMZFIPHAVPTXOY-LLVKDONJSA-N	0	2	371.353	1.500	50	30		FDEALN
Cc1c(C#N)c(=O)n(CCc2ccccc2)c(O)c1CN1CCOCC1	ZINC000000904176	210289268	/nfs/dbraw/zinc/28/92/68/210289268.db2.gz	BDCAIDNWRCWHPK-UHFFFAOYSA-N	0	2	353.422	1.809	50	30		FDEALN
Cc1c(C#N)c(=O)n(CCc2ccccc2)c([O-])c1C[NH+]1CCOCC1	ZINC000000904176	210289271	/nfs/dbraw/zinc/28/92/71/210289271.db2.gz	BDCAIDNWRCWHPK-UHFFFAOYSA-N	0	2	353.422	1.809	50	30		FDEALN
C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3ccc(OCC)cc3)C2)c1=O	ZINC000101761778	210105737	/nfs/dbraw/zinc/10/57/37/210105737.db2.gz	HJZYCRPJHVEPRQ-ZDUSSCGKSA-N	0	2	356.382	1.266	50	30		FDEALN
C=CCn1c(O)c(C2=NN[C@H](c3ccc(OCC)cc3)C2)c(=O)[nH]c1=O	ZINC000101761778	210105741	/nfs/dbraw/zinc/10/57/41/210105741.db2.gz	HJZYCRPJHVEPRQ-ZDUSSCGKSA-N	0	2	356.382	1.266	50	30		FDEALN
Cc1ccc([C@@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1	ZINC000019961425	132893714	/nfs/dbraw/zinc/89/37/14/132893714.db2.gz	ABBZESSWESCGBN-KBPBESRZSA-N	0	2	365.393	1.139	50	30		FDEALN
Cc1ccc([C@@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)C2C#N)cc1	ZINC000019961425	132893716	/nfs/dbraw/zinc/89/37/16/132893716.db2.gz	ABBZESSWESCGBN-KBPBESRZSA-N	0	2	365.393	1.139	50	30		FDEALN
C/N=C1\SC(CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)C(=O)N1C	ZINC000005156992	518332395	/nfs/dbraw/zinc/33/23/95/518332395.db2.gz	BCECWPRUPUESQP-PHIZWAGYSA-N	0	2	352.372	1.492	50	30		FDEALN
C/N=C1\S[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)C(=O)N1C	ZINC000005156992	518332404	/nfs/dbraw/zinc/33/24/04/518332404.db2.gz	BCECWPRUPUESQP-PHIZWAGYSA-N	0	2	352.372	1.492	50	30		FDEALN
CCn1cc(/C=C/C(=O)c2c(O)n(C)c(=O)n(C)c2=O)c2ccccc21	ZINC000005369430	518342562	/nfs/dbraw/zinc/34/25/62/518342562.db2.gz	HDRIKDHTDRJCHU-MDZDMXLPSA-N	0	2	353.378	1.660	50	30		FDEALN
C=C(C)C[NH+]1CCN(C[C@H](CC(=O)NCc2ccccc2)C(=O)[O-])CC1	ZINC000071281158	518604563	/nfs/dbraw/zinc/60/45/63/518604563.db2.gz	DTCKVBKDWCUSBD-SFHVURJKSA-N	0	2	359.470	1.587	50	30		FDEALN
CCCCNC(O)=NS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(C)=O	ZINC000040116171	519640826	/nfs/dbraw/zinc/64/08/26/519640826.db2.gz	VJMIPIDHFPCPIQ-LLVKDONJSA-N	0	2	353.444	1.977	50	30		FDEALN
CC(C)NC(=O)C[C@H]1S/C(=N\N=C\c2ccc([N+](=O)[O-])cc2)NC1=O	ZINC000005013783	518325342	/nfs/dbraw/zinc/32/53/42/518325342.db2.gz	QUHGBBCYXQJICW-GGNJANJASA-N	0	2	363.399	1.431	50	30		FDEALN
CC(C)NC(=O)CC1S/C(=N\N=C\c2ccc([N+](=O)[O-])cc2)NC1=O	ZINC000005013783	518325349	/nfs/dbraw/zinc/32/53/49/518325349.db2.gz	QUHGBBCYXQJICW-GGNJANJASA-N	0	2	363.399	1.431	50	30		FDEALN
CCNC(=O)C[C@H]1S/C(=N\N=C(/C)c2ccc([N+](=O)[O-])cc2)NC1=O	ZINC000005101424	518330729	/nfs/dbraw/zinc/33/07/29/518330729.db2.gz	ACEVSLWPXJLYRM-KBSHCFNASA-N	0	2	363.399	1.433	50	30		FDEALN
CCNC(=O)CC1S/C(=N\N=C(/C)c2ccc([N+](=O)[O-])cc2)NC1=O	ZINC000005101424	518330743	/nfs/dbraw/zinc/33/07/43/518330743.db2.gz	ACEVSLWPXJLYRM-KBSHCFNASA-N	0	2	363.399	1.433	50	30		FDEALN
Cc1ccc([C@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1	ZINC000019961414	518841704	/nfs/dbraw/zinc/84/17/04/518841704.db2.gz	ABBZESSWESCGBN-ZIAGYGMSSA-N	0	2	365.393	1.139	50	30		FDEALN
Cc1ccc([C@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)C2C#N)cc1	ZINC000019961414	518841707	/nfs/dbraw/zinc/84/17/07/518841707.db2.gz	ABBZESSWESCGBN-ZIAGYGMSSA-N	0	2	365.393	1.139	50	30		FDEALN
C/N=C1/SC(CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)C(=O)N1C	ZINC000105789658	671604342	/nfs/dbraw/zinc/60/43/42/671604342.db2.gz	BCECWPRUPUESQP-AKCBPTIMSA-N	0	2	352.372	1.492	50	30		FDEALN
N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)CCc2cc(=O)[nH]o2)cc1	ZINC000218351316	120293614	/nfs/dbraw/zinc/29/36/14/120293614.db2.gz	JINHYCGJNMACPI-HZPDHXFCSA-N	0	2	357.366	1.537	50	30		FDEALN
O=C(C[C@@H]1SC(=N/N=C2/NC(=O)CS2)NC1=O)c1ccc(F)cc1	ZINC000012583206	220009815	/nfs/dbraw/zinc/00/98/15/220009815.db2.gz	UVRJSFLVZGVBCQ-JTQLQIEISA-N	0	2	366.399	1.120	50	30		FDEALN
O=C(CC1SC(=N/N=C2/NC(=O)CS2)NC1=O)c1ccc(F)cc1	ZINC000012583206	220009818	/nfs/dbraw/zinc/00/98/18/220009818.db2.gz	UVRJSFLVZGVBCQ-JTQLQIEISA-N	0	2	366.399	1.120	50	30		FDEALN
CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C1\NC(=O)C(CC(=O)NC(N)=O)S1)C2	ZINC000011859866	518575651	/nfs/dbraw/zinc/57/56/51/518575651.db2.gz	OVPZZMJWZKQGIX-PPMBKTFQSA-N	0	2	365.459	1.361	50	30		FDEALN
CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C1\NC(=O)[C@@H](CC(=O)NC(N)=O)S1)C2	ZINC000011859866	518575665	/nfs/dbraw/zinc/57/56/65/518575665.db2.gz	OVPZZMJWZKQGIX-PPMBKTFQSA-N	0	2	365.459	1.361	50	30		FDEALN
Cc1cc(C)nc([C@H](C#N)C(=O)Cc2csc(N3CCNC3=O)n2)n1	ZINC000076320167	523077905	/nfs/dbraw/zinc/07/79/05/523077905.db2.gz	QRIRJQXWRVYCJA-GFCCVEGCSA-N	0	2	356.411	1.499	50	30		FDEALN
Cc1cc(C)nc(C(C#N)C(=O)Cc2csc(N3CCNC3=O)n2)n1	ZINC000076320167	523077920	/nfs/dbraw/zinc/07/79/20/523077920.db2.gz	QRIRJQXWRVYCJA-GFCCVEGCSA-N	0	2	356.411	1.499	50	30		FDEALN
O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)/N=C/c2cc([N+](=O)[O-])ccc2O)cc1	ZINC000020790085	527377626	/nfs/dbraw/zinc/37/76/26/527377626.db2.gz	JRIWDBPNCCULFC-TXCTVGCYSA-N	0	2	361.310	1.722	50	30		FDEALN
CCc1cc(C(=O)OC)c(NC(=O)CC2S/C(=N\C)N(C)C2=O)s1	ZINC000100640125	222247704	/nfs/dbraw/zinc/24/77/04/222247704.db2.gz	RYFDPSFBQBOYFS-JRELAMLQSA-N	0	2	369.468	1.985	50	30		FDEALN
CCc1cc(C(=O)OC)c(NC(=O)C[C@H]2S/C(=N\C)N(C)C2=O)s1	ZINC000100640125	222247707	/nfs/dbraw/zinc/24/77/07/222247707.db2.gz	RYFDPSFBQBOYFS-JRELAMLQSA-N	0	2	369.468	1.985	50	30		FDEALN
O=C(c1ccccc1)c1cc(Cl)ccc1NN=C1C(=O)NC(=O)NC1=O	ZINC000005649916	518351883	/nfs/dbraw/zinc/35/18/83/518351883.db2.gz	GOKXOMPVYVRSMX-UHFFFAOYSA-N	0	2	370.752	1.705	50	30		FDEALN
N#CC=C([O-])[NH+]=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000006659226	518379285	/nfs/dbraw/zinc/37/92/85/518379285.db2.gz	PCIKGKFQFOBTCD-WWTZIWLLSA-N	0	2	367.427	1.336	50	30		FDEALN
Cc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)N3CCOCC3)S2)cc1	ZINC000013573744	525963595	/nfs/dbraw/zinc/96/35/95/525963595.db2.gz	MPNIMTVAFWOWRO-BGARDKSCSA-N	0	2	360.439	1.165	50	30		FDEALN
Cc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)N3CCOCC3)S2)cc1	ZINC000013573744	525963605	/nfs/dbraw/zinc/96/36/05/525963605.db2.gz	MPNIMTVAFWOWRO-BGARDKSCSA-N	0	2	360.439	1.165	50	30		FDEALN
C=CCO[C@H](C)C(=O)Nc1nnc(NS(=O)(=O)c2ccccc2)s1	ZINC000058367472	221116185	/nfs/dbraw/zinc/11/61/85/221116185.db2.gz	HYGDEPYUEVSNTE-SNVBAGLBSA-N	0	2	368.440	1.869	50	30		FDEALN
CC/N=C1\NC(=O)C(CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1	ZINC000005943515	518358611	/nfs/dbraw/zinc/35/86/11/518358611.db2.gz	KESXPLVCWUZVSH-LLVKDONJSA-N	0	2	352.372	1.540	50	30		FDEALN
CC/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1	ZINC000005943515	518358616	/nfs/dbraw/zinc/35/86/16/518358616.db2.gz	KESXPLVCWUZVSH-LLVKDONJSA-N	0	2	352.372	1.540	50	30		FDEALN
C/N=C1\SC(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1C	ZINC000006602390	518378011	/nfs/dbraw/zinc/37/80/11/518378011.db2.gz	XOHAPWKVCNMYKY-PHIZWAGYSA-N	0	2	352.372	1.492	50	30		FDEALN
C/N=C1\S[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1C	ZINC000006602390	518378031	/nfs/dbraw/zinc/37/80/31/518378031.db2.gz	XOHAPWKVCNMYKY-PHIZWAGYSA-N	0	2	352.372	1.492	50	30		FDEALN
CC(=O)Oc1ccccc1NC(=O)CC1S/C(=N\N=C(C)C)NC1=O	ZINC000075285960	522899312	/nfs/dbraw/zinc/89/93/12/522899312.db2.gz	FXUXORAVRDFIEV-ZDUSSCGKSA-N	0	2	362.411	1.924	50	30		FDEALN
CC(=O)Oc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C(C)C)NC1=O	ZINC000075285960	522899322	/nfs/dbraw/zinc/89/93/22/522899322.db2.gz	FXUXORAVRDFIEV-ZDUSSCGKSA-N	0	2	362.411	1.924	50	30		FDEALN
C/N=C1\SC(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C(=O)N1C	ZINC000012539380	220005338	/nfs/dbraw/zinc/00/53/38/220005338.db2.gz	REJQZHOOWJQNEB-ICFTUWFRSA-N	0	2	352.372	1.492	50	30		FDEALN
C/N=C1\S[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C(=O)N1C	ZINC000012539380	220005343	/nfs/dbraw/zinc/00/53/43/220005343.db2.gz	REJQZHOOWJQNEB-ICFTUWFRSA-N	0	2	352.372	1.492	50	30		FDEALN
N#C[C@H]1C(=O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@@H]1c1cccnc1	ZINC000057531198	221090841	/nfs/dbraw/zinc/09/08/41/221090841.db2.gz	KITLSNSDVATFGU-CHWSQXEVSA-N	0	2	350.382	1.458	50	30		FDEALN
N#CC1C(=O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@@H]1c1cccnc1	ZINC000057531198	221090845	/nfs/dbraw/zinc/09/08/45/221090845.db2.gz	KITLSNSDVATFGU-CHWSQXEVSA-N	0	2	350.382	1.458	50	30		FDEALN
N#CC1=C(O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@@H]1c1cccnc1	ZINC000057531198	221090848	/nfs/dbraw/zinc/09/08/48/221090848.db2.gz	KITLSNSDVATFGU-CHWSQXEVSA-N	0	2	350.382	1.458	50	30		FDEALN
N#C[C@H]1C(=O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@H]1c1ccncc1	ZINC000057531201	221091056	/nfs/dbraw/zinc/09/10/56/221091056.db2.gz	ARCKKUFVHZRWBQ-OLZOCXBDSA-N	0	2	350.382	1.458	50	30		FDEALN
N#CC1C(=O)NC2=NC(N3CCCCC3)=NC(=O)C2[C@H]1c1ccncc1	ZINC000057531201	221091059	/nfs/dbraw/zinc/09/10/59/221091059.db2.gz	ARCKKUFVHZRWBQ-OLZOCXBDSA-N	0	2	350.382	1.458	50	30		FDEALN
COc1cc(C=NNc2nnc(C)c(=O)[nH]2)cc(Br)c1O	ZINC000003903009	518281191	/nfs/dbraw/zinc/28/11/91/518281191.db2.gz	BFQPQKBDPXVOSS-LHHJGKSTSA-N	0	2	354.164	1.396	50	30		FDEALN
N#CC=C([O-])[NH+]=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000006659249	518380006	/nfs/dbraw/zinc/38/00/06/518380006.db2.gz	PCIKGKFQFOBTCD-PQKGRCELSA-N	0	2	367.427	1.336	50	30		FDEALN
C=C(C)C[NH+]1CCN(C[C@@H](CC(=O)Nc2cccc(O)c2)C(=O)[O-])CC1	ZINC000071283263	221338173	/nfs/dbraw/zinc/33/81/73/221338173.db2.gz	JMHAHCXCISMYAR-OAHLLOKOSA-N	0	2	361.442	1.615	50	30		FDEALN
Cc1ccc([C@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1	ZINC000019961421	518841172	/nfs/dbraw/zinc/84/11/72/518841172.db2.gz	ABBZESSWESCGBN-UONOGXRCSA-N	0	2	365.393	1.139	50	30		FDEALN
Cc1ccc([C@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)C2C#N)cc1	ZINC000019961421	518841183	/nfs/dbraw/zinc/84/11/83/518841183.db2.gz	ABBZESSWESCGBN-UONOGXRCSA-N	0	2	365.393	1.139	50	30		FDEALN
Cc1ccc(S(=O)(=O)Nc2cc3c(cc2C#N)OCO3)cc1C(N)=O	ZINC000001421127	518231055	/nfs/dbraw/zinc/23/10/55/518231055.db2.gz	PROJPCYPPZXISH-UHFFFAOYSA-N	0	2	359.363	1.495	50	30		FDEALN
COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(C[C@H]3CCCO3)c2)c1	ZINC000003344440	518264696	/nfs/dbraw/zinc/26/46/96/518264696.db2.gz	PWEBSAHGXPZPIE-OAHLLOKOSA-N	0	2	354.362	1.844	50	30		FDEALN
CCNC(=O)C[C@@H]1S/C(=N\N=C(/C)c2ccc([N+](=O)[O-])cc2)NC1=O	ZINC000005101426	518331241	/nfs/dbraw/zinc/33/12/41/518331241.db2.gz	ACEVSLWPXJLYRM-BEAUZRKQSA-N	0	2	363.399	1.433	50	30		FDEALN
CCNC(=O)CC1S/C(=N\N=C(/C)c2ccc([N+](=O)[O-])cc2)NC1=O	ZINC000005101426	518331244	/nfs/dbraw/zinc/33/12/44/518331244.db2.gz	ACEVSLWPXJLYRM-BEAUZRKQSA-N	0	2	363.399	1.433	50	30		FDEALN
CC(C)c1cccc(N2CC(=O)C(C(=O)N3CCN(CC#N)CC3)=N2)c1	ZINC000170618717	525646036	/nfs/dbraw/zinc/64/60/36/525646036.db2.gz	YDJQJKXOFYCEFM-UHFFFAOYSA-N	0	2	353.426	1.983	50	30		FDEALN
Nc1nonc1C(=NO)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1	ZINC000252638505	537250818	/nfs/dbraw/zinc/25/08/18/537250818.db2.gz	YDIVESMSOANRJU-UHFFFAOYSA-N	0	2	367.753	1.171	50	30		FDEALN
C=CCO[C@@H](C)C(=O)Nc1nnc(NS(=O)(=O)c2ccccc2)s1	ZINC000058367469	221115511	/nfs/dbraw/zinc/11/55/11/221115511.db2.gz	HYGDEPYUEVSNTE-JTQLQIEISA-N	0	2	368.440	1.869	50	30		FDEALN
CCOc1ccc(NC(=O)C(C#N)=N[N-]c2[nH+]c[nH]c2C(=O)NC)cc1	ZINC000004635230	263335180	/nfs/dbraw/zinc/33/51/80/263335180.db2.gz	LWRMSZVSVNYLER-WSDLNYQXSA-N	0	2	355.358	1.748	50	30		FDEALN
Cc1noc(C)c1S(=O)(=O)Nc1ccccc1-n1ncc(C#N)c1N	ZINC000024578414	518998136	/nfs/dbraw/zinc/99/81/36/518998136.db2.gz	MOHWFODSUJBCGY-UHFFFAOYSA-N	0	2	358.383	1.732	50	30		FDEALN
N#Cc1cc(C(=O)OCC(=O)N2CCSc3ccccc32)c(N)[nH]c1=O	ZINC000089865617	526546615	/nfs/dbraw/zinc/54/66/15/526546615.db2.gz	CZWMGKOKRRXRSP-UHFFFAOYSA-N	0	2	370.390	1.124	50	30		FDEALN
N#Cc1cccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccc3nn[nH]c3c2)c1	ZINC000376999572	571150018	/nfs/dbraw/zinc/15/00/18/571150018.db2.gz	HGINFSUPVKMNAM-QGZVFWFLSA-N	0	2	360.377	1.959	50	30		FDEALN