smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/C(=N\N=C1/NC(=O)C(CC(=O)[O-])S1)c1ccc(Br)s1	ZINC000020157681	531580388	/nfs/dbraw/zinc/58/03/88/531580388.db2.gz	AFTRTBFVYKWDRZ-LTCVEOEISA-N	-1	1	376.257	2.297	50	30		GEEAMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cccc(OC)c1OCC)CC(=O)N2	ZINC000086058048	203828591	/nfs/dbraw/zinc/82/85/91/203828591.db2.gz	QCYPSKYNKUYUCQ-GFCCVEGCSA-N	-1	1	385.445	2.377	50	30		GEEAMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCc1ccccc1C#N	ZINC000004180300	204031144	/nfs/dbraw/zinc/03/11/44/204031144.db2.gz	IPCCPGBCWYDVSF-UHFFFAOYSA-N	-1	1	393.424	2.060	50	30		GEEAMM
C#CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	ZINC000022762906	518286225	/nfs/dbraw/zinc/28/62/25/518286225.db2.gz	FCIWVZOFAQVTHJ-UHFFFAOYSA-N	-1	1	386.429	2.012	50	30		GEEAMM
C=CCN1C(=O)/C(=C\c2cc(Br)ccc2OC)C(=O)[N-]C1=S	ZINC000012362883	518830387	/nfs/dbraw/zinc/83/03/87/518830387.db2.gz	HSLUSLXCRWMSTQ-FLIBITNWSA-N	-1	1	381.251	2.270	50	30		GEEAMM
COC(=O)[C@@]1(O)C(C(=O)c2ccc(Cl)cc2)=C([O-])C(=O)N1c1ccccc1	ZINC000100779986	523843412	/nfs/dbraw/zinc/84/34/12/523843412.db2.gz	WOSXGIOYGIYJBX-IBGZPJMESA-N	-1	1	387.775	2.243	50	30		GEEAMM
CCOc1c([O-])ccc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)c1[N+](=O)[O-]	ZINC000002742909	570297677	/nfs/dbraw/zinc/29/76/77/570297677.db2.gz	PJXZCFZEHXLDKC-GIJQJNRQSA-N	-1	1	385.384	2.284	50	30		GEEAMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OC)c(OCC)c1)CC(=O)N2	ZINC000086058059	570735092	/nfs/dbraw/zinc/73/50/92/570735092.db2.gz	QXJBXXHAFDMTPO-GFCCVEGCSA-N	-1	1	385.445	2.377	50	30		GEEAMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(OC)c(OCC)c1)CC(=O)N2	ZINC000086058057	570735110	/nfs/dbraw/zinc/73/51/10/570735110.db2.gz	QXJBXXHAFDMTPO-LBPRGKRZSA-N	-1	1	385.445	2.377	50	30		GEEAMM
COc1cc(Br)c(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1O	ZINC000105640107	643213125	/nfs/dbraw/zinc/21/31/25/643213125.db2.gz	QOWRPIIQMGEATP-ABCZVMIZSA-N	-1	1	381.178	2.392	50	30		GEEAMM
COc1cc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc(Br)c1O	ZINC000003543717	204012564	/nfs/dbraw/zinc/01/25/64/204012564.db2.gz	UAYIYPULTASYHN-RDFMZFSFSA-N	-1	1	381.178	2.392	50	30		GEEAMM
O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1	ZINC000006448778	204178325	/nfs/dbraw/zinc/17/83/25/204178325.db2.gz	UNOZOLFMBOZGIE-IBOXJLQUSA-N	-1	1	382.328	2.101	50	30		GEEAMM
C=CCN1C(=O)C(=CN[C@@H](CC)Cc2c[nH]c3ccccc23)C(=O)[N-]C1=S	ZINC000006160337	518822554	/nfs/dbraw/zinc/82/25/54/518822554.db2.gz	SVRBEFGOEQGXMW-AOHITCTBSA-N	-1	1	382.489	2.392	50	30		GEEAMM
COc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@@H]2c2cccnc2)cc1	ZINC000019553003	523549350	/nfs/dbraw/zinc/54/93/50/523549350.db2.gz	LREBJRYUCMRWDM-QGZVFWFLSA-N	-1	1	382.372	2.143	50	30		GEEAMM
CC(=NNc1nnc(SCC(=O)OC(C)C)[n-]1)c1ccc2c(c1)OCO2	ZINC000006884018	570498258	/nfs/dbraw/zinc/49/82/58/570498258.db2.gz	RVRXWLYOCLFBMR-ZDLGFXPLSA-N	-1	1	377.426	2.413	50	30		GEEAMM
COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC(=O)[O-])c(OC)c1	ZINC000005408771	570585793	/nfs/dbraw/zinc/58/57/93/570585793.db2.gz	RRJPAVDOMKZEGF-GHNGSUTGSA-N	-1	1	397.383	2.210	50	30		GEEAMM
C=CCSc1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccc(F)cc1F)CC(=O)N2	ZINC000046074505	571019861	/nfs/dbraw/zinc/01/98/61/571019861.db2.gz	FHRPCZDEKRWIBS-VIFPVBQESA-N	-1	1	392.387	2.391	50	30		GEEAMM
CCOc1nc(CC)nc(NC([O-])=NS(=O)(=O)c2ccccc2Cl)n1	ZINC000001226895	642320227	/nfs/dbraw/zinc/32/02/27/642320227.db2.gz	JBMMYDPKUAVFDK-UHFFFAOYSA-N	-1	1	385.833	2.201	50	30		GEEAMM
CCOc1nc(CC)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)n1	ZINC000001226895	642320230	/nfs/dbraw/zinc/32/02/30/642320230.db2.gz	JBMMYDPKUAVFDK-UHFFFAOYSA-N	-1	1	385.833	2.201	50	30		GEEAMM
Cc1cc([O-])c(C(=O)C=Cc2cc3ccccc3nc2N2CCOCC2)c(=O)o1	ZINC000003547012	204012759	/nfs/dbraw/zinc/01/27/59/204012759.db2.gz	LFPSPQYCKBXERX-YJJPMGAVSA-N	-1	1	392.411	2.300	50	30		GEEAMM
CC(=O)[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000001794275	570268374	/nfs/dbraw/zinc/26/83/74/570268374.db2.gz	ZAENVZFNOMBUBJ-UHFFFAOYSA-N	-1	1	399.406	2.061	50	30		GEEAMM
Cc1ccc(N2C(=O)C(=CNCc3ccc(C(=O)[O-])cc3)C(=O)NC2=S)cc1	ZINC000004700832	570395080	/nfs/dbraw/zinc/39/50/80/570395080.db2.gz	AJYGNBPWKKJFBZ-XYHOIZSOSA-N	-1	1	395.440	2.328	50	30		GEEAMM
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/N=C1\NC(=O)C(CC(=O)[O-])S1	ZINC000006167182	204167816	/nfs/dbraw/zinc/16/78/16/204167816.db2.gz	MYLPBEZLXUHECQ-VGTRTNLYSA-N	-1	1	391.840	2.230	50	30		GEEAMM
C=CCSc1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1cc(F)cc(F)c1)CC(=O)N2	ZINC000035511606	519080530	/nfs/dbraw/zinc/08/05/30/519080530.db2.gz	LCIVIMNSSQIRLR-NSHDSACASA-N	-1	1	392.387	2.391	50	30		GEEAMM
C=C(C)COc1cc2oc(=O)c(CC(=O)Nc3nnn[n-]3)c(C)c2cc1Cl	ZINC000013624717	570242586	/nfs/dbraw/zinc/24/25/86/570242586.db2.gz	RHNBJYAFRYACLZ-UHFFFAOYSA-N	-1	1	389.799	2.404	50	30		GEEAMM
C=C(C)COc1cc2oc(=O)c(CC(=O)Nc3nn[n-]n3)c(C)c2cc1Cl	ZINC000013624717	570242588	/nfs/dbraw/zinc/24/25/88/570242588.db2.gz	RHNBJYAFRYACLZ-UHFFFAOYSA-N	-1	1	389.799	2.404	50	30		GEEAMM
COc1cc(Br)c(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1O	ZINC000025638465	642425599	/nfs/dbraw/zinc/42/55/99/642425599.db2.gz	QOWRPIIQMGEATP-BWPKMQGJSA-N	-1	1	381.178	2.392	50	30		GEEAMM
C=CCN1C(=O)C(=CN[C@H](CC)Cc2c[nH]c3ccccc23)C(=O)[N-]C1=S	ZINC000006160350	518822350	/nfs/dbraw/zinc/82/23/50/518822350.db2.gz	SVRBEFGOEQGXMW-RGHBXIHOSA-N	-1	1	382.489	2.392	50	30		GEEAMM
Cc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1	ZINC000022357942	525614746	/nfs/dbraw/zinc/61/47/46/525614746.db2.gz	MRLODWLAXGTZRY-UHFFFAOYSA-N	-1	1	393.490	2.266	50	30		GEEAMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1cccc(OC)c1OCC)CC(=O)N2	ZINC000086058046	570732641	/nfs/dbraw/zinc/73/26/41/570732641.db2.gz	QCYPSKYNKUYUCQ-LBPRGKRZSA-N	-1	1	385.445	2.377	50	30		GEEAMM
O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000005091496	204110549	/nfs/dbraw/zinc/11/05/49/204110549.db2.gz	YPLRCLCSESITFB-INIZCTEOSA-N	-1	1	382.328	2.258	50	30		GEEAMM
COc1cc(=O)[n-]c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1	ZINC000004999548	204101360	/nfs/dbraw/zinc/10/13/60/204101360.db2.gz	XBKCDPPTWSQTQB-UHFFFAOYSA-N	-1	1	376.463	2.321	50	30		GEEAMM
C=CCSc1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccc(OC)cc1)CC(=O)N2	ZINC000046074514	571019462	/nfs/dbraw/zinc/01/94/62/571019462.db2.gz	CPANQKODCSEVAI-LBPRGKRZSA-N	-1	1	386.433	2.121	50	30		GEEAMM
COc1cc(Br)c(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1O	ZINC000105640102	643213341	/nfs/dbraw/zinc/21/33/41/643213341.db2.gz	QOWRPIIQMGEATP-JZIMQPMSSA-N	-1	1	381.178	2.392	50	30		GEEAMM
O=C([O-])CC1S/C(=N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)NC1=O	ZINC000004543238	230835867	/nfs/dbraw/zinc/83/58/67/230835867.db2.gz	ZVSWXLSZRQGRLK-PZUDMAOCSA-N	-1	1	397.412	2.302	50	30		GEEAMM
COc1ccc(C=CC(=O)c2c(=O)[nH]c(=O)n(CCc3ccccc3)c2[O-])cc1	ZINC000009329894	523398844	/nfs/dbraw/zinc/39/88/44/523398844.db2.gz	BXONBFOQRUWMLT-FMIVXFBMSA-N	-1	1	392.411	2.390	50	30		GEEAMM
O=C([O-])CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000102525490	527590175	/nfs/dbraw/zinc/59/01/75/527590175.db2.gz	BFWUJHRHFWCTDF-HVESIFNPSA-N	-1	1	396.355	2.491	50	30		GEEAMM
O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000102581018	527608482	/nfs/dbraw/zinc/60/84/82/527608482.db2.gz	SJVQTEABOSGTRD-IBOXJLQUSA-N	-1	1	382.328	2.101	50	30		GEEAMM
C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccccc1)C(C(=O)OCC)=C(N)O2	ZINC000006589233	570485798	/nfs/dbraw/zinc/48/57/98/570485798.db2.gz	GCPIIIRZSSXXIB-LBPRGKRZSA-N	-1	1	385.445	2.306	50	30		GEEAMM
C=CCSc1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccc(F)cc1F)CC(=O)N2	ZINC000046074508	571019742	/nfs/dbraw/zinc/01/97/42/571019742.db2.gz	FHRPCZDEKRWIBS-SECBINFHSA-N	-1	1	392.387	2.391	50	30		GEEAMM
O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000016956944	207080488	/nfs/dbraw/zinc/08/04/88/207080488.db2.gz	ATCLINJZICZQQE-MRXNPFEDSA-N	-1	1	382.328	2.258	50	30		GEEAMM
N#Cc1nccnc1O[C@H]1CC[C@H]([N-]S(=O)(=O)c2cc(F)ccc2F)CC1	ZINC000253394362	209040156	/nfs/dbraw/zinc/04/01/56/209040156.db2.gz	VRDXWTNAGBDOKY-JOCQHMNTSA-N	-1	1	394.403	2.295	50	30		GEEAMM
CCOC(=O)c1c2c(sc1N/C=C1/C(=O)[N-]C(=S)NC1=O)CCCCC2	ZINC000100299951	521415477	/nfs/dbraw/zinc/41/54/77/521415477.db2.gz	LOXZZHBMPRSPGG-QGMBQPNBSA-N	-1	1	393.490	2.043	50	30		GEEAMM
CCOC(=O)c1c2c(sc1N/C=C1\C(=O)[N-]C(=S)NC1=O)CCCCC2	ZINC000100299951	521415480	/nfs/dbraw/zinc/41/54/80/521415480.db2.gz	LOXZZHBMPRSPGG-QGMBQPNBSA-N	-1	1	393.490	2.043	50	30		GEEAMM
CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)NC1=O)CCCCC2	ZINC000100299951	521415486	/nfs/dbraw/zinc/41/54/86/521415486.db2.gz	LOXZZHBMPRSPGG-QGMBQPNBSA-N	-1	1	393.490	2.043	50	30		GEEAMM
O=C(CSc1nnc(NN=Cc2ccccc2O)[n-]1)Nc1nccs1	ZINC000020494520	527049449	/nfs/dbraw/zinc/04/94/49/527049449.db2.gz	YUTAQXOESUGLNY-FRKPEAEDSA-N	-1	1	375.439	2.144	50	30		GEEAMM
C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@@H]32)C(=O)[N-]C1=S	ZINC000004624642	206227515	/nfs/dbraw/zinc/22/75/15/206227515.db2.gz	BRNARUPOMYTHDQ-RDTXWAMCSA-N	-1	1	386.433	2.376	50	30		GEEAMM
CC(=NNc1nnc(SCC(=O)OC(C)C)[n-]1)c1ccc2c(c1)OCO2	ZINC000006388995	518466694	/nfs/dbraw/zinc/46/66/94/518466694.db2.gz	RVRXWLYOCLFBMR-VCHYOVAHSA-N	-1	1	377.426	2.413	50	30		GEEAMM
COC(=O)[C@]1(O)C(C(=O)c2ccc(Cl)cc2)=C([O-])C(=O)N1c1ccccc1	ZINC000100779983	524017485	/nfs/dbraw/zinc/01/74/85/524017485.db2.gz	WOSXGIOYGIYJBX-LJQANCHMSA-N	-1	1	387.775	2.243	50	30		GEEAMM
Cc1nc2[n-]c(N(Cc3ccc(C#N)cc3)C(=O)c3ccco3)nn2c(=O)c1C	ZINC000064814034	570552393	/nfs/dbraw/zinc/55/23/93/570552393.db2.gz	OHLIMBPSCCLUTL-UHFFFAOYSA-N	-1	1	388.387	2.346	50	30		GEEAMM
COC(=O)[C@]1(OC)C(C(=O)c2ccc(OC)cc2)=C([O-])C(=O)N1c1ccccc1	ZINC000005445658	570595199	/nfs/dbraw/zinc/59/51/99/570595199.db2.gz	SFTIAGMWTXCJEP-OAQYLSRUSA-N	-1	1	397.383	2.253	50	30		GEEAMM
C=CCNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1	ZINC000008271308	206243837	/nfs/dbraw/zinc/24/38/37/206243837.db2.gz	JAFPNKDLNRCNIW-OAHLLOKOSA-N	-1	1	386.477	2.025	50	30		GEEAMM
C=CCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C1=O	ZINC000009013686	206245275	/nfs/dbraw/zinc/24/52/75/206245275.db2.gz	KHUFBDBKIUXFJM-UZLBHIALSA-N	-1	1	398.419	2.151	50	30		GEEAMM
C=CCn1c(=O)cc([O-])nc1SCC(=O)NC12CC3CC(CC(C3)C1)C2	ZINC000013116030	570240794	/nfs/dbraw/zinc/24/07/94/570240794.db2.gz	JVGCRTSUGRPDOR-UHFFFAOYSA-N	-1	1	375.494	2.312	50	30		GEEAMM
COC(=O)c1cccc(N=Cc2c(=O)[nH]c(=O)n(-c3ccc(F)cc3)c2[O-])c1C	ZINC000101649272	570828589	/nfs/dbraw/zinc/82/85/89/570828589.db2.gz	CIAUUAMQVJVOHR-LSHDLFTRSA-N	-1	1	397.362	2.216	50	30		GEEAMM
C=CCOC(=O)[C@@H]1[C@H](c2ccc(O)c(OCC)c2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000004908842	206229102	/nfs/dbraw/zinc/22/91/02/206229102.db2.gz	COPILRVWRJGMFN-OXFYSEKESA-N	-1	1	388.420	2.004	50	30		GEEAMM
C=CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OCC)c2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000004908858	206228629	/nfs/dbraw/zinc/22/86/29/206228629.db2.gz	COPILRVWRJGMFN-KNBMTAEXSA-N	-1	1	388.420	2.004	50	30		GEEAMM
CCOC(=O)C(=N[N-]c1sc(C(=O)OCC)c(C)c1C(=O)OCC)C(C)=O	ZINC000100844910	208383409	/nfs/dbraw/zinc/38/34/09/208383409.db2.gz	JEDDHRLLATYMHE-LDADJPATSA-N	-1	1	398.437	2.330	50	30		GEEAMM
Cc1ccc(C(=O)C2C(=O)C(=O)N(CC(=O)[O-])[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102619863	525943351	/nfs/dbraw/zinc/94/33/51/525943351.db2.gz	UHKSXECUZKIXPK-GROYHEBESA-N	-1	1	396.355	2.410	50	30		GEEAMM
C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@@H]32)C(=O)[N-]C1=S	ZINC000004624645	206227546	/nfs/dbraw/zinc/22/75/46/206227546.db2.gz	BRNARUPOMYTHDQ-KDOFPFPSSA-N	-1	1	386.433	2.376	50	30		GEEAMM
C=CCn1c([O-])c(C(=O)C=Cc2ccc(Br)cc2)c(=O)[nH]c1=O	ZINC000016972294	519153264	/nfs/dbraw/zinc/15/32/64/519153264.db2.gz	HFYNMPHRFCGYLT-VMPITWQZSA-N	-1	1	377.194	2.087	50	30		GEEAMM
CCOc1ccc(S(=O)(=O)[N-]c2cccc(/C(N)=N\O)c2)cc1OCC	ZINC000058061796	521211684	/nfs/dbraw/zinc/21/16/84/521211684.db2.gz	DUABQKIXCPMUCK-UHFFFAOYSA-N	-1	1	379.438	2.379	50	30		GEEAMM
COc1cc(C=NNc2nnc(-c3ccccc3)c(=O)[n-]2)cc([N+](=O)[O-])c1O	ZINC000035943840	521997317	/nfs/dbraw/zinc/99/73/17/521997317.db2.gz	FMPHVUMGTOWUPV-GIJQJNRQSA-N	-1	1	382.336	2.313	50	30		GEEAMM
Cc1ccc(C(=O)C2C(=O)C(=O)N(CC(=O)[O-])[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102619856	525940983	/nfs/dbraw/zinc/94/09/83/525940983.db2.gz	UHKSXECUZKIXPK-HVESIFNPSA-N	-1	1	396.355	2.410	50	30		GEEAMM
C=CCN1C(=O)/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)[N-]C1=S	ZINC000005067143	209120038	/nfs/dbraw/zinc/12/00/38/209120038.db2.gz	TUYBGJKHLVEMKO-PTNGSMBKSA-N	-1	1	382.401	2.198	50	30		GEEAMM
CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(CCC#N)CC3)c2c1	ZINC000036357904	519524302	/nfs/dbraw/zinc/52/43/02/519524302.db2.gz	IFWPALRFOKYRSC-LJQANCHMSA-N	-1	1	397.479	2.419	50	30		GEEAMM
COc1cc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc(Br)c1O	ZINC000034771088	521981439	/nfs/dbraw/zinc/98/14/39/521981439.db2.gz	UAYIYPULTASYHN-VQTKUKTRSA-N	-1	1	381.178	2.392	50	30		GEEAMM
O=[N+]([O-])c1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1[O-]	ZINC000036032853	527325756	/nfs/dbraw/zinc/32/57/56/527325756.db2.gz	HYNSROFRFNQYRU-XDHOZWIPSA-N	-1	1	398.427	2.132	50	30		GEEAMM
COC(=O)[C@@H]([N-]S(=O)(=O)c1cc(C#N)ccc1C)c1cc(C)c(O)c(C)c1	ZINC000096008948	208252688	/nfs/dbraw/zinc/25/26/88/208252688.db2.gz	TVIYGOHHBBSOTG-KRWDZBQOSA-N	-1	1	388.445	2.382	50	30		GEEAMM
CCN(CC)c1nc([O-])c(CC(=O)Nc2cccc(C(=O)OCC#N)c2)s1	ZINC000005832323	520567756	/nfs/dbraw/zinc/56/77/56/520567756.db2.gz	LWTFRVATAHJWDO-CQSZACIVSA-N	-1	1	388.449	2.035	50	30		GEEAMM
COc1ccc(CCNC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1OC	ZINC000001148085	570248820	/nfs/dbraw/zinc/24/88/20/570248820.db2.gz	JAIKZWMGNPIKII-UHFFFAOYSA-N	-1	1	378.450	2.447	50	30		GEEAMM
COc1ccc(CCNC([O-])=NS(=O)(=O)c2ccc(C)cc2)cc1OC	ZINC000001148085	570248823	/nfs/dbraw/zinc/24/88/23/570248823.db2.gz	JAIKZWMGNPIKII-UHFFFAOYSA-N	-1	1	378.450	2.447	50	30		GEEAMM
CCOC(=O)c1cccc(N=Cc2c([O-])n(-c3ccc(F)cc3)c(=O)[nH]c2=O)c1	ZINC000101580938	570826806	/nfs/dbraw/zinc/82/68/06/570826806.db2.gz	BDVKOHWQDJXIJM-SSDVNMTOSA-N	-1	1	397.362	2.298	50	30		GEEAMM
CCOC(=O)c1ccc(N=Cc2c([O-])n(-c3ccc(F)cc3)c(=O)[nH]c2=O)cc1	ZINC000101649163	570828731	/nfs/dbraw/zinc/82/87/31/570828731.db2.gz	DTBLQXRPLFCGBB-SSDVNMTOSA-N	-1	1	397.362	2.298	50	30		GEEAMM
C=CCSc1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccc(OC)cc1)CC(=O)N2	ZINC000046074511	571019855	/nfs/dbraw/zinc/01/98/55/571019855.db2.gz	CPANQKODCSEVAI-GFCCVEGCSA-N	-1	1	386.433	2.121	50	30		GEEAMM
C=CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)n[n-]c1=S	ZINC000005624816	206229040	/nfs/dbraw/zinc/22/90/40/206229040.db2.gz	BFSXDOGCKWIMSK-UHFFFAOYSA-N	-1	1	389.300	2.368	50	30		GEEAMM
C=CCN1C(=O)/C(=C\c2ccn(-c3cccc([N+](=O)[O-])c3)c2)C(=O)[N-]C1=S	ZINC000005101827	206229353	/nfs/dbraw/zinc/22/93/53/206229353.db2.gz	IDHGGZZAWDLFTK-DHDCSXOGSA-N	-1	1	382.401	2.198	50	30		GEEAMM
C=CCN1C(=O)/C(=C\c2ccc(N(C)C)c(Br)c2)C(=O)[N-]C1=S	ZINC000015012423	518832395	/nfs/dbraw/zinc/83/23/95/518832395.db2.gz	CKUMOTRKQILGQL-FLIBITNWSA-N	-1	1	394.294	2.328	50	30		GEEAMM
Cn1c(=O)c(-c2[n-][nH]c(=O)c2N=Nc2cccc(Cl)c2)c(O)c2ccccc21	ZINC000100353798	534668101	/nfs/dbraw/zinc/66/81/01/534668101.db2.gz	ZCFJUZVJKPXZOU-UHFFFAOYSA-N	-1	1	395.806	2.200	50	30		GEEAMM
C=CCn1c(Cc2csc(NC(=O)c3cnn4cccnc34)n2)n[n-]c1=S	ZINC000032787063	570809551	/nfs/dbraw/zinc/80/95/51/570809551.db2.gz	IFCCAOBGSCNLLT-UHFFFAOYSA-N	-1	1	398.477	2.469	50	30		GEEAMM
C=CCN1C(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)C(=O)[N-]C1=S	ZINC000001202768	209169944	/nfs/dbraw/zinc/16/99/44/209169944.db2.gz	CKUMOTRKQILGQL-DHZHZOJOSA-N	-1	1	394.294	2.328	50	30		GEEAMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OCC)c(OC)c1)CC(=O)N2	ZINC000021784119	518337580	/nfs/dbraw/zinc/33/75/80/518337580.db2.gz	BZGPGOWSCQIJAH-GFCCVEGCSA-N	-1	1	385.445	2.377	50	30		GEEAMM
CCN(CC)c1nc([O-])c(CC(=O)Nc2cccc(C(=O)OCC#N)c2)s1	ZINC000005832319	520569258	/nfs/dbraw/zinc/56/92/58/520569258.db2.gz	LWTFRVATAHJWDO-AWEZNQCLSA-N	-1	1	388.449	2.035	50	30		GEEAMM
O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1n[n-]c(C(F)(F)F)n1	ZINC000037171447	527013339	/nfs/dbraw/zinc/01/33/39/527013339.db2.gz	LQYNIBZVHSRRSX-UHFFFAOYSA-N	-1	1	375.694	2.491	50	30		GEEAMM
O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000102543741	527607286	/nfs/dbraw/zinc/60/72/86/527607286.db2.gz	DIIACTOCFUCGQO-SCDSTIRESA-N	-1	1	382.328	2.101	50	30		GEEAMM
O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1	ZINC000006448804	570424265	/nfs/dbraw/zinc/42/42/65/570424265.db2.gz	UNOZOLFMBOZGIE-UYTDBDHRSA-N	-1	1	382.328	2.101	50	30		GEEAMM
COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC(=O)[O-])c(OC)c1	ZINC000005408770	570585977	/nfs/dbraw/zinc/58/59/77/570585977.db2.gz	RRJPAVDOMKZEGF-SELCWUDQSA-N	-1	1	397.383	2.210	50	30		GEEAMM
O=S(=O)(N=C1CCCN1)c1cccc([N-]S(=O)(=O)c2cccc(F)c2)c1	ZINC000013042345	570743836	/nfs/dbraw/zinc/74/38/36/570743836.db2.gz	FEOZNTSMAAPPAN-UHFFFAOYSA-N	-1	1	397.453	2.097	50	30		GEEAMM
COc1ccc(N[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1[N-]S(C)(=O)=O	ZINC000032771547	570805089	/nfs/dbraw/zinc/80/50/89/570805089.db2.gz	GHTREHCRBIPOJH-GFCCVEGCSA-N	-1	1	388.449	2.377	50	30		GEEAMM
COc1ccc(N[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1[N-]S(C)(=O)=O	ZINC000032771545	570805171	/nfs/dbraw/zinc/80/51/71/570805171.db2.gz	GHTREHCRBIPOJH-LBPRGKRZSA-N	-1	1	388.449	2.377	50	30		GEEAMM
C=CCn1c([O-])c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)[nH]c1=S	ZINC000002439439	209170856	/nfs/dbraw/zinc/17/08/56/209170856.db2.gz	ZHKZDKAIBMZBNN-GFCCVEGCSA-N	-1	1	376.390	2.487	50	30		GEEAMM
N#Cc1ccccc1S(=O)(=O)N1CCc2c(nc(-c3ccccc3)[n-]c2=O)C1	ZINC000071764826	211059962	/nfs/dbraw/zinc/05/99/62/211059962.db2.gz	HJQFCFICDAMRQQ-UHFFFAOYSA-N	-1	1	392.440	2.056	50	30		GEEAMM
O=C([O-])CC1S/C(=N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)NC1=O	ZINC000033499109	527637692	/nfs/dbraw/zinc/63/76/92/527637692.db2.gz	IEMFLEAWJJINOK-QOSBVPTNSA-N	-1	1	388.361	2.251	50	30		GEEAMM
O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000005091495	570428683	/nfs/dbraw/zinc/42/86/83/570428683.db2.gz	YPLRCLCSESITFB-MRXNPFEDSA-N	-1	1	382.328	2.258	50	30		GEEAMM
COc1cc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc(Br)c1O	ZINC000003543719	531508110	/nfs/dbraw/zinc/50/81/10/531508110.db2.gz	UAYIYPULTASYHN-XGACYXMMSA-N	-1	1	381.178	2.392	50	30		GEEAMM
COc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@H]2c2cccnc2)cc1	ZINC000019553006	523550742	/nfs/dbraw/zinc/55/07/42/523550742.db2.gz	LREBJRYUCMRWDM-KRWDZBQOSA-N	-1	1	382.372	2.143	50	30		GEEAMM
O=C([O-])CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000102863051	527590827	/nfs/dbraw/zinc/59/08/27/527590827.db2.gz	URSWRELBESLTHJ-HVESIFNPSA-N	-1	1	396.355	2.491	50	30		GEEAMM
O=C([O-])CC1S/C(=N/N=C/c2cccc(OC(F)(F)C(F)F)c2)NC1=O	ZINC000006241226	570347908	/nfs/dbraw/zinc/34/79/08/570347908.db2.gz	RFAGTWMNHFZCNL-SJGICYCKSA-N	-1	1	393.318	2.320	50	30		GEEAMM
N#Cc1ccc(S(=O)(=O)[N-]c2cccc(OCC(=O)N3CCCC3)c2)cc1	ZINC000032628640	570710152	/nfs/dbraw/zinc/71/01/52/570710152.db2.gz	WENUNKJERCFSDC-UHFFFAOYSA-N	-1	1	385.445	2.360	50	30		GEEAMM
C=CCN1C(=O)/C(=C\c2ccn(-c3ccc([N+](=O)[O-])cc3)c2)C(=O)[N-]C1=S	ZINC000005101633	209140739	/nfs/dbraw/zinc/14/07/39/209140739.db2.gz	NFTWLYKSDHBKFF-GDNBJRDFSA-N	-1	1	382.401	2.198	50	30		GEEAMM
COC(=O)C=C1SC(=Nc2nc[n-]c2C(=O)Nc2ccc(C)cc2)N(C)C1=O	ZINC000016956720	211277695	/nfs/dbraw/zinc/27/76/95/211277695.db2.gz	OJQIDKNKPKNAEW-WHKAUBCLSA-N	-1	1	399.432	2.220	50	30		GEEAMM
COC(=O)C=C1SC(=Nc2[n-]cnc2C(=O)Nc2ccc(C)cc2)N(C)C1=O	ZINC000016956720	211277696	/nfs/dbraw/zinc/27/76/96/211277696.db2.gz	OJQIDKNKPKNAEW-WHKAUBCLSA-N	-1	1	399.432	2.220	50	30		GEEAMM
COc1cc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc(Br)c1O	ZINC000034771087	521981469	/nfs/dbraw/zinc/98/14/69/521981469.db2.gz	UAYIYPULTASYHN-NQHOJNORSA-N	-1	1	381.178	2.392	50	30		GEEAMM
Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)n3ncc(C#N)c3N)c2)c(C)c1	ZINC000002622176	209371674	/nfs/dbraw/zinc/37/16/74/209371674.db2.gz	FFTYGVPFUZIDMI-UHFFFAOYSA-N	-1	1	395.444	2.443	50	30		GEEAMM
C=CCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C1=O	ZINC000009013685	209162145	/nfs/dbraw/zinc/16/21/45/209162145.db2.gz	KHUFBDBKIUXFJM-OXQOHEQNSA-N	-1	1	398.419	2.151	50	30		GEEAMM
CCOc1c(Cl)cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1OC	ZINC000004755547	570403443	/nfs/dbraw/zinc/40/34/43/570403443.db2.gz	GZGXXRNOSLVUGB-MIUNIBSDSA-N	-1	1	385.829	2.144	50	30		GEEAMM
C=CCn1c(=O)c(C2=Nc3ccccc3S(=O)(=O)N2)c([O-])c2ccccc21	ZINC000100331732	570594118	/nfs/dbraw/zinc/59/41/18/570594118.db2.gz	LHJCMMLVXFHWOC-UHFFFAOYSA-N	-1	1	381.413	2.263	50	30		GEEAMM
O=[N+]([O-])c1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1[O-]	ZINC000252610056	571009520	/nfs/dbraw/zinc/00/95/20/571009520.db2.gz	HYNSROFRFNQYRU-UHFFFAOYSA-N	-1	1	398.427	2.132	50	30		GEEAMM
COc1cc([C@H]2C3=C(Nc4nc(N)[n-]c(=O)c42)c2ccccc2C3=O)ccc1O	ZINC000018222353	210218448	/nfs/dbraw/zinc/21/84/48/210218448.db2.gz	QRBQBLLISAKHSB-AWEZNQCLSA-N	-1	1	388.383	2.231	50	30		GEEAMM
C=CCOC(=O)[C@@H]1[C@H](c2ccc(O)c(OCC)c2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000004908852	209141158	/nfs/dbraw/zinc/14/11/58/209141158.db2.gz	COPILRVWRJGMFN-SYNHAJSKSA-N	-1	1	388.420	2.004	50	30		GEEAMM
Cc1cc([N+](=O)[O-])cc2c1NC(=O)C2=N[N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000101018786	211394530	/nfs/dbraw/zinc/39/45/30/211394530.db2.gz	IPFSJUQKSJBVTQ-UHFFFAOYSA-N	-1	1	386.280	2.488	50	30		GEEAMM
C=CCSc1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1cc(F)cc(F)c1)CC(=O)N2	ZINC000035511607	519080925	/nfs/dbraw/zinc/08/09/25/519080925.db2.gz	LCIVIMNSSQIRLR-LLVKDONJSA-N	-1	1	392.387	2.391	50	30		GEEAMM
Cn1c(=O)c(-c2[n-][nH]c(=O)c2N=Nc2ccc(Cl)cc2)c(O)c2ccccc21	ZINC000100353794	534667807	/nfs/dbraw/zinc/66/78/07/534667807.db2.gz	LIRGXTNFENASGU-UHFFFAOYSA-N	-1	1	395.806	2.200	50	30		GEEAMM
O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000102597480	527607501	/nfs/dbraw/zinc/60/75/01/527607501.db2.gz	HTKFZGAOUVPIBR-UYTDBDHRSA-N	-1	1	382.328	2.101	50	30		GEEAMM
COc1cc(C=NNc2nnc(-c3ccccc3)c(=O)[n-]2)cc([N+](=O)[O-])c1O	ZINC000031843535	570506626	/nfs/dbraw/zinc/50/66/26/570506626.db2.gz	FMPHVUMGTOWUPV-NVMNQCDNSA-N	-1	1	382.336	2.313	50	30		GEEAMM
CCOc1c(Cl)cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1OC	ZINC000006498090	531526115	/nfs/dbraw/zinc/52/61/15/531526115.db2.gz	GZGXXRNOSLVUGB-RGOWCBCBSA-N	-1	1	385.829	2.144	50	30		GEEAMM
CCn1nc(C(=O)[O-])c2c1CC[C@@H](N1CCN(Cc3ccccc3C#N)CC1)C2	ZINC000067973791	211031949	/nfs/dbraw/zinc/03/19/49/211031949.db2.gz	JTGDPQCDEFUAQC-GOSISDBHSA-N	-1	1	393.491	2.148	50	30		GEEAMM
Cc1ccc(N2C(=O)C(=CNCc3ccc(C(=O)[O-])cc3)C(=O)NC2=S)cc1	ZINC000004700831	570394872	/nfs/dbraw/zinc/39/48/72/570394872.db2.gz	AJYGNBPWKKJFBZ-BTZNOAQDSA-N	-1	1	395.440	2.328	50	30		GEEAMM
O=C([O-])CC1S/C(=N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)NC1=O	ZINC000008722305	570538046	/nfs/dbraw/zinc/53/80/46/570538046.db2.gz	FPVSTMRVJMXSIN-TVYFDWKESA-N	-1	1	388.361	2.251	50	30		GEEAMM
CCn1nc(C(=O)[O-])c2c1CC[C@H](N1CCN(Cc3ccccc3C#N)CC1)C2	ZINC000067973793	211031373	/nfs/dbraw/zinc/03/13/73/211031373.db2.gz	JTGDPQCDEFUAQC-SFHVURJKSA-N	-1	1	393.491	2.148	50	30		GEEAMM
CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(CCC#N)CC3)c2c1	ZINC000036357903	519524825	/nfs/dbraw/zinc/52/48/25/519524825.db2.gz	IFWPALRFOKYRSC-IBGZPJMESA-N	-1	1	397.479	2.419	50	30		GEEAMM
COc1cc([N+](=O)[O-])cc(/C=N/NC(=S)Nc2cccc(C(=O)[O-])c2)c1O	ZINC000027528113	522973578	/nfs/dbraw/zinc/97/35/78/522973578.db2.gz	LMQJAVDLSSXXLS-CAOOACKPSA-N	-1	1	390.377	2.328	50	30		GEEAMM
N#Cc1cccc(S(=O)(=O)[N-]c2cccc(OCC(=O)N3CCCC3)c2)c1	ZINC000032628642	570710281	/nfs/dbraw/zinc/71/02/81/570710281.db2.gz	SXTGGZGHFMFGRN-UHFFFAOYSA-N	-1	1	385.445	2.360	50	30		GEEAMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(OCC)c(OC)c1)CC(=O)N2	ZINC000021784115	518336802	/nfs/dbraw/zinc/33/68/02/518336802.db2.gz	BZGPGOWSCQIJAH-LBPRGKRZSA-N	-1	1	385.445	2.377	50	30		GEEAMM
C=CCSc1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1cc(F)ccc1F)CC(=O)N2	ZINC000035511609	519081458	/nfs/dbraw/zinc/08/14/58/519081458.db2.gz	DRNVHSSHYBBILH-SECBINFHSA-N	-1	1	392.387	2.391	50	30		GEEAMM
O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000102597486	527607811	/nfs/dbraw/zinc/60/78/11/527607811.db2.gz	HTKFZGAOUVPIBR-IBOXJLQUSA-N	-1	1	382.328	2.101	50	30		GEEAMM
O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000102581013	527608346	/nfs/dbraw/zinc/60/83/46/527608346.db2.gz	SJVQTEABOSGTRD-UYTDBDHRSA-N	-1	1	382.328	2.101	50	30		GEEAMM
CC(=NNc1nnc(SCC(=O)NC(C)(C)C)[n-]1)c1ccc2c(c1)OCO2	ZINC000020159844	570245180	/nfs/dbraw/zinc/24/51/80/570245180.db2.gz	OMYOYWCXYJBLFP-KEBDBYFISA-N	-1	1	390.469	2.376	50	30		GEEAMM
COc1ccc(N[C@H](C)C(=O)Nc2ccccc2C#N)cc1[N-]S(C)(=O)=O	ZINC000032771539	570805099	/nfs/dbraw/zinc/80/50/99/570805099.db2.gz	GPRXAYJYAXNMFH-GFCCVEGCSA-N	-1	1	388.449	2.377	50	30		GEEAMM
Cc1cc(S(=O)(=O)N(C)C)cc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1C	ZINC000007728315	571025515	/nfs/dbraw/zinc/02/55/15/571025515.db2.gz	RQTQWEKAYLLUEV-UHFFFAOYSA-N	-1	1	393.490	2.226	50	30		GEEAMM
O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000016974980	221374606	/nfs/dbraw/zinc/37/46/06/221374606.db2.gz	BHLFSKOAFZMPLR-INIZCTEOSA-N	-1	1	382.328	2.258	50	30		GEEAMM
COc1cccc(-c2ccc(=O)n(CC(=O)Nc3n[n-]c(C(F)(F)F)n3)n2)c1	ZINC000095473839	525711740	/nfs/dbraw/zinc/71/17/40/525711740.db2.gz	AIUOULFLUSGKAI-UHFFFAOYSA-N	-1	1	394.313	2.344	50	30		GEEAMM
COc1cccc(NN=C2C(=O)[N-]N(C)C2=NC(=O)c2ccc(Cl)cc2)c1	ZINC000006056723	570230984	/nfs/dbraw/zinc/23/09/84/570230984.db2.gz	UQTLFTFYXAOITJ-OXRQBELGSA-N	-1	1	385.811	2.332	50	30		GEEAMM
N#CC(=C1[N-]S(=O)(=O)c2ccccc21)c1nc2cc(Cl)ccc2c(=O)[nH]1	ZINC000006383097	570402827	/nfs/dbraw/zinc/40/28/27/570402827.db2.gz	PZQUFKGEBWCLBY-GFCCVEGCSA-N	-1	1	384.804	2.375	50	30		GEEAMM
N#CC(=C1[N-]S(=O)(=O)c2ccccc21)c1nc2cc(Cl)ccc2c(=O)[nH]1	ZINC000006383098	570402869	/nfs/dbraw/zinc/40/28/69/570402869.db2.gz	PZQUFKGEBWCLBY-LBPRGKRZSA-N	-1	1	384.804	2.375	50	30		GEEAMM
CCCCc1c(C)nc2[n-]c(N(Cc3cccc(C#N)c3)C(C)=O)nn2c1=O	ZINC000101878774	570837858	/nfs/dbraw/zinc/83/78/58/570837858.db2.gz	WJXNWEQMSXSUEX-UHFFFAOYSA-N	-1	1	378.436	2.493	50	30		GEEAMM
C=CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OCC)c2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000004908847	212079726	/nfs/dbraw/zinc/07/97/26/212079726.db2.gz	COPILRVWRJGMFN-RIFZZMRRSA-N	-1	1	388.420	2.004	50	30		GEEAMM
CC1(C)CC(=O)C2=C(C1)Nc1nc(N)[n-]c(=O)c1[C@H]2c1ccc2c(c1)OCO2	ZINC000018222316	221390438	/nfs/dbraw/zinc/39/04/38/221390438.db2.gz	KFCCBKOVBDWYMH-AWEZNQCLSA-N	-1	1	380.404	2.281	50	30		GEEAMM
COc1cc([C@@H]2C3=C(Nc4nc(N)[n-]c(=O)c42)c2ccccc2C3=O)ccc1O	ZINC000018222355	221391220	/nfs/dbraw/zinc/39/12/20/221391220.db2.gz	QRBQBLLISAKHSB-CQSZACIVSA-N	-1	1	388.383	2.231	50	30		GEEAMM
C=CCSc1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1cc(F)ccc1F)CC(=O)N2	ZINC000035511608	519081522	/nfs/dbraw/zinc/08/15/22/519081522.db2.gz	DRNVHSSHYBBILH-VIFPVBQESA-N	-1	1	392.387	2.391	50	30		GEEAMM
O=C([O-])CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000102525498	527590521	/nfs/dbraw/zinc/59/05/21/527590521.db2.gz	BFWUJHRHFWCTDF-GROYHEBESA-N	-1	1	396.355	2.491	50	30		GEEAMM
COC(=O)[C@@]1(OC)C(C(=O)c2ccc(OC)cc2)=C([O-])C(=O)N1c1ccccc1	ZINC000005445661	570595057	/nfs/dbraw/zinc/59/50/57/570595057.db2.gz	SFTIAGMWTXCJEP-NRFANRHFSA-N	-1	1	397.383	2.253	50	30		GEEAMM
COc1cc(Br)c(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1O	ZINC000025638471	642425664	/nfs/dbraw/zinc/42/56/64/642425664.db2.gz	QOWRPIIQMGEATP-NHZBNJEXSA-N	-1	1	381.178	2.392	50	30		GEEAMM
C=CCNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1	ZINC000008271313	212095852	/nfs/dbraw/zinc/09/58/52/212095852.db2.gz	JAFPNKDLNRCNIW-HNNXBMFYSA-N	-1	1	386.477	2.025	50	30		GEEAMM
COC(=O)[C@H]([N-]S(=O)(=O)c1cc(C#N)ccc1C)c1cc(C)c(O)c(C)c1	ZINC000096008949	222370840	/nfs/dbraw/zinc/37/08/40/222370840.db2.gz	TVIYGOHHBBSOTG-QGZVFWFLSA-N	-1	1	388.445	2.382	50	30		GEEAMM
Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2n[n-]c(C(F)(F)F)n2)no1	ZINC000036744344	525208121	/nfs/dbraw/zinc/20/81/21/525208121.db2.gz	XRNRDNKMOYQQKS-ZCFIWIBFSA-N	-1	1	378.336	2.468	50	30		GEEAMM
Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2n[n-]c(C(F)(F)F)n2)no1	ZINC000036744346	525228531	/nfs/dbraw/zinc/22/85/31/525228531.db2.gz	XRNRDNKMOYQQKS-LURJTMIESA-N	-1	1	378.336	2.468	50	30		GEEAMM
O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000102543750	527608282	/nfs/dbraw/zinc/60/82/82/527608282.db2.gz	DIIACTOCFUCGQO-CFBLSMTOSA-N	-1	1	382.328	2.101	50	30		GEEAMM
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/N=C1\NC(=O)C(CC(=O)[O-])S1	ZINC000005023389	570400250	/nfs/dbraw/zinc/40/02/50/570400250.db2.gz	MYLPBEZLXUHECQ-MEBUONCMSA-N	-1	1	391.840	2.230	50	30		GEEAMM
CS(=O)(=O)c1nc2ccc([N-]S(=O)(=O)c3ccc(C#N)cc3)cc2s1	ZINC000033298944	570962968	/nfs/dbraw/zinc/96/29/68/570962968.db2.gz	ZKHDSNZXGWHTKM-UHFFFAOYSA-N	-1	1	393.471	2.372	50	30		GEEAMM
C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccccc1)C(C(=O)OCC)=C(N)O2	ZINC000006589232	212081279	/nfs/dbraw/zinc/08/12/79/212081279.db2.gz	GCPIIIRZSSXXIB-GFCCVEGCSA-N	-1	1	385.445	2.306	50	30		GEEAMM
O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000016956943	221374393	/nfs/dbraw/zinc/37/43/93/221374393.db2.gz	ATCLINJZICZQQE-INIZCTEOSA-N	-1	1	382.328	2.258	50	30		GEEAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N=C3CCCN3)cc2)cc1	ZINC000032855674	525608749	/nfs/dbraw/zinc/60/87/49/525608749.db2.gz	NIKBQHUPPPEDGG-UHFFFAOYSA-N	-1	1	393.490	2.266	50	30		GEEAMM
O=C([O-])CC1S/C(=N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)NC1=O	ZINC000033499106	527632454	/nfs/dbraw/zinc/63/24/54/527632454.db2.gz	IEMFLEAWJJINOK-TVYFDWKESA-N	-1	1	388.361	2.251	50	30		GEEAMM
CCCCc1c(C)nc2[n-]c(N(Cc3ccc(C#N)cc3)C(C)=O)nn2c1=O	ZINC000101878706	570837905	/nfs/dbraw/zinc/83/79/05/570837905.db2.gz	CQNSGYRTIGRSRP-UHFFFAOYSA-N	-1	1	378.436	2.493	50	30		GEEAMM
O=C([O-])CC1S/C(=N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)NC1=O	ZINC000004543237	570854591	/nfs/dbraw/zinc/85/45/91/570854591.db2.gz	ZVSWXLSZRQGRLK-BBJIBYMTSA-N	-1	1	397.412	2.302	50	30		GEEAMM
C/C(=N\N=C1/NC(=O)C(CC(=O)[O-])S1)c1ccc(Br)s1	ZINC000020157684	531580432	/nfs/dbraw/zinc/58/04/32/531580432.db2.gz	AFTRTBFVYKWDRZ-ZKHZFVRRSA-N	-1	1	376.257	2.297	50	30		GEEAMM
CN(C)S(=O)(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)c(C#N)c2)c1	ZINC000024375343	531603151	/nfs/dbraw/zinc/60/31/51/531603151.db2.gz	LETDDVMDDYDGPK-UHFFFAOYSA-N	-1	1	399.881	2.263	50	30		GEEAMM
O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000016974986	221374507	/nfs/dbraw/zinc/37/45/07/221374507.db2.gz	BHLFSKOAFZMPLR-MRXNPFEDSA-N	-1	1	382.328	2.258	50	30		GEEAMM
Cc1nc(-c2ccccn2)[n-]c(=O)c1CC(=O)N(CCC#N)Cc1ccco1	ZINC000058195860	570718463	/nfs/dbraw/zinc/71/84/63/570718463.db2.gz	BSYCFXJGOJJFGR-UHFFFAOYSA-N	-1	1	377.404	2.218	50	30		GEEAMM
COc1ccc(N[C@@H](C)C(=O)Nc2ccccc2C#N)cc1[N-]S(C)(=O)=O	ZINC000032771537	570805132	/nfs/dbraw/zinc/80/51/32/570805132.db2.gz	GPRXAYJYAXNMFH-LBPRGKRZSA-N	-1	1	388.449	2.377	50	30		GEEAMM
C=CCN1C(=O)C(=CNc2ccc(Cc3ccncc3)cc2)C(=O)[N-]C1=S	ZINC000013165832	518822524	/nfs/dbraw/zinc/82/25/24/518822524.db2.gz	UTFGRBFCIFXZRH-GHRIWEEISA-N	-1	1	378.457	2.398	50	30		GEEAMM
O=C([O-])CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000102863056	527590385	/nfs/dbraw/zinc/59/03/85/527590385.db2.gz	URSWRELBESLTHJ-GROYHEBESA-N	-1	1	396.355	2.491	50	30		GEEAMM
O=C([O-])CC1S/C(=N/N=C/c2cccc(OC(F)(F)C(F)F)c2)NC1=O	ZINC000006241224	570347889	/nfs/dbraw/zinc/34/78/89/570347889.db2.gz	RFAGTWMNHFZCNL-JOHFULMTSA-N	-1	1	393.318	2.320	50	30		GEEAMM
C=CCN1C(=O)/C(=C\c2ccccc2I)C(=O)[N-]C1=S	ZINC000012343730	570394917	/nfs/dbraw/zinc/39/49/17/570394917.db2.gz	ZLIZQMQIPPRCAZ-NTMALXAHSA-N	-1	1	398.225	2.104	50	30		GEEAMM