smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)c1nc2n(n1)C[C@H](NS(=O)(=O)c1cc(C#N)ccc1Cl)CC2	ZINC000184809098	532334847	/nfs/dbraw/zinc/33/48/47/532334847.db2.gz	JWBFFKNBTFKIFQ-GFCCVEGCSA-N	0	0	379.873	2.220	10	30		GEEERN
Cc1c(C(=O)N(C)C)oc2c1/C(=N/NS(=O)(=O)c1ccc(F)cc1)CCC2	ZINC000040826102	205072961	/nfs/dbraw/zinc/07/29/61/205072961.db2.gz	OMMUEBNMXPZJPG-XSFVSMFZSA-N	0	0	393.440	2.448	10	30		GEEERN
Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N(C)CCC#N)CC2)cc1	ZINC000002499891	534207928	/nfs/dbraw/zinc/20/79/28/534207928.db2.gz	XZRYDGHSVVHPSY-UHFFFAOYSA-N	0	0	377.510	2.452	10	30		GEEERN
C/C(=N/OCC(=O)OCC(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	ZINC000038288717	518454596	/nfs/dbraw/zinc/45/45/96/518454596.db2.gz	BCIAUXJBTGVYCN-MTJSOVHGSA-N	0	0	399.355	2.311	10	30		GEEERN
CCOc1cc([C@@H]2C3C(=O)CCCC3=Nc3nc(C(=O)OC)nn32)ccc1OC	ZINC000013121678	528333579	/nfs/dbraw/zinc/33/35/79/528333579.db2.gz	IFPHOIBZIZYVSI-QGZVFWFLSA-N	0	0	398.419	2.494	10	30		GEEERN
C#CCOC[C@H](O)C[NH2+][C@H](c1nc(-c2ccc3c(c2)OCO3)no1)[C@H](C)CC	ZINC000104985890	570911178	/nfs/dbraw/zinc/91/11/78/570911178.db2.gz	GFEPFYPAYDNANK-SIIHOXLZSA-N	0	0	387.436	2.153	10	30		GEEERN
N#Cc1ccc(NC(=O)C(=O)N2CCO[C@@H](c3nccs3)C2)cc1Cl	ZINC000110876938	643322051	/nfs/dbraw/zinc/32/20/51/643322051.db2.gz	CTMKCRCXUXFKST-CYBMUJFWSA-N	0	0	376.825	2.207	10	30		GEEERN
CCOCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C[C@@H]1CC	ZINC000116899060	643474937	/nfs/dbraw/zinc/47/49/37/643474937.db2.gz	SZPJJLZLGMTKNE-HNNXBMFYSA-N	0	0	385.917	2.333	10	30		GEEERN
CCO[C@H]1C[C@H](NS(=O)(=O)c2ccc(Cl)cc2C#N)C12CCOCC2	ZINC000185148923	645036342	/nfs/dbraw/zinc/03/63/42/645036342.db2.gz	LCBWDEFUNZXDGD-HOTGVXAUSA-N	0	0	384.885	2.464	10	30		GEEERN
CC(C)c1nnc2n1C[C@@H](NS(=O)(=O)c1cc(C#N)ccc1Cl)CC2	ZINC000185718758	645051997	/nfs/dbraw/zinc/05/19/97/645051997.db2.gz	BDJNNIHWBGINAH-LBPRGKRZSA-N	0	0	379.873	2.220	10	30		GEEERN
COCCCNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@H]1c1cccc(Br)c1	ZINC000250525667	645563968	/nfs/dbraw/zinc/56/39/68/645563968.db2.gz	QHITWEYTUQIINU-SOUVJXGZSA-N	0	0	379.254	2.414	10	30		GEEERN
Cc1ccc(S(=O)(=O)OCCOCCN2C(=O)c3ccccc3C2=O)cc1	ZINC000390824799	231048488	/nfs/dbraw/zinc/04/84/88/231048488.db2.gz	QOLSFSQNQNPHJT-UHFFFAOYSA-N	0	0	389.429	2.013	10	30		GEEERN
C[C@@H](NC(=O)C(=O)Nc1ccn(CCC#N)n1)c1ccccc1Br	ZINC000123494481	532099686	/nfs/dbraw/zinc/09/96/86/532099686.db2.gz	AXAODBDGWFAMLB-LLVKDONJSA-N	0	0	390.241	2.375	10	30		GEEERN
N#Cc1nc(N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)ccc1Cl	ZINC000301155886	532741854	/nfs/dbraw/zinc/74/18/54/532741854.db2.gz	RKCUIATWPVLCEC-UHFFFAOYSA-N	0	0	380.832	2.257	10	30		GEEERN
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1/N=C/c1cccc(I)c1	ZINC000005092099	204110945	/nfs/dbraw/zinc/11/09/45/204110945.db2.gz	BJESTCZWTBUTHC-TVEGPVAASA-N	0	0	392.196	2.432	10	30		GEEERN
O=[N+]([O-])c1ccc(/C=N/c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1	ZINC000004964233	204097100	/nfs/dbraw/zinc/09/71/00/204097100.db2.gz	PSBRMIXCTLCQAB-QGOAFFKASA-N	0	0	375.406	2.366	10	30		GEEERN
CCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000044405718	205085189	/nfs/dbraw/zinc/08/51/89/205085189.db2.gz	VKTRCGYRHHVHRW-MRXNPFEDSA-O	0	0	398.457	2.481	10	30		GEEERN
Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2c1C(=NNC(=N)N)CCC2	ZINC000040825023	205072670	/nfs/dbraw/zinc/07/26/70/205072670.db2.gz	VAPHFJWFAUWLQK-FSJBWODESA-N	0	0	383.408	2.135	10	30		GEEERN
COc1ccc(OC)c(NC(=O)c2oc3c(c2C)C(=NNC(=N)N)CCC3)c1	ZINC000040824752	205072777	/nfs/dbraw/zinc/07/27/77/205072777.db2.gz	YGNBNSHXLAFTFY-FSJBWODESA-N	0	0	385.424	2.381	10	30		GEEERN
CCn1c2ccccc2nc1[C@@H](C#N)c1cnn(CC(=O)OC)c(=O)c1Cl	ZINC000026511205	221642563	/nfs/dbraw/zinc/64/25/63/221642563.db2.gz	ICYXWZFAENQSHH-NSHDSACASA-N	0	0	385.811	2.095	10	30		GEEERN
CC(N=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1ccccc1O	ZINC000098081776	518454043	/nfs/dbraw/zinc/45/40/43/518454043.db2.gz	ZNWKPASUJMUIJZ-IWIPYMOSSA-N	0	0	397.483	2.240	10	30		GEEERN
COc1cc(Br)c2c3c1O[C@@H]1CC(=O)C=C[C@]31CCN(C=O)C2	ZINC000034009410	522024089	/nfs/dbraw/zinc/02/40/89/522024089.db2.gz	VYCRYYLXLRMMQK-RHSMWYFYSA-N	0	0	378.222	2.348	10	30		GEEERN
CN(C)c1ccc(C=[NH+][N-]c2nnc(SCC(=O)NC(C)(C)C)[nH]2)cc1	ZINC000005901127	522134576	/nfs/dbraw/zinc/13/45/76/522134576.db2.gz	GQEIWJKQVDMOTN-VCHYOVAHSA-N	0	0	375.502	2.324	10	30		GEEERN
C=CCn1c(=O)c2nc(Cc3ccc(NC(C)=O)cc3)[nH]c2n(CCCC)c1=O	ZINC000015677757	570248966	/nfs/dbraw/zinc/24/89/66/570248966.db2.gz	XFOWZKUTPKXWIE-UHFFFAOYSA-N	0	0	395.463	2.422	10	30	in-vivo	GEEERN
CCCS(=O)(=O)OCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O	ZINC000226859257	570461863	/nfs/dbraw/zinc/46/18/63/570461863.db2.gz	RJRIIMKKNVPFDZ-UHFFFAOYSA-N	0	0	392.389	2.100	10	30		GEEERN
CCn1cnnc1C1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1	ZINC000106368383	643229345	/nfs/dbraw/zinc/22/93/45/643229345.db2.gz	ZJUFWQSRIBPBKA-UHFFFAOYSA-N	0	0	379.873	2.391	10	30		GEEERN
CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)N[C@H](C)C#N	ZINC000125889303	643714832	/nfs/dbraw/zinc/71/48/32/643714832.db2.gz	XUSPPTIWZGAFET-MFKMUULPSA-N	0	0	384.299	2.329	10	30		GEEERN
COC(=O)c1cc(S(=O)(=O)N[C@H](C)C#N)c(Br)cc1Cl	ZINC000160637650	644204298	/nfs/dbraw/zinc/20/42/98/644204298.db2.gz	LNEQCBMFUAQHFF-ZCFIWIBFSA-N	0	0	381.635	2.079	10	30		GEEERN
CC(C)c1nnc2n1C[C@@H](NS(=O)(=O)c1cccc(Cl)c1C#N)CC2	ZINC000181724168	644944990	/nfs/dbraw/zinc/94/49/90/644944990.db2.gz	GMOIIXQEEBBATE-NSHDSACASA-N	0	0	379.873	2.220	10	30		GEEERN
CCO[C@H]1C[C@@H](NS(=O)(=O)c2ccc(C#N)c(Cl)c2)C12CCOCC2	ZINC000185150212	645037104	/nfs/dbraw/zinc/03/71/04/645037104.db2.gz	ZBLJWOSJKKGVLR-CVEARBPZSA-N	0	0	384.885	2.464	10	30		GEEERN
CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](CNc2ncc(Br)cc2C#N)C1	ZINC000702777623	653320150	/nfs/dbraw/zinc/32/01/50/653320150.db2.gz	CSOWBVFMHYGHPY-WCQYABFASA-N	0	0	397.273	2.355	10	30		GEEERN
Cn1cc([C@H]2CCN(S(=O)(=O)c3cc(Br)cc(C#N)c3)C2)cn1	ZINC000155223833	531666708	/nfs/dbraw/zinc/66/67/08/531666708.db2.gz	NHBBABPVYHDZCP-LBPRGKRZSA-N	0	0	395.282	2.232	10	30		GEEERN
C[C@H](NC(=O)C(=O)Nc1ccn(CCC#N)n1)c1ccccc1Br	ZINC000123494243	532099925	/nfs/dbraw/zinc/09/99/25/532099925.db2.gz	AXAODBDGWFAMLB-NSHDSACASA-N	0	0	390.241	2.375	10	30		GEEERN
Cn1ncc(NC2CCN(c3ccc(C#N)cc3)CC2)c(Br)c1=O	ZINC000301252243	532746040	/nfs/dbraw/zinc/74/60/40/532746040.db2.gz	SCAPICHNPNAZPO-UHFFFAOYSA-N	0	0	388.269	2.495	10	30		GEEERN
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O	ZINC000005091996	204110992	/nfs/dbraw/zinc/11/09/92/204110992.db2.gz	POKZOMZXZUKMTB-YUAGWOBUSA-N	0	0	377.194	2.001	10	30		GEEERN
CCOC(=O)[C@@]1(C#N)[C@@H](/C=C/c2ccccc2)C(OC)(OC)C1(OC)OC	ZINC000019944878	521176217	/nfs/dbraw/zinc/17/62/17/521176217.db2.gz	KKGGNFRPXOFJLG-FOTOHKNYSA-N	0	0	375.421	2.381	10	30		GEEERN
CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc(Br)cc2)c1=O	ZINC000004302667	526886809	/nfs/dbraw/zinc/88/68/09/526886809.db2.gz	WHIVMYGKOXNFCU-QGMBQPNBSA-N	0	0	375.230	2.228	10	30		GEEERN
C=C1C(=O)O[C@@H]2CC(=O)n3ccc(c32)COC(=O)[C@](C)(OC(C)=O)[C@H](C)[C@@H]1C	ZINC000006067059	570232831	/nfs/dbraw/zinc/23/28/31/570232831.db2.gz	HKLADSWGNVREOU-FZJKJZFMSA-N	0	0	389.404	2.323	10	30		GEEERN
N#Cc1ccc(CN2CCN(c3ccc4nncn4n3)CC2)c(Br)c1	ZINC000181092165	532290383	/nfs/dbraw/zinc/29/03/83/532290383.db2.gz	BSPAGUQGAFOZPB-UHFFFAOYSA-N	0	0	398.268	2.081	10	30		GEEERN
CO[C@H]1C[C@H](c2nc(C)no2)N(S(=O)(=O)c2ccc(Cl)cc2C#N)C1	ZINC000189191203	532351292	/nfs/dbraw/zinc/35/12/92/532351292.db2.gz	HEPUUIKTSHCRKL-QWHCGFSZSA-N	0	0	382.829	2.054	10	30		GEEERN
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@@H]3OC(=O)c2ccccc2)C1=N	ZINC000005501285	204136674	/nfs/dbraw/zinc/13/66/74/204136674.db2.gz	LINVEZGIQLALNN-ZDUSSCGKSA-N	0	0	378.388	2.159	10	30		GEEERN
CCOc1cccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1O	ZINC000004963583	521317409	/nfs/dbraw/zinc/31/74/09/521317409.db2.gz	OQQSEIFIYBGENS-LICLKQGHSA-N	0	0	379.394	2.320	10	30		GEEERN
CN(c1ccccc1)c1ccc(/C=N\N[C@@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]	ZINC000038332447	523654729	/nfs/dbraw/zinc/65/47/29/523654729.db2.gz	DHQHDCIDNWBQBB-VUFYJBQKSA-N	0	0	388.449	2.473	10	30		GEEERN
O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCOCC2)cc1	ZINC000002622836	526905617	/nfs/dbraw/zinc/90/56/17/526905617.db2.gz	LSZYLKQILFLHPU-DEDYPNTBSA-N	0	0	384.392	2.421	10	30		GEEERN
N#Cc1ccc(NC(=O)C(=O)N2CCO[C@H](c3nccs3)C2)cc1Cl	ZINC000110876936	643322021	/nfs/dbraw/zinc/32/20/21/643322021.db2.gz	CTMKCRCXUXFKST-ZDUSSCGKSA-N	0	0	376.825	2.207	10	30		GEEERN
CCO[C@@H]1C[C@H](NS(=O)(=O)c2ccc(C#N)cc2Cl)C12CCOCC2	ZINC000185149335	645036258	/nfs/dbraw/zinc/03/62/58/645036258.db2.gz	SBUPDOSYXNJUCM-JKSUJKDBSA-N	0	0	384.885	2.464	10	30		GEEERN
Cc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000155313624	531673925	/nfs/dbraw/zinc/67/39/25/531673925.db2.gz	FBSYEKVSTGXBCX-ZDUSSCGKSA-N	0	0	396.270	2.034	10	30		GEEERN
Cc1cccc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c1C#N	ZINC000156252024	531725810	/nfs/dbraw/zinc/72/58/10/531725810.db2.gz	ORUKDNHYVXIGOC-CYBMUJFWSA-N	0	0	378.475	2.310	10	30		GEEERN
CC(C)c1nc2n(n1)C[C@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)CC2	ZINC000159389785	531780021	/nfs/dbraw/zinc/78/00/21/531780021.db2.gz	HGBAXAAXJSYOMB-GFCCVEGCSA-N	0	0	379.873	2.220	10	30		GEEERN
C[C@H](C#N)NC(=O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1	ZINC000125406462	532135384	/nfs/dbraw/zinc/13/53/84/532135384.db2.gz	IAZHEPQFMFBCNJ-GFCCVEGCSA-N	0	0	375.475	2.137	10	30		GEEERN
CCn1cnnc1[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1	ZINC000183054612	532321278	/nfs/dbraw/zinc/32/12/78/532321278.db2.gz	FDHWQYJMGUXXDF-CYBMUJFWSA-N	0	0	379.873	2.391	10	30		GEEERN
CCOCCN1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C[C@H]1CC	ZINC000183666267	532327550	/nfs/dbraw/zinc/32/75/50/532327550.db2.gz	MTVAWIRSYFPFGU-OAHLLOKOSA-N	0	0	385.917	2.333	10	30		GEEERN
CCCn1c2nnc(SCC#N)n2c2cc(C(=O)NCC(C)C)ccc2c1=O	ZINC000032986152	204936710	/nfs/dbraw/zinc/93/67/10/204936710.db2.gz	GNHXOJBIPNDVTR-UHFFFAOYSA-N	0	0	398.492	2.456	10	30		GEEERN
COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OC(C)(C)C	ZINC000039291723	205079207	/nfs/dbraw/zinc/07/92/07/205079207.db2.gz	UKVKNGDXVREPDE-ZFWWWQNUSA-N	0	0	399.465	2.251	10	30		GEEERN
N#Cc1ccc(C(=O)N[C@H](c2nnc(N3CCOCC3)o2)c2ccccc2)cc1	ZINC000065209665	205219895	/nfs/dbraw/zinc/21/98/95/205219895.db2.gz	DIVHNAGBWXEDIE-SFHVURJKSA-N	0	0	389.415	2.297	10	30		GEEERN
CC(C)n1cc(C[C@H]2NC(=O)N(CC(=O)NCCC3=CCCCC3)C2=O)nn1	ZINC000328610533	519962464	/nfs/dbraw/zinc/96/24/64/519962464.db2.gz	IJGBWCZIJSQGSE-MRXNPFEDSA-N	0	0	388.472	2.373	10	30		GEEERN
COC(=O)/C(=N/Nc1ccc(OC)cc1)Sc1nnnn1-c1ccccc1	ZINC000002197975	522740978	/nfs/dbraw/zinc/74/09/78/522740978.db2.gz	NNAQTEDCAJVGSL-CYVLTUHYSA-N	0	0	384.421	2.362	10	30		GEEERN
CCn1cnnc1[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1	ZINC000106367812	643229309	/nfs/dbraw/zinc/22/93/09/643229309.db2.gz	KXIKBXZTRJSGBO-GFCCVEGCSA-N	0	0	379.873	2.391	10	30		GEEERN
CCn1cnnc1[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C1	ZINC000106368062	643229499	/nfs/dbraw/zinc/22/94/99/643229499.db2.gz	YFNXXBIDIDVIGY-CYBMUJFWSA-N	0	0	379.873	2.391	10	30		GEEERN
N#Cc1c(Cl)cccc1S(=O)(=O)N1CCC(Nc2cccnn2)CC1	ZINC000120874378	531999978	/nfs/dbraw/zinc/99/99/78/531999978.db2.gz	KTNBJNORZZZAJG-UHFFFAOYSA-N	0	0	377.857	2.267	10	30		GEEERN
CC(C)c1nnc2n1C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1Cl)CC2	ZINC000180343121	532267625	/nfs/dbraw/zinc/26/76/25/532267625.db2.gz	MKSFFTAWJPZFHH-LBPRGKRZSA-N	0	0	379.873	2.220	10	30		GEEERN
CCO[C@@H]1C[C@H](NS(=O)(=O)c2cc(C#N)ccc2Cl)C12CCOCC2	ZINC000185930310	532339167	/nfs/dbraw/zinc/33/91/67/532339167.db2.gz	MJEQXWIOZLIVHZ-JKSUJKDBSA-N	0	0	384.885	2.464	10	30		GEEERN
C#CCNC(=O)CNc1ncccc1C(=O)Nc1ccc(Br)cc1	ZINC000302741875	532773820	/nfs/dbraw/zinc/77/38/20/532773820.db2.gz	QWKQHZZNAKYIAH-UHFFFAOYSA-N	0	0	387.237	2.258	10	30		GEEERN
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@H]3OC(=O)c2ccccc2)C1=N	ZINC000005501271	204136755	/nfs/dbraw/zinc/13/67/55/204136755.db2.gz	LINVEZGIQLALNN-CYBMUJFWSA-N	0	0	378.388	2.159	10	30		GEEERN
C=C(C)Cn1c(N=NCc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C	ZINC000072236010	518638557	/nfs/dbraw/zinc/63/85/57/518638557.db2.gz	BMGHBFDZTNAHOF-UKWGHVSLSA-N	0	0	386.843	2.109	10	30		GEEERN
C=CCOc1c(Br)cc([C@@H]2NC(=O)[C@H]3COCCN32)cc1OCC	ZINC000093883905	643081567	/nfs/dbraw/zinc/08/15/67/643081567.db2.gz	NMFKBSSBQDXJEN-CZUORRHYSA-N	0	0	397.269	2.242	10	30		GEEERN
CCn1cnnc1[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1	ZINC000106367814	643229478	/nfs/dbraw/zinc/22/94/78/643229478.db2.gz	KXIKBXZTRJSGBO-LBPRGKRZSA-N	0	0	379.873	2.391	10	30		GEEERN
CCOCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C[C@H]1CC	ZINC000116899058	643474963	/nfs/dbraw/zinc/47/49/63/643474963.db2.gz	SZPJJLZLGMTKNE-OAHLLOKOSA-N	0	0	385.917	2.333	10	30		GEEERN
C[C@H](C#N)NC(=O)CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	ZINC000125872312	643713983	/nfs/dbraw/zinc/71/39/83/643713983.db2.gz	JHSHITHPMWAEAU-MRVPVSSYSA-N	0	0	383.779	2.055	10	30		GEEERN
COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C1	ZINC000177655965	644423552	/nfs/dbraw/zinc/42/35/52/644423552.db2.gz	DOOLKVIGAXORQS-LLVKDONJSA-N	0	0	376.356	2.151	10	30		GEEERN
CCO[C@@H]1C[C@H](NS(=O)(=O)c2ccc(C#N)c(Cl)c2)C12CCOCC2	ZINC000185150155	645036991	/nfs/dbraw/zinc/03/69/91/645036991.db2.gz	ZBLJWOSJKKGVLR-JKSUJKDBSA-N	0	0	384.885	2.464	10	30		GEEERN
CCO[C@@H]1C[C@H](NS(=O)(=O)c2cccc(Cl)c2C#N)C12CCOCC2	ZINC000185156971	645037670	/nfs/dbraw/zinc/03/76/70/645037670.db2.gz	NWYUJSIXOQCGNY-JKSUJKDBSA-N	0	0	384.885	2.464	10	30		GEEERN
CCO[C@@H]1C[C@@H](NS(=O)(=O)c2cccc(Cl)c2C#N)C12CCOCC2	ZINC000185157006	645037773	/nfs/dbraw/zinc/03/77/73/645037773.db2.gz	NWYUJSIXOQCGNY-HZPDHXFCSA-N	0	0	384.885	2.464	10	30		GEEERN
CC(C)(C)OC(=O)N1C[C@H](O)[C@H](CNc2ncc(Br)cc2C#N)C1	ZINC000702777624	653320224	/nfs/dbraw/zinc/32/02/24/653320224.db2.gz	CSOWBVFMHYGHPY-YPMHNXCESA-N	0	0	397.273	2.355	10	30		GEEERN
CCn1cnnc1[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C1	ZINC000174716990	532076086	/nfs/dbraw/zinc/07/60/86/532076086.db2.gz	VUWXYFOFZHEMAC-LBPRGKRZSA-N	0	0	379.873	2.391	10	30		GEEERN
CC(C)c1nc2n(n1)C[C@H](NS(=O)(=O)c1ccc(C#N)cc1Cl)CC2	ZINC000183674414	532327524	/nfs/dbraw/zinc/32/75/24/532327524.db2.gz	UFVPQETXOHJSMY-GFCCVEGCSA-N	0	0	379.873	2.220	10	30		GEEERN
CCn1cnnc1C1CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)CC1	ZINC000184495390	532333162	/nfs/dbraw/zinc/33/31/62/532333162.db2.gz	CAOHBRINMWHDAT-UHFFFAOYSA-N	0	0	379.873	2.391	10	30		GEEERN
N#Cc1ccc(S(=O)(=O)CCN2C[C@@H](c3ccsc3)[C@H](CO)C2)cc1	ZINC000188070681	532346493	/nfs/dbraw/zinc/34/64/93/532346493.db2.gz	OLOVEEAYZAMAOT-WMZOPIPTSA-N	0	0	376.503	2.101	10	30		GEEERN
Cc1nc2c(c(N3CCCC3)n1)CCN(S(=O)(=O)c1ccc(C#N)cc1)C2	ZINC000071775711	205297165	/nfs/dbraw/zinc/29/71/65/205297165.db2.gz	AAEPFBGMQUUTNQ-UHFFFAOYSA-N	0	0	383.477	2.004	10	30		GEEERN
COc1ccc(C(=O)C=C2NC[C@@H]3c4ccccc4CCN3C2=O)cc1OC	ZINC000102881627	205638238	/nfs/dbraw/zinc/63/82/38/205638238.db2.gz	GZIAUWSRQYWZMU-XUDLPTGHSA-N	0	0	378.428	2.500	10	30		GEEERN
COc1cccc(/C=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1O	ZINC000100226392	525776692	/nfs/dbraw/zinc/77/66/92/525776692.db2.gz	RFUFVGIXVVFNPS-UYRXBGFRSA-N	0	0	376.434	2.172	10	30		GEEERN
O=C(CSc1nnc(NN=Cc2ccc(O)cc2O)[nH]1)OCc1ccccc1	ZINC000006339527	527085025	/nfs/dbraw/zinc/08/50/25/527085025.db2.gz	CNZNUHAIONHTQM-DJKKODMXSA-N	0	0	399.432	2.497	10	30		GEEERN
C[C@H](C#N)NC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1	ZINC000068924942	643016702	/nfs/dbraw/zinc/01/67/02/643016702.db2.gz	UVMLFUZXPNIMGU-GFCCVEGCSA-N	0	0	375.475	2.137	10	30		GEEERN
CCOC(=O)c1ccc(Br)c(S(=O)(=O)N[C@@H](C#N)CC)c1	ZINC000160803734	644205723	/nfs/dbraw/zinc/20/57/23/644205723.db2.gz	FDZXDURBNIXXAN-SNVBAGLBSA-N	0	0	375.244	2.206	10	30		GEEERN
CC(C)c1nnc2n1C[C@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)CC2	ZINC000181726658	644945004	/nfs/dbraw/zinc/94/50/04/644945004.db2.gz	LZUFLROMNPKASN-GFCCVEGCSA-N	0	0	379.873	2.220	10	30		GEEERN
C[C@H](NS(=O)(=O)c1ccc(F)cc1C#N)c1ccc(S(C)(=O)=O)cc1	ZINC000156252148	531725081	/nfs/dbraw/zinc/72/50/81/531725081.db2.gz	DTUBPWRMFRKDKC-NSHDSACASA-N	0	0	382.438	2.140	10	30		GEEERN
C[C@@H](NC(=O)C(=O)Nc1ccn(CCC#N)n1)c1cccc(Br)c1	ZINC000123655765	532104738	/nfs/dbraw/zinc/10/47/38/532104738.db2.gz	OBINJIVCDAUOLX-LLVKDONJSA-N	0	0	390.241	2.375	10	30		GEEERN
COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1	ZINC000177627258	532177772	/nfs/dbraw/zinc/17/77/72/532177772.db2.gz	KIUOYGAESYFFJB-ZDUSSCGKSA-N	0	0	376.356	2.293	10	30		GEEERN
CCO[C@@H]1C[C@@H](NS(=O)(=O)c2cc(C#N)ccc2Cl)C12CCOCC2	ZINC000185930350	532339218	/nfs/dbraw/zinc/33/92/18/532339218.db2.gz	MJEQXWIOZLIVHZ-HZPDHXFCSA-N	0	0	384.885	2.464	10	30		GEEERN
CCn1cnnc1[C@@H]1CCCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1	ZINC000184495011	532333280	/nfs/dbraw/zinc/33/32/80/532333280.db2.gz	SROJRUXNBFHRDH-CYBMUJFWSA-N	0	0	379.873	2.391	10	30		GEEERN
COc1cc(C#N)ccc1S(=O)(=O)N1C[C@@H](c2ccsc2)[C@H](CO)C1	ZINC000188876094	532350003	/nfs/dbraw/zinc/35/00/03/532350003.db2.gz	PMZFEJRUMVBLSP-GJZGRUSLSA-N	0	0	378.475	2.025	10	30		GEEERN
Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(Cl)cc2C#N)CC1	ZINC000301198039	532744760	/nfs/dbraw/zinc/74/47/60/532744760.db2.gz	OEPQQOJAPMYUNN-UHFFFAOYSA-N	0	0	380.857	2.327	10	30		GEEERN
N#Cc1cc(Cl)ccc1N1CCN(c2ccccc2S(N)(=O)=O)CC1	ZINC000302519282	532771438	/nfs/dbraw/zinc/77/14/38/532771438.db2.gz	AROJXARWPPHPNI-UHFFFAOYSA-N	0	0	376.869	2.186	10	30		GEEERN
C/C(Cc1nnn(-c2cc(C)on2)n1)=N/OC(=O)C(Cl)=C(Cl)Cl	ZINC000033374088	518476356	/nfs/dbraw/zinc/47/63/56/518476356.db2.gz	PMRFRVPEJOMGRF-ZWSORDCHSA-N	0	0	379.591	2.306	10	30		GEEERN
C=CCON1C(=O)C[C@H](C(=O)OC)C12CCN(Cc1c(F)cccc1F)CC2	ZINC000072131750	518997438	/nfs/dbraw/zinc/99/74/38/518997438.db2.gz	ZHJHWWPQKNLPSU-OAHLLOKOSA-N	0	0	394.418	2.439	10	30		GEEERN
N#CC1(C(=O)N2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)CCOCC1	ZINC000092028680	526430718	/nfs/dbraw/zinc/43/07/18/526430718.db2.gz	BZJXGJCWMLNYFX-UHFFFAOYSA-N	0	0	396.491	2.133	10	30		GEEERN
O=[N+]([O-])c1cccc(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	ZINC000100039898	527384625	/nfs/dbraw/zinc/38/46/25/527384625.db2.gz	YKLKDDFYJSQCOG-QGOAFFKASA-N	0	0	375.406	2.366	10	30		GEEERN
CCO[C@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)c(C#N)c2)C12CCOCC2	ZINC000185151653	645036950	/nfs/dbraw/zinc/03/69/50/645036950.db2.gz	APNHNHDNMVFHAL-CVEARBPZSA-N	0	0	384.885	2.464	10	30		GEEERN
CCO[C@H]1C[C@@H](NS(=O)(=O)c2cccc(Cl)c2C#N)C12CCOCC2	ZINC000185157023	645037621	/nfs/dbraw/zinc/03/76/21/645037621.db2.gz	NWYUJSIXOQCGNY-CVEARBPZSA-N	0	0	384.885	2.464	10	30		GEEERN
C=CCn1c(C(=O)N2CCN(C(C)=O)CC2)cc2oc(Br)cc21	ZINC000223727470	645387503	/nfs/dbraw/zinc/38/75/03/645387503.db2.gz	QNNDJJBBKVCITH-UHFFFAOYSA-N	0	0	380.242	2.487	10	30		GEEERN
CCOCCN1CCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C[C@H]1CC	ZINC000157667741	531751242	/nfs/dbraw/zinc/75/12/42/531751242.db2.gz	ZUJNRNRCSWWPRF-MRXNPFEDSA-N	0	0	385.917	2.333	10	30		GEEERN
CCn1cc([C@H]2CN(S(=O)(=O)c3cccc(Cl)c3C#N)CCO2)cn1	ZINC000189224306	532351377	/nfs/dbraw/zinc/35/13/77/532351377.db2.gz	BWMAGXJXAPHWMH-OAHLLOKOSA-N	0	0	380.857	2.190	10	30		GEEERN
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000033833019	206263243	/nfs/dbraw/zinc/26/32/43/206263243.db2.gz	DCUOEDHQKMLWHI-PJZZLEGSSA-N	0	0	392.492	2.342	10	30	in-vitro	GEEERN
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	ZINC000006415395	206650186	/nfs/dbraw/zinc/65/01/86/206650186.db2.gz	YYZXYYHUGHQGHI-CXSFZGCWSA-N	0	0	394.483	2.120	10	30	in-vitro	GEEERN
Cc1ccsc1/C=c1/sc(=C(C#N)C#N)n(Cc2ccc(F)cc2)c1=O	ZINC000097998994	209017359	/nfs/dbraw/zinc/01/73/59/209017359.db2.gz	ZUSCDSCWSUHSKS-CAOOACKPSA-N	0	0	381.457	2.494	10	30		GEEERN
C=CCON1C(=O)C[C@H](C(=O)OC)C12CCN(Cc1cc(F)cc(F)c1)CC2	ZINC000072150342	518998346	/nfs/dbraw/zinc/99/83/46/518998346.db2.gz	HQCDDECHCWBUBW-QGZVFWFLSA-N	0	0	394.418	2.439	10	30		GEEERN
CCOCCN1CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C[C@H]1CC	ZINC000184743535	645024861	/nfs/dbraw/zinc/02/48/61/645024861.db2.gz	GZJQUIMXNPXBBD-OAHLLOKOSA-N	0	0	385.917	2.333	10	30		GEEERN
C[C@@H](NS(=O)(=O)c1ccc(F)cc1C#N)c1ccc(S(C)(=O)=O)cc1	ZINC000156252276	531724822	/nfs/dbraw/zinc/72/48/22/531724822.db2.gz	DTUBPWRMFRKDKC-LLVKDONJSA-N	0	0	382.438	2.140	10	30		GEEERN
N#Cc1cc(NC(=O)C(=O)N2CCO[C@@H](c3nccs3)C2)ccc1Cl	ZINC000177522628	532174385	/nfs/dbraw/zinc/17/43/85/532174385.db2.gz	GROYQPKJKCGAPA-CYBMUJFWSA-N	0	0	376.825	2.207	10	30		GEEERN
COC(=O)[C@@]1(C)CCCN1S(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000188209264	532347374	/nfs/dbraw/zinc/34/73/74/532347374.db2.gz	JYFVGPSRGSYZDJ-CQSZACIVSA-N	0	0	387.255	2.037	10	30		GEEERN
C=CCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1cccc(F)c1	ZINC000004653746	206227092	/nfs/dbraw/zinc/22/70/92/206227092.db2.gz	FXIWRQHUKKPZMH-LXGFNABISA-N	0	0	390.407	2.324	10	30		GEEERN
C=CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1cccc(F)c1	ZINC000004653748	206227101	/nfs/dbraw/zinc/22/71/01/206227101.db2.gz	FXIWRQHUKKPZMH-XKGFGPFHSA-N	0	0	390.407	2.324	10	30		GEEERN
COc1ccc(/N=C2/c3ccccc3N(CN3CCOCC3)C2=O)cc1OC	ZINC000005527268	206618269	/nfs/dbraw/zinc/61/82/69/206618269.db2.gz	UXZVEUHBCNUJLT-XDOYNYLZSA-N	0	0	381.432	2.461	10	30		GEEERN
C[C@@H]1CN(S(=O)(=O)Cc2ccccc2C#N)CCN1C(=O)OC(C)(C)C	ZINC000095090828	208154008	/nfs/dbraw/zinc/15/40/08/208154008.db2.gz	SEFRQJXRTVKQPK-CQSZACIVSA-N	0	0	379.482	2.329	10	30		GEEERN
C=C(C)CN(CC)C(=O)C[C@]1(c2ccccc2F)CC(=O)N(CCOC)C1=O	ZINC000014882252	518594326	/nfs/dbraw/zinc/59/43/26/518594326.db2.gz	DYABLEHDGXDGPM-OAQYLSRUSA-N	0	0	390.455	2.284	10	30		GEEERN
COc1cc(C=NNc2nc(C)cc(=O)[nH]2)ccc1OC(=O)c1cccnc1	ZINC000012566233	521994847	/nfs/dbraw/zinc/99/48/47/521994847.db2.gz	ATBWFZLYWKXDCY-UFFVCSGVSA-N	0	0	379.376	2.147	10	30		GEEERN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccccc2)cc1OC	ZINC000096336446	523559985	/nfs/dbraw/zinc/55/99/85/523559985.db2.gz	DQGCXCPPYRLBJF-GOSISDBHSA-N	0	0	383.400	2.274	10	30		GEEERN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N=NCc1ccccn1	ZINC000005158302	527337757	/nfs/dbraw/zinc/33/77/57/527337757.db2.gz	YNAUSTWEEZNAKO-LDADJPATSA-N	0	0	375.410	2.220	10	30		GEEERN
Cn1ccnc1-c1nc2ccccc2n(CC(=O)OCc2ccc(C#N)cc2)c1=O	ZINC000006650523	570517098	/nfs/dbraw/zinc/51/70/98/570517098.db2.gz	YGVNOSDXDFJFJR-UHFFFAOYSA-N	0	0	399.410	2.412	10	30		GEEERN
C=CCOc1c(Br)cc([C@@H]2NC(=O)[C@@H]3COCCN23)cc1OCC	ZINC000093883907	643081409	/nfs/dbraw/zinc/08/14/09/643081409.db2.gz	NMFKBSSBQDXJEN-XJKSGUPXSA-N	0	0	397.269	2.242	10	30		GEEERN
CCO[C@H]1C[C@H](NS(=O)(=O)c2cc(C#N)ccc2Cl)C12CCOCC2	ZINC000185930330	532339226	/nfs/dbraw/zinc/33/92/26/532339226.db2.gz	MJEQXWIOZLIVHZ-HOTGVXAUSA-N	0	0	384.885	2.464	10	30		GEEERN
N#Cc1cc(NCCCN2CCS(=O)(=O)CC2)nc2ccc(Cl)cc12	ZINC000302005187	532764423	/nfs/dbraw/zinc/76/44/23/532764423.db2.gz	KQVKGQNECLLQAQ-UHFFFAOYSA-N	0	0	378.885	2.292	10	30		GEEERN
Cc1ccc(S(=O)(=O)OC2CN(S(=O)(=O)c3ccc(C)cc3)C2)cc1	ZINC000001580698	206291797	/nfs/dbraw/zinc/29/17/97/206291797.db2.gz	WLACHXTYEAWUMM-UHFFFAOYSA-N	0	0	381.475	2.082	10	30		GEEERN
N#Cc1cnn(-c2ccccc2)c1NC(=O)CSC(=S)N1CCOCC1	ZINC000020530571	207201874	/nfs/dbraw/zinc/20/18/74/207201874.db2.gz	XEBDCQDIPNIAOQ-UHFFFAOYSA-N	0	0	387.490	2.033	10	30		GEEERN
COc1cc(/C=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1O	ZINC000005915943	522010419	/nfs/dbraw/zinc/01/04/19/522010419.db2.gz	BBZRGTXFIZGZCR-UYRXBGFRSA-N	0	0	376.434	2.172	10	30		GEEERN
C/C(Cc1nnn(-c2cc(C)on2)n1)=N\OC(=O)C(Cl)=C(Cl)Cl	ZINC000005212367	527539019	/nfs/dbraw/zinc/53/90/19/527539019.db2.gz	PMRFRVPEJOMGRF-YAXRCOADSA-N	0	0	379.591	2.306	10	30		GEEERN
N#Cc1ccc(C(=O)N[C@@H](c2nnc(N3CCOCC3)o2)c2ccccc2)cc1	ZINC000065209666	570731290	/nfs/dbraw/zinc/73/12/90/570731290.db2.gz	DIVHNAGBWXEDIE-GOSISDBHSA-N	0	0	389.415	2.297	10	30		GEEERN
C=CCSCCNC(=O)N1CCN(Cc2c(CC)nn(C)c2Cl)CC1	ZINC000117040403	643480821	/nfs/dbraw/zinc/48/08/21/643480821.db2.gz	SBGUIRJAGFKICF-UHFFFAOYSA-N	0	0	385.965	2.382	10	30		GEEERN
C=C(Br)CNC(=O)N1CCCN(Cc2cnn(CCC)c2)CC1	ZINC000119868532	643576486	/nfs/dbraw/zinc/57/64/86/643576486.db2.gz	BAVDTIIQUOIIBP-UHFFFAOYSA-N	0	0	384.322	2.419	10	30		GEEERN
CCO[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(C#N)cc2Cl)C12CCOCC2	ZINC000185149376	645036424	/nfs/dbraw/zinc/03/64/24/645036424.db2.gz	SBUPDOSYXNJUCM-HZPDHXFCSA-N	0	0	384.885	2.464	10	30		GEEERN
N#Cc1cc(Br)cc(S(=O)(=O)N2CCC[C@@H]2Cn2ccnc2)c1	ZINC000155254896	531668698	/nfs/dbraw/zinc/66/86/98/531668698.db2.gz	KAJVNKLOZISGQF-CQSZACIVSA-N	0	0	395.282	2.371	10	30		GEEERN
N#Cc1cc(Br)cc(S(=O)(=O)N2CCC[C@H]2Cn2ccnc2)c1	ZINC000155254814	531667548	/nfs/dbraw/zinc/66/75/48/531667548.db2.gz	KAJVNKLOZISGQF-AWEZNQCLSA-N	0	0	395.282	2.371	10	30		GEEERN
Cc1ncc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3C#N)CC2)s1	ZINC000157438963	531743362	/nfs/dbraw/zinc/74/33/62/531743362.db2.gz	HNBLRUOUIKFCCD-UHFFFAOYSA-N	0	0	396.925	2.483	10	30		GEEERN
CCOCCN1CCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C[C@@H]1CC	ZINC000157667889	531751477	/nfs/dbraw/zinc/75/14/77/531751477.db2.gz	ZUJNRNRCSWWPRF-INIZCTEOSA-N	0	0	385.917	2.333	10	30		GEEERN
CC(C)c1nnc2n1C[C@H](NS(=O)(=O)c1ccc(C#N)cc1Cl)CC2	ZINC000180343105	532267806	/nfs/dbraw/zinc/26/78/06/532267806.db2.gz	MKSFFTAWJPZFHH-GFCCVEGCSA-N	0	0	379.873	2.220	10	30		GEEERN
COc1cccc(/C=N/N=C(\c2ccccc2)C23CN4CN(CN(C4)C2)C3)c1O	ZINC000019319826	207115229	/nfs/dbraw/zinc/11/52/29/207115229.db2.gz	VZFNGYDENLSAIB-HKPXGLIESA-N	0	0	391.475	2.030	10	30		GEEERN
CC(C)(C)OC(=O)N[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2C#N)C1	ZINC000095087173	208156182	/nfs/dbraw/zinc/15/61/82/208156182.db2.gz	MVIGWERGHCCNIR-MRXNPFEDSA-N	0	0	379.482	2.377	10	30		GEEERN
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(COC3=O)[C@H](CO)C(C)(C)CC[C@@H]1OC(C)=O	ZINC000015111359	518659194	/nfs/dbraw/zinc/65/91/94/518659194.db2.gz	RAWOPLHURKGKQI-PTMKQUBYSA-N	0	0	390.476	2.431	10	30	biogenic,in-vitro	GEEERN
CCN(CC)S(=O)(=O)c1ccc(N=NCc2cc(OC)ccc2O)nc1	ZINC000005167047	520798308	/nfs/dbraw/zinc/79/83/08/520798308.db2.gz	TTWZJDNIQROKQZ-YBFXNURJSA-N	0	0	378.454	2.272	10	30		GEEERN
Cc1ccc(S(=O)(=O)O[C@H]2CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1	ZINC000034434987	525625711	/nfs/dbraw/zinc/62/57/11/525625711.db2.gz	YLPLVVAXXZWTIR-INIZCTEOSA-N	0	0	395.502	2.472	10	30	in-vitro	GEEERN
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1/N=C/c1ccccc1I	ZINC000005023770	570424615	/nfs/dbraw/zinc/42/46/15/570424615.db2.gz	XNZDWYVVIVZEOD-NRNJXQDRSA-N	0	0	392.196	2.432	10	30		GEEERN
CCO[C@H]1C[C@H](NS(=O)(=O)c2cccc(Cl)c2C#N)C12CCOCC2	ZINC000185156987	645037517	/nfs/dbraw/zinc/03/75/17/645037517.db2.gz	NWYUJSIXOQCGNY-HOTGVXAUSA-N	0	0	384.885	2.464	10	30		GEEERN
C#CCN(C)C(=O)C[C@@H]1c2nc(C)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C	ZINC000003841044	291112343	/nfs/dbraw/zinc/11/23/43/291112343.db2.gz	JUNDYJUPNQNKCP-WVEMUNHJSA-N	0	0	390.549	2.349	10	30		GEEERN
CCn1cnnc1[C@H]1CCCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1	ZINC000184495028	532333297	/nfs/dbraw/zinc/33/32/97/532333297.db2.gz	SROJRUXNBFHRDH-ZDUSSCGKSA-N	0	0	379.873	2.391	10	30		GEEERN
N#Cc1ccc(Cl)c(S(=O)(=O)N2CCC(Nc3cccnn3)CC2)c1	ZINC000184901396	532335572	/nfs/dbraw/zinc/33/55/72/532335572.db2.gz	UPRWPHDRNOOWOQ-UHFFFAOYSA-N	0	0	377.857	2.267	10	30		GEEERN
CCCCn1c2nnc(SCC(=O)N(C)CCC#N)n2c2ccccc2c1=O	ZINC000005437040	206612169	/nfs/dbraw/zinc/61/21/69/206612169.db2.gz	CYPOEIJUUYLNAL-UHFFFAOYSA-N	0	0	398.492	2.308	10	30		GEEERN
COc1cccc(C=NNC(=N)NN=Cc2cccc(OC)c2OC)c1OC	ZINC000059369514	525775114	/nfs/dbraw/zinc/77/51/14/525775114.db2.gz	QTULTMGHFAGNDE-IINORCHSSA-N	0	0	385.424	2.203	10	30		GEEERN
C#CCOC[C@H](O)C[NH2+][C@@H](c1nc(-c2ccc3c(c2)OCO3)no1)[C@H](C)CC	ZINC000104985886	570911271	/nfs/dbraw/zinc/91/12/71/570911271.db2.gz	GFEPFYPAYDNANK-DDUZABMNSA-N	0	0	387.436	2.153	10	30		GEEERN
CCn1cnnc1[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C1	ZINC000106368063	643229434	/nfs/dbraw/zinc/22/94/34/643229434.db2.gz	YFNXXBIDIDVIGY-ZDUSSCGKSA-N	0	0	379.873	2.391	10	30		GEEERN
C=C(Br)CNC(=O)[C@H]1CCC[C@@H]1C(=O)NCC(=C)Br	ZINC000120685077	643621991	/nfs/dbraw/zinc/62/19/91/643621991.db2.gz	XJUDNMOGXKMQSS-QWRGUYRKSA-N	0	0	394.107	2.452	10	30		GEEERN
CCC[C@@H](NC(=O)NCc1ccc(Br)cc1)C(=O)N[C@H](C)C#N	ZINC000125324566	643706321	/nfs/dbraw/zinc/70/63/21/643706321.db2.gz	ZWHNBLHKVYASOW-BXUZGUMPSA-N	0	0	381.274	2.445	10	30		GEEERN
CCO[C@H]1C[C@H](NS(=O)(=O)c2ccc(Cl)c(C#N)c2)C12CCOCC2	ZINC000185151612	645036906	/nfs/dbraw/zinc/03/69/06/645036906.db2.gz	APNHNHDNMVFHAL-HOTGVXAUSA-N	0	0	384.885	2.464	10	30		GEEERN
CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](CNc2ncc(Br)cc2C#N)C1	ZINC000702777621	653319593	/nfs/dbraw/zinc/31/95/93/653319593.db2.gz	CSOWBVFMHYGHPY-AAEUAGOBSA-N	0	0	397.273	2.355	10	30		GEEERN
N#Cc1cc(Br)cc(S(=O)(=O)N2CCN3CCCC[C@@H]3C2)c1	ZINC000155130600	531658142	/nfs/dbraw/zinc/65/81/42/531658142.db2.gz	GLPGJMNMDSAIIW-CQSZACIVSA-N	0	0	384.299	2.180	10	30		GEEERN
C[C@H](C#N)NC(=O)[C@@H](CCS(C)(=O)=O)Cc1cccc(Br)c1	ZINC000132095813	532210048	/nfs/dbraw/zinc/21/00/48/532210048.db2.gz	BWUCGJPFHWDFSZ-YPMHNXCESA-N	0	0	387.299	2.071	10	30		GEEERN
C=C1C[C@@H]2OC(=O)[C@H](COC)[C@@H]2[C@@H](OC(=O)/C(C)=C\C)C[C@@]2(C)OC1=CC2=O	ZINC000252507132	291113497	/nfs/dbraw/zinc/11/34/97/291113497.db2.gz	ZDJAPMXSTBJTHU-GPHROUDVSA-N	0	0	390.432	2.261	10	30		GEEERN
N#Cc1ccc(N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1Cl	ZINC000302621262	532771473	/nfs/dbraw/zinc/77/14/73/532771473.db2.gz	DPHXKCBKFPLHDU-UHFFFAOYSA-N	0	0	376.869	2.186	10	30		GEEERN
N#Cc1ccc(Cl)cc1N1CCN(c2ccccc2S(N)(=O)=O)CC1	ZINC000302643328	532772766	/nfs/dbraw/zinc/77/27/66/532772766.db2.gz	IRJCFXZPDJUTIA-UHFFFAOYSA-N	0	0	376.869	2.186	10	30		GEEERN
N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCc3nc(C(F)(F)F)cn3C2)cc1	ZINC000328640559	206236361	/nfs/dbraw/zinc/23/63/61/206236361.db2.gz	XLODXGWNCIWXQV-LBPRGKRZSA-N	0	0	384.383	2.314	10	30		GEEERN
C/C(=N\NC(=S)NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccccn1	ZINC000013650661	206295535	/nfs/dbraw/zinc/29/55/35/206295535.db2.gz	JUHHTPJWOQXHOM-VCHYOVAHSA-N	0	0	389.466	2.080	10	30		GEEERN
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1ccccc1C#N	ZINC000095090988	208156102	/nfs/dbraw/zinc/15/61/02/208156102.db2.gz	ZTLKFCOOJHMWMQ-CQSZACIVSA-N	0	0	379.482	2.329	10	30		GEEERN
CCCC[C@@H](C=O)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O	ZINC000071788517	521013950	/nfs/dbraw/zinc/01/39/50/521013950.db2.gz	UTBPZRUIYXMIRH-BZSNNMDCSA-N	0	0	384.517	2.369	10	30		GEEERN
COc1ccc(C=NNc2nnc(SCC(=O)NC(C)(C)C)[nH]2)cc1OC	ZINC000005901123	523449652	/nfs/dbraw/zinc/44/96/52/523449652.db2.gz	DUTVXBQKBCYABT-GIJQJNRQSA-N	0	0	392.485	2.275	10	30		GEEERN
Cc1ccc(S(=O)(=O)O[C@@H]2CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1	ZINC000034434989	525623376	/nfs/dbraw/zinc/62/33/76/525623376.db2.gz	YLPLVVAXXZWTIR-MRXNPFEDSA-N	0	0	395.502	2.472	10	30	in-vitro	GEEERN
C=C1C[C@@H]2OC(=O)[C@H](COC)[C@H]2[C@@H](OC(=O)/C(C)=C\C)C[C@@]2(C)OC1=CC2=O	ZINC000225272597	526909569	/nfs/dbraw/zinc/90/95/69/526909569.db2.gz	ZDJAPMXSTBJTHU-DIZSSYQASA-N	0	0	390.432	2.261	10	30		GEEERN
C=CCn1c(C(=O)NCCN2CCOCC2)cc2oc(Br)cc21	ZINC000223725074	645387734	/nfs/dbraw/zinc/38/77/34/645387734.db2.gz	AXABEBBAFCVUHL-UHFFFAOYSA-N	0	0	382.258	2.245	10	30		GEEERN
CC[N@H+](CC(=O)[O-])C1CC(NC(=O)Nc2ccc(C#N)c(Br)c2)C1	ZINC000262979902	645649280	/nfs/dbraw/zinc/64/92/80/645649280.db2.gz	BVPAJYJRDGOLNH-UHFFFAOYSA-N	0	0	395.257	2.380	10	30		GEEERN
C[N+](C)(C)CCC[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000111406184	717148259	/nfs/dbraw/zinc/14/82/59/717148259.db2.gz	VFXIIEQKSPWYPX-UHFFFAOYSA-N	0	0	399.299	2.428	10	30		GEEERN
CCOC(=O)c1ccc(S(=O)(=O)N[C@@H](C#N)CC)c(Br)c1	ZINC000160876188	531819102	/nfs/dbraw/zinc/81/91/02/531819102.db2.gz	UNHXVYGWUAWLDB-SNVBAGLBSA-N	0	0	375.244	2.206	10	30		GEEERN
Cc1cc(C#N)ccc1S(=O)(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1	ZINC000172671893	531963533	/nfs/dbraw/zinc/96/35/33/531963533.db2.gz	NVEKABNQSMMQSZ-CYBMUJFWSA-N	0	0	378.475	2.310	10	30		GEEERN
C[C@H](C#N)NC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	ZINC000125928530	532144027	/nfs/dbraw/zinc/14/40/27/532144027.db2.gz	CFRWHQPTGVDGFO-SNVBAGLBSA-N	0	0	390.292	2.422	10	30		GEEERN
CCn1cc([C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)CCO2)cn1	ZINC000189229323	532351352	/nfs/dbraw/zinc/35/13/52/532351352.db2.gz	NGIZDSWJGVUWIO-HNNXBMFYSA-N	0	0	380.857	2.190	10	30		GEEERN
N#Cc1cnc2ccc(Cl)cc2c1NCCCN1CCS(=O)(=O)CC1	ZINC000302029065	532764061	/nfs/dbraw/zinc/76/40/61/532764061.db2.gz	RMAMTFBCNZTFQM-UHFFFAOYSA-N	0	0	378.885	2.292	10	30		GEEERN
Cc1ccc2cc(C#N)c(N3CCN(CCNC(=O)C4CC4)CC3)nc2c1C	ZINC000026400682	206301694	/nfs/dbraw/zinc/30/16/94/206301694.db2.gz	RQBGBWWAPLBLRY-UHFFFAOYSA-N	0	0	377.492	2.372	10	30		GEEERN
CC(C)(C)N1C[C@H](C(=O)N2CCC(C(=O)Nc3ccc(C#N)cc3)CC2)CC1=O	ZINC000020354636	207187975	/nfs/dbraw/zinc/18/79/75/207187975.db2.gz	GSCUXCDWIUNFEN-QGZVFWFLSA-N	0	0	396.491	2.382	10	30		GEEERN
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCC1	ZINC000027079956	207322145	/nfs/dbraw/zinc/32/21/45/207322145.db2.gz	SHSBTGZNXOPCNV-UHFFFAOYSA-N	0	0	380.397	2.324	10	30		GEEERN
Cn1c2nnc(SCC#N)n2c2cc(C(=O)NC3CCCCC3)ccc2c1=O	ZINC000032986351	207427416	/nfs/dbraw/zinc/42/74/16/207427416.db2.gz	SPUVITZGFCNZEK-UHFFFAOYSA-N	0	0	396.476	2.259	10	30		GEEERN
CC(C)(C)OC(=O)N1CCC[C@H]1CNS(=O)(=O)Cc1ccccc1C#N	ZINC000095085836	208151935	/nfs/dbraw/zinc/15/19/35/208151935.db2.gz	RDZLEKVHNZIVRX-INIZCTEOSA-N	0	0	379.482	2.377	10	30		GEEERN
CC(C)(C)OC(=O)N1CCC[C@@H](NS(=O)(=O)Cc2ccccc2C#N)C1	ZINC000095084788	208153067	/nfs/dbraw/zinc/15/30/67/208153067.db2.gz	YAJAAKVLQQOKIJ-MRXNPFEDSA-N	0	0	379.482	2.377	10	30		GEEERN
O=C1c2ccccc2/C(=N\S(=O)(=O)c2ccccc2)C=C1N1CCOCC1	ZINC000100999374	208385789	/nfs/dbraw/zinc/38/57/89/208385789.db2.gz	JRHNIIQJJQXQTI-UZYVYHOESA-N	0	0	382.441	2.277	10	30		GEEERN
CCS(=O)(=O)N1CC[C@@H](n2cccn2)c2cc(NC(=O)C3(C#N)CC3)ccc21	ZINC000096087134	136183588	/nfs/dbraw/zinc/18/35/88/136183588.db2.gz	FXWSUWCYDHCEFV-MRXNPFEDSA-N	0	0	399.476	2.275	10	30		GEEERN
CC[C@@H](C#N)NC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl	ZINC000179247011	532226090	/nfs/dbraw/zinc/22/60/90/532226090.db2.gz	WWQANLJLTQYFCB-QMMMGPOBSA-N	0	0	376.265	2.466	10	30		GEEERN
CCn1cc([C@@H]2CN(S(=O)(=O)c3cccc(Cl)c3C#N)CCO2)cn1	ZINC000189224278	532351425	/nfs/dbraw/zinc/35/14/25/532351425.db2.gz	BWMAGXJXAPHWMH-HNNXBMFYSA-N	0	0	380.857	2.190	10	30		GEEERN
CC(C)n1nnnc1CS(=O)(=O)Cc1cc(C#N)ccc1Br	ZINC000191618371	532361677	/nfs/dbraw/zinc/36/16/77/532361677.db2.gz	FAMIGWYOLNDPBU-UHFFFAOYSA-N	0	0	384.259	2.003	10	30		GEEERN
C=CCON1C(=O)C[C@@H](C(=O)OC)C12CCN(Cc1cc(F)ccc1F)CC2	ZINC000072149316	518996411	/nfs/dbraw/zinc/99/64/11/518996411.db2.gz	RIMNEPNRIUOCSC-INIZCTEOSA-N	0	0	394.418	2.439	10	30		GEEERN
CC(C)Cn1c(N=NCc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000012559311	519487939	/nfs/dbraw/zinc/48/79/39/519487939.db2.gz	YOIYCWWHAVDJHW-AWQFTUOYSA-N	0	0	388.859	2.189	10	30		GEEERN
CCN(CC)S(=O)(=O)c1ccc(NN=Cc2ccccc2[N+](=O)[O-])nc1	ZINC000005166960	520798944	/nfs/dbraw/zinc/79/89/44/520798944.db2.gz	OZSCASHKPJQIJS-WOJGMQOQSA-N	0	0	377.426	2.466	10	30		GEEERN
COc1cc(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1O	ZINC000100039929	521998086	/nfs/dbraw/zinc/99/80/86/521998086.db2.gz	BBZRGTXFIZGZCR-CPNJWEJPSA-N	0	0	376.434	2.172	10	30		GEEERN
COCC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1O	ZINC000012659694	522832098	/nfs/dbraw/zinc/83/20/98/522832098.db2.gz	TVUAJMUUHUHLEM-PZFQXLDKSA-N	0	0	375.406	2.356	10	30		GEEERN
CN(c1ccccc1)c1ccc(/C=N\N[C@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]	ZINC000038332450	523653811	/nfs/dbraw/zinc/65/38/11/523653811.db2.gz	DHQHDCIDNWBQBB-CCRNYGKSSA-N	0	0	388.449	2.473	10	30		GEEERN
C=C1C(=O)O[C@@H]2CC(=O)n3ccc(c32)COC(=O)[C@](C)(OC(C)=O)[C@@H](C)[C@@H]1C	ZINC000006066909	570232705	/nfs/dbraw/zinc/23/27/05/570232705.db2.gz	HKLADSWGNVREOU-WHPGNMGESA-N	0	0	389.404	2.323	10	30		GEEERN
COCCCNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1cccc(Br)c1	ZINC000138512015	643923972	/nfs/dbraw/zinc/92/39/72/643923972.db2.gz	QHITWEYTUQIINU-QLFBSQMISA-N	0	0	379.254	2.414	10	30		GEEERN
CC(C)c1nc2n(n1)C[C@H](NS(=O)(=O)c1cccc(Cl)c1C#N)CC2	ZINC000157809804	531755199	/nfs/dbraw/zinc/75/51/99/531755199.db2.gz	HJVBYZLTTHUHNH-LLVKDONJSA-N	0	0	379.873	2.220	10	30		GEEERN
CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N=C2NCCS2)cc1	ZINC000003279959	209420717	/nfs/dbraw/zinc/42/07/17/209420717.db2.gz	GLSBSEGSDVHWIK-HNNXBMFYSA-N	0	0	395.550	2.356	10	30		GEEERN
CCCn1c2nnc(SCC#N)n2c2cc(C(=O)NC(C)C)ccc2c1=O	ZINC000032986034	210610870	/nfs/dbraw/zinc/61/08/70/210610870.db2.gz	CLFPQRPSTNENLN-UHFFFAOYSA-N	0	0	384.465	2.208	10	30		GEEERN
N#Cc1ccc(C(=O)N2CC[C@H]3NC(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1	ZINC000004260797	136193810	/nfs/dbraw/zinc/19/38/10/136193810.db2.gz	GJYXNYPSPRZRLJ-SJORKVTESA-N	0	0	378.363	2.037	10	30		GEEERN
CCOC(=O)C(=CNNc1c(C)csc1C(=O)OC)C(=O)C(F)(F)F	ZINC000100205963	520392110	/nfs/dbraw/zinc/39/21/10/520392110.db2.gz	FBUHZQYXAOYNKF-VMPITWQZSA-N	0	0	380.344	2.338	10	30		GEEERN
C=C1C(=O)O[C@@H]2CC(=O)n3ccc(c32)COC(=O)[C@](C)(OC(C)=O)[C@@H](C)[C@H]1C	ZINC000006031730	570816142	/nfs/dbraw/zinc/81/61/42/570816142.db2.gz	HKLADSWGNVREOU-JYYNZZPGSA-N	0	0	389.404	2.323	10	30		GEEERN
CC(C)c1nnc2n1C[C@H](NS(=O)(=O)c1cc(C#N)ccc1Cl)CC2	ZINC000185718740	645052169	/nfs/dbraw/zinc/05/21/69/645052169.db2.gz	BDJNNIHWBGINAH-GFCCVEGCSA-N	0	0	379.873	2.220	10	30		GEEERN
C(=N/N=C(\c1ccccc1)C12CN3CN(CN(C3)C1)C2)\c1ccc2c(c1)OCO2	ZINC000019326191	210239554	/nfs/dbraw/zinc/23/95/54/210239554.db2.gz	BMJYEBVBVMSTLQ-YIVUUXICSA-N	0	0	389.459	2.044	10	30		GEEERN
Cc1nc2n(n1)CCC[C@H]2NS(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000155313735	531674886	/nfs/dbraw/zinc/67/48/86/531674886.db2.gz	FBSYEKVSTGXBCX-CYBMUJFWSA-N	0	0	396.270	2.034	10	30		GEEERN
C=C1C[C@@H]2OC(=O)[C@H](COC)[C@@H]2[C@H](OC(=O)/C(C)=C\C)C[C@@]2(C)OC1=CC2=O	ZINC000252507131	291113494	/nfs/dbraw/zinc/11/34/94/291113494.db2.gz	ZDJAPMXSTBJTHU-AIQGCOOESA-N	0	0	390.432	2.261	10	30		GEEERN
CC(C)c1nc2n(n1)C[C@@H](NS(=O)(=O)c1cc(C#N)ccc1Cl)CC2	ZINC000184809122	532334971	/nfs/dbraw/zinc/33/49/71/532334971.db2.gz	JWBFFKNBTFKIFQ-LBPRGKRZSA-N	0	0	379.873	2.220	10	30		GEEERN
COC(=O)[C@@]1(C)CCCN1S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1	ZINC000188199501	532347308	/nfs/dbraw/zinc/34/73/08/532347308.db2.gz	LPHUSKORFPAGBL-CQSZACIVSA-N	0	0	376.356	2.293	10	30		GEEERN
N#Cc1ccc(Br)c(CN2CCN(c3ccc4nncn4n3)CC2)c1	ZINC000191784549	532366231	/nfs/dbraw/zinc/36/62/31/532366231.db2.gz	HVUTUIMOPUJRNQ-UHFFFAOYSA-N	0	0	398.268	2.081	10	30		GEEERN
O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1/N=C/c1ccc(I)o1	ZINC000005091952	209568503	/nfs/dbraw/zinc/56/85/03/209568503.db2.gz	LAOLRPKCZOHAKD-IHFODVQJSA-N	0	0	382.157	2.025	10	30		GEEERN
CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N=C2NCCS2)cc1	ZINC000003279961	209420426	/nfs/dbraw/zinc/42/04/26/209420426.db2.gz	GLSBSEGSDVHWIK-OAHLLOKOSA-N	0	0	395.550	2.356	10	30		GEEERN
COc1ccc(-c2ncc3c(n2)n(C)c(=O)n(Cc2ccccc2C#N)c3=O)cc1	ZINC000065057595	210963045	/nfs/dbraw/zinc/96/30/45/210963045.db2.gz	ACNGWNFLPMEZHG-UHFFFAOYSA-N	0	0	399.410	2.086	10	30		GEEERN
Cc1nc(CN2CCCN(S(=O)(=O)c3ccccc3C#N)CC2)cs1	ZINC000116351674	643459765	/nfs/dbraw/zinc/45/97/65/643459765.db2.gz	NISUMVXWUXRKOT-UHFFFAOYSA-N	0	0	376.507	2.220	10	30		GEEERN
Cc1csc([C@H]2CN(CCS(=O)(=O)c3cccc(C#N)c3)CCO2)n1	ZINC000128558043	643804145	/nfs/dbraw/zinc/80/41/45/643804145.db2.gz	YTEIUTPNROSEES-MRXNPFEDSA-N	0	0	377.491	2.170	10	30		GEEERN
C#CCSCCNC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1	ZINC000130479137	643840171	/nfs/dbraw/zinc/84/01/71/643840171.db2.gz	VYENPRCZWHWBEV-QGZVFWFLSA-N	0	0	382.551	2.171	10	30		GEEERN
N#Cc1cc(Br)cc(S(=O)(=O)N[C@H](CO)c2ccccc2)c1	ZINC000158451072	644145513	/nfs/dbraw/zinc/14/55/13/644145513.db2.gz	TUVOHMDOLIRKFW-OAHLLOKOSA-N	0	0	381.251	2.333	10	30		GEEERN
CC(C)c1nc2n(n1)C[C@@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)CC2	ZINC000159389924	531779085	/nfs/dbraw/zinc/77/90/85/531779085.db2.gz	HGBAXAAXJSYOMB-LBPRGKRZSA-N	0	0	379.873	2.220	10	30		GEEERN
C[C@H](C#N)NC(=O)[C@H](CCS(C)(=O)=O)Cc1cccc(Br)c1	ZINC000132096185	532209744	/nfs/dbraw/zinc/20/97/44/532209744.db2.gz	BWUCGJPFHWDFSZ-DGCLKSJQSA-N	0	0	387.299	2.071	10	30		GEEERN
CCn1cc([C@H]2CN(S(=O)(=O)c3cc(C#N)ccc3Cl)CCO2)cn1	ZINC000189220733	532351414	/nfs/dbraw/zinc/35/14/14/532351414.db2.gz	YEFMJVSEKOBQLS-OAHLLOKOSA-N	0	0	380.857	2.190	10	30		GEEERN
C=CCn1c2nnc(SCc3nnc(CC)n3C)n2c2ccccc2c1=O	ZINC000194640885	212074244	/nfs/dbraw/zinc/07/42/44/212074244.db2.gz	CGONFALSZMXIMI-UHFFFAOYSA-N	0	0	381.465	2.213	10	30		GEEERN
CC(C)(C)OC(=O)N1CCC[C@H](NS(=O)(=O)Cc2ccccc2C#N)C1	ZINC000095084787	211218886	/nfs/dbraw/zinc/21/88/86/211218886.db2.gz	YAJAAKVLQQOKIJ-INIZCTEOSA-N	0	0	379.482	2.377	10	30		GEEERN
CCS(=O)(=O)N1CC[C@H](n2cccn2)c2cc(NC(=O)C3(C#N)CC3)ccc21	ZINC000096087133	136183580	/nfs/dbraw/zinc/18/35/80/136183580.db2.gz	FXWSUWCYDHCEFV-INIZCTEOSA-N	0	0	399.476	2.275	10	30		GEEERN
C=CCON1C(=O)C[C@@H](C(=O)OC)C12CCN(Cc1cc(F)cc(F)c1)CC2	ZINC000072150341	518996299	/nfs/dbraw/zinc/99/62/99/518996299.db2.gz	HQCDDECHCWBUBW-KRWDZBQOSA-N	0	0	394.418	2.439	10	30		GEEERN
CC(C)(C)OC(=O)N1C[C@@H](CNc2ncc(Br)cc2C#N)[C@H](O)C1	ZINC000702777622	653320323	/nfs/dbraw/zinc/32/03/23/653320323.db2.gz	CSOWBVFMHYGHPY-DGCLKSJQSA-N	0	0	397.273	2.355	10	30		GEEERN
N#CCCn1cc(/C=N/NC(N)=S)c(-c2ccc(Br)cc2)n1	ZINC000013683896	210079078	/nfs/dbraw/zinc/07/90/78/210079078.db2.gz	WYHUOAPUTIIPIK-QGMBQPNBSA-N	0	0	377.271	2.393	10	30		GEEERN
CCn1cnnc1[C@@H]1CCCN(S(=O)(=O)c2cccc(Cl)c2C#N)C1	ZINC000113862177	531951638	/nfs/dbraw/zinc/95/16/38/531951638.db2.gz	FYPLHXXQXVWPFN-GFCCVEGCSA-N	0	0	379.873	2.391	10	30		GEEERN
C[C@H](NC(=O)C(=O)Nc1ccn(CCC#N)n1)c1cccc(Br)c1	ZINC000123655555	532104964	/nfs/dbraw/zinc/10/49/64/532104964.db2.gz	OBINJIVCDAUOLX-NSHDSACASA-N	0	0	390.241	2.375	10	30		GEEERN
N#Cc1cc(NC(=O)C(=O)N2CCO[C@H](c3nccs3)C2)ccc1Cl	ZINC000177522614	532174411	/nfs/dbraw/zinc/17/44/11/532174411.db2.gz	GROYQPKJKCGAPA-ZDUSSCGKSA-N	0	0	376.825	2.207	10	30		GEEERN
COC(=O)[C@@]1(C)CCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N	ZINC000188207995	532347407	/nfs/dbraw/zinc/34/74/07/532347407.db2.gz	VCOXXRWALGQGFT-CQSZACIVSA-N	0	0	376.356	2.293	10	30		GEEERN
CO[C@H]1C[C@H](c2nc(C)no2)N(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C1	ZINC000189185870	532351131	/nfs/dbraw/zinc/35/11/31/532351131.db2.gz	DLXJQANRYIZDCH-SMDDNHRTSA-N	0	0	382.829	2.054	10	30		GEEERN
O=C(NCC(F)(F)C(F)F)[C@@H]1CCC[C@@H]1C(=O)NCC(F)(F)C(F)F	ZINC000192028542	532379624	/nfs/dbraw/zinc/37/96/24/532379624.db2.gz	FAVOYHZKAQKAQL-KNVOCYPGSA-N	0	0	384.267	2.436	10	30		GEEERN
C=CCn1c(COC)nnc1SCc1ccccc1C(=O)N1CCOCC1	ZINC000085409362	209233810	/nfs/dbraw/zinc/23/38/10/209233810.db2.gz	RRPLYTWACRQJSY-UHFFFAOYSA-N	0	0	388.493	2.375	10	30		GEEERN
CCc1nnc(NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2C)c(C#N)c1CC	ZINC000328611223	209147196	/nfs/dbraw/zinc/14/71/96/209147196.db2.gz	KSTIFNQIEYBYCB-ORAYPTAESA-N	0	0	381.484	2.147	10	30		GEEERN
CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)Cc2ccccc2C#N)CC1	ZINC000095083554	211218174	/nfs/dbraw/zinc/21/81/74/211218174.db2.gz	OOADAEQWJOWBOB-UHFFFAOYSA-N	0	0	379.482	2.377	10	30		GEEERN
CN(C)S(=O)(=O)c1cccc(NC(=S)N=NCc2cccc(O)c2)c1	ZINC000013878628	521999790	/nfs/dbraw/zinc/99/97/90/521999790.db2.gz	ZRSAVKRTSKDRLT-GZTJUZNOSA-N	0	0	378.479	2.374	10	30		GEEERN
COc1ccc(-c2nn(C(C)=O)cc2/C=C2/S/C(=N/C(C)=O)NC2=O)cc1	ZINC000033338297	523243881	/nfs/dbraw/zinc/24/38/81/523243881.db2.gz	LEFBZXWVLDSKOA-OVCLIPMQSA-N	0	0	384.417	2.325	10	30		GEEERN
COc1ccccc1Nc1nc2nonc2nc1NN=C(C)c1nonc1C	ZINC000059596721	524651138	/nfs/dbraw/zinc/65/11/38/524651138.db2.gz	FKKFAHYFUJCHLN-ZBKNUEDVSA-N	0	0	381.356	2.293	10	30		GEEERN
COCCCNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@@H]1c1cccc(Br)c1	ZINC000138511749	643923697	/nfs/dbraw/zinc/92/36/97/643923697.db2.gz	QHITWEYTUQIINU-RBSFLKMASA-N	0	0	379.254	2.414	10	30		GEEERN
CC(C)c1nnc2n1C[C@H](NS(=O)(=O)c1cccc(Cl)c1C#N)CC2	ZINC000181724148	644944858	/nfs/dbraw/zinc/94/48/58/644944858.db2.gz	GMOIIXQEEBBATE-LLVKDONJSA-N	0	0	379.873	2.220	10	30		GEEERN
CCO[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2C#N)C12CCOCC2	ZINC000185148941	645036213	/nfs/dbraw/zinc/03/62/13/645036213.db2.gz	LCBWDEFUNZXDGD-HZPDHXFCSA-N	0	0	384.885	2.464	10	30		GEEERN
CCO[C@H]1C[C@H](NS(=O)(=O)c2ccc(C#N)c(Cl)c2)C12CCOCC2	ZINC000185150171	645037074	/nfs/dbraw/zinc/03/70/74/645037074.db2.gz	ZBLJWOSJKKGVLR-HOTGVXAUSA-N	0	0	384.885	2.464	10	30		GEEERN
CCn1cnnc1[C@H]1CCCN(S(=O)(=O)c2cccc(Cl)c2C#N)C1	ZINC000113862181	531951668	/nfs/dbraw/zinc/95/16/68/531951668.db2.gz	FYPLHXXQXVWPFN-LBPRGKRZSA-N	0	0	379.873	2.391	10	30		GEEERN
N#Cc1ccc(S(=O)(=O)N2CCC(Nc3cccnn3)CC2)cc1Cl	ZINC000122218823	532060894	/nfs/dbraw/zinc/06/08/94/532060894.db2.gz	NMYVFTHFYHVSQK-UHFFFAOYSA-N	0	0	377.857	2.267	10	30		GEEERN
CO[C@H]1C[C@H](c2nc(C)no2)N(S(=O)(=O)c2cccc(Cl)c2C#N)C1	ZINC000189188963	532351254	/nfs/dbraw/zinc/35/12/54/532351254.db2.gz	GBGAPJCNZFLOHL-GXFFZTMASA-N	0	0	382.829	2.054	10	30		GEEERN
C#CCNC(=O)CNc1cnn(-c2ccc(Cl)cc2Cl)c(=O)c1Cl	ZINC000302758927	532774085	/nfs/dbraw/zinc/77/40/85/532774085.db2.gz	WSXSVMLGLOBKPA-UHFFFAOYSA-N	0	0	385.638	2.354	10	30		GEEERN
C=CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1cccc(F)c1	ZINC000004653745	209140635	/nfs/dbraw/zinc/14/06/35/209140635.db2.gz	FXIWRQHUKKPZMH-UGNRZPKXSA-N	0	0	390.407	2.324	10	30		GEEERN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000022057523	210405541	/nfs/dbraw/zinc/40/55/41/210405541.db2.gz	PVYKGJCGTZQNJL-QGZVFWFLSA-N	0	0	385.376	2.459	10	30	in-vitro	GEEERN
C=CCNC(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1	ZINC000003259851	220616781	/nfs/dbraw/zinc/61/67/81/220616781.db2.gz	PSKKJJRJJPTKOB-UHFFFAOYSA-N	0	0	391.456	2.428	10	30		GEEERN
C=CCON1C(=O)C[C@@H](C(=O)OC)C12CCN(Cc1c(F)cccc1F)CC2	ZINC000072131749	518995134	/nfs/dbraw/zinc/99/51/34/518995134.db2.gz	ZHJHWWPQKNLPSU-HNNXBMFYSA-N	0	0	394.418	2.439	10	30		GEEERN
Oc1ccc(C=NN=c2nc3[nH]onc-3nc2N=NCc2ccc(O)cc2)cc1	ZINC000020457373	526339707	/nfs/dbraw/zinc/33/97/07/526339707.db2.gz	GNOXMCIAXFYPKF-LQGKIZFRSA-N	0	0	390.363	2.316	10	30		GEEERN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N=NCc1ccncc1	ZINC000005158404	527338546	/nfs/dbraw/zinc/33/85/46/527338546.db2.gz	FHNIICXOEQWYNK-LDADJPATSA-N	0	0	375.410	2.220	10	30		GEEERN
O=[N+]([O-])c1ccc(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	ZINC000100039901	527345907	/nfs/dbraw/zinc/34/59/07/527345907.db2.gz	SYWXBWUUIALZAS-QGOAFFKASA-N	0	0	375.406	2.366	10	30		GEEERN
COCCN1C(=O)C[C@@H](CNc2snc(Cl)c2C#N)[C@@H]1c1cnn(C)c1	ZINC000275294486	570689758	/nfs/dbraw/zinc/68/97/58/570689758.db2.gz	MCUVMQYGGAYILE-IINYFYTJSA-N	0	0	394.888	2.050	10	30		GEEERN
COC(=O)C[C@H](NS(=O)(=O)CCCC#N)c1cccc(Br)c1	ZINC000104113414	643177879	/nfs/dbraw/zinc/17/78/79/643177879.db2.gz	LYPGGBQURGNFRU-ZDUSSCGKSA-N	0	0	389.271	2.276	10	30		GEEERN
CCO[C@H]1C[C@@H](NS(=O)(=O)c2cc(C#N)ccc2Cl)C12CCOCC2	ZINC000185930375	532339113	/nfs/dbraw/zinc/33/91/13/532339113.db2.gz	MJEQXWIOZLIVHZ-CVEARBPZSA-N	0	0	384.885	2.464	10	30		GEEERN
CS(=O)(=O)CC1(CNc2nc(C(F)(F)F)ccc2C#N)CCOCC1	ZINC000301832036	532760874	/nfs/dbraw/zinc/76/08/74/532760874.db2.gz	ITRGUJGFPBZCCC-UHFFFAOYSA-N	0	0	377.388	2.225	10	30		GEEERN
C=CCOC(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@H](C(=O)OCC=C)C(=O)C[C@@]1(C)O	ZINC000004125049	209137601	/nfs/dbraw/zinc/13/76/01/209137601.db2.gz	OCPOZZKOKGATOY-NXWNEQKCSA-N	0	0	386.444	2.493	10	30		GEEERN
CC(C)(C)OC(=O)N[C@H]1CCCN(S(=O)(=O)Cc2ccccc2C#N)C1	ZINC000095087174	211220644	/nfs/dbraw/zinc/22/06/44/211220644.db2.gz	MVIGWERGHCCNIR-INIZCTEOSA-N	0	0	379.482	2.377	10	30		GEEERN
N#Cc1cccc(CN2Cc3[nH]cnc3C[C@H]2c2nc(-c3cnccn3)no2)c1	ZINC000015675478	211126487	/nfs/dbraw/zinc/12/64/87/211126487.db2.gz	CZLACOUGLJLINQ-SFHVURJKSA-N	0	0	384.403	2.421	10	30		GEEERN
C=C(C)CN(CC)C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(CCOC)C1=O	ZINC000014882251	518593226	/nfs/dbraw/zinc/59/32/26/518593226.db2.gz	DYABLEHDGXDGPM-NRFANRHFSA-N	0	0	390.455	2.284	10	30		GEEERN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N=NCc1cccnc1	ZINC000005158333	527338794	/nfs/dbraw/zinc/33/87/94/527338794.db2.gz	OYQLOEIKQRNNFZ-LDADJPATSA-N	0	0	375.410	2.220	10	30		GEEERN
CCn1c2ccc(C)cc2nc1NC(=O)Cn1cc(C[C@H]2NC(=O)NC2=O)nn1	ZINC000328613398	570585214	/nfs/dbraw/zinc/58/52/14/570585214.db2.gz	RXYABFXTNTWZGJ-CYBMUJFWSA-N	0	0	396.411	2.040	10	30		GEEERN
COCCCNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1	ZINC000155453950	644072307	/nfs/dbraw/zinc/07/23/07/644072307.db2.gz	FHFFXWAKLSQHFD-QLFBSQMISA-N	0	0	379.254	2.414	10	30		GEEERN
Cc1cccc(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c1C#N	ZINC000156251908	531724366	/nfs/dbraw/zinc/72/43/66/531724366.db2.gz	ORUKDNHYVXIGOC-ZDUSSCGKSA-N	0	0	378.475	2.310	10	30		GEEERN
CCOCCN1CCN(S(=O)(=O)c2cccc(Cl)c2C#N)C[C@@H]1CC	ZINC000157668208	531751911	/nfs/dbraw/zinc/75/19/11/531751911.db2.gz	LLAOAVHHOKGEBD-AWEZNQCLSA-N	0	0	385.917	2.333	10	30		GEEERN
CCn1cnnc1[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C1	ZINC000174716977	532075508	/nfs/dbraw/zinc/07/55/08/532075508.db2.gz	VUWXYFOFZHEMAC-GFCCVEGCSA-N	0	0	379.873	2.391	10	30		GEEERN
C[C@H](C#N)NC(=O)Cc1csc(NC(=O)c2ccc(Br)o2)n1	ZINC000125245418	532133901	/nfs/dbraw/zinc/13/39/01/532133901.db2.gz	JQJBDGVFLAGZDR-SSDOTTSWSA-N	0	0	383.227	2.322	10	30		GEEERN
N#Cc1cccc(S(=O)(=O)CCN2C[C@@H](c3ccsc3)[C@H](CO)C2)c1	ZINC000188121157	532346692	/nfs/dbraw/zinc/34/66/92/532346692.db2.gz	KQMHHYRBHDTOFC-WMZOPIPTSA-N	0	0	376.503	2.101	10	30		GEEERN
Cn1c(CS(=O)(=O)Cc2cc(C#N)ccc2Br)nnc1C1CC1	ZINC000191618740	532361607	/nfs/dbraw/zinc/36/16/07/532361607.db2.gz	OLOYXDXIBZZVQF-UHFFFAOYSA-N	0	0	395.282	2.442	10	30		GEEERN
COCCOc1cc2ncnc(NC3=CC(=O)C(Cl)=CC3=O)c2cc1OC	ZINC000101131177	222468218	/nfs/dbraw/zinc/46/82/18/222468218.db2.gz	JJWDGFHYXVCNTQ-UHFFFAOYSA-N	0	0	389.795	2.234	10	30		GEEERN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccccc2)cc1OC	ZINC000096336447	523560428	/nfs/dbraw/zinc/56/04/28/523560428.db2.gz	DQGCXCPPYRLBJF-SFHVURJKSA-N	0	0	383.400	2.274	10	30		GEEERN
CN1CC(=O)N(c2cccc(F)c2)C[C@]12CCN(C(=O)c1cccc(C#N)c1)C2	ZINC000096077290	536331171	/nfs/dbraw/zinc/33/11/71/536331171.db2.gz	BFEVCUOTRSNHRM-JOCHJYFZSA-N	0	0	392.434	2.261	10	30		GEEERN
N#Cc1cccc(NC(=O)N2CCC(c3cc4n(n3)CCCNC4=O)CC2)c1	ZINC000065225843	570738921	/nfs/dbraw/zinc/73/89/21/570738921.db2.gz	ORDXWEMGYMLSLV-UHFFFAOYSA-N	0	0	378.436	2.300	10	30		GEEERN
Cc1csc([C@@H]2CN(CCS(=O)(=O)c3cccc(C#N)c3)CCO2)n1	ZINC000128557802	643804042	/nfs/dbraw/zinc/80/40/42/643804042.db2.gz	YTEIUTPNROSEES-INIZCTEOSA-N	0	0	377.491	2.170	10	30		GEEERN
CCO[C@H]1C[C@@H](NS(=O)(=O)c2ccc(C#N)cc2Cl)C12CCOCC2	ZINC000185149392	645036436	/nfs/dbraw/zinc/03/64/36/645036436.db2.gz	SBUPDOSYXNJUCM-CVEARBPZSA-N	0	0	384.885	2.464	10	30		GEEERN
N#Cc1cc(F)c(S(=O)(=O)N2C[C@@H](c3ccsc3)[C@H](CO)C2)c(F)c1	ZINC000249198022	645549354	/nfs/dbraw/zinc/54/93/54/645549354.db2.gz	CHTCTDQITRMEEU-STQMWFEESA-N	0	0	384.429	2.295	10	30		GEEERN
CCn1cnnc1[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1	ZINC000183054631	532321308	/nfs/dbraw/zinc/32/13/08/532321308.db2.gz	FDHWQYJMGUXXDF-ZDUSSCGKSA-N	0	0	379.873	2.391	10	30		GEEERN
CO[C@H]1C[C@H](c2nc(C)no2)N(S(=O)(=O)c2ccc(C#N)cc2Cl)C1	ZINC000189185767	532351210	/nfs/dbraw/zinc/35/12/10/532351210.db2.gz	VGARJRQTHPBGNQ-WCQYABFASA-N	0	0	382.829	2.054	10	30		GEEERN
CO[C@H]1C[C@H](c2nc(C)no2)N(S(=O)(=O)c2cc(C#N)ccc2Cl)C1	ZINC000189186846	532351299	/nfs/dbraw/zinc/35/12/99/532351299.db2.gz	ZADOETGYLPWWNF-WCQYABFASA-N	0	0	382.829	2.054	10	30		GEEERN
N#Cc1cccc(Cl)c1N1CCN(c2ccccc2S(N)(=O)=O)CC1	ZINC000302609292	532771601	/nfs/dbraw/zinc/77/16/01/532771601.db2.gz	BHEKFDACBJPBKM-UHFFFAOYSA-N	0	0	376.869	2.186	10	30		GEEERN
O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1/N=C/c1ccccc1I	ZINC000005023768	209559752	/nfs/dbraw/zinc/55/97/52/209559752.db2.gz	XNZDWYVVIVZEOD-RLPNTBFDSA-N	0	0	392.196	2.432	10	30		GEEERN
CN1C(C(=O)c2ccccc2)=C(N2CCOCC2)c2ccccc2S1(=O)=O	ZINC000002470890	209366626	/nfs/dbraw/zinc/36/66/26/209366626.db2.gz	SLYBDJWJQVJLBC-UHFFFAOYSA-N	0	0	384.457	2.204	10	30		GEEERN
COC1=C[C@@H]2C(=C3C2c2c(cc(OC)c(OC)c2OC)CC[C@@H]3NC(C)=O)C1=O	ZINC000001996058	209344122	/nfs/dbraw/zinc/34/41/22/209344122.db2.gz	VKPVZFOUXUQJMW-LXIYXOSZSA-N	0	0	399.443	2.276	10	30	biogenic,in-vitro	GEEERN
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccccc2F)CC1	ZINC000007983085	209173313	/nfs/dbraw/zinc/17/33/13/209173313.db2.gz	XCQVEHFSWLWQKW-UHFFFAOYSA-N	0	0	390.396	2.116	10	30		GEEERN
N#Cc1cccc(S(=O)(=O)NC[C@H]2CCc3nc(C(F)(F)F)cn3C2)c1	ZINC000328624766	209148680	/nfs/dbraw/zinc/14/86/80/209148680.db2.gz	KELWPUYRZVEIDS-GFCCVEGCSA-N	0	0	384.383	2.314	10	30		GEEERN
CN1CC(=O)N(c2cccc(F)c2)C[C@@]12CCN(C(=O)c1cccc(C#N)c1)C2	ZINC000096077289	536331072	/nfs/dbraw/zinc/33/10/72/536331072.db2.gz	BFEVCUOTRSNHRM-QFIPXVFZSA-N	0	0	392.434	2.261	10	30		GEEERN
N#Cc1c(F)cccc1S(=O)(=O)NC[C@H]1CC[C@@H](c2nc(C3CC3)no2)O1	ZINC000583623037	570801385	/nfs/dbraw/zinc/80/13/85/570801385.db2.gz	MFXVXSHDURJFIK-RISCZKNCSA-N	0	0	392.412	2.156	10	30		GEEERN
NC(=O)Cn1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc21	ZINC000015934586	570909809	/nfs/dbraw/zinc/90/98/09/570909809.db2.gz	SENSFSXBBHCNHB-AWQFTUOYSA-N	0	0	390.852	2.092	10	30		GEEERN
CC(C)c1nnc2n1C[C@@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)CC2	ZINC000181726678	644944963	/nfs/dbraw/zinc/94/49/63/644944963.db2.gz	LZUFLROMNPKASN-LBPRGKRZSA-N	0	0	379.873	2.220	10	30		GEEERN
CCOC(=O)c1cc(Br)cc(S(=O)(=O)N[C@@H](C#N)CC)c1	ZINC000158123083	531766863	/nfs/dbraw/zinc/76/68/63/531766863.db2.gz	NBOCQPBRBKKXOW-LLVKDONJSA-N	0	0	375.244	2.206	10	30		GEEERN
CCn1cnnc1C1CCN(S(=O)(=O)c2cccc(Cl)c2C#N)CC1	ZINC000113862189	531951115	/nfs/dbraw/zinc/95/11/15/531951115.db2.gz	OGTZEQOHNWLSPF-UHFFFAOYSA-N	0	0	379.873	2.391	10	30		GEEERN
CCOCC(=O)COc1c(I)cc(C#N)cc1[N+](=O)[O-]	ZINC000186299629	532340566	/nfs/dbraw/zinc/34/05/66/532340566.db2.gz	LUDRTUJSZHEJPP-UHFFFAOYSA-N	0	0	390.133	2.055	10	30		GEEERN
N#Cc1ccc(S(=O)(=O)N2CCC(Nc3cccnn3)CC2)c(Cl)c1	ZINC000183719137	532328421	/nfs/dbraw/zinc/32/84/21/532328421.db2.gz	YLLDTJYDNYSLKG-UHFFFAOYSA-N	0	0	377.857	2.267	10	30		GEEERN
C#CCN1C(=O)[C@@](O)(CC(=O)c2cccnc2)c2cc(Br)ccc21	ZINC000004724211	212079491	/nfs/dbraw/zinc/07/94/91/212079491.db2.gz	MYVAYAWKAAFQHI-GOSISDBHSA-N	0	0	385.217	2.285	10	30		GEEERN
N#Cc1cccc(NC(=O)N2CCC[C@@H](O)[C@H](NC(=O)c3ccc(O)cc3)C2)c1	ZINC000015672288	221339268	/nfs/dbraw/zinc/33/92/68/221339268.db2.gz	HYUMZERQBAXQNT-RTBURBONSA-N	0	0	394.431	2.051	10	30		GEEERN
N#Cc1ccc(NC(=O)c2nn(-c3ccccc3)c3c2CS(=O)(=O)CC3)cc1	ZINC000041070350	221936601	/nfs/dbraw/zinc/93/66/01/221936601.db2.gz	NTVCRCRAQBNQNK-UHFFFAOYSA-N	0	0	392.440	2.467	10	30		GEEERN
COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)N2CCOCC2)CC1	ZINC000064473596	537020066	/nfs/dbraw/zinc/02/00/66/537020066.db2.gz	MQWOVUAVSRRBDG-UHFFFAOYSA-N	0	0	380.448	2.190	10	30		GEEERN
C=C(Br)CNC(=O)N1CCC(N(C)CC(=O)OC(C)(C)C)CC1	ZINC000192240553	645198891	/nfs/dbraw/zinc/19/88/91/645198891.db2.gz	BYRAFQROSKDUAJ-UHFFFAOYSA-N	0	0	390.322	2.343	10	30		GEEERN
CS(=O)(=O)N(Cc1cn2c(n1)CCCC2)Cc1cn2ccccc2c1C#N	ZINC000328614279	212085841	/nfs/dbraw/zinc/08/58/41/212085841.db2.gz	AFKMEMFSLWUYBK-UHFFFAOYSA-N	0	0	383.477	2.306	10	30		GEEERN
O=[N+]([O-])c1ccc(/C=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	ZINC000005944552	220909946	/nfs/dbraw/zinc/90/99/46/220909946.db2.gz	SYWXBWUUIALZAS-AQTBWJFISA-N	0	0	375.406	2.366	10	30		GEEERN
COc1cc(-c2c3c(N)c(C(N)=O)sc3nc(N)c2C#N)cc(OC)c1OC	ZINC000020808191	221512214	/nfs/dbraw/zinc/51/22/14/221512214.db2.gz	WKLNFJPPECHUPI-UHFFFAOYSA-N	0	0	399.432	2.124	10	30		GEEERN
CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)Cc2ccccc2C#N)CC1	ZINC000095087292	222330926	/nfs/dbraw/zinc/33/09/26/222330926.db2.gz	MKVQVRLESRMNNR-UHFFFAOYSA-N	0	0	379.482	2.377	10	30		GEEERN
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1/N=C/c1ccc(I)o1	ZINC000005091954	570428567	/nfs/dbraw/zinc/42/85/67/570428567.db2.gz	LAOLRPKCZOHAKD-TXNAXGKRSA-N	0	0	382.157	2.025	10	30		GEEERN
O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1/N=C/c1cccc(I)c1	ZINC000005092096	570428992	/nfs/dbraw/zinc/42/89/92/570428992.db2.gz	BJESTCZWTBUTHC-CJQBKQRZSA-N	0	0	392.196	2.432	10	30		GEEERN
CC(C)c1nnc2n1C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1C#N)CC2	ZINC000181727038	644945424	/nfs/dbraw/zinc/94/54/24/644945424.db2.gz	PMSGPXPLUMZZEZ-ZDUSSCGKSA-N	0	0	379.873	2.220	10	30		GEEERN
CCO[C@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2C#N)C12CCOCC2	ZINC000185148962	645036511	/nfs/dbraw/zinc/03/65/11/645036511.db2.gz	LCBWDEFUNZXDGD-CVEARBPZSA-N	0	0	384.885	2.464	10	30		GEEERN
CC(C)c1nc2n(n1)C[C@@H](NS(=O)(=O)c1cccc(Cl)c1C#N)CC2	ZINC000157809952	531756239	/nfs/dbraw/zinc/75/62/39/531756239.db2.gz	HJVBYZLTTHUHNH-NSHDSACASA-N	0	0	379.873	2.220	10	30		GEEERN
N#Cc1cc(Cl)ccc1S(=O)(=O)N1CCC(Nc2cccnn2)CC1	ZINC000120874228	532000231	/nfs/dbraw/zinc/00/02/31/532000231.db2.gz	UFKLAXSQLSKEIK-UHFFFAOYSA-N	0	0	377.857	2.267	10	30		GEEERN
C=C1C[C@@H]2OC(=O)[C@H](COC)[C@H]2[C@H](OC(=O)/C(C)=C\C)C[C@@]2(C)OC1=CC2=O	ZINC000252507133	291113498	/nfs/dbraw/zinc/11/34/98/291113498.db2.gz	ZDJAPMXSTBJTHU-IIIPVASISA-N	0	0	390.432	2.261	10	30		GEEERN
C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c1ncnc2N	ZINC000013642858	212149238	/nfs/dbraw/zinc/14/92/38/212149238.db2.gz	HQUQVRWDKQHIOE-UHFFFAOYSA-N	0	0	381.436	2.439	10	30		GEEERN
N#Cc1ccc(S(=O)(=O)NC[C@H]2CCc3nc(C(F)(F)F)cn3C2)cc1	ZINC000328640558	212089545	/nfs/dbraw/zinc/08/95/45/212089545.db2.gz	XLODXGWNCIWXQV-GFCCVEGCSA-N	0	0	384.383	2.314	10	30		GEEERN
N#Cc1cccc(S(=O)(=O)NC[C@@H]2CCc3nc(C(F)(F)F)cn3C2)c1	ZINC000328624767	212085063	/nfs/dbraw/zinc/08/50/63/212085063.db2.gz	KELWPUYRZVEIDS-LBPRGKRZSA-N	0	0	384.383	2.314	10	30		GEEERN
C=CCNC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4cccs4)cc3C(=O)N2C1	ZINC000015708891	518910496	/nfs/dbraw/zinc/91/04/96/518910496.db2.gz	YYBQKRPYJOPBEW-BBRMVZONSA-N	0	0	396.472	2.436	10	30		GEEERN
CCOC(=O)/C(C#N)=N/O[PH](N1CCCC1)(N1CCCC1)N1CCCC1	ZINC000071788599	520399235	/nfs/dbraw/zinc/39/92/35/520399235.db2.gz	CXXOMEBXQQWYHM-KNTRCKAVSA-N	0	0	383.433	2.143	10	30		GEEERN
COC(=O)/C(=N/Nc1ccccc1OC)Sc1nnnn1-c1ccccc1	ZINC000033350449	522740679	/nfs/dbraw/zinc/74/06/79/522740679.db2.gz	XBEFUBZPVLJIAW-CYVLTUHYSA-N	0	0	384.421	2.362	10	30		GEEERN
CCn1cc([C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)CCO2)cn1	ZINC000189229341	523481704	/nfs/dbraw/zinc/48/17/04/523481704.db2.gz	NGIZDSWJGVUWIO-OAHLLOKOSA-N	0	0	380.857	2.190	10	30		GEEERN
COCCCNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Br)cc1	ZINC000155453727	644072134	/nfs/dbraw/zinc/07/21/34/644072134.db2.gz	FHFFXWAKLSQHFD-RBSFLKMASA-N	0	0	379.254	2.414	10	30		GEEERN
CCOCCN1CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C[C@@H]1CC	ZINC000184743553	645025061	/nfs/dbraw/zinc/02/50/61/645025061.db2.gz	GZJQUIMXNPXBBD-HNNXBMFYSA-N	0	0	385.917	2.333	10	30		GEEERN
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCC2)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1	ZINC000329171567	647319135	/nfs/dbraw/zinc/31/91/35/647319135.db2.gz	KPAIYMYZDNYUNY-ZIBATOQPSA-N	0	0	379.507	2.204	10	30		GEEERN
CC(C)c1nc2n(n1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1C#N)CC2	ZINC000157809498	531756603	/nfs/dbraw/zinc/75/66/03/531756603.db2.gz	RMBIYBZKMSMZFU-CYBMUJFWSA-N	0	0	379.873	2.220	10	30		GEEERN
Cc1csc([C@@H]2CN(S(=O)(=O)c3c(F)cc(C#N)cc3F)CCO2)n1	ZINC000193948946	532439585	/nfs/dbraw/zinc/43/95/85/532439585.db2.gz	VKKKBMIPHKAPJN-ZDUSSCGKSA-N	0	0	385.417	2.364	10	30		GEEERN
COC(=O)[C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OC(C)(C)C	ZINC000002381418	212144595	/nfs/dbraw/zinc/14/45/95/212144595.db2.gz	UKVKNGDXVREPDE-DZGCQCFKSA-N	0	0	399.465	2.251	10	30		GEEERN
C=CCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(C)cc1	ZINC000004125051	212078232	/nfs/dbraw/zinc/07/82/32/212078232.db2.gz	OCPOZZKOKGATOY-MDPIYQRISA-N	0	0	386.444	2.493	10	30		GEEERN
COc1ccc(CC(C)N=Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1	ZINC000004963772	523865348	/nfs/dbraw/zinc/86/53/48/523865348.db2.gz	DTFIDKGHVVGHGF-WOJGMQOQSA-N	0	0	378.410	2.281	10	30		GEEERN
CCO[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(C#N)c(Cl)c2)C12CCOCC2	ZINC000185150191	645037096	/nfs/dbraw/zinc/03/70/96/645037096.db2.gz	ZBLJWOSJKKGVLR-HZPDHXFCSA-N	0	0	384.885	2.464	10	30		GEEERN
CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000085576534	717136615	/nfs/dbraw/zinc/13/66/15/717136615.db2.gz	ZVPMBHRQDPDKEF-OAHLLOKOSA-O	0	0	384.430	2.091	10	30		GEEERN
CCOCCN1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C[C@@H]1CC	ZINC000183666280	532327538	/nfs/dbraw/zinc/32/75/38/532327538.db2.gz	MTVAWIRSYFPFGU-HNNXBMFYSA-N	0	0	385.917	2.333	10	30		GEEERN
Cc1nnc(N2CCN(Cc3ccc(Br)cn3)CC2)c(C#N)c1C	ZINC000301267997	532747710	/nfs/dbraw/zinc/74/77/10/532747710.db2.gz	WSGWPWGYPLPIQU-UHFFFAOYSA-N	0	0	387.285	2.445	10	30		GEEERN
Cc1nc(N2C[C@@H](C(F)(F)F)[C@H](S(=O)(=O)N(C)C)C2)c(Cl)cc1C#N	ZINC000292563030	532916702	/nfs/dbraw/zinc/91/67/02/532916702.db2.gz	JTBLSWIXMPHCIH-ZYHUDNBSSA-N	0	0	396.822	2.174	10	30		GEEERN
C=C1C(=O)O[C@@H]2CC(=O)n3ccc(c32)COC(=O)[C@](C)(OC(C)=O)[C@H](C)[C@H]1C	ZINC000006031834	570816027	/nfs/dbraw/zinc/81/60/27/570816027.db2.gz	HKLADSWGNVREOU-VNSXCTTFSA-N	0	0	389.404	2.323	10	30		GEEERN
C=CCOc1c(Br)cc([C@H]2NC(=O)[C@@H]3COCCN32)cc1OCC	ZINC000093883908	643081631	/nfs/dbraw/zinc/08/16/31/643081631.db2.gz	NMFKBSSBQDXJEN-BBRMVZONSA-N	0	0	397.269	2.242	10	30		GEEERN
CCOCCN1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1CC	ZINC000116899054	643475091	/nfs/dbraw/zinc/47/50/91/643475091.db2.gz	KLPIMEHVIIZTCZ-HNNXBMFYSA-N	0	0	385.917	2.333	10	30		GEEERN
CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)N[C@H](C)C#N	ZINC000125888736	643714763	/nfs/dbraw/zinc/71/47/63/643714763.db2.gz	XUSPPTIWZGAFET-ZWNOBZJWSA-N	0	0	384.299	2.329	10	30		GEEERN
CCO[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)c(C#N)c2)C12CCOCC2	ZINC000185151633	645036870	/nfs/dbraw/zinc/03/68/70/645036870.db2.gz	APNHNHDNMVFHAL-HZPDHXFCSA-N	0	0	384.885	2.464	10	30		GEEERN
COCCCNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@H]1c1ccc(Br)cc1	ZINC000249723852	645558986	/nfs/dbraw/zinc/55/89/86/645558986.db2.gz	FHFFXWAKLSQHFD-SOUVJXGZSA-N	0	0	379.254	2.414	10	30		GEEERN
C[C@H](C(=O)Nc1sc2c(c1C#N)CCC2)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1	ZINC000329171564	647319213	/nfs/dbraw/zinc/31/92/13/647319213.db2.gz	KPAIYMYZDNYUNY-JRPNMDOOSA-N	0	0	379.507	2.204	10	30		GEEERN
CCOCCN1CCN(S(=O)(=O)c2cccc(Cl)c2C#N)C[C@H]1CC	ZINC000157668049	531752100	/nfs/dbraw/zinc/75/21/00/531752100.db2.gz	LLAOAVHHOKGEBD-CQSZACIVSA-N	0	0	385.917	2.333	10	30		GEEERN
CCn1cc([C@@H]2CN(S(=O)(=O)c3cc(C#N)ccc3Cl)CCO2)cn1	ZINC000189220711	532351364	/nfs/dbraw/zinc/35/13/64/532351364.db2.gz	YEFMJVSEKOBQLS-HNNXBMFYSA-N	0	0	380.857	2.190	10	30		GEEERN
O=C(NCC(F)(F)C(F)F)[C@H]1CCC[C@@H]1C(=O)NCC(F)(F)C(F)F	ZINC000192028555	532378708	/nfs/dbraw/zinc/37/87/08/532378708.db2.gz	FAVOYHZKAQKAQL-BQBZGAKWSA-N	0	0	384.267	2.436	10	30		GEEERN
C#CCNC(=O)CNc1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1Cl	ZINC000302728212	532773905	/nfs/dbraw/zinc/77/39/05/532773905.db2.gz	KQMGAUJKLGWIHB-UHFFFAOYSA-N	0	0	385.638	2.354	10	30		GEEERN
C=CCOC(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@H](C(=O)OCC=C)C(=O)C[C@@]1(C)O	ZINC000004125050	212077833	/nfs/dbraw/zinc/07/78/33/212077833.db2.gz	OCPOZZKOKGATOY-LMVRJCEZSA-N	0	0	386.444	2.493	10	30		GEEERN
O=C1C=CC(=NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)C=C1	ZINC000005234099	220847695	/nfs/dbraw/zinc/84/76/95/220847695.db2.gz	WXZUENQFOGAJDX-UHFFFAOYSA-N	0	0	377.377	2.287	10	30		GEEERN
N#CC1(c2cccnc2)CC[NH+](Cc2cc(C(=O)[O-])c(=O)n3ccccc23)CC1	ZINC000059262674	222055795	/nfs/dbraw/zinc/05/57/95/222055795.db2.gz	FIVQVYLRWKPDSR-UHFFFAOYSA-N	0	0	388.427	2.450	10	30		GEEERN
O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O	ZINC000005091992	570428641	/nfs/dbraw/zinc/42/86/41/570428641.db2.gz	POKZOMZXZUKMTB-SAUCPJNHSA-N	0	0	377.194	2.001	10	30		GEEERN
Cc1nc(CN2CCCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cs1	ZINC000116351405	643459601	/nfs/dbraw/zinc/45/96/01/643459601.db2.gz	MUHCIOGRCXKDOU-UHFFFAOYSA-N	0	0	376.507	2.220	10	30		GEEERN
COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1	ZINC000157111079	644131282	/nfs/dbraw/zinc/13/12/82/644131282.db2.gz	CSFNDZCJZATBTQ-SNVBAGLBSA-N	0	0	376.356	2.151	10	30		GEEERN
CCO[C@@H]1C[C@H](NS(=O)(=O)c2ccc(Cl)cc2C#N)C12CCOCC2	ZINC000185148904	645036230	/nfs/dbraw/zinc/03/62/30/645036230.db2.gz	LCBWDEFUNZXDGD-JKSUJKDBSA-N	0	0	384.885	2.464	10	30		GEEERN
Cn1cc([C@@H]2CCN(S(=O)(=O)c3cc(Br)cc(C#N)c3)C2)cn1	ZINC000155223738	531666721	/nfs/dbraw/zinc/66/67/21/531666721.db2.gz	NHBBABPVYHDZCP-GFCCVEGCSA-N	0	0	395.282	2.232	10	30		GEEERN
CC(C)c1nc2n(n1)C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1C#N)CC2	ZINC000157809650	531755536	/nfs/dbraw/zinc/75/55/36/531755536.db2.gz	RMBIYBZKMSMZFU-ZDUSSCGKSA-N	0	0	379.873	2.220	10	30		GEEERN
CCn1cnnc1C1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC1	ZINC000183054685	532321315	/nfs/dbraw/zinc/32/13/15/532321315.db2.gz	PXQBALWNUOEVQU-UHFFFAOYSA-N	0	0	379.873	2.391	10	30		GEEERN
CC(C)c1nc2n(n1)C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1Cl)CC2	ZINC000183674431	532327355	/nfs/dbraw/zinc/32/73/55/532327355.db2.gz	UFVPQETXOHJSMY-LBPRGKRZSA-N	0	0	379.873	2.220	10	30		GEEERN
C=CCN(Cc1cc(Br)ccc1F)C(=O)[C@H]1C[C@@H](O)CN1C(C)=O	ZINC000192199911	532393913	/nfs/dbraw/zinc/39/39/13/532393913.db2.gz	UWDRZRZUMDTDDZ-GDBMZVCRSA-N	0	0	399.260	2.085	10	30		GEEERN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000022057527	221552085	/nfs/dbraw/zinc/55/20/85/221552085.db2.gz	PVYKGJCGTZQNJL-KRWDZBQOSA-N	0	0	385.376	2.459	10	30	in-vitro	GEEERN
C[C@H]1CN(S(=O)(=O)Cc2ccccc2C#N)CCN1C(=O)OC(C)(C)C	ZINC000095090829	222330127	/nfs/dbraw/zinc/33/01/27/222330127.db2.gz	SEFRQJXRTVKQPK-AWEZNQCLSA-N	0	0	379.482	2.329	10	30		GEEERN
CC(C)(C)OC(=O)N1CCC[C@@H]1CNS(=O)(=O)Cc1ccccc1C#N	ZINC000095085835	222330955	/nfs/dbraw/zinc/33/09/55/222330955.db2.gz	RDZLEKVHNZIVRX-MRXNPFEDSA-N	0	0	379.482	2.377	10	30		GEEERN
O=[N+]([O-])c1ccccc1/C=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000100039891	527397114	/nfs/dbraw/zinc/39/71/14/527397114.db2.gz	HJFQBOMRFLLFKP-QGOAFFKASA-N	0	0	375.406	2.366	10	30		GEEERN
C=CCOc1c(Br)cc([C@H]2NC(=O)[C@H]3COCCN32)cc1OCC	ZINC000093883906	643081485	/nfs/dbraw/zinc/08/14/85/643081485.db2.gz	NMFKBSSBQDXJEN-CJNGLKHVSA-N	0	0	397.269	2.242	10	30		GEEERN
C=C(Br)CNC(=O)N1CCN(Cc2cnn(C(C)(C)C)c2)CC1	ZINC000114023845	643406129	/nfs/dbraw/zinc/40/61/29/643406129.db2.gz	FUDHQUBESBIYSO-UHFFFAOYSA-N	0	0	384.322	2.374	10	30		GEEERN
CCOCCN1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@H]1CC	ZINC000116899050	643475069	/nfs/dbraw/zinc/47/50/69/643475069.db2.gz	KLPIMEHVIIZTCZ-OAHLLOKOSA-N	0	0	385.917	2.333	10	30		GEEERN
CCC[C@H](NC(=O)NCc1ccc(Br)cc1)C(=O)N[C@H](C)C#N	ZINC000125324355	643706328	/nfs/dbraw/zinc/70/63/28/643706328.db2.gz	ZWHNBLHKVYASOW-RISCZKNCSA-N	0	0	381.274	2.445	10	30		GEEERN
CC(C)c1nnc2n1C[C@H](NS(=O)(=O)c1ccc(Cl)cc1C#N)CC2	ZINC000181727019	644945350	/nfs/dbraw/zinc/94/53/50/644945350.db2.gz	PMSGPXPLUMZZEZ-CYBMUJFWSA-N	0	0	379.873	2.220	10	30		GEEERN
CCO[C@@H]1C[C@H](NS(=O)(=O)c2ccc(Cl)c(C#N)c2)C12CCOCC2	ZINC000185151591	645036880	/nfs/dbraw/zinc/03/68/80/645036880.db2.gz	APNHNHDNMVFHAL-JKSUJKDBSA-N	0	0	384.885	2.464	10	30		GEEERN
Cc1csc([C@H]2CN(S(=O)(=O)c3c(F)cc(C#N)cc3F)CCO2)n1	ZINC000193948960	532439055	/nfs/dbraw/zinc/43/90/55/532439055.db2.gz	VKKKBMIPHKAPJN-CYBMUJFWSA-N	0	0	385.417	2.364	10	30		GEEERN
N#Cc1cc(Br)cc(S(=O)(=O)N2CCN3CCCC[C@H]3C2)c1	ZINC000246175105	532532241	/nfs/dbraw/zinc/53/22/41/532532241.db2.gz	GLPGJMNMDSAIIW-AWEZNQCLSA-N	0	0	384.299	2.180	10	30		GEEERN
N#Cc1cc(Br)cnc1NC1CC([N@H+](CC(=O)[O-])CC2CC2)C1	ZINC000263538650	532630549	/nfs/dbraw/zinc/63/05/49/532630549.db2.gz	BCXCJKWFZXTSOZ-UHFFFAOYSA-N	0	0	379.258	2.455	10	30		GEEERN
O=c1[nH]c(=O)n(COCCO)c(Sc2ccccc2)c1C#Cc1ccccc1	ZINC000006578462	212148120	/nfs/dbraw/zinc/14/81/20/212148120.db2.gz	BGJLZQABPYKBBO-UHFFFAOYSA-N	0	0	394.452	2.054	10	30		GEEERN
N#Cc1cccc(CS(=O)(=O)NC[C@@H]2CCc3nc(C(F)(F)F)cn3C2)c1	ZINC000328629359	212087862	/nfs/dbraw/zinc/08/78/62/212087862.db2.gz	OTEIEHRSZHINCK-AWEZNQCLSA-N	0	0	398.410	2.456	10	30		GEEERN
Cc1c([C@H]2[C@H](CNc3c(C#N)nnc4ccccc43)CC(=O)N2C)cnn1C	ZINC000328608377	212084682	/nfs/dbraw/zinc/08/46/82/212084682.db2.gz	AFDMLSNWRANVCS-RNODOKPDSA-N	0	0	375.436	2.175	10	30		GEEERN
C#CCN1C(=O)[C@](O)(CC(=O)c2cccnc2)c2cc(Br)ccc21	ZINC000004724212	212080256	/nfs/dbraw/zinc/08/02/56/212080256.db2.gz	MYVAYAWKAAFQHI-SFHVURJKSA-N	0	0	385.217	2.285	10	30		GEEERN
C=CCON1C(=O)C[C@H](C(=O)OC)C12CCN(Cc1cc(F)ccc1F)CC2	ZINC000072149317	518998538	/nfs/dbraw/zinc/99/85/38/518998538.db2.gz	RIMNEPNRIUOCSC-MRXNPFEDSA-N	0	0	394.418	2.439	10	30		GEEERN
COc1ccc(/C=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC	ZINC000100224134	523461095	/nfs/dbraw/zinc/46/10/95/523461095.db2.gz	ZRETXHMMATZANX-ZHZULCJRSA-N	0	0	390.461	2.475	10	30		GEEERN
COc1ccc(/C=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1O	ZINC000100225792	523461786	/nfs/dbraw/zinc/46/17/86/523461786.db2.gz	SOCBEPVMFUKFOL-UYRXBGFRSA-N	0	0	376.434	2.172	10	30		GEEERN
C/C(=N/OCC(=O)OCC(=O)N(C)c1ccccc1)c1ccc2c(c1)OCO2	ZINC000061967700	527537756	/nfs/dbraw/zinc/53/77/56/527537756.db2.gz	NVKVWMPIOJUPMF-STZFKDTASA-N	0	0	384.388	2.362	10	30		GEEERN
C=C(Br)CNC(=O)[C@@H]1CCC[C@@H]1C(=O)NCC(=C)Br	ZINC000120684920	643621848	/nfs/dbraw/zinc/62/18/48/643621848.db2.gz	XJUDNMOGXKMQSS-PHIMTYICSA-N	0	0	394.107	2.452	10	30		GEEERN
C[C@H](C#N)NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	ZINC000125842080	643713505	/nfs/dbraw/zinc/71/35/05/643713505.db2.gz	QPSHCHDFIGXANS-SNVBAGLBSA-N	0	0	390.292	2.422	10	30		GEEERN
CCO[C@H]1C[C@H](NS(=O)(=O)c2ccc(C#N)cc2Cl)C12CCOCC2	ZINC000185149357	645036402	/nfs/dbraw/zinc/03/64/02/645036402.db2.gz	SBUPDOSYXNJUCM-HOTGVXAUSA-N	0	0	384.885	2.464	10	30		GEEERN